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[563.5271914215875,5.123536173333333,"C36H69NO3",5,"[SP (18:0)] N-(9Z-octadecenoyl)-sphing-4-enine",5,"Lipids: Sphingolipids","Ceramides","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.092313697829778,"d":"1.09"},{"v":1.0453986420763937,"d":"1.05"},{"v":1.6772061973372225,"d":"1.68"},1,0.5369134690665547,0.8067442905912381,0.395261831394781,108412.69272,118420.66927666667,113334.48175333334,181830.4401,16509.884665061047,19602.77035535678,27588.125119694156,118382.84449124866,0.1522873775278464,0.16553504109623593,0.24342216678361214,0.6510617497606148,0,0.15248591437161774,0.023434704431780643,0.3772756807605391,"pos549",259]
[174.01659413157913,7.200444753333333,"C6H6O6",3,"cis-Aconitate",4,"Carbohydrate Metabolism","Citrate cycle (TCA cycle)__Glyoxylate and dicarboxylate metabolism__C5-Branched dibasic acid metabolism__Reductive carboxylate cycle (CO2 fixation)","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.1465401361640999,"d":"1.15"},{"v":1.6936807372060538,"d":"1.69"},{"v":1.655981031196051,"d":"1.66"},1,0.825135145751566,0.3498602090604723,0.5169814964842404,17521.092609000003,20088.635905666666,29675.137046666667,29014.597006333333,15012.913068042397,11250.338212096362,12987.114207007511,23171.77357098709,0.856847994760941,0.5600349503533404,0.43764293949457334,0.7986246910797739,0,0.01873031664595548,0.37487574215742364,0.17328795965804847,2183,333]
[668.5371440308153,5.069339198333334,"C43H72O5",25,"[GL (18:0/22:6)] 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",5,"Lipids: Glycerolipids","Diradylglycerols","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.2572379364525035,"d":"1.26"},{"v":1.097748571631797,"d":"1.10"},{"v":1.6514592311729883,"d":"1.65"},1,0.4200206361284067,0.7382389654579271,0.23549532772390222,16159.386716666668,20316.194009999996,17738.94368666667,26686.568363333336,4914.510579107484,6271.770037040015,5824.811484367652,11024.311894798691,0.3041272955017962,0.3087079220622198,0.3283629277624813,0.41310339136544116,0,0.2721644916620802,0.042957369246055865,0.7606779872245366,"pos590",264]
[133.07384087429864,17.920999933333334,"C5H11NO3",4,"DL-&beta;-hydroxynorvaline",5,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9090721817060432,"d":"0.91"},{"v":1.6055810937070882,"d":"1.61"},{"v":1.6483691052286298,"d":"1.65"},1,0.7852725614869389,0.30790584258128884,0.11517395775222393,13600.685549666669,12364.004885333334,21837.00358,22418.94987,5762.300044108758,4521.709418582568,10243.300638671577,783.0889512875643,0.4236771759089734,0.36571559624231437,0.46907995417710036,0.03492977841640378,0,0.02850662193249926,0.49111180536918353,2.2994655516624527,3146,326]
[200.97653278080398,16.420553701666666,"C3H7NO5S2",1,"S-Sulfo-L-cysteine",6,"Amino Acid Metabolism","Cysteine metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8506342954872813,"d":"0.85"},{"v":1.3260058106843986,"d":"1.33"},{"v":1.6320499545843214,"d":"1.63"},1,0.6482779076496011,0.521484534998498,0.5386970327079217,32343.158529999997,27512.19987,42887.216146666666,52785.65041,15590.603543819956,3385.5363071680326,20612.72847238527,47231.28511803653,0.482037137138565,0.12305581971508237,0.4806264039590119,0.8947750904114801,0,0.09169164303494647,0.1664449470249957,0.16892438108818789,844,319]
[174.01643473153976,7.795051761666667,"C6H6O6",3,"L-Dehydroascorbate",8,"Carbohydrate Metabolism","Ascorbate and aldarate metabolism__Glutathione metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.1631847014857306,"d":"1.16"},{"v":1.7301264758219517,"d":"1.73"},{"v":1.581630325784087,"d":"1.58"},1,0.7533622170459864,0.22548129295369504,0.35765468849051485,31133.34342666667,36213.82878,53864.62174333333,49241.44010666667,19311.13228864471,17603.33206403841,19576.71157940567,23063.47915406703,0.6202717139625976,0.48609419818542615,0.3634428488644984,0.4683753989344541,0,0.037802343171007245,0.6833288084701877,0.36238644591014363,2137,335]
[216.0329892624416,13.260314215,"C14H20N6O5Se",1,"Se-Adenosylselenohomocysteine",8,"Amino Acid Metabolism","Selenoamino acid metabolism","1c'2c",{"v":1,"d":"1.00"},{"v":1.5745123379820631,"d":"1.57"},{"v":1.6571476494787187,"d":"1.66"},{"v":1.5813481265024611,"d":"1.58"},"NA",{"$error":"#DIV/0!"},{"$error":"#DIV/0!"},{"$error":"#DIV/0!"},5318.984863,8374.807292333333,8814.343263333334,8411.166748,"NA",3033.5933997575044,3158.608962180447,1105.9623069767774,"NA",0.36222844226333295,0.358348758133791,0.13148738339300575,"NA",{"$nulls":3},2588,123]
[373.9569783718158,23.090537066666666,"C5H13O13P3",1,"Deoxyribose triphosphate",5,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0538545369040688,"d":"1.05"},{"v":1.6664875890244504,"d":"1.67"},{"v":1.5720286309449594,"d":"1.57"},1,0.8120542600284885,0.10086356037937282,0.28781812187529676,7747.5984690000005,8164.8417966666675,12911.276693333333,12179.446614333334,2436.0390096602555,1374.3404948631319,3304.5886063558937,5337.1847193134845,0.31442504660088305,0.1683242038350593,0.2559459211390149,0.4382124154173343,0,0.022253587743221927,1.5819767657829686,0.5706384900242487,"pos2677",331]
[646.5048098697171,7.3307389149999995,"C35H71N2O6P",1,"SM(d18:1/12:0)",5,"Lipids: Sphingolipids","Ceramide phosphocholines (sphingomyelins)","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.3557763350269372,"d":"1.36"},{"v":1.1707965305446586,"d":"1.17"},{"v":1.5585027982058577,"d":"1.56"},1,0.3481925610084923,0.6220809509889429,0.39607729803027114,38498.29753,52195.080729999994,45073.673180000005,59999.70442666666,18111.744581113006,12436.122977313004,10515.408739370156,33265.640483010015,0.47045572773703387,0.23826235735976425,0.23329380539671726,0.5544300726292447,0,0.38865714886678815,0.09857425138696232,0.3222488579849253,"pos1526",305]
[202.142853180967,26.56774055,"C8H18N4O2",3,"NG,NG-Dimethyl-L-arginine",7,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.1898754082675953,"d":"1.19"},{"v":1.425801152466171,"d":"1.43"},{"v":1.556070190148585,"d":"1.56"},1,0.5396825372195699,0.17091281550245177,0.04703239628293249,6938.551432333334,8256.011718333333,9892.994628666667,10796.873046666668,1450.3558640842296,2957.3752379062853,2518.8885133429467,1801.4520127417247,0.20902862481146098,0.35820870158639984,0.25461335095078597,0.16684942065683447,0,0.15997838965069086,1.0331903555218052,2.783194897858684,"pos3795",399]
[73.05276200574673,29.612730183333333,"C3H7NO",6,"Aminoacetone",6,"Amino Acid Metabolism","Glycine, serine and threonine metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0378682916978796,"d":"1.04"},{"v":1.2070745358357593,"d":"1.21"},{"v":1.5500337839195635,"d":"1.55"},1,0.81999124504855,0.11836928753931356,0.16949284058991437,55802.10026,57915.23047,67357.29427,86495.14061666666,3559.610257330368,13897.633820756537,8148.292409133461,25435.647527422243,0.06378989752616827,0.23996509567471183,0.12097119543536351,0.29407024887269884,0,0.021695785914200363,1.6887582841874,1.4281402821762343,2785,271]
[188.11620114006814,17.176805566666665,"C8H16N2O3",7,"N6-Acetyl-L-lysine",8,"Amino Acid Metabolism","Lysine degradation","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.148030100411365,"d":"1.15"},{"v":1.3333706090198747,"d":"1.33"},{"v":1.5435911965834934,"d":"1.54"},1,0.5737271521174017,0.2811153656887053,0.0726109622826896,355085.79169999994,407649.1771,473460.9583333333,548107.3021,70299.88865639541,127123.24394468598,139154.75407985426,109487.29046682527,0.19798001018241088,0.3118447211129817,0.2939096701229679,0.1997552122501184,0,0.13092872546503848,0.5765083080683063,2.200727309470471,"pos2106",312]
[174.1367484217679,33.776648183333336,"C8H18N2O2",1,"Ne,Ne dimethyllysine",7,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8956225394871633,"d":"0.90"},{"v":1.1812509424390791,"d":"1.18"},{"v":1.5374129708252802,"d":"1.54"},1,0.6039405831645814,0.24769462799715591,0.06693585232882426,22001.598960000003,19705.127933333333,25989.409506666667,33825.54362,3465.5255289139664,6002.944440865742,3745.424008955766,6472.686725025233,0.15751243967379205,0.30463869410921807,0.1441134708349187,0.19135499484472832,0,0.10976701463970152,0.6107454990486915,2.5935305663195702,"pos3387",389]
[755.5821292604089,6.020066691666667,"C43H82NO7P",8,"PE(20:1(11Z)/P-18:1(9Z))",5,"Lipids: Glycerophospholipids","Glycerophosphoethanolamines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.6212060896707369,"d":"0.62"},{"v":0.7479075103661796,"d":"0.75"},{"v":1.5348514300696028,"d":"1.53"},1,0.22940746221237387,0.5525816009036825,0.42774862406327874,113633.39846,70589.75911333333,84987.27213666667,174410.38413,44205.286860519205,11425.367530243451,61734.21472807349,104167.86131573631,0.3890166751994122,0.16185587929121256,0.7263936490254645,0.5972572208664645,0,0.8887621803171512,0.14233636533756128,0.2884675795995715,"pos837",380]
[351.31373334292624,5.174329413333334,"C22H41NO2",1,"[FA (20:2)] N-(11Z,14Z-eicosadienoyl)-ethanolamine",5,"Lipids: Fatty Acyls","Fatty amides","1c'5c",{"v":1,"d":"1.00"},{"v":1.1863707256873899,"d":"1.19"},{"v":1.1842113459656392,"d":"1.18"},{"v":1.5193834452913686,"d":"1.52"},1,0.4040050283501464,0.4577295137913764,0.20694406874481644,7134.7218423333325,8464.425129666666,8449.018556,10840.378254,1513.9506364193144,1931.8638026959143,2272.0004007475864,3574.165431897889,0.2121947666461785,0.22823331450177198,0.2689070198732306,0.3297085533504382,0,0.2935040645891777,0.2317371015214924,0.9114062685182875,"pos3690",266]
[426.29547957238094,5.365798393333334,"C20H38N6O4",1,"Leupeptin",7,0,0,"5c",{"v":1,"d":"1.00"},{"v":1.1883316814217055,"d":"1.19"},{"v":1.1010004341491566,"d":"1.10"},{"v":1.4885661656084983,"d":"1.49"},1,0.25309065839541867,0.07739025081118593,0.13530214977463173,6450.958821666667,7665.878743333335,7102.508463333333,9602.679037666667,318.5974499928427,1337.245643934793,353.47698898633274,2268.883646656205,0.049387611795440045,0.1744412726457139,0.04976790817091681,0.23627610979774202,0,0.78107995472955,1.874658165181316,1.8923036722251056,"pos3811",263]
[165.04586445454026,18.663596283333334,"C5H11NO3S",4,"L-Methionine S-oxide",8,"Amino Acid Metabolism","Methionine metabolism","0c'1c'2c",{"v":1,"d":"1.00"},{"v":0.9666038724586432,"d":"0.97"},{"v":1.0633790701881682,"d":"1.06"},{"v":1.486435345979521,"d":"1.49"},1,0.9477293727351822,0.9195321676834651,0.6554559156623165,7028.312580333334,6793.5941569999995,7473.760496666667,10447.132242,4981.946097861434,2844.3747976231048,5161.041790835202,10823.743751019243,0.7088395743527323,0.41868482748447833,0.6905548810584781,1.0360492717326937,0,0.0016740295206004565,0.0038561743828517663,0.0823276969572645,2448,278]
[103.0997505442012,19.625500066666667,"C5H13NO",1,"Choline",8,"Amino Acid Metabolism","Glycine, serine and threonine metabolism__Glycerophospholipid metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.954743875905164,"d":"0.95"},{"v":1.0673916799866354,"d":"1.07"},{"v":1.4834582171645467,"d":"1.48"},1,0.7990287369533888,0.6629472128681584,0.4040621761411267,1764867.9583333333,1684996.875,1883805.375,2618107.875,356993.6265646137,362050.8907793342,247571.1482141611,1403035.9174607699,0.2022778105744202,0.2148673959880989,0.13142076750585824,0.5358969089311378,0,0.024676076301996665,0.07495186327430056,0.34734458568038723,"pos674",279]
[293.19919278541846,5.168849981666667,"C17H27NO3",4,"(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1- naphthol",7,0,0,"2c'5c",{"v":1,"d":"1.00"},{"v":1.2910505089711046,"d":"1.29"},{"v":1.453561128090588,"d":"1.45"},{"v":1.4795388476720401,"d":"1.48"},1,0.3581852431131274,0.1916196496795857,0.170005010990032,12668.132485666667,16355.198893333334,18413.904946666666,18742.99414,5205.582049464843,2837.6346414896475,1135.0771220052404,2175.282407774259,0.41091945125729373,0.17350046673209932,0.06164239064407222,0.11605842649931379,0,0.3867527777367548,1.1630147832986335,1.1594098639984025,"pos3530",403]
[694.5510730401163,5.043862203333333,"C38H79O8P",1,"[PG (16:2/16:2)] 1,2-dihexadecyl-sn-glycero-3-phospho-(1'-sn-glycerol)",7,"Lipids: Glycerophospholipids","Glycerophosphoglycerols","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8431143997908681,"d":"0.84"},{"v":1.141556116091031,"d":"1.14"},{"v":1.4655391685803485,"d":"1.47"},1,0.31380713854852077,0.5153338908171313,0.38666472717072264,6938.201497666666,5849.697591333334,7920.346354333334,10168.206054333334,1418.1240290825865,338.8538972507227,1897.224430517088,5075.783975413547,0.20439360683881913,0.05792673757234124,0.23953806382205617,0.4991818564937937,0,0.5573366676423954,0.1719280417452404,0.37562763736042404,"pos3710",391]
[146.10561321306054,28.853063583333334,"C6H14N2O2",7,"L-Lysine",10,"Amino Acid Metabolism","Lysine biosynthesis__Lysine degradation__Biotin metabolism__Alkaloid biosynthesis II","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0296463734319645,"d":"1.03"},{"v":1.3174363292572902,"d":"1.32"},{"v":1.4577436289472316,"d":"1.46"},1,0.879624521203471,0.033663817688296856,0.23189971149545305,1529052.9583333333,1574383.8333333333,2014429.9166666667,2228967.2083333335,202731.87587582367,429086.56034779176,159632.09575229697,725171.7484509953,0.13258656266346802,0.2725425345859381,0.07924430352803966,0.325339801204715,0,0.009124098126596203,3.538322665645249,0.8640250116234139,"pos1183",315]
[422.13322260229785,6.772775861666667,"C20H26N2O4S2",2,"Melithiazol A",5,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0633612847677334,"d":"1.06"},{"v":1.278400547374273,"d":"1.28"},{"v":1.4567962160105823,"d":"1.46"},1,0.8717580952705565,0.3605465406943833,0.17957021525135652,4757.254882666667,5058.6806639999995,6081.677246,6930.350911666667,1746.940517860187,2456.403154600242,1346.2579564061405,1505.8809867733094,0.3672160859459655,0.4855817786801975,0.22136294018094962,0.21728784097184523,0,0.010000035808254976,0.36061230879339523,0.8877460744699268,1905,313]
[616.5070168274541,5.110541646666666,"C39H68O5",21,"[GL (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol",5,"Lipids: Glycerolipids","Diradylglycerols","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.2776300324035452,"d":"1.28"},{"v":0.7708367468748117,"d":"0.77"},{"v":1.4509632399376506,"d":"1.45"},1,0.36321946451171117,0.49806472033878224,0.19529832750867593,12004.136558333334,15336.845379999999,9253.229573666666,17417.560873333332,3457.9750962645066,4394.0739000225385,5271.765502397777,4801.886450890919,0.28806529144855175,0.28650441411847494,0.5697216804606738,0.2756922445003601,0,0.35524639579630707,0.19038138257451473,0.836914824418416,"pos608",463]
[537.511988688962,5.1352898216666665,"C34H67NO3",4,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine",7,"Lipids: Sphingolipids","Ceramides","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0902795852827543,"d":"1.09"},{"v":1.0722013841960092,"d":"1.07"},{"v":1.4458059684526434,"d":"1.45"},1,0.7043091817737223,0.7288290619631179,0.13505374156893374,3699211.1666666665,4033174.4166666665,3966299.3333333335,5348341.583333333,1055667.7595295226,945600.8157230087,618102.7110325351,1104522.5485639817,0.28537645242912085,0.23445572098628154,0.1558386443095491,0.20651682981616748,0,0.05552708958994846,0.04766908499856239,1.1650213816319634,"pos535",260]
[230.01907666585768,16.094050033333335,"C5H11O8P",16,"D-Ribose 5-phosphate",6,"Carbohydrate Metabolism","Pentose phosphate pathway__Purine metabolism__Carbon fixation","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.2334876527057461,"d":"1.23"},{"v":1.4114378017174847,"d":"1.41"},{"v":1.4363310360635306,"d":"1.44"},1,0.4887192961130271,0.3678285738597331,0.20240116174800257,62312.15364666667,76861.27213666667,87949.72916333335,89500.88020666665,25268.598136701436,21209.62941993697,35084.71609833457,2465.5084850019834,0.40551636651790085,0.2759468953652527,0.3989178412724612,0.02754730991816922,0,0.1944932832540229,0.35159486529521616,1.146833524109203,1759,404]
[769.5983151050531,7.470562941666667,"C44H84NO7P",15,"PC(18:1(11Z)/P-18:1(11Z))",7,"Lipids: Glycerophospholipids","Glycerophosphocholines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.881419255493958,"d":"0.88"},{"v":0.8936227998790643,"d":"0.89"},{"v":1.432261150163971,"d":"1.43"},1,0.5933502032045493,0.49113549107246934,0.5317769784831414,2969349.0833333335,2617241.4583333335,2653478.0416666665,4252883.333333333,268181.4304153934,953898.5104188919,634610.4196967564,2963385.032298287,0.0903165720462675,0.3644671405390075,0.23916173781417596,0.6967943392831422,0,0.12627242622698917,0.21020576234187624,0.18607858465135182,"pos457",283]
[176.03205922055116,7.927981593333333,"C6H8O6",15,"D-Glucuronolactone",8,"Carbohydrate Metabolism","Ascorbate and aldarate metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9269550759331383,"d":"0.93"},{"v":1.3400147052323992,"d":"1.34"},{"v":1.4244029487364802,"d":"1.42"},1,0.8620935546316298,0.5170982183356223,0.4363367902313354,93058.34115333333,86260.90168999998,124699.54559,132552.57554333334,34849.698104365416,52458.465683223396,66338.57447946843,67880.72957669228,0.3744930080683811,0.6081372285180364,0.5319872992768011,0.5121041918533005,0,0.011649171924519487,0.178292238310277,0.2679002996723083,1693,324]
[336.2662599601948,4.348048131666667,"C21H36O3",3,"2alpha-(Hydroxymethyl)-17-methyl-5alpha-androstane-3beta,17beta-diol",5,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.042029545039627,"d":"1.04"},{"v":0.8434999412710694,"d":"0.84"},{"v":1.4129788843333935,"d":"1.41"},1,0.65911401443983,0.31847147655042274,0.5169551894500523,5048.497070333334,5260.6831053333335,4258.406982333333,7133.419758,698.598459380716,232.00684525305235,958.8133921806274,4614.89837809871,0.13837751109848423,0.0441020378166937,0.22515776349193833,0.6469405326839467,0,0.08308849736912076,0.44355463294226427,0.1995335045441673,"pos2377",298]
[182.05788787566593,5.529250928333334,"C9H10O4",13,"3-(4-Hydroxyphenyl)lactate",6,"Amino Acid Metabolism","Tyrosine metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.3908295436377807,"d":"1.39"},{"v":1.2852499950628775,"d":"1.29"},{"v":1.405421992489345,"d":"1.41"},1,0.5331044031970226,0.3189095468554003,0.36919220739720127,10379.494139333334,14436.107097,13340.244791333333,14587.569334333333,2956.6815980300025,9245.793683009846,3388.986002732133,6189.942351198933,0.28485796690472504,0.6404630847419548,0.25404226502154087,0.42432993525729273,0,0.17464385857576661,0.43337920246882267,0.376304571972908,2056,129]
[240.0238266691471,23.128518783333334,"C6H12N2O4S2",2,"L-Cystine",10,"Amino Acid Metabolism","Cysteine metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0164452144314235,"d":"1.02"},{"v":1.3987947842847446,"d":"1.40"},{"v":1.40082838721303,"d":"1.40"},1,0.9511882337002532,0.3169085971719191,0.41473641691588414,109561.53906333334,111363.30206666666,153254.1094,153476.91406666665,39468.814915052564,26403.17185063749,52311.284089510875,70830.49210677957,0.3602433413447866,0.23709041812383996,0.3413369096222804,0.46150583973829784,0,0.0014396773973042126,0.4445566135642414,0.2933284681369625,"pos2672",329]
[704.5734536650724,6.288376253333333,"C47H76O4",1,"[ST (20:4)] cholest-5-en-3beta-yl (15S-hydroperoxy-5Z,8Z,12E,14Z-eicosatetraenoate)",7,"Lipids: Sterol lipids","Sterols","5c",{"v":1,"d":"1.00"},{"v":1.3078851550947144,"d":"1.31"},{"v":1.2811435528379935,"d":"1.28"},{"v":1.3968135648248583,"d":"1.40"},1,0.4684206984665005,0.1541733538170955,0.09828295647550513,60201.36133,78736.4668,77126.58593999999,84090.07812666667,4246.51044211636,23998.356176877372,7949.460165786681,14955.009843016369,0.07053844544874446,0.3047934096133124,0.10307029760102307,0.17784511771399855,0,0.5784120716941242,3.526709675117321,2.3612155821939464,"pos3068",128]
[264.1046273481004,33.42467595,"C12H17N4OS",1,"Thiamin",10,"Metabolism of Cofactors and Vitamins","Thiamine metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.881877484152116,"d":"0.88"},{"v":1.2006611816791688,"d":"1.20"},{"v":1.3921427931677104,"d":"1.39"},1,0.6400363217682674,0.24877105144911849,0.07222858786748172,446369.3958333333,393643.1198,535938.4062666666,621409.9375,92265.04584069557,152032.18890880537,65017.94052737776,25550.730075491483,0.20670110160317925,0.3862183314319047,0.12131606872567893,0.041117350292602106,0,0.08790252425921358,0.6297095586244231,3.3428175836396172,"pos2094",320]
[145.01971365445706,10.690461053333333,"C5H7NO2S",2,"3,4-Dehydrothiomorpholine-3-carboxylate",7,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8932509657537704,"d":"0.89"},{"v":1.2214178315049498,"d":"1.22"},{"v":1.3909341481287016,"d":"1.39"},1,0.5069090684929742,0.4921101937000757,0.5538555165215056,4524.772135666666,4041.75708,5526.6373699999995,6293.660076,217.34252481656017,1037.6880328194338,2078.767598459895,4344.266879647743,0.04803391602935107,0.25674181111830546,0.37613605874414285,0.6902608064604573,0,0.20755911029212046,0.229765611846379,0.1653796154673475,"pos3833",321]
[154.00316753170918,13.954138861666667,"C3H7O5P",3,"Propanoyl phosphate",8,"Carbohydrate Metabolism","Propanoate metabolism__C5-Branched dibasic acid metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8954132218729354,"d":"0.90"},{"v":1.0364528023401476,"d":"1.04"},{"v":1.3887188998870827,"d":"1.39"},1,0.5162708746492874,0.8238038111629208,0.4170479005484493,74971.12369666666,67130.13541666667,77704.03125,104113.81642333332,16522.973573942654,8228.595253437226,10736.776623501757,49219.768819537116,0.22039116874911258,0.12257677125725386,0.13817528448373465,0.4727496360272343,0,0.18044546695639116,0.019235213016937956,0.31506838394533154,1835,386]
[767.5459069769997,7.841045824999999,"C43H78NO8P",31,"[PE (18:0/20:4)] 1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine",5,"Lipids: Glycerophospholipids","Glycerophosphoethanolamines","0c'1c",{"v":1,"d":"1.00"},{"v":1.4368847682527843,"d":"1.44"},{"v":1.5895439974387542,"d":"1.59"},{"v":1.385693862883576,"d":"1.39"},1,0.4349203392443305,0.01242695338826057,0.07874679448265816,31332.40625,45021.05729333334,49804.238280000005,43417.12305,4149.0298529787515,24432.313725617674,3061.7999821286144,4299.101508967115,0.1324197643766588,0.5426863604386204,0.061476695314867366,0.09901857163626862,0,0.3051020667833595,12.832664178020394,4.091142544374187,3091,415]
[200.0299856699871,6.522673288333333,"C12H8OS",1,"dibenzothiophene-5-oxide",5,0,"dibenzothiophene desulfurization","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.1230968768339034,"d":"1.12"},{"v":1.2231798031468992,"d":"1.22"},{"v":1.3812368670062494,"d":"1.38"},1,0.6532859387635426,0.39409354654848383,0.04418320350696629,35340.62825333333,39690.94921666667,43227.94271,48813.778646666666,4978.419794974818,13995.014628921814,12490.071633792451,6144.3076173637055,0.14086958950723388,0.3525996456402497,0.2889351389582345,0.12587240299175814,0,0.08577254897289177,0.3441059541274436,2.902685766161053,1530,310]
[523.36417785412,9.682455336666667,"C26H54NO7P",9,"[PC (18:0)] 1-octadecanoyl-sn-glycero-3-phosphocholine",5,"Lipids: Glycerophospholipids","Glycerophosphocholines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0887849426928904,"d":"1.09"},{"v":1.2964972556066345,"d":"1.30"},{"v":1.361853577401655,"d":"1.36"},1,0.8882898099412861,0.6837317168683956,0.5068208617205425,22598.797526666665,24605.23047,29299.278973333334,30776.253256666667,12217.198743172856,19433.88858224829,22818.272187795854,15034.844828426507,0.5406127794523808,0.7898275371142375,0.7787997857750646,0.48852096137367534,0,0.007639966487454929,0.06701628181889338,0.17817645438477608,"pos360",397]
[408.37507682337576,5.111430388333333,"C30H48",2,"4,4'-Diapophytoene",7,"Biosynthesis of Secondary Metabolites","Carotenoid biosynthesis","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.3574619778863855,"d":"1.36"},{"v":1.2033362521106532,"d":"1.20"},{"v":1.3615339789840215,"d":"1.36"},1,0.5684818963217722,0.4239546234611824,0.02735737708344068,3278.330485,4450.208984333333,3944.9339189999996,4463.558349666667,434.8669370454381,2990.1386243951893,1139.1940954994475,419.0913134266566,0.13264890133413076,0.6719097091668672,0.28877393611404817,0.09389175196017183,0,0.1504154944582086,0.29885558856275857,3.851343345014918,"pos3971",130]
[210.07389079036568,14.399739921666667,"C7H14O7",4,"Sedoheptulose",7,"Energy Metabolism","Carbon fixation","0c'1c'5c",{"v":1,"d":"1.00"},{"v":0.7754836868551522,"d":"0.78"},{"v":0.9530170083467292,"d":"0.95"},{"v":1.3519980173424857,"d":"1.35"},1,0.09754030680048847,0.9033954763456007,0.3714669338831077,6151.439290333333,4770.340820333334,5862.4262695,8316.733724333333,865.3808848165702,659.1109823713591,2649.8363972070015,3276.026927789191,0.14067941565748218,0.1381685307603038,0.45200336437374133,0.393907877344215,0,1.611945125905255,0.010749416818430169,0.40836193757415734,2578,393]
[579.5591068004343,5.123063115,"C37H73NO3",2,"sphing-8(Z)-enine-19:0, ceramide",5,0,"Sphingolipid metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0424455204224936,"d":"1.04"},{"v":1.0858078167054135,"d":"1.09"},{"v":1.351608931201766,"d":"1.35"},1,0.8987514085116687,0.8092658753469397,0.5477643136010036,16504.075845,17204.59993333333,17920.25456,22307.056313333334,7112.418794896186,5370.386366585711,6305.478640795699,13122.821741950636,0.4309492310683323,0.31214828519091387,0.3518632293801355,0.588281194865989,0,0.006178385121320212,0.02219878993880013,0.15114607434455274,"pos592",274]
[116.04736532298922,7.337668553333333,"C5H8O3",9,"5-Oxopentanoate",6,"Amino Acid Metabolism","Lysine degradation","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.2022458696592646,"d":"1.20"},{"v":1.4662169665126192,"d":"1.47"},{"v":1.3436529945938025,"d":"1.34"},1,0.5627199177998904,0.06275768721629656,0.29476806154880386,13784.882486666667,16572.818033333333,20211.62858333333,18522.09863333333,2391.2854642660664,6858.709537029112,3416.4896792414747,5836.596899910735,0.17347158864640455,0.41385294421467816,0.16903584316103745,0.3151153125492428,0,0.14731924928219647,2.3750159067439163,0.5640748800878174,"pos2853",339]
[767.5828845695613,7.480058288333334,"C44H82NO7P",16,"PC(18:2(9Z,12Z)/P-18:1(11Z))",5,"Lipids: Glycerophospholipids","Glycerophosphocholines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8995135293546314,"d":"0.90"},{"v":0.903628515136803,"d":"0.90"},{"v":1.3421231400498925,"d":"1.34"},1,0.6426064828315377,0.5250614999885534,0.5996501604468135,454697.3021,409006.375,410877.4479333333,610259.7708666666,56324.873697996656,140819.32833004216,91142.9122820496,434785.79748690035,0.12387334043519203,0.34429616978474276,0.22182505450344878,0.7124601984978215,0,0.09075770225643455,0.16726999984986266,0.12590152951101738,"pos468",284]
[175.09575307139897,19.900564799999998,"C6H13N3O3",3,"L-Citrulline",10,"Amino Acid Metabolism","Arginine and proline metabolism","0c'1c",{"v":1,"d":"1.00"},{"v":0.8941016517594451,"d":"0.89"},{"v":1.3115654271292208,"d":"1.31"},{"v":1.3270033984095302,"d":"1.33"},1,0.8904502589189698,0.7669766658404256,0.7809797485550651,171865.11460333332,153664.88284666665,225412.34244333333,228065.59114666667,169078.2637112621,131240.32436905958,236080.83386323933,275124.63457441475,0.9837846621840429,0.8540684243388046,1.0473287811317962,1.2063399533052968,0,0.007230685879046111,0.034004394490138756,0.030288286864857815,"pos2216",360]
[243.08544210571426,21.051759399999998,"C9H13N3O5",4,"Cytidine",8,"Nucleotide Metabolism","Pyrimidine metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0559763848959742,"d":"1.06"},{"v":1.3498219771077244,"d":"1.35"},{"v":1.325535559665476,"d":"1.33"},1,0.8647757623896386,0.4152187364193476,0.6276643254614774,10962.636556,11576.285319333334,14797.607750333334,14531.364582666667,3433.1979109299264,4700.727698451798,6198.06599078932,10650.250599979943,0.313172647236115,0.4060652937260627,0.418855945863932,0.7329146921744567,0,0.0111134536463142,0.29295146042999853,0.10171186912504836,"pos3136",332]
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[536.1589627626851,5.038227488333334,"C18H32O18",1,"1-4-beta-D-Glucan",5,"Carbohydrate Metabolism","Starch and sucrose metabolism","0c",{"v":1,"d":"1.00"},{"v":0.8426245768083869,"d":"0.84"},{"v":0.8410821836167844,"d":"0.84"},{"v":1.3157439072717898,"d":"1.32"},1,0.758036117646532,0.6905072856806791,0.6668572197722888,4270.395752,3598.3404133333333,3591.7537840000005,5618.747192333333,2461.2035175020283,2528.223040072663,752.504037801925,4283.2140479691825,0.5763408499901552,0.7026080775194463,0.2095088035137781,0.7623076642091214,0,0.036279429271644285,0.06953047465551603,0.07449979220844916,3478,286]
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[338.07853587197366,8.748617666666666,"C19H14O6",5,"[PK] 7-O-Methylsterigmatocystin",5,"Lipids: Polyketides","Aflatoxins and related substances","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8345374309278025,"d":"0.83"},{"v":1.22324481997971,"d":"1.22"},{"v":1.3121369359548434,"d":"1.31"},1,0.4702671346591626,0.37402364916842745,0.39622154563607903,4256.310628333333,3552.0505370000005,5206.509928333334,5584.862386333333,1372.807122229079,320.1724544840699,826.2533611843097,1957.8610885828016,0.3225345239350251,0.09013735901248801,0.15869620389810787,0.350565681506113,0,0.24959983458372767,0.35168496697371626,0.30869281430157547,1573,364]
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[179.058230221529,5.9018685516666665,"C9H9NO3",6,"Hippurate",8,"Amino Acid Metabolism","Phenylalanine metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.2419642916186222,"d":"1.24"},{"v":1.2423137761750924,"d":"1.24"},{"v":1.3110013397450657,"d":"1.31"},1,0.6698791217948243,0.5972715066168192,0.5336878987967242,34050.33626333334,42289.301756666675,42301.20182333333,44640.03646,17158.99184803516,25508.89354796974,18087.427521809845,20691.199009685824,0.5039301731217438,0.6031996861699993,0.4275866108331897,0.463512144041959,0,0.07182103873582514,0.10952109376739368,0.15520131154872416,2143,126]
[111.04313341234347,21.059518316666665,"C4H5N3O",1,"Cytosine",2,"Nucleotide Metabolism","Pyrimidine metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9797420032438826,"d":"0.98"},{"v":1.1771951819871673,"d":"1.18"},{"v":1.309556751434473,"d":"1.31"},1,0.9494142040824765,0.674216043518038,0.6554060502580112,6492.858561,6361.326253333333,7643.361815333333,8502.766764666667,2421.577988186494,2349.931595396317,3618.9359897352642,6488.860355220777,0.3729602247509199,0.3694090668852197,0.47347437909786294,0.7631469302657227,0,0.00151944634007413,0.06981045582816663,0.08421483926320056,"pos3137",317]
[565.4469053987926,9.581792591666666,"C30H64NO6P",4,"[PC (10:2/12:2)] 1-decyl-2-dodecyl-sn-glycero-3-phosphocholine",5,"Lipids: Glycerophospholipids","Glycerophosphocholines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9567497745507891,"d":"0.96"},{"v":0.8680163869780313,"d":"0.87"},{"v":1.3081052735149625,"d":"1.31"},1,0.9059201184962582,0.7010067832922023,0.44671709153001093,6045.157552,5783.703125,5247.295817,7907.702473,2451.7742311588695,2632.145352723427,2279.1082605918473,2922.7046287624426,0.4055765643937132,0.4550968982737037,0.4343395798666571,0.3696022503049025,0,0.0052829722519159876,0.05680974231658724,0.23836861261749,"pos1143",385]
[864.5713187411149,4.513357865000001,"C45H85O13P",1,"1-18:0-2-18:1-phosphatidylinositol",5,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.172947075587769,"d":"1.17"},{"v":0.9625910295381399,"d":"0.96"},{"v":1.3055541628752882,"d":"1.31"},1,0.6159238444900246,0.8648194810157437,0.3648454979014404,102707.16406333332,120470.06773000001,98864.99479666667,134089.7656,31045.632005859035,46587.142780439506,18534.674206328735,42473.088737026,0.3022732862793784,0.3867113521082396,0.18747458839651554,0.316751159545811,0,0.10067048604511489,0.01129161327744254,0.3558312104769827,1146,302]
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[70.05310076882895,18.243325466666665,"C3H6N2",3,"beta-Aminopropionitrile",8,"Amino Acid Metabolism","beta-Alanine metabolism__Cyanoamino acid metabolism","5c",{"v":1,"d":"1.00"},{"v":1.1168912705508647,"d":"1.12"},{"v":1.2640998614416226,"d":"1.26"},{"v":1.2931111672327595,"d":"1.29"},1,0.3930787242079934,0.09287477225753037,0.006872016902052308,13014.70443,14536.009766666668,16451.88606666667,16829.459636666666,780.9395163031488,2422.6608871686212,2117.920618646291,970.3907838853067,0.06000439890920741,0.16666615708556826,0.12873421381986294,0.05766024607059265,0,0.3572025813522659,2.3185798489798692,9.379390694904464,"pos3614",411]
[267.0966962280125,13.853425038333334,"C10H13N5O4",3,"Adenosine",8,"Nucleotide Metabolism","Purine metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.23555015286784,"d":"1.24"},{"v":1.126621036500911,"d":"1.13"},{"v":1.2889261805074592,"d":"1.29"},1,0.5618844350033233,0.35887131557643204,0.32768881496547053,11494.735023666668,14202.321615666668,12950.210286666666,14815.864909999998,2127.1369315616093,6675.490178187721,675.9093096396114,4407.455370352902,0.1850531506104332,0.47002809532379175,0.052192921557074404,0.2974821515400077,0,0.14934795319837874,0.42524955009613574,0.46053157887049534,"pos3341",132]
[314.0589954864526,5.5235823733333325,"C10H19O7PS",1,"Malaoxon",5,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.2650634511964023,"d":"1.27"},{"v":1.1406967611187617,"d":"1.14"},{"v":1.2886861523014086,"d":"1.29"},1,0.2006609484990463,0.149296913486052,0.029648062615349708,7480.328613333334,9463.090331666666,8532.786621333333,9639.795898666665,755.0224824595834,1876.0716738374902,686.8963346267777,231.68506942226074,0.10093440027671931,0.198251481079022,0.08050082172562793,0.024034229755248906,0,0.9612784085179961,1.063137776246747,7.476387566315504,510,131]
[283.28753502238396,5.175082543333334,"C18H37NO",1,"Octadecanamide",7,"Lipids: Fatty Acyls","Fatty amides","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0950521282704526,"d":"1.10"},{"v":0.7383578137222793,"d":"0.74"},{"v":1.2879998334129212,"d":"1.29"},1,0.7650921329149927,0.41679577956001357,0.5245949316893528,7264.220867333333,7954.700521,5363.594238,9356.315267,3232.092451101007,1720.6707016807468,735.3280195314777,4048.999633058254,0.444933119480919,0.21630867147521957,0.13709613123263964,0.43275579301385825,0,0.03556034571681256,0.32878303459667596,0.16306726231399302,"pos3776",294]
[217.058873088143,7.441150015000001,"C8H11NO6",1,"2-(Hydroxymethyl)-3-(acetamidomethylene)succinate",8,"Metabolism of Cofactors and Vitamins","Vitamin B6 metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0065726530627706,"d":"1.01"},{"v":1.3002532712694264,"d":"1.30"},{"v":1.287099998476183,"d":"1.29"},1,0.9800267167042589,0.1838065389068179,0.5031686493551002,57530.53646,57908.66471666666,74804.26823,74047.55339,2400.767215650945,23113.411802805324,15124.36141041058,35317.60172348672,0.04173031164623604,0.3991356374023431,0.2021858079529345,0.4769583883139656,0,0.0002647827826889476,1.2723628857446043,0.21771013663116176,1909,330]
[477.28540412858945,6.117036126666666,"C23H44NO7P",2,"LysoPE(0:0/18:2(9Z,12Z))",5,"Lipids: Glycerophospholipids","Glycerophosphoethanolamines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.186184905287546,"d":"1.19"},{"v":1.0396771994997396,"d":"1.04"},{"v":1.283444805835669,"d":"1.28"},1,0.4806836814483474,0.8736116818301758,0.42630228639653167,32399.55078,38431.85807333334,33685.07422,41583.03516,7631.126364773466,10888.69505670927,10589.148011881467,15474.87780494969,0.23553185711093572,0.283324710346612,0.31435727119741125,0.37214401847788764,0,0.2058212123190749,0.009700224849110423,0.2832875535949223,"pos850",304]
[713.5360563113954,7.750978653333333,"C40H76NO7P",5,"PC(14:1(9Z)/P-18:1(9Z))",5,"Lipids: Glycerophospholipids","Glycerophosphocholines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9455399297373183,"d":"0.95"},{"v":0.947953356582301,"d":"0.95"},{"v":1.2758483388592037,"d":"1.28"},1,0.8400480017017425,0.8035954594408391,0.6268832137644138,38321.30794666667,36234.32682333334,36326.81249666667,48892.17708666667,11996.692035087679,11742.375287704093,2998.5277146722724,31119.66245236546,0.31305539079678507,0.3240677091906814,0.08254309994710975,0.6364957403554048,0,0.015455743185702222,0.026015078012277357,0.10045657522391448,"pos1125",382]
[174.11176041519255,28.7100647,"C6H14N4O2",2,"L-Arginine",10,"Amino Acid Metabolism","Arginine and proline metabolism__Clavulanic acid biosynthesis__D-Arginine and D-ornithine metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.966584867285828,"d":"0.97"},{"v":1.2407717458017187,"d":"1.24"},{"v":1.272513773062716,"d":"1.27"},1,0.8934231013133966,0.3486628611009547,0.3069598180477483,2854273.1666666665,2758897.25,3541501.5,3632101.9166666665,885443.974897422,742282.3678159394,672417.3170204646,726261.8134694227,0.3102169705541809,0.26905038519138014,0.1898678617022934,0.19995634212157348,0,0.006813936604547345,0.3820575649217378,0.46132876158604463,"pos916",325]
[219.11109762070652,6.801504658333333,"C9H17NO5",1,"Pantothenate",8,"Amino Acid Metabolism","beta-Alanine metabolism__Pantothenate and CoA biosynthesis","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.1531344369352234,"d":"1.15"},{"v":1.1608169280581129,"d":"1.16"},{"v":1.2708972160481518,"d":"1.27"},1,0.49874233807002133,0.5484856346530922,0.10585613556577844,192453.9896,221925.32293333334,223403.84900000002,244589.23959999997,24755.445291574786,60527.68142560041,73349.90835985821,34189.40467593125,0.128630460418238,0.2727389584278447,0.32832875838167946,0.13978294683709075,0,0.20310376254659585,0.15983434393717158,1.5255160161421069,815,308]
[741.5675883731664,7.611328661666667,"C42H80NO7P",10,"[PC (16:1/18:2)] 1-(1Z-hexadecenyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",5,"Lipids: Glycerophospholipids","Glycerophosphocholines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8740180899005041,"d":"0.87"},{"v":0.8306243540308462,"d":"0.83"},{"v":1.2691820249032733,"d":"1.27"},1,0.4850424786587172,0.3568755914444107,0.4758876159957649,802673.9375,701551.5416666666,666720.5208333334,1018739.3333333334,197986.25933182088,93527.26958689775,56999.04688047505,412725.88027344906,0.24665838777382862,0.13331489424812076,0.08549166419721414,0.4051339403211247,0,0.21327656819306612,0.43544032452859316,0.22279271473368137,"pos983",288]
[228.11098321474844,18.996518616666666,"C10H16N2O4",2,"Prolylhydroxyproline",5,"Amino Acid Metabolism",0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0054785203087568,"d":"1.01"},{"v":1.215660893803102,"d":"1.22"},{"v":1.2670634521383057,"d":"1.27"},1,0.9848861828052532,0.2307680324724637,0.2285100970157434,16249.83724,16338.862303333333,19754.291663333333,20589.57487,3257.6157347427,6729.11370180786,2774.970109122832,4108.3619588955335,0.2004706685137666,0.4118471394691316,0.14047429067140665,0.19953602659769407,0,0.00014179695913135154,0.670645067955395,0.6850798229548463,"pos158",395]
[116.04733332297204,6.701757158333334,"C5H8O3",9,"2-Oxopentanoic acid",7,"Lipids: Fatty Acyls","Fatty Acids and Conjugates","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.1605144012822572,"d":"1.16"},{"v":1.2956101002385423,"d":"1.30"},{"v":1.2627888439512813,"d":"1.26"},1,0.5262996844781123,0.07941708073616462,0.10821389490361907,7916.617513333334,9187.348633666667,10256.84961,9997.016277666668,1303.3326043055745,2766.7405895291117,385.39911048671723,1153.4430737735659,0.16463250903690552,0.3011467943417868,0.037574803681529,0.11537873318765694,0,0.17263618007627538,2.9648449027976587,1.4288235119178974,"pos3698",406]
[466.31105874558665,4.01547619,"C27H46O4S",1,"Cholesterolsulfate",7,"Lipids: Sterol lipids",0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9947024940461682,"d":"0.99"},{"v":0.8208525938945751,"d":"0.82"},{"v":1.2607825753831854,"d":"1.26"},1,0.9514736085862436,0.11590769404016107,0.35288205135626827,81156.50781333333,80726.58073,66617.52995000001,102320.71093,10179.516309244298,4696.074603358361,5866.522664306689,30432.534502427305,0.12543068428545529,0.05817259396957442,0.08806274667808646,0.29742301657038833,0,0.0014707484630690302,1.531323958310253,0.43497781074249214,1852,296]
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[174.10045801221725,18.01417586666667,"C7H14N2O3",5,"N-Acetylornithine",6,"Amino Acid Metabolism","Arginine and proline metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.1174190414476868,"d":"1.12"},{"v":1.6122670098386673,"d":"1.61"},{"v":1.2072131053062942,"d":"1.21"},1,0.5608383125294671,0.16457346592544006,0.3760425328202782,207543.5312666667,231913.0937666667,334615.58856666664,250549.27086666666,31563.60036060282,56857.4210951537,105673.59617052418,64145.99739334034,0.15208183154621024,0.24516692943762508,0.315805956988374,0.25602148899278393,0,0.1404284125334252,1.3275575378917839,0.3618674523764987,"pos499",345]
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[278.15193915055266,5.1280618816666665,"C16H22O4",6,"2-Ethylhexyl phthalate",5,0,0,"1c",{"v":1,"d":"1.00"},{"v":1.061697650700148,"d":"1.06"},{"v":1.0322166270773574,"d":"1.03"},{"v":1.194223047727373,"d":"1.19"},1,0.42830702045746827,0.728026349693009,0.27254291283569804,132435.73956666669,140606.71356666667,136702.37240000002,158157.81253333332,10808.208446004126,11875.519101018024,16347.859998999222,29958.088691298348,0.08161096454302197,0.08445911862798369,0.1195872442591144,0.18941896205718187,0,0.258933592987515,0.047398028085634904,0.6522943275130828,"pos557",262]
[727.5514424572473,5.7935588099999995,"C41H78NO7P",12,"PE(18:1(11Z)/P-18:1(11Z))",7,"Lipids: Glycerophospholipids","Glycerophosphoethanolamines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0668275227732176,"d":"1.07"},{"v":0.9933571134845531,"d":"0.99"},{"v":1.1934847947340679,"d":"1.19"},1,0.33098945991209905,0.9503263114939595,0.3365068105538672,3158516.5,3369592.3333333335,3137534.8333333335,3769641.4166666665,282988.4516350667,133134.82691062277,461548.1566441188,842824.3099681389,0.08959536910288951,0.039510662934979006,0.1471053489958445,0.22358209092296438,0,0.45551800848413204,0.001501933031064267,0.47249113575584867,"pos856",255]
[164.04731947094092,5.5296340950000005,"C9H8O3",13,"Phenylpyruvate",8,"Amino Acid Metabolism","Phenylalanine metabolism__Phenylalanine, tyrosine and tryptophan biosynthesis","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.1435021946191473,"d":"1.14"},{"v":1.1592295361074962,"d":"1.16"},{"v":1.1932788913049093,"d":"1.19"},1,0.6749499299396308,0.48708955291410516,0.3892355424872851,1348918.1043333334,1542490.8126666667,1563705.7083333333,1609635.5,264505.60190423415,663271.9740809988,399659.5619519573,378167.1822911958,0.1960872206062939,0.4300005994423594,0.2555848967117554,0.23493963837849985,0,0.07348678824786656,0.2008512265189002,0.3191642083574478,497,127]
[390.27696833997896,5.081144496666667,"C24H38O4",58,"Di-n-octyl phthalate",5,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.115563639859931,"d":"1.12"},{"v":1.0010470295745548,"d":"1.00"},{"v":1.1889515149835799,"d":"1.19"},1,0.28381719954834206,0.9935481743849973,0.3877351438154977,1248074.5833333333,1392306.625,1249381.3543333334,1483900.1666666667,149061.29140885008,135924.39988814783,214464.30195296914,367263.7069244605,0.11943299975770687,0.09762533442527276,0.17165639715137795,0.24749893232336304,0,0.5111937470623638,2.5033648581135195e-05,0.35399766712747405,"pos539",251]
[725.536029266095,5.76027962,"C41H76NO7P",13,"PE(18:2(9Z,12Z)/P-18:1(11Z))",5,"Lipids: Glycerophospholipids","Glycerophosphoethanolamines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0778186705791957,"d":"1.08"},{"v":0.9883045465889274,"d":"0.99"},{"v":1.1853548332867088,"d":"1.19"},1,0.8460390817976746,0.9774073371995439,0.71859133151764,257912.94793333334,277983.3906666667,254896.53906666665,305718.35939999996,117199.60876061616,120144.25125633585,127698.50797136061,176422.82079260395,0.45441537425608625,0.4321993877699057,0.5009817255226123,0.577076303624191,0,0.014299506682031152,0.0003028601092345683,0.05094334928796656,"pos860",254]
[168.08962842543835,30.423814783333334,"C8H12N2O2",3,"Pyridoxamine",8,"Metabolism of Cofactors and Vitamins","Vitamin B6 metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9666489356657033,"d":"0.97"},{"v":1.1232757934701965,"d":"1.12"},{"v":1.1811033334414762,"d":"1.18"},1,0.8900128466217333,0.5309539682705404,0.5147249172254895,28623.75846333333,27669.125653333333,32152.375,33807.61653666667,5817.403437010405,9435.874650233422,6741.328220157397,10755.373307844453,0.20323688255203887,0.3410254002405266,0.20966812623196254,0.31813462200683434,0,0.0074164980382865125,0.15703742702438928,0.17972406231178864,"pos3354",322]
[212.00845011055262,16.079588826666665,"C5H9O7P",3,"P-DPD",5,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0896678800539976,"d":"1.09"},{"v":1.3254119312422086,"d":"1.33"},{"v":1.1794540062396703,"d":"1.18"},1,0.7698120887645109,0.4076423195923419,0.4871985068069027,7194.715981666667,7839.850911333334,9535.962404,8485.836588333334,2527.7711737197483,2518.4495746442904,3522.9979125099553,1252.9819145132872,0.35133717302544387,0.3212369218658999,0.3694433517305167,0.14765567324687076,0,0.03268866143782588,0.29154798073069826,0.20943192508660366,"pos2490",342]
[242.09041446188368,7.33214815,"C10H14N2O5",1,"Thymidine",8,"Nucleotide Metabolism","Pyrimidine metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0328341196495678,"d":"1.03"},{"v":1.2819773985480745,"d":"1.28"},{"v":1.1778895112124177,"d":"1.18"},1,0.918122972080966,0.23859351251372285,0.4605951331050142,65463.53385666667,67612.97136,83922.77083333333,77108.80989666666,15502.2634183156,29533.018162907934,17079.46437097118,19134.566752216488,0.2368076164702325,0.4367951528954656,0.20351406658021567,0.2481502020049159,0,0.004152810152688713,0.6404611300318355,0.22361620576517177,"pos2852",352]
[129.0427065174489,7.484496851666666,"C5H7NO3",6,"L-1-Pyrroline-3-hydroxy-5-carboxylate",8,"Amino Acid Metabolism","Arginine and proline metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9743230463578914,"d":"0.97"},{"v":1.2072483883281142,"d":"1.21"},{"v":1.1724050990692034,"d":"1.17"},1,0.9031694300200088,0.38957199114020014,0.6570505101766482,1903141.4583333333,1854274.5833333333,2297564.4583333335,2231252.75,448730.4502358625,474625.54490206594,544411.2745836425,1052909.6830371495,0.23578407599235213,0.25596292435225865,0.23695146946108384,0.4718917133153783,0,0.005597309820946434,0.3125500738871256,0.0821823226871272,480,358]
[126.04302105467333,6.695748441666667,"C5H6N2O2",2,"Thymine",8,"Nucleotide Metabolism","Pyrimidine metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0984301865561281,"d":"1.10"},{"v":1.2032782750323927,"d":"1.20"},{"v":1.1715501399518788,"d":"1.17"},1,0.6830286922623202,0.2181017575372217,0.11559734543446301,46419.229166666664,50988.28255333333,55855.25,54382.45442666666,4473.504518228053,16459.41688535823,9381.746002732172,5179.632888503288,0.09637179674324377,0.32280783076272107,0.16796533902779368,0.09524455898708818,0,0.071758268245923,0.8242060824350943,1.3537963275637948,"pos2762",407]
[644.537470551079,5.0994302750000005,"C41H72O5",22,"[GL (18:0/20:4)] 1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol",5,"Lipids: Glycerolipids","Diradylglycerols","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.981216014830092,"d":"0.98"},{"v":0.9368644072272131,"d":"0.94"},{"v":1.1688379920224181,"d":"1.17"},1,0.975269155247291,0.9006325434388684,0.7497788986764047,8596.987143,8435.501463999999,8054.211263666667,10048.485189666666,6343.037819016949,5617.484159348611,2595.196384563951,3423.9689485815265,0.7378210195628472,0.6659336357562408,0.3222160804585714,0.34074478729416413,0,0.0003632474042051665,0.006272319397350715,0.040549271781167094,"pos629",384]
[799.60967333232,7.628013865,"C45H86NO8P",15,"[PE (20:0/20:2)] 1-eicosanoyl-2-(11Z,14Z-eicosadienoyl)-sn-glycero-3-phosphoethanolamine",5,"Lipids: Glycerophospholipids","Glycerophosphoethanolamines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9773478475489478,"d":"0.98"},{"v":0.9375102905970518,"d":"0.94"},{"v":1.1673803820883764,"d":"1.17"},1,0.9396466695779955,0.8438456923111395,0.5978803935835855,51043.68554666667,49887.436200000004,47853.98047,59587.39713666667,21429.868173360814,11701.068560348462,14882.453069759638,13839.015773892967,0.4198338725711443,0.23454940665699034,0.31099718191864006,0.2322473616720075,0,0.0022425614504946035,0.014946114328116857,0.11216927299788351,"pos1007",383]
[798.5420683860476,4.215691645000001,"C44H79O10P",6,"[PG (18:0/20:4)] 1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)",5,"Lipids: Glycerophospholipids","Glycerophosphoglycerols","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.2693795610876122,"d":"1.27"},{"v":1.017256389170581,"d":"1.02"},{"v":1.16531092614512,"d":"1.17"},1,0.48181820346669624,0.955841789191061,0.6283273117090127,4468.774332666667,5672.570801000001,4545.889241666667,5207.511556333334,1772.7339273025202,2019.6496359303324,1401.0751277713655,1682.33344133867,0.3966935439867402,0.3560378013394375,0.30820705329320497,0.32305899336749994,0,0.20066632203726928,0.00116474314061063,0.09136917660432296,1471,139]
[701.5001239832059,7.899324443333333,"C38H72NO8P",4,"PC(14:1(9Z)/16:1(9Z))",5,"Lipids: Glycerophospholipids","Glycerophosphocholines","0c",{"v":1,"d":"1.00"},{"v":1.5865772636855757,"d":"1.59"},{"v":1.4667194915555586,"d":"1.47"},{"v":1.1641805777571503,"d":"1.16"},1,0.4886861325133147,0.5521434333720683,0.7866796971271982,39020.206382,61908.57227,57231.697264999995,45426.56641,34071.89025399847,29098.557187463506,26176.327928775572,11870.731865864464,0.8731858032846238,0.4700246851204522,0.4573746573960805,0.26131695181899756,0,0.26094448249447094,0.17965413855021461,0.03152649962417806,"pos1691",115]
[324.1055946269249,14.944239016666668,"C12H20O10",4,"Bis-D-fructose 2',1:2,1'-dianhydride",5,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0902395815815387,"d":"1.09"},{"v":1.2413622610496717,"d":"1.24"},{"v":1.1577079716622405,"d":"1.16"},1,0.8375193756231322,0.5799556816310687,0.6211118029015013,22320.840493333333,24335.0638,27708.249023333337,25841.014973333335,10496.51413613822,11979.611323776491,11411.93293726476,1368.894748584434,0.4702562226217808,0.49227778575934905,0.41186048702156103,0.05297372220081396,0,0.01599246785294145,0.12072829206830067,0.11058949544833875,"pos2735",340]
[148.01939207985475,5.712652785,"C5H8O3S",1,"[FA oxo,methyl(4:0)] 2-oxo-4-methylthio-butanoic acid",6,"Amino Acid Metabolism","Methionine metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.1495256854966116,"d":"1.15"},{"v":1.1469800421362606,"d":"1.15"},{"v":1.155536946032301,"d":"1.16"},1,0.5704079546407153,0.2133945106522155,0.2824798137721352,62388.55468666666,71717.24609333334,71558.42708333333,72092.27995,4436.781290132172,23876.57091617116,8979.902773365719,11597.176343874233,0.07111530812686669,0.33292648863145163,0.1254904997130272,0.1608657175486407,0,0.14755522860683964,0.8381526481587633,0.6107314349322216,1034,125]
[824.5572436490822,4.206346243333333,"C46H81O10P",4,"PG(18:0/22:5(4Z,7Z,10Z,13Z,16Z))",5,"Lipids: Glycerophospholipids","Glycerophosphoglycerols","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.1489695103078241,"d":"1.15"},{"v":0.9753741574112776,"d":"0.98"},{"v":1.1546324304687452,"d":"1.15"},1,0.2089137800065296,0.8038722114461142,0.20693199952930297,28011.626303333334,32184.504556666667,27321.816403333334,32343.132159999997,2376.2049154395786,3972.110728251691,3761.593419765271,4116.237772410101,0.08482923803523733,0.12341686730824358,0.13767728192867684,0.12726775353875006,0,0.8127754852197822,0.024037142049851773,0.830550671156345,1786,248]
[519.3326932824116,9.728460241666665,"C26H50NO7P",3,"[PC (18:2)] 1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",5,"Lipids: Glycerophospholipids","Glycerophosphocholines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.186121303827629,"d":"1.19"},{"v":0.894211348641852,"d":"0.89"},{"v":1.153438598740081,"d":"1.15"},1,0.11953172794316819,0.4253558932049537,0.4965371544651338,61187.791666666664,72576.14323,54714.817706666676,70576.36068,7274.591242544767,6830.714783508314,10165.291782270155,19277.125650110564,0.11888958637655415,0.0941179081652382,0.18578681622897145,0.2731385617560376,0,1.30243734194648,0.268151243143253,0.20763149572767697,"pos357",244]
[822.5417946389322,4.197250903333333,"C46H79O10P",6,"[PG (18:0/22:6)] 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)",5,"Lipids: Glycerophospholipids","Glycerophosphoglycerols","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.1341507619496112,"d":"1.13"},{"v":0.9769358553073078,"d":"0.98"},{"v":1.1519749909892638,"d":"1.15"},1,0.5425278597779825,0.8942713863126579,0.35679701418508836,16689.17513,18928.04069,16304.253579999999,19225.512369999997,3464.5884807188963,4640.132538457934,3187.308390692441,2254.634096998549,0.2075949502435892,0.24514595115538784,0.19548937797448324,0.11727303041955545,0,0.14947481974274834,0.006685431809033465,0.3764909800335037,1787,247]
[116.04735708126393,5.709662063333334,"C5H8O3",9,"3-Methyl-2-oxobutanoic acid",8,"Amino Acid Metabolism","Valine, leucine and isoleucine degradation__Valine, leucine and isoleucine biosynthesis__Pantothenate and CoA biosynthesis","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.086710421241114,"d":"1.09"},{"v":1.1204518724271038,"d":"1.12"},{"v":1.1507463487511926,"d":"1.15"},1,0.7593679468877237,0.3300807969371503,0.14644168538982516,607180.9583333334,659829.875,680317.0416666666,698711.2708333334,70334.28368938579,255100.03516564186,89101.74084686981,16990.531547511036,0.11583743318046101,0.3866148606345565,0.13097090825269492,0.024316956455056042,0,0.03958571933400833,0.415091846465379,1.6001632494949813,1033,402]
[555.5221250000598,5.143129645,"C34H69NO4",2,"[SP hydroxy(16:0)] N-(hexadecanoyl)-4S-hydroxysphinganine",5,"Lipids: Sphingolipids","Ceramides","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.147810636347286,"d":"1.15"},{"v":1.0136998309695062,"d":"1.01"},{"v":1.1501751434451344,"d":"1.15"},1,0.6688360664877904,0.9569582509387474,0.5385401782014769,209429.66666666666,240385.59896666664,212298.8177,240880.7969,64404.83865726377,95430.00713009352,57699.448721053464,48336.28381308845,0.30752490648696906,0.3969872053081118,0.27178412647869143,0.20066474553035843,0,0.07229567551172904,0.0011009491594771062,0.15254714525315513,"pos548",462]
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[150.05265765347414,10.577661956666667,"C5H10O5",37,"D-Ribose",2,"Carbohydrate Metabolism","Pentose phosphate pathway","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0550509381192918,"d":"1.06"},{"v":1.205156883272803,"d":"1.21"},{"v":1.145627748743583,"d":"1.15"},1,0.8597399266490219,0.5277250029015982,0.6412291012298119,34426.93424333333,36322.169270000006,41489.85677333333,39440.451173333335,8663.226610375017,14816.462852476894,14986.614720889576,14572.25185293818,0.2516409549901361,0.4079178956063736,0.36121153183931654,0.36947477575486865,0,0.012193384430849262,0.16647707437880882,0.08745711690771939,2106,337]
[354.0561024769367,4.776397383333333,"C19H14O5S",1,"Phenolsulfonphthalein",10,"Medium Component",0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0686586109120206,"d":"1.07"},{"v":1.0743010396884771,"d":"1.07"},{"v":1.1446143761956329,"d":"1.14"},1,0.7186491097696833,0.6934536796348452,0.3277271411536833,955735,1021354.4375,1026747.1041666666,1093948.0208333333,174861.34058166094,234133.13526341663,229694.0947351423,117680.77895887845,0.18296006799129563,0.22923788908824966,0.22371048703523516,0.10757437896293569,0,0.050423560910047814,0.06051078851470915,0.429999546121455,940,307]
[167.05828991507408,16.09703877833333,"C8H9NO3",9,"Isopyridoxal",8,"Metabolism of Cofactors and Vitamins","Vitamin B6 metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0440968956919991,"d":"1.04"},{"v":1.1730280685124521,"d":"1.17"},{"v":1.1428980356888783,"d":"1.14"},1,0.9469724657764964,0.779374682918042,0.7883448575184079,196825.95053,205505.36393999998,230882.36458333334,224951.99223333332,134972.59126376262,163404.12544590843,143239.85042188884,101469.47887203826,0.6857459135866855,0.7951331406299275,0.6204018686329275,0.4510717058544127,0,0.0016770863388142813,0.02994273134228704,0.02774369708317909,"pos2486",336]
[180.04231494066786,6.0197721699999995,"C9H8O4",11,"3-(4-Hydroxyphenyl)pyruvate",10,"Amino Acid Metabolism","Tyrosine metabolism__Phenylalanine, tyrosine and tryptophan biosynthesis__Novobiocin biosynthesis__Alkaloid biosynthesis I__Biosynthesis of vancomycin group antibiotics","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0855592196075017,"d":"1.09"},{"v":1.1456789109566905,"d":"1.15"},{"v":1.141867406940659,"d":"1.14"},1,0.73712398266797,0.2646369331796047,0.29001110802795355,141178.95833333334,153258.11983333333,161745.75523333333,161207.65106666667,9805.34879844165,53867.359777868136,23379.662204893837,24387.0306097777,0.0694533301151758,0.3514812777061884,0.1445457543610124,0.15127712889813497,0,0.04867046715226585,0.6580954511357847,0.5806407827390769,1613,405]
[376.13837670602953,7.918192629999999,"C17H20N4O6",2,"Riboflavin",10,"Metabolism of Cofactors and Vitamins","Riboflavin metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9990227565465538,"d":"1.00"},{"v":1.217473169655518,"d":"1.22"},{"v":1.1401825795953806,"d":"1.14"},1,0.9966125814395531,0.4334993569698593,0.5121896879886385,9026.372397000001,9017.551433666666,10989.366212666668,10291.712564,2518.625069520577,2254.432941085687,2974.4204424477725,1635.859379026884,0.2790295989070499,0.25000499943575066,0.2706635109693012,0.15894919031736807,0,6.809889887872679e-06,0.2536655719753189,0.17751364174357162,"pos3750",353]
[144.12621777262837,34.49075046666667,"C7H16N2O",2,"1-(3-aminopropyl)-4-aminobutanal",8,"Amino Acid Metabolism","beta-alanine biosynthesis I","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9097214485519989,"d":"0.91"},{"v":1.012279199308593,"d":"1.01"},{"v":1.1395405642021872,"d":"1.14"},1,0.6478436969823077,0.9424508929716948,0.40258414447879176,9628.979981666665,8759.689616999998,9747.216146,10972.613280999998,1698.6698330419335,2499.8956502169754,2047.1052247073303,1816.4289387872413,0.17641223019220706,0.2853863275435477,0.21001947571947588,0.16554205386355325,0,0.08272241453869945,0.001975629656723408,0.29189678108143785,"pos3800",392]
[288.0961861484953,7.343217468333333,"C12H20N2O2S2",1,"Methitural",5,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0742758450866812,"d":"1.07"},{"v":1.3466802480705613,"d":"1.35"},{"v":1.1392011210608417,"d":"1.14"},1,0.6932054461921234,0.19630596128777617,0.31234076987152093,86255.89062666666,92662.61979666667,116159.10418666666,98262.8073,11078.890947397089,22897.71532643391,27909.16872034512,14018.587532251557,0.12844213730687473,0.24710843894419662,0.24026673514540306,0.14266422787466562,0,0.06343614372837107,0.9917249152512505,0.4515594326016042,976,343]
[160.07356500768606,5.799313475,"C7H12O4",4,"[FA (7:0/2:0)] Heptanedioic acid",6,"Lipids: Fatty Acyls","Biotin metabolism","0c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8846556761489741,"d":"0.88"},{"v":1.0322077960093574,"d":"1.03"},{"v":1.1386063038164729,"d":"1.14"},1,0.7366630126216208,0.9055383907815278,0.5944891814396207,3263.044108,2886.6704916666663,3368.1395669999997,3715.322591,763.5823684501567,1585.9016392738,1202.6025594727992,1104.0560719959997,0.23400920832730485,0.5493878306692891,0.35705247230712495,0.297162909802359,0,0.04572324222458701,0.005442761497624592,0.1135161326193914,2684,365]
[713.5359078454386,5.850387036666667,"C40H76NO7P",5,"PC(14:1(9Z)/P-18:1(11Z))",5,"Lipids: Glycerophospholipids","Glycerophosphocholines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9567375966677805,"d":"0.96"},{"v":0.9669988672094723,"d":"0.97"},{"v":1.1372789014278575,"d":"1.14"},1,0.32786672970468567,0.16351852925407956,0.37071914275346973,7757.270019333333,7421.671875,7501.271321333334,8822.179525666668,166.8994076250685,451.7127546453232,197.49816366199073,1611.1357015827546,0.02151522471296055,0.060864015851593165,0.026328625535822624,0.18262331852298205,0,0.48566709566160315,0.9801737217736194,0.4322405670692374,1026,282]
[70.07826606941488,5.071630133333333,"C5H10",1,"butylene",5,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.1764861027208497,"d":"1.18"},{"v":1.0739138271647426,"d":"1.07"},{"v":1.1344094813460424,"d":"1.13"},1,0.41300799751396766,0.724416521694343,0.46262413468800545,37712.91471333334,44368.72005333333,40500.42057333334,42781.888020000006,9371.324839432804,8444.524487506305,8654.726894616575,4479.621918638131,0.24849113123891184,0.19032607831272982,0.21369474124214652,0.1047083737058066,0,0.27838412021420506,0.04775012989105694,0.23815729018387097,"pos1729",136]
[220.56977986197168,10.567722291666666,"C19H19N7O6",1,"Folate",10,"Metabolism of Cofactors and Vitamins","One carbon pool by folate__Folate biosynthesis","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.981420281770083,"d":"0.98"},{"v":1.1842632558124224,"d":"1.18"},{"v":1.1339393317815991,"d":"1.13"},1,0.9564567316047177,0.5074127766471375,0.5367235727191877,47006.692056666674,46133.32096333333,55668.298180000005,53302.73698000001,14466.26937672654,21385.792657477316,14709.874579683625,4799.162122755051,0.3077491468509934,0.4635649940413936,0.26424149939199065,0.09003594176703852,0,0.0011442369821963736,0.1762547361677633,0.1706385897285369,"pos3188",356]
[602.5272270547855,4.377625371666666,"C39H70O4",1,"[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",7,"Lipids: Glycerolipids","Diradylglycerols","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0052656384868999,"d":"1.01"},{"v":0.8806363132342013,"d":"0.88"},{"v":1.1325582496747293,"d":"1.13"},1,0.9328484195906821,0.13584165325434996,0.5847080960188887,271128.88023333333,272556.5469,238765.9375,307069.2500333333,9693.91768549275,24861.717016531995,24423.463384787145,96256.09752991832,0.03575391038073912,0.09121673025030533,0.10229040055090415,0.31346706815960707,0,0.002862375941934381,1.5168631923688645,0.13801489750089524,"pos2337",295]
[278.0320239388445,9.420444516666667,"C6H16O8P2",1,"hexanediol 1,6-bisphosphate",5,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.021781146826672,"d":"1.02"},{"v":1.391747146962693,"d":"1.39"},{"v":1.1323067150792483,"d":"1.13"},1,0.9322601774700394,0.12553776876993103,0.7320536370896671,4939.7315266666665,5047.3245443333335,6874.857259,5593.291178333333,1252.493382316721,1624.947570891265,1199.3069297829193,2719.0481456783004,0.2535549504168912,0.3219423590891545,0.1744482662840577,0.48612669338779385,0,0.0027502312029571755,1.2452996275819983,0.04766146016601109,1083,347]
[122.04811679891111,9.493180871666668,"C6H6N2O",4,"Nicotinamide",8,"Metabolism of Cofactors and Vitamins","Nicotinate and nicotinamide metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0599604232283706,"d":"1.06"},{"v":1.125776321383768,"d":"1.13"},{"v":1.132217939496124,"d":"1.13"},1,0.8020051984302954,0.40437769364489096,0.2899991814443214,326818.43753333326,346414.6093666667,367924.45836666663,370029.6979333333,52771.62900069384,111560.53082239663,55278.91227015244,18219.35289090605,0.16147078297965212,0.3220433775190874,0.15024527729293416,0.04923754226394163,0,0.02521305986438354,0.2893031691544695,0.5990821443673147,"pos1872",409]
[173.06875113752184,10.641111076666666,"C7H11NO4",6,"N-Acetyl-L-glutamate 5-semialdehyde",8,"Amino Acid Metabolism","Arginine and proline metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0144753929233776,"d":"1.01"},{"v":0.9294221540295453,"d":"0.93"},{"v":1.1294571000617193,"d":"1.13"},1,0.9404847273722466,0.7211202804698638,0.7227167720177159,4953.235677,5024.935709666667,4603.646972333333,5594.467203666667,726.4285365190552,1351.4868813379696,1364.9494632570052,2672.4627562835067,0.14665737386415406,0.26895605425121377,0.29649307852230644,0.47769745696818977,0,0.0021836978473906052,0.05111803826987686,0.05361029635195256,"pos3915",297]
[222.0672576907652,23.699638983333333,"C7H14N2O4S",4,"L-Cystathionine",8,"Amino Acid Metabolism","Glycine, serine and threonine metabolism__Methionine metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.2561595163370443,"d":"1.26"},{"v":1.0948402712737169,"d":"1.09"},{"v":1.1284128605771746,"d":"1.13"},1,0.4880117827651046,0.6925694782153331,0.5597646717408047,38221.78906333334,48012.66406333333,41846.75390666666,43129.958333333336,6657.551416384341,19783.05096743121,12789.398381190376,11295.020231188322,0.1741820982098145,0.4120381852032926,0.30562462287314673,0.26188340234168217,0,0.2200205926352717,0.06320776635481837,0.14013996109901802,"pos42",137]
[282.2559251497046,5.142787291666666,"C18H34O2",29,"[FA (18:1)] 9Z-octadecenoic acid",8,"Lipids: Fatty Acyls","Fatty acid biosynthesis__Biosynthesis of unsaturated fatty acids","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9762211228519978,"d":"0.98"},{"v":1.1802946804537444,"d":"1.18"},{"v":1.12619110176225,"d":"1.13"},1,0.5230426444329799,0.5634676883901355,0.4967371026295827,5355.3990883333345,5228.053711333333,6320.949055666667,6031.202799666667,279.1479735087276,111.09229204315011,2432.2157509121416,1414.4230110688482,0.0521245884581875,0.021249263717839226,0.3847864821393687,0.23451756773077184,0,0.17965799755996814,0.15554711663540646,0.21972919442817226,"pos3902",355]
[238.09885775725564,23.81765891666667,"C8H18N2O4S",1,"HEPES",10,"Medium Component",0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9952606635071091,"d":"1.00"},{"v":1.117298578199052,"d":"1.12"},{"v":1.1232227488151658,"d":"1.12"},1,0.9794727792648985,0.41961455889436927,0.3157469419487128,28133333.333333332,28000000,31433333.333333332,31600000,4461315.202194667,7050531.894828929,4532475.409015833,2179449.471770337,0.15857755458037917,0.25180471052960457,0.14419327918396077,0.06896991999273218,0,0.0002553789184702758,0.26924344816219004,0.4874707048855258,"pos0",327]
[771.5767913399416,5.861877471666667,"C43H82NO8P",24,"[PE (18:0/20:2)] 1-octadecanoyl-2-(11Z,14Z-eicosadienoyl)-sn-glycero-3-phosphoethanolamine",5,"Lipids: Glycerophospholipids","Glycerophosphoethanolamines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9721008519680859,"d":"0.97"},{"v":0.990800045112248,"d":"0.99"},{"v":1.1175966628745364,"d":"1.12"},1,0.8267291780749609,0.9653590709125681,0.6185166644333804,20653.725913333332,20077.504556666667,20463.71256666667,23082.53515666667,3062.41764636751,2977.6097745517936,6253.234021263037,6880.897842954877,0.1482743432936969,0.14830577007953355,0.30557671296893246,0.29809974494796965,0,0.018198905259073656,0.0007447210354440525,0.1039946763662725,"pos895",281]
[193.1103330879271,13.980724996666668,"C11H15NO2",7,"3,4-Methylenedioxymethamphetamine",5,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8102141659988922,"d":"0.81"},{"v":1.0048979268462044,"d":"1.00"},{"v":1.1173835393981648,"d":"1.12"},1,0.6238132031297513,0.9875827536979048,0.6509302632464085,15867.416992333332,12856.006025,15945.13444,17729.990560000002,6042.020938057174,7699.42358320594,5431.428941859224,1504.7215578393252,0.3807816320057953,0.5988970111116558,0.3406323704762206,0.08486871737168737,0,0.0946744621881465,9.150625170533774e-05,0.08948057886237042,"pos1708",367]
[147.05317890830673,17.980285933333334,"C5H9NO4",14,"L-Glutamate",10,"Amino Acid Metabolism","Arginine and proline metabolism__Glutamate metabolism__Histidine metabolism__D-Glutamine and D-glutamate metabolism__Glutathione metabolism_Butanoate metabolism_C5-Branched dibasic acid metabolism_Porphyrin and chlorophyll metabolism_Nitrogen metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9096598005748593,"d":"0.91"},{"v":1.1183541622405633,"d":"1.12"},{"v":1.115505609568898,"d":"1.12"},1,0.7751403914968759,0.7099986496921165,0.7041286441868972,4347236.916666667,3954506.6666666665,4861750.5,4849367.166666667,1822605.6488485844,1242808.659399178,1251271.2415031162,1023779.598761538,0.41925611228156956,0.3142765366600751,0.2573705173688194,0.21111612372821387,0,0.03169385956641749,0.054162737193477445,0.057696536333813296,"pos497",362]
[197.0181290569051,15.474783268333335,"C5H11NO3S2",1,"CysteineMercaptoethanol disulfide",5,"Amino Acid Metabolism",0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0611103623899498,"d":"1.06"},{"v":1.2967300770896308,"d":"1.30"},{"v":1.1148231911829631,"d":"1.11"},1,0.8347682013870581,0.2614292881290524,0.5146516142148754,1153819.25,1224329.5625,1496192.125,1286304.4583333333,290912.8112112964,457808.2892953844,345614.2006494787,54845.12114829355,0.25213031522164014,0.373925700495682,0.23099586936368796,0.042637744736853715,0,0.016897988738026292,0.5743801819055265,0.20028161469116035,"pos310",344]
[771.6135194757948,7.68490788,"C44H86NO7P",12,"[PC (18:1/18:0)] 1-(1Z-octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",7,"Lipids: Glycerophospholipids","Glycerophosphocholines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.196567255231616,"d":"1.20"},{"v":0.839894707440452,"d":"0.84"},{"v":1.112438006516818,"d":"1.11"},1,0.5634969940038296,0.6171972281280074,0.7824188241877412,2532230.2083333335,3029983.75,2126806.75,2816949.125,1155349.913047858,686299.9355143948,463369.902172592,1205119.7050968695,0.45625785098278554,0.22650284362561177,0.21787118278263504,0.42781024847116095,0,0.13719844940777554,0.10607511963288282,0.029085248709033333,"pos976",245]
[136.03712423472078,11.817933291666666,"C4H8O5",3,"[FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid",8,"Carbohydrate Metabolism","Ascorbate and aldarate metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9965987420797154,"d":"1.00"},{"v":1.2912139487645147,"d":"1.29"},{"v":1.11239838721041,"d":"1.11"},1,0.9940668662987433,0.4804238535471581,0.688030787418397,58655.91927333333,58456.41536333333,75737.34114333334,65248.75,24512.614501348387,35740.02620239353,28986.27667653495,2957.1707276059833,0.4179052140862538,0.6113961312929117,0.3827210757462196,0.04532149240569334,0,2.1191265102923433e-05,0.20247070986077925,0.07130000153421939,1972,348]
[647.6208537516501,5.120844133333334,"C42H81NO3",1,"[SP (24:0)] N-(15Z-tetracosenoyl)-sphing-4-enine",5,"Lipids: Sphingolipids","Ceramides","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.1568315576122454,"d":"1.16"},{"v":1.0980690484350022,"d":"1.10"},{"v":1.1083521419352522,"d":"1.11"},1,0.6489932579200719,0.7098140949646944,0.6093626239940544,23227.09114666667,26869.83203,25504.94987333333,25743.796223333335,6664.71812468829,10752.89701428773,7274.472604030604,3903.712331448634,0.2869372700440256,0.40018475003052445,0.2852180710081073,0.1516370117904537,0,0.082912338745878,0.053306258987016394,0.10616956900268869,"pos588",119]
[97.97682367261199,16.481912716666667,"H3O4P",1,"Orthophosphate",8,"Energy Metabolism","Oxidative phosphorylation__Photosynthesis__Peptidoglycan biosynthesis","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9797140742832134,"d":"0.98"},{"v":1.1437441570561546,"d":"1.14"},{"v":1.1082575195644269,"d":"1.11"},1,0.9362300604568228,0.5392135392410327,0.6219792115302318,1531851.25,1500776.2293333334,1752045.9166666667,1697685.6666666667,472883.90741721366,418528.4705301442,298823.10996529873,217988.13972088968,0.3087009312537452,0.27887466655576,0.17055666585144122,0.1284031219683324,0,0.0024214959297013208,0.15494871723481218,0.10142824623914493,736,357]
[386.2816490316383,5.0492082866666665,"C25H38O3",1,"Testosterone isocaproate",5,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0063741735754308,"d":"1.01"},{"v":1.016854743677366,"d":"1.02"},{"v":1.1037538135948022,"d":"1.10"},1,0.9838086372833953,0.96419421859209,0.7030566646439781,4453.025635000001,4481.409993333334,4528.080240666666,4915.0440266666665,1474.0623084061792,1730.9562559940728,2256.367377458669,1277.6142901005476,0.33102488717341033,0.3862525987510828,0.4983055196756994,0.25993954136907554,0,0.0001558639977816596,0.0007754890413722351,0.056097801009891625,3500,276]
[621.6053619076058,5.1575588649999995,"C40H79NO3",2,"[SP (22:0)] N-(docosanoyl)-sphing-4-enine",5,"Lipids: Sphingolipids","Ceramides","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.1294005424210791,"d":"1.13"},{"v":1.1369715462391887,"d":"1.14"},{"v":1.10010704954151,"d":"1.10"},1,0.7181330221784741,0.6774902444574875,0.7311951420243963,12944.294269,14619.292968666667,14717.29427,14240.109376666667,5233.547380170227,5353.93051630376,4409.426880409116,2873.355434776143,0.40431307195355815,0.3662236284462434,0.29960852854572406,0.20177902843108214,0,0.05005157715331291,0.06712200232696112,0.04710564608584123,"pos621",417]
[446.06094851092206,28.650462966666666,"C11H20N4O11P2",1,"CDP-ethanolamine",6,"Lipid Metabolism","Glycerophospholipid metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8887487467846545,"d":"0.89"},{"v":1.0059944487415518,"d":"1.01"},{"v":1.098830860781706,"d":"1.10"},1,0.6634869942743062,0.9798345630936124,0.6788799964704888,19879.993163333333,17668.31901,19999.162763333334,21844.75,6563.786004220559,4761.270287958613,3744.0393569645416,3568.029276723116,0.3301704356884191,0.2694806611349844,0.18720980479387372,0.1633357798428966,0,0.07439210286131306,0.0002487060535220855,0.06916295469506305,1404,366]
[216.11114851959076,18.172808333333332,"C9H16N2O4",3,"gamma-Glutamyl-gamma-aminobutyraldehyde",6,"Amino Acid Metabolism","Arginine and proline metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8045791860747031,"d":"0.80"},{"v":0.96108759421167,"d":"0.96"},{"v":1.0891257806949417,"d":"1.09"},1,0.49906780497433156,0.9171073190481055,0.8996094189434133,9951.910155333333,8007.099772666666,9564.657389,10838.881917333334,3389.596745098988,3006.8461422751902,4956.429734912851,10451.227278529434,0.34059760309255477,0.37552250223476324,0.5182025380870494,0.9642348129852794,0,0.184227822039934,0.004159266906359216,0.006517023555752772,"pos2282",375]
[308.1987664534005,5.180592961666666,"C18H28O4",1,"5-O-Methylembelin",7,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.7886898599093806,"d":"0.79"},{"v":1.0021529450177356,"d":"1.00"},{"v":1.0874759459781342,"d":"1.09"},1,0.3947908906140898,0.9924444517017574,0.76091397113818,9261.402018666666,7304.373860666667,9281.341308,10071.551921333334,2893.177664440088,1976.3952327871386,1755.8035904684818,3187.085523513091,0.3123908948784203,0.27057695436837265,0.1891756301381867,0.3164443323538132,0,0.3119719218675565,3.471265505810532e-05,0.03542439437214999,"pos3395",368]
[388.2972578323546,5.078405943333333,"C25H40O3",5,"[PR (2:0)] (+)-24,25-epoxy-16-scalaren-12alpha,25alpha-diol",5,"Lipids: Prenols","Isoprenoids","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9572636405634233,"d":"0.96"},{"v":0.9541603630603476,"d":"0.95"},{"v":1.0857861674933689,"d":"1.09"},1,0.8356121493695555,0.8434106626580768,0.739618582897777,5145.061197666667,4925.180013,4909.213460333333,5586.436279333332,1597.2120238254622,334.41564781482475,1066.735869403761,1430.0438822025158,0.310435962268012,0.0678991726052927,0.21729262294724705,0.25598499843144595,0,0.01815590930887302,0.015078335410588409,0.04238625454296811,"pos1922",287]
[333.1721930065551,13.951622291666666,"C14H27N3O4S",4,"Leu-Met-Ala",7,"Peptide(tri-)","Hydrophobic peptide","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.1070490349991855,"d":"1.11"},{"v":0.9011925713275896,"d":"0.90"},{"v":1.0855801667248683,"d":"1.09"},1,0.7668335865949849,0.7467393902869421,0.7851557618440131,5755.7376300000005,6371.8837889999995,5187.027994666667,6248.314616,2634.8754765585563,2068.482088945952,524.9206012206357,1011.9242796004226,0.4577824157281047,0.3246264617249993,0.10119872145674984,0.16195155682609158,0,0.033832079586922234,0.044808215827339896,0.030456320120018664,"pos3907",243]
[465.3219138364809,6.114183355,"C23H48NO6P",3,"[PE (18:1)] 1-(9Z-octadecenyl)-sn-glycero-3-phosphoethanolamine",5,"Lipids: Glycerophospholipids","Glycerophosphoethanolamines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9900646381427124,"d":"0.99"},{"v":0.828016731289865,"d":"0.83"},{"v":1.0854780482402209,"d":"1.09"},1,0.9623411086038419,0.44766417838043293,0.810101111859297,45593.79817666666,45140.80729333334,37752.42773333334,49491.067056666674,10812.958119571384,11266.792663424458,11970.532416345806,23211.543444569314,0.23715852927350728,0.2495921836357677,0.3170798047982614,0.4690047078191379,0,0.0008414671040906666,0.23629458462378244,0.023164254577145472,"pos1518",292]
[144.04221283453484,13.209549966666666,"C6H8O4",13,"1,5-anhydro-4-deoxy-D-glycero-hex-3-en-2-ulose",5,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0078596209044872,"d":"1.01"},{"v":1.1530684796178792,"d":"1.15"},{"v":1.084180887008827,"d":"1.08"},1,0.9816275311570833,0.6213577080133537,0.7152267379895139,6261.318359333333,6310.529947999999,7219.728841,6788.401692666666,2053.917710128352,2785.3268476239436,2325.02499094205,948.5171634474254,0.3280327867479718,0.44137764507507,0.3220377166713663,0.1397261397291919,0,0.0002022089478928418,0.09544058496900647,0.05427951881297581,2327,350]
[246.05048665932551,14.039538913333333,"C6H15O8P",3,"Glycerophosphoglycerol",5,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.6416784541233355,"d":"0.64"},{"v":0.9502332340092555,"d":"0.95"},{"v":1.0804418878802502,"d":"1.08"},1,0.30762389650206645,0.7567035198765351,0.7782970118957879,120578.76303333334,77372.79426333333,114577.94795,130278.34637,21646.47112369292,55112.49020762306,22638.154222386962,49583.80265862525,0.1795214230030613,0.7122980465207349,0.19757863207906196,0.38059895631315155,0,0.5324526558457883,0.03670513330045606,0.032141427105920495,909,370]
[617.4780819472263,4.736711883333333,"C34H68NO6P",1,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphate",5,"Lipids: Sphingolipids","Ceramides","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.7268989175940328,"d":"0.73"},{"v":0.7149203988027049,"d":"0.71"},{"v":1.0783136757583618,"d":"1.08"},1,0.407753981273108,0.3805592077972876,0.8126114597026525,4366.547281666667,3174.0384926666666,3121.733724,4708.507649666666,1931.9745873690333,897.3493350961589,312.25523073421846,1277.8522900932883,0.4424490249952402,0.2827153284906294,0.10002622207448031,0.2713922085660735,0,0.31338737599980043,0.4045819858247217,0.02179449616484761,"pos3696",6]
[781.5618982251807,6.121258346666666,"C44H80NO8P",39,"[PC (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine",5,"Lipids: Glycerophospholipids","Glycerophosphocholines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0134482052519678,"d":"1.01"},{"v":1.003114341136292,"d":"1.00"},{"v":1.0778168955093854,"d":"1.08"},1,0.9508968357211698,0.9876238496432648,0.7171092602455866,2994426.8333333335,3034696.5,3003752.5,3227443.8333333335,706021.0868358653,795315.6284845737,677775.2152389832,759789.2609755493,0.23577837300166635,0.2620741904452632,0.22564283017291975,0.23541517690513364,0,0.0014338253633975617,9.079554332221827e-05,0.05047376213359969,"pos815",258]
[499.29662673640667,4.433030588333334,"C26H45NO6S",3,"[ST hydrox] N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)-taurine",5,"Lipids: Sterol lipids","Bile acid biosynthesis","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0093635854122587,"d":"1.01"},{"v":1.0278383626154883,"d":"1.03"},{"v":1.075063524116315,"d":"1.08"},1,0.9798273436287849,0.9573193229893711,0.8473460325708798,32614.849606666667,32920.24153666666,33522.79361666667,35063.03515666667,16112.299019746339,10993.114186299132,22228.29959161449,12813.080442129649,0.49401727170475407,0.3339317597064095,0.6630801670587249,0.36542987179743475,0,0.00024513883333828775,0.0010937488607989422,0.014143176582928367,1455,268]
[127.03829608866721,6.123162745,"C4H5N3O2",2,"5-Amino-4-imidazole carboxylate",8,"Nucleotide Metabolism","Purine metabolism","1c'5c",{"v":1,"d":"1.00"},{"v":1.1104458779983664,"d":"1.11"},{"v":0.8287681606388295,"d":"0.83"},{"v":1.071112858712262,"d":"1.07"},1,0.397284145824218,0.44941594534716023,0.4919904238405094,11265.648761333332,12509.893230000001,9336.611002333333,12066.78125,1604.3939153468468,1614.07870536183,3462.415558046778,721.032563081012,0.1424146934931567,0.12902417915854825,0.3708428633453271,0.059753512402573136,0,0.29890822305009057,0.25553386359555413,0.20744018923761504,2543,242]
[348.0472337933333,15.093794476666666,"C10H13N4O8P",3,"IMP",2,"Nucleotide Metabolism","Purine metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8754443173488197,"d":"0.88"},{"v":1.025583235649697,"d":"1.03"},{"v":1.0710276997469395,"d":"1.07"},1,0.6834526391379465,0.931013737332639,0.8637874957356461,8124.471190666667,7112.522135333333,8332.321451666667,8701.533690999999,3509.1566365846866,1647.5466714667882,1425.1715815980685,4176.636882968627,0.43192431288524724,0.23164028738584375,0.17104135862557243,0.47998858951595225,0,0.06813951726545771,0.0030115611421158493,0.01119012713638865,286,369]
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[619.5908907064455,5.100542161666667,"C40H77NO3",1,"Cer(d18:1/22:1(13Z))",5,"Lipids: Sphingolipids",0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0765135997028907,"d":"1.08"},{"v":1.0233172910500767,"d":"1.02"},{"v":1.0668731010728802,"d":"1.07"},1,0.8100889584511604,0.942197592578876,0.8089756519117504,7833.908690666666,8433.309244333332,8016.574219666666,8357.786458333334,2871.419319946891,2848.6193507990497,2926.604890881354,1974.4960827561551,0.3665372463899031,0.337781915528966,0.36506926907776377,0.23624629470969982,0,0.02196137083435613,0.001984923632939068,0.022600054680368586,"pos649",135]
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[168.02816967965518,12.004666646666667,"C5H4N4O3",1,"Urate",8,"Nucleotide Metabolism","Purine metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0440629448119578,"d":"1.04"},{"v":1.2753318218996577,"d":"1.28"},{"v":1.0639845639310774,"d":"1.06"},1,0.8723587321676751,0.317787465391964,0.7108029676781974,70941.63020666667,74067.52734333334,90474.11849999998,75480.79947999999,15716.59639455835,26893.12917003862,24336.68171172269,11763.412601358114,0.22154264497126538,0.3630893339449277,0.2689905369094333,0.15584642296316753,0,0.010070821740550842,0.45457488362447807,0.05346297589035113,1923,419]
[88.01615914048915,6.463680133333333,"C3H4O3",3,"Pyruvate",10,"Carbohydrate Metabolism","Glycolysis / Gluconeogenesis__Citrate cycle (TCA cycle)__Pentose phosphate pathway__Ascorbate and aldarate metabolism__Biosynthesis of steroids__Alanine and aspartate metabolism__Glycine, serine and threonine metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9444372839427123,"d":"0.94"},{"v":1.0714624181523273,"d":"1.07"},{"v":1.059807851574708,"d":"1.06"},1,0.7432515772405635,0.5661726970819105,0.6620478841156157,4714003.416666667,4452080.583333333,5050877.5,4995937.833333333,628122.4088819348,1103054.8314247096,690767.9630174304,817779.3617957633,0.13324606568191424,0.24776165003707942,0.1367619711658876,0.1636888586442105,0,0.04257738779145784,0.13018743864314516,0.07475496296845092,290,363]
[581.5374638738891,5.12816871,"C36H71NO4",2,"4-hydroxysphing-8(Z)-enine-18:0, ceramide",5,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0619887359711069,"d":"1.06"},{"v":1.0840217472876552,"d":"1.08"},{"v":1.0592928486081554,"d":"1.06"},1,0.7987198854614751,0.6325384529664964,0.861712923525724,9373.726074,9954.791504666666,10161.322917333333,9929.520995,2245.637315633827,2912.3438389617104,1284.2432057270755,4540.9137535401505,0.2395672006954176,0.2925569900280126,0.12638543388247162,0.45731448232263394,0,0.02496459756017641,0.09269175967577752,0.012037196982952886,"pos633",414]
[181.07401410831912,15.658454996666668,"C9H11NO3",11,"L-Tyrosine",8,"Amino Acid Metabolism","Tyrosine metabolism__Phenylalanine, tyrosine and tryptophan biosynthesis__Novobiocin biosynthesis__Thiamine metabolism__Phenylpropanoid biosynthesis__Alkaloid biosynthesis I","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0040833485462668,"d":"1.00"},{"v":1.2383595706240318,"d":"1.24"},{"v":1.0570485892220813,"d":"1.06"},1,0.9884597996944273,0.33878750385505163,0.7194283612323149,4240269.916666667,4257584.416666667,5250978.833333333,4482171.333333333,997327.9242504792,1645223.096876346,1253778.1367166147,257229.18543213955,0.2352038770764131,0.3864217208321188,0.2387703657759202,0.057389413813603934,0,8.099371216369584e-05,0.398006513462217,0.055160868454580486,"pos308",430]
[136.0386498399913,9.65211939,"C5H4N4O",3,"Hypoxanthine",10,"Nucleotide Metabolism","Purine metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9872372939470714,"d":"0.99"},{"v":1.0842222172112406,"d":"1.08"},{"v":1.0553467627688011,"d":"1.06"},1,0.9555536200908323,0.6375514225236971,0.6812215620351418,8196811.833333333,8092198.333333333,8887165.5,8650478.833333334,1576641.4424229683,2572684.8558718436,1739203.6580187352,678827.3676098203,0.19234813174695117,0.31792162647255645,0.1956983537685593,0.07847280834837257,0,0.0012020404903173535,0.08648528253014802,0.0698477598982076,"pos353",359]
[785.5926573156399,7.610027765,"C44H84NO8P",54,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",5,"Lipids: Glycerophospholipids","Glycerophosphocholines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8853823556599353,"d":"0.89"},{"v":0.8086392058495895,"d":"0.81"},{"v":1.0546499819041246,"d":"1.05"},1,0.3900029111546578,0.20427107156276458,0.8538094555780418,2659445.8333333335,2354626.4166666665,2150532.1666666665,2804784.5,482945.1400951473,137200.41653119354,124582.54255571087,1145033.8682082726,0.1815961558765146,0.058268443588355597,0.05793102957804826,0.4082430818511271,0,0.36862211596254973,1.041149834367993,0.01367791264845612,"pos459",4]
[148.03723268580896,7.559807163333333,"C5H8O5",18,"2-Dehydro-3-deoxy-L-arabinonate",8,"Carbohydrate Metabolism","Ascorbate and aldarate metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8715771902524291,"d":"0.87"},{"v":0.9622275307954492,"d":"0.96"},{"v":1.0500736253434422,"d":"1.05"},1,0.7902715545360071,0.935590524667829,0.9133087926069918,269286.5989666667,234704.05730000001,259114.97920000003,282770.7552333333,187220.86397187394,82080.40824946541,61192.031822933175,41520.30241993484,0.6952476086455712,0.3497187445061923,0.2361578323717889,0.14683379257403625,0,0.028618933565454002,0.0026668094018543467,0.004944107843886692,1238,376]
[203.0582863071431,5.795468591666666,"C11H9NO3",2,"Indolepyruvate",6,"Amino Acid Metabolism","Tryptophan metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8864670845786765,"d":"0.89"},{"v":0.9262644547481763,"d":"0.93"},{"v":1.0496357930124618,"d":"1.05"},1,0.7607484690467201,0.8046977636538055,0.8729608742461403,25515.395506666668,22618.558266666663,23634.00390666667,26781.87239666667,10109.860034422876,11578.16270025918,6877.125065015022,7891.533233567297,0.3962258798528665,0.5118877411971083,0.29098434155184033,0.2946595038870208,0,0.03551830664169992,0.023675831638883028,0.009751394880174229,1017,379]
[440.29001780268374,6.1182238133333335,"C26H39F3O2",1,"[ST (2:0/2:0/2:0)] (5Z,7E)-(3S)-26,26,26-trifluoro-27-nor-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol",7,"Lipids: Sterol lipids","Secosteroids","1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.1743434348377535,"d":"1.17"},{"v":1.1274619856223782,"d":"1.13"},{"v":1.048465209046569,"d":"1.05"},1,0.7756020001824458,0.8353397711937646,0.9298237326911407,13879.173828666666,16298.916666666666,15648.240883666665,14551.830889666666,10350.135651845545,9014.824930569508,9130.053786273966,6641.611622073576,0.745731394362099,0.553093503999929,0.583455600801988,0.4564107205774237,0,0.03107957715473696,0.01642978702000606,0.0029917915405842164,3281,116]
[204.0898924826894,13.810088885,"C11H12N2O2",6,"L-Tryptophan",10,"Amino Acid Metabolism","Tryptophan metabolism__Phenylalanine, tyrosine and tryptophan biosynthesis__Indole and ipecac alkaloid biosynthesis","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0687298684584812,"d":"1.07"},{"v":1.2436248917523198,"d":"1.24"},{"v":1.0476362473338763,"d":"1.05"},1,0.7618796118162765,0.3532956108225883,0.8159651406714262,605513.8229333333,647130.7083333334,753032.0625,634358.2291666666,182461.7340194878,123083.85869032137,160521.17365703027,63856.13126292988,0.3013337220537354,0.19019937874269688,0.2131664528653855,0.10066257254487793,0,0.035753436839486695,0.36847066204463236,0.02226390748265569,"pos1926",418]
[129.1518190162786,12.505009436666667,"C8H19N",2,"Octylamine",7,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.7371102973310999,"d":"0.74"},{"v":0.8794756598987228,"d":"0.88"},{"v":1.0455835557714575,"d":"1.05"},1,0.18034830851011638,0.669165026482016,0.9154101417371032,121165.9427,89312.66405,106562.49741333333,126689.11720666666,28162.866274051838,14646.333075523171,46179.926744430486,76656.9989572178,0.2324321970884302,0.1639894323085436,0.43336002688927555,0.6050795888976638,0,1.0069162582980258,0.07289135345906844,0.004573914013448921,"pos2192",378]
[914.5886197364059,4.444400881666667,"C49H87O13P",11,"PI(18:0/22:4(10Z,13Z,16Z,19Z))",5,"Lipids: Glycerophospholipids","Glycerophosphoinositols","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0027064541678603,"d":"1.00"},{"v":0.8557494996265754,"d":"0.86"},{"v":1.0431493485493017,"d":"1.04"},1,0.9822762971737253,0.21568429683174253,0.8382747198010339,248241.48436666667,248913.33856666667,212432.52603333336,258952.9427,34972.78955119715,34657.84096022671,19708.51368974862,75256.35494495697,0.14088213193061788,0.13923657590950786,0.09277540524399783,0.2906178789099235,0,0.00018619607763126835,0.7956961668380319,0.01666062937306434,1143,293]
[462.3708333856035,5.103865758333333,"C29H50O4",1,"[ST hydroxy(3:2/3:0/3:0)] (5Z,7E)-(1R,2R,3R)-3-(hydroxy-propyl)-19-nor-9,10-seco-5,7-cholestadien-1,3,25-triol",5,"Lipids: Sterol lipids","Secosteroids","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9767263429949404,"d":"0.98"},{"v":0.8976547247561606,"d":"0.90"},{"v":1.0417310034659328,"d":"1.04"},1,0.9692430349578331,0.8562598287137969,0.9388176011170114,7436.685059666666,7263.606202333333,6675.575480333333,7747.025389666666,5319.055086602421,5008.400344271529,4243.313405642324,3801.940203792617,0.7152454412047989,0.6895198066578347,0.6356475809678721,0.4907612938591652,0,0.000561227041487298,0.012512140808822493,0.0022530447375086896,"pos3405",291]
[758.6312826877278,8.37487084,"C43H87N2O6P",1,"SM(d18:1/20:0)",7,"Lipids: Sphingolipids","Ceramide phosphocholines (sphingomyelins)","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0538671535995132,"d":"1.05"},{"v":1.0833925578599795,"d":"1.08"},{"v":1.0416941863081808,"d":"1.04"},1,0.8840941891442962,0.8113246180249399,0.8899169572659529,18588.324543333332,19589.62467666667,20138.452473333335,19363.34961,7706.312790455464,8078.547161827871,7171.580385430843,4608.8224562153455,0.4145781279259684,0.4123890730510157,0.35611377760665625,0.23801783002643132,0,0.008043325315737815,0.021683109014666167,0.007449770795629743,"pos3502",416]
[208.14630944223788,5.22650953,"C13H20O2",3,"4-Heptyloxyphenol",7,0,0,"1c'2c",{"v":1,"d":"1.00"},{"v":1.154614478443154,"d":"1.15"},{"v":1.1810815554084153,"d":"1.18"},{"v":1.0409742198319047,"d":"1.04"},1,0.31754204420173215,0.2596935275105644,0.8008990824380408,4793.211751333333,5534.3116863333335,5661.173990666667,4989.609863333334,975.1795863490097,236.82366447779324,268.81944613676177,796.44204778345,0.20345013676429857,0.04279189136792128,0.047484752558383254,0.15962010449678382,0,0.5453783749149569,0.7362486773591985,0.024331253474699107,"pos3998",113]
[118.06303601420512,6.084542821666667,"C5H10O3",12,"5-Hydroxypentanoate",5,"Lipids: Fatty Acyls","Fatty Acids and Conjugates","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9856894663383667,"d":"0.99"},{"v":1.0907240826951616,"d":"1.09"},{"v":1.0370364998658204,"d":"1.04"},1,0.9573921348789255,0.7500677591924841,0.8547954638765938,5195.184733,5120.838867,5666.513102333333,5387.5961916666665,1279.3761282750995,1848.5923238416062,1988.1165931712007,1128.806377118041,0.24626191252612373,0.3609940425492412,0.3508536126657048,0.20951948456419892,0,0.0010936291779279836,0.03974487420560542,0.012717993453284577,1618,349]
[176.05459742592052,14.506205523333334,"C4H8N4O4",1,"Allantoate",6,"Nucleotide Metabolism","Purine metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0011804721871966,"d":"1.00"},{"v":1.1851214196697404,"d":"1.19"},{"v":1.0353972726768454,"d":"1.04"},1,0.9973764108506066,0.665749166052594,0.9072125927824134,11479.944336666667,11493.496091666668,13605.127929999997,11886.303056666666,4824.273986911392,4663.018838345337,6217.903082503332,2819.2158702657825,0.420234963291832,0.40570935084984694,0.45702643256977693,0.2371818938845388,0,4.079538349133564e-06,0.0729205923637802,0.005288884038188257,1310,422]
[715.551756325255,7.8780454,"C40H78NO7P",12,"PC(14:0/P-18:1(11Z))",7,"Lipids: Glycerophospholipids","Glycerophosphocholines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8689788752989187,"d":"0.87"},{"v":0.9575707773006493,"d":"0.96"},{"v":1.0329692555224435,"d":"1.03"},1,0.5694802046577021,0.8518006207836606,0.8953332400963255,41327.111326666665,35912.38672,39573.63411666667,42689.635420000006,13696.428870518683,3896.6167673966197,5480.4295634129885,9590.321646487702,0.3314151033266375,0.10850341966345976,0.13848689122803795,0.22465222652135033,0,0.14458946572976045,0.014128203224101656,0.006640539368071035,3275,377]
[483.30147898205536,4.234752768333333,"C26H45NO5S",1,"[ST hydrox] N-(3alpha-hydroxy-5beta-cholan-24-oyl)-taurine",5,"Lipids: Sterol lipids","Steroid conjugates ","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.1353400001562215,"d":"1.14"},{"v":0.9798053234356406,"d":"0.98"},{"v":1.0327547175254281,"d":"1.03"},1,0.7482760696576516,0.9584256254097308,0.9242474583221791,3642.393880333333,4135.355468666667,3568.8369139999995,3761.6994629999995,1694.5628302887635,1814.0428905203228,1548.8810819632552,1101.4438168684837,0.4652332740394583,0.43866673718020466,0.43400164235222755,0.29280484198758117,0,0.039435167527402434,0.001026572334756961,0.003484649191310833,1473,141]
[217.1313064598051,13.792744333333333,"C10H19NO4",1,"O-Propanoylcarnitine",5,"Lipids: Fatty Acyls","OxidationofBranchedFattyAcids","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8615151029203326,"d":"0.86"},{"v":1.2575588353689822,"d":"1.26"},{"v":1.0281260744937648,"d":"1.03"},1,0.7937806874886923,0.635927210513108,0.9455398844351315,33443.375003333334,28811.972658,42057.011719999995,34384.00586,19870.49538032136,20717.534661335743,21334.612317122715,9057.858988128268,0.594153412397548,0.719059916766347,0.5072783691613817,0.26343233609861505,0,0.026029748247703093,0.08728769340899897,0.0018553594577900697,"pos1929",23]
[368.3442558396699,6.279714176666667,"C27H44",1,"[ST] (5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene",5,"Lipids: Sterol lipids","Secosteroids","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.95232598275715,"d":"0.95"},{"v":0.9012872095210115,"d":"0.90"},{"v":1.0275476268027564,"d":"1.03"},1,0.8505473128408647,0.6447320060500112,0.8935504179044136,42711.04362,40674.83659,38494.91732,43887.63151000001,12734.615043883938,12073.432762131639,6462.9850141115285,5569.133837641655,0.2981574310659267,0.29682805818818997,0.16789190532313963,0.1268952925010934,0,0.013464192109932497,0.08716126833164371,0.007165951017161416,3118,3]
[781.5618871249641,7.6045129283333335,"C44H80NO8P",39,"[PC (18:2/18:2)] 1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",7,"Lipids: Glycerophospholipids","Glycerophosphocholines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8913985294130551,"d":"0.89"},{"v":0.8926164733956966,"d":"0.89"},{"v":1.0275313660105831,"d":"1.03"},1,0.6221851941381609,0.5537095998752875,0.9315984130167995,2231937.625,1989545.9166666667,1992264.2916666667,2293385.9166666665,273775.4799548631,702881.2575874004,558635.1753955281,1078034.2361779981,0.12266269311843474,0.3532872761062105,0.2804021422921711,0.4700622901464715,0,0.10325878514375539,0.14842224101009646,0.003052186161427047,"pos1118",7]
[249.996971394167,4.342240765,"C11H7N2OClS",1,"Thienodolin",5,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.1055354865943656,"d":"1.11"},{"v":1.073104276373409,"d":"1.07"},{"v":1.027124232641129,"d":"1.03"},1,0.8247160282498025,0.8628121317840566,0.9442819792674636,4074.225993,4504.201415666667,4372.069336,4184.736246666666,1940.9878665111937,2466.6987877394795,2018.421888380465,1685.1327038839863,0.4764065296932569,0.5476439794987239,0.4616628267444442,0.40268552294694115,0,0.018765547440799904,0.011313026875317633,0.0018483911003602338,620,117]
[81.98205551671771,14.067705228333333,"H3O3P",1,"Phosphonate",7,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9800376469469673,"d":"0.98"},{"v":1.2397634440314047,"d":"1.24"},{"v":1.0269318776101402,"d":"1.03"},1,0.9409388320654566,0.38479351337976353,0.8615193115453654,1023721.7916666666,1003285.8958333334,1269172.8541666667,1051292.5416666667,237848.44088674436,374884.482082045,356315.61214776407,56281.941184307754,0.2323369911853845,0.3736566851372553,0.28074632307016945,0.05353594642180299,0,0.0021187423097130996,0.3282588078277138,0.012724341104298141,905,424]
[798.6613015036344,8.298281225,"C46H92N2O6P",1,"SM(d17:1/24:1(15Z))",5,"Lipids: Sphingolipids","Ceramide phosphocholines (sphingomyelins)","0c'1c",{"v":1,"d":"1.00"},{"v":0.7644728750377245,"d":"0.76"},{"v":1.2570829772114454,"d":"1.26"},{"v":1.02602710295814,"d":"1.03"},1,0.6008365412104031,0.5586847000228186,0.949548092459548,15465.448894333333,11822.91618,19441.35254,15867.969724999999,9654.665348836235,4841.1717444233545,2740.7804048321495,1540.4031243657937,0.6242732050521846,0.409473574092729,0.14097683786110438,0.09707625808857495,0,0.11374282611628404,0.15694115315240673,0.0016950602394522106,"pos2999",21]
[404.29250541017296,5.068615843333333,"C25H40O4",7,"[ST (3:0)] (5Z,7E)-(1S,3R)-21-nor-20-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol",5,"Lipids: Sterol lipids","Secosteroids","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.4116732960709057,"d":"1.41"},{"v":1.5305903815631925,"d":"1.53"},{"v":1.0244567966929987,"d":"1.02"},1,0.6125984261430978,0.521674138602189,0.966618065245414,18445.712889666665,26039.320313333334,28232.830729999998,18896.835939666667,14059.861999726298,19213.52856203248,19390.01322391146,10341.674978377296,0.7622292553194118,0.7378659784830968,0.6867895539538575,0.5472701891150418,0,0.10172700376952087,0.1669786214251523,0.0006680630024057556,"pos1731",112]
[75.06834396202424,17.065206333333332,"C3H9NO",6,"(R)-1-Aminopropan-2-ol",6,"Amino Acid Metabolism","Glycine, serine and threonine metabolism__Porphyrin and chlorophyll metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9938243758336086,"d":"0.99"},{"v":1.1536669889598066,"d":"1.15"},{"v":1.0235727921037572,"d":"1.02"},1,0.9881299468808555,0.6512360629294047,0.9264435450203587,8402.213865666667,8350.324950666667,9693.356771,8600.277506333334,3267.8506464142743,4598.352615471301,3215.593323409269,500.77271224941694,0.3889273349453108,0.5506794816534871,0.33173165905019475,0.05822750624972772,0,8.460549699626881e-05,0.0793119969368312,0.0035892557657803024,"pos2668",423]
[162.0529824939175,6.958660331666667,"C6H10O5",25,"2-Dehydro-3-deoxy-L-rhamnonate",6,"Carbohydrate Metabolism","Fructose and mannose metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9488012929199817,"d":"0.95"},{"v":1.2010606620953757,"d":"1.20"},{"v":1.0204085077478307,"d":"1.02"},1,0.8083413967163757,0.3136148625065648,0.9340230816495521,18366.698893333334,17426.347656666665,22059.519533333336,18741.53581,4513.128644233787,4374.957619439419,3045.7972497869823,5790.485402618086,0.24572345147292327,0.2510541913678467,0.13807178552482022,0.3089653623545852,0,0.02238147641245946,0.4600042906745254,0.002606823633839011,634,426]
[158.04401509319467,13.174394508333334,"C4H6N4O3",3,"Allantoin",8,"Nucleotide Metabolism",0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9756412054372062,"d":"0.98"},{"v":1.153890819500179,"d":"1.15"},{"v":1.0186840030438193,"d":"1.02"},1,0.9512161494911903,0.698011102902827,0.9524966083994592,105061.67577666667,102502.5,121229.70315999999,107024.64844666667,46474.56131772559,49732.62753856055,48440.32733091184,24695.558581524787,0.44235503549856003,0.4851845324607746,0.3995747417361889,0.23074645831545304,0,0.0014135702470453027,0.05800816627515462,0.0013911920218892815,1127,425]
[132.04226090285886,6.110312736666667,"C5H8O4",16,"2-Acetolactate",8,"Carbohydrate Metabolism","Butanoate metabolism__Pantothenate and CoA biosynthesis","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.1276439591198126,"d":"1.13"},{"v":1.036128736698002,"d":"1.04"},{"v":1.0182837152529214,"d":"1.02"},1,0.49202081920909446,0.904690500706758,0.9157755681009921,30360.613930000003,34235.96289333334,31457.504556666667,30915.71875,5150.618739500038,7134.882163946792,13453.15078205908,6764.344422744305,0.16964804306577597,0.20840313988470135,0.4276610930096172,0.21879951999318487,0,0.1939465194375152,0.0057979540798790506,0.00426285378088525,2247,461]
[266.03785180439195,5.4313416383333335,"C13H12N2Cl2",1,"4,4'-Methylene-bis-(2-chloroaniline)",5,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0104602259218607,"d":"1.01"},{"v":1.0798847743851911,"d":"1.08"},{"v":1.017032895333719,"d":"1.02"},1,0.9299192787046104,0.12749893082804095,0.8377027279655642,5980.118001333333,6042.671386666666,6457.838378666667,6081.976725333334,150.82902435589142,1084.7652862983514,349.84350779709433,750.3840332100406,0.025221747183293446,0.1795175042435566,0.05417346909033756,0.1233783138439936,0,0.003262225760740778,1.572391871284233,0.017710389915758417,511,420]
[191.02535635060875,9.418010403333334,"C6H9NO4S",1,"a Cysteine adduct",7,"Medium Contaminant",0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0404307390012717,"d":"1.04"},{"v":1.0274446700879154,"d":"1.03"},{"v":1.0164491843127637,"d":"1.02"},1,0.9060355562056918,0.909018007315484,0.9376341621267017,648967.0833333334,675205.3021,666777.7708333334,659642.0625,195844.9935677901,299658.0450832753,160006.86580818697,92760.7982921286,0.30177954875901913,0.44380286136866715,0.2399703061609443,0.1406229280476313,0,0.005372165588202443,0.004959868576868004,0.002426652459993676,"pos1871",118]
[728.5834085961786,8.481918561666667,"C41H81N2O6P",2,"SM(d18:1/18:1(9Z))",5,"Lipids: Sphingolipids","Ceramide phosphocholines (sphingomyelins)","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9659613822893213,"d":"0.97"},{"v":0.9936862306590685,"d":"0.99"},{"v":1.0129714360734803,"d":"1.01"},1,0.8759459012781499,0.9604747115943542,0.9647334688514789,150942.83333333334,145804.94793333331,149989.8151,152900.77864666667,11390.882427579148,49614.12868146774,28130.28022377443,67419.4701192533,0.07546487750381754,0.34027740062808365,0.18754793587164326,0.4409360810061714,0,0.010187058271073485,0.000986080117343102,0.0008199866066002682,"pos2049",374]
[161.06869989200132,17.0264536,"C6H11NO4",10,"L-2-Aminoadipate",8,"Amino Acid Metabolism","Lysine biosynthesis__Lysine degradation__Penicillin and cephalosporin biosynthesis","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0990020361858934,"d":"1.10"},{"v":1.0987608537756937,"d":"1.10"},{"v":1.0122682962764988,"d":"1.01"},1,0.6325960039449887,0.7162640869959487,0.9377704034949287,6890.152832,7572.2919919999995,7570.630208333333,6974.683268333333,1379.0331780056777,1808.1151643790176,2611.6597379193786,1087.4066568725652,0.200145513696158,0.23878043349216607,0.34497256715096286,0.1559076756660251,0,0.08998504505248986,0.053086787946876726,0.002316784805155099,"pos2669",114]
[262.2297255416186,5.144468276666667,"C18H30O",3,"[FA (6:0)] 6-[3]-ladderane-1-hexanol",5,"Lipids: Fatty Acyls","Fatty alcohols","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9456693572418147,"d":"0.95"},{"v":0.8664968604038782,"d":"0.87"},{"v":1.0108794042199585,"d":"1.01"},1,0.6216177054886333,0.2784169955596404,0.9599416754698484,7007.8330080000005,6627.0929363333335,6072.265299666667,7084.074056,1103.9810580572391,420.82646218939686,184.8209130676749,2154.1670934889,0.15753529754447013,0.06350091453859005,0.030436896931664122,0.30408590825845255,0,0.10385143093776902,0.6985904068941965,0.0009920616187611949,"pos657",2]
[169.08501341917102,27.446777450000003,"C7H11N3O2",4,"N(pi)-Methyl-L-histidine",8,"Amino Acid Metabolism","Histidine metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8907258892874779,"d":"0.89"},{"v":1.164047870624137,"d":"1.16"},{"v":1.0103911142306625,"d":"1.01"},1,0.7680096631584934,0.6553926816002835,0.9738308213171368,9815.327635000001,8742.766436333333,11425.511233,9917.319825666666,4303.2472561370505,4010.4996404990816,3871.765034757022,2525.024541977354,0.43842115272773063,0.4587220383507194,0.33887017883053727,0.25460755389197265,0,0.03324623003338986,0.07737413218981858,0.00041787331153065466,"pos1765",22]
[208.1827530451028,5.19909995,"C14H24O",2,"[FA (14:2)] 5,8-tetradecadienal",7,"Lipids: Fatty Acyls","Fatty aldehydes","2c",{"v":1,"d":"1.00"},{"v":1.0653135232369475,"d":"1.07"},{"v":1.2980266747458065,"d":"1.30"},{"v":1.008664060667701,"d":"1.01"},1,0.7906540109748195,0.3498056481951807,0.9422766088502444,3704.4737139999997,3946.425944,4808.505696666667,3736.5694989999997,496.5841467452585,1333.0141453883095,1577.0139039921262,523.1273924431725,0.13404985028468705,0.33777756489133537,0.3279634055722004,0.14000205070002703,0,0.028930185274595763,0.44589573802841187,0.001980054606341288,"pos3992",107]
[498.9796052144023,22.91593526666667,"C9H16N3O15P3",1,"5-hydroxy-CTP",5,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.881129753232741,"d":"0.88"},{"v":0.9733859574772722,"d":"0.97"},{"v":1.0071666781404018,"d":"1.01"},1,0.7999115636493838,0.9565528633551118,0.9885343663632472,6681.743488666667,5887.482991333334,6503.915283333333,6729.629393666667,4291.2610289184695,2579.168771159336,3076.3016634097316,3282.297037262151,0.6422367210290476,0.4380766407233787,0.4729922714849833,0.48773815692602024,0,0.02516651027075289,0.0011343081705247984,7.856067087701821e-05,"pos2943",371]
[155.06960036219226,27.339412433333333,"C6H9N3O2",4,"L-Histidine",10,"Amino Acid Metabolism","Histidine metabolism__beta-Alanine metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9162418098259943,"d":"0.92"},{"v":1.069067627529806,"d":"1.07"},{"v":0.9991127084909321,"d":"1.00"},1,0.7295261763984662,0.7185567446970142,0.9959726932633991,807584.0833333334,739942.3021,863362,806867.5208333334,211934.88943320268,233948.96071165625,123982.22174299073,66094.11519462771,0.2624307410300034,0.31617189617041125,0.14360398273608374,0.08191445743951331,0,0.045915492405983235,0.051605237733803384,1.0418252886812777e-05,"pos1759",20]
[797.5933943043141,7.602873088333333,"C45H84NO8P",17,"PE(18:1(11Z)/22:2(13Z,16Z))",5,"Lipids: Glycerophospholipids","Glycerophosphoethanolamines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8995472956995667,"d":"0.90"},{"v":0.986207638326993,"d":"0.99"},{"v":0.9985891762062262,"d":"1.00"},1,0.7523068111263852,0.9653575498069151,0.9962738374341545,62215.236979999994,55965.54817666667,61357.14192999999,62127.462243333335,24441.39319340712,20586.378255270407,20830.60302298613,18154.2676370961,0.39285220759127165,0.3678401967990254,0.33949760969555864,0.2922100305013532,0,0.038248481636399365,0.0007139825154223369,8.311482252786172e-06,"pos1005",372]
[890.5881193649587,4.528483295,"C47H87O13P",10,"PI(16:0/22:2(13Z,16Z))",5,"Lipids: Glycerophospholipids","Glycerophosphoinositols","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9625644296933181,"d":"0.96"},{"v":0.9964530839064076,"d":"1.00"},{"v":0.9956363558524953,"d":"1.00"},1,0.8508543724006026,0.9798492545088309,0.9836436423433247,5302.434895666666,5103.935221333333,5283.627604,5279.296956666666,672.2035147726385,1524.711520233363,996.4612118575022,1650.3459543451565,0.12677261069664175,0.2987325375644272,0.18859414147642153,0.3126071459687656,0,0.014190766111880094,0.00024482008101159904,0.00016859213774214168,1165,373]
[649.6373162146714,5.124432155,"C42H83NO3",3,"[SP (24:0)] N-(tetracosanoyl)-sphing-4-enine",5,"Lipids: Sphingolipids","Sphingolipid metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0751161606052981,"d":"1.08"},{"v":1.023594298223628,"d":"1.02"},{"v":0.9920999343597718,"d":"0.99"},1,0.7904022789076176,0.943690773288773,0.9775752405710377,11112.179526666667,11946.883788666666,11374.363604333334,11024.392579000001,3803.47235422593,3372.429919105119,4674.232516827752,3367.345442251893,0.342279599164005,0.28228532048703386,0.41094453100189204,0.3054449864808187,0,0.026963610093787622,0.0018929029751927845,0.00029864071167543985,"pos631",459]
[209.07201371302438,14.107457091666667,"C7H15NO4S",1,"MOPS",8,"Medium Component",0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.4048686725337718,"d":"0.40"},{"v":0.5291975578846799,"d":"0.53"},{"v":0.9910970721338435,"d":"0.99"},1,0.40869900172662554,0.4986010750536143,0.9912727400554425,29507.16894666667,11946.528321666667,15615.121746666666,29244.46875,29274.364726141284,6043.192131548077,4621.536201171321,25867.317666539126,0.9921102488366075,0.5058534135467556,0.29596542864981973,0.8845200057374654,0,0.3451294131094485,0.21971836811589465,4.522056023927358e-05,"pos2534",8]
[188.1272152420894,34.15171316666667,"C7H16N4O2",5,"Homoarginine",7,"Amino Acid Metabolism",0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8996558395289432,"d":"0.90"},{"v":0.7848484418401078,"d":"0.78"},{"v":0.9901762893459573,"d":"0.99"},1,0.676251980174216,0.4383548759884959,0.9733744201707191,9675.235188333334,8704.381835999999,7593.593261999999,9580.188477333335,3383.3323633926693,1133.6052531812797,2391.5226604406357,3167.7274253755104,0.34968993492503264,0.1302338608920924,0.3149395257194427,0.3306539775151954,0,0.07403049985741847,0.25242646553966724,0.00042054347414144784,"pos3757",1]
[292.1674765144899,5.15565871,"C17H24O4",2,"Trichodermin",5,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.1234401330924515,"d":"1.12"},{"v":1.3698376221770066,"d":"1.37"},{"v":0.9868957481200756,"d":"0.99"},1,0.6744824161862918,0.30455494378953785,0.9311778111380958,12197.506183333333,13703.16797,16708.602866666668,12037.666989999998,2772.4706205334846,4925.001627357899,5641.836707987182,796.1511516680689,0.22729815249626906,0.3594060612947372,0.337660590356273,0.06613832666491375,0,0.07097241193221966,0.5149691821590348,0.0030705752370989055,"pos1741",108]
[128.0586484712109,17.80733336666667,"C5H8N2O2",3,"gamma-Amino-gamma-cyanobutanoate",6,"Amino Acid Metabolism","Cyanoamino acid metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9309109826167865,"d":"0.93"},{"v":1.0348408753627596,"d":"1.03"},{"v":0.9862599599300117,"d":"0.99"},1,0.6255356768040277,0.8023940482420278,0.9463613994845198,110109.68228333333,102502.31253,113946,108596.77083666665,21495.998479575297,11453.72487340209,11441.251566660925,29372.015112112455,0.19522350835834737,0.11174113627972888,0.10040941820389417,0.2704685865502299,0,0.09754831319282055,0.024819267017536006,0.0017277421161190163,"pos1630",19]
[165.07907590232733,13.218947539999998,"C9H11NO2",7,"L-Phenylalanine",10,"Amino Acid Metabolism","Phenylalanine metabolism__Phenylalanine, tyrosine and tryptophan biosynthesis__Phenylpropanoid biosynthesis__Alkaloid biosynthesis II","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.911221426043597,"d":"0.91"},{"v":1.128239203994641,"d":"1.13"},{"v":0.9855408082035151,"d":"0.99"},1,0.7013921766087949,0.6389437670989496,0.9324152697503643,2857945.5833333335,2604221.25,3224446.25,2816622,727150.2819894052,779524.2765797932,1007974.5303815654,224805.44759344135,0.2544311152143427,0.2993310482278697,0.31260391776776103,0.07981385063151582,0,0.056648819404589136,0.08695378081426726,0.0029478382403352326,"pos950",24]
[231.1469850737732,13.295644463333334,"C11H21NO4",3,"O-Butanoylcarnitine",7,"Lipids: Fatty Acyls","Fatty acyl carnitines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9094220707978354,"d":"0.91"},{"v":1.208325048601325,"d":"1.21"},{"v":0.9854534555089425,"d":"0.99"},1,0.8348103197672927,0.6520963023009508,0.9686003825165839,24472.024740000004,22255.399415666663,29570.160483333337,24116.041343333334,12112.720651795109,12286.970356877853,13498.275332825844,8143.015341262067,0.4949619322669542,0.5520894110859432,0.4564829920498366,0.3376597023256112,0,0.01650531339886135,0.07901883249718705,0.0005948746257755716,"pos3398",427]
[177.06367266706013,19.059824633333335,"C6H11NO5",1,"4-Hydroxy-4-methylglutamate",7,"Carbohydrate Metabolism","C5-Branched dibasic acid metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0393892304139554,"d":"1.04"},{"v":0.9238262894426116,"d":"0.92"},{"v":0.9842557248288183,"d":"0.98"},1,0.9349942330078094,0.8487543319237087,0.9630106264791773,27012.071290000004,28076.055990000004,24954.461590000003,26586.785806666667,13870.448206915316,16035.19263638855,10579.223359735552,3148.8646336870524,0.5134907300518721,0.5711340881390139,0.4239411586413454,0.11843720623413873,0,0.0025184010967740375,0.013912679213493132,0.0008940363643483006,"pos3373",241]
[770.5105139193731,4.203462953333333,"C42H75O10P",13,"[PG (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)",5,"Lipids: Glycerophospholipids","Glycerophosphoglycerols","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.2549271761406182,"d":"1.25"},{"v":1.1085052154441537,"d":"1.11"},{"v":0.9834035477854656,"d":"0.98"},1,0.5174895025501991,0.7332681005761617,0.9587334513578516,9629.856445666666,12084.768556,10674.746094,9470.034993333333,2921.2955601953113,5077.398364596711,3961.385425887882,4054.563083129417,0.30335816288412726,0.4201485813376061,0.37109879626218695,0.42814657875960627,0,0.17563104485424624,0.045066042288153495,0.0010228020994782897,1792,458]
[275.11170651401574,18.65256495,"C10H17N3O6",7,"Gamma-Glutamylglutamine",5,"Peptide",0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9340108271501344,"d":"0.93"},{"v":1.1103597494038318,"d":"1.11"},{"v":0.9831499986860219,"d":"0.98"},1,0.8087333676645111,0.5881122538645488,0.9182034796551801,6934.578450333333,6476.971354333334,7699.876790333333,6817.730794333333,1643.254515917403,2547.754024173696,1542.0179135257436,740.3329080921914,0.23696530765160131,0.39335576534071814,0.2002652711874093,0.10858934305642151,0,0.022782787502553466,0.11533467496369304,0.00420313577812742,"pos1647",25]
[569.348603146178,9.43978232,"C30H52NO7P",2,"LysoPC(22:5(4Z,7Z,10Z,13Z,16Z))",5,"Lipids: Glycerophospholipids","Glycerophosphocholines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.023766268582074,"d":"1.02"},{"v":0.8388358628586193,"d":"0.84"},{"v":0.9801861493370407,"d":"0.98"},1,0.9385754354878639,0.6020634202613362,0.9368279558069642,16288.239583333334,16675.350260000003,13663.159505333335,15965.506836666666,6144.321772808403,5379.711403807716,5159.6079648965615,1478.2934345995354,0.3772244226500374,0.3226145969906431,0.37762919790861976,0.09259295365459119,0,0.0022468994221543233,0.10704662214248457,0.002607950259695962,"pos1875",237]
[156.01878466707464,14.040704685,"C3H9O5P",2,"Propane-1,2-diol 1-phosphate",5,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9036439940057636,"d":"0.90"},{"v":1.3996317031405818,"d":"1.40"},{"v":0.9782583905203336,"d":"0.98"},1,0.8683035241365338,0.359250543718162,0.8767656030062279,18000.94271,16266.443766333332,25194.690103333338,17609.573243333332,3290.4269339486755,15803.59749924485,10526.780897334942,2410.655290042747,0.1827919230097186,0.971545946136891,0.4178174390778561,0.136894588910914,0,0.011545320515738467,0.4254356356793103,0.009205944810411376,913,428]
[331.554515242478,19.9381299,"C21H28N7O14P2",1,"NAD+",8,"Energy Metabolism","Oxidative phosphorylation__Glutamate metabolism__Nicotinate and nicotinamide metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9627159757299278,"d":"0.96"},{"v":1.070657753908074,"d":"1.07"},{"v":0.9773462349132814,"d":"0.98"},1,0.7747317999926346,0.5332307581586267,0.8111030557752636,72863.22135333333,70146.58724000001,78011.57291666667,71212.59505333334,3842.6465127304973,14117.457961357022,11725.496567028727,10098.508907436955,0.05273780710430675,0.20125651891025656,0.15030457826499805,0.14180790490606143,0,0.0344754091788955,0.17408844922509256,0.02333760055406446,"pos3129",27]
[122.08446991784751,14.055533321666667,"C7H10N2",2,"2,4-Diaminotoluene",7,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9441111065954952,"d":"0.94"},{"v":0.9870891150557878,"d":"0.99"},{"v":0.9754202446983876,"d":"0.98"},1,0.3766617899038278,0.8059170420366322,0.7070789217584252,17523.140949999997,16543.791993333336,17296.901693333333,17092.426433333334,1367.1180104816829,988.0611088524155,410.7271589709079,1241.4913736670512,0.07801786302938361,0.059723980406098866,0.02374570696260664,0.07263400421872916,0,0.3370935687485432,0.025118510532825985,0.05439823935713672,"pos3569",14]
[567.3325331922307,9.477103621666666,"C30H50NO7P",2,"[PC (22:6)] 1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine",7,"Lipids: Glycerophospholipids","Glycerophosphocholines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9522219281804531,"d":"0.95"},{"v":0.8243692492175559,"d":"0.82"},{"v":0.9748159342176961,"d":"0.97"},1,0.9054538700032928,0.6573725078836541,0.948460028228074,22457.531250999997,21384.55371,18513.298176666667,21891.959306666668,11933.531134237184,8394.729305199806,7465.197347547838,7465.500940652253,0.5313821452972843,0.392560416225764,0.4032343279036384,0.3410156594973578,0,0.005408104626487484,0.07851572188552061,0.0016143483983028922,"pos3238",235]
[571.3641954535867,9.35787314,"C30H54NO7P",1,"LysoPC(22:4(7Z,10Z,13Z,16Z))",5,"Lipids: Glycerophospholipids","Glycerophosphocholines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0123375526186786,"d":"1.01"},{"v":0.7640985624916594,"d":"0.76"},{"v":0.9737594133425735,"d":"0.97"},1,0.9377359420995585,0.2195428849578864,0.8682847235502267,16602.90332,16807.742513333335,12686.254560000001,16167.233396666668,3397.3491502656198,2548.7764111333886,3191.5965054801245,2550.5992683729337,0.2046237989095042,0.15164299483476035,0.251579100071292,0.15776349643710913,0,0.002326118814435303,0.7059990445797577,0.010517128895626485,"pos1877",236]
[125.99866530988704,9.556875813333333,"C2H6O4S",1,"2-Hydroxyethanesulfonate",5,"Amino Acid Metabolism","Taurine and hypotaurine metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9205393082535825,"d":"0.92"},{"v":1.06213582794419,"d":"1.06"},{"v":0.9702855715761336,"d":"0.97"},1,0.6555778218115056,0.7098636288255047,0.815797522290629,1088624.4791666667,1002121.625,1156267.0625,1056276.625,202582.1878114025,235822.33865149118,211884.50600197085,79410.05005576671,0.18609005372217746,0.2353230713402589,0.1832487604929686,0.07517921742873626,0,0.07741966636868759,0.05324420882904263,0.022101016869593867,870,431]
[179.05821084670882,6.530401921666667,"C9H9NO3",6,"N-Acetylanthranilate",7,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8502668403455282,"d":"0.85"},{"v":0.9449081227610252,"d":"0.94"},{"v":0.9701582744514569,"d":"0.97"},1,0.6672443130552452,0.871211440867729,0.922896617060632,5665.240315666666,4816.965982999999,5353.131591666667,5496.179768999999,2132.8420404064977,2344.1908548603897,2287.717278547265,1873.986590850965,0.37647865254865404,0.48665298097048865,0.4273605532336628,0.3409616623933549,0,0.07163995667139711,0.009957598513277448,0.0035457179655576454,"pos3951",11]
[152.0333184995935,8.978709598333333,"C5H4N4O2",3,"Xanthine",10,"Nucleotide Metabolism","Purine metabolism__Caffeine metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.3037547575937856,"d":"1.30"},{"v":1.600487076154648,"d":"1.60"},{"v":0.9690201668893716,"d":"0.97"},1,0.6892489474944483,0.25208544735435895,0.9577809607160088,84001.4707,109517.31706999999,134443.26823333334,81399.11915666667,53615.135165422,85954.8246362151,33633.899370388695,59333.67735442146,0.6382642436928428,0.7848514457423706,0.2501716881206376,0.7289228430128777,0,0.06343858303400036,0.6351692607193185,0.00105897756968948,1748,110]
[325.29809011122086,5.168247623333333,"C20H39NO2",1,"[FA (18:0)] N-(9Z-octadecenoyl)-ethanolamine",7,"Lipids: Fatty Acyls","Fatty amides","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9186128870801532,"d":"0.92"},{"v":1.1479083522969782,"d":"1.15"},{"v":0.9681462027587956,"d":"0.97"},1,0.5464175275143173,0.4270256609144767,0.891044584828727,3426.20931,3147.360026,3932.974283666667,3317.0715333333333,631.559526066627,330.9844105854567,762.4761599452505,1107.4657736896231,0.18433185743302616,0.10516255142444156,0.19386756814346692,0.3338685230513338,0,0.15293893134561076,0.2619883275404103,0.0073283107450293995,"pos4032",26]
[730.5989564070608,8.4671009,"C41H83N2O6P",3,"SM(d18:0/18:1(9Z))",7,"Lipids: Sphingolipids","Ceramide phosphocholines (sphingomyelins)","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8806821661471151,"d":"0.88"},{"v":0.962694588078373,"d":"0.96"},{"v":0.9677932790141437,"d":"0.97"},1,0.5914137032379686,0.8719770226666295,0.9274458792143458,460276.43753333326,405357.25003333326,443105.6354333333,445452.4427333333,25894.420913394904,149446.8185026195,161800.2926751912,248843.28219835373,0.05625841081973619,0.3686792785631199,0.365150609102408,0.5586304133196142,0,0.13110775307298836,0.010980932172079162,0.003510761043480833,"pos2047",12]
[881.6136923005646,7.943064795,"C49H88NO10P",1,"[PG (21:0/22:6)] 1-heneicosanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexenoyl)-sn-glycero-3-phospho-(1'-rac-glycerol) (ammonium salt)",5,"Lipids: Glycerophospholipids","Glycerophosphoglycerols","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.015232362359352,"d":"1.02"},{"v":0.9424142675547333,"d":"0.94"},{"v":0.9669591960354094,"d":"0.97"},1,0.8916274746812629,0.5700319651480372,0.7955189652362307,19695.679036666665,19995.690756666663,18561.48893333333,19044.917966666664,2873.5755879108488,2101.7339488378007,815.7409925942624,2881.440870630252,0.14589878229439193,0.10510934452899919,0.04394803647078807,0.15129710065821703,0,0.00710130213143732,0.1441674244596291,0.025572852495674394,1342,200]
[428.365235999214,5.105600908333333,"C29H48O2",12,"(24R,24'R)-Fucosterol epoxide",5,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.026951884204081,"d":"1.03"},{"v":0.8629681373011574,"d":"0.86"},{"v":0.9663963792548258,"d":"0.97"},1,0.9485577061866649,0.7192229874667182,0.9188355871598418,15375.424152,15789.820803333334,13268.501140666667,14858.75423,7564.92327954073,7213.353804793606,5577.356794384673,2330.6224408327735,0.4920139571275959,0.4568356977978382,0.42034565436261795,0.15685180633294407,0,0.0015716981521362292,0.05025330764312551,0.004260267836558531,"pos612",238]
[795.6136208164924,7.474296258333334,"C46H86NO7P",12,"PC(20:2(11Z,14Z)/P-18:1(11Z))",5,"Lipids: Glycerophospholipids","Glycerophosphocholines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8764360291066086,"d":"0.88"},{"v":0.8312559059589854,"d":"0.83"},{"v":0.9646959049552537,"d":"0.96"},1,0.7211685935481094,0.6421032261723321,0.9279447181904078,122322.1823,107207.56772666668,101681.03646666666,118003.70835000002,63012.646158886804,13966.324652557123,27432.880238577527,44564.67580844861,0.5151367068022527,0.13027368262066408,0.26979347567499123,0.3776548756948332,0,0.0548417353766692,0.090205967522464,0.003130847300168891,"pos473",234]
[165.0648644978463,15.404238891666667,"C6H7N5O",5,"7,8-dihydropterin",5,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0570152533345565,"d":"1.06"},{"v":1.3210416382285062,"d":"1.32"},{"v":0.9638860259995008,"d":"0.96"},1,0.7961618276202017,0.3356282355710316,0.8251178075145397,3331.8249513333335,3521.789795,4401.4794919999995,3211.499511666667,689.21267628827,962.3449639169179,1449.48098229951,548.2945087139485,0.20685740888411921,0.27325451544075413,0.3293167638140867,0.17072850446407228,0,0.025755532569077547,0.4441602236937144,0.018666124892027097,"pos349",106]
[509.3850976138415,9.963729631666666,"C26H56NO6P",8,"LysoPC(O-18:0)",5,"Lipids: Glycerophospholipids","Glycerophosphocholines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8310341416944793,"d":"0.83"},{"v":0.912243696825491,"d":"0.91"},{"v":0.9595092470437456,"d":"0.96"},1,0.7719713785549287,0.8773474214381789,0.9410410193974371,7234.1298843333325,6011.8089193333335,6599.2893890000005,6941.214518333334,5613.546669438136,3770.257752490057,3478.988332965735,2893.285900957436,0.7759809070604566,0.6271419805718229,0.5271762045720669,0.41682703989562725,0,0.03267384081079164,0.009240398860110209,0.002151277265258037,"pos3576",10]
[183.0660763417352,23.01395365,"C5H14NO4P",1,"Choline phosphate",8,"Lipid Metabolism","Glycerophospholipid metabolism__Glycine, serine and threonine metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0555802303460005,"d":"1.06"},{"v":1.1336886304645237,"d":"1.13"},{"v":0.9569108182966413,"d":"0.96"},1,0.8898563564499953,0.7518224660825696,0.915389064711106,50251.61067666666,53044.60677333333,56969.67968666667,48086.30989333333,28491.477033298288,14866.847479855503,18482.446527157834,15832.526912403018,0.5669763943810808,0.280270669992588,0.3244260215049711,0.32925227466036094,0,0.007553177995395046,0.03913110557139094,0.00441300931295868,"pos2935",111]
[465.3219340364862,7.389237071666667,"C23H48NO6P",3,"[PC (15:1)] 1-(1Z-pentadecenyl)-sn-glycero-3-phosphocholine",5,"Lipids: Glycerophospholipids","Glycerophosphocholines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9024838966565101,"d":"0.90"},{"v":0.9957839214712148,"d":"1.00"},{"v":0.9553501098212673,"d":"0.96"},1,0.7375213901898219,0.9822154591356047,0.8499068950341963,73527.73307,66357.59505333334,73217.73437333333,70244.72786333333,20175.01783320902,27781.552413387846,8834.283847457546,19666.20663224932,0.2743865068436418,0.4186642447041531,0.12065770571938218,0.2799670129053881,0,0.04361119197816258,0.0001981116539310116,0.013578036042919222,"pos2851",16]
[260.0381501681197,5.93075615,"C26H20N2O6S2 ",1,"Bathocuproine disulfonic acid",8,"Medium Component",0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.848248597862798,"d":"0.85"},{"v":1.064440400063693,"d":"1.06"},{"v":0.9551298924557512,"d":"0.96"},1,0.5336184647054422,0.7519279388582638,0.8046909887141149,776511.7708333334,658675.0208333334,826550.5,741669.6041666666,198551.68442072213,224341.32217509745,160288.76052889868,102675.0916589092,0.25569694095897777,0.340594853424483,0.19392494533473598,0.13843777752530928,0,0.15470998482796267,0.038452960000572266,0.024296565477602144,1011,18]
[113.0477176959248,9.471852518333332,"C5H7NO2",6,"1-Pyrroline-2-carboxylate",6,"Amino Acid Metabolism","Arginine and proline metabolism__D-Arginine and D-ornithine metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.1306932340915365,"d":"1.13"},{"v":1.1424150566543732,"d":"1.14"},{"v":0.9549115428141453,"d":"0.95"},1,0.7540859235548083,0.6566982728239461,0.9018315363878612,283647.40626666666,320718.2031333333,324043.0677,270858.1823333333,97866.32930430237,161235.7309299922,108132.09866647676,136036.22488025983,0.3450281128687455,0.502733332111371,0.3336966886345668,0.5022415188212628,0,0.038629726053800974,0.07671749603050486,0.005824175828097245,1071,455]
[757.5621257219719,6.129658338333333,"C42H80NO8P",34,"[PE methyl(18:1/18:1)] 1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-N-methylethanolamine",5,"Lipids: Glycerophospholipids","Glycerophosphoethanolamines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.1987248150159,"d":"1.20"},{"v":1.091068803226557,"d":"1.09"},{"v":0.953345623206391,"d":"0.95"},1,0.2560004490493578,0.6689491160250807,0.8631475102409085,1678776.0416666667,2012390.5,1831660.1666666667,1600453.7916666667,255070.06849412795,346264.46113592136,498852.7854164542,666127.284198764,0.15193811572441654,0.1720662372118738,0.27235007590097227,0.41621150680337865,0,0.6017447934479219,0.07445826892350957,0.012056879011865963,"pos1050",457]
[545.3483146555357,9.683370845,"C28H52NO7P",2,"LysoPC(20:3(5Z,8Z,11Z))",5,"Lipids: Glycerophospholipids","Glycerophosphocholines","1c'5c",{"v":1,"d":"1.00"},{"v":0.9603537587246768,"d":"0.96"},{"v":1.0248307375586398,"d":"1.02"},{"v":0.9518672926602147,"d":"0.95"},1,0.9283041174238544,0.9612440192405444,0.8966989283078742,2861.849304,2748.387736,2932.911133,2724.1007489999997,1187.8707705087131,1343.3667716860946,1388.3920804048948,190.6680084997963,0.4150710412488977,0.4887835708513344,0.4733836169746964,0.06999300909475882,0,0.004003371740882737,0.001512513738131396,0.013109561298099301,"pos373",432]
[117.07900657551109,15.518337915,"C5H11NO2",16,"L-Valine",10,"Amino Acid Metabolism","Valine, leucine and isoleucine degradation__Valine, leucine and isoleucine biosynthesis__Penicillin and cephalosporin biosynthesis__Propanoate metabolism__Pantothenate and CoA biosynthesis","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9332767619283098,"d":"0.93"},{"v":1.118249087476289,"d":"1.12"},{"v":0.9471186202635585,"d":"0.95"},1,0.7285040362850304,0.4616510680273018,0.6689374837722187,11297423.333333334,10543622.666666666,12633333.333333334,10700000,2055785.2313978092,2812475.4240955324,1965536.3983740783,519615.2422706632,0.18196938989903677,0.26674659298905734,0.15558335607182677,0.04856217217482834,0,0.04681960780225278,0.2206114716790043,0.07938046318777327,"pos307",28]
[413.9662583413439,15.094683273333334,"C19H24MoN8O15P2S2",1,"molybdopterin cytosine dinucleotide",7,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.2215623959605584,"d":"1.22"},{"v":1.0257992087189223,"d":"1.03"},{"v":0.946574789181552,"d":"0.95"},1,0.3556663822566678,0.8050556740978324,0.5982416660163117,7249.047688666666,8855.164063,7436.067382999999,6861.765787666666,1076.3467990779905,2288.618295231381,528.3714708151048,168.73797859906375,0.14848113094369303,0.2584501290940544,0.07105522900761278,0.02459104315427864,0,0.4032974324830027,0.024328019903089425,0.12635881260154375,2590,460]
[338.19937511568037,12.258958823333334,"C21H26N2O2",4,"1-Acetylaspidoalbidine",5,0,0,"0c'1c'2c",{"v":1,"d":"1.00"},{"v":0.7932623194301658,"d":"0.79"},{"v":0.8620734465683195,"d":"0.86"},{"v":0.9463321800497222,"d":"0.95"},1,0.7345161957787953,0.8304762516765402,0.9226625767624043,3247.0255532666665,2575.7430216333332,2799.1745097999997,3072.7647705,2584.119254290369,1842.4627350919873,2193.010641976768,950.0809967805465,0.795841982731124,0.7153131036820757,0.7834490612496533,0.309194184306516,0,0.04473838068674992,0.017460704791745413,0.004006004428539675,"pos4005",9]
[860.5428122018524,4.371149076666667,"C45H81O13P",12,"PI(16:0/20:3(5Z,8Z,11Z))",5,"Lipids: Glycerophospholipids","Glycerophosphoinositols","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.085908572115389,"d":"1.09"},{"v":0.9264329841417616,"d":"0.93"},{"v":0.9461849386202738,"d":"0.95"},1,0.8462839611286982,0.8428633292347016,0.9013935715203355,56138.5638,60961.34765666667,52008.61718666667,53117.463543333324,23312.246677308427,32661.805202794825,24504.776844003078,31806.28783484156,0.41526261270881365,0.5357789231751501,0.4711676289344857,0.5987915407311182,0,0.014444453400983338,0.014910209864307357,0.00586910302778541,1148,143]
[700.5039104875059,4.731377061666667,"C39H73O8P",9,"[GP (18:0/18:2)] 1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate",5,"Lipids: Glycerophospholipids","Glycerophosphates","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9886999689030189,"d":"0.99"},{"v":0.8098688422094489,"d":"0.81"},{"v":0.9451616810181084,"d":"0.95"},1,0.9707557396605331,0.402804268188925,0.8197466157034634,10880.647785666666,10757.696127333335,8811.897624666666,10283.971351666665,3205.673769908397,4382.1516542264035,1915.5247356899456,2778.686430025802,0.29462159175222147,0.4073503845393215,0.21737936790458406,0.2701958547925628,0,0.0005127990746084271,0.30688773314570555,0.019781853171750536,"pos3287",240]
[427.0190772017482,27.325722366666664,"C10H14N5O10PS",1,"Adenylyl sulfate",6,"Nucleotide Metabolism","Purine metabolism__Sulfur metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9290779230286661,"d":"0.93"},{"v":1.0984673642808567,"d":"1.10"},{"v":0.9438473385632499,"d":"0.94"},1,0.766635835775904,0.583320718837417,0.7102545414606739,10344.103843666666,9610.478514666667,11362.660485,9763.254882666666,2346.1151170929816,3209.3073512086007,1775.5672814967716,198.91881695324142,0.22680699580654598,0.3339383513849844,0.15626334024859068,0.020374231682345482,0,0.034055251490077404,0.11984176705400798,0.06085789600681948,1551,29]
[131.0695239613533,17.7621113,"C4H9N3O2",2,"Creatine",8,"Amino Acid Metabolism","Glycine, serine and threonine metabolism__Arginine and proline metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9833526988198269,"d":"0.98"},{"v":1.1082103282603482,"d":"1.11"},{"v":0.9437667802445272,"d":"0.94"},1,0.9626874113959631,0.7762825105268799,0.8556761322885317,941699.8125,926023.0521,1043601.4583333334,888745,377018.843542869,394158.55957011227,440298.58811266377,281535.9046002656,0.4003599008286614,0.4256465955963563,0.42190300195233094,0.3167791713036536,0,0.0008260751761669541,0.030904042550831987,0.01266549369167122,"pos1629",104]
[172.0734834439458,5.735742066666666,"C8H12O4",4,"[FA dioxo(8:0)] 4,7-dioxo-octanoic acid",7,"Lipids: Fatty Acyls","Fatty Acids and Conjugates","0c'1c'2c",{"v":1,"d":"1.00"},{"v":1.0393527588831977,"d":"1.04"},{"v":2.138303693548347,"d":"2.14"},{"v":0.9428595991906494,"d":"0.94"},1,0.8491996864696273,0.28478547025422124,0.8897808338189469,33501.24804666667,34819.614583333336,71635.84243666667,31586.973305666663,8243.226428176398,7665.793544897021,45836.17562450135,20148.20519720803,0.24605729364750006,0.2201573347846966,0.6398497465151634,0.6378643816941292,0,0.013716513098444148,0.6704981397335157,0.007732518257971773,1882,429]
[701.5364526328509,5.855171288333334,"C39H76NO7P",11,"PE(16:0/P-18:1(11Z))",5,"Lipids: Glycerophospholipids","Glycerophosphoethanolamines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.076645334389916,"d":"1.08"},{"v":0.9291970541789112,"d":"0.93"},{"v":0.9417794355022215,"d":"0.94"},1,0.846091980245156,0.8227581173776519,0.8378001234864167,82556.22524666667,88883.77473666666,76711.00130333332,77749.75520999999,32651.264794710183,41432.26030546759,26787.772818561905,18383.105449471914,0.3955033638850697,0.4661397474197932,0.34920379558906756,0.23643939971025815,0,0.014387949138983773,0.019155035644318662,0.01645401414042332,"pos871",144]
[746.510796315416,4.228098128333333,"C40H75O10P",9,"1-18:1-2-trans-16:1-phosphatidylglycerol",5,"Lipids: Glycerophospholipids","phospholipid desaturation","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.1077211422903015,"d":"1.11"},{"v":1.0199582931550557,"d":"1.02"},{"v":0.9414008444194712,"d":"0.94"},1,0.6896219138606162,0.9380352873537945,0.8157966238814753,7531.085774666666,8342.342937,7681.3933923333325,7089.770507666667,2014.7537474037533,2559.9904307632614,2409.1403401655334,2315.0194931839883,0.26752500339075325,0.3068670815975665,0.31363324557365535,0.3265295386755601,0,0.062013718926957645,0.002290575391142737,0.020678258115149926,1793,189]
[537.4161140347711,9.767415873333334,"C28H60NO6P",7,"[PC (10:2/10:2)] 1-decyl-2-decyl-sn-glycero-3-phosphocholine",5,"Lipids: Glycerophospholipids","Glycerophosphocholines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.894131848054975,"d":"0.89"},{"v":0.8703270069572674,"d":"0.87"},{"v":0.9352638438288694,"d":"0.94"},1,0.8491157193938128,0.8255330047546823,0.8961681950504079,5791.648111999999,5178.497029666666,5040.627766666667,5416.719075333333,4187.541184328353,3092.180879204363,3596.873792013068,1729.1286153496553,0.723031010059465,0.5971193690929669,0.7135765540552216,0.31922065576997793,0,0.013874343567526162,0.018509221853139718,0.006848678807102311,"pos3456",220]
[121.01970716157756,16.702864866666665,"C3H7NO2S",2,"L-Cysteine",10,"Amino Acid Metabolism","Glycine, serine and threonine metabolism__Methionine metabolism__Cysteine metabolism__Penicillin and cephalosporin biosynthesis__Taurine and hypotaurine metabolism__Glutathione metabolism__Thiamine metabolism__Pantothenate and CoA biosynthesis","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.3149640474392101,"d":"1.31"},{"v":0.8552012656090797,"d":"0.86"},{"v":0.934662088320879,"d":"0.93"},1,0.5156388184153058,0.7426129962964978,0.8916547058117672,116341.875,152985.38283666666,99495.71874333335,108740.33984666667,66343.55502718053,59331.94733807458,48864.63227399433,61870.14722855233,0.5702465688057763,0.3878275573648742,0.49112296379353987,0.5689714352170925,0,0.16950132603988002,0.04180053056785782,0.007021588473640294,"pos2701",142]
[715.5516474425102,5.9246315,"C40H78NO7P",12,"PC(14:0/P-18:1(11Z))",5,"Lipids: Glycerophospholipids","Glycerophosphocholines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9537036243879236,"d":"0.95"},{"v":0.8494520990563248,"d":"0.85"},{"v":0.9338416843178822,"d":"0.93"},1,0.8959612695760764,0.6470551799606925,0.8412075644125521,53285.21028666666,50818.29817666666,45263.233726666665,49759.95052333333,22829.143272877864,20459.623250464178,15970.630823612297,16917.572146023067,0.4284330145280539,0.40260347127992296,0.35283892706506426,0.3399837011109992,0,0.006475713717917606,0.08290331344695902,0.01539244010694538,"pos883",212]
[147.03535630091537,12.656955635000001,"C5H9NO2S",1,"Thiomorpholine 3-carboxylate",7,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0102991915092732,"d":"1.01"},{"v":1.039390220009769,"d":"1.04"},{"v":0.93131728798367,"d":"0.93"},1,0.9620265335560814,0.890294216296003,0.7464769957633646,15965.52181,16129.953776666667,16594.407226666666,14868.966473333334,4270.380046450455,3643.661394043278,5999.665491260082,3408.7517864385404,0.26747513155352703,0.22589410016252745,0.3615474424189625,0.22925277238010777,0,0.0008580069930495852,0.007292666811121175,0.040274795686909094,"pos3386",98]
[335.132635648341,20.465657333333336,"C12H21N3O8",3,"Thr-Thr-Asp",5,"Peptide(tri-)","Acidic peptide","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9694932983004001,"d":"0.97"},{"v":0.9204576509226017,"d":"0.92"},{"v":0.9286217727383059,"d":"0.93"},1,0.8333506442291418,0.5605108062034966,0.7493786431013378,12108.763673333333,11739.365232000002,11145.604166333333,11244.461588,2197.572392060117,1803.1887608849372,1364.131956212489,3702.811854466125,0.18148610802436807,0.15360189629075313,0.12239192562867227,0.32930094744756266,0,0.01688631941490488,0.13866236465286524,0.040291933759980816,"pos1688",62]
[432.3238971559766,5.05920478,"C27H44O4",34,"[ST (2:0)] (7E)-(1S,3R,6R)-6,19-epidioxy-9,10-seco-5(10),7-cholestadiene-1,3-diol",5,"Lipids: Sterol lipids","Secosteroids","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.1770279014918272,"d":"1.18"},{"v":1.5322268655849067,"d":"1.53"},{"v":0.9262903189000284,"d":"0.93"},1,0.7688122960672391,0.5463557910646824,0.8802775745096306,39215.9043,46158.213543333324,60087.66212666667,36325.3125,23181.31164409234,30178.764836435876,47752.53261848673,20845.06344661477,0.5911201605031543,0.6538113700631861,0.7947144376797836,0.5738440225838325,0,0.03328128169797443,0.15460614717220297,0.008597188971012287,"pos1727",109]
[493.3531315252586,7.357534281666667,"C25H52NO6P",1,"[PC (17:1)] 1-(1Z-heptadecenyl)-sn-glycero-3-phosphocholine",5,"Lipids: Glycerophospholipids","Glycerophosphocholines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9313236610287625,"d":"0.93"},{"v":0.859194350190241,"d":"0.86"},{"v":0.92602809112312,"d":"0.93"},1,0.6560356454341094,0.28499400216141724,0.7504581355664127,31060.01172,28926.92382666667,26686.586586666668,28762.443363333336,4877.350760349489,5918.753035126848,3599.115343238361,10267.224774236725,0.15702990727491875,0.20461052376646308,0.13486608081366896,0.35696636215981187,0,0.07735548152407318,0.5205691800359078,0.04085633388868119,"pos2721",214]
[807.5034673843348,5.269397061666667,"C44H74NO10P",6,"PS(20:3(8Z,11Z,14Z)/18:3(9Z,12Z,15Z))",5,"Lipids: Glycerophospholipids","Glycerophosphoserines","0c'1c'2c",{"v":1,"d":"1.00"},{"v":1.0873129966527855,"d":"1.09"},{"v":0.8825981418006357,"d":"0.88"},{"v":0.9259026062607771,"d":"0.93"},1,0.9068301177551116,0.8496410615473344,0.8957837162022266,9896.459310666667,10760.548829333333,8734.596598,9163.157468500001,7741.670110329461,9153.708235789312,6208.58215442153,3571.0021437820683,0.7822666538915876,0.850672988986978,0.7108035368047949,0.38971306081533896,0,0.005195037547664372,0.01370761240355279,0.007398057383239447,3038,196]
[146.06920499778195,18.966963033333332,"C5H10N2O3",6,"L-Glutamine",10,"Amino Acid Metabolism","Glutamate metabolism__Purine metabolism__Pyrimidine metabolism__D-Glutamine and D-glutamate metabolism__Nitrogen metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8760203779794782,"d":"0.88"},{"v":1.1005198956916762,"d":"1.10"},{"v":0.9258341979628387,"d":"0.93"},1,0.716495913309247,0.7682100057202124,0.782717202736605,17173701.333333332,15044512.333333334,18900000,15900000,6770804.594699607,6604628.978485947,6634003.316248794,2424871.130596428,0.39425424160357325,0.4390058535730944,0.35100546646819014,0.1525076182765049,0,0.05067288785787006,0.033166179471790486,0.03136496637453966,"pos136",35]
[535.4005406107636,9.429404703333335,"C28H58NO6P",1,"[PC (18:2)] 1-octadecyl-2-(1E-ethenyl)-sn-glycero-3-phosphocholine",5,"Lipids: Glycerophospholipids","Glycerophosphocholines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8053347844345514,"d":"0.81"},{"v":0.8337041716207898,"d":"0.83"},{"v":0.9249182272570821,"d":"0.92"},1,0.5923841472029784,0.6216441370927206,0.8072796174684185,6191.360433000001,4986.117919666666,5161.763021,5726.502116000001,2879.747311438671,2101.9903123796826,1519.9010884869588,461.7835116969628,0.4651235124496379,0.42156851206603746,0.2944538682429681,0.080639717290373,0,0.1142769519049181,0.0999779724711706,0.025404239820525056,"pos1144",233]
[334.21421652155897,5.120737521666666,"C20H30O4",32,"Prostaglandin A2",6,"Lipids: Fatty Acyls","Arachidonic acid metabolism","1c",{"v":1,"d":"1.00"},{"v":0.9385024934700176,"d":"0.94"},{"v":1.0742239924201495,"d":"1.07"},{"v":0.9235543806247064,"d":"0.92"},1,0.8737888803072862,0.6801983281296098,0.35351143572098376,7768.865722500001,7291.099852,8345.501953,7174.9699705,513.9678831677205,4575.7651594644285,1478.721864674273,474.6885851338473,0.06615739047711679,0.6275822924314037,0.1771878879187979,0.06615896471839419,0,0.010766082929251857,0.1356748303777514,0.7205674309366388,"pos2157",31]
[167.058236915058,17.38632405,"C8H9NO3",9,"Pyridoxal",8,"Metabolism of Cofactors and Vitamins","Vitamin B6 metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0329732773964129,"d":"1.03"},{"v":0.9806428493403203,"d":"0.98"},{"v":0.922816414452172,"d":"0.92"},1,0.958206981837592,0.9732950007441589,0.8858295105830737,51827.28255333333,53536.197917666665,50824.05403666667,47827.067056666674,35725.49501683523,39224.25071732979,33202.81460686483,27546.490274656993,0.6893183137678807,0.7326678442434926,0.6532893771699299,0.5759602662237105,0,0.0010374935707031974,0.00042310986007807106,0.007862790926888229,"pos1993",170]
[912.5735573321862,4.366706508333333,"C49H85O13P",10,"PI(18:0/22:5(4Z,7Z,10Z,13Z,16Z))",5,"Lipids: Glycerophospholipids","Glycerophosphoinositols","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0308514972642702,"d":"1.03"},{"v":0.8559800999971046,"d":"0.86"},{"v":0.9146296697706259,"d":"0.91"},1,0.8839420831653382,0.5095815755421688,0.6897421618118807,331709.15106666664,341942.8750333333,283936.4323,303391.0313,99001.18608678566,51716.67198009946,49098.62266054686,51272.26185719843,0.2984578078971613,0.15124360165439332,0.17292117909219382,0.16899728919969043,0,0.00839454743037945,0.186885813462497,0.06451414050430179,1142,199]
[676.5526963489762,6.11153644,"C37H77N2O6P",1,"SM(d18:0/14:0)",5,"Lipids: Sphingolipids","Ceramide phosphocholines (sphingomyelins)","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.1123550504631667,"d":"1.11"},{"v":0.9935434435076265,"d":"0.99"},{"v":0.9075598909727376,"d":"0.91"},1,0.4987788123081297,0.9737657439699985,0.6066954172128363,28023.838539999997,31172.458333333332,27842.90104333333,25433.31185,6090.198652486573,3865.591091948691,6563.983891204437,5231.265803625477,0.21732207184228852,0.12400661669391462,0.23575071724704882,0.20568559197002403,0,0.1905280640148593,0.0004083293338829188,0.10411380874831058,"pos853",190]
[113.05897070973695,18.598841933333333,"C4H7N3O",1,"Creatinine",10,"Amino Acid Metabolism","Arginine and proline metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.982440375980764,"d":"0.98"},{"v":1.2410667480219788,"d":"1.24"},{"v":0.9073454642067986,"d":"0.91"},1,0.9765351358180346,0.7040333969240633,0.8426141836557602,790720.5312666666,776835.7760333334,981336.9583333334,717456.6875,553719.7799102878,532828.9465766343,589248.3666564169,137659.38386093648,0.7002724199196854,0.6858965086512326,0.6004546773181504,0.19187135092518945,0,0.00032647318963736666,0.05557288692999651,0.01648747293657599,"pos1635",105]
[245.16264507931828,12.893111164999999,"C12H23NO4",4,"2-Methylbutyroylcarnitine",7,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.889422612247655,"d":"0.89"},{"v":1.0481954623364849,"d":"1.05"},{"v":0.9064007490132531,"d":"0.91"},1,0.818506552520536,0.9195374820613067,0.8189068755181232,10461.610351333333,9304.792807,10965.812499,9482.411458333334,6291.313585397085,5195.162437437243,5100.792684564302,2233.937440117087,0.6013714307946154,0.5583318774738241,0.46515410372277083,0.23558748214346448,0,0.020102448677858424,0.0038753779682244214,0.021512379210215433,"pos3686",38]
[743.5461149456083,5.920968439999999,"C41H78NO8P",18,"[PE (18:0/18:2)] 1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine",5,"Lipids: Glycerophospholipids","Glycerophosphoethanolamines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0513831078771922,"d":"1.05"},{"v":0.971514283738888,"d":"0.97"},{"v":0.906290035228454,"d":"0.91"},1,0.6350826261184044,0.8152024016075251,0.6511997690269633,203138.35936666667,213576.23959999997,197351.8177,184102.2708666667,28425.588569562446,20367.49287810102,28365.233851416444,59128.90936219274,0.13993215588718028,0.09536403916581095,0.14372927587895454,0.3211742532226339,0,0.08909469360585301,0.02076401617253014,0.08418965864737771,"pos864",172]
[776.5557900837952,4.279286431666667,"C42H81O10P",4,"[PG (18:0/18:1)] 1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)",5,"Lipids: Glycerophospholipids","Glycerophosphoglycerols","1c'5c",{"v":1,"d":"1.00"},{"v":1.0010746202700547,"d":"1.00"},{"v":0.9067580791559054,"d":"0.91"},{"v":0.9052779253603269,"d":"0.91"},1,0.9958935889777266,0.5717491871851286,0.5652274593833746,17115.120115,17133.51237,15519.27344,15493.94043,2841.4298780001664,4513.741754138647,370.51566605026176,794.5244636395483,0.16601869334880598,0.26344520940388166,0.023874549764377483,0.05127969009750145,0,1.1891167698646226e-05,0.3101601351835487,0.30192139256434974,1461,203]
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[834.5266542997445,4.405079623333333,"C43H79O13P",9,"PI(16:0/18:2(9Z,12Z))",5,"Lipids: Glycerophospholipids","Glycerophosphoinositols","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0964054446966829,"d":"1.10"},{"v":0.9538466878963207,"d":"0.95"},{"v":0.9019572344338443,"d":"0.90"},1,0.49871400233195073,0.7446821391075076,0.6469579809133363,52441.72656333333,57497.39453333333,50021.36719,47300.19466,10076.890632420276,5425.138610332057,6232.335910508203,14713.634518033505,0.19215405923469206,0.09435451213683965,0.12459347396154613,0.311069217025364,0,0.19514878421712853,0.04172887983292876,0.08312094518170665,1150,192]
[787.536546875198,5.3451537233333335,"C42H78NO10P",8,"[PS (18:1/18:1)] 1,2-di-(9E-octadecenoyl)-sn-glycero-3-phosphoserine",5,"Lipids: Glycerophospholipids","Glycerophosphoserines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9555668025521048,"d":"0.96"},{"v":0.869313994088295,"d":"0.87"},{"v":0.9018767673440024,"d":"0.90"},1,0.6433499820472471,0.22215638880829183,0.5076896434502447,98960.06250333332,94562.95050666666,86027.36719,89249.78126666667,11269.417738501155,10232.949630257795,10642.213268756645,19586.457990392817,0.1138784420040313,0.10821309588406271,0.12370729939057948,0.21945664978013832,0,0.0834419780036087,0.6961502493897742,0.184653713108682,"pos2018",209]
[785.5208099452213,5.335940721666666,"C42H76NO10P",7,"[PS (18:1/18:2)] 1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoserine",5,"Lipids: Glycerophospholipids","Glycerophosphoserines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.07066435481495,"d":"1.07"},{"v":0.85583418424654,"d":"0.86"},{"v":0.9013497531758545,"d":"0.90"},1,0.8615481028255846,0.7211039972938629,0.8227105048955766,25201.84895666667,26982.721353333338,21568.603843333334,22715.680336666668,11802.600418796075,11658.46069065322,11420.247438929444,13564.645306674802,0.4683227980252585,0.43207134439806905,0.5294847789816188,0.5971489783988261,0,0.011523486741859105,0.048940761805749654,0.019118514355590862,"pos2023",197]
[143.09459432679623,16.886898216666665,"C7H13NO2",2,"Stachydrine",5,0,"stachydrine degradation","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9036636578337243,"d":"0.90"},{"v":1.137271723340505,"d":"1.14"},{"v":0.8993977273250084,"d":"0.90"},1,0.848052956370098,0.7706008403392466,0.7976619132097441,11080.231281333334,10012.802329333334,12601.233724333331,9965.534832666666,5799.417605399963,6921.0702312380545,6133.251215930391,3884.444489862027,0.5234022159059204,0.6912220978299158,0.4867183126749655,0.38978785936595767,0,0.01397451580109393,0.03246944481805782,0.02550273503870353,"pos2667",30]
[783.5771760371317,6.128270381666667,"C44H82NO8P",21,"PC(18:2(9Z,12Z)/18:1(9Z))",5,"Lipids: Glycerophospholipids","Glycerophosphocholines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.1259681892132587,"d":"1.13"},{"v":1.1091242022839003,"d":"1.11"},{"v":0.8991920828448956,"d":"0.90"},1,0.35491220738668516,0.5002405863461841,0.47776663721725066,1554986.1666666667,1750864.9583333333,1724672.7916666667,1398231.25,205172.51887414558,249515.21132370093,331126.48253882705,276342.81286429364,0.1319449158277478,0.1425096836487133,0.19199379971596664,0.19763741717565936,0,0.367677778768037,0.18975519928945336,0.20742759657044085,"pos821",452]
[123.00854639784089,15.028352283333334,"C3H6NO2Cl",4,"3-Chloro-D-alanine",5,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.7658288514772529,"d":"0.77"},{"v":0.9272402926940774,"d":"0.93"},{"v":0.8960484897831689,"d":"0.90"},1,0.13122182940161453,0.7011249979786873,0.49082890562773707,20141.90625,15425.25293,18676.387046666667,18048.12467666667,2848.8573455291976,3219.095511138429,5303.719398115343,3800.587792520908,0.1414393111639668,0.20868996610601634,0.2839799467029113,0.21058075897682924,0,1.2039257184013108,0.05925565445979744,0.19431882611805149,"pos2739",13]
[753.5664431071382,5.8215426416666665,"C43H80NO7P",9,"PE(20:2(11Z,14Z)/P-18:1(11Z))",5,"Lipids: Glycerophospholipids","Glycerophosphoethanolamines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9624858226217995,"d":"0.96"},{"v":0.8593795220664062,"d":"0.86"},{"v":0.8904947859587276,"d":"0.89"},1,0.9154885167610154,0.6556107343228668,0.7249441245396255,76588.92577333334,73715.75522666668,65818.95442666666,68202.03906333334,33844.63127656051,28043.47883601093,16584.02214437001,15909.653455809674,0.44189980385316363,0.38042720650125283,0.2519642295875026,0.23327240173912914,0,0.00427306126558903,0.08165659467046622,0.05029391443790582,"pos873",208]
[795.5773077809326,5.813300916666666,"C45H82NO8P",22,"PE(18:0/22:4(7Z,10Z,13Z,16Z))",5,"Lipids: Glycerophospholipids","Glycerophosphoethanolamines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9094997651539165,"d":"0.91"},{"v":0.8457299329302986,"d":"0.85"},{"v":0.8896699895670926,"d":"0.89"},1,0.21289789083306773,0.3015238657185172,0.7255220890337033,63312.10546666667,57582.34505333333,53544.942709999996,56326.88021,1991.6154351397108,5623.694731408921,12291.390906675797,29941.211453784374,0.03145710319471654,0.09766352388393006,0.22955278845373142,0.5315616867498505,0,0.9223903333438328,0.6152896098060607,0.054188204559244335,"pos878",216]
[784.6468496583941,8.322640708333333,"C45H89N2O6P",2,"SM(d18:1/22:1(13Z))",5,"Lipids: Sphingolipids","Ceramide phosphocholines (sphingomyelins)","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8853688809359592,"d":"0.89"},{"v":1.082127192777664,"d":"1.08"},{"v":0.8883184594105298,"d":"0.89"},1,0.7874669908206731,0.862138570003756,0.7992386262658876,29910.14843666667,26481.51465,32366.58496333334,26569.73698,16437.228180335187,12232.17178550899,16061.922675069789,13440.937889691453,0.5495535475238528,0.46191360075806653,0.49625015098953523,0.5058739535061613,0,0.028002124138710678,0.011424551181829836,0.024750059843805478,"pos2994",33]
[618.5214182344506,5.082770055,"C39H70O5",16,"[GL (18:1/18:2)] 1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycerol",5,"Lipids: Glycerolipids","Diradylglycerols","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.1545041578061683,"d":"1.15"},{"v":1.056437932320407,"d":"1.06"},{"v":0.8825949760066424,"d":"0.88"},1,0.48788715367644486,0.7235586551421331,0.5624245625680887,13866.668943333332,16009.12695,14649.275066666667,12238.652343333335,3322.9337152392745,3547.006320825562,363.87660250356754,2983.60583577819,0.23963460358205485,0.22156150875082928,0.024839222476717746,0.2437854881467751,0,0.1943063394767038,0.054810828158670714,0.1328953899756831,"pos1907",187]
[109.06402292921742,27.652583483333334,"C5H7N3",2,"Brunfelsamidine",7,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8377544872921632,"d":"0.84"},{"v":0.8845767437322704,"d":"0.88"},{"v":0.8818676221853696,"d":"0.88"},1,0.503826139031889,0.5897125796783627,0.6213113673456908,10222.325030666667,8563.798665,9042.430989,9014.737468,3130.9378008624394,2294.444342112767,1099.6363126539586,2300.836747752501,0.30628431315475885,0.26792366703926557,0.12160848271793856,0.2552305883471238,0,0.18256220422522554,0.12642149912861286,0.09659563534778186,"pos3796",228]
[812.6775347366699,8.282873986666667,"C47H93N2O6P",1,"SM(d18:1/24:1(15Z))",7,"Lipids: Sphingolipids","Ceramide phosphocholines (sphingomyelins)","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.7929422834147184,"d":"0.79"},{"v":0.9528484446633545,"d":"0.95"},{"v":0.8805682628846261,"d":"0.88"},1,0.6365528466744942,0.91681068453516,0.7873671253378705,81122.95637666667,64325.82226666666,77297.88281,71434.30077666667,46031.01313583173,32785.08943206524,37591.973388147235,35156.611073357206,0.5674227763852994,0.509672294528201,0.4863260418212124,0.4921530789987207,0,0.08834338788885752,0.0041424529279530066,0.027980471836177703,"pos2991",15]
[729.566972788421,5.980802596666666,"C41H80NO7P",14,"[PE (18:1/18:1)] 1-(1Z-octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine",5,"Lipids: Glycerophospholipids","Glycerophosphoethanolamines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.052109480569231,"d":"1.05"},{"v":0.8917143374891036,"d":"0.89"},{"v":0.8783872538841613,"d":"0.88"},1,0.6678189132979346,0.3945860414229231,0.3725665250572213,51685.65234666667,54378.96484333333,46088.83724,45400.018229999994,8677.718928146705,4691.679141640461,4518.653049575366,6304.478460175861,0.16789415503442615,0.0862774632646514,0.09804224450370112,0.1388651085609016,0,0.07454100216682454,0.32724615429442155,0.3434111454022635,1016,147]
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[244.06940245674662,11.53465011,"C9H12N2O6",2,"Pseudouridine",8,"Nucleotide Metabolism","Pyrimidine metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.013243114184676,"d":"1.01"},{"v":1.037718091395382,"d":"1.04"},{"v":0.8758134355142848,"d":"0.88"},1,0.9707624371485555,0.9186119337571789,0.7170702335935375,49536.110680000005,50192.123049999995,51404.51823000001,43384.39127666666,21450.227086224397,19701.52104621576,20607.819279654683,16855.117316175416,0.4330220276030842,0.3925221697952416,0.4008950961751807,0.3885064840183794,0,0.0005073339858762904,0.003945488970068219,0.050850959933163416,2129,97]
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[260.0302014700471,19.441601900000002,"C6H13O9P",46,"D-Mannose 6-phosphate",6,"Carbohydrate Metabolism","Fructose and mannose metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8478304026967929,"d":"0.85"},{"v":0.6296610252435384,"d":"0.63"},{"v":0.8729660563710849,"d":"0.87"},1,0.4363898102081547,0.0951571567482887,0.7667541208341458,16052.311849999998,13609.638019999999,10107.515137,14013.123371333333,3732.868958642993,3147.1958993074295,2661.0163589317494,10035.361926756785,0.23254400945636958,0.23124758312326002,0.2632710733413319,0.7161402680066414,0,0.2502880667405169,1.6816593848285317,0.036271703619729465,660,213]
[320.19878312098774,5.14044761,"C19H28O4",4,"Testolate",5,0,0,"0c'1c'2c",{"v":1,"d":"1.00"},{"v":1.2658286485058299,"d":"1.27"},{"v":1.1627869778450577,"d":"1.16"},{"v":0.8720458966771045,"d":"0.87"},1,0.7540342813884259,0.8232615062609907,0.8420693384480077,6661.743855,8432.626220666667,7746.189004333333,5809.346393466666,4706.496646406687,7685.408143216967,6268.032481017525,5104.544968143373,0.7064961891133366,0.9113896361707081,0.8091762901100263,0.8786780168392213,0,0.03861309147523213,0.0191411764221485,0.015071961477581674,"pos2151",456]
[910.5581330129844,4.332076913333333,"C49H83O13P",10,"PI(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",7,"Lipids: Glycerophospholipids","Glycerophosphoinositols","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0142138126222378,"d":"1.01"},{"v":0.8144096395010978,"d":"0.81"},{"v":0.871960652909138,"d":"0.87"},1,0.9752204056219109,0.6562507899858788,0.7576400603652629,221156.46356666667,224299.9401,180111.95576666668,192839.73436666667,123805.42568599564,108440.18556956641,77255.64657480118,78511.92884569484,0.5598092123980587,0.48346060868861734,0.42893125137614485,0.40713564091730065,0,0.0003648031831238962,0.07910566995064687,0.03730879604857323,1451,201]
[650.5271632421621,4.3376925716666666,"C43H70O4",1,"[GL (8:0/8:0)] 1-(8-[3]-ladderane-octanoyl-2-(8-[3]-ladderane-octanyl)-sn-glycerol",7,"Lipids: Glycerolipids","Diradylglycerols","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0392654533149976,"d":"1.04"},{"v":0.8133526790953828,"d":"0.81"},{"v":0.8711159889190814,"d":"0.87"},1,0.9290163324352276,0.6447683842750509,0.7252153294439934,119355.04557666666,124041.57554666667,97077.74608333335,103972.08856,61992.01150734174,59018.22916554624,45661.74385703859,29684.201339733616,0.5193916286305779,0.47579393365043576,0.4703626289164326,0.28550163559139735,0,0.002997963539941667,0.083717562271878,0.05009045025228304,"pos2811",198]
[418.30819251839216,5.067390515,"C26H42O4",10,"[ST (3:0)] (5Z,7E)-(1S,3R,24R)-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,24-triol",7,"Lipids: Sterol lipids","Secosteroids","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.2792618973404546,"d":"1.28"},{"v":1.2747854011020148,"d":"1.27"},{"v":0.8697093392311456,"d":"0.87"},1,0.7083951437770468,0.7098307046025858,0.8059479462029546,473092.5156333333,605209.2291666666,603091.4323,411452.9791666667,345921.2888595257,449150.0433117149,441771.05622928235,201746.15944130812,0.7311916325635329,0.7421401090167858,0.7325109138833348,0.4903261603547342,0,0.05430918686116975,0.05368002773814702,0.02369269251027435,"pos1723",453]
[786.6623248667242,8.319453628333333,"C45H91N2O6P",2,"SM(d18:1/22:0)",5,"Lipids: Sphingolipids","Ceramide phosphocholines (sphingomyelins)","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8243858220424017,"d":"0.82"},{"v":1.0830128001072648,"d":"1.08"},{"v":0.8679177483530317,"d":"0.87"},1,0.7015152079923388,0.8548058759497184,0.7669301490309267,51041.9056,42078.22330666667,55279.03710666668,44300.17578,30441.199203734333,21738.684960288927,21653.289520761628,19992.65112072219,0.5963962129919839,0.5166255429051054,0.39170887653088715,0.45129958896795574,0,0.05742243692413896,0.012864835142706001,0.03426708096353241,2992,37]
[274.1569662265231,5.082868303333333,"C17H22O3",3,"Podocarpic acid",5,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.311303297283262,"d":"1.31"},{"v":1.291198487598418,"d":"1.29"},{"v":0.8675955637072359,"d":"0.87"},1,0.6620524412969881,0.689317995592011,0.8055159599079847,11481.530437333333,15055.768720333332,14824.934736000001,9961.324872,8336.275717199576,10108.711134129931,10510.518592173583,5333.491668403514,0.7260596279127868,0.6714178015020761,0.7089757074377169,0.5354199101964109,0,0.07441294273002544,0.062114209650477016,0.02359642414718643,"pos1738",454]
[674.5365924755513,8.809580598333334,"C37H75N2O6P",1,"SM(d18:1/14:0)",7,"Lipids: Sphingolipids","Ceramide phosphocholines (sphingomyelins)","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9610715939283783,"d":"0.96"},{"v":0.9986563107592696,"d":"1.00"},{"v":0.8669439086844838,"d":"0.87"},1,0.9419817840362235,0.9979431890993742,0.783960540829316,695085.6927,668027.1146,694151.7135333334,602600.3073,390232.7755925585,461119.2414413467,441630.6066975086,382393.4677201239,0.5614167860033676,0.6902702470654276,0.6362162594824472,0.6345723078593656,0,0.0020064166077372212,2.5115716431244393e-06,0.028654484430042038,"pos1842",448]
[183.01986667662305,20.09067586666667,"C4H9NO5S",2,"L-Homocysteic acid",5,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9735865167196145,"d":"0.97"},{"v":0.8640168771684706,"d":"0.86"},{"v":0.8644714969086292,"d":"0.86"},1,0.9331776620710782,0.6181654562203478,0.6195035382406495,4953.487793,4822.648926000001,4279.897054,4282.1490073333325,1952.494097134361,1614.9927439292896,631.5590292146197,640.2329424840555,0.3941655210887003,0.33487669716584495,0.14756407017415604,0.14951206541099663,0,0.0026663006091726064,0.10774488445816119,0.10674602950702484,563,206]
[105.04258701633337,19.507507999999998,"C3H7NO3",3,"L-Serine",10,"Amino Acid Metabolism","Glycine, serine and threonine metabolism__Methionine metabolism__Cysteine metabolism__Cyanoamino acid metabolism__Sphingolipid metabolism__Methane metabolism__Sulfur metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8964923459362839,"d":"0.90"},{"v":0.9675945221290805,"d":"0.97"},{"v":0.8629592868632747,"d":"0.86"},1,0.6124841504716105,0.87886330289143,0.49097648949698536,4453190,3992250.75,4308882.25,3842921.6666666665,1263051.2741852566,637006.2942266053,856359.832616122,101997.63827943288,0.2836284268547393,0.15956069248070284,0.19874291821646367,0.026541690704797838,0,0.10617539814582956,0.008942829790617344,0.231940565262255,"pos673",443]
[161.05110388605033,10.915594538333332,"C6H11NO2S",1,"allylcysteine",7,0,"alliin degradation __ isoalliin degradation","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9705011269935333,"d":"0.97"},{"v":0.9810574807283124,"d":"0.98"},{"v":0.8605781250239279,"d":"0.86"},1,0.8947140693283,0.9531187709417942,0.49895015779635765,166756.5469,161837.41669999997,163597.75779666667,143507.0364666667,45568.1432872191,39599.49550126593,73425.84797486465,27177.21738982142,0.2732614948817887,0.2446868981767795,0.44881940292925404,0.1893789883685184,0,0.006639412579068773,0.0013361276580030384,0.19201734404476298,"pos2506",92]
[702.5677227736902,8.643339458333333,"C39H79N2O6P",1,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine",7,"Lipids: Sphingolipids","Ceramide phosphocholines (sphingomyelins)","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8106823302244343,"d":"0.81"},{"v":0.8702462432488146,"d":"0.87"},{"v":0.8592428153525636,"d":"0.86"},1,0.38131649556680547,0.528961341531931,0.4943576797581525,7516612.166666667,6093584.666666667,6541303.5,6458595,2207124.195043423,595690.2743280991,633690.2116176327,277937.41658105334,0.2936328423104207,0.09775695373310626,0.09687521938366453,0.04303372739443383,0,0.38746893966119916,0.18039714044513502,0.22620333521183203,"pos390",227]
[806.4950991499576,4.35515105,"C41H75O13P",3,"PI(16:0/16:2(9Z,12Z))",7,"Lipids: Glycerophospholipids","Glycerophosphoinositols","0c'1c'2c",{"v":1,"d":"1.00"},{"v":1.0325226563173655,"d":"1.03"},{"v":0.6481631310962559,"d":"0.65"},{"v":0.8576767167846219,"d":"0.86"},1,0.9457507069492875,0.41725063521545835,0.7198105660324082,3498.7015786666666,3612.4886476666666,2267.72937,3000.754883,1990.3318462470538,1855.2617403744994,1135.0727067379273,679.047624453945,0.5688772824704749,0.5135688776690902,0.5005327010153453,0.22629226675624642,0,0.0017488542250824505,0.2886375538341709,0.05606544354075401,2741,239]
[779.582689144517,5.722434606666667,"C45H82NO7P",2,"PE(22:4(7Z,10Z,13Z,16Z)/P-18:0)",5,"Lipids: Glycerophospholipids","Glycerophosphoethanolamines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9413557860716029,"d":"0.94"},{"v":0.7855665154921229,"d":"0.79"},{"v":0.8568542975676207,"d":"0.86"},1,0.8736382122383608,0.5655095078227075,0.6885465145383973,8058.827393333333,7586.223795666666,6330.744954333334,6905.240885333333,4276.407489073383,1958.4862671419953,1539.2710792765702,806.1656053601968,0.530648850056156,0.25816352376273216,0.2431421721108752,0.11674692002019582,0,0.01009586558019543,0.1445643866621186,0.07027101435696514,"pos908",210]
[350.06125862065454,17.711592616666668,"C9H19O12P",1,"nonulose 9-phosphate",7,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8196991126961208,"d":"0.82"},{"v":0.8106128408515497,"d":"0.81"},{"v":0.8562570605212271,"d":"0.86"},1,0.5121073846318093,0.47189857506813004,0.660896309669664,56001.80859333334,45904.63281333334,45395.78515666667,47951.94401,20116.6175053852,13002.343965150409,9388.080089504057,21535.590405851774,0.35921371131895824,0.28324687876326465,0.20680510441893646,0.4491077650858263,0,0.17769911856013626,0.22825579994018058,0.074615207658735,2117,221]
[145.07391607749037,6.99165555,"C6H11NO3",9,"4-Acetamidobutanoate",6,"Amino Acid Metabolism","Arginine and proline metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9115759387833854,"d":"0.91"},{"v":1.1578459405475614,"d":"1.16"},{"v":0.8548549328013406,"d":"0.85"},1,0.7876620392585835,0.6210406799971349,0.5398075500911854,4091.5283203333333,3729.7387696666665,4737.359456333333,3497.6631673333336,1375.8362290154612,1678.5740567307205,1570.862613370363,456.7670828893683,0.3362646232162394,0.4500513736732124,0.33159033589277065,0.1305920727745816,0,0.027787002075490334,0.09565291573549799,0.16781608362985095,"pos3935",433]
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[196.05823025196764,16.315124868333335,"C6H12O7",11,"L-Gulonate",8,"Carbohydrate Metabolism","Pentose and glucuronate interconversions__Ascorbate and aldarate metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9885986874110563,"d":"0.99"},{"v":0.9033712744892171,"d":"0.90"},{"v":0.8507570429238178,"d":"0.85"},1,0.9713960713766697,0.6628132256670887,0.6570002835680213,155466.83853333336,153694.31251,140444.27606666667,132264.50782333335,50781.222016583786,62177.543710691185,11642.785933608899,66263.70181609345,0.3266370017918379,0.4045533155733766,0.0828996827758381,0.5009938259824197,0,0.0004875028737740845,0.08314426044255076,0.07724221258343442,1651,152]
[759.5047585430151,5.33756876,"C40H74NO10P",4,"PS(16:0/18:2(9Z,12Z))",5,"Lipids: Glycerophospholipids","Glycerophosphoserines","0c'1c'2c",{"v":1,"d":"1.00"},{"v":1.142635741653671,"d":"1.14"},{"v":0.8389314165336895,"d":"0.84"},{"v":0.8506919410776441,"d":"0.85"},1,0.6112474164855526,0.5523331026829346,0.5038782288933272,8763.593263333334,10013.594888,7352.053710333333,7455.1181639999995,2787.4332298499794,2774.0818552228516,2538.8556175791346,479.3645359067557,0.31806967143403764,0.27703156421349046,0.34532604325384153,0.0643000587464271,0,0.1010328045378948,0.14015925139109348,0.21402477263997302,"pos3054",145]
[402.0535789982628,16.670629549999997,"C12H20NO10S2",1,"Gluconapoleiferin",5,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9357520574894288,"d":"0.94"},{"v":0.7559404547956761,"d":"0.76"},{"v":0.8494850629133512,"d":"0.85"},1,0.6970420502196202,0.2245225784783086,0.39688318585826776,29854.413413333332,27936.328776666665,22568.15885333333,25360.878256666663,7278.568712758894,1849.2872427729444,4187.6137800556,107.77626118405416,0.24380210094860547,0.06619650196548121,0.18555407232243434,0.004249705396370602,0,0.06523433685855276,0.7528966262898278,0.3810562624127364,1737,211]
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[103.06331042408664,16.785096816666666,"C4H9NO2",14,"N,N-Dimethylglycine",6,"Amino Acid Metabolism","Glycine, serine and threonine metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9671763284107106,"d":"0.97"},{"v":0.9829817490743302,"d":"0.98"},{"v":0.8434353634182123,"d":"0.84"},1,0.9033565480241,0.9482626075612676,0.48370634674031343,79849.40105,77228.45053333334,78490.50390666666,67347.80859333334,23978.734728662297,25629.680424602815,24224.859839217766,12967.75135310076,0.30029949396423555,0.3318683755482124,0.30863427591219994,0.19254897262365298,0,0.005576429370573463,0.0015893992170567068,0.21030940526763264,"pos492",93]
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[135.03533786823957,15.218227696666666,"C4H9NO2S",3,"L-Homocysteine",8,"Amino Acid Metabolism","Methionine metabolism__Sulfur metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.930278446164129,"d":"0.93"},{"v":1.0955712691795134,"d":"1.10"},{"v":0.786209660757449,"d":"0.79"},1,0.8830442852630982,0.8268584005897989,0.5608921893782601,6186.725342000001,5755.377238,6777.998535,4864.063232333333,3266.7958431172647,3469.7013643695477,2922.156126065528,925.6126004817165,0.5280331132432652,0.6028625441718696,0.43112374707315104,0.1902961693279,0,0.008192636501608121,0.01819816101542357,0.1517459008644196,"pos1365",101]
[370.07508511360686,18.268861,"C12H18O13",2,"Digalacturonate",6,"Carbohydrate Metabolism","Pentose and glucuronate interconversions","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8737803872126509,"d":"0.87"},{"v":0.9754885105182487,"d":"0.98"},{"v":0.7846525232894165,"d":"0.78"},1,0.7273582751236857,0.9406856561522461,0.33404723871104114,11111.093427,9708.655517000001,10838.743977333334,8718.347494,2764.644969477223,5687.505679241004,5152.6284774213855,2568.1029175613,0.24881844326491984,0.5858180537235147,0.47538981345042264,0.294563037241711,0,0.04918188953227747,0.0021692909486982826,0.4020976590557645,2231,438]
[688.5522764170021,8.702669326666667,"C38H77N2O6P",1,"[SP (18:0/14:0)] N-(octadecanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine",5,"Lipids: Sphingolipids","Ceramide phosphoethanolamines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.7444077387070874,"d":"0.74"},{"v":0.8210141878807714,"d":"0.82"},{"v":0.7827224496128143,"d":"0.78"},1,0.48867786002480806,0.626809996395312,0.559489041081689,530973.7083333334,395260.93753333326,435936.9479333333,415605.0416666667,274235.4238605685,95667.39912063416,129388.00418460196,130090.51096622857,0.5164764649484483,0.2420360577942674,0.2968043998059759,0.31301475661733386,0,0.21833264008958328,0.09823107113504902,0.14447118468390163,"pos394",226]
[163.08434756205216,18.257472166666666,"C6H13NO4",9,"Bicine",5,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9804448098994708,"d":"0.98"},{"v":1.2130469442001761,"d":"1.21"},{"v":0.7789715388134899,"d":"0.78"},1,0.9637205175668289,0.658696418640818,0.46379504683464046,8193.307293,8033.085611333333,9938.866374666666,6382.353189999999,3474.5980423794904,4532.049496987597,5226.315621419313,760.6934133648818,0.4240775938366224,0.5641729363115012,0.5258462509105416,0.1191869817791895,0,0.0007871565014005606,0.07735954833979873,0.25922288943991945,"pos212",102]
[259.0457717057654,17.179740733333333,"C6H14NO8P",8,"glycerophosphoserine",7,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8387136275278382,"d":"0.84"},{"v":0.7724331925909496,"d":"0.77"},{"v":0.7777773571634898,"d":"0.78"},1,0.5282317761028077,0.3937236036488233,0.39846891512291926,120419.99479333333,100997.89065999999,93016.40103,93659.9453,43463.42352397921,15505.805001753788,16474.514308073492,8771.637248470708,0.3609319498690547,0.15352602812223712,0.17711408015840208,0.09365409322389075,0,0.17713936390181195,0.3475882054577181,0.364240240830381,1809,58]
[172.01380452872195,15.130333406666667,"C3H9O6P",3,"sn-Glycerol 3-phosphate",10,"Lipid Metabolism","Glycerolipid metabolism__Glycerophospholipid metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9327903175720237,"d":"0.93"},{"v":0.9351448325653102,"d":"0.94"},{"v":0.7764243932751219,"d":"0.78"},1,0.9026288799451871,0.9046694058061842,0.6666112511646801,4155066.625,3875805.9166666665,3885589.0833333335,3226095.0833333335,3147452.558584713,1869062.336438219,1740775.3265977188,970957.0133925969,0.7574974946604407,0.4822383722572157,0.4480080855859206,0.30096974463299586,0,0.005819955727518819,0.0056133194070595764,0.07954383011620735,261,88]
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[767.546009461865,5.822714798333333,"C43H78NO8P",31,"[PE (18:0/20:4)] 1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine",5,"Lipids: Glycerophospholipids","Glycerophosphoethanolamines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0657928769837126,"d":"1.07"},{"v":0.9297501939980346,"d":"0.93"},{"v":0.7727227209990354,"d":"0.77"},1,0.7347153862341715,0.6915586627608122,0.25619910652309186,55873.61588666667,59549.70182333334,51948.50521,43174.8125,14007.0306054366,10353.194164925708,6556.650637606978,1413.497532920317,0.25069132153265833,0.17385803535407493,0.12621442351617143,0.032738938540157345,0,0.0445426898095208,0.06441203437413545,0.8136416344601951,"pos884",168]
[115.06341419380797,16.24935557,"C5H9NO2",4,"L-Proline",10,"Amino Acid Metabolism","Arginine and proline metabolism__Novobiocin biosynthesis","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8627450980392157,"d":"0.86"},{"v":0.9150326797385621,"d":"0.92"},{"v":0.7712418300653595,"d":"0.77"},1,0.46865546855843876,0.6717036501178291,0.2592395138982987,15300000,13200000,14000000,11800000,3897435.0539810155,2042057.7856662136,2981610.303175115,435889.89435406734,0.25473431725366114,0.15470134739895558,0.21297216451250822,0.036939821555429436,0,0.2277892561983471,0.0701827242524917,0.7964889466840052,"pos222",445]
[791.5458935690042,5.698605545,"C45H78NO8P",26,"[PE (18:0/22:6)] 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine",5,"Lipids: Glycerophospholipids","Glycerophosphoethanolamines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9429755245795349,"d":"0.94"},{"v":0.8375899328556791,"d":"0.84"},{"v":0.7710797577469546,"d":"0.77"},1,0.7464251675997977,0.31196958588148305,0.24328196790350887,155643.83073333334,146768.32293333334,130365.70573333335,120013.80729666667,32638.59654134921,30019.293342909514,12415.590105533334,31143.421730809507,0.20970054763859772,0.20453523446299235,0.09523662711518446,0.2594986562989782,0,0.040059600429690444,0.524004080532063,0.6237737668963805,"pos867",67]
[125.01460765099591,16.53896117,"C2H7NO3S",1,"Taurine",8,"Lipid Metabolism","Bile acid biosynthesis__Taurine and hypotaurine metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8842955041732914,"d":"0.88"},{"v":0.8950353939632503,"d":"0.90"},{"v":0.769654723980495,"d":"0.77"},1,0.8004549671774195,0.8146534366290814,0.5929525250982428,160942.06121333336,142320.34116333336,144048.84116333336,123869.81770000001,95176.0646650789,71083.17599519255,66261.6787936189,50806.23698606126,0.5913684958894634,0.4994590050456261,0.4599945286507821,0.41015832532432356,0,0.024573811644736286,0.02121933992003112,0.11807387722076763,742,84]
[675.5209042648754,5.927877335000001,"C37H74NO7P",4,"PE(14:0/P-18:0)",5,"Lipids: Glycerophospholipids","Glycerophosphoethanolamines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9679697341543246,"d":"0.97"},{"v":0.9998211976439942,"d":"1.00"},{"v":0.7680802025992549,"d":"0.77"},1,0.9424359024173143,0.9996300883460689,0.49101419351625497,7619.964843333334,7375.895343666667,7618.6023756666655,5852.744140666667,3534.420292609308,4202.563893057379,3221.329314452763,1568.9422546022179,0.46383682409001575,0.5697700004198029,0.42282418160337193,0.26806951011248287,0,0.0019755446189275946,8.117149370236848e-08,0.2088491565890039,"pos3415",94]
[672.4737467647866,4.720450931666666,"C37H69O8P",2,"[GP (16:0/18:2)] 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate",5,"Lipids: Glycerophospholipids","Glycerophosphates","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9907044907830995,"d":"0.99"},{"v":0.7663291031838243,"d":"0.77"},{"v":0.7656931433656546,"d":"0.77"},1,0.9853322542707917,0.5878808906457096,0.619122363429358,15327.321614,15184.846354666666,11745.772626666667,11736.025066,8383.137138204142,9415.865466995694,6278.368940149154,7959.194684169241,0.5469407734321285,0.6200830253446703,0.5345215797805625,0.6781848743002029,0,0.0001277197237023547,0.11693791219336307,0.0965188904797995,2258,204]
[757.5623323249789,7.81756298,"C42H80NO8P",34,"[PC (16:0/18:2)] 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",7,"Lipids: Glycerophospholipids","Glycerophosphocholines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0997677737600637,"d":"1.10"},{"v":1.0448344426547247,"d":"1.04"},{"v":0.7621653946914767,"d":"0.76"},1,0.5403209447964932,0.7925472292681325,0.2457181851439953,2174352.3333333335,2391282.625,2271838.2083333335,1657216.1043333334,215105.46873050556,494116.23824500106,538969.5542565216,558907.0749326694,0.09892852479926462,0.206632303969089,0.23723940916194056,0.33725660369291854,0,0.16203620214605624,0.028220504035985892,0.745662226689522,"pos1218",450]
[113.04771069592229,16.386577836666667,"C5H7NO2",6,"(S)-1-Pyrroline-5-carboxylate",6,"Amino Acid Metabolism","Glutamate metabolism__Arginine and proline metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.7347969066004177,"d":"0.73"},{"v":1.0871546738781448,"d":"1.09"},{"v":0.7600125288162435,"d":"0.76"},1,0.5654897568955777,0.8420786197718981,0.5859910319928496,13983.062985666666,10274.711426666667,15201.75228,10627.303060333334,8438.343890109856,5614.519748174135,4949.036483445511,4533.478966289661,0.603468917987395,0.5464406264104299,0.3255569747677477,0.4265879066920545,0,0.13386620085582018,0.015519594280769329,0.12272624690204079,762,39]
[741.5305413338465,5.822986,"C41H76NO8P",20,"[PE (18:1/18:2)] 1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine",5,"Lipids: Glycerophospholipids","Glycerophosphoethanolamines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.1064960403517903,"d":"1.11"},{"v":1.053390505030854,"d":"1.05"},{"v":0.7597464740408965,"d":"0.76"},1,0.6336954367062207,0.8256647457483515,0.3200550823077931,109825.23958666665,121521.19273333333,115688.86459333333,83439.33853666666,32837.54121215058,20583.510803015775,27955.11363412478,21899.47278747095,0.29899812953503657,0.16938206694682734,0.24164048746084518,0.26245980818564885,0,0.09107635381946326,0.018487061530948683,0.44689632633687915,"pos870",451]
[163.06647035621103,13.832127831666666,"C6H13NO2S",6,"S-Methyl-L-methionine",6,"Amino acid Metabolism","S-methylmethionine cycle __ dimethylsulfoniopropionate biosynthesis II (Spartina) __ dimethylsulfoniopropionate biosynthesis I (Wollastonia) __ methionine biosynthesis II __ superpathway of lysine, threonine and methionine biosynthesis II","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0040703666240178,"d":"1.00"},{"v":0.7972216265253294,"d":"0.80"},{"v":0.7503801984660309,"d":"0.75"},1,0.9755155188538229,0.22707019855065277,0.1648837906182412,5550.549967666666,5573.142741,4425.0184733333335,4165.022786333334,1109.5451834771175,280.99565367150814,733.6808865052016,839.1287435116753,0.19989824250578667,0.05041960465220178,0.16580289798259876,0.20147038481160387,0,0.0003896292268531217,0.7159696978499555,0.9919689071954546,"pos3598",150]
[240.1473070631016,16.082333373333334,"C12H20N2O3",2,"Slaframine",5,"Biosynthesis of Secondary Metabolites","Alkaloid biosynthesis II","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9127051884892664,"d":"0.91"},{"v":0.9644729339327263,"d":"0.96"},{"v":0.7481649035056257,"d":"0.75"},1,0.6995842653740214,0.8121380739706042,0.17771802077715484,13564.811846666666,12380.674153333333,13082.893880000001,10148.716146333334,2955.54532572373,3930.094600155927,1166.802250868485,706.0102433573308,0.2178832525753026,0.3174378512415498,0.08918533327341222,0.06956645876950729,0,0.05798719467965333,0.023002118152641624,1.2638174900110477,"pos2489",447]
[743.5833998994851,7.855095418333334,"C42H82NO7P",14,"1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphonocholine",5,"Lipids: Glycerophospholipids","Glycerophosphonocholines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8402276612937452,"d":"0.84"},{"v":0.8851278400623678,"d":"0.89"},{"v":0.7478463687621408,"d":"0.75"},1,0.47519272337698626,0.6519083995426613,0.27272294464626806,611160.1041666666,513513.625,540954.8229333333,457053.86463333335,179369.09431432709,110103.58350170974,173864.46360064254,41090.44712355637,0.2934895342340805,0.21441219500594505,0.32140292724974817,0.08990285457168325,0,0.21525238374266606,0.0789841951033981,0.7013450381813805,"pos1223",446]
[166.06282533963432,5.728942095,"C9H10O3",17,"3-(3-Hydroxy-phenyl)-propanoic acid",6,"Amino Acid Metabolism","Phenylalanine metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0696408302965463,"d":"1.07"},{"v":0.8496386576486222,"d":"0.85"},{"v":0.7442237467524846,"d":"0.74"},1,0.6713359370937215,0.46738431516341084,0.14146477370411084,57747.99739666667,61769.61588333334,49064.93099,42977.43099,11452.780889938555,10023.353013780355,14698.84052519018,5419.304124721525,0.19832342949090095,0.16226995862677615,0.2995793579774111,0.1260965115849407,0,0.06982321038174025,0.21713952422190702,1.3590155896213076,1035,176]
[715.5154781399652,5.84671489,"C39H74NO8P",11,"[PE (16:0/18:2)] 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine",5,"Lipids: Glycerophospholipids","Glycerophosphoethanolamines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.174590802368832,"d":"1.17"},{"v":1.0139699991223763,"d":"1.01"},{"v":0.7423854812289,"d":"0.74"},1,0.2696069221557802,0.8897228404842291,0.19967386104100024,195914.6198,230119.51046666666,198651.54686666667,145444.16929999998,28688.29571933738,35854.88121435969,12146.731232394444,46618.49859435381,0.14643264371298023,0.15580982743118318,0.061145918186820025,0.3205250428306707,0,0.5548608745867015,0.0077179762541476505,0.850136521443161,"pos863",185]
[160.08470725652037,18.472236716666664,"C6H12N2O3",4,"D-Alanyl-D-alanine",6,"Amino Acid Metabolism","D-Alanine metabolism__Peptidoglycan biosynthesis","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8203097992647216,"d":"0.82"},{"v":0.9585060550629247,"d":"0.96"},{"v":0.7403004175073572,"d":"0.74"},1,0.5399137410556837,0.880619096576593,0.32677270932286057,21283.006183333335,17458.658529999997,20399.89029666667,15755.818363333334,7440.705044716117,6499.7461068218,5954.657828816603,695.4747761288108,0.3496078035509341,0.37229355827384986,0.2918965613158023,0.04414082214525319,0,0.1498362509040359,0.008587052846236343,0.5470191830027412,"pos3481",442]
[260.02967967017355,18.0771403,"C6H13O9P",46,"D-Glucose 6-phosphate",10,"Carbohydrate Metabolism","Starch and sucrose metabolism__Streptomycin biosynthesis__Inositol phosphate metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.6682969098301632,"d":"0.67"},{"v":0.47776267475651885,"d":"0.48"},{"v":0.7401890717727375,"d":"0.74"},1,0.1763487640559808,0.08340374336430532,0.474791857592918,1016595.9583333334,679387.9375,485691.60419999994,752473.2187666666,288710.1415082134,56756.160419073676,39611.04629283537,488179.6408830081,0.2839969401231357,0.08354013559311049,0.08155596257028191,0.6487667982166246,0,1.3134219125098496,3.3190163392210397,0.2168688127343798,935,219]
[192.06083662109697,21.57623143333333,"C14H20N6O5S",2,"S-Adenosyl-L-homocysteine",10,"Amino Acid Metabolism","Methionine metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.7474614842786499,"d":"0.75"},{"v":1.0321073291254177,"d":"1.03"},{"v":0.7395461674112944,"d":"0.74"},1,0.1483350512808638,0.8125466418700111,0.20895334331629384,6076.03597,4541.602864666666,6271.121256666666,4493.509114666666,1209.8964593533447,724.9551643390652,428.0647638832981,1368.816034845616,0.1991259540475276,0.15962539789182417,0.06825968536778547,0.30462073179685906,0,1.1835094958796661,0.02310638450267271,0.7503778758306171,"pos3984",41]
[173.1162613503065,14.01729994,"C7H15N3O2",2,"&epsilon;-guanidinocaproate",5,0,0,"5c",{"v":1,"d":"1.00"},{"v":0.827026890095122,"d":"0.83"},{"v":0.9955273299097989,"d":"1.00"},{"v":0.7395041182198608,"d":"0.74"},1,0.6496465251749717,0.9893547740180874,0.4484413946797504,8472.8442375,7007.27002,8434.9480005,6265.703206666666,2748.4626002862274,2792.038056383953,2235.8747526745865,2214.641945862784,0.3243848846083815,0.39844876084623226,0.2650727369679161,0.35345465190665587,0,0.13993319288988637,0.00011440324158439264,0.39101006968913365,"pos1712",436]
[89.0476491611078,18.230333316666666,"C3H7NO2",9,"L-Alanine",10,"Amino Acid Metabolism","Alanine and aspartate metabolism__Cysteine metabolism__Taurine and hypotaurine metabolism__Selenoamino acid metabolism__D-Alanine metabolism__Carbon fixation__Reductive carboxylate cycle (CO2 fixation)","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8454706927175842,"d":"0.85"},{"v":0.8525754884547069,"d":"0.85"},{"v":0.7388987566607459,"d":"0.74"},1,0.3425185792828239,0.37896502316492686,0.15541833218539639,18766666.666666668,15866666.666666666,16000000,13866666.666666666,3980368.492154126,1985782.8011475254,2600000,1537313.6743466873,0.21209778821425182,0.12515437822358355,0.1625,0.11086396690000148,0,0.4250336927223734,0.33864228481541625,1.3187477114610073,"pos186",83]
[368.34444864180676,5.150543673333333,"C27H44",1,"[ST] (5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene",5,"Lipids: Sterol lipids","Secosteroids","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9209240996513121,"d":"0.92"},{"v":0.9145881984389023,"d":"0.91"},{"v":0.7367950081820374,"d":"0.74"},1,0.5702562490236874,0.5432128425544389,0.09269594548492013,1652731.2083333333,1522040,1511568.4583333333,1217724.1041666667,247229.19360538915,270239.2504522324,272727.46634381707,236823.02627052792,0.14958826478184734,0.17755068884670072,0.18042680425108132,0.19448003489476345,0,0.12732014581880974,0.14705939270293655,1.6144983036737464,"pos538",87]
[294.2196447578918,5.188096036666667,"C18H30O3",38,"[FA oxo(5:1/5:0/8:0)] (1S,2S)-3-oxo-2-(2'Z-pentenyl)-cyclopentaneoctanoic acid",6,"Lipids: Fatty Acyls","Octadecanoids","0c'5c",{"v":1,"d":"1.00"},{"v":0.8434471796113591,"d":"0.84"},{"v":1.0529333010646935,"d":"1.05"},{"v":0.7318153532092745,"d":"0.73"},1,0.7345853480745013,0.9239852274638946,0.4369625171830259,8908.942868,7514.222735333333,9380.522622999999,6519.701171666667,3872.8805135228354,5344.283709449105,6896.873678181322,2730.9446409517204,0.43471830170039827,0.7112224241529661,0.7352334145296932,0.41887573817337925,0,0.044656076959929084,0.003554441973241141,0.25419286897351534,"pos3053",434]
[833.5214235486344,5.24418332,"C46H76NO10P",4,"PS(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",5,"Lipids: Glycerophospholipids","Glycerophosphoserines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.1688255948371942,"d":"1.17"},{"v":0.8753933317122783,"d":"0.88"},{"v":0.7294909504428978,"d":"0.73"},1,0.6144741225926047,0.6411970079424181,0.32078325789031253,8760.856445333333,10239.913246,7669.195312333333,6390.965495,3145.0844040792163,3483.6199034146402,1948.0786442181202,685.7255176825169,0.3589928020969361,0.34020013839232877,0.254013434901741,0.1072960757211093,0,0.09931414980421913,0.08707253536518814,0.542029034861753,"pos643",173]
[145.1103158929501,13.301688921666665,"C7H15NO2",6,"3-Dehydroxycarnitine",7,"Amino Acid Metabolism","LysineDegradation","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.4284371823441244,"d":"1.43"},{"v":0.7717403929142976,"d":"0.77"},{"v":0.7271041733120752,"d":"0.73"},1,0.30863347317015144,0.5157766368236202,0.44840344331205984,28580.14518333333,40824.94205666666,22056.452473333335,20780.742836666668,14293.484654757345,10986.648110597504,3705.4610237449283,4387.494770422655,0.5001193857857892,0.26911607358431994,0.16799895759415076,0.21113272056286272,0,0.4613242231124108,0.19519220982350316,0.2721075337257762,"pos3241",194]
[382.3233885712392,5.133578363333333,"C27H42O",11,"[ST (3:0)] cholest-5Z,7Z,24-trien-3beta-ol",6,"Lipids: Sterol lipids","Sterols","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8624552477731662,"d":"0.86"},{"v":0.8933895119352385,"d":"0.89"},{"v":0.7237726521480261,"d":"0.72"},1,0.8112252817608637,0.8553194223807581,0.5986089313100289,37040.669272,31945.919594666662,33091.745442666666,26809.023436333333,25143.34182020967,23746.492016322758,24603.68593802512,17709.434728095348,0.67880365863735,0.7433341195877551,0.7434991901727398,0.6605773899281377,0,0.021701222213692604,0.012600916353963015,0.11068437269802502,3049,85]
[116.0110008680668,5.812393648333333,"C4H4O4",3,"Maleic acid",10,"Carbohydrate Metabolism","Butanoate metabolism__Nicotinate and nicotinamide metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0383107989597593,"d":"1.04"},{"v":1.5108444074591154,"d":"1.51"},{"v":0.7206663551427519,"d":"0.72"},1,0.9458334494775079,0.5170028385413297,0.4755946507422192,22938.000003333334,23816.77311,34655.74902333334,16530.644856666666,12698.382703144685,16677.297152298575,24625.600140901242,2308.547393948895,0.5535958976937556,0.7002332799356535,0.7105776338673591,0.13965259153322612,0,0.0017575677726047517,0.17886045054900582,0.24645584953112637,2160,103]
[133.0375075612345,18.3167062,"C4H7NO4",4,"L-Aspartate",8,"Amino Acid Metabolism","Alanine and aspartate metabolism__Arginine and proline metabolism__Glycine, serine and threonine metabolism__Lysine biosynthesis__Arginine and proline metabolism__Histidine metabolism__beta-Alanine metabolism__Cyanoamino acid metabolism__Carbon fixation","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.7607090327790972,"d":"0.76"},{"v":0.8104955935949313,"d":"0.81"},{"v":0.7183103027573942,"d":"0.72"},1,0.3615463044385312,0.43969237479877266,0.28086778043241584,1553779.8333333333,1181974.3541666667,1259331.7083333333,1116096.0625,521851.04256941617,312427.90128246683,208884.84861077406,154707.65733749402,0.33585906534124976,0.26432714058566814,0.16586960149460814,0.13861500146408232,0,0.37368066415917656,0.27439966050488107,0.6466116347080998,346,47]
[733.5630165382539,7.8737120733333334,"C40H80NO8P",24,"[PC (16:0/16:0)] 1-hexadecanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine",5,"Lipids: Glycerophospholipids","Glycerophosphocholines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.7110929745079044,"d":"0.71"},{"v":0.8865041439757388,"d":"0.89"},{"v":0.7181977233973529,"d":"0.72"},1,0.5846389264404412,0.8420279059891363,0.5704169823425556,99301.33787666667,70612.48372333334,88031.04753,71317.99479333333,69770.89587935056,43796.047688940205,59456.81495430998,27491.038904619876,0.7026178838195187,0.620230947555073,0.6754073321011858,0.38547128230797767,0,0.12128524253985407,0.015115800624033825,0.13924330925240413,"pos2116",43]
[179.09461365525098,13.098238853333333,"C10H13NO2",5,"(-)-Salsolinol",7,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.165759151976407,"d":"1.17"},{"v":0.7208231670146309,"d":"0.72"},{"v":0.7128880672243358,"d":"0.71"},1,0.6026980004620509,0.37270440193504617,0.3619790480543861,9372.482258,10926.056969,6755.902343999999,6681.530761999999,3979.4272684542525,2491.3969345651353,511.82632268939193,717.0260959250527,0.42458626849440684,0.22802342525156713,0.075759875828275,0.10731464412362048,0,0.10949531935188832,0.4253057701667207,0.4428889426103861,"pos3572",146]
[111.99262971617532,14.277961221666667,"CH5O4P",2,"Hydroxymethylphosphonate",7,"Amino Acid Metabolism","Aminophosphonate metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9480766277973584,"d":"0.95"},{"v":0.7252179107830209,"d":"0.73"},{"v":0.7119013074120852,"d":"0.71"},1,0.8742022807931858,0.4195518914112907,0.41167895713257097,5982.989339,5672.332356666666,4338.971028666667,4259.297932666667,2717.8906104295743,1572.7876633846138,1372.2763838514152,1658.371424955411,0.45426967297318366,0.27727353837722923,0.3162676991353651,0.3893532340709342,0,0.009787219295694448,0.2915615164815406,0.29309217547538075,2631,205]
[189.0824910148349,8.492561086666667,"C8H15NO2S",1,"Prenyl-L-cysteine",7,"Amino Acid Metabolism",0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8336175553366189,"d":"0.83"},{"v":0.789299041970481,"d":"0.79"},{"v":0.7102558123340051,"d":"0.71"},1,0.6338509454538931,0.5909761151676514,0.42298980792127305,42704.59505333333,35599.300129999996,33706.69596333334,30331.186850000002,20985.75056973432,9761.913153815804,16316.633785596907,8747.188654138674,0.491416685804547,0.27421643454134403,0.48407692653549883,0.2883892640732149,0,0.09424216775297697,0.11457438739683438,0.29618258283688764,"pos3033",80]
[803.5684882738727,7.875397345,"C43H82NO10P",1,"[GP (18:0/18:0)] 1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphothreonine",7,"Lipids: Glycerophospholipids",0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9954304575731919,"d":"1.00"},{"v":1.016380225326149,"d":"1.02"},{"v":0.7083771010801674,"d":"0.71"},1,0.9801101116002945,0.9140030771043487,0.31320938004647303,77121.54166666667,76769.13150999999,78384.80989666666,54631.134116666675,14980.282470677292,17428.19415609017,11618.39022396363,28573.882063753426,0.19424251832808007,0.22702085868745256,0.14822247115582665,0.5230329284896944,0,0.0002351466950830245,0.004440359013173146,0.4859547406098234,1883,95]
[196.05839475199087,15.007352411666666,"C6H12O7",11,"D-Gluconic acid",10,"Carbohydrate Metabolism","Pentose phosphate pathway","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9293944497689596,"d":"0.93"},{"v":0.8758988925113169,"d":"0.88"},{"v":0.7027891885118789,"d":"0.70"},1,0.529382262605459,0.45659346055061056,0.32376836680784415,663727.625,616864.7708333334,581358.2916666666,466460.5989666667,64223.5678563502,97048.02820612409,151667.67718689077,263889.8651036845,0.096761932812952,0.15732464033408847,0.260885033138656,0.565728092979922,0,0.16215973553969165,0.25010208479553525,0.5275616338080841,1093,157]
[260.0297982610956,17.358064783333337,"C6H13O9P",46,"D-Glucose 6-phosphate",10,"Carbohydrate Metabolism","Starch and sucrose metabolism__Streptomycin biosynthesis__Inositol phosphate metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.6551141381885913,"d":"0.66"},{"v":0.40919710136219073,"d":"0.41"},{"v":0.7011055109203895,"d":"0.70"},1,0.17875525044075063,0.07136155534953285,0.45780617529764467,192230.1198,125932.66926666665,78660.00781666666,134773.59635666668,57923.016103795315,16687.111992179864,11865.860939999524,102688.42264205028,0.30132122980550374,0.13250820529218152,0.15084998424682788,0.7619327926094236,0,1.2096625850409564,3.689540490906866,0.23750035615980558,"pos2649",218]
[296.2351999066223,5.169844233333333,"C18H32O3",33,"[FA (18:1)] 9R,10S-epoxy-12Z-octadecenoic acid",8,"Lipids: Fatty Acyls","Fatty Acids and Conjugates","0c'5c",{"v":1,"d":"1.00"},{"v":0.7238126159988449,"d":"0.72"},{"v":1.068018650315839,"d":"1.07"},{"v":0.6996077132363678,"d":"0.70"},1,0.5566319412862137,0.9148557711583591,0.451270905984552,8280.313963666666,5993.395711333334,8843.529743666668,5792.971517000001,4605.074052214487,4116.122743395253,7122.690861658235,1258.706009120232,0.5561472756251963,0.6867764021674369,0.8054126653171694,0.21728158086509575,0,0.13709327405594643,0.004409431731909567,0.27146064057250785,"pos3715",40]
[195.08953638632656,14.115758678333332,"C10H13NO3",6,"L-Tyrosine methyl ester",5,"Amino Acid Metabolism",0,"0c'2c'5c",{"v":1,"d":"1.00"},{"v":1.2208878581954699,"d":"1.22"},{"v":0.7668225185706042,"d":"0.77"},{"v":0.6993414504356822,"d":"0.70"},1,0.4411517785937744,0.4231095566367241,0.3218526413715666,10105.957031333333,12338.240235000001,7749.475423333333,7067.514648333334,4043.5460637757833,652.8391005179892,1329.6239679105342,847.0865309029418,0.40011510550053236,0.05291184869833175,0.17157599647417351,0.1198563530537149,0,0.29702852770718463,0.3064883044852639,0.5409086760756492,"pos1709",193]
[437.29057633850306,7.397007411666666,"C21H44NO6P",1,"[PE (16:1)] 1-(1Z-hexadecenyl)-sn-glycero-3-phosphoethanolamine",5,"Lipids: Glycerophospholipids","Glycerophosphoethanolamines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.7316242488126136,"d":"0.73"},{"v":1.2308483998707063,"d":"1.23"},{"v":0.6954821312790476,"d":"0.70"},1,0.538608735235377,0.7588126252398417,0.48742591118473366,12087.945638333333,8843.834147333333,14878.428546666664,8406.950195333333,7366.626657474745,3154.995588294122,12456.022886926581,2883.50177336807,0.6094192411085697,0.35674522336507664,0.8371867262633194,0.34299022908077786,0,0.16387519614536056,0.03718272477379819,0.21651236903101634,"pos2854",32]
[858.52698887397,4.352995385,"C45H79O13P",15,"PI(16:0/20:4(5Z,8Z,11Z,14Z))",5,"Lipids: Glycerophospholipids","Glycerophosphoinositols","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.033250751648071,"d":"1.03"},{"v":0.88468959087142,"d":"0.88"},{"v":0.6951327638469836,"d":"0.70"},1,0.9013301986808412,0.6244633039439794,0.23415198399007683,18290.058916666665,18898.217123333332,16181.024739999999,12714.019205666666,5659.820049112797,5622.348638232503,3807.628073613664,3522.3401481629885,0.30944788504510135,0.297506828371163,0.23531439663404558,0.2770437963939109,0,0.005811298322510896,0.09559150514329995,0.699637912774585,1156,167]
[276.09575099719945,17.425129533333333,"C10H16N2O7",2,"GammaGlutamylglutamicacid",5,"Peptide",0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8238355549453893,"d":"0.82"},{"v":0.7901639142456475,"d":"0.79"},{"v":0.6929744731732109,"d":"0.69"},1,0.7529361721693724,0.7006329932596744,0.5622226490209463,20669.76399733333,17028.486493333334,16332.501626666666,14323.618816666667,15937.284938602232,9168.45706853771,7644.611643342976,1615.0934158563846,0.7710433917222446,0.5384187885474829,0.46806128161416144,0.11275735807609563,0,0.03922082998778295,0.06021001526526209,0.15694732349498036,"pos1995",81]
[765.5302457583109,5.773778703333333,"C43H76NO8P",28,"PE(20:2(11Z,14Z)/18:3(6Z,9Z,12Z))",5,"Lipids: Glycerophospholipids","Glycerophosphoethanolamines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0790153887884357,"d":"1.08"},{"v":0.9263730312779286,"d":"0.93"},{"v":0.6921634849759305,"d":"0.69"},1,0.8487748940491862,0.8439224779910479,0.3544870519417235,57577.05403666667,62126.52734666666,53337.83007999999,39852.73437666667,25032.31971139823,29490.920517150134,24406.432413591927,12580.385743870194,0.4347620789256942,0.4746912756380297,0.4575820271838087,0.31567183383120306,0,0.013832301506950853,0.01470273457584508,0.4002525894130977,"pos2901",180]
[106.02659149631589,9.504358781666667,"C3H6O4",2,"D-Glycerate",8,"Carbohydrate Metabolism","Glycine, serine and threonine metabolism__Glycerolipid metabolism__Glyoxylate and dicarboxylate metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.1560812494751431,"d":"1.16"},{"v":0.9832537505322467,"d":"0.98"},{"v":0.6889659546661571,"d":"0.69"},1,0.4424464984044042,0.8995883327783133,0.25207062642598366,208519.63540000003,241065.64063333333,205027.71356666667,143662.92967,23226.418463918057,58081.310505532936,37886.11058532997,71386.31744895528,0.11138720063155287,0.24093566529406824,0.18478531475702648,0.49690144571694833,0,0.2707048644106743,0.0061744837867292,0.7464133715773117,1541,184]
[309.16884773997,16.442908414999998,"C15H23N3O4",2,"Pro-Pro-Pro",5,"Peptide(tri-)","Nonpolar peptide","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.6598303843834924,"d":"0.66"},{"v":0.7650804145291493,"d":"0.77"},{"v":0.6870005428284606,"d":"0.69"},1,0.3881423201434613,0.5510053690700165,0.4286917844848296,4887.812988000001,3225.127522666667,3739.5699870000003,3357.9301760000003,2594.102444200952,1037.2066513629252,1488.0482124859486,1274.4966584740546,0.5307286613808048,0.3216017487907952,0.3979196051040369,0.37954829066524776,0,0.35419147590950767,0.147418699986055,0.2801799004299741,"pos2465",225]
[320.0506218541885,17.315092866666664,"C8H17O11P",1,"octulose 8-phosphate",5,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8633899999350693,"d":"0.86"},{"v":0.7931261267490851,"d":"0.79"},{"v":0.6850784679742788,"d":"0.69"},1,0.5193140864262579,0.3560539805854376,0.20393831364692847,147937.27343333335,127727.5625,117332.91668000001,101348.64064,44275.952367294565,15088.72360136864,15914.271264052064,22869.30896877164,0.2992886872911521,0.1181320875936127,0.13563347536527004,0.22564988365266384,0,0.18666677433964884,0.4231191283643509,0.8740158963347086,449,75]
[687.4835740744388,5.866660195,"C37H70NO8P",9,"[PE (16:1/16:1)] 1,2-di-(9Z-hexadecenoyl)-sn-glycero-3-phosphoethanolamine",7,"Lipids: Glycerophospholipids","Glycerophosphoethanolamines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.015594862667015,"d":"1.02"},{"v":0.9131844456257823,"d":"0.91"},{"v":0.6844495729728073,"d":"0.68"},1,0.9781860695759846,0.8754878822569112,0.5456192456120781,69221.38803333334,70300.88607333333,63211.89485666666,47378.549479999994,45747.07583689842,45146.70842396905,42308.159842027315,33896.39543826234,0.6608806488374527,0.6421925945126059,0.6693069387962711,0.7154375938117543,0,0.00028208915805885064,0.009301081084372992,0.14717607471876137,"pos3027",164]
[86.03673620752014,6.03264567,"C4H6O2",7,"Diacetyl",6,"Carbohydrate Metabolism","Butanoate metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.6788825969366692,"d":"0.68"},{"v":0.5449239995357308,"d":"0.54"},{"v":0.6791795927959745,"d":"0.68"},1,0.41023367195791616,0.26012278059178323,0.44615431428879493,7888.784506333333,5355.558512333333,4298.788004666666,5357.9014486666665,4042.1078506628337,2250.9221361320797,1304.9343745220826,3216.6153849631573,0.5123866480847231,0.4202964323792605,0.30355867121278735,0.6003498600676248,0,0.29979668736733645,0.714357581829892,0.24003406199638155,1806,217]
[414.3129542055549,5.243093533333334,"C27H42O3",28,"[ST hydroxy(3:0)] (5Z,7E)-(1S,3R)-1,3-dihydroxy-9,10-seco-5,7,10(19)-cholestatrien-22-one",5,"Lipids: Sterol lipids","Secosteroids","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.176195454852308,"d":"1.18"},{"v":0.940591192391591,"d":"0.94"},{"v":0.6786111971902585,"d":"0.68"},1,0.6375080190519181,0.8970188350031073,0.24314024110895494,8004.273274333333,9414.589844666667,7528.748943333333,5431.789469333334,2570.31071353185,3977.842094034923,5242.550565104223,1930.1259077041009,0.3211173113958842,0.4225188945738679,0.6963375461930462,0.3553388655066915,0,0.08867664843793528,0.00663296744458541,0.6405098479467702,"pos2155",171]
[163.0843911940785,16.282927845,"C6H13NO4",9,"Bicine",7,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0205816749341543,"d":"1.02"},{"v":1.0914664213337624,"d":"1.09"},{"v":0.6764859941983572,"d":"0.68"},1,0.966607926058318,0.8596216516487156,0.4423782516349779,18655.958009333335,19039.928872666667,20362.351724999997,12620.494301666666,10131.465954599706,10960.370515816845,11926.604264436859,6526.714143861757,0.5430686512872223,0.5756518624159006,0.5857184094209462,0.5171520217714324,0,0.0006618011334750827,0.011890128902162636,0.25079639580688523,2357,96]
[169.99814480605613,14.944588838333335,"C3H7O6P",7,"DL-Glyceraldehyde 3-phosphate",6,0,"superpathway of glycolysis and Entner-Doudoroff __ D-galactonate degradation __ Entner-Doudoroff pathway III (semi-phosphorylative) __ superpathway of gluconate degradation __ Entner-Doudoroff pathway I __ pentose phosphate pathway","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.7124930798365824,"d":"0.71"},{"v":0.46560904688753885,"d":"0.47"},{"v":0.6726739920421458,"d":"0.67"},1,0.3900388087260469,0.17707296413381177,0.3931217263448066,109512.49090666667,78026.89192666666,50990.006513333334,73666.20443666667,49611.10988551749,17636.05354378352,3744.854902324623,41523.63323374227,0.4530178199288623,0.22602532419667198,0.07344291868928049,0.5636727662471269,0,0.3575895776760102,1.3836303986640872,0.3070037345829978,1094,215]
[717.5313779346626,5.950249146666667,"C39H76NO8P",17,"[PE (16:0/18:1)] 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine",5,"Lipids: Glycerophospholipids","Glycerophosphoethanolamines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0613458758430985,"d":"1.06"},{"v":0.9590242746151384,"d":"0.96"},{"v":0.6614428603550131,"d":"0.66"},1,0.8700063565640999,0.886797591351817,0.26330858988023526,44550.48111666667,47283.4694,42724.99283666667,29467.59766,17122.985127255466,20968.122250068773,11577.215048099122,4803.37321628028,0.38435017306355485,0.44345566254215624,0.2709705556267182,0.16300525314964817,0,0.010191902258531187,0.007800058382102765,0.7193033884208153,"pos2792",182]
[493.31670751274925,9.934075871666666,"C24H48NO7P",3,"[PC (16:1)] 1-(9Z-hexadecenoyl)-sn-glycero-3-phosphocholine",5,"Lipids: Glycerophospholipids","Glycerophosphocholines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8582951434058811,"d":"0.86"},{"v":0.8666904348553535,"d":"0.87"},{"v":0.6598681962065165,"d":"0.66"},1,0.7427116154856712,0.7228817320200431,0.3711223010354816,2564.953084666666,2201.4867756333333,2223.020304333333,1692.5309653333334,1313.9440340406902,1213.3892726321171,788.3140362853653,434.3988626173976,0.5122682523495148,0.5511680951538053,0.3546139613519071,0.2566563752834179,0,0.041299646286373407,0.049797106606200695,0.39742048355088294,"pos3367",86]
[207.11073767820534,18.269385783333334,"C8H17NO5",3,"N-Ethylglycocyamine",5,0,0,"0c'2c",{"v":1,"d":"1.00"},{"v":1.4755493421177477,"d":"1.48"},{"v":1.0619324613897387,"d":"1.06"},{"v":0.6597277662580893,"d":"0.66"},1,0.3801506041396745,0.922478194878336,0.5150094759566866,5040.017781666666,7436.794922,5352.1584883333335,3325.039673,3607.615538744854,1346.586808858213,3770.34940058411,1374.7279673500225,0.7157942084783406,0.18107085417599109,0.7044539896945764,0.41344708711691286,0,0.3874068409721235,0.003578050016720044,0.1973294812934309,395,188]
[805.58242536362,7.877810188333333,"C43H84NO10P",1,"[PS (18:0/19:0)] 1-octadecanoyl-2-nonadecanoyl-sn-glycero-3-phosphoserine",5,"Lipids: Glycerophospholipids","Glycerophosphoserines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.803905754242353,"d":"0.80"},{"v":0.9323199845282903,"d":"0.93"},{"v":0.6581938342222602,"d":"0.66"},1,0.3933946651678937,0.7951824658929988,0.2621632289828536,19396.227540000004,15592.738930000001,18083.490560000002,12766.477374,5843.623339939184,3193.5155624094095,5745.279679574066,6561.153265442648,0.3012762831271252,0.20480786452886562,0.317708556349315,0.5139360743947259,0,0.3262159051049522,0.025660759372162414,0.5693715751124082,1886,440]
[398.31853048794216,5.184545389999999,"C27H42O2",10,"[ST (4:0/2:0)] (5Z,7E,22E)-(1S,3R)-9,10-seco-5,7,10(19),22-cholestatetraene-1,3-diol",5,"Lipids: Sterol lipids","Secosteroids","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.080945491189781,"d":"1.08"},{"v":0.9454474508599225,"d":"0.95"},{"v":0.657944998230832,"d":"0.66"},1,0.8531639387418872,0.8951144595259249,0.3180700132753641,17748.66992033333,19185.344725,16780.43473233333,11677.648599333334,7485.871750065234,10063.252997399039,9263.72444510822,5094.184169190277,0.4217708585300371,0.5245281302809136,0.552055092306902,0.43623372683787554,0,0.013121031332883032,0.006608722017935747,0.44953963557286764,"pos2148",181]
[116.01092046803763,9.254737006666666,"C4H4O4",3,"Formylpyruvate",7,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9041239637736189,"d":"0.90"},{"v":0.9406963919741662,"d":"0.94"},{"v":0.6507195567408514,"d":"0.65"},1,0.6930254209149267,0.7938704494929867,0.3262452434306433,32397.73763,29291.57096333333,30476.434896666673,21081.84147,10583.05474786808,6655.709495117776,4666.8027148301335,13779.64781745656,0.32666030167699955,0.22722268817364813,0.15312823598473324,0.6536263844439468,0,0.06172937425570207,0.027593074909629773,0.42417389505278974,2251,91]
[314.1588891710819,16.212037595,"C13H22N4O5",2,"Ala-Gln-Pro",5,"Peptide(tri-)","Polar peptide","1c'5c",{"v":1,"d":"1.00"},{"v":0.5064990487389938,"d":"0.51"},{"v":0.7128842731356868,"d":"0.71"},{"v":0.6456441447711935,"d":"0.65"},1,0.06899460881243434,0.1487809643182392,0.10036803384065504,6079.2587889999995,3079.138793666667,4333.807983000001,3925.0378416666663,165.06316741043253,1470.0748276748648,658.9843322080385,1304.7678593036064,0.027151857346343435,0.47743051748709453,0.1520566519774299,0.33242172736596354,0,4.112986863602807,6.601424900859017,2.6829865015773033,"pos3317",230]
[131.05833355588064,17.23180155,"C5H9NO3",14,"L-Glutamate 5-semialdehyde",8,"Amino Acid Metabolism","Arginine and proline metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8529517239814345,"d":"0.85"},{"v":0.7950997869923109,"d":"0.80"},{"v":0.6396688765640252,"d":"0.64"},1,0.7876001654602774,0.7017224280037349,0.4752803281843879,582070.1458333334,496477.7343666667,462803.8489666667,372332.15626666666,406251.00026845286,312232.1080249312,287899.93497916375,163391.5948751378,0.6979416538995223,0.628894482898072,0.6220776590816548,0.43883288651038693,0,0.02790574554605252,0.05737371373805852,0.22942935237260864,"pos1804",71]
[384.3392356493919,5.166478548333333,"C27H44O",28,"[ST (2:0)] 5alpha-cholesta-8,24-dien-3beta-ol",6,"Lipids: Sterol lipids","Sterols","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0044477295963916,"d":"1.00"},{"v":0.93882330671151,"d":"0.94"},{"v":0.6392578471045809,"d":"0.64"},1,0.9939395176121312,0.9147166919618636,0.47043929603979984,25934.858561,26050.209798999993,24348.249673333336,16579.061848666668,18012.15648773644,16928.91497346645,15983.091691844043,6524.56648618318,0.6945153159548183,0.6498571452624659,0.6564369885425082,0.3935425626455397,0,2.17763390397651e-05,0.004340991169952203,0.23849886635948125,"pos2147",162]
[748.5050693729747,4.687277786666667,"C43H73O8P",1,"[GP (18:0/22:6)] 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphate",5,"Lipids: Glycerophospholipids","Glycerophosphates","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9386542016250523,"d":"0.94"},{"v":0.6862197910437877,"d":"0.69"},{"v":0.6364346946757652,"d":"0.64"},1,0.9207853895849764,0.5624756625840737,0.496526355779072,19461.514811,18267.632647333336,13354.876627,12385.983236666667,14254.099939950647,13347.327657117057,8096.681905879965,6767.910988484064,0.7324249976622565,0.7306544813328874,0.6062715614692114,0.5464169343010877,0,0.00373784563103599,0.13876474393806457,0.20106974836540392,2255,207]
[145.07380987744526,15.205724895,"C6H11NO3",9,"[FA oxo,amino(6:0)] 3-oxo-5S-amino-hexanoic acid",8,"Amino Acid Metabolism","Lysine degradation","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.49491403289634567,"d":"0.49"},{"v":0.6374410189909803,"d":"0.64"},{"v":0.6328875971711607,"d":"0.63"},1,0.04420255879787852,0.02494884349573858,0.28563503562830683,9203.815429,4555.097412,5866.889485666667,5824.980631666666,1257.3424932231337,2163.674145865447,1011.8394784421322,4081.1579572044043,0.13661100691582911,0.4750006311973569,0.1724660880206021,0.7006303051065574,0,3.4508484225091127,4.274945137853919,0.6260171393752595,"pos3861",229]
[301.1637096980152,17.306203666666665,"C13H23N3O5",2,"Val-Pro-Ser",5,"Peptide(tri-)","Hydrophobic peptide","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0421548769619235,"d":"1.04"},{"v":0.778704961980141,"d":"0.78"},{"v":0.6267934090292645,"d":"0.63"},1,0.8995189316839798,0.3855184672011328,0.19248312397239553,11299.683104999998,11776.019855999999,8799.119302666666,7082.566894333333,3824.436840840208,4774.06460673636,1843.104887182815,2302.856725349574,0.33845522970001984,0.40540561795197094,0.20946470024838085,0.3251443664008396,0,0.006063836645476882,0.3469287544715642,0.8923504981919863,"pos1809",178]
[386.35546608447754,5.188169436666667,"C27H46O",14,"[ST] cholest-7-en-3beta-ol",8,"Lipids: Sterol lipids","Sterols","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.887341332751693,"d":"0.89"},{"v":0.7175778249284238,"d":"0.72"},{"v":0.6249737948845274,"d":"0.62"},1,0.3796131438633984,0.09141630536246968,0.04383463659859392,8783.110187333334,7793.616699333333,6302.565104333335,5489.213704666666,1529.1651577731827,386.06896935878956,1099.5160108315815,1083.5179496560006,0.1741029231283568,0.04953656104127035,0.17445531979917323,0.1973903746423364,0,0.39362354324568666,1.7345969986280245,3.0890235068346206,3866,66]
[141.0190541900914,19.734361216666667,"C2H8NO4P",2,"Ethanolamine phosphate",10,"Amino Acid Metabolism","Glycine, serine and threonine metabolism__Glycerophospholipid metabolism__Sphingolipid metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8294226344281601,"d":"0.83"},{"v":0.7950162167011887,"d":"0.80"},{"v":0.6213146749852464,"d":"0.62"},1,0.4375659983168291,0.3287814604641083,0.16381367210150913,14494.810870000001,12022.324217333333,11523.609699666667,9005.838704666667,3398.228971440895,3625.294619760597,3141.00182940097,4340.989321428294,0.23444451962282792,0.301546901765782,0.27257100086371605,0.48201943914217227,0,0.2475905905116885,0.412258202445521,0.9913354924582697,2499,73]
[145.03735367438128,10.366572231666668,"C5H7NO4",2,"2-Oxoglutaramate",8,"Amino Acid Metabolism","Glutamate metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.923298615296318,"d":"0.92"},{"v":0.9159326736909729,"d":"0.92"},{"v":0.6190972184927982,"d":"0.62"},1,0.8682082792909626,0.7970068500085481,0.24938744117271916,15072.515949999999,13916.433105666665,13805.409833333333,9331.352700333335,6254.514627778914,9315.505053774716,4914.392016944431,1555.2468226523722,0.4149615531028125,0.6693888428911797,0.3559758150082999,0.166668957073803,0,0.010615990092090119,0.02537620960518267,0.793518154113448,2426,160]
[465.3219125539673,9.992436105,"C23H48NO6P",3,"[PC (15:1)] 1-(1Z-pentadecenyl)-sn-glycero-3-phosphocholine",7,"Lipids: Glycerophospholipids","Glycerophosphocholines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.6654626567309054,"d":"0.67"},{"v":0.6233602835367354,"d":"0.62"},{"v":0.6175573901319927,"d":"0.62"},1,0.5502579497068711,0.49108940259144673,0.4692833012754545,12030.496420333331,8005.846109666666,7499.333659666667,7429.521971333333,8898.06501166067,5625.53847826582,4647.394190867002,2666.1529321027638,0.7396257561426655,0.7026788176047075,0.6197076169396057,0.35885928359725744,0,0.1461602790256628,0.20373776809266916,0.24534076379344813,3575,54]
[801.5528676024012,7.843355531666666,"C43H80NO10P",1,"[PG (17:0/20:4)] 1-heptadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-rac-glycerol) (ammonium salt)",5,"Lipids: Glycerophospholipids","Glycerophosphoglycerols","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.1306281471586674,"d":"1.13"},{"v":0.8823387270066863,"d":"0.88"},{"v":0.616548453152598,"d":"0.62"},1,0.5437196782210381,0.6001408444241836,0.23725333181126002,14349.365233333332,16223.796226666665,12661.000653333334,8847.078938333334,2427.0692756279172,4136.012455396053,4401.235634300988,5799.662197802277,0.1691412293269863,0.25493493616480395,0.3476214680663688,0.6555454334959118,0,0.1527786741480225,0.11284248357063066,0.7659409605884143,1887,169]
[284.23531020501576,5.1450484266666665,"C17H32O3",7,"[FA methoxy(16:1)] 2-methoxy-5Z-hexadecenoic acid",5,"Lipids: Fatty Acyls","Fatty Acids and Conjugates","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0369229823318395,"d":"1.04"},{"v":0.7949951568538661,"d":"0.79"},{"v":0.6042611193921346,"d":"0.60"},1,0.9266104001653511,0.5759982577121932,0.29730029332390223,10668.793295000001,11062.716961333334,8481.638999,6446.736979,5262.853099903573,4538.5338147663215,3098.1320878667207,1558.0764728846657,0.4932941293716922,0.41025489765574863,0.3652751653580158,0.24168451077809447,0,0.0032130225658369435,0.1282614253274986,0.5917220371946693,"pos2308",179]
[696.4741347161278,4.6587901700000005,"C39H69O8P",4,"[GP (18:2/18:2)] 1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate",5,"Lipids: Glycerophospholipids","Glycerophosphates","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8031406809770028,"d":"0.80"},{"v":0.5477525011321885,"d":"0.55"},{"v":0.6028572643202029,"d":"0.60"},1,0.417484181629558,0.1122175026880637,0.14849771970864944,9075.916340666667,7289.237630333333,4971.355875666667,5471.482096333333,2803.2157768491084,1870.369571470016,1128.7159646323166,1888.9565804635408,0.30886311328021776,0.25659330458465035,0.22704388759554534,0.3452367287703288,0,0.2810968824093858,1.8448732618871064,1.1370336510327002,2268,61]
[507.3691718041826,9.604432395,"C26H54NO6P",6,"[PC (18:1)] 1-(11Z-octadecenyl)-sn-glycero-3-phosphocholine",7,"Lipids: Glycerophospholipids","Glycerophosphocholines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.831358918988162,"d":"0.83"},{"v":0.7031627789129063,"d":"0.70"},{"v":0.5777672757533148,"d":"0.58"},1,0.76366877689466,0.5893182532360481,0.438221533779088,28127.902344666665,23384.38248666667,19778.493977666665,16251.381510333333,20664.08192394404,14664.299151212579,12715.950820626344,9920.85266570752,0.7346471013279153,0.6270979855710914,0.6429180520511242,0.6104621111380231,0,0.035045748042998974,0.11841796694404104,0.26845134761928163,"pos3310",77]
[763.513896422688,5.749986098333333,"C43H74NO8P",24,"[PE (16:0/22:6)] 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine",7,"Lipids: Glycerophospholipids","Glycerophosphoethanolamines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.940235474999584,"d":"0.94"},{"v":0.8672504036025965,"d":"0.87"},{"v":0.5776885555723129,"d":"0.58"},1,0.9128408679749797,0.8095808323043974,0.4095761457165972,83718.47981666667,78715.08463666668,72604.88541,48363.20768,57047.72830198549,47462.388257646024,48149.11849433469,28814.067134906367,0.6814233658675253,0.6029643298577783,0.6631663726543534,0.5957848645101773,0,0.004545743698699201,0.022163437338237214,0.3060193342426564,2899,159]
[817.5622656020494,7.450848981666667,"C47H80NO8P",12,"PE(20:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",5,"Lipids: Glycerophospholipids","Glycerophosphoethanolamines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.6691497352953815,"d":"0.67"},{"v":0.7846476068385827,"d":"0.78"},{"v":0.5770956066679171,"d":"0.58"},1,0.45718029142861294,0.6497976567443855,0.3536484477969968,59515.39713666667,39824.71224,46698.613933333334,34346.07421666667,36214.12299566174,15851.845315656921,26719.9969150998,12762.055389993951,0.6084832621128674,0.3980404232459288,0.5721796572644556,0.3715724629687394,0,0.24810406891659778,0.08110409469884525,0.4296823841446551,"pos1034",45]
[759.5774275272274,7.822290801666667,"C42H82NO8P",20,"[PC (16:0/18:1)] 1-hexadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine",5,"Lipids: Glycerophospholipids","Glycerophosphocholines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.9963299793557289,"d":"1.00"},{"v":0.9436742220136549,"d":"0.94"},{"v":0.5706735094527883,"d":"0.57"},1,0.992699129479521,0.8882301809987919,0.2032589314189382,668720.6979333333,666266.4791666666,631054.4843666666,381621.18753333326,262331.5023325927,346644.5135444187,345482.0046123333,182889.62113034652,0.3922885939426167,0.5202790840955778,0.547467791087901,0.47924388662087,0,3.187206178679914e-05,0.007539465257235142,0.805993993938211,"pos1221",161]
[729.531251726158,7.8694241,"C40H76NO8P",14,"[PC (14:0/18:2)] 1-tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",7,"Lipids: Glycerophospholipids","Glycerophosphocholines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.946498583864237,"d":"0.95"},{"v":0.8137691497427718,"d":"0.81"},{"v":0.5690906119758397,"d":"0.57"},1,0.9241465140578147,0.7076200674668841,0.39871856337498135,872351.1302,825679.1093666666,709892.4375,496446.83854333335,534502.9539803878,591313.2093458264,447077.0080508319,430349.37989704387,0.6127153797093662,0.7161537728614576,0.6297813364870954,0.8668589393373284,0,0.0034284971013203843,0.05435417839871737,0.30007610525659817,"pos1689",156]
[836.5417442705597,4.445796316666667,"C43H81O13P",8,"[PI (16:0/18:1)] 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)",5,"Lipids: Glycerophospholipids","Glycerophosphoinositols","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0376125118734483,"d":"1.04"},{"v":0.8757569128502163,"d":"0.88"},{"v":0.5676167637294001,"d":"0.57"},1,0.936366427112185,0.792448470502122,0.32607342453194454,30560.176106666662,31709.621093333335,26763.285483333337,17346.46826066667,16495.02951262167,16639.445386895797,16569.880068247843,11557.358703855889,0.5397557087055955,0.5247443776738818,0.6191272771262194,0.6662658087042619,0,0.002406788577319188,0.026372376336580457,0.4304163682643813,1456,166]
[185.9929050699034,16.411800073333335,"C3H7O7P",3,"2-Phospho-D-glycerate",6,"Carbohydrate Metabolism","Glycolysis / Gluconeogenesis","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.6032030089003347,"d":"0.60"},{"v":0.7008944887981545,"d":"0.70"},{"v":0.5674943727740813,"d":"0.57"},1,0.5740410667790925,0.6627605603987348,0.5324337266247314,14547.143717,8774.880861,10196.012859,8255.422199333334,14468.28245874989,6047.134154548787,4979.415668962414,3093.1508544101043,0.9945789180484996,0.6891414539227881,0.4883689082999826,0.37468112226409106,0,0.13549878030347798,0.08086396948076219,0.18084047678887277,1958,48]
[479.33763943473343,9.85512961,"C24H50NO6P",5,"[PC (16:1)] 1-(1Z-hexadecenyl)-sn-glycero-3-phosphocholine",7,"Lipids: Glycerophospholipids","Glycerophosphocholines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.755387536958278,"d":"0.76"},{"v":0.7023540850443731,"d":"0.70"},{"v":0.5532563636604966,"d":"0.55"},1,0.6261328678778856,0.5439841516616224,0.35953760627194453,19317.02897,14591.842935,13567.394208,10687.269204666667,12585.458606603304,8865.69233519224,7716.11407479662,4624.662759807849,0.6515214439109114,0.6075786571089651,0.5687248381304364,0.4327263280491203,0,0.09421064554442624,0.15169076533484538,0.41424088259299197,"pos3453",82]
[190.05889988618156,21.185444366666665,"C6H10N2O5",5,"Asp-Gly",7,"Peptide(di-)","Acidic peptide","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.8830999169114876,"d":"0.88"},{"v":0.9199991555529821,"d":"0.92"},{"v":0.550066585931311,"d":"0.55"},1,0.5112675573685098,0.652933720950639,0.06673601608401862,5169.410563,4565.106038666667,4755.853352666666,2843.5200196666665,1109.425951314291,932.6941453120161,971.1646255780291,112.94956947257695,0.21461362718121002,0.2043094152495149,0.20420407307838562,0.03972174230931476,0,0.173835509807401,0.07867093596608082,4.350143449509671,"pos4008",90]
[720.4739666064037,4.66158888,"C41H69O8P",1,"[GP (16:0/22:6)] 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphate",5,"Lipids: Glycerophospholipids","Glycerophosphates","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.873263826800357,"d":"0.87"},{"v":0.6128122349480615,"d":"0.61"},{"v":0.542068765292884,"d":"0.54"},1,0.8633067839511874,0.5532042458384927,0.48760230464937193,11274.242351333332,9845.38802,6908.993652666667,6111.414631,9984.731189364273,9050.663415207246,5517.6439157736695,5453.018168970083,0.8856232532719542,0.9192795039486159,0.7986175980410725,0.8922677478483922,0,0.011241847016838015,0.14642312761222034,0.20593939338948294,2259,65]
[698.4896416514918,4.684858321666667,"C39H71O8P",2,"1-18:0-2-18:3-phosphatidate",5,0,0,"0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.7953829117474658,"d":"0.80"},{"v":0.6495750558588743,"d":"0.65"},{"v":0.5334905901083642,"d":"0.53"},1,0.5450425292557061,0.30569318071437235,0.2017939073806647,11215.722818,8920.794272333333,7285.453776000001,5983.482584666665,4968.254380250691,3240.7319627783086,2160.864528703707,2068.3861844324983,0.4429722863939888,0.36327841040220055,0.29659985433194336,0.34568266142078635,0,0.14968205281049485,0.5262519727881706,0.9452576630649555,2266,78]
[176.0685139292348,6.11931412,"C7H12O5",7,"(2S)-2-Isopropylmalate",6,"Amino Acid Metabolism","Valine, leucine and isoleucine biosynthesis__Pyruvate metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.5964754186965604,"d":"0.60"},{"v":0.5789616097624913,"d":"0.58"},{"v":0.5286298468394267,"d":"0.53"},1,0.312245240472811,0.29601190169236297,0.2570471896809614,10946.640299,6529.401855666666,6337.684489,5786.720784666667,5710.162937520506,2134.8626872593823,2158.49239119724,2775.911715437229,0.5216361167948619,0.3269614482996786,0.34058060083988506,0.4797037594750876,0,0.525029753451578,0.5700374361035163,0.660473377386906,2447,53]
[755.5468043590488,7.849414881666666,"C42H78NO8P",17,"[PC (16:0/18:3)] 1-hexadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine",5,"Lipids: Glycerophospholipids","Glycerophosphocholines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.0652289220947135,"d":"1.07"},{"v":0.9809464056818787,"d":"0.98"},{"v":0.5281986864670344,"d":"0.53"},1,0.7636721825473247,0.9361741241779424,0.06042838257545562,412274.3021,439166.5104333333,404418.9948,217762.7448333333,25958.867262811524,134163.92081987442,149178.28073613977,93749.6384060726,0.06296503839939803,0.3054967025775543,0.36887060858729914,0.43051275128730004,0,0.038727526131731235,0.002691285456306455,3.9982368905943133,"pos1224",449]
[109.0197924049561,17.278428716666667,"C2H7NO2S",1,"Hypotaurine",6,"Amino Acid Metabolism","Taurine and hypotaurine metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.7993008164882658,"d":"0.80"},{"v":0.7347852475339318,"d":"0.73"},{"v":0.5264871920785633,"d":"0.53"},1,0.706585932022519,0.628046777582667,0.37265835119016166,16349.107506333334,13067.854978666668,12013.083006,8607.595704,11654.757657165223,7548.207174387756,8112.672067779735,4396.550815228349,0.7128681276730483,0.577616386676332,0.6753197379663335,0.5107757109439105,0,0.0558409041818749,0.0932368862001821,0.38624537693553535,"pos1808",72]
[713.5002264199348,5.841448126666666,"C39H72NO8P",12,"[PE (16:0/18:3)] 1-hexadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine",5,"Lipids: Glycerophospholipids","Glycerophosphoethanolamines","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":1.1559697161696474,"d":"1.16"},{"v":0.975392961143356,"d":"0.98"},{"v":0.5239364712689494,"d":"0.52"},1,0.4421171447477157,0.8939502295284161,0.019887981841583646,36916.30859333334,42674.13476666666,36007.90755333333,19341.800456666664,3666.838637534115,10331.803505175747,10043.180065452972,6127.417398748226,0.09932842088648873,0.24210926739740385,0.278915958961999,0.31679664013058567,0,0.2758303240105454,0.007218825939900834,6.057218758173139,"pos2793",183]
[216.11124731959487,14.009319966666668,"C9H16N2O4",3,"gamma-Glutamyl-gamma-aminobutyraldehyde",8,"Amino Acid Metabolism","Arginine and proline metabolism","0c'1c'2c'5c",{"v":1,"d":"1.00"},{"v":0.715984295253375,"d":"0.72"},{"v":0.5903917836157241,"d":"0.59"},{"v":0.5215626529571924,"d":"0.52"},1,0.4155773036364564,0.18778110529875394,0.17372867215214857,9742.463705666667,6975.451010333333,5751.870524000001,5081.305216666667,3435.8669202790675,3994.854923184475,2560.051079727733,3472.1021375759456,0.35266920402080726,0.5727020256133337,0.44508148593501484,0.6833091084919403,0,0.2757652427003289,0.8674108950098379,0.9105525593628542,"pos3784",466]
[254.0779479087401,24.165569116666667,"C6H15N4O5P",1,"L-Arginine phosphate",8,"Amino Acid Metabolism","Arginine and proline metabolism","0c'1c'2c",{"v":1,"d":"1.00"},{"v":0.6072907360382974,"d":"0.61"},{"v":0.5747382037379335,"d":"0.57"},{"v":0.5178271255474047,"d":"0.52"},1,0.2000208713935283,0.17577333668060213,0.14891479367453933,27039.567056666667,16420.87858,15540.6722,14001.821285,10001.309679050211,4873.434737790662,5398.628048333962,1426.292381622533,0.3698768422619535,0.2967828252336217,0.34738703569939283,0.10186477548820771,0,0.9109684713560469,1.0236368367495763,1.6655102224248521,"pos3416",51]
[550.4962507985497,5.103403170000001,"C35H66O4",1,"1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycerol",5,"Lipids: Glycerolipids","Diradylglycerols","0c'1c'2c",{"v":1,"d":"1.00"},{"v":1.0195912914131484,"d":"1.02"},{"v":0.8578839440014764,"d":"0.86"},{"v":0.5106277620494433,"d":"0.51"},1,0.7846421041226092,0.14409243010440004,0.005969786661712758,35954.072916666664,36658.45963666667,30844.421876666664,18359.14779,3831.802678057626,1077.7881789809437,2880.051416503129,4195.804533844493,0.1065749264885475,0.02940080378889991,0.09337349320467712,0.22854026678351028,0,0.03131469526636154,1.1362697583419799,9.588277523741707,"pos1903",165]
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[287.0576675537555,5.2873766416666665,"C10H13N3O5S",1,"Nifurtimox",3,0,"KEGG",0.2701679145731012,{"v":-62.6331911381175,"d":"-62.6"},null,"1c'2c'5c","Nifurtimox",0,"bp",null,-2.8,"xC13xS34",0.07,0.34,181931,"pos305",{"v":121.28225780000001,"d":"121.28"},{"v":0.01348033922188551,"d":"0.013"},"H","pos",9,0,0,0,124747.0078,163329.4688,86010.07813,125301.0938,181931.2188,91554.39063,109180.1875,105033.8359,149632.75,0,0,0,85435.24219,86864.46094,96647.34375,88605.25781,84631.75,77429.82813,null,305,"bp",null,1,"pos2846",24.228500809477193,1,0.1619884009904968]
[257.08338324110093,13.517946573333335,"C10H15N3O3S",2,"Nifurtimox saturated open chain nitrile",7,0,"MPB",-0.11575577799493364,{"v":0,"d":"0.0"},1.5685248844438697,"1c'2c'5c","Nifurtimox reduced amine",0,"bp",{"$nulls":3},0.52,0.52,31722,"pos603",{"v":22.93873307666667,"d":"22.94"},{"v":0.018543545605229562,"d":"0.019"},"H","posneg",9,0,0,0,28253.05859,30580.69922,24921.96289,22402.80078,31722.45898,17646.56445,25696.94727,26499.36719,16619.88477,0,0,0,11936.43262,10360.28418,7177.791992,4908.945313,3495.466797,3621.777832,null,603,"bp",null,1,"pos3465",17.47726625905763,1,-0.24972439586007888]
[446.33943461295235,5.05770799,"C28H46O4",22,"Di-n-decyl phthalate",7,0,"KEGG",-0.3929452565431328,{"v":-8.74490996464191,"d":"-8.7"},null,"1c'2c'5c","3-Dehydroteasterone",0,"bp",null,1.5,"xNH3xC13xNa+",0.23,0.42,47267,"pos529",{"v":7.264880077479655,"d":"7.26"},{"v":0.03300098747477025,"d":"0.033"},"H","posneg",12,6034.772949,4244.637695,5474.625,12161.14063,17727.38477,11620.65137,34713.29688,19607.20898,16179.09277,40888.49219,26295.30078,47267.38672,2536.213867,1360.590454,8278.004883,15418.05078,14724.74707,10884.82422,11551.38086,9537.479492,8755.134766,null,529,"bp",null,1,"pos3328",9.29703737755532,1,-0.46556477476492597]
[135.0544998772909,16.436234876666667,"C5H5N5",1,"Adenine",8,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",-0.0009085768038537001,{"v":-1.4614216027178217,"d":"-1.5"},null,"0c'1c'2c'5c","D-myo-Inositol 1,2-cyclic phosphate",-106.96466719999998,"fragment?",{"$nulls":3},{"v":0.1,"d":"0.10"},0.53,80045,"pos241",{"v":6.059963204033983,"d":"6.06"},{"v":0.10954830185878067,"d":"0.110"},"H","pos",12,4840.929688,7914.169434,11875.38672,12025.44824,9027.911133,18640.67188,16569.54688,19670.70313,35042.60938,32090.31836,37124.59766,80044.92188,1331.971191,1425.861572,1044.591797,17728.54688,20225.8457,21175.03516,23562.14453,20279.33984,19030.42383,null,241,"fragment?",null,null,"pos2527",2.441198731704105,1,-0.11254715673062886]
[402.0227305168978,25.781722133333336,"C10H16N2O11P2",1,"DMFO fragment",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},-0.5210725596463466,{"$error":"#N/A"},null,"1c'2c'5c","Eflornithine",219.93619660000002,"potential bp",{"$nulls":3},0.08,0.45,6268,"neg44",{"v":4.819234700333333,"d":"4.82"},{"v":0.0031765859679834885,"d":"0.003"},"H","neg",9,0,0,0,4207.487793,6054.027344,2319.424805,5205.634277,6267.612305,2430.654297,5206.843262,4294.208984,4956.651855,0,0,0,3368.470703,3691.81958,3454.921631,4019.356934,3809.928223,3281.197021,null,44,"potential bp",null,null,1009,104.43472517125772,1,-0.39350988276220916]
[160.12110806902837,28.3458981,"C7H16N2O2",6,"N6-Methyl-L-lysine",7,0,"KEGG_Metacyc_HMDB",-0.4492282421026935,{"v":-14.448806359449355,"d":"-14.4"},null,"0c'1c'2c'5c","N6-Methyl-L-lysine",0,"bp",null,null,"x2+",0.13,0.52,17829,"pos734",{"v":3.2609182690915204,"d":"3.26"},{"v":0.14700022786254063,"d":"0.147"},"H","posneg",12,3789.095459,3835.618164,2689.001221,3123.532471,5256.535645,3674.193359,5206.416992,7260.363281,6305.561523,6658.759277,9144.5625,17828.85938,0,0,0,3819.187256,4979.901367,5477.833984,5388.224609,5546.121582,5004.547852,null,734,"bp",null,1,"pos3668",1.7353287695918853,1,-0.6076647700292065]
[188.1524208467125,29.622499933333334,"C9H20N2O2",2,"N6,N6,N6-Trimethyl-L-lysine",6,"TBR","KEGG_Metacyc_HMDB",-0.3143900708816738,{"v":-7.923221051019329,"d":"-7.9"},null,"0c'1c'2c'5c",null,94.58637917,"potential bp",null,-3.7,"xC13",0.12,0.67,165307,"pos294",{"v":3.2289954983545885,"d":"3.23"},{"v":0.2142893765653103,"d":"0.214"},"H","posneg",12,41130.47266,25789.7832,19604.83984,32838.89453,40680.36719,24924.83984,49185.69922,50734.49609,43994.1875,59508.26953,54573.85938,165307.0156,0,0,0,30961.04883,32611.21484,39448.39453,39960.22656,41869.23828,33954.29297,null,294,"potential bp",null,1,"pos2784",1.0240000064138677,1,-0.48843363638381393]
[216.0329892624416,13.260314215,"C14H20N6O5Se",1,"Se-Adenosylselenohomocysteine",8,"TBR","KEGG_HMDB",-0.14228172317397478,{"v":0,"d":"0.0"},null,"1c'2c","Se-Adenosylselenohomocysteine",0,"bp",{"$nulls":3},0.54,0.88,10893,"neg544",{"v":3.1626962530049227,"d":"3.16"},{"v":0.3271762030731069,"d":"0.327"},"Double-charge","neg",9,0,0,5318.984863,9403.616211,10760.20508,4960.600586,10893.12012,10370.30176,5179.60791,9193.200195,7629.133301,0,0,0,0,10143.64941,7844.16748,6850.85791,11465.11621,0,8031.730469,null,544,"bp",null,1,2588,0.43726813536231973,1,-0.27680953588713775]
[347.0630875520009,17.832960333333332,"C10H14N5O7P",7,"AMP",10,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",-0.0070534642177352835,{"v":-0.7073478099480425,"d":"-0.7"},null,"0c'1c'2c'5c","AMP",0,"bp",null,-3.8,"xNa+xC13",{"v":0.1,"d":"0.10"},0.43,253846,"pos262",{"v":2.9980759928654637,"d":"3.00"},{"v":0.0434519647025488,"d":"0.043"},"H","posneg",12,83537.375,57905.67578,51470.98438,89568.8125,86372.13281,64930.36328,213862.4375,131152.9219,90898.01563,152153.4844,172371.5156,253845.9375,589.0916138,1463.640625,921.3502808,83892.54688,99429.82813,111577.0078,106502.7031,104477.8984,107947.0313,null,262,"bp",null,1,"pos2647",5.181906212217064,1,-0.07894818191392147]
[132.08994125826084,28.84437295,"C5H12N2O2",6,"L-Ornithine",8,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",0.4637619166922693,{"v":0.46803535353535175,"d":"0.5"},null,"0c'1c'2c'5c","L-Lysine",-14.015665599999977,"methylation (-H2O)",null,-1.5,"x-H2OxC13x-NH3xNa+",0.13,0.2,915590,"pos48",{"v":2.968530000562782,"d":"2.97"},{"v":0.009013057237557852,"d":"0.009"},"H","posneg",12,317026.0625,270014.0938,245895,487767.25,616289.25,414130.5313,769553.0625,803555.6875,560111.5,696268.125,860734.8125,915590.0625,1993.449585,1850.303589,2053.886475,431645.75,463651.875,454903.9063,585074.875,506369.125,566202.9375,null,48,"methylation (-H2O)",null,1,"pos1185",20.838009295813443,1,0.3603606878607639]
[173.07998224054523,16.687792683333335,"C6H11N3O3",1,"5-Guanidino-2-oxopentanoate",6,"TBR","KEGG_Metacyc_HMDB",-0.33371519906965286,{"v":23.74675520865994,"d":"23.7"},null,"0c'1c'2c'5c","4-Guanidinobutanoate",27.994922799999983,"carbon monoxide",{"$nulls":3},0.13,0.81,18502,"pos615",{"v":2.7884591267094985,"d":"2.79"},{"v":0.30493773640514965,"d":"0.305"},"H","posneg",12,3478.282715,2563.013184,4255.88623,2451.257568,4349.617676,3369.547852,2989.857178,4284.119629,5100.4375,4194.19873,6017.387207,18501.68555,0,0,0,3237.084961,3334.783691,3870.12207,3217.493408,3378.864746,2550.713623,null,615,"carbon monoxide",null,null,"pos3484",0.6140825224374948,1,-0.5032353817446713]
[266.0903775371329,7.354521291666667,"C12H14N2O5",1,"p-aminobenzoyl glutamate",5,0,"Metacyc",0.40413775210568137,{"v":-14.35193599980619,"d":"-14.4"},null,"0c'1c'2c'5c","Thymine",140.0473293,"potential bp","C7H8O3",null,null,0.26,0.26,11931,"pos307",{"v":2.7273769393255662,"d":"2.73"},{"v":0.00781105764904793,"d":"0.008"},"H","posneg",12,4018.213623,3075.458252,4801.425781,6770.76123,7074.922852,5782.689941,8785.006836,8016.711426,6747.081543,11930.51953,8909.889648,11602.00586,0,0,0,5863.312988,6310.581055,8535.941406,11789.5957,9038.259766,9644.097656,null,307,"potential bp",null,null,"pos2857",13.4280014507046,0.125683405492526,0.27810111222985207]
[145.11023549291596,17.036007933333334,"C7H15NO2",6,"Acetylcholine",10,"TBR","KEGG_Metacyc_HMDB",-0.3067120770709525,{"v":2.5030561572402696,"d":"2.5"},null,"0c'1c'2c'5c","Acetylcholine",0,"bp",{"$nulls":3},{"v":0.2,"d":"0.20"},0.82,73767,"pos447",{"v":2.5005389778381653,"d":"2.50"},{"v":0.3313705376556455,"d":"0.331"},"H","posneg",12,21052.86914,17305.66992,7316.664551,32273.54297,20887.0332,7701.82959,26503.09375,20960.30078,8363.385742,24296.62109,16148.78711,73767.21875,702.8596802,646.1819458,674.5271606,20674.23438,28679.80664,27775.55859,31496.48633,38825.30469,31613.31055,null,447,"bp",null,1,"pos3173",0.5103530682622283,1,-0.44173300473962956]
[152.04728130411158,5.680555531666667,"C8H8O3",25,"3,4-Dihydroxyphenylacetaldehyde",6,"TBR","KEGG_Metacyc_HMDB",-0.3860368759448285,{"v":-19.151978250710805,"d":"-19.2"},null,"0c'1c'2c'5c","alpha-Oxo-benzeneacetic acid",2.0156722000000116,"double bond","H2",{"$nulls":3},0.85,10197,"neg558",{"v":2.471601658553852,"d":"2.47"},{"v":0.3494613634889976,"d":"0.349"},"H","neg",18,1523.975708,1756.473755,3021.273926,1488.997437,4220.986328,4341.685059,2943.185547,5639.318359,6064.408203,1801.982544,3576.579346,10196.78809,1235.090576,1167.150146,1224.976563,2524.091309,3175.271729,3128.364014,2586.981689,2176.795166,2030.651978,null,558,"double bond",null,null,2606,0.47248366645559525,1,-0.4958981853010247]
[146.0216884084709,7.321317601666666,"C5H6O5",7,"Methyloxaloacetate",7,0,"KEGG_Metacyc",1.153312576142787,{"v":0.15050704314782237,"d":"0.2"},null,"0c'1c'2c'5c","Methyloxaloacetate",0,"bp",null,-0.3,"xO18x-CO2xC13",0.23,0.63,931582,"neg43",{"v":2.318846996648317,"d":"2.32"},{"v":0.06393229880676721,"d":"0.064"},"H","negneg",12,573360.6875,176096.5,256720.4531,456376.8125,399951.5625,239475.1875,860042.4375,477211,331834.4063,931581.8125,530435.1875,871155,0,0,0,485200.5,729867.75,886233.5625,1013104.875,970003.9375,831604.6875,null,43,"bp",null,1,974,2.1530747417647755,1,1.0525845779339924]
[519.332407553476,6.256011171666667,"C26H50NO7P",3,"[PC (18:2)] 1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",7,0,"KEGG_Lipidmaps_HMDB",-0.15875479921545407,{"v":-19.884696401555846,"d":"-19.9"},null,"0c'1c'2c'5c",null,134.19938989999997,"bp",{"$nulls":3},0.73,0.73,24385,"neg648",{"v":2.2928423099541066,"d":"2.29"},{"v":0.25329025094024044,"d":"0.253"},"H","neg",12,5741.187012,4717.774414,11993.58203,18536.91602,8312.322266,11388.85449,5755.278809,10972,6267.041504,22209.8125,4885.485352,24384.84375,0,0,0,9141.30957,7888.132324,5009.485352,3074.296875,1434.088257,1068.782593,null,648,"bp",null,null,3537,0.7218702037967493,1,-0.014441615308735525]
[171.08946489332996,9.869856488333333,"C8H13NO3",2,"N-Butyryl-L-homoserine lactone",7,0,"KEGG_Metacyc_Lipidmaps",-0.4389903236674813,{"v":27.43904121370061,"d":"27.4"},null,"5c","N-Butyryl-L-homoserine lactone",0,"bp",{"$nulls":4},0.58,10920,"pos862",{"v":2.1076490540964383,"d":"2.11"},{"v":0.2133844861464068,"d":"0.213"},"H","posneg",15,4845.063965,2542.147949,2354.472412,3634.817627,2977.685059,2179.474609,5744.84082,2737.62085,1898.112183,5040.258301,10920.4082,4571.385254,3483.872803,3205.757568,4019.661133,1067.279785,0,929.65625,1639.620972,0,0,null,862,"bp",null,1,"pos3850",0.8958261357922175,1,-0.6072843494649495]
[704.5734536650724,6.288376253333333,"C47H76O4",1,"[ST (20:4)] cholest-5-en-3beta-yl (15S-hydroperoxy-5Z,8Z,12E,14Z-eicosatetraenoate)",7,0,"Lipidmaps",-1.286356669516043,{"v":20.488218284495822,"d":"20.5"},null,"5c","[ST (20:4)] cholest-5-en-3beta-yl (15S-hydroperoxy-5Z,8Z,12E,14Z-eicosatetraenoate)",0,"bp",{"$nulls":3},0.97,0.97,99582,"pos392",{"v":2.0952203472372877,"d":"2.10"},{"v":0.14823319094956125,"d":"0.148"},"H","posneg",9,0,57198.625,63204.09766,0,95705.86719,61767.06641,0,71505.46875,82747.70313,99581.61719,69736.625,82951.99219,0,0,0,8928.038086,18420.62305,7552.338379,3293.689941,2558.150635,0,null,392,"bp",null,1,"pos3068",1.3410608679014773,0.06822343789072001,-1.9972341881746045]
[297.0896810004286,11.097677725,"C11H15N5O3S",2,"5'-Methylthioadenosine",10,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",0.40728600300902473,{"v":0.7963462761126313,"d":"0.8"},null,"0c'1c'2c'5c","5'-Methylthioadenosine",0,"bp",null,-3.1,"xS34xC13",0.33,0.56,241147,"pos268",{"v":2.063222444799548,"d":"2.06"},{"v":0.2480697633577266,"d":"0.248"},"H","pos",12,88575.3125,64304.5625,67888.73438,57763.94531,79082.89844,67687.42969,121743.7969,163295,89457.25781,73270.73438,141076.625,241147.3906,0,0,0,73965.25,135113.2656,162592.4063,181869.3281,204867.625,225341.75,null,268,"bp",null,1,"pos2663",0.8381417499642627,1,0.30697813812692415]
[112.02736072865653,7.886250015,"C4H4N2O2",1,"Uracil",8,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",0.7206160388948447,{"v":1.365681426735214,"d":"1.4"},null,"0c'1c'2c'5c","L-1-Pyrroline-3-hydroxy-5-carboxylate",-17.0152791,"fragment?",{"$nulls":3},0.07,0.28,14256,"neg29",{"v":1.9302662430880548,"d":"1.93"},{"v":0.03109856003188736,"d":"0.031"},"H","negpos",12,5997.709473,7272.366699,4831.907715,9306.707031,10630.79688,6358.571777,13474.0459,8892.724609,8310.993164,10477.20605,14255.9707,10208.47168,527.2809448,512.90271,490.9509888,10512.15332,11186.85938,11601.23242,12307.62891,11625.68652,12887.04883,null,29,"fragment?",null,null,827,4.765168169857955,1,0.6980442619882162]
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[217.058873088143,7.441150015000001,"C8H11NO6",1,"2-(Hydroxymethyl)-3-(acetamidomethylene)succinate",8,"TBR","KEGG_Metacyc",1.0738485953242412,{"v":-28.448965774618262,"d":"-28.4"},null,"0c'1c'2c'5c","2-(Hydroxymethyl)-3-(acetamidomethylene)succinate",0,"bp",null,-2.4,"xC13",0.28,0.48,113993,"neg213",{"v":1.287099998476183,"d":"1.29"},{"v":0.5031686493551002,"d":"0.503"},"H","neg",12,56216.375,60301.48047,56073.75391,31246.00977,70211.92188,72268.0625,58043.28906,78936.40625,87433.10938,46962.54688,61186.74609,113993.3672,0,0,0,20056.50586,21625.92969,13078.66602,12815.71875,13282.49121,23249.24805,null,213,"bp",null,1,1909,0.21771013663116176,1,0.9398381930179802]
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[174.11176041519255,28.7100647,"C6H14N4O2",2,"L-Arginine",10,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",0.4618597895748844,{"v":-0.20832568647896893,"d":"-0.2"},null,"0c'1c'2c'5c","L-Arginine",0,"bp",null,-0.4,"x2+xC13x-NH3xNa+x2-mer",0.06,0.31,4469994,"pos33",{"v":1.272513773062716,"d":"1.27"},{"v":0.3069598180477483,"d":"0.307"},"H","posneg",12,3830613.75,2628934.25,2103271.5,3150712.75,3223174,1902805,4172584.5,3617681.5,2834238.5,3243303.25,3183008.5,4469994,0,0,0,2844735.75,2902722.75,2986162,3185534.75,3270795.5,2897817.75,null,33,"bp",null,1,"pos916",0.46132876158604463,1,0.2917667556639385]
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[116.04733332297204,6.701757158333334,"C5H8O3",9,"2-Oxopentanoic acid",7,0,"KEGG_Metacyc_Lipidmaps_HMDB",-0.143708813055735,{"v":4.203360631315794,"d":"4.2"},null,"0c'1c'2c'5c","3-Methyl-2-oxobutanoic acid",0,"bp",null,null,"x-H2O",0.21,0.3,10900,"pos750",{"v":1.2627888439512813,"d":"1.26"},{"v":0.10821389490361907,"d":"0.108"},"H","pos",12,9136.145508,8070.554688,6543.152344,10666.79883,10899.82129,5995.425781,10059.83887,10700.93066,10009.7793,10754.76465,8669.567383,10566.7168,655.9423218,785.3447266,927.2973022,10927.40039,10014.34082,15250.69141,16594.90039,16618.57031,16244.39648,null,750,"bp",null,1,"pos3698",1.4288235119178974,0.4544885960888963,-0.1904395059030813]
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[186.10034825873515,16.9011573,"C8H14N2O3",1,"Ala-Pro",5,0,"Peptides",-0.49296628888990546,{"v":-4.594561470346112,"d":"-4.6"},null,"0c'1c'2c'5c","4-Guanidinobutanoate",41.01528579999999,"potential bp",{"$nulls":3},0.12,0.96,19376,"pos615",{"v":1.2511348723815723,"d":"1.25"},{"v":0.7689435845674006,"d":"0.769"},"H","posneg",12,4087.343018,5522.260742,12575.64844,2925.748535,6962.541992,8505.833008,3508.503662,7496.559082,16520.00195,2624.214355,5756.143555,19376.38477,0,0,0,4984.530762,5660.676758,5707.62207,6924.401367,6845.518555,6051.475098,null,615,"potential bp",null,null,"pos3483",0.034501156523894974,1,-0.6668442051702408]
[818.5105782164243,4.188474966666666,"C46H75O10P",5,"PG(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",5,0,"HMDB",0.9874240560314448,{"v":-31.312710324662415,"d":"-31.3"},null,"0c'1c'2c'5c","[PG (18:1/18:1)] 1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)",43.96845869999993,"820.53-H2",{"$nulls":4},0.48,8141,"neg169",{"v":1.248126349808987,"d":"1.25"},{"v":0.5480264895991085,"d":"0.548"},"H","neg",18,3564.461426,4692.510742,4433.935059,3627.515869,5718.772949,4040.063965,2855.52124,5057.783691,4180.860352,3420.414795,4278.801758,8140.63916,0,0,0,2561.398926,3325.773193,3034.689209,1998.556641,1992.45752,1596.281616,null,169,"820.53-H2",null,null,1795,0.16515529566446713,1,0.37165103106779607]
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[715.551756325255,7.8780454,"C40H78NO7P",12,"PC(14:0/P-18:1(11Z))",7,0,"KEGG_HMDB",0.2324434862932507,{"v":4.798720758831886,"d":"4.8"},null,"0c'1c'2c'5c",null,64.33092429999999,"bp",{"$nulls":3},0.24,0.33,56750,"neg500",{"v":1.0329692555224435,"d":"1.03"},{"v":0.8953332400963255,"d":"0.895"},"H","neg",12,56749.62109,36649.30469,30582.4082,40408.29297,33510.34766,33818.51953,45237.10938,39187.07422,34296.71875,35170.41016,39408.63672,53489.85938,0,0,0,29806.76758,41949.22656,34380.75781,27018.29688,25592.17383,22152.13672,null,500,"bp",null,null,3275,0.006640539368071035,1,-0.17552892314401589]
[483.30147898205536,4.234752768333333,"C26H45NO5S",1,"[ST hydrox] N-(3alpha-hydroxy-5beta-cholan-24-oyl)-taurine",5,0,"KEGG_Metacyc_Lipidmaps_HMDB",-0.7469824486108554,{"v":-18.070647178957845,"d":"-18.1"},null,"0c'1c'2c'5c","PI(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",-427.25638519999995,"fragment?",{"$nulls":4},0.47,5811,"neg99",{"v":1.0327547175254281,"d":"1.03"},{"v":0.9242474583221791,"d":"0.924"},"H","neg",18,4870.681641,4347.350098,1709.149902,5810.720215,4386.533203,2208.812988,5201.643066,3384.486572,2120.381104,4932.956543,3605.368164,2746.773682,0,0,0,2674.932617,2501.175537,2058.768066,2423.484863,2071.284912,1633.725464,null,99,"fragment?",null,null,1473,0.003484649191310833,1,-0.5781066341705007]
[217.1313064598051,13.792744333333333,"C10H19NO4",1,"O-Propanoylcarnitine",5,0,"KEGG_Lipidmaps_HMDB",-0.4768548772046507,{"v":8.89511264558801,"d":"8.9"},null,"0c'1c'2c'5c","L-Tryptophan",13.0414131,"potential bp",null,-2.1,"xC13",{"v":0.1,"d":"0.10"},0.72,58901,"pos131",{"v":1.0281260744937648,"d":"1.03"},{"v":0.9455398844351315,"d":"0.946"},"H","pos",12,50746.05469,37841.92188,11742.14844,36377.61719,44683.33594,5374.964844,58901.31641,49203.02344,18066.69531,41368.11719,37634.46094,24149.43945,0,0,0,35264.05078,40873.18359,46748.04297,44264.12109,46533.01563,44158.65234,null,131,"potential bp",null,1,"pos1929",0.0018553594577900697,1,-0.6420075289650341]
[368.3442558396699,6.279714176666667,"C27H44",1,"[ST] (5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene",5,0,"Lipidmaps",-0.11988873230841925,{"v":20.378541772198172,"d":"20.4"},null,"0c'1c'2c'5c",null,237.361327,"fragment?",{"$nulls":3},0.15,0.3,56412,"neg418",{"v":1.0275476268027564,"d":"1.03"},{"v":0.8935504179044136,"d":"0.894"},"H","neg",12,56411.74609,40485.46094,31235.92383,52815.91406,40538.39063,28670.20508,42810.72266,41609.63672,31064.39258,46332.69141,37514.22656,47815.97656,3309.772461,2116.111328,0,36829.96094,27045.77344,31053.66602,32945.42188,26596.66602,25255.30664,null,418,"fragment?",null,null,3118,0.007165951017161416,1,-0.03882237345674863]
[781.5618871249641,7.6045129283333335,"C44H80NO8P",39,"[PC (18:2/18:2)] 1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",7,0,"KEGG_Lipidmaps_HMDB",-0.34913637817299725,{"v":1.3743540094978755,"d":"1.4"},-1.0400582963581984,"0c'1c'2c'5c","[PC (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine",0,"bp",null,-0.9,"xNa+xC13",0.12,0.47,3533315,"pos43",{"v":1.0275313660105831,"d":"1.03"},{"v":0.9315984130167995,"d":"0.932"},"H","pos",12,2049898.625,2099128.25,2546786,1329102.25,1911230.5,2728305,1530553.25,1833003.875,2613235.75,1578081.375,1768761.375,3533315,0,0,0,1996280.375,2237424.25,2626670.5,2173017.75,1986492.75,1975801.375,null,43,"bp",null,1,"pos1118",0.003052186161427047,0.8877466210597036,-2.2224719783447506]
[249.996971394167,4.342240765,"C11H7N2OClS",1,"Thienodolin",5,0,"KEGG",0.8455875484305937,{"v":-33.3841833529875,"d":"-33.4"},null,"0c'1c'2c'5c","Met-Trp-Asp",-200.16018060000002,"fragment?",{"$nulls":3},{"v":0.2,"d":"0.20"},0.55,6330,"neg20",{"v":1.027124232641129,"d":"1.03"},{"v":0.9442819792674636,"d":"0.944"},"H","neg",12,5230.209961,5159.125977,1833.342041,5513.780273,6305.960449,1692.863525,6329.73877,4488.53125,2297.937988,5711.303711,4466.376465,2376.528564,0,0,0,5983.349121,6833.054688,7675.708984,10130.43848,9514.914063,9098.504883,null,20,"fragment?",null,null,620,0.0018483911003602338,1,0.7396095853146419]
[81.98205551671771,14.067705228333333,"H3O3P",1,"Phosphonate",7,0,"KEGG_Metacyc",0.9211380965776185,{"v":15.434448679355922,"d":"15.4"},null,"0c'1c'2c'5c","Phosphonate",0,"bp",{"$nulls":3},0.07,0.37,1520154,"neg36",{"v":1.0269318776101402,"d":"1.03"},{"v":0.8615193115453654,"d":"0.862"},"H","neg",12,1278761.875,984450.25,807953.25,904333.75,1417720.5,687803.4375,1426024.125,1520154.375,861340.0625,1099443,989417.75,1065016.875,0,0,4841.382324,1047508.375,1070622.25,1253706.375,1221325.875,1185454.75,1217929.5,null,36,"bp",null,1,905,0.012724341104298141,1,1.0093681563221475]
[404.29250541017296,5.068615843333333,"C25H40O4",7,"[ST (3:0)] (5Z,7E)-(1S,3R)-21-nor-20-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol",5,0,"Lipidmaps",-0.3823710661241833,{"v":1.353739274275097,"d":"1.4"},null,"0c'1c'2c'5c","[ST (3:0)] (5Z,7E)-(1S,3R,24R)-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,24-triol",-14.015685500000018,"methylation (-H2O)",null,-3.4,"x-H2OxNa+xC13",0.15,0.76,49406,"pos109",{"v":1.0244567966929987,"d":"1.02"},{"v":0.966618065245414,"d":"0.967"},"H","pos",12,34602.52734,8989.724609,11744.88672,17983.35938,47969.41797,12165.18359,49405.99219,23950.65625,11341.84375,7183.193359,22742.89258,26764.42188,5587.043945,1123.861816,2459.476563,46658.05859,42697.72656,36380.01953,36950.76563,33088.47266,32176.52148,null,109,"methylation (-H2O)",null,1,"pos1731",0.0006680630024057556,1,-0.4467061064663245]
[75.06834396202424,17.065206333333332,"C3H9NO",6,"(R)-1-Aminopropan-2-ol",6,"TBR","KEGG_Metacyc_HMDB",-0.8797040800341186,{"v":-21.436982251391015,"d":"-21.4"},null,"0c'1c'2c'5c","1-Pyrroline",6.0104383799999965,"potential bp",{"$nulls":3},0.15,0.55,12490,"pos269",{"v":1.0235727921037572,"d":"1.02"},{"v":0.9264435450203587,"d":"0.926"},"H","pos",12,11735.46191,8267.236328,5203.943359,9159.337891,12490.48242,3401.154541,12023.07129,11032.36914,6024.629883,9063.481445,8668.433594,8068.91748,2025.667969,997.921875,837.4313965,10579.40625,9527.580078,9270.360352,10871.19629,13439.45313,9723.688477,null,269,"potential bp",null,null,"pos2668",0.0035892557657803024,0.2446812678760334,-0.662329200883757]
[162.0529824939175,6.958660331666667,"C6H10O5",25,"2-Dehydro-3-deoxy-L-rhamnonate",6,"TBR","KEGG_Metacyc",1.0027218291883124,{"v":-16.184660873844376,"d":"-16.2"},null,"0c'1c'2c'5c","1-Pyrroline-4-hydroxy-2-carboxylate",33.010155499999996,"potential bp",{"$nulls":3},0.13,0.31,25211,"neg21",{"v":1.0204085077478307,"d":"1.02"},{"v":0.9340230816495521,"d":"0.934"},"H","neg",12,15107.08496,16475.21094,23517.80078,12800.23047,21497.11328,17981.69922,18879.25586,24950.16016,22349.14258,14043.91797,16969.78516,25210.9043,788.7402954,1758.188354,1917.5177,19869.70313,16940.47266,17045.12695,22609.77539,21938.36133,22782.36523,null,21,"potential bp",null,null,634,0.002606823633839011,0.022560784629565,0.880577085902181]
[158.04401509319467,13.174394508333334,"C4H6N4O3",3,"Allantoin",8,"Trypanocyc","KEGG_Metacyc_HMDB",0.15877347754582333,{"v":-0.19398099747473682,"d":"-0.2"},null,"0c'1c'2c'5c","Phosphonate",76.06194774,"potential bp",null,-0.8,"xClxC13",0.04,0.49,156575,"neg58",{"v":1.0186840030438193,"d":"1.02"},{"v":0.9524966083994592,"d":"0.952"},"H","negpos",12,147519.8125,112255.5703,55409.64453,120657.1094,140607.2031,46243.1875,156575.4063,141099.8438,66013.85938,125584.625,116493.4219,78995.89844,0,0,0,114915.4063,124411.8828,125535.2734,125288.9297,129681.875,123616.8516,null,58,"potential bp",null,1,1127,0.0013911920218892815,1,0.04112778969696397]
[132.04226090285886,6.110312736666667,"C5H8O4",16,"2-Acetolactate",8,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",0.006837655835082487,{"v":-29.051747354795495,"d":"-29.1"},null,"0c'1c'2c'5c","2-Acetolactate",0,"bp",{"$nulls":3},0.11,0.43,44872,"neg337",{"v":1.0182837152529214,"d":"1.02"},{"v":0.9157755681009921,"d":"0.916"},"H","neg",12,24498.50195,32422.41406,34160.92578,37526.05469,39132.17188,26049.66211,31535.44531,44871.51563,17965.55273,37593.19531,24067.73047,31086.23047,2496.4375,1345.306274,6940.929688,29681.85156,30001.06641,38142.25781,33517.07422,29492.22266,30102.61133,null,337,"bp",null,1,2247,0.00426285378088525,0.19435709521210703,-0.06740266344756377]
[266.03785180439195,5.4313416383333335,"C13H12N2Cl2",1,"4,4'-Methylene-bis-(2-chloroaniline)",5,0,"KEGG",0.38266894504301624,{"v":-2.2638483242517355,"d":"-2.3"},null,"0c'1c'2c'5c","(S)-3-Methyl-2-oxopentanoic acid",135.9748357,"potential bp",{"$nulls":3},0.16,0.18,7249,"neg15",{"v":1.017032895333719,"d":"1.02"},{"v":0.8377027279655642,"d":"0.838"},"H","neg",12,6133.313965,5831.772949,5975.26709,7248.586914,5146.385254,5733.041992,6593.390625,6060.502441,6719.62207,6948.385254,5639.918457,5657.626465,0,0,0,8848.661133,8635.243164,9056.364258,11516.46289,12556.76758,10894.60547,null,15,"potential bp",null,null,511,0.017710389915758417,1,0.296950338705971]
[191.02535635060875,9.418010403333334,"C6H9NO4S",1,"a Cysteine adduct",7,0,"Medium",0.6614340553291723,{"v":0,"d":"0.0"},null,"0c'1c'2c'5c","a Cysteine adduct",0,"bp",null,-1.8,"xC13x-FAxS34",{"v":0.1,"d":"0.10"},0.44,967377,"pos124",{"v":1.0164491843127637,"d":"1.02"},{"v":0.9376341621267017,"d":"0.938"},"H","posneg",12,823919.875,685583,437398.375,689655.875,967376.625,368583.4063,787988.75,726932.875,485411.6875,674164.4375,744285.125,560476.625,0,2000.130005,0,654423.6875,811949.625,757929.0625,823052.8125,667461.3125,768806.125,null,124,"bp",null,1,"pos1871",0.002426652459993676,1,0.4873701762592101]
[728.5834085961786,8.481918561666667,"C41H81N2O6P",2,"SM(d18:1/18:1(9Z))",5,0,"KEGG_Lipidmaps_HMDB",0.2176782242150631,{"v":11.576609166048438,"d":"11.6"},null,"0c'1c'2c'5c","SM(d18:0/18:1(9Z))",-2.0155273999999963,"double bond","-H2",-10.1,"xC13x2+",0.25,0.44,223008,"pos147",{"v":1.0129714360734803,"d":"1.01"},{"v":0.9647334688514789,"d":"0.965"},"H","pos",12,146506.3281,163884.4375,142437.7344,89443,165094.3594,182877.4844,125994.9609,143026.8125,180947.6719,88536.14844,147158.4219,223007.7656,0,0,0,78474.25781,79878.47656,82622.8125,61780.29688,45808.54688,47747.23438,null,147,"double bond",null,1,"pos2049",0.0008199866066002682,1,-0.7504976268009412]
[161.06869989200132,17.0264536,"C6H11NO4",10,"L-2-Aminoadipate",8,"TBR","KEGG_Metacyc_HMDB",-0.6836083102327303,{"v":-2.2591641791044874,"d":"-2.3"},null,"0c'1c'2c'5c","1-Pyrroline",92.01075230000001,"potential bp",{"$nulls":3},0.15,0.34,9111,"pos269",{"v":1.0122682962764988,"d":"1.01"},{"v":0.9377704034949287,"d":"0.938"},"H","pos",12,7760.128906,7610.192383,5300.137207,9054.618164,8104.436523,5557.821289,9045.931641,9110.78125,4555.177734,7871.463379,7287.405762,5765.180664,0,0,0,7981.317383,9873.416016,8975.786133,11218.72363,11957.8877,11373.57715,null,269,"potential bp",null,null,"pos2669",0.002316784805155099,1,-0.8431179196615853]
[262.2297255416186,5.144468276666667,"C18H30O",3,"[FA (6:0)] 6-[3]-ladderane-1-hexanol",5,0,"Lipidmaps",0.21180523106789106,{"v":5.203117722747503,"d":"5.2"},null,"0c'1c'2c'5c","[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine",-275.2822324,"fragment?",{"$nulls":4},0.3,9508,"pos24",{"v":1.0108794042199585,"d":"1.01"},{"v":0.9599416754698484,"d":"0.960"},"H","pos",18,7696.160645,5734.460938,7592.877441,6496.778809,6286.838379,7097.661621,5966.084473,5965.03418,6285.677246,6357.716797,5386.976074,9507.529297,1100.045532,1719.446655,1596.525879,2908.746826,2969.170654,3400.937988,2695.228271,1894.418213,2471.023682,null,24,"fragment?",null,null,"pos657",0.0009920616187611949,1,0.0823705419186396]
[169.08501341917102,27.446777450000003,"C7H11N3O2",4,"N(pi)-Methyl-L-histidine",8,"TBR","KEGG_Metacyc_HMDB",-0.689479937072845,{"v":-0.6990685600578799,"d":"-0.7"},null,"0c'1c'2c'5c","L-Histidine",14.015408400000013,"methylation (-H2O)",{"$nulls":3},0.11,0.46,15066,"pos115",{"v":1.0103911142306625,"d":"1.01"},{"v":0.9738308213171368,"d":"0.974"},"H","pos",12,13363.55664,11053.76855,5028.657715,10220.39355,11804.81738,4203.088379,15065.92969,11852.7627,7357.841309,12541.41602,9705.879883,7504.663574,0,0,0,9287.577148,10421.70313,11346.87988,11718.95313,12926.12109,11572.53516,null,115,"methylation (-H2O)",null,null,"pos1765",0.00041787331153065466,1,-0.8563733545749668]
[208.1827530451028,5.19909995,"C14H24O",2,"[FA (14:2)] 5,8-tetradecadienal",7,0,"Lipidmaps",0.15873124919128956,{"v":11.507050302019477,"d":"11.5"},0.18274861265076925,"2c","[FA (14:2)] 5,8-tetradecadienal",0,"bp",{"$nulls":3},0.17,0.34,6552,"pos983",{"v":1.008664060667701,"d":"1.01"},{"v":0.9422766088502444,"d":"0.942"},"H","posneg",12,4061.429199,3137.366455,3914.625488,5425.943848,2838.97583,3574.358154,6552.318359,4390.813965,3482.384766,4246.119141,3762.742432,3200.846924,3093.653809,3295.520996,3314.863281,2502.320313,3468.176514,3752.38623,3729.879395,4398.399902,3461.517334,null,983,"bp",null,1,"pos3992",0.001980054606341288,1,-0.011047986966161421]
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[325.29809011122086,5.168247623333333,"C20H39NO2",1,"[FA (18:0)] N-(9Z-octadecenoyl)-ethanolamine",7,0,"Lipidmaps_HMDB",0.031082944594148683,{"v":16.918495366052962,"d":"16.9"},null,"0c'1c'2c'5c","[FA (18:0)] N-(9Z-octadecenoyl)-ethanolamine",0,"bp",{"$nulls":3},{"v":0.2,"d":"0.20"},0.33,4747,"pos1019",{"v":0.9681462027587956,"d":"0.97"},{"v":0.891044584828727,"d":"0.891"},"H","posneg",12,3883.878174,3689.077881,2705.671875,3240.821533,3421.564453,2779.694092,3815.942383,4747.200195,3235.780273,2538.882324,2827.362061,4584.970215,2197.954102,2471.096191,2442.384521,3937.811523,4138.977539,4447.199219,5211.237793,3252.660156,2972.634033,null,1019,"bp",null,1,"pos4032",0.0073283107450293995,1,-0.05072270950749209]
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[428.365235999214,5.105600908333333,"C29H48O2",12,"(24R,24'R)-Fucosterol epoxide",5,0,"KEGG_Metacyc",-0.4528861510823396,{"v":-7.724831978600817,"d":"-7.7"},null,"0c'1c'2c'5c","[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine",-109.14671710000005,"fragment?",null,null,"xK+",0.19,0.49,21510,"pos24",{"v":0.9663963792548258,"d":"0.97"},{"v":0.9188355871598418,"d":"0.919"},"H","pos",12,21509.99414,17693.61523,6922.663086,20371.19141,19523.31641,7474.95459,16993.45313,15955.80078,6856.249512,17406.95703,14334.18457,12835.12109,0,0,0,10775.26465,11333.92676,9817.799805,10661.62109,7239.69873,7192.092285,null,24,"fragment?",null,null,"pos612",0.004260267836558531,1,-0.5208170043691392]
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[165.0648644978463,15.404238891666667,"C6H7N5O",5,"7,8-dihydropterin",5,0,"Metacyc",-1.1843943068249752,{"v":7.806241632392478,"d":"7.8"},null,"0c'1c'2c'5c","L-Valine",47.98583690000001,"potential bp",{"$nulls":3},0.17,0.33,5996,"pos11",{"v":0.9638860259995008,"d":"0.96"},{"v":0.8251178075145397,"d":"0.825"},"H","pos",12,3732.980469,3726.494873,2535.999512,3107.29126,4621.928223,2836.149902,4045.339111,5995.836426,3163.262939,2594.894287,3395.4021,3644.202148,0,0,0,2686.548096,3288.483154,3330.046631,3417.704346,3976.881348,4435.854004,null,11,"potential bp",null,null,"pos349",0.018666124892027097,1,-1.3479533462639155]
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[465.3219340364862,7.389237071666667,"C23H48NO6P",3,"[PC (15:1)] 1-(1Z-pentadecenyl)-sn-glycero-3-phosphocholine",5,0,"Lipidmaps",0.030165112370375863,{"v":-1.4989765148832905,"d":"-1.5"},null,"0c'1c'2c'5c","Thymine",339.2788825,"potential bp",null,1.2,"xC13",0.41,0.42,97152,"pos307",{"v":0.9553501098212673,"d":"0.96"},{"v":0.8499068950341963,"d":"0.850"},"H","posneg",12,69059.41406,95562.32031,55961.46484,43175.92578,97151.875,58744.98438,82436.375,72390.88281,64825.94531,48121.65234,85743.25,76869.28125,0,0,0,16801.37891,116416.9453,109489,119961.4844,104164.875,93356.21875,null,307,"potential bp",null,1,"pos2851",0.013578036042919222,1,-0.04899833636421903]
[260.0381501681197,5.93075615,"C26H20N2O6S2 ",1,"Bathocuproine disulfonic acid",8,"medium","Medium",0.0006465283858122922,{"v":0,"d":"0.0"},null,"0c'1c'2c'5c","Bathocuproine disulfonic acid",0,"bp",null,null,"x2-merxS34",0.09,0.34,968112,"neg45",{"v":0.9551298924557512,"d":"0.96"},{"v":0.8046909887141149,"d":"0.805"},"Double-charge","negpos",12,965746,793990.9375,569798.375,552535.1875,916390.4375,507099.4375,968111.875,859030.5,652509.125,628582.875,767379.25,829046.6875,0,233.4467621,0,411184.125,552459.4375,496908.9688,486003.6563,479829.5313,506206.8125,null,45,"bp",null,1,1011,0.024296565477602144,1,-0.09306326777196196]
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[757.5621257219719,6.129658338333333,"C42H80NO8P",34,"[PE methyl(18:1/18:1)] 1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-N-methylethanolamine",5,0,"Metacyc_Lipidmaps",-0.045245796877309674,{"v":2.1152620778630107,"d":"2.1"},null,"0c'1c'2c'5c",null,-47.99847669999997,"759.58-H2",null,-1.8,"xNa+xC13",0.46,0.46,2371947,"pos39",{"v":0.953345623206391,"d":"0.95"},{"v":0.8631475102409085,"d":"0.863"},"H","pos",12,1637360,1952019.75,1446948.375,2211631,2212981,1612559.5,1734496.375,2371946.75,1388537.375,2044894.875,1921905.625,834560.875,0,0,0,1427013.625,966068.5625,993683.1875,683964.875,564148.1875,345078.6875,null,39,"759.58-H2",null,1,"pos1050",0.012056879011865963,0.8045737580302291,-1.4413338700709668]
[117.07900657551109,15.518337915,"C5H11NO2",16,"L-Valine",10,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",0.22698788489447402,{"v":-2.400390471698115,"d":"-2.4"},null,"0c'1c'2c'5c","L-Valine",0,"bp",null,0.1,"xC13x-FAxO18xACNxO18",{"v":0.1,"d":"0.10"},0.27,14100000,"pos11",{"v":0.9471186202635585,"d":"0.95"},{"v":0.6689374837722187,"d":"0.669"},"H","posneg",12,13300000,11400000,9192270,11000000,13100000,7530868,14100000,13400000,10400000,10100000,11000000,11000000,2131.450439,3318.71582,3945.996338,10600000,10500000,12100000,12200000,13100000,13100000,null,11,"bp",null,1,"pos307",0.07938046318777327,1,0.17594960256016132]
[413.9662583413439,15.094683273333334,"C19H24MoN8O15P2S2",1,"molybdopterin cytosine dinucleotide",7,0,"Metacyc",-0.8011726128178144,{"v":0,"d":"0.0"},null,"0c'1c'2c'5c","molybdopterin cytosine dinucleotide",0,"bp",{"$nulls":3},0.27,0.27,11366,"neg546",{"v":0.946574789181552,"d":"0.95"},{"v":0.5982416660163117,"d":"0.598"},"Double-charge","neg",12,8152.404785,6058.125,7536.613281,11366.44629,6886.873047,8312.172852,7680.45752,7798.001953,6829.742676,6950.231445,6967.875488,6667.19043,0,0,0,10812.26465,7249.072754,7849.960449,7493.333984,6060.544434,4923.440918,null,546,"bp",null,1,2590,0.12635881260154375,1,-0.6604397711639363]
[860.5428122018524,4.371149076666667,"C45H81O13P",12,"PI(16:0/20:3(5Z,8Z,11Z))",5,0,"KEGG_HMDB",1.5248554508691956,{"v":-25.82503830306716,"d":"-25.8"},null,"0c'1c'2c'5c","[PI (18:0/18:0)] 1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)",-2.0155224999999746,"858.53+H2","-H2",-1.5,"xNa+xC13",0.53,0.6,97515,"neg64",{"v":0.9461849386202738,"d":"0.95"},{"v":0.9013935715203355,"d":"0.901"},"H","neg",12,40378.21484,45119.8125,82917.66406,34641.95703,50727.4375,97514.64844,32816.78906,43597.88281,79611.17969,29583.53516,40466.08203,89302.77344,0,0,0,27435.00195,25679.00781,15784.10254,12304.63867,8162.887207,7840.42041,null,64,"858.53+H2",null,1,1148,0.00586910302778541,1,0.990655302447181]
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[427.0190772017482,27.325722366666664,"C10H14N5O10PS",1,"Adenylyl sulfate",6,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",-1.9502565325266155,{"v":0,"d":"0.0"},null,"0c'1c'2c'5c","L-Histidine",271.94977000000006,"potential bp",{"$nulls":3},0.08,0.33,13008,"neg116",{"v":0.9438473385632499,"d":"0.94"},{"v":0.7102545414606739,"d":"0.710"},"H","neg",12,12728.16016,10266.28516,8037.866211,9193.620117,13007.8457,6629.969727,12653.0127,12097.29688,9337.671875,9534.72168,9897.474609,9857.568359,0,0,0,9368.612305,10596.91699,11640.38281,11636.57031,11387.61426,10924.03516,null,116,"potential bp",null,null,1551,0.06085789600681948,1,-1.7975742628969373]
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[172.0734834439458,5.735742066666666,"C8H12O4",4,"[FA dioxo(8:0)] 4,7-dioxo-octanoic acid",7,0,"Lipidmaps",-0.44490298912989157,{"v":-14.957002742730769,"d":"-15.0"},-0.44490298912989157,"0c'1c'2c","[FA dioxo(8:0)] 4,7-dioxo-octanoic acid",0,"bp",{"$nulls":3},0.14,0.64,124069,"neg204",{"v":0.9428595991906494,"d":"0.94"},{"v":0.8897808338189469,"d":"0.890"},"H","neg",12,25064.01367,41535.69922,33904.03125,42541.49609,27211.16797,34706.17969,51668.89063,124068.6484,39169.98828,49820.40234,34984.51953,9955.998047,13107.31543,12294.23633,14933.66016,51341.56641,43569.03906,60180.21094,52514.49219,50025.62891,41211.91797,null,204,"bp",null,1,1882,0.007732518257971773,1,-0.5759164859488443]
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[147.03535630091537,12.656955635000001,"C5H9NO2S",1,"Thiomorpholine 3-carboxylate",7,0,"KEGG_Metacyc",-0.29720105331771335,{"v":-15.528204597585914,"d":"-15.5"},null,"0c'1c'2c'5c","Thiomorpholine 3-carboxylate",0,"bp",{"$nulls":3},0.17,0.36,22677,"pos558",{"v":0.93131728798367,"d":"0.93"},{"v":0.7464769957633646,"d":"0.746"},"H","posneg",12,20893.66406,13355.82715,13647.07422,19512.10352,16606.15039,12271.60742,22677.17773,16424.5918,10681.45215,17765.73438,15728.42578,11112.73926,0,0,0,24922.78516,28877.78125,33054.47656,34810.00391,40833.09375,36600.80859,null,558,"bp",null,1,"pos3386",0.040274795686909094,1,-0.4359494380469531]
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[493.3531315252586,7.357534281666667,"C25H52NO6P",1,"[PC (17:1)] 1-(1Z-heptadecenyl)-sn-glycero-3-phosphocholine",5,0,"Lipidmaps",-0.1793334381244554,{"v":-1.9363242205792455,"d":"-1.9"},null,"0c'1c'2c'5c",null,-384.20276720000004,"fragment?","-C22H28N2O4",8.3,"xC13",0.39,0.39,36117,"pos279",{"v":0.92602809112312,"d":"0.93"},{"v":0.7504581355664127,"d":"0.750"},"H","pos",12,33474.44531,34259.20313,25446.38672,25155.13086,35748.58984,25877.05078,29818.55078,27486.3457,22754.86328,17032.2168,33138.51563,36116.59766,0,0,0,9970.009766,42000.96094,28904.16406,27471.78125,24574.51367,24348.19531,null,279,"fragment?",null,1,"pos2721",0.04085633388868119,1,-0.2710025892786819]
[146.06920499778195,18.966963033333332,"C5H10N2O3",6,"L-Glutamine",10,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",0.4449795199195109,{"v":-0.2788484051875249,"d":"-0.3"},null,"0c'1c'2c'5c","L-Glutamine",0,"bp",null,0.1,"x-FAxK+x-NH3xC13xO18x2-merxNa+",0.06,0.44,24000000,"pos3",{"v":0.9258341979628387,"d":"0.93"},{"v":0.782717202736605,"d":"0.783"},"H","posneg",12,22700000,19200000,9621104,16500000,20800000,7833537,24000000,21300000,11400000,18100000,16300000,13300000,0,0,0,17500000,19700000,20500000,21100000,19400000,19000000,"CONTAMINANTDB_0041",3,"bp",null,1,"pos136",0.03136496637453966,1,0.3080732863907651]
[535.4005406107636,9.429404703333335,"C28H58NO6P",1,"[PC (18:2)] 1-octadecyl-2-(1E-ethenyl)-sn-glycero-3-phosphocholine",5,0,"Lipidmaps",0.6735349405509437,{"v":20.461574871754966,"d":"20.5"},null,"0c'1c'2c'5c","[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine",-167.16636949999997,"fragment?","-C11H21N",null,null,0.17,0.47,8896,"pos44",{"v":0.9249182272570821,"d":"0.92"},{"v":0.8072796174684185,"d":"0.807"},"H","pos",12,8896.205078,6513.992188,3163.884033,4532.677246,7277.821777,3147.854736,5584.194336,6425.763672,3475.331055,5305.814941,5653.101563,6220.589844,0,0,0,2981.312256,4832.552246,4458.70752,3857.719971,4772.982422,4082.944336,null,44,"fragment?",null,null,"pos1144",0.025404239820525056,1,0.5549120286280002]
[767.5459069769997,7.841045824999999,"C43H78NO8P",31,"[PE (18:0/20:4)] 1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine",5,0,"KEGG_Lipidmaps_HMDB",-0.7856493554007202,{"v":23.479595274524485,"d":"23.5"},null,"0c'1c",null,514.5776805,"fragment?",{"$nulls":3},0.13,0.87,60473,"neg403",{"v":0.9237959085890507,"d":"0.92"},{"v":0.8857832521434041,"d":"0.886"},"H","neg",10,35922.80078,30224.91992,27849.49805,57737.375,60472.51563,16853.28125,47639.21875,51969.25781,0,40377.19922,46457.04688,0,0,0,0,55081.69922,75958.80469,72966.74219,70794.40625,58696.3125,64123.47266,null,403,"fragment?",null,null,3091,0.008706276556085584,1,-1.3463679223594875]
[334.21421652155897,5.120737521666666,"C20H30O4",32,"Prostaglandin A2",6,"TBR","KEGG_Lipidmaps_HMDB",-0.5789050928355256,{"v":11.093466537753082,"d":"11.1"},null,"1c","7alpha-Hydroxycholest-4-en-3-one",-66.11989899999998,"fragment?",{"$nulls":3},0.08,0.89,10746,"pos167",{"v":0.9235543806247063,"d":"0.92"},{"v":0.9162872799859899,"d":"0.916"},"H","pos",9,8132.295898,7405.435547,0,10746.33105,9025.226563,2101.741943,9391.116211,7299.887695,0,7510.625488,6839.314453,0,0,739.3764648,0,4195.286133,3875.029541,4001.516602,4215.310059,4216.449219,3381.609863,null,167,"fragment?",null,null,"pos2157",0.004177703735656209,1,-0.6561656033002293]
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[245.16264507931828,12.893111164999999,"C12H23NO4",4,"2-Methylbutyroylcarnitine",7,0,"HMDB",-0.2648064514360631,{"v":20.64267997530958,"d":"20.6"},null,"0c'1c'2c'5c","2-Methylbutyroylcarnitine",0,"bp",{"$nulls":3},0.08,0.6,17136,"pos746",{"v":0.9064007490132531,"d":"0.91"},{"v":0.8189068755181232,"d":"0.819"},"H","posneg",12,17135.71289,9609.089844,4640.02832,10901,13514.56348,3498.814941,15647.55273,11719.94922,5529.935547,11181.89551,10313.23242,6952.106445,0,0,0,10852.0293,11323.96289,11896.29395,13485.63281,12335.53613,11197.54199,null,746,"bp",null,1,"pos3686",0.021512379210215433,1,-0.40911605200452755]
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[370.07508511360686,18.268861,"C12H18O13",2,"Digalacturonate",6,"TBR","KEGG_Metacyc",0.9055295923475513,{"v":18.78447994597302,"d":"18.8"},null,"0c'1c'2c'5c",null,13.97914350000002,"oxidation>H2O elimination",{"$nulls":3},0.13,0.59,14793,"neg330",{"v":0.7846525232894165,"d":"0.78"},{"v":0.33404723871104114,"d":"0.334"},"H","neg",12,8016.022461,11981.38184,13335.87598,3566.512451,14793.00293,10766.45117,4893.374512,14008.95508,13613.90234,6914.788574,7581.614258,11658.63965,0,0,0,5854.946289,7078.111328,6446.631836,7017.554199,8450.239258,7462.549805,null,330,"oxidation>H2O elimination",null,null,2231,0.4020976590557645,1,0.9892596023044491]
[688.5522764170021,8.702669326666667,"C38H77N2O6P",1,"[SP (18:0/14:0)] N-(octadecanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine",5,0,"Lipidmaps",0.5176327533630218,{"v":31.055636210204657,"d":"31.1"},null,"0c'1c'2c'5c","[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine",-14.015357799999947,"686.53+H2",null,-2.8,"xC13x2+xO18",0.21,0.52,818909,"pos15",{"v":0.7827224496128143,"d":"0.78"},{"v":0.559489041081689,"d":"0.559"},"H","pos",12,818908.5625,501134.3125,272878.25,462710.0938,437300.5313,285772.1875,536768.1875,480999.3438,290043.3125,556968.9375,388920,300926.1875,0,0,0,311945.5313,387582.1875,355266.9063,328474.4063,258453.3594,212938.5625,null,15,"686.53+H2",null,1,"pos394",0.14447118468390163,1,-0.06056188180701867]
[163.08434756205216,18.257472166666666,"C6H13NO4",9,"Bicine",5,0,"HMDB",-0.6894459803709729,{"v":6.959649538116937,"d":"7.0"},null,"0c'1c'2c'5c","L-Alanine",74.03666272000001,"potential bp","C3H6O2",null,null,0.19,0.56,15242,"pos4",{"v":0.7789715388134899,"d":"0.78"},{"v":0.46379504683464046,"d":"0.464"},"H","pos",12,11652.25098,8224.407227,4703.263672,8042.133301,12560.60449,3496.519043,15242.21387,9781.236328,4793.148926,6536.082031,7054.441406,5556.536133,0,0,0,6628.192383,8563.203125,11929.12695,10591.63867,9907.03418,9314.03418,null,4,"potential bp",null,null,"pos212",0.25922288943991945,1,-0.8510927405467871]
[259.0457717057654,17.179740733333333,"C6H14NO8P",8,"glycerophosphoserine",7,0,"Metacyc",0.23820414510560634,{"v":-25.001354933925683,"d":"-25.0"},null,"0c'1c'2c'5c","glycerophosphoserine",0,"bp",null,null,"xNa+",0.05,0.36,168842,"neg175",{"v":0.7777773571634898,"d":"0.78"},{"v":0.39846891512291926,"d":"0.398"},"H","negpos",12,168841.8906,107635.2969,84782.79688,108317.7813,111488.7188,83187.17188,108495.0859,94853.97656,75700.14063,93364.86719,85039.57031,102575.3984,0,0,0,66595.42969,74865.96875,77775.64844,71487.64844,72284.07031,70828.45313,null,175,"bp",null,1,1809,0.364240240830381,1,0.1432179673724599]
[172.01380452872195,15.130333406666667,"C3H9O6P",3,"sn-Glycerol 3-phosphate",10,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",0.7239465406621123,{"v":-2.4478826133677174,"d":"-2.4"},null,"0c'1c'2c'5c","sn-Glycerol 3-phosphate",0,"bp",null,{"v":0,"d":"0.0"},"xO18xC13x2-mer",0.14,0.76,7761662,"neg6",{"v":0.7764243932751219,"d":"0.78"},{"v":0.6666112511646801,"d":"0.667"},"H","negpos",12,7761661.5,2740115.25,1963423.125,5837273.5,3674737.25,2115407,5863619,3206165.75,2586982.5,2855670,2494876.25,4327739,1347.016846,1618.873901,1426.733032,2871260.75,2623519.25,2534986.75,2470143,2044410.75,2005332.75,null,6,"bp",null,1,261,0.07954383011620735,1,0.5929760935192488]
[701.5001239832059,7.899324443333333,"C38H72NO8P",4,"PC(14:1(9Z)/16:1(9Z))",5,0,"KEGG_HMDB",0.7897127504449515,{"v":5.055172074497386,"d":"5.1"},null,"0c","[PC (14:0/18:2)] 1-tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",-28.030892100000074,"natural alkane chains","-C2H4",-1.1,"xC13",0.12,1,82484,"pos101",{"v":0.7761203851714334,"d":"0.78"},{"v":0.7479287113670012,"d":"0.748"},"H","pos",9,4211.634766,40544.75,72304.23438,0,41332.78516,82484.35938,0,38722.23828,75741.15625,0,37032.69141,53820.44141,0,0,0,14417.58691,18068.28906,20637.69922,17359.50586,18592.24609,16146.84375,null,101,"natural alkane chains",null,1,"pos1691",0.039763634257886475,1,0.10648616652381644]
[648.511660293994,4.294971281666666,"C43H68O4",2,"[GL (8:0/8:0)] 1-(8-[5]-ladderane-octanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",5,0,"Lipidmaps",-0.15374569600926036,{"v":-16.415213795323606,"d":"-16.4"},null,"0c'1c'2c'5c","[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",45.98433220000004,"646.49+H2",null,2.1,"xC13",0.36,0.36,20360,"pos206",{"v":0.7760350032626221,"d":"0.78"},{"v":0.11843226923761589,"d":"0.118"},"H","pos",12,20110.19336,17183.22656,14690.18457,20359.69336,19544.36914,16124.91797,15118.33984,15202.93555,11641.52441,12879.08301,12841.4375,14620.57617,0,0,0,11222.15625,8625.000977,7721.643066,6016.355957,5023.397461,4297.661621,null,206,"646.49+H2",null,1,"pos2362",1.7944425687108214,1,-0.5031520168321207]
[767.546009461865,5.822714798333333,"C43H78NO8P",31,"[PE (18:0/20:4)] 1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine",5,0,"KEGG_Lipidmaps_HMDB",-0.6521239077595584,{"v":-3.04471724628196,"d":"-3.0"},null,"0c'1c'2c'5c","PE(18:1(11Z)/P-18:1(11Z))",39.99404979999997,"potential bp",null,2.9,"x-H2OxC13",0.57,0.57,68224,"pos31",{"v":0.7727227209990354,"d":"0.77"},{"v":0.25619910652309186,"d":"0.256"},"H","pos",12,65913.99219,61834.77734,39872.07813,68223.98438,62336.90234,48088.21875,56793.44141,54564.35156,44487.72266,44700.05078,42915.39453,41908.99219,0,0,0,29496.35352,19083.9082,24370.73242,19833.00781,4978.893555,6237.833008,null,31,"potential bp",null,1,"pos884",0.8136416344601951,1,-2.2316562940655533]
[115.06341419380797,16.24935557,"C5H9NO2",4,"L-Proline",10,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",0.7317170866469257,{"v":-1.2797352976913858,"d":"-1.3"},null,"0c'1c'2c'5c","L-Proline",0,"bp",null,-0.1,"x2-merx-FAxO18xC13xACN",0.07,0.25,19600000,"pos6",{"v":0.7712418300653595,"d":"0.77"},{"v":0.2592395138982987,"d":"0.259"},"H","posneg",12,19600000,14300000,12000000,14800000,13900000,10900000,17200000,13500000,11300000,12000000,11300000,12100000,0,0,0,11600000,14100000,14000000,13400000,12700000,13900000,null,6,"bp",null,1,"pos222",0.7964889466840052,1,0.689185685918419]
[791.5458935690042,5.698605545,"C45H78NO8P",26,"[PE (18:0/22:6)] 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine",5,0,"KEGG_Lipidmaps_HMDB",-0.7787617773946014,{"v":-5.288915904425871,"d":"-5.3"},null,"0c'1c'2c'5c","PE(18:1(11Z)/P-18:1(11Z))",63.9934753,"789.53+H2",null,{"v":-2,"d":"-2.0"},"xC13",0.75,0.75,180573,"pos31",{"v":0.7710797577469546,"d":"0.77"},{"v":0.24328196790350887,"d":"0.243"},"H","pos",12,171965.5469,176902,118063.9453,180573.4375,136504.1875,123227.3438,144653.875,122205.2344,124238.0078,112367.4922,93405.67969,154268.25,0,0,0,67842.13281,41003.03516,22843.88477,17843.01172,11906.25586,12351.08105,null,31,"789.53+H2",null,1,"pos867",0.6237737668963805,1,-2.8897859710102964]
[125.01460765099591,16.53896117,"C2H7NO3S",1,"Taurine",8,"TBR","KEGG_Metacyc_HMDB",-0.4987334690106948,{"v":-0.24752008443907103,"d":"-0.2"},null,"0c'1c'2c'5c","Orthophosphate",27.037774370000008,"potential bp",null,-0.2,"xS34xC13",{"v":0.1,"d":"0.10"},0.59,255561,"neg26",{"v":0.769654723980495,"d":"0.77"},{"v":0.5929525250982428,"d":"0.593"},"H","negpos",12,255560.7188,162047.25,65218.21484,184777,181926.9688,60257.05469,193586.2188,169779.125,68781.17969,164244,140543.5156,66821.9375,0,0,0,139251.8594,150003.7813,166774.5781,173706,162626.7969,137419.3125,null,26,"potential bp",null,1,742,0.11807387722076763,1,-0.5567346615331049]
[675.5209042648754,5.927877335000001,"C37H74NO7P",4,"PE(14:0/P-18:0)",5,0,"KEGG_HMDB",0.9537311610633847,{"v":-1.2166693223249583,"d":"-1.2"},null,"0c'1c'2c'5c","PC(14:1(9Z)/15:0)",-13.978823499999976,"oxidation>H2O elimination",{"$nulls":4},0.57,12121,"pos573",{"v":0.7680802025992549,"d":"0.77"},{"v":0.49101419351625497,"d":"0.491"},"H","posneg",14,6025.550293,11670.70996,5163.634277,5883.758301,12120.9248,4123.00293,6843.930176,11156.63281,4855.244141,4718.145996,7643.192871,5196.893555,0,0,0,4590.201172,2118.134033,0,0,0,0,null,573,"oxidation>H2O elimination",null,null,"pos3415",0.2088491565890039,1,0.4643828150948764]
[672.4737467647866,4.720450931666666,"C37H69O8P",2,"[GP (16:0/18:2)] 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate",5,0,"KEGG_Lipidmaps_HMDB",1.0956047779785036,{"v":-16.514292376260247,"d":"-16.5"},null,"0c'1c'2c'5c","[GP (18:0/18:2)] 1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate",-28.031279900000072,"674.49-H2","-C2H4",-2.5,"xC13",0.89,0.89,25647,"neg341",{"v":0.7656931433656546,"d":"0.77"},{"v":0.619122363429358,"d":"0.619"},"H","negpos",12,24701.73828,12729.90332,8550.323242,25647.13281,12515.72266,7391.683594,18271.25391,11218.2627,5747.80127,20679.5918,9096.791992,5431.691406,0,0,0,7780.242188,4464.399414,2463.964111,1359.249634,1085.758057,959.6264648,null,341,"674.49-H2",null,1,2258,0.0965188904797995,1,0.841669467054491]
[757.5623323249789,7.81756298,"C42H80NO8P",34,"[PC (16:0/18:2)] 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",7,0,"KEGG_Metacyc_Lipidmaps_HMDB",0.22747468654910552,{"v":4.062173605923414,"d":"4.1"},null,"0c'1c'2c'5c","[PC (16:0/18:2)] 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",0,"bp",null,{"v":-1,"d":"-1.0"},"xNa+x-H2OxC13",0.26,0.34,2948079,"pos51",{"v":0.7621653946914767,"d":"0.76"},{"v":0.2457181851439953,"d":"0.246"},"H","pos",12,1927115.5,2318606.25,2277335.25,2220747.5,2948078.75,2005021.625,2595232,2570630.75,1649651.875,2145993.75,1777792.25,1047862.313,0,0,0,1884448.5,2864638,2463468.5,2080628.625,1604437.5,1428445.375,null,51,"bp",null,1,"pos1218",0.745662226689522,1,-1.1686169751882156]
[113.04771069592229,16.386577836666667,"C5H7NO2",6,"(S)-1-Pyrroline-5-carboxylate",6,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",0.2715307521149977,{"v":18.925529727485927,"d":"18.9"},null,"0c'1c'2c'5c","Orthophosphate",15.07088177,"potential bp",{"$nulls":3},0.47,0.6,22818,"neg26",{"v":0.7600125288162435,"d":"0.76"},{"v":0.5859910319928496,"d":"0.586"},"H","neg",12,22818.43945,13123.14648,6007.603027,8828.679688,16470.80469,5524.649902,19945.08594,15590.25781,10069.91309,7243.926758,15778.32715,8859.655273,781.107666,1158.822998,946.8771973,4149.857422,16604.81055,16409.10742,10948.06641,8706.192383,7519.528809,null,26,"potential bp",null,null,762,0.12272624690204079,0.04790044566853429,0.24591393647374143]
[741.5305413338465,5.822986,"C41H76NO8P",20,"[PE (18:1/18:2)] 1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine",5,0,"KEGG_Metacyc_Lipidmaps_HMDB",-0.4162535311246909,{"v":-3.0399180077025734,"d":"-3.0"},null,"0c'1c'2c'5c","PE(18:1(11Z)/P-18:1(11Z))",13.978947500000004,"739.51+H2",null,-1.1,"xNa+x-H2OxC13",0.76,0.76,147198,"pos31",{"v":0.7597464740408965,"d":"0.76"},{"v":0.3200550823077931,"d":"0.320"},"H","posneg",12,79010.53906,106097.6797,144367.5,104512.1719,115648.6094,144402.7969,93861.60938,106007.1875,147197.7969,69990.54688,71618.26563,108709.2031,805.6885986,0,0,60877.34766,32885.41797,23965.43555,16493.18359,9934.550781,9222.262695,null,31,"739.51+H2",null,1,"pos870",0.44689632633687915,1,-1.5578583142846263]
[163.06647035621103,13.832127831666666,"C6H13NO2S",6,"S-Methyl-L-methionine",6,"Trypanocyc","KEGG_Metacyc",-1.4082810751638601,{"v":15.890330908291482,"d":"15.9"},null,"0c'1c'2c'5c",null,-98.1274257,"fragment?",{"$nulls":3},0.11,0.2,6519,"pos687",{"v":0.7503801984660309,"d":"0.75"},{"v":0.1648837906182412,"d":"0.165"},"H","posneg",12,5793.384766,4339.699707,6518.56543,5322.027832,5876.645508,5520.754883,4262.766113,5226.244141,3786.045166,3897.189697,5105.373535,3492.505127,0,0,0,7881.170898,8433.1875,10810.97754,9638.885742,9367.208984,9976.283203,null,687,"fragment?",null,null,"pos3598",0.9919689071954546,1,-1.5699097363677652]
[240.1473070631016,16.082333373333334,"C12H20N2O3",2,"Slaframine",5,0,"KEGG",-0.3453582435087684,{"v":-14.566656845955462,"d":"-14.6"},null,"0c'1c'2c'5c","Isopyridoxal",73.0890091,"potential bp","C4H11N",null,null,{"v":0.1,"d":"0.10"},0.32,16206,"pos229",{"v":0.7481649035056257,"d":"0.75"},{"v":0.17771802077715484,"d":"0.178"},"H","pos",12,16038.71484,14363.8125,10291.9082,16205.61426,12583.15527,8353.25293,13938.31836,13556.63281,11753.73047,10715.55469,9357.880859,10372.71289,0,0,0,11286.77148,11653.49316,9401.945313,10811.91895,10210.63379,9232.488281,null,229,"potential bp",null,null,"pos2489",1.2638174900110477,1,-0.49386337285413867]
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[437.29057633850306,7.397007411666666,"C21H44NO6P",1,"[PE (16:1)] 1-(1Z-hexadecenyl)-sn-glycero-3-phosphoethanolamine",5,0,"Lipidmaps_HMDB",-0.09984547971181011,{"v":18.8861161537203,"d":"18.9"},null,"0c'1c'2c'5c","Thymine",311.247531,"potential bp",{"$nulls":3},0.36,0.84,29160,"pos307",{"v":0.6954821312790476,"d":"0.70"},{"v":0.48742591118473366,"d":"0.487"},"H","posneg",12,20545.63672,8645.092773,7073.107422,11687.32129,9394.381836,5449.799316,29159.95898,9214.458008,6260.868652,7284.071289,11682.96875,6253.810547,0,0,0,5156.519043,18948.76172,20219.37891,18895.6582,17489.64063,13967.01074,null,307,"potential bp",null,null,"pos2854",0.21651236903101634,1,-0.16990988737492121]
[858.52698887397,4.352995385,"C45H79O13P",15,"PI(16:0/20:4(5Z,8Z,11Z,14Z))",5,0,"KEGG_HMDB",1.3614891498935306,{"v":-26.34977787829656,"d":"-26.3"},null,"0c'1c'2c'5c","[PI (18:0/18:0)] 1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)",-4.031351099999938,"860.54-H2",null,0.8,"xC13",0.39,0.39,24391,"neg64",{"v":0.6951327638469836,"d":"0.70"},{"v":0.23415198399007683,"d":"0.234"},"H","neg",12,24391.10156,13210.61621,17268.45898,23784.6875,12753.27832,20156.68555,19194.91016,11901.82617,17446.33789,11495.1123,9963.029297,16683.91602,0,0,0,12026.9707,10954.50684,6647.766113,7791.916992,4751.242676,4776.544922,null,64,"860.54-H2",null,1,1156,0.699637912774585,1,0.8198938036318102]
[276.09575099719945,17.425129533333333,"C10H16N2O7",2,"GammaGlutamylglutamicacid",5,0,"KEGG_Metacyc_HMDB",0.0036118017607670028,{"v":21.053577493853012,"d":"21.1"},null,"0c'1c'2c'5c","D-myo-Inositol 1,2-cyclic phosphate",34.0764556,"potential bp",{"$nulls":3},0.08,0.77,38697,"pos142",{"v":0.6929744731732109,"d":"0.69"},{"v":0.5622226490209463,"d":"0.562"},"H","posneg",12,38697.12109,14858.87305,8453.297852,26211.42188,16999.46094,7874.57666,24951.36523,13674.27539,10371.86426,14865.20313,12507.33594,15598.31738,0,0,0,13878.28223,14935.34863,14524.2373,17013.86914,14311.98438,16223.96484,null,142,"potential bp",null,null,"pos1995",0.15694732349498036,1,-0.11372866120420938]
[765.5302457583109,5.773778703333333,"C43H76NO8P",28,"PE(20:2(11Z,14Z)/18:3(6Z,9Z,12Z))",5,0,"KEGG_Metacyc_HMDB",-0.8284955067791697,{"v":-3.918080485766875,"d":"-3.9"},null,"0c'1c'2c'5c","[PE (16:0/22:6)] 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine",2.015590800000041,"double bond","H2",-3.8,"xNa+x-H2OxC13",0.63,0.63,92060,"pos329",{"v":0.6921634849759305,"d":"0.69"},{"v":0.3544870519417235,"d":"0.354"},"H","posneg",12,80585.08594,61225.26172,30920.81445,92059.61719,61221.34766,33098.61719,77703.94531,53418.26563,28891.2793,52810,39061.63672,27686.56641,0,0,0,32834.46875,21869.50977,15627.24414,11473.35938,7194.268066,6862.168457,null,329,"double bond",null,1,"pos2901",0.4002525894130977,1,-2.369336165820353]
[106.02659149631589,9.504358781666667,"C3H6O4",2,"D-Glycerate",8,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",-0.1745192461669941,{"v":-1.1963880059588232,"d":"-1.2"},null,"0c'1c'2c'5c","D-Glycerate",0,"bp",null,-0.2,"xC13",0.08,0.5,290556,"neg114",{"v":0.6889659546661571,"d":"0.69"},{"v":0.25207062642598366,"d":"0.252"},"H","neg",12,195309.9375,235338.2031,194910.7656,177122.5156,255518.75,290555.6563,161298.6875,225802.9219,227981.5313,150671.0781,211286.7031,69031.00781,1368.419189,572.890564,2437.487549,166496.8125,161701.125,169129.3438,155572.125,147882.3594,136177.1719,null,114,"bp",null,1,1541,0.7464133715773117,0.7297211771737984,-0.17825713752989927]
[309.16884773997,16.442908414999998,"C15H23N3O4",2,"Pro-Pro-Pro",5,0,"Peptides",-0.03965479031298934,{"v":-9.322594966762008,"d":"-9.3"},null,"0c'1c'2c'5c","Ectoine",167.09457790000002,"potential bp","C9H13NO2",{"$nulls":3},0.53,7553,"pos224",{"v":0.6870005428284606,"d":"0.69"},{"v":0.4286917844848296,"d":"0.429"},"H","pos",16,2371.603027,4738.479492,7553.356445,2671.715576,2581.99707,4421.669922,2310.236816,3628.37793,5280.095215,2322.590576,2969.843018,4781.356934,0,0,0,2519.949707,1788.112305,0,2183.843994,2062.658203,0,null,224,"potential bp",null,null,"pos2465",0.2801799004299741,1,-0.1313198230154086]
[320.0506218541885,17.315092866666664,"C8H17O11P",1,"octulose 8-phosphate",5,0,0,-0.719091388874299,{"v":0,"d":"0.0"},null,"0c'1c'2c'5c","D-myo-Inositol 1,2-cyclic phosphate",78.03145659999998,"potential bp",null,-2.4,"xC13",0.09,0.3,197423,"neg12",{"v":0.6850784679742788,"d":"0.69"},{"v":0.20393831364692847,"d":"0.204"},"H","negpos",12,197423.0156,134317.8438,112070.9609,130144.6406,141461.8438,111576.2031,127852.5625,125121.7266,99024.46094,83769.28906,93072.85156,127203.7813,0,0,0,70858.32031,80406.04688,89992.14063,79733.86719,71840.38281,77417.89063,null,12,"potential bp",null,1,449,0.8740158963347086,1,-0.7186357999277672]
[687.4835740744388,5.866660195,"C37H70NO8P",9,"[PE (16:1/16:1)] 1,2-di-(9Z-hexadecenoyl)-sn-glycero-3-phosphoethanolamine",7,0,"KEGG_Lipidmaps_HMDB",-0.4740840499825747,{"v":-2.2728400924540053,"d":"-2.3"},null,"0c'1c'2c'5c","[PE (16:1/16:1)] 1,2-di-(9Z-hexadecenoyl)-sn-glycero-3-phosphoethanolamine",0,"bp",null,-1.4,"xC13",0.62,0.72,106861,"pos373",{"v":0.6844495729728073,"d":"0.68"},{"v":0.5456192456120781,"d":"0.546"},"H","posneg",12,17298,86770.8125,103595.3516,19837.83008,84203.89844,106860.9297,15940.12207,76170,97525.5625,10734.16016,77611.125,53790.36328,0,0,0,34458.93359,17034.06055,13080.12793,12116.70801,9938.15918,7324.356445,null,373,"bp",null,1,"pos3027",0.14717607471876137,1,-1.044388093877583]
[798.6613015036344,8.298281225,"C46H92N2O6P",1,"SM(d17:1/24:1(15Z))",5,0,"HMDB",-0.22348861142533538,{"v":9.619838173175436,"d":"9.6"},null,"0c'1c","SM(d18:1/24:1(15Z))",-14.015871099999913,"800.67-H2",{"$nulls":3},0.52,0.88,23372,"pos358",{"v":0.68401806863876,"d":"0.68"},{"v":0.5606924887849312,"d":"0.561"},"H","posneg",10,18318.36914,23372.16602,4705.811523,12362.14063,16371.90039,6734.70752,17503.32813,21379.37695,0,14778.74023,16957.19922,0,0,0,0,11407.99219,13628.93262,6885.150391,6831.277832,4366.19873,3336.022461,null,358,"800.67-H2",null,null,"pos2999",0.13391388954942793,1,-2.5195906530173717]
[86.03673620752014,6.03264567,"C4H6O2",7,"Diacetyl",6,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",-0.5089972280731095,{"v":-19.917569995281003,"d":"-19.9"},null,"0c'1c'2c'5c",null,-156.090123,"fragment?",{"$nulls":3},0.23,0.6,12080,"neg172",{"v":0.6791795927959745,"d":"0.68"},{"v":0.44615431428879493,"d":"0.446"},"H","neg",12,4014.544434,7571.723145,12080.08594,3731.777588,4409.850586,7925.047363,2792.904053,5006.025879,5097.434082,3071.753906,3965.869385,9036.081055,0,0,1435.862793,6007.532715,3955.227539,5148.244629,3439.741211,3786.633057,3686.210205,null,172,"fragment?",null,null,1806,0.24003406199638155,0.5168135535210062,-0.43818469255734527]
[414.3129542055549,5.243093533333334,"C27H42O3",28,"[ST hydroxy(3:0)] (5Z,7E)-(1S,3R)-1,3-dihydroxy-9,10-seco-5,7,10(19)-cholestatrien-22-one",5,0,"Lipidmaps",-1.0759835770577673,{"v":4.636452349893242,"d":"4.6"},null,"0c'1c'2c'5c","7alpha-Hydroxycholest-4-en-3-one",13.978837400000032,"416.33-H2",null,null,"x-H2O",{"v":0.2,"d":"0.20"},0.7,13094,"pos167",{"v":0.6786111971902585,"d":"0.68"},{"v":0.24314024110895494,"d":"0.243"},"H","pos",12,6838.453613,10950.89746,6223.46875,12884.46973,10286.02246,5073.277344,13093.7793,6809.523438,2682.944092,6214.120117,6847.930176,3233.318115,0,0,0,4644.788086,7132.880859,6512.594727,6746.337891,8012.731445,5076.441895,null,167,"416.33-H2",null,null,"pos2155",0.6405098479467702,1,-1.1414064811251983]
[163.0843911940785,16.282927845,"C6H13NO4",9,"Bicine",7,0,"HMDB",-0.42190353721616164,{"v":-4.32286042809902,"d":"-4.3"},null,"0c'1c'2c'5c","Bicine",0,"bp",{"$nulls":3},0.25,0.59,29001,"neg387",{"v":0.6764859941983572,"d":"0.68"},{"v":0.4423782516349779,"d":"0.442"},"H","neg",12,27329.05469,21118.64844,7520.170898,22401.36914,27925.91406,6792.503418,29001.25,25331.11914,6754.686035,17597.25781,15033.32324,5230.901855,0,0,0,15783.17676,17262.42969,26031.65039,24430.57813,26112.66211,31245.87891,null,387,"bp",null,1,2357,0.25079639580688523,1,-0.5451163158562569]
[169.99814480605613,14.944588838333335,"C3H7O6P",7,"DL-Glyceraldehyde 3-phosphate",6,"Trypanocyc","KEGG_Metacyc",0.6753374971906608,{"v":7.029841223802835,"d":"7.0"},null,"0c'1c'2c'5c","D-Gluconic acid",-26.060244600000004,"fragment?","xK+",null,null,0.12,0.56,162075,"neg55",{"v":0.6726739920421458,"d":"0.67"},{"v":0.3931217263448066,"d":"0.393"},"H","negpos",12,162075.2188,102957.5547,63504.69922,63247.93359,97549.67969,73283.0625,49001.44141,55309.66797,48658.91016,39185.38672,62053.24219,119759.9844,0,0,0,35876.82813,37752.53516,39396.24609,37715.22266,32526.60547,27967.85742,null,55,"fragment?",null,null,1094,0.3070037345829978,1,0.5458886788537778]
[717.5313779346626,5.950249146666667,"C39H76NO8P",17,"[PE (16:0/18:1)] 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine",5,0,"KEGG_Metacyc_Lipidmaps_HMDB",0.7357658914596991,{"v":-0.8361137846001583,"d":"-0.8"},null,"0c'1c'2c'5c",null,-14.047969399999943,"fragment?",null,2.6,"xC13",0.65,0.65,62689,"pos296",{"v":0.6614428603550131,"d":"0.66"},{"v":0.26330858988023526,"d":"0.263"},"H","posneg",12,50796.52734,57673.58984,25181.32617,62688.69531,55757.11719,23404.5957,54389.77734,42547.82031,31237.38086,31160.27344,24047.03516,33195.48438,780.3409424,0,0,28587.51953,13452.18945,13657.93652,7439.382813,7960.666992,5799.277832,null,296,"fragment?",null,1,"pos2792",0.7193033884208153,1,-0.10438575562108385]
[402.2478677203995,14.33233757,"C18H34N4O6",9,"Ala-Leu-Leu-Ser",5,0,"Peptides",0.09377402657142557,{"v":30.227710928804196,"d":"30.2"},null,"2c'5c",null,306.17908992,"potential bp",{"$nulls":3},0.34,0.93,7667,"pos702",{"v":0.6600995266353198,"d":"0.66"},{"v":0.5994749704728666,"d":"0.599"},"H","posneg",10,7667.371094,4791.447754,0,2121.759766,4868.353027,0,6028.046387,4027.485352,1626.960571,2090.981445,1968.965698,4164.113281,0,0,0,2256.688232,2088.554932,2990.859619,4795.918945,4579.747559,4264.976074,null,702,"potential bp",null,null,"pos3621",0.12058076180566213,1,0.02958375189758373]
[493.31670751274925,9.934075871666666,"C24H48NO7P",3,"[PC (16:1)] 1-(9Z-hexadecenoyl)-sn-glycero-3-phosphocholine",5,0,"Metacyc_Lipidmaps",-0.2685641838115751,{"v":24.502287913956657,"d":"24.5"},null,"0c'1c'2c'5c","[PC (16:0)] 1-hexadecanoyl-sn-glycero-3-phosphocholine",-2.0159000999999535,"double bond","-H2",null,null,0.37,0.37,3833,"pos548",{"v":0.6598681962065165,"d":"0.66"},{"v":0.3711223010354816,"d":"0.371"},"H","posneg",12,3832.976563,2652.42334,1209.459351,2736.495117,3055.427246,812.5379639,2722.084229,2632.760986,1314.215698,1564.958374,1336.202637,2176.431885,0,0,0,1758.371826,3803.663818,4203.033203,6270.101074,5477.059082,6183.451172,null,548,"double bond",null,null,"pos3367",0.39742048355088294,1,-0.3602147455471605]
[805.58242536362,7.877810188333333,"C43H84NO10P",1,"[PS (18:0/19:0)] 1-octadecanoyl-2-nonadecanoyl-sn-glycero-3-phosphoserine",5,0,"Lipidmaps",-1.0608903774475147,{"v":23.83670262980291,"d":"23.8"},null,"0c'1c'2c'5c","[GP (18:0/18:0)] 1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphothreonine",2.0139350000000604,"double bond","H2",null,"x-H2O",0.21,0.51,25712,"neg205",{"v":0.6581938342222602,"d":"0.66"},{"v":0.2621632289828536,"d":"0.262"},"H","neg",12,18296.5,25711.58203,14180.60059,16569.06445,18184.12695,12025.02539,24082.125,17537.84961,12630.49707,14039.9707,18597.52734,5661.934082,0,0,0,18818.40625,21231.19531,27883.03906,22658.58008,21066.35156,14331.29785,null,205,"double bond",null,null,1886,0.5693715751124082,1,-1.6756802598023814]
[398.31853048794216,5.184545389999999,"C27H42O2",10,"[ST (4:0/2:0)] (5Z,7E,22E)-(1S,3R)-9,10-seco-5,7,10(19),22-cholestatetraene-1,3-diol",5,0,"Lipidmaps",0.12675269430686664,{"v":10.433931653335858,"d":"10.4"},null,"0c'1c'2c'5c","7alpha-Hydroxycholest-4-en-3-one",-2.0155846999999767,"396.30+H2","-H2",0.4,"xC13",0.13,0.55,27806,"pos167",{"v":0.657944998230832,"d":"0.66"},{"v":0.3180700132753641,"d":"0.318"},"H","pos",12,23803.44531,20063.85156,9378.712891,27806.15234,21622.55664,8127.325195,24414.75,19452.07617,6474.478027,13147.30859,15875.44336,6010.193848,0,0,0,11463.74316,13268.3125,14859.23535,12474.70215,11637.38184,10047.04492,null,167,"396.30+H2",null,1,"pos2148",0.44953963557286764,1,0.06276384664282833]
[116.01092046803763,9.254737006666666,"C4H4O4",3,"Formylpyruvate",7,0,"KEGG",-0.34076057029864304,{"v":13.802735268923977,"d":"13.8"},null,"0c'1c'2c'5c","Formylpyruvate",0,"bp",{"$nulls":3},0.16,0.65,44263,"neg340",{"v":0.6507195567408514,"d":"0.65"},{"v":0.3262452434306433,"d":"0.326"},"H","neg",12,23931.84375,44262.69141,28998.67773,23829.6543,36704.84375,27340.21484,33251.27734,33089.54297,25088.48438,36663.80859,16080.19824,10501.51758,0,0,0,29798.1875,20895.40039,23147.41602,31979.73633,25665.83008,26749.42188,null,340,"bp",null,1,2251,0.42417389505278974,0.33038993222464397,-0.3749645723460947]
[131.05833355588064,17.23180155,"C5H9NO3",14,"L-Glutamate 5-semialdehyde",8,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",0.7138496027628962,{"v":14.440564327747774,"d":"14.4"},0.6756986031465437,"0c'1c'2c'5c","L-Glutamate 5-semialdehyde",0,"bp",null,-0.8,"x-FAxC13",0.09,0.7,987131,"pos118",{"v":0.6396688765640252,"d":"0.64"},{"v":0.4752803281843879,"d":"0.475"},"H","posneg",12,987130.625,584440.8125,174639,770025.75,563093.75,156313.7031,726081.0625,506949.7813,155380.7031,522774.625,395711.6875,198510.1563,2319.814209,2190.511475,2308.623779,455605.7188,467980.125,506929.625,564880.625,546563.6875,568577.625,null,118,"bp",null,1,"pos1804",0.22942935237260864,1,0.6134677224541228]
[384.3392356493919,5.166478548333333,"C27H44O",28,"[ST (2:0)] 5alpha-cholesta-8,24-dien-3beta-ol",6,"Trypanocyc_TBR","KEGG_Metacyc_Lipidmaps_HMDB",0.04071765686762796,{"v":13.019514258929668,"d":"13.0"},null,"0c'1c'2c'5c","7alpha-Hydroxycholest-4-en-3-one",-15.994878700000015,"oxidation/reduction",null,3.7,"xC13",{"v":0.2,"d":"0.20"},0.69,39981,"pos167",{"v":0.6392578471045809,"d":"0.64"},{"v":0.47043929603979984,"d":"0.470"},"H","pos",12,39981.37109,32195.4043,5627.800293,38811.17578,32493.78516,6845.668457,38942.90625,26833.87695,7267.96582,22882.02344,17001.7207,9853.441406,1922.711914,982.4586182,866.4761353,19322.31836,25641.25781,32737.80664,24990.91992,22924.70703,19998.74023,null,167,"oxidation/reduction",null,1,"pos2147",0.23849886635948125,1,-0.023416814016848458]
[748.5050693729747,4.687277786666667,"C43H73O8P",1,"[GP (18:0/22:6)] 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphate",5,0,"Lipidmaps",1.0145202532110753,{"v":-17.338895843664012,"d":"-17.3"},null,"0c'1c'2c'5c","[GP (18:0/18:2)] 1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate",47.999829999999974,"746.49+H2",null,0.5,"xC13",null,0.73,35464,"neg341",{"v":0.6364346946757652,"d":"0.64"},{"v":0.496526355779072,"d":"0.497"},"H","negpos",18,35463.88672,14795.36035,8125.297363,33376.25781,13349.27148,8077.368652,22448.00195,10690.4834,6926.144531,20190.61719,8830.632813,8136.699707,0,0,0,7225.852539,4069.81543,1854.318359,1112.974243,1080.629639,815.7122803,null,341,"746.49+H2",null,1,2255,0.20106974836540392,1,0.5022015170420923]
[145.07380987744526,15.205724895,"C6H11NO3",9,"[FA oxo,amino(6:0)] 3-oxo-5S-amino-hexanoic acid",8,"TBR","KEGG_Metacyc_Lipidmaps_HMDB",-0.5522878120000596,{"v":2.7032647682100652,"d":"2.7"},null,"0c'1c'2c'5c","[FA oxo,amino(6:0)] 3-oxo-5S-amino-hexanoic acid",0,"bp",{"$nulls":3},{"v":0.2,"d":"0.20"},0.7,10377,"pos873",{"v":0.6328875971711607,"d":"0.63"},{"v":0.28563503562830683,"d":"0.286"},"H","posneg",12,7876.1875,9358.745117,10376.51367,2146.947998,6335.45166,5182.892578,5347.355469,5220.35498,7032.958008,1571.408691,6195.009766,9708.523438,547.6399536,955.3994751,0,2678.546875,5093.557617,4860.230957,4106.457031,4198.076172,4476.689941,null,873,"bp",null,1,"pos3861",0.6260171393752595,1,-0.6872360008593441]
[338.19937511568037,12.258958823333334,"C21H26N2O2",4,"1-Acetylaspidoalbidine",5,0,"KEGG",-0.16228387367145258,{"v":6.2324748477278975,"d":"6.2"},null,"0c'1c'2c","2'-Aminobiphenyl-2,3-diol",137.12067000000002,"potential bp",{"$nulls":4},0.8,5700,"pos993",{"v":0.6308881200331481,"d":"0.63"},{"v":0.555523338297814,"d":"0.556"},"H","posneg",17,5700.479004,3491.045898,549.5517578,3981.995361,3255.19043,490.0432739,4857.503418,3047.412598,492.6075134,3744.573486,2400.956055,0,0,0,0,2489.413086,2137.372559,2696.352051,2500.731201,2422.676514,2856.279297,null,993,"potential bp",null,null,"pos4005",0.1397819036636884,1,-0.23772955501919626]
[301.1637096980152,17.306203666666665,"C13H23N3O5",2,"Val-Pro-Ser",5,0,"Peptides",-0.20022984846399744,{"v":-5.952301302449594,"d":"-6.0"},null,"0c'1c'2c'5c","L-Glutamate 5-semialdehyde",170.10535999999996,"potential bp","C8H14N2O2",null,null,0.09,0.41,16656,"pos118",{"v":0.6267934090292645,"d":"0.63"},{"v":0.19248312397239553,"d":"0.192"},"H","pos",12,15395.80371,10680.84082,7822.404785,16655.55664,11557.57617,7114.926758,10718.48535,8635.71582,7043.156738,5944.627441,5570.198242,9732.875,0,0,0,6470.68457,8101.38623,8004.17334,8396.858398,7847.156738,8173.331543,null,118,"potential bp",null,null,"pos1809",0.8923504981919863,1,-0.29751254616015993]
[386.35546608447754,5.188169436666667,"C27H46O",14,"[ST] cholest-7-en-3beta-ol",8,"Trypanocyc_TBR","KEGG_Metacyc_Lipidmaps_HMDB",1.542842066594636,{"v":14.999646288071315,"d":"15.0"},null,"0c'1c'2c'5c","[ST] cholest-7-en-3beta-ol",0,"bp",{"$nulls":3},{"v":0.2,"d":"0.20"},0.2,10147,"neg878",{"v":0.6249737948845274,"d":"0.62"},{"v":0.04383463659859392,"d":"0.044"},"H","neg",12,9072.65625,10146.80273,7129.871582,7952.523926,8074.871582,7353.45459,7211.477539,6615.796387,5080.421387,4263.838379,6320.653809,5883.148926,0,0,0,6704.753906,7538.083008,9491.507813,8120.566895,6079.469727,5630.442383,null,878,"bp",null,null,3866,3.0890235068346206,1,1.6502962677927882]
[141.0190541900914,19.734361216666667,"C2H8NO4P",2,"Ethanolamine phosphate",10,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",-0.3248489261876136,{"v":0.1744224196277531,"d":"0.2"},null,"0c'1c'2c'5c","Ethanolamine phosphate",0,"bp",{"$nulls":3},0.05,0.48,18098,"neg470",{"v":0.6213146749852464,"d":"0.62"},{"v":0.16381367210150913,"d":"0.164"},"H","negpos",12,11347.55566,14038.89453,18097.98242,8518.919922,11789.74316,15758.30957,8327.599609,11636.67969,14606.5498,5729.823242,7358.274902,13929.41797,0,0,0,7791.587891,8343.942383,7780.284668,7835.719238,8632.692383,8526.518555,null,470,"bp",null,1,2499,0.9913354924582697,1,-0.41696479416633275]
[145.03735367438128,10.366572231666668,"C5H7NO4",2,"2-Oxoglutaramate",8,"TBR","KEGG_Metacyc_HMDB",-1.0778287755564682,{"v":19.836132373114978,"d":"19.8"},null,"0c'1c'2c'5c","2-Oxoglutaramate",0,"bp",{"$nulls":3},0.37,0.67,24627,"neg424",{"v":0.6190972184927982,"d":"0.62"},{"v":0.24938744117271916,"d":"0.249"},"H","neg",12,13062.24902,22084.98438,10070.31445,7699.521973,24626.9375,9422.839844,11863.82813,19393.98633,10158.41504,7988.319824,11035.33691,8970.401367,0,0,0,8897.628906,10633.16699,10527.0293,7761.35498,5108.807129,3747.566895,null,424,"bp",null,1,2426,0.793518154113448,1,-1.1769369177944442]
[465.3219125539673,9.992436105,"C23H48NO6P",3,"[PC (15:1)] 1-(1Z-pentadecenyl)-sn-glycero-3-phosphocholine",7,0,"Lipidmaps",-0.016001869044466238,{"v":24.943227845638543,"d":"24.9"},null,"0c'1c'2c'5c","5-Chloro-2-hydroxymuconic semialdehyde",377.32830178,"bp",{"$nulls":3},0.08,0.74,22195,"neg673",{"v":0.6175573901319927,"d":"0.62"},{"v":0.4692833012754545,"d":"0.469"},"H","neg",12,22194.74219,8249.004883,5647.742188,14272.24121,6354.506348,3390.790771,11960.80469,7851.180176,2686.016113,10431.52441,5337.456055,6519.585449,0,0,0,6824.435547,7769.545898,8020.281738,7039.041992,6657.137695,6782.540039,null,673,"bp",null,null,3575,0.24534076379344813,0.2284564393939394,0.15451668389726034]
[807.5034673843348,5.269397061666667,"C44H74NO10P",6,"PS(20:3(8Z,11Z,14Z)/18:3(9Z,12Z,15Z))",5,0,"Metacyc_HMDB",-1.935114134549199,{"v":-13.865019655631139,"d":"-13.9"},null,"0c'1c'2c",null,707.5889569,"potential bp",{"$nulls":3},{"v":0.5,"d":"0.50"},0.96,21070,"neg377",{"v":0.6172684041738514,"d":"0.62"},{"v":0.5388944077302562,"d":"0.539"},"H","neg",11,18745.42383,6569.850586,4374.103516,21070.09766,7624.505859,3587.042969,15257.80664,8048.314941,2897.668213,11688.2373,6638.077637,0,0,0,0,6827.439941,5061.897461,3785.464111,2970.258545,2137.921387,1828.448975,null,377,"potential bp",null,null,3038,0.15214197505849456,1,-2.5506961857785373]
[801.5528676024012,7.843355531666666,"C43H80NO10P",1,"[PG (17:0/20:4)] 1-heptadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-rac-glycerol) (ammonium salt)",5,0,"Lipidmaps",1.107354457866325,{"v":29.876951544598885,"d":"29.9"},null,"0c'1c'2c'5c","[GP (18:0/18:0)] 1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphothreonine",-2.015618399999994,"double bond","-H2",null,null,0.33,0.66,20971,"neg205",{"v":0.616548453152598,"d":"0.62"},{"v":0.23725333181126002,"d":"0.237"},"H","neg",12,13245.17285,17132.20898,12670.71387,13394.82422,20970.5918,14305.97266,17347.64258,8615.5,12019.85938,9076.594727,14528.57617,2936.065918,0,0,0,10674.89355,14810.22949,27729.67188,25484.4707,26565.57031,25748.03516,null,205,"double bond",null,null,1887,0.7659409605884143,1,0.49491487752327884]
[284.23531020501576,5.1450484266666665,"C17H32O3",7,"[FA methoxy(16:1)] 2-methoxy-5Z-hexadecenoic acid",5,0,"KEGG_Lipidmaps",0.5988175861573061,{"v":15.633265248057846,"d":"15.6"},null,"0c'1c'2c'5c",null,-255.29449000000005,"fragment?",null,null,"x-FA",0.52,0.52,16596,"pos198",{"v":0.6042611193921346,"d":"0.60"},{"v":0.29730029332390223,"d":"0.297"},"H","pos",12,16596.08594,8866.191406,6544.102539,15559.25586,11145.57227,6483.322754,11704.73145,8214.40625,5525.779297,7816.37207,4751.633789,6772.205078,2085.725098,1674.860107,1570.010498,6032.837402,8654.25293,6882.125977,3472.151123,2494.529785,2360.661865,null,198,"fragment?",null,null,"pos2308",0.5917220371946693,1,0.48832807935708755]
[696.4741347161278,4.6587901700000005,"C39H69O8P",4,"[GP (18:2/18:2)] 1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate",5,0,"Lipidmaps",1.6148735258256888,{"v":-18.05640089602918,"d":"-18.1"},null,"0c'1c'2c'5c","[GP (18:0/18:2)] 1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate",-4.030958499999997,"698.49-H2",{"$nulls":4},0.35,12260,"neg341",{"v":0.6028572643202029,"d":"0.60"},{"v":0.14849771970864944,"d":"0.148"},"H","neg",17,12259.89746,6979.230957,7988.620605,9014.344727,5301.390137,7551.978027,6127.821777,3872.604248,4913.641602,6929.026367,3337.42334,6147.996582,0,0,0,3758.191162,2185.459961,1246.091064,1432.782227,734.8405762,0,null,341,"698.49-H2",null,null,2268,1.1370336510327002,1,1.2741340831147638]
[507.3691718041826,9.604432395,"C26H54NO6P",6,"[PC (18:1)] 1-(11Z-octadecenyl)-sn-glycero-3-phosphocholine",7,0,"Lipidmaps",0.5948416929956999,{"v":21.911054276310516,"d":"21.9"},null,"0c'1c'2c'5c","[PC (18:1)] 1-(11Z-octadecenyl)-sn-glycero-3-phosphocholine",0,"bp",null,2.6,"xC13",0.14,0.73,50373,"pos518",{"v":0.5777672757533148,"d":"0.58"},{"v":0.438221533779088,"d":"0.438"},"H","posneg",12,50372.97266,24480.11914,9530.615234,36611.6875,25926.08203,7615.37793,32927.61719,18862.62695,7545.237793,27528.30859,12358.3418,8867.494141,0,0,0,16452.35352,25092.0918,23417.95313,22704.25391,23668.37695,24065.71094,null,518,"bp",null,1,"pos3310",0.26845134761928163,1,0.495497486804455]
[763.513896422688,5.749986098333333,"C43H74NO8P",24,"[PE (16:0/22:6)] 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine",7,0,"KEGG_Lipidmaps_HMDB",-1.7073351795116594,{"v":-4.348078367339613,"d":"-4.3"},null,"0c'1c'2c'5c","Met-Thr-Thr-Thr",537.4164526999999,"bp",null,-4.9,"xC13",0.63,0.68,143113,"neg329",{"v":0.5776885555723129,"d":"0.58"},{"v":0.4095761457165972,"d":"0.410"},"H","neg",12,143112.8125,78692.71875,29349.9082,129150.9375,72067.21094,34927.10547,122819.1406,68167.39844,26828.11719,78341.5625,45872.99609,20875.06445,0,0,0,50311.19922,40268.35547,24302.24609,16442.36523,11939.25586,11191.75195,null,329,"bp",null,1,2899,0.3060193342426564,1,-2.258763152458952]
[817.5622656020494,7.450848981666667,"C47H80NO8P",12,"PE(20:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",5,0,"KEGG_HMDB",0.16586915182013984,{"v":19.47226396933533,"d":"19.5"},null,"0c'1c'2c'5c",null,12.000237999999968,"819.57-H2",null,-3.3,"xC13",{"v":0.4,"d":"0.40"},0.61,93513,"pos38",{"v":0.5770956066679171,"d":"0.58"},{"v":0.3536484477969968,"d":"0.354"},"H","pos",12,93513.34375,63601.19141,21431.65625,43813.67578,53301.07813,22359.38281,71621.17188,49988.77344,18485.89648,37397.58984,45305.75781,20334.875,0,0,0,21664.6875,40125.47656,26881.94531,17063.44336,22039.91992,13380.72168,null,38,"819.57-H2",null,1,"pos1034",0.4296823841446551,1,-2.6915385624231027]
[806.4950991499576,4.35515105,"C41H75O13P",3,"PI(16:0/16:2(9Z,12Z))",7,0,"KEGG_HMDB",0.7305070190026481,{"v":-26.287238648129094,"d":"-26.3"},null,"0c'1c'2c","PI(16:0/16:2(9Z,12Z))",0,"bp",{"$nulls":4},0.57,5125,"neg671",{"v":0.5717844778564145,"d":"0.57"},{"v":0.38859638402673224,"d":"0.389"},"H","neg",16,1220.99292,4902.986328,4372.125488,1542.316528,5124.844727,4170.304688,1001.925415,2606.190674,3195.072021,0,3480.914063,2520.595703,0,0,0,1862.442627,1627.040161,845.2439575,0,862.0826416,708.4301758,null,671,"bp",null,1,2741,0.31203215639887977,1,0.11531386616949352]
[759.5774275272274,7.822290801666667,"C42H82NO8P",20,"[PC (16:0/18:1)] 1-hexadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine",5,0,"KEGG_Lipidmaps_HMDB",-0.5035305975176512,{"v":4.120158785173235,"d":"4.1"},null,"0c'1c'2c'5c","[PC (16:0/18:2)] 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",2.0150654999999915,"double bond","H2",{"v":-4,"d":"-4.0"},"xC13x-H2O",0.38,0.55,976743,"pos51",{"v":0.5706735094527883,"d":"0.57"},{"v":0.2032589314189382,"d":"0.203"},"H","pos",12,745874.8125,883823.0625,376464.2188,729810.0625,976743.25,292246.125,857631.25,802116.3125,233415.8906,509866.8438,462802.875,172193.8438,0,0,0,590062.6875,838847.1875,633140.4375,492175.0938,358828.5938,275629.3438,null,51,"double bond",null,1,"pos1221",0.805993993938211,1,-1.9350222987626542]
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[150.05284925353718,14.955911085,"C5H10O5",37,"D-Xylulose","rp","TBR","KEGG_Metacyc_HMDB",0.1283117207762679,{"v":27.568017062099706,"d":"27.6"},null,"0c'1c'2c'5c","2-C-Methyl-D-erythritol 4-phosphate",-65.9874398,"fragment?","-H3O2P",{"v":-1,"d":"-1.0"},"xC13",0.06,0.21,173979,"neg4",{"v":1.1753802357981487,"d":"1.18"},{"v":0.1676332066871698,"d":"0.168"},"H","neg",12,142835.5938,137918.1875,108171.1719,140923.7344,155619.5469,101971.2109,173978.6875,161108.5938,123985.9844,155522.4375,149528.6094,152083.6563,0,0,0,138669.5938,152360.7656,162320.1875,163238.8906,150583.9219,162524.3594,null,4,"fragment?",null,1,140,1.4326836035757355,1,0.021325822438495845]
[79.96619560840115,15.135985746666668,"[PO3]3-",1,"Phosphite","rp",0,"KEGG_HMDB",-1.6806024630207756,{"v":29.358200121624836,"d":"29.4"},null,"0c'1c'2c'5c","sn-Glycerol 3-phosphate",-92.04757862,"fragment?","-C3H8O3",null,null,0.19,0.83,131652,"neg6",{"v":0.7389716104958669,"d":"0.74"},{"v":0.6501660890131049,"d":"0.650"},"H","neg",12,131651.7344,40477.82422,29818.34766,90821.07031,58911.42188,30882.21484,95679.44531,47340.89844,38832.09375,39296.64063,37288.51172,72648.61719,3216.306152,2111.249268,1786.321289,33644.22266,43819.08594,44463.58203,35247.36719,30100.04297,28613.92188,null,6,"fragment?",null,null,267,0.08753551499410024,1,-1.58341642042577]
[120.04232783575502,14.946159973333332,"C4H8O4",9,"D-Erythrose","rp",0,"KEGG_Metacyc_HMDB",0.5650989259047149,{"v":30.386246360837802,"d":"30.4"},null,"0c'1c'2c'5c","2-C-Methyl-D-erythritol 4-phosphate",-95.99795060000001,"fragment?",null,-0.9,"xO18xFAx-H2Ox-FAxC13",0.04,0.19,1039317,"neg4",{"v":1.0321225876191136,"d":"1.03"},{"v":0.784901470476544,"d":"0.785"},"H","neg",12,950288.1875,816743.375,691830.125,835849.3125,895068.25,610917.5625,1039317.375,929614.0625,749768.875,937823.5625,829490.75,770532.375,542.1524658,671.4125366,0,843801.375,889553.8125,883269.0625,956853.625,903581.0625,927691.25,null,4,"fragment?",null,1,128,0.028996006960463668,1,0.5198169378388818]
[132.04232490288194,14.428452313333334,"C5H8O4",16,"Deoxyribonolactone","rp",0,"KEGG_Metacyc_HMDB",0.49153110423879925,{"v":34.489649935289805,"d":"34.5"},null,"0c'1c'2c'5c","D-Glucose",-48.02114510000001,"fragment?",{"$nulls":3},{"v":0.2,"d":"0.20"},0.35,139188,"neg8",{"v":1.0246826718104218,"d":"1.02"},{"v":0.838866140958463,"d":"0.839"},"H","neg",12,103020.1563,125654.1328,123043.2266,139187.8906,65441.49219,109421.2266,81583.04688,77632.91406,115340.2422,127804.2109,134320.3125,98274.32031,640.6606445,620.8547974,846.8430786,118295.0781,107972.7188,101201.2031,85032.83594,73372.20313,74711.19531,null,8,"fragment?",null,null,323,0.016032689487798332,0.6028742950700382,0.41729064617123396]
[397.1049345938445,16.333599966666664,"C15H20N5O6S",1,"S-Adenosyl-4-methylthio-2-oxobutanoate","ppm",0,"KEGG_Metacyc",-1.6756402107729427,{"v":-28.69321758947187,"d":"-28.7"},null,"0c'1c'2c'5c","L-Proline",282.0414999,"potential bp",{"$nulls":3},0.22,0.38,5875,"pos6",{"v":0.8720576719154041,"d":"0.87"},{"v":0.6408701616450767,"d":"0.641"},"H","pos",12,5875.152344,4873.432129,2551.467773,5023.726563,3944.93335,3306.737793,4884.498535,4341.501465,2722.165039,4316.628418,4362.807617,2918.976563,0,0,0,5100.663574,5960.168945,4213.348145,3546.932861,3515.213379,3875.262451,null,6,"potential bp",null,null,"pos239",0.08986036181026377,1,-1.7395876562117707]
[482.1707487256184,18.979277883333335,"C18H26N8O6S",1,"Cys-Ser-His-His","ppm",0,"Peptides",2.382410310709548,{"v":-10.64699157200898,"d":"-10.6"},null,"0c'1c'2c'5c","L-Glutamine",336.1017822,"potential bp",null,-4.4,"xC13",0.08,0.58,105905,"neg5",{"v":1.005412258428332,"d":"1.01"},{"v":0.9881152318337237,"d":"0.988"},"H","neg",12,102303.1484,76322.09375,31329.28516,92411.08594,93610.47656,23345.10352,105905.1328,94789.28125,40839.69922,84385.25,77937.53125,48768.07422,0,0,0,86352.35156,76645.14844,88138.40625,99172.60156,86785.05469,89551.30469,null,5,"potential bp",null,1,196,8.69727644902094e-05,1,2.551591804988752]
[181.04118130098644,16.70234635,"C5H11NO4S",1,"DL-Methionine sulfone","ppm",0,"Metacyc",1.6642701900046617,{"v":-9.483570766229173,"d":"-9.5"},null,"0c'1c'2c'5c","L-Cysteine",60.02145089999999,"potential bp","C2H4O2",null,null,0.11,0.7,13359,"pos275",{"v":0.8654345121203958,"d":"0.87"},{"v":0.7823427854485174,"d":"0.782"},"H","pos",12,13359.30762,7564.751953,2443.530762,8548.792969,10393.27148,2243.924805,12223.81934,10704.70508,2617.533936,8045.398926,8191.714844,3986.005371,0,0,0,7910.785156,7706.958984,8036.34375,9228.021484,9833.49707,9527.171875,null,275,"potential bp",null,null,"pos2702",0.030926210525291972,1,1.4913758704687945]
[335.06407349356334,19.50519465,"C9H14N5O7P",1,"Dihydroneopterin phosphate","ppm","TBR","KEGG_Metacyc_HMDB",2.9352489689322994,{"v":-8.669867663854435,"d":"-8.7"},null,"0c'1c'2c'5c","L-Serine",230.0214797,"potential bp",{"$nulls":3},0.18,0.59,6549,"neg22",{"v":0.8451907461449476,"d":"0.85"},{"v":0.6142230297990845,"d":"0.614"},"H","neg",12,6176.623047,3957.368896,2742.088623,6549.266113,5323.86377,1487.160278,3302.661133,4438.97168,2225.112793,4899.476563,3287.26709,2696.000488,0,0,0,4780.290527,5131.100586,3629.981689,4301.434082,4161.544922,3029.134033,null,22,"potential bp",null,null,693,0.10187339597715296,1,2.96153181183628]
[221.11999737363962,9.058975626666667,"C16H15N",1,"Dizocilpine","ppm",0,"KEGG",-2.0469670755695897,{"v":-7.516037632603434,"d":"-7.5"},null,"0c",null,21.981916499999983,"2M+Na",{"$nulls":3},0.29,0.75,6264,"pos511",{"v":0.19522593569000476,"d":"0.20"},{"v":0.1941751996738657,"d":"0.194"},"H","posneg",7,1643.887085,2218.858398,6263.880859,0,2231.079834,0,4038.27002,2433.918457,0,1976.980103,0,0,0,721.8997803,894.4442139,4939.039551,6516.536133,9251.525391,11872.46777,8395.958008,10146.92285,null,511,"2M+Na",null,null,"pos3297",0.9656252919670685,1,-2.2096554163636806]
[583.5529318528961,5.122677395,"C36H73NO4",1,"N-octadecanoyl-phytosphingosine","ppm",0,"Metacyc",-1.761871186582479,{"v":-7.365730377015081,"d":"-7.4"},null,"0c'1c'2c'5c","[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine",46.04090659999997,"581.54+H2","C2H6O",{"$nulls":3},0.7,21803,"pos24",{"v":0.9545050066799553,"d":"0.95"},{"v":0.9284133399681798,"d":"0.928"},"H","pos",14,10231.27246,8231.249023,19655.91992,11157.19922,9296.595703,18290.06055,11117.8252,8692.163086,15551.26563,6348.643555,8232.650391,21802.94922,0,0,0,5072.881348,4261.158203,0,0,0,0,null,24,"581.54+H2",null,null,"pos611",0.0030851021756931403,1,-1.9353822908989817]
[305.0422267279808,14.175505631666665,"C9H12N3O7P",3,"2',3'-Cyclic CMP","ppm","TBR","KEGG_Metacyc",3.070823280977649,{"v":-5.436312157744602,"d":"-5.4"},null,"0c'1c'2c'5c","L-Leucine",173.94753000000003,"potential bp",{"$nulls":3},0.13,0.36,8798,"pos9",{"v":1.0192350658804095,"d":"1.02"},{"v":0.8730642432717856,"d":"0.873"},"H","pos",12,7154.737305,6327.751465,5353.730469,5288.606445,8321.602539,4181.161133,8797.834961,6741.164063,6319.476074,6409.233887,7228.565918,5560.735352,0,0,0,6823.358398,7478.185547,7358.555176,9193.394531,6841.335938,8962.136719,null,9,"potential bp",null,null,"pos299",0.009671085539135977,1,2.9763183863260467]
[476.2061617148192,9.72762033,"C18H32N6O7S",5,"Ala-Met-Gln-Gln","ppm",0,"Peptides",1.7675458816577194,{"v":-2.800064771853605,"d":"-2.8"},null,"0c'1c'2c'5c","Hypoxanthine",340.1674876,"potential bp","C21H24O4",null,null,0.08,0.23,8282,"pos13",{"v":1.2166489826725428,"d":"1.22"},{"v":0.31556915646074707,"d":"0.316"},"H","pos",12,5811.333008,5127.821777,5711.408691,5487.111816,5210.419922,4936.569336,5835.234375,7049.67334,5567.906738,6838.92627,5137.347656,8281.617188,0,0,0,7142.125977,6702.014648,7416.428223,8076.479004,7182.020996,8402.209961,null,13,"potential bp",null,null,"pos374",0.5532339530262299,1,1.683937508417307]
[511.49771828149983,5.140583321666667,"C32H65NO3",1,"[SP (14:0)] N-(tetradecanoyl)-sphinganine","ppm",0,"Lipidmaps_HMDB",2.4991012155631744,{"v":-1.1558353325954702,"d":"-1.2"},null,"0c'1c'2c'5c","[SP (14:0)] N-(tetradecanoyl)-sphinganine",0,"bp",null,-1.7,"xC13",0.77,0.77,95913,"pos402",{"v":0.46341895031100067,"d":"0.46"},{"v":0.1878074364290077,"d":"0.188"},"H","posneg",12,36522.5,95913.27344,57951.12891,35830.29297,73658.57813,46966.13281,31886.83008,70557.58594,38928.57813,16839.15039,19142.00586,52247.74219,0,0,0,23289.38086,19120.26172,11011.98535,7522.844238,4111.666504,1654.248535,null,402,"bp",null,1,"pos3085",0.8939779963256652,1,2.397279637017927]
[166.5639084641274,36.87097575,"C11H19N5O7",2,"Asn-Asn-Ser","ppm",0,"Peptides",-1.9003829656669504,{"v":-0.21641491374748326,"d":"-0.2"},null,"5c","Asn-Asn-Ser",0,"bp","CX:94:73_RT:36.65:36.78",null,null,0.11,0.87,5318,"pos1017",{"v":3.8244878044749595,"d":"3.82"},{"v":0.09584557070132205,"d":"0.096"},"Double-charge","posneg",8,0,3615.010986,0,4578.981445,3938.230469,0,5317.998535,4610.361816,0,4298.425781,4216.059082,5311.080566,0,0,0,4391.437012,4269.086914,3990.75708,5028.037598,4559.927246,5339.001953,null,1017,"bp",null,1,"pos4030",2.4500766427466534,1,-2.0652694177524302]
[348.0933997642409,18.249722183333333,"C12H20N4O4S2",1,"Ovothiol-cysteine disulfide","ppm",0,0,2.3033074679364924,{"v":0,"d":"0.0"},null,"0c'1c'2c'5c",null,-8.00255599999997,"fragment?","CX:260:88_RT:18.08:18.22CX:215:133_RT:18.13:18.32",{"$nulls":3},0.5,5865,"neg330",{"v":0.6773081587305664,"d":"0.68"},{"v":0.24911861095459614,"d":"0.249"},"H","neg",18,2885.711182,4346.742188,5865.422363,1814.27124,5766.802246,5022.226074,1540.829834,4410.445801,4229.951172,2364.933594,2490.723633,4015.640869,0,0,0,1671.927002,2524.783447,3669.04126,2413.884277,2480.234131,2421.495361,null,330,"fragment?",null,null,2233,0.6477479342055806,1,2.3516731028056337]
[400.09770278524604,4.142825925,"C14H20N6O4S2",1,"Ovothiol A disulfide","ppm",0,0,-2.6073935217269906,{"v":0,"d":"0.0"},null,"0c'1c'2c'5c","[PG (18:1/18:1)] 1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)",-374.44386260000005,"fragment?",{"$nulls":3},0.14,0.33,7981,"neg169",{"v":1.3354607141222063,"d":"1.34"},{"v":0.29594153589941585,"d":"0.296"},"H","neg",12,6084.51123,4945.613281,3031.480957,5222.016113,5746.932617,3835.71167,5165.765625,4615.694824,4994.393555,6126.581543,4671.05127,7981.088867,0,0,0,3454.911377,3641.177002,2544.522705,3293.857666,2887.886963,2776.272705,null,169,"fragment?",null,null,1797,0.48168838758412313,1,-2.482137247229741]
[248.04782733476682,14.28214456,"C16H27N4O8P2S",1,"2-Methyl-1-hydroxypropyl-ThPP","ppm","TBR","KEGG_HMDB",2.0049992714431935,{"v":0,"d":"0.0"},null,"0c'1c'2c'5c","2-Methyl-1-hydroxypropyl-ThPP",0,"bp",{"$nulls":3},0.13,0.6,14825,"neg495",{"v":1.497396949669168,"d":"1.50"},{"v":0.4018998647973373,"d":"0.402"},"Double-charge","neg",12,6192.369141,5875.221191,6508.120605,4100.20459,10992.0791,4366.124023,9392.739258,7296.958008,6336.839355,4941.358398,8048.813477,14825.04102,0,0,0,6455.154297,5735.583496,5237.601563,6433.053223,7615.499512,6170.53125,null,495,"bp",null,1,2533,0.3698926709712369,1,1.896815418274462]
[371.1332415251443,7.366838808333333,"C34H46O18",1,"Acanthoside D","ppm",0,"KEGG",-2.609500578370689,{"v":0,"d":"0.0"},null,"0c'1c'2c'5c","Acanthoside D",0,"bp",null,-23.6,"xC13",0.15,0.3,566918,"neg54",{"v":0.8251501305491971,"d":"0.83"},{"v":0.389300989789095,"d":"0.389"},"Double-charge","neg",12,400582.9688,356176.5625,507115,373663.3438,519856.2188,481169.0625,566917.875,513848.9063,501961.75,242459.2344,453252.5313,347174.4688,0,0,0,634091.625,475257.8125,593917.375,682331.6875,747940.3125,715937.8125,null,54,"bp",null,1,1090,0.3168429553669802,0.8110809395592918,-2.5241542674730963]
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[670.5525380803755,5.061350026666667,"C43H74O5",25,"[GL (20:1/20:4)] 1-(11Z-eicosenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol","ppm",0,"KEGG_Lipidmaps_HMDB",-1.6283842670906077,{"v":1.2121277197473608,"d":"1.2"},null,"0c'1c'2c'5c","[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine",133.040306,"668.54+H2",null,-12.5,"xC13xNH3xNa+",0.79,0.79,39391,"pos24",{"v":1.5739810744669045,"d":"1.57"},{"v":0.3892395853904961,"d":"0.389"},"H","pos",12,20131.20508,11499.79199,14014.68359,22343.69141,12001.87012,14418.41797,16433.75781,16650.87891,12229.32813,19523.91406,12930.08984,39391.43359,0,0,0,7495.649902,4165.355469,3939.533203,3633.033447,894.8953857,0,null,24,"668.54+H2",null,1,"pos587",0.3641608811669549,1,-2.087827039262515]
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[663.1097216171956,19.773935166666668,"C21H28N7O14P2",1,"NAD+","d","Trypanocyc_TBR","KEGG_Metacyc_HMDB",0.907267057504407,{"v":0,"d":"0.0"},null,"0c'1c'2c'5c","NAD+",0,"bp",null,-2.7,"xC13",0.18,0.26,62117,"pos483",{"v":0.8680714738348011,"d":"0.87"},{"v":0.4962703251914238,"d":"0.496"},"H","posneg",12,62116.52734,49627.96484,36027.875,37821.68359,44288.05078,34695.77344,38465.95703,50816.95703,39458.34766,35532.54688,47405.16016,45339.26953,0,0,0,26810.59766,32850.92188,26583.83789,23172.53711,25164.74609,18762.45508,null,483,"bp",null,1,"pos3235",0.20062675396501162,1,0.4889089747744026]
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[729.53108292445,7.525684215,"C40H76NO8P",14,"[PC (16:1/16:1)] 1,2-di-(9Z-hexadecenoyl)-sn-glycero-3-phosphocholine","d",0,"KEGG_Lipidmaps_HMDB",0.31928042836362014,{"v":0.3412874400018931,"d":"0.3"},null,"0c'1c'2c'5c","[PC (14:0/18:2)] 1-tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",0,"bp",null,-0.1,"xC13",0.68,0.68,576412,"pos170",{"v":0.6772585549354709,"d":"0.68"},{"v":0.5173294870525462,"d":"0.517"},"H","pos",12,108047.875,387042.4688,576411.625,125842.7344,536448.5,353201.5313,64589.03906,395697.5,372868.5313,76899.75,341599.1875,307184.9375,0,0,0,92551.49219,37400.46875,26573.24219,25068.43359,23988.61914,29440.49023,null,170,"bp",null,1,"pos2186",0.174325351781806,0.46928998977418535,-0.6606985846227369]
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[759.5776292302382,7.555225881666667,"C42H82NO8P",20,"[PC (16:0/18:1)] 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine","d",0,"KEGG_Metacyc_Lipidmaps_HMDB",-0.23798476479216912,{"v":0.7309626810851108,"d":"0.7"},null,"0c'1c'2c'5c",null,-45.98314959999993,"fragment?",null,-1.4,"xC13",0.96,0.96,745875,"pos38",{"v":0.6739326302622046,"d":"0.67"},{"v":0.45547744276337854,"d":"0.455"},"H","pos",12,745874.8125,547544.8125,199644.1406,635928.5,556104.5,154730.2813,418533.2188,450213.4688,152722.2031,550478.4375,270325.6563,185420.2969,0,0,0,235856.375,106201.3203,68769.34375,41249.53906,29343.94727,20758.22852,null,38,"fragment?",null,1,"pos1018",0.23315403153580283,0.7636348558423249,-1.6694800496442632]
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[287.2823469257057,11.845819043333334,"C17H37NO2",1,"[SP (17:0)] heptadecasphinganine",3,0,"Lipidmaps",-0.2891728601192131,{"v":52.85442956705034,"d":"52.9"},null,"0c'1c'2c'5c","[SP (17:0)] heptadecasphinganine",0,"bp",null,-4.9,"xC13",0.08,0.61,40905,"pos437",{"v":0.9306823669284453,"d":"0.93"},{"v":0.8310393315330394,"d":"0.831"},"H","posneg",12,38395.01953,18884.7793,19840.61719,32562.62305,18092.39648,15381.54102,40905.40625,15145.20117,16095.44629,31562.96484,16062.26367,24149.38281,4092.279785,3123.861572,3864.402344,74969.53125,79946.54688,80372.09375,72836.57813,79205.84375,65253.09375,null,437,"bp",null,1,"pos3158",0.017535567534095384,1]
[283.32385841789244,11.425190468333334,"C19H42N",1,"CTAB",3,0,"KEGG_Metacyc",-2.0880020706989684,{"v":55.687415079829734,"d":"55.7"},null,"0c'2c'5c","CTAB",0,"bp",null,{"v":0,"d":"0.0"},"xC13",0.14,0.66,24069,"pos650",{"v":2.589765558024653,"d":"2.59"},{"v":0.24656763070866983,"d":"0.247"},"H","posneg",12,6668.655273,7705.92041,3607.062988,6600.986328,4615.875488,2623.27417,4809.629883,3854.946533,3547.21582,24068.52148,4127.529297,18372.17773,2954.640137,1367.938354,3294.658691,5815.581055,6810.32373,7667.542969,6162.37207,5867.123535,5208.311523,null,650,"bp",null,1,"pos3539",0.8251332826374466,1]
[285.30320257238265,11.666755563333334,"C18H39NO",1,"[SP] 1-deoxy-sphinganine",3,0,"Lipidmaps",0.14921805087154746,{"v":56.70050594314054,"d":"56.7"},null,"0c'1c'2c'5c","[SP] 1-deoxy-sphinganine",0,"bp",null,-6.1,"xC13",0.38,0.38,127743,"pos347",{"v":1.2188712292069221,"d":"1.22"},{"v":0.3494750117985065,"d":"0.349"},"H","posneg",12,106310.8672,88497.73438,61652.23438,97740.46875,100915.2656,51091.21094,91142.34375,100332.5078,56612.57813,127743.4453,96225.20313,88624.08594,0,0,0,47377.08984,50481.28516,38611.78906,29180.57617,24694.2207,17027.69336,null,347,"bp",null,1,"pos2968",0.3741664574892189,1]
[313.3342684632766,11.542227738333334,"C20H43NO",1,"[SP amino,dimethyl(18:0)] 2-amino-14,16-dimethyloctadecan-3-ol",3,0,"Lipidmaps",-0.6431999103883663,{"v":57.55353589581903,"d":"57.6"},null,"0c'1c'2c'5c","[SP amino,dimethyl(18:0)] 2-amino-14,16-dimethyloctadecan-3-ol",0,"bp",{"$nulls":4},0.45,7691,"pos942",{"v":1.2721613976423531,"d":"1.27"},{"v":0.5114031147203004,"d":"0.511"},"H","posneg",18,4324.569824,2880.272217,4737.549805,4240.464844,4101.69873,3596.515625,2908.81958,3904.506592,4342.24707,4031.672363,3470.38623,7690.591309,0,0,0,1768.425659,1588.084351,1172.191406,948.9910889,708.0209961,645.8039551,null,942,"bp",null,1,"pos3947",0.189226093236394,1]
[218.04011019177435,15.031888835,"C12H10O2S",1,"cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene",3,0,"KEGG_Metacyc",-0.18257285741609489,{"v":58.18482232677149,"d":"58.2"},null,"0c'1c'2c'5c","cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene",0,"bp",{"$nulls":3},0.32,0.67,13349,"pos804",{"v":0.8038627438971475,"d":"0.80"},{"v":0.6003041084143306,"d":"0.600"},"H","posneg",12,9900.044922,10921.63184,7947.010254,9051.34668,11369.45215,7682.04834,7450.80957,8212.885742,8089.486816,3123.804688,6653.410645,13348.86035,0,0,0,5299.264648,4976.978027,5122.609863,6442.258301,3015.778076,2636.380615,null,804,"bp",null,1,"pos3777",0.12091490602887288,1]
[438.24563301564746,13.178944453333335,"C44H78O13P2",7,"PGP(18:2(9Z,12Z)/20:3(8Z,11Z,14Z))",3,0,"HMDB",-0.5635747973813718,{"v":58.2667639318497,"d":"58.3"},null,"0c'1c'2c'5c","PGP(18:2(9Z,12Z)/20:3(8Z,11Z,14Z))",0,"bp",{"$nulls":4},0.49,9812,"pos885",{"v":0.45877792947127194,"d":"0.46"},{"v":0.2735575221376704,"d":"0.274"},"Double-charge","posneg",18,9812.491211,4457.47998,4586.615723,7031.915039,8146.230469,3888.827148,4658.910645,762.2919312,1545.503296,6902.263672,700.2417603,1048.480469,0,0,0,1573.04126,1166.866333,1456.336304,2305.240479,2355.333984,2463.922119,null,885,"bp",null,1,"pos3878",0.5388677727158625,1]
[71.07352600250886,35.83710815,"C4H9N",2,"3-Buten-1-amine",3,0,"KEGG",0.3658539411477524,{"v":58.90334776983469,"d":"58.9"},null,"0c'1c'2c'5c","3-Buten-1-amine",0,"bp",null,-1.6,"xC13",0.09,0.98,450308,"pos195",{"v":0.17504683475668192,"d":"0.18"},{"v":0.0051287583426852055,"d":"0.005"},"H","pos",12,450307.9688,414839.1563,376068.75,261358.2969,359973.4688,283924.875,148080.5,235283.8281,259961.3125,9437.410156,58034.57813,149798.9219,3661.668213,3878.195313,0,188082.5,190234.4375,213227.9063,221752.5,238904.1094,208291.2031,null,195,"bp",null,1,"pos2286",18.03511051447054,0.18060867612141437]
[245.10298788311692,25.109587466666667,"C23H30N4O8",1,"Asp-Pro-Pro-Tyr",3,0,"Peptides",-0.7838203087906921,{"v":60.174574698707644,"d":"60.2"},null,"0c'1c'2c'5c","Asp-Pro-Pro-Tyr",0,"bp",{"$nulls":3},0.08,0.09,5186,"pos1016",{"v":1.0947944266666636,"d":"1.09"},{"v":0.22489858354751555,"d":"0.225"},"Double-charge","posneg",12,4273.693359,4988.745605,4232.81543,4887.720215,4720.647461,4129.094238,4094.019043,4592.150879,4901.286621,4685.212891,4903.342285,5185.974121,921.305603,1321.082642,1216.090576,4739.181641,4674.668945,4512.051758,5381.996094,5347.416016,4508.470215,null,1016,"bp",null,1,"pos4029",0.7459397695864777,1]
[252.0779466045558,15.581049883333332,"C16H12O3",3,"4'-O-Methylisoflavone",3,0,"KEGG_Metacyc",-2.7903805763402216,{"v":65.1521302592046,"d":"65.2"},null,"0c'1c'2c'5c","4'-O-Methylisoflavone",0,"bp",{"$nulls":3},0.28,0.83,8938,"neg591",{"v":1.7734678721150923,"d":"1.77"},{"v":0.4652397515954998,"d":"0.465"},"H","neg",12,1726.752197,2102.139648,3872.531738,3403.362061,2487.968506,3089.0354,2327.468506,2649.148193,5433.570801,2234.672363,2485.479736,8938.075195,0,0,0,2133.621582,2847.152832,2742.119873,3339.76416,4717.094727,3973.595459,null,591,"bp",null,1,2649,0.2502873084854175,1]
[378.1232522482464,21.7709525,"C34H44O19",3,"[Fv Trihydroxy,methoxy(9:1/2:0)] 5,7,3'-Trihydroxy-4'-methoxyflavanone 7-(2,6-dirhamnosylglucoside)",3,0,"Lipidmaps",-1.554389466717582,{"v":74.73698038705473,"d":"74.7"},null,"0c'1c'2c'5c","[Fv Trihydroxy,methoxy(9:1/2:0)] 5,7,3'-Trihydroxy-4'-methoxyflavanone 7-(2,6-dirhamnosylglucoside)",0,"bp",null,-17.4,"xC13",0.07,0.15,35903,"pos580",{"v":1.0330847462219226,"d":"1.03"},{"v":0.6564650965500779,"d":"0.656"},"Double-charge","posneg",12,30710.81836,33002.73438,30830.40625,31197.09375,24428.43555,32331.33008,30606.62305,27158.33594,30342.45117,35903.01172,32608.04297,29160.86719,1532.168457,1753.01062,1710.176514,34967.23047,31518.34766,33239.99609,30980.81445,36529.94141,35367.04297,null,580,"bp",null,1,"pos3425",0.08342997909237869,1]
[378.12318944824483,22.2830953,"C34H44O19",3,"[Fv Trihydroxy,methoxy(9:1/2:0)] 5,7,3'-Trihydroxy-4'-methoxyflavanone 7-(2,6-dirhamnosylglucoside)",3,0,"Lipidmaps",-1.7204726141497666,{"v":75.31761218110483,"d":"75.3"},null,"0c'1c'5c","[Fv Trihydroxy,methoxy(9:1/2:0)] 5,7,3'-Trihydroxy-4'-methoxyflavanone 7-(2,6-dirhamnosylglucoside)",0,"bp",{"$nulls":3},0.07,0.21,30922,"pos606",{"v":0.9251610185977266,"d":"0.93"},{"v":0.36402816923175585,"d":"0.364"},"Double-charge","posneg",12,25093.36133,26439.21875,30921.89063,26495.93945,24428.43555,28985.47852,26050.27734,17612.41797,25908.94141,25788.86719,24453.05664,26041.73828,9086.975586,18141.94922,23175.18945,25944.82617,25944.7207,25312.14648,28367.91016,29239.32617,24646.80859,null,606,"bp",null,1,"pos3469",0.4213453218147768,0.8612650753418934]
[282.06268767349917,23.5285085,"C29H24O12",1,"Theaflavin",3,0,"HMDB",-2.472233037161691,{"v":76.62410262851978,"d":"76.6"},null,"0c'1c'2c'5c","Theaflavin",0,"bp",null,-25.3,"xC13xS34xACN",0.02,0.1,956032,"pos116",{"v":1.0425660172396825,"d":"1.04"},{"v":0.4285951715055578,"d":"0.429"},"Double-charge","pos",12,854118.9375,902729.375,847412.25,828926.4375,956032.3125,795429.3125,954773.3125,943842.0625,876992.6875,926075.875,954600,834437.6875,2304.488281,0,1032.062378,948248.625,957316.5,938935.6875,998947.25,971586.4375,936311.9375,null,116,"bp",null,1,"pos1770",0.28134588253513915,1]
[149.55024162750647,36.970693966666666,"C13H17NO7",1,"p-aminobenzoate-&beta;-D-glucopyranosyl ester",3,0,"Metacyc",-0.055984455117179005,{"v":76.70409974376317,"d":"76.7"},null,"1c'5c","p-aminobenzoate-&beta;-D-glucopyranosyl ester",0,"bp",{"$nulls":4},0.87,7299,"pos955",{"v":1.7376448710700179,"d":"1.74"},{"v":0.2787917736144914,"d":"0.279"},"Double-charge","posneg",12,5668.264648,0,4976.728516,4481.453613,3849.852051,4901.63623,5957.375488,5389.375,0,4797.896973,7298.648926,6400.671875,0,0,0,0,5363.432129,5218.591309,0,0,0,null,955,"bp",null,1,"pos3961",0.6134675580496246,1]
[166.02663709849176,5.098648435,"C8H6O4",7,"Terephthalate",2.5,0,"KEGG_Metacyc_HMDB",0.1632177624493957,{"v":-28.449218758030376,"d":"-28.4"},null,"0c'1c'2c'5c","[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine",-371.48531420000006,"fragment?",{"$nulls":3},0.08,0.28,43032,"pos24",{"v":1.209442253578322,"d":"1.21"},{"v":0.2271549019541657,"d":"0.227"},"H","pos",12,29284.74414,24128.10742,27582.94141,43031.76563,30099.15234,26443.07813,35866.30078,30611.07813,20080.45703,34133.5625,26277.1875,37548.98438,1916.797241,1604.524414,2127.95459,23952.73828,22150.80859,20037.76367,20270.34766,18899.72656,21069.04297,null,24,"fragment?",null,null,"pos583",0.7932150461095442,1]
[84.09382608260947,5.066762725,"C6H12",1,"Cyclohexane",2.5,0,"KEGG_Metacyc",-0.8789864582200707,{"v":-15.788821844052649,"d":"-15.8"},null,"0c'1c'2c'5c","[ST (3:0)] (5Z,7E)-(1S,3R,24R)-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,24-triol",-334.21432691,"fragment?","-C20H30O4",null,null,0.05,0.67,30961,"pos109",{"v":0.9397214553601791,"d":"0.94"},{"v":0.8458358265221675,"d":"0.846"},"H","pos",12,22279.21094,10411.69141,12195.49219,11886.95215,30960.74414,9590.776367,25596.55273,14979.7832,11874.73047,9729.629883,16030.0957,16420.98242,8831.511719,7894.204102,8979.888672,27755.125,29133.82813,27080.79492,30375.91406,26196.30078,28048.38086,null,109,"fragment?",null,null,"pos1737",0.014774857396917718,1]
[196.07364982687085,5.068805566666667,"C10H12O4",9,"2,3-Dihydroxy-p-cumate",2.5,0,"KEGG_Metacyc",0.4581283738109684,{"v":-14.555587939450707,"d":"-14.6"},null,"0c'1c'2c'5c","[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine",-341.43830820000005,"fragment?",{"$nulls":4},0.16,6902,"pos24",{"v":0.7974971235218843,"d":"0.80"},{"v":0.02781454279302726,"d":"0.028"},"H","pos",12,5949.315918,5293.1875,5129.635742,5859.447266,6901.663574,5798.397461,4511.493164,5620.123047,4207.100098,4177.346191,4230.111328,4649.276367,0,0,0,0,0,0,0,0,0,null,24,"fragment?",null,null,"pos663",4.788468729210753,1]
[134.10957582905039,5.168779355,"C10H14",4,"p-Cymene",2.5,0,"KEGG_Metacyc_Lipidmaps_HMDB",0.19259664315521352,{"v":-2.809693200390915,"d":"-2.8"},null,"0c'1c'2c'5c","[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine",-403.4023628,"fragment?",{"$nulls":4},0.2,6877,"pos24",{"v":0.8868225659010752,"d":"0.89"},{"v":0.49754150094885885,"d":"0.498"},"H","pos",18,6002.290527,6876.665039,4606.717773,5411.899414,5958.842773,4386.789551,5040.564453,4791.003418,3988.417236,5950.470703,5536.645508,4019.573486,1811.902588,1455.092651,1470.630859,2961.152344,3308.979004,2636.111084,2589.807861,2644.638672,2576.993896,null,24,"fragment?",null,null,"pos664",0.18561987010594783,1]
[421.1643851114069,23.70110191666667,"C23H23N3O5",1,"Topotecan",2.5,0,"KEGG",1.4605039931159387,{"v":0,"d":"0.0"},3.0038511553836713,"0c'1c'2c'5c","HEPES",183.0655351,"potential bp",{"$nulls":3},0.35,0.52,37590,"pos0",{"v":1.0522435208172616,"d":"1.05"},{"v":0.8801723647092284,"d":"0.880"},"H","pos",12,33794.71094,16593.61133,13197.12695,24232.55859,37589.68359,15776.80273,31014.4707,27922.86328,13638.62012,22252.06836,25101.42188,19553.88672,0,0,0,15283.60938,21346.32617,23956.67188,34650.53906,38118.19531,40567.34766,null,0,"potential bp",null,null,"pos62",0.009457885655069538,1]
[122.05789230400359,11.588916636666665,"C4H10O4",2,"Erythritol",2.5,0,"KEGG_Metacyc_HMDB",-0.14498031771931552,{"v":7.847516576886088,"d":"7.8"},null,"0c'1c'2c'5c","Pseudouridine",-122.01165830000001,"fragment?",{"$nulls":3},0.11,0.53,6316,"pos748",{"v":0.9447386731795332,"d":"0.94"},{"v":0.8804876973354574,"d":"0.880"},"H","posneg",12,6315.711914,4811.736816,1830.390381,4911.383789,4715.047852,1490.243042,6144.815918,4738.627441,1929.245117,5044.833008,4241.606934,2955.331787,0,0,0,4412.431641,4987.030762,4609.820313,5899.89209,5398.720215,5145.199219,null,748,"fragment?",null,null,"pos3694",0.009011269094208851,1]
[249.0160993685127,18.422398100000002,"C4H13NO7P2",1,"Alendronic acid",2.5,0,"KEGG_Metacyc_HMDB",-2.5324861382152295,{"v":22.188823273954824,"d":"22.2"},null,"0c'1c'2c'5c","L-Threonine",129.95781970000002,"potential bp",{"$nulls":3},0.07,0.21,19247,"neg10",{"v":0.9685860472968809,"d":"0.97"},{"v":0.7772277649504851,"d":"0.777"},"H","neg",12,16595.56055,15654.58008,12760.27539,19247.47266,13938.71777,13465.79492,16564.22852,12859.33594,13610.62207,16166.32324,14840.55469,12589.58301,0,0,0,17742.74219,15664.53223,17976.3457,16641.54492,15207.21094,16730.4668,null,10,"potential bp",null,null,373,0.03057725193980017,1]
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[274.0458761831352,6.212635153333333,"C7H15O9P",2,"1-Deoxy-D-altro-heptulose 7-phosphate",1,0,"KEGG_Metacyc",1.8470777268388852,{"v":-154.8404297090029,"d":"-154.8"},null,"0c'1c'2c'5c",null,76.03150590000001,"potential bp",{"$nulls":3},0.17,0.31,11413,"neg121",{"v":1.4630741688961602,"d":"1.46"},{"v":0.06252747787437697,"d":"0.063"},"H","neg",12,5314.813477,7233.072266,7156.209473,6391.537109,9719.980469,6015.443848,5676.383789,10344.56836,10570.14746,9139.960938,8275.396484,11413.19531,0,0,0,12662.86328,8301.364258,10469.54297,14064.28906,11842.46191,12367.54883,null,121,"potential bp",null,null,1587,2.430411282465225,1]
[482.2380606129787,4.282499963333334,"C22H34N4O8",3,"Ile-Thr-Ser-Tyr",1,0,"Peptides",0.8307375821729589,{"v":-133.50846668113883,"d":"-133.5"},null,"0c'1c'2c'5c","[GL (8:0/8:0)] 1-(8-[3]-ladderane-octanoyl-2-(8-[3]-ladderane-octanyl)-sn-glycerol",-168.2889113,"fragment?",{"$nulls":3},0.33,0.33,10028,"pos303",{"v":0.717565083172513,"d":"0.72"},{"v":0.14925612344227845,"d":"0.149"},"H","posneg",12,10028.08301,8625.241211,6314.241699,7770.342773,7756.525391,6851.11084,8150.934082,10015.80664,4947.946289,5671.165039,6957.511719,5287.176758,0,0,0,5825.421387,7553.163086,5937.362305,4665.14209,3483.074463,3005.101318,null,303,"fragment?",null,null,"pos2832",1.2902546117532179,1]
[458.2380652735708,4.502351803333334,"C20H34N4O8",2,"Glu-Leu-Thr-Pro",1,0,"Peptides",0.8844177985439899,{"v":-122.10614445091696,"d":"-122.1"},-2.0398227888498015,"0c'1c'2c'5c","[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",-144.28907129999993,"fragment?",{"$nulls":3},0.42,0.49,10821,"pos206",{"v":0.7629921929326966,"d":"0.76"},{"v":0.49830598473258203,"d":"0.498"},"H","pos",12,4532.881836,5483.693848,10820.63574,3938.312256,5692.119141,8461.888672,4369.748535,6006.058105,7582.199219,3788.712158,6204.242188,5905.675293,0,0,0,5044.823242,4664.646973,3338.139404,2926.960693,2013.547729,1685.866699,null,206,"fragment?",null,null,"pos2383",0.2049675377271853,1]
[188.01426674879275,4.516451758333333,"C7H8O4S",1,"4-Sulfobenzyl alcohol",1,0,"KEGG_Metacyc",-0.3364168831816693,{"v":-106.5224999696636,"d":"-106.5"},null,"0c'1c'2c'5c","Met-Trp-Asp",-262.14288480000005,"fragment?",null,-1.4,"xC13",0.19,0.24,63943,"neg20",{"v":1.2012395960944204,"d":"1.20"},{"v":0.1491964065117612,"d":"0.149"},"H","neg",12,47727.69531,54454.60156,39466.03906,54313.42578,61227.40625,37241.82031,63943.17578,56789.20703,50773.07031,53813.25781,58834.10156,57506.23047,0,0,294.8611145,68100.39063,81639.28906,105173.7813,113198.2109,114783.0391,95981.26563,null,20,"fragment?",null,1,614,1.4301417934942204,1]
[167.02513260587207,8.101734303333334,"C4H9NO4S",1,"Homocysteinesulfinicacid",1,0,"HMDB",-0.5232390301241141,{"v":-106.32908019104455,"d":"-106.3"},null,"0c'1c'2c'5c",null,-684.5417127,"fragment?",{"$nulls":3},0.17,0.6,25950,"neg347",{"v":1.4446256179283194,"d":"1.44"},{"v":0.38769889630966303,"d":"0.388"},"H","neg",12,13369.73828,13521.12207,7562.159668,13913.99902,25708.61328,7213.71582,25949.71094,15342.32617,10232.74902,17960.86328,23741.14844,8069.703613,0,0,0,24136.00781,31160.35352,30255.76367,25679.11523,25595.42188,18906.67383,null,347,"fragment?",null,null,2285,0.350686512666826,1]
[147.0895166233716,15.269205193333333,"C6H13NO3",2,"Fagomine",1,0,"KEGG",-0.15892783613820952,{"v":-90.52443753157368,"d":"-90.5"},null,"0c'1c'2c'5c","sn-Glycerol 3-phosphate",-24.924247699999995,"fragment?",null,-1.2,"x-H2OxC13",0.19,0.97,118030,"pos67",{"v":0.6771100455861693,"d":"0.68"},{"v":0.6233923797880196,"d":"0.623"},"H","pos",12,118030.0469,35853.15625,14771.73828,54091.44141,87104.23438,11132.22949,112545.3203,72570.33594,21679.10156,42289.86328,40776.94922,31131.14258,0,1121.508789,0,34730.10938,45569.75,57366.30469,62773.73828,55680.16406,52124.91016,null,67,"fragment?",null,1,"pos1347",0.10935214082437238,1]
[235.06962260044173,6.820977783333333,"C8H13NO7",2,"N-Acetylgalactosaminate",1,0,"KEGG",1.7977701628336948,{"v":-77.27782073231934,"d":"-77.3"},null,"0c'1c'2c'5c","1-Pyrroline-4-hydroxy-2-carboxylate",106.02678689999999,"potential bp","C3H6O4",null,"xNa+",0.17,0.54,17960,"neg21",{"v":0.9258484420777401,"d":"0.93"},{"v":0.8449566560715079,"d":"0.845"},"H","neg",12,7509.339355,7754.600586,17960.42188,7028.720703,14226.25,11264.10742,11101.71484,15821.34277,17901.64453,8279.958008,8806.351563,13674.41406,0,0,0,6484.077148,10951.20313,8721.99707,9299.294922,8458.432617,10146.60547,null,21,"potential bp",null,null,637,0.015182170253287476,0.4548102003089468]
[173.99846192710163,4.7807953733333335,"C6H6O4S",2,"Phenol sulfate",1,0,"KEGG",-1.2533018438677315,{"v":-72.12959766445108,"d":"-72.1"},null,"0c'1c'2c'5c",null,-48.13997019999999,"fragment?",{"$nulls":3},{"v":0.2,"d":"0.20"},0.44,7636,"neg249",{"v":1.0520568734057092,"d":"1.05"},{"v":0.8337880656927198,"d":"0.834"},"H","neg",12,6649.915039,5376.583008,2979.442627,5244.336426,7272.958496,3210.503662,7635.509766,6147.942871,2837.49292,5668.513672,5328.101563,4790.487793,0,0,0,6772.299316,9090.919922,11126.375,11564.17773,12649.26074,9918.216797,null,249,"fragment?",null,null,2037,0.018478029051399433,1]
[360.11749757798293,7.281906466666666,"C14H20N2O9",1,"Acalyphin",1,0,"KEGG",1.7149377354453428,{"v":-71.51277708484574,"d":"-71.5"},null,"0c'1c'2c'5c",null,12.000097799999992,"potential bp",{"$nulls":3},0.27,0.71,63411,"neg288",{"v":0.5309947101483738,"d":"0.53"},{"v":0.26463739469420355,"d":"0.265"},"H","neg",12,55389.75391,63410.97266,20365.44141,29364.07422,53344.67188,22685.42773,34587.58984,39346.27734,15356.50586,37376.47266,31676.42383,4843.602539,0,0,0,33768.54297,23322.41016,21183.48438,19841.39844,19325.08984,16428.82227,null,288,"potential bp",null,null,2151,0.5731945368174326,0.7240434350700511]
[235.06950310045227,7.427096331666666,"C8H13NO7",2,"N-Acetylgalactosaminate",1,0,"KEGG",1.2894093270506406,{"v":-62.81033969321751,"d":"-62.8"},null,"0c'1c'2c'5c","2-(Hydroxymethyl)-3-(acetamidomethylene)succinate",18.010630600000013,"plus h2o","H2O",null,null,0.17,0.6,39489,"neg213",{"v":1.4122742477755363,"d":"1.41"},{"v":0.48646307530231736,"d":"0.486"},"H","neg",12,16185.5332,16320.27539,17665.41797,11271.51074,23406.84961,22369.49023,16979.10156,23171.30078,27174.85547,12513.33789,18853.16602,39489.02734,0,0,0,7462.598145,5791.671875,4400.791504,5545.179688,5569.86084,5610.327637,null,213,"plus h2o",null,null,1910,0.23813810701823301,1]
[791.5676224461107,4.301033345,"C42H82NO10P",2,"[PS (16:0/20:0)] 1-hexadecanoyl-2-eicosanoyl-sn-glycero-3-phosphoserine",1,0,"Lipidmaps",-0.009538469840046915,{"v":-39.501359759860236,"d":"-39.5"},null,"0c'1c'2c'5c","[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",189.03884950000008,"potential bp","C5H7N3O5",-3.2,"xC13",0.68,0.68,27328,"pos206",{"v":1.103884318736462,"d":"1.10"},{"v":0.7347980452029718,"d":"0.735"},"H","pos",12,22981.05273,18127.76953,17162.53711,25057.60742,21541.74219,18602.02734,17699.68945,19414.32031,10899.87402,25538.86133,11458.42578,27327.55273,0,0,0,7472.282715,4348.977539,3499.205566,1606.004395,1934.59314,1448.36731,null,206,"potential bp",null,1,"pos2359",0.04774900925227968,1]
[832.5111079536912,4.35717409,"C43H77O13P",1,"1-16:0-2-18:3-phosphatidylinositol",1,0,"Metacyc",1.114645150038422,{"v":-37.70393094392058,"d":"-37.7"},null,"0c'1c'2c'5c","PI(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",-78.0473409,"fragment?","-C6H6",{"$nulls":3},0.35,7351,"neg99",{"v":0.5152560980066552,"d":"0.52"},{"v":0.054392564440046455,"d":"0.054"},"H","neg",18,7350.731934,7033.172852,4558.835938,5974.475098,6816.611328,4269.950195,4593.598633,5124.380859,3812.887207,3551.723877,4214.851563,1993.787231,0,0,0,3513.922363,4461.976074,3092.246094,2715.524414,1672.9104,1903.479126,null,99,"fragment?",null,null,1470,2.57635731709581,1]
[688.5519032148753,9.572700048333333,"C38H77N2O6P",1,"[SP (18:0/14:0)] N-(octadecanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine",1,0,"Lipidmaps",-0.02437707926082855,{"v":37.32175906791692,"d":"37.3"},null,"0c'1c'2c'5c","[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine",-14.015341499999977,"methylation (-H2O)",null,-1.2,"xC13",0.34,0.54,230316,"pos44",{"v":1.2406463328497757,"d":"1.24"},{"v":0.5922593079671751,"d":"0.592"},"H","pos",12,189172.4063,122161.4453,65648.14844,218653.2344,137307.375,66583.65625,149617.125,119051.4219,70275.08594,230315.7031,106908.2031,130477.4297,0,0,0,141477.0313,112437.3984,98336.32813,85691.64063,62451.31641,57405.90234,null,44,"methylation (-H2O)",null,1,"pos1135",0.11267395068985739,0.2812473669235532]
[79.92597597786708,10.853742715000001,"BrH",1,"Br-",1,0,"KEGG_Metacyc_HMDB",-2.302401992994706,{"v":39.04484518635991,"d":"39.0"},null,"0c'1c'2c'5c",null,-99.89640514,"fragment?",{"$nulls":3},0.08,0.36,41388,"neg242",{"v":0.9183982487336453,"d":"0.92"},{"v":0.6492669837046932,"d":"0.649"},"H","neg",12,39297.92188,33093.76172,30598.76758,26214.29883,39797.1875,19416.06836,38399.71875,38694.77344,30446.03906,26812.97656,26385.08203,41388.19141,1070.563843,564.1409302,720.7214355,23361.30859,24936.80078,26145.90234,28139.04102,29143.39258,27504.30273,null,242,"fragment?",null,null,2015,0.08436952134602063,1]
[73.01634859235682,15.228770416666666,"C2H3NO2",1,"Iminoglycine",1,0,"KEGG_Metacyc",-0.4301452156550632,{"v":39.227283214282004,"d":"39.2"},null,"0c'2c'5c","sn-Glycerol 3-phosphate",-98.99737806,"fragment?",{"$nulls":4},0.62,5110,"pos67",{"v":0.9510868815586377,"d":"0.95"},{"v":0.9371200447523144,"d":"0.937"},"H","pos",17,5096.145508,2059.364746,441.9594421,2296.356201,4510.788086,0,5110.42627,3396.883789,1131.339722,3112.437012,1990.834229,2122.58252,0,0,0,2152.203857,2126.684814,3179.698975,3289.947998,2637.779785,3313.22583,null,67,"fragment?",null,null,"pos1372",0.002574926852266943,0.28373126041088287]
[388.03820051164803,17.3029818,"C11H18NO10S2",1,"Progoitrin",1,0,"KEGG",2.526849770533151,{"v":39.509766098264876,"d":"39.5"},null,"0c'1c'2c'5c","D-Glucose 6-phosphate",128.00864739999997,"potential bp",{"$nulls":3},0.06,0.12,13759,"neg41",{"v":0.713889373598054,"d":"0.71"},{"v":0.03424825804397129,"d":"0.034"},"H","neg",12,13758.90234,11854.97266,10860.45996,12061.71387,11432.71387,11523.12207,9802.571289,9823.806641,8880.232422,7743.437012,9475.145508,8820.057617,0,0,0,7898.680664,6843.577148,7379.634277,7803.887695,7026.211426,7461.147461,null,41,"potential bp",null,null,956,4.124663452698529,1]
[700.6001905400765,8.64044537,"C45H80O5",19,"[GL (20:0/22:4)] 1-eicosanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol",1,0,"Lipidmaps_HMDB",-0.5558935464130256,{"v":42.13261254610536,"d":"42.1"},null,"0c'1c'2c'5c","[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine",-1.9675186999999141,"fragment?",{"$nulls":3},0.18,0.3,13635,"pos15",{"v":0.874275582321145,"d":"0.87"},{"v":0.5485212681901102,"d":"0.549"},"H","pos",12,13635.38477,8977.067383,7807.072754,9113.316406,8895.725586,8079.757324,12983.6709,8291.46875,9401.963867,9133.523438,8740.185547,8721.338867,0,0,0,7177.280762,6909.992188,9486.850586,7168.413574,7752.574219,5352.271973,null,15,"fragment?",null,null,"pos423",0.1699890864343274,1]
[198.14112630537673,8.92822034,"C15H18",2,"Guaiazulene",1,0,"KEGG",1.3944894999768889,{"v":45.38912100992557,"d":"45.4"},null,"0c'2c",null,-0.996952900000025,"fragment?",{"$nulls":3},0.44,0.44,5010,"pos511",{"v":0.5918113322037792,"d":"0.59"},{"v":0.20105585668817766,"d":"0.201"},"H","posneg",11,5009.844238,2177.678223,4048.404785,0,1537.297729,1097.275513,3387.711914,2620.391602,1994.777954,2774.868164,1367.833008,2506.8479,0,0,1477.109985,3120.128418,5239.057129,6168.668945,7532.637207,11458.00488,10674.12891,null,511,"fragment?",null,null,"pos3298",0.8878793870626583,1]
[173.04683799017573,14.05478564,"C5H8N5Cl",1,"Deisopropylatrazine",1,0,"KEGG_Metacyc",0.1039613231058771,{"v":48.12319710643066,"d":"48.1"},null,"0c'1c'2c'5c","Phosphonate",91.06475245,"potential bp",null,null,"xCl37",0.06,0.55,18054,"neg36",{"v":0.9151840056163814,"d":"0.92"},{"v":0.8339389341523712,"d":"0.834"},"H","neg",12,17124.2832,14633.5498,6849.294922,12000.84766,14920.00488,5395.005859,18053.61328,16706.66992,11080.49219,16318.35254,14692.08789,4322.185547,1286.511841,1365.681885,1575.046387,16513.85156,16857.43555,15739.60352,16940.3457,16057.85742,14461.19727,null,36,"potential bp",null,null,915,0.016761756347864133,1]
[143.05829661101325,14.970047723333332,"C6H9NO3",1,"Vinylacetylglycine",1,0,"HMDB",0.39572001084860564,{"v":49.7161265828813,"d":"49.7"},null,"0c'1c'2c'5c",null,-58.987037499999985,"fragment?",{"$nulls":3},0.18,0.42,10553,"pos282",{"v":1.0146615301759763,"d":"1.01"},{"v":0.9449013873674256,"d":"0.945"},"H","posneg",12,9483.662109,7594.770996,4846.836914,6861.430176,9846.435547,4044.840332,10552.9248,7877.414551,7220.815918,7156.083984,6969.567383,8121.07666,813.7819824,696.1685791,694.6135864,6206.396484,9056.682617,9105.706055,8197.037109,10551.51172,7362.252441,null,282,"fragment?",null,null,"pos2748",0.0019732986031537965,1]
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[525.1909008317269,20.124277633333335,"C22H31N5O8S",2,"Asn-Met-Phe-Asp",1,0,"Peptides",2.9909814793930503,{"v":50.30877538960078,"d":"50.3"},null,"0c'1c'2c'5c","sn-glycero-3-Phosphocholine",268.0878328,"potential bp","C12H16N2O3S",27.4,"xC13",0.27,0.27,30301,"pos29",{"v":0.7728343636725921,"d":"0.77"},{"v":0.2043256949808048,"d":"0.204"},"H","pos",12,23124.54492,25184.86328,16430.59961,20411.66406,30301.10156,20725.61133,19411.44141,25353.67578,17923.68555,14617.02246,15459.33887,19956.94141,0,0,0,6178.071289,9516.723633,12403.23438,12329.67188,12547.19531,14767.31738,null,29,"potential bp",null,2,"pos771",0.8232755455686808,1]
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[281.0797438942438,14.418811148333333,"C15H11N3O3",2,"Nitrazepam",1,0,"KEGG",-1.0534569410568064,{"v":53.30833634012131,"d":"53.3"},null,"0c'1c'2c'5c","L-Methionine",132.0285779,"potential bp",{"$nulls":3},0.21,0.32,30458,"pos40",{"v":0.9617914339941007,"d":"0.96"},{"v":0.6268170486259643,"d":"0.627"},"H","pos",12,29069.22852,29954.85547,26414.97461,29662.11914,15312.72461,23547.69922,20182.0332,19407.52734,24684.42383,27270.30469,30457.52148,24446.72852,0,0,0,30881.74609,31504.99414,27009.68359,26680.36719,17672.71875,21083.94531,null,40,"potential bp",null,null,"pos1086",0.09521024617557879,1]
[201.17273047326367,16.685739016666666,"C11H23NO2",2,"[FA amino(11:0)] 11-amino-undecanoic acid",1,0,"Lipidmaps",-0.7432746629427879,{"v":54.44840895383114,"d":"54.4"},null,"0c'2c'5c",null,79.65970380000002,"potential bp",{"$nulls":3},0.23,0.25,4942,"pos674",{"v":0.8271636002566171,"d":"0.83"},{"v":0.3647649274348832,"d":"0.365"},"H","posneg",11,4941.849121,2966.490723,4451.012695,3784.57959,3983.319336,0,4333.198242,3933.929199,3294.200928,4017.869629,3136.405029,3068.931885,0,0,0,5039.797363,5112.78125,6480.04248,8063.071289,8908.359375,6460.693848,null,674,"potential bp",null,null,"pos3579",0.3788968008043736,1]
[262.05984666547033,27.2235,"C9H11FN2O6",1,"5-Fluorouridine",1,0,"IntStd_KEGG",-1.0430221224348935,{"v":54.82332559046049,"d":"54.8"},null,"0c'1c'2c'5c","L-Histidine",106.99045040000001,"potential bp",{"$nulls":3},0.09,0.31,6165,"neg116",{"v":1.328535487186076,"d":"1.33"},{"v":0.016184874605121177,"d":"0.016"},"H","neg",12,4506.964844,4786.44043,3962.054443,5101.349609,5716.533691,2984.087158,5272.776367,5449.332031,5243.782715,5335.224121,6109.630371,6165.494141,0,0,0,4700.866699,5450.086914,5500.744141,4702.79834,4739.462402,4398.051758,null,116,"potential bp",null,null,1557,5.387447683556124,0.03026940506994123]
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[118.03801248687724,19.37352781666667,"C3H6N2O3",2,"Allophanic acid, methyl ester",1,0,"KEGG",1.4612845178846883,{"v":55.57254724366985,"d":"55.6"},null,"0c'1c'2c'5c","L-Asparagine",-14.015546099999995,"methylation (-H2O)",{"$nulls":3},0.13,0.25,9888,"pos54",{"v":0.809374859727429,"d":"0.81"},{"v":0.3192531940299361,"d":"0.319"},"H","pos",12,9592.399414,7872.572754,5770.771484,9888.125977,8733.37793,6583.355957,7836.79541,5368.751465,6540.274902,6701.485352,6926.59668,5178.344727,0,0,0,6808.727539,7693.151367,6643.916992,9364.676758,7647.949219,7695.520508,null,54,"methylation (-H2O)",null,null,"pos1279",0.4772183189062867,1]
[112.01606042459542,16.40925553,"C5H4O3",4,"2-Furoate",1,0,"KEGG_Metacyc_HMDB",0.09306340689629154,{"v":55.750481382731905,"d":"55.8"},null,"0c'1c'2c'5c","Citrate",-80.01094930000001,"fragment?",{"$nulls":3},0.26,0.8,22586,"neg74",{"v":2.1833368594664626,"d":"2.18"},{"v":0.3608933476900026,"d":"0.361"},"H","neg",12,3509.471436,5078.82373,7808.594727,4316.677734,8228.087891,5738.265137,4859.531738,11720.13086,13802.0127,4205.828613,9008.025391,22586.08008,0,0,0,11297.41309,6826.316895,7519.772461,11357.62109,13733.6416,12651.3623,null,74,"fragment?",null,null,1248,0.43751957445273254,0.21705620050741908]
[268.0283364378967,19.3853241,"C11H10Cl2N4",1,"metoprine",1,0,"KEGG_Metacyc",0.3224954511078268,{"v":55.90154608673817,"d":"55.9"},null,"0c'1c'2c'5c","L-Serine",162.9857116,"potential bp",{"$nulls":3},0.06,0.12,18689,"neg22",{"v":0.9572149287224686,"d":"0.96"},{"v":0.6305570741572125,"d":"0.631"},"H","neg",12,15220.11133,17558.60352,17257.53906,18689.20508,16606.87109,16440.92578,16812.7832,16419.77539,16175.67871,14940.44531,18237.29297,14717.71094,0,0,0,14872.4082,15826.47656,17161.89063,16354.83398,16206.41211,14900.16113,null,22,"potential bp",null,null,667,0.09254029546204542,1]
[498.1794668705348,23.679527783333334,"C21H30N4O8S",5,"Ala-Met-Asp-Tyr",1,0,"Peptides",2.0813239869923708,{"v":57.76942812584959,"d":"57.8"},null,"0c'1c'2c'5c","HEPES",260.0807063,"potential bp",null,-5.3,"xC13xS34",0.03,0.21,3604768,"neg3",{"v":1.0353002872756776,"d":"1.04"},{"v":0.5029034047788123,"d":"0.503"},"H","negpospos",12,3470830,3325080.25,3003039.75,3242754,3604768.25,2353929.5,3515022.25,3554078.25,3216206,3461653.5,3410639,3272563.25,0,0,0,3450307.25,3394104.5,3413117.75,3632888.5,3617055.75,3529238,null,3,"potential bp",null,1,64,0.19881987700050993,1]
[514.1561796022586,23.73325015,"C21H30N4O7S2",1,"Asp-Met-Phe-Cys",1,0,"Peptides",1.1467388756143198,{"v":57.86502085977465,"d":"57.9"},null,"0c'1c'2c'5c","HEPES",276.0573043999999,"potential bp",{"$nulls":3},0.13,0.42,59172,"pos0",{"v":0.7465716577895598,"d":"0.75"},{"v":0.37541060141152605,"d":"0.375"},"H","pos",12,59172.0625,41244.5625,26405.04297,30291.85547,45737.25781,18951.85352,34033.67969,40991.01172,27097.25586,31506.45508,30386.14063,32788.86719,0,0,0,30259.98828,33041.71875,35522.16406,33819.05469,36911.25781,43812.30469,null,0,"potential bp",null,null,"pos45",0.4240641087530011,1]
[108.02122045667004,16.457561068333334,"C6H4O2",2,"p-Benzoquinone",1,0,"KEGG_Metacyc_HMDB",0.8373979161610411,{"v":57.97185408297362,"d":"58.0"},null,"0c'1c'2c'5c","D-myo-Inositol 1,2-cyclic phosphate",-133.99793259999998,"fragment?",{"$nulls":3},0.09,0.87,58980,"pos241",{"v":0.8438382497378926,"d":"0.84"},{"v":0.7720029638852792,"d":"0.772"},"H","pos",12,52229.31641,28894.7168,23322.8457,21871.51953,22054.12891,22131.42578,16569.37891,20229.73047,12401.92383,12922.13672,16234.47852,58979.65625,0,0,0,12232.66504,14286.12695,13864.17676,15425.7959,14960.0957,15845.12305,null,241,"fragment?",null,null,"pos2528",0.03302404175007877,1]
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[420.1855548742483,25.7424049,"C16H28N4O9",6,"Asp-Leu-Ser-Ser",1,0,"Peptides",-0.1787917994829235,{"v":61.15359058780091,"d":"61.2"},null,"1c'2c'5c","Eflornithine",238.09876219999998,"potential bp","C8H18N2O4S",{"$nulls":3},0.45,7151,"pos45",{"v":3.8368735353333334,"d":"3.84"},{"v":0.038264778924153274,"d":"0.038"},"H","pos",14,0,0,0,840.6278076,5910.254395,899.5690918,5605.472168,7151.34082,2585.17334,2291.117188,4621.142578,4598.36084,0,0,0,0,2352.63208,2782.803467,3629.389648,3707.083496,2811.523682,null,45,"potential bp",null,null,"pos1163",8.214482058025165,1]
[315.2045501552939,12.827005513333335,"C16H29NO5",2,"Butoctamide hydrogen succinate",1,0,"KEGG",-0.06295816692108519,{"v":61.74721874671725,"d":"61.7"},null,"0c'1c'2c'5c","2-Methylbutyroylcarnitine",70.0419128,"potential bp","C4H6O",null,null,0.09,0.19,3805,"pos746",{"v":1.0480335244141672,"d":"1.05"},{"v":0.38823483071671816,"d":"0.388"},"H","posneg",12,3011.648682,3033.930176,2912.550537,3805.018555,2750.091797,2830.395264,2735.252197,3014.760498,3090.459229,3390.675293,2997.40625,3000.338379,0,0,0,3986.517578,4070.393066,4293.091309,5069.28125,4389.967773,4015.00708,null,746,"potential bp",null,null,"pos3688",0.3716952548379797,1]
[256.0736176331307,13.901077723333334,"C15H12O4",12,"Isoliquiritigenin",1,0,"KEGG_Metacyc_Lipidmaps",0.22506473374975677,{"v":62.44246980779784,"d":"62.4"},null,"0c'1c'2c'5c","L-Tryptophan",51.983725600000014,"potential bp",{"$nulls":3},0.17,0.47,5928,"pos131",{"v":1.0407543573733762,"d":"1.04"},{"v":0.7412818274084305,"d":"0.741"},"H","pos",12,4423.885742,4681.090332,4866.198242,3833.348145,5927.831543,2193.578613,4581.04834,5526.470215,5373.694336,4211.726563,4511.95166,5816.882324,0,0,0,3920.856201,5574.862793,4940.746582,5384.606445,6059.995117,4087.415283,null,131,"potential bp",null,null,"pos1935",0.04632533234427971,1]
[335.0800152524927,20.115870500000003,"C19H13NO5",1,"(+)-Luguine",1,0,"KEGG",1.925670461559661,{"v":62.67900025524219,"d":"62.7"},null,"0c'1c'2c'5c","sn-glycero-3-Phosphocholine",77.97697970000002,"potential bp",null,null,"xCl",0.11,0.12,24946,"pos29",{"v":0.8269252010382809,"d":"0.83"},{"v":0.05977235344482839,"d":"0.060"},"H","pos",12,24945.91602,22392.14063,21426.14063,19359.08398,22538.52344,22106.07813,16430.9375,20890.81445,18801.15625,17613.69727,18110.00586,21139.14453,0,0,0,13896.42578,17530.17578,15114.8252,19176.19727,16540.87891,17016.35547,null,29,"potential bp",null,null,"pos775",2.2647597341092847,1]
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[308.12210276240046,18.309305600000002,"C12H24N2O3S2",1,"S-8-methylthiooctylhydroximoyl-L-cysteine",1,0,"Metacyc",-2.3602195584213432,{"v":64.7774509033192,"d":"64.8"},null,"0c'1c'2c'5c","L-Alanine",219.07441582,"potential bp","C8H13NO6",null,null,0.13,0.44,40279,"pos4",{"v":1.3599648352566978,"d":"1.36"},{"v":0.4216280613215716,"d":"0.422"},"H","pos",12,26362.28125,16449.99023,16075.56348,19835.30078,24971.8125,11586.75781,28690.94727,21540.46484,20778.13477,19874.37305,19931.64453,40279.36719,0,0,0,20944.86133,22506.70508,24713.25781,23876.31055,25329.52344,30487.80859,null,4,"potential bp",null,null,"pos203",0.28953734823270966,1]
[302.05427218926627,19.408703833333334,"C14H10N2O6",1,"Olsalazine",1,0,"KEGG",1.2653014736950299,{"v":64.85538013545839,"d":"64.9"},null,"0c'1c'2c'5c","L-Serine",197.0116554,"potential bp",{"$nulls":3},0.09,0.52,14408,"pos26",{"v":0.7730551710904005,"d":"0.77"},{"v":0.49367100430611444,"d":"0.494"},"H","pos",12,14408.13672,8368.918945,5929.729492,10002.16699,10121.40527,4609.666504,13513.6709,7969.617188,4523.484375,7118.168457,9497.305664,5576.45459,0,0,0,7784.102051,8645.443359,8391.230469,9453.541992,8778.116211,7421.359863,null,26,"potential bp",null,null,"pos695",0.2054640412754631,1]
[384.08475653909414,14.973133398333333,"C20H16O8",3,"Tetracenomycin F2",1,0,"KEGG",0.6158516374886733,{"v":65.51117159780716,"d":"65.5"},null,"0c'1c'2c'5c",null,182.03941650000002,"potential bp",{"$nulls":3},0.07,0.22,10347,"pos282",{"v":1.0179722782625287,"d":"1.02"},{"v":0.9058772145326861,"d":"0.906"},"H","pos",12,7170.486816,9011.401367,7062.433594,8186.081055,10347.13867,6635.783203,10140.61426,8423.152344,7958.754395,8582.013672,6105.929688,8974.131836,0,0,0,9277.931641,10276.69531,8787.501953,10813.68262,10047.68359,9721.274414,null,282,"potential bp",null,null,"pos2746",0.005358953072782878,1]
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[257.0688776424376,28.825787016666666,"C14H11NO4",1,"N-Benzoyl-4-hydroxyanthranilate",1,0,"KEGG_Metacyc",0.26312967790418684,{"v":81.13447493824144,"d":"81.1"},null,"0c'1c'2c'5c","L-Arginine",82.9571124,"potential bp",{"$nulls":3},0.16,0.26,10071,"pos33",{"v":2.7694451763256893,"d":"2.77"},{"v":0.001329679157583319,"d":"0.001"},"H","pos",12,3947.00708,3239.783691,2611.474609,5768.032715,5736.879395,4330.522461,7681.54541,7619.94873,4661.933594,8740.65332,8323.757813,10071.34766,0,0,0,4932.228027,4543.316406,4576.609375,6260.725098,6203.436523,6187.627441,null,33,"potential bp",null,null,"pos939",26.102270816614904,1]
[378.0737497167635,28.677759133333332,"C21H14O7",2,"[Fv trihydroxy,hydrox] (2S)-2,3-Dihydro-5,7,8-trihydroxy-2-(4-hydroxyphenyl)-4H-Benzofuro[3,2-g]-1-benzopyran-4-one",1,0,"Lipidmaps",-0.5297462368515214,{"v":81.3240921683415,"d":"81.3"},null,"0c'1c'2c'5c","L-Arginine",203.96227190000002,"potential bp",null,-15.8,"xC13",{"v":0.1,"d":"0.10"},0.42,74725,"neg95",{"v":1.2027995581007767,"d":"1.20"},{"v":0.49976926344218786,"d":"0.500"},"H","neg",12,74724.72656,44489.85156,33521.30469,55947.65234,53675.92188,34948.45703,63731.67969,55342.64844,38716.44141,58037.23438,55031.31641,70642.10156,0,0,0,42105.83594,47904.21094,53067.50391,52242.73438,55023.80078,47404.19531,null,95,"potential bp",null,1,1402,0.2034561854866769,1]
[271.084425782423,28.834389016666666,"C15H13NO4",2,"N-Benzoyl-4-O-methoxyanthranilate",1,0,"KEGG_Metacyc",-0.12622475223696877,{"v":81.68975666248424,"d":"81.7"},null,"0c'1c'2c'5c","L-Lysine",124.9787996,"potential bp",{"$nulls":3},0.12,0.28,13547,"pos48",{"v":1.291297533212883,"d":"1.29"},{"v":0.251384457641009,"d":"0.251"},"H","pos",12,8634.492188,8467.198242,7389.137207,7112.487305,10713.22559,6432.983398,11487.26953,11881.97754,9585.020508,8886.208984,9191.84082,13546.89551,0,0,0,7640.357422,7240.672852,8585.696289,9144.601563,10016.86133,9305.134766,null,48,"potential bp",null,null,"pos1195",0.7795971200977562,1]
[364.181138972684,28.7871668,"C21H29O3Cl",2,"3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one",1,0,"KEGG",1.69963139215914,{"v":81.99524739529606,"d":"82.0"},null,"0c'1c'2c'5c","L-Arginine",190.0693838,"potential bp",{"$nulls":3},0.12,0.48,8212,"pos33",{"v":1.4741289640295665,"d":"1.47"},{"v":0.37468656834101965,"d":"0.375"},"H","pos",12,4738.853027,3972.981689,2233.781738,3280.956055,5071.420898,1912.764893,5259.586914,4914.747559,3451.109619,3205.778564,4717.638672,8211.833008,0,0,0,3330.369141,3341.325195,3262.489014,3987.324219,4313.090332,3781.594727,null,33,"potential bp",null,null,"pos943",0.3631467409110465,1]
[363.1800527949479,5.314153903333334,"C18H25N3O5",1,"Phe-Thr-Pro",0.5,0,"Peptides",1.742375699677092,{"v":-154.5862907838351,"d":"-154.6"},null,"0c'5c",null,-69.01107410000003,"fragment?",{"$nulls":3},0.22,0.22,1261,"neg82",{"v":1.0123919081877817,"d":"1.01"},{"v":0.9603907791183202,"d":"0.960"},"H","neg",9,968.9394531,575.4515381,983.3116455,1260.515259,612.180481,0,1073.792236,0,0,1130.918579,639.7028198,788.4042969,0,438.6056519,564.1057129,5234.632324,3491.499512,3334.661377,4295.835449,3135.756348,3132.777832,null,82,"fragment?",null,null,1319,0.0009316048996088874,1]
[480.16758433697674,4.773685201666667,"C21H28N4O7S",1,"Asp-Phe-Cys-Pro",0.5,0,"Peptides",-0.5949233085801937,{"v":-109.4817646649309,"d":"-109.5"},null,"0c'2c'5c","2-O-Caffeoylglucarate",294.132751,"potential bp",{"$nulls":3},0.09,0.09,1540,"neg462",{"v":0.9666198642910984,"d":"0.97"},{"v":0.892258175080228,"d":"0.892"},"H","neg",11,1079.206665,1050.334961,1395.099976,940.2459106,844.909729,0,602.03125,689.3718872,789.5603027,707.055481,1160.209717,1539.723389,497.496582,0,0,7262.692871,6083.704102,6621.237305,7491.956543,7959.355469,7285.390137,null,462,"potential bp",null,null,2487,0.00731116492565114,1]
[392.20326385503523,14.119619955,"C22H32O4S",1,"[ST hydroxy(2:0/2:0)] (7E)-(3S,6RS)-3-hydroxy-6,19-epithio-23,24-dinor-9,10-seco-5(10),7-choladien-22-al S,S-dioxide",0.5,0,"Lipidmaps",2.8909964471123306,{"v":58.44326336931014,"d":"58.4"},null,"5c","Cyclohexylamine",293.09846828,"potential bp",{"$nulls":3},0.25,0.25,2831,"pos493",{"v":1.1769659102184902,"d":"1.18"},{"v":0.7642985012959145,"d":"0.764"},"H","posneg",9,2831.438232,2499.70459,0,1582.560547,2350.638672,0,2382.969971,1715.057617,0,1861.241211,1763.690063,2649.64209,0,0,0,3507.762207,4902.223633,3462.045898,4865.075195,4652.027832,6622.092285,null,493,"potential bp",null,null,"pos3254",0.03757526333961714,0.3516770186335404]
[386.1551171124965,25.774600016666668,"C14H22N6O7",1,"His-Gly-Ser-Ser",0.4,0,"Peptides",0.3032785112344242,{"v":-140.90306634422063,"d":"-140.9"},null,"2c'5c","Eflornithine",204.06857330000003,"potential bp","dimerNa",-5.4,"xC13",0.34,1.36,362406,"neg44",{"v":201.92264583333335,"d":"201.92"},{"v":0.0029188781656063092,"d":"0.003"},"H","neg",9,0,0,0,44924.36328,317133.875,8746.681641,244164,362405.625,40875.39063,222676.0469,197510.3125,185581.5781,0,0,0,23810.93359,48129.42188,45519.73438,57041.03516,76584.75781,50598.98438,null,44,"potential bp",null,1,988,113.69936887291416,1]
[244.02524006309855,8.787683388333333,"C6H12O8S",1,"sulfoquinovose",0.4,0,"Metacyc",-0.20463818623684094,{"v":-109.92634780746548,"d":"-109.9"},null,"1c'2c'5c",null,14.015637900000002,"242.01+H2",{"$nulls":3},0.16,1.26,8804,"neg215",{"v":1.0043831549216498,"d":"1.00"},{"v":0.9958603475535409,"d":"0.996"},"H","neg",12,8803.886719,764.0334473,1212.12561,4989.441406,979.7744751,908.7150879,3289.906982,1033.29187,1581.344116,3612.212891,2125.439453,5089.644043,0,0,0,3377.082031,3683.283447,3324.018799,3438.314941,4814.083496,4339.862305,null,215,"242.01+H2",null,null,1922,1.0972076853770705e-05,1]
[339.99575670120277,17.423453783333333,"C6H14O12P2",14,"D-Fructose 1,6-bisphosphate",0.4,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",-0.8920656532314882,{"v":-68.86672966148119,"d":"-68.9"},null,"1c'2c'5c","D-myo-Inositol 1,2-cyclic phosphate",97.9766031,"+/-H3PO4 (phosphorous compounds)","H3O4P",null,"xNa+",0.26,1.05,30690,"neg12",{"v":0.5775630426281785,"d":"0.58"},{"v":0.5590335781131437,"d":"0.559"},"H","neg",12,30690.20898,7913.605957,3250.004395,11228.73926,11833.49707,2891.03125,23737.44531,10824.49707,3627.835693,8913.508789,7080.299805,8179.410645,0,0,0,5971.049805,6526.605957,9823.646484,10434.87402,11303.61621,11303.43164,null,12,"+/-H3PO4 (phosphorous compounds)",null,null,458,0.16048296243144472,1]
[216.07462066360642,9.918676815,"C8H12N2O5",1,"N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoate",0.4,0,"Metacyc",0.0030712086007110007,{"v":-41.76433244127824,"d":"-41.8"},0.0030712086007110007,"1c","N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoate",0,"bp",{"$nulls":3},0.11,1.24,60574,"neg295",{"v":1.0886854672792194,"d":"1.09"},{"v":0.9333522637216222,"d":"0.933"},"H","negposneg",12,1413.810059,9961.165039,45796.67969,1127.042603,17878.04297,35473.60156,1052.478271,14980.00586,60574.25,1566.656738,14492.35156,46182.94141,0,0,0,10039.2041,11045.98438,11431.93359,12503.76172,10096.3623,9336.240234,null,295,"bp",null,1,2161,0.0026411518111408815,1]
[95.98807212744317,9.639061029999999,"CH4O3S",1,"Methanesulfonic acid",0.4,0,"KEGG_Metacyc",-0.49873419984231715,{"v":-31.860432733454342,"d":"-31.9"},null,"0c'2c","Methanesulfonic acid",0,"bp",null,null,"xS34",0.15,1.59,17800000,"neg2",{"v":9.735394541460304,"d":"9.74"},{"v":0.4303991098038942,"d":"0.430"},"H","neg",12,1277922.5,312730.8438,347282.2813,1457869.125,203224.3906,276016.5625,394161.625,233466.2031,294081.8125,748337.0625,318230.8438,17800000,0,0,0,676583.4375,507436.1563,564530.3125,582290,759300.6875,676372.8125,null,2,"bp",null,1,61,0.3192958821964364,0.6289752650176679]
[769.5615142834146,5.851448143333333,"C43H80NO8P",21,"PC(15:0/20:3(5Z,8Z,11Z))",0.4,0,"KEGG_HMDB",-0.8390661029458732,{"v":-28.17339940959561,"d":"-28.2"},null,"0c'1c'2c'5c",null,-27.018463800000063,"fragment?",{"$nulls":3},1.02,1.02,32949,"pos477",{"v":0.8838295773126743,"d":"0.88"},{"v":0.21486222661483767,"d":"0.215"},"H","posneg",12,29308.58398,28406.6543,23711.60352,32949.21484,24819.50391,22651.16602,23192.34375,24217.26953,18455.25977,24084.21289,21950.96289,25932.27539,0,0,0,13664.2959,7009.895508,42059.34375,3026.516602,22738.69531,1740.25354,null,477,"fragment?",null,null,"pos3226",0.7647858633371001,1]
[104.01107979346456,7.3118865,"C3H4O4",3,"2-Hydroxy-3-oxopropanoate",0.4,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",1.1517388639738935,{"v":-26.907443840836248,"d":"-26.9"},null,"1c'2c",null,-556.510292,"fragment?",{"$nulls":3},{"v":0.2,"d":"0.20"},1.18,162339,"neg69",{"v":1.2028705842580751,"d":"1.20"},{"v":0.8544233382790486,"d":"0.854"},"H","negneg",12,6710.825684,32733.92969,139853.625,6365.09375,60854.82031,99384.33594,8721.634766,68269.14063,144407.8594,7162.946777,46170.55078,162339.25,2889.869141,1837.52417,5199.646973,36761.01953,55961.26953,59402.80859,71338.95313,64135.64063,61639.91016,null,69,"fragment?",null,null,1218,0.012788103879865969,1]
[242.01918756579323,16.446261145,"C6H11O8P",2,"D-myo-Inositol 1,2-cyclic phosphate",0.4,0,"KEGG_Metacyc_HMDB",0.11389922359080339,{"v":-25.27433384265608,"d":"-25.3"},null,"0c'1c'2c","D-myo-Inositol 1,2-cyclic phosphate",0,"bp",{"$nulls":3},0.05,1.21,310169,"pos241",{"v":1.6407739682117328,"d":"1.64"},{"v":0.6368752454948976,"d":"0.637"},"H","pos",12,120120.8125,66516.28906,49671.07031,48652.87109,53989.67578,47415.14453,40292.00391,41624.32813,34500.59766,32855.60938,44703.875,310168.8125,0,0,0,33581.46094,37627.60156,38261.9375,39301.78516,37186.15625,35938.12109,null,241,"bp",null,1,"pos2524",0.09821293120348101,0.4206331554979346]
[571.3640758534779,6.170507195,"C30H54NO7P",1,"LysoPC(22:4(7Z,10Z,13Z,16Z))",0.4,0,"KEGG_HMDB",0.5353042319217779,{"v":-21.54592423257032,"d":"-21.5"},null,"2c","LysoPC(22:4(7Z,10Z,13Z,16Z))",0,"bp",{"$nulls":3},0.97,1.01,12027,"pos833",{"v":1.19710534149639,"d":"1.20"},{"v":0.8389047879703864,"d":"0.839"},"H","posneg",9,0,4125.425781,8243.733398,0,12026.72852,9428.708008,3798.161865,9370.298828,5664.660645,0,4822.113281,9985.073242,0,0,0,6624.677246,9758.042969,3260.56665,1712.788696,1483.165771,0,null,833,"bp",null,1,"pos3812",0.015752978356308605,0.6181640625]
[158.03262548970903,8.210610141666667,"C5H6N2O4",3,"(S)-Dihydroorotate",0.4,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",-0.8511543617088464,{"v":-21.282346736242648,"d":"-21.3"},null,"0c'1c","(S)-Dihydroorotate",0,"bp",{"$nulls":4},1.18,11895,"neg535",{"v":0.9179599858140614,"d":"0.92"},{"v":0.9168286811311825,"d":"0.917"},"H","neg",18,1699.008545,2510.626953,8578.926758,1646.091187,3712.390625,8901.706055,1353.146118,1840.631592,11894.79688,775.2084961,2626.486572,8337.693359,0,0,0,2743.38501,2406.563232,2301.954102,2125.190674,1905.846191,1815.745972,null,535,"bp",null,1,2579,0.0041215012408899855,1]
[150.0316084465531,5.623949226666666,"C8H6O3",4,"alpha-Oxo-benzeneacetic acid",0.4,"TBR","KEGG_Metacyc_HMDB",-0.6102272746193775,{"v":-18.142211095690126,"d":"-18.1"},-0.5769010071165851,"0c'1c'2c","alpha-Oxo-benzeneacetic acid",0,"bp",{"$nulls":4},1.03,10528,"neg558",{"v":2.189865744987059,"d":"2.19"},{"v":0.4639916184514783,"d":"0.464"},"H","neg",18,1090.56543,1445.847412,4077.38623,1586.797119,3536.971436,3538.79541,2148.57666,5390.154297,6068.208496,1244.824951,2710.532471,10527.97461,739.0484009,394.1286011,385.7426147,1658.765869,2758.363037,2680.404297,2161.237061,2656.089355,2176.760986,null,558,"bp",null,1,2605,0.24960035033084244,1]
[273.9987140984934,14.230482273333333,"C6H10O10S",1,"L-Iduronate 2-sulfate",0.4,0,"KEGG",-2.758769747843177,{"v":-17.72987849967706,"d":"-17.7"},null,"0c'2c'5c","2-C-Methyl-D-erythritol 4-phosphate",57.95843739999998,"potential bp",null,null,"xCl37",0.16,1.04,54302,"neg1",{"v":1.1017912184426044,"d":"1.10"},{"v":0.8576351311638721,"d":"0.858"},"H","neg",11,45610.91016,28354.38867,2089.771484,20175.44336,45299.70703,0,54301.69531,50746.31641,7934.936035,29440.3125,25392.18164,28964.31445,0,0,0,32559.00977,31733.92969,30889.77148,42775.76563,40086.66797,44378.67969,null,1,"potential bp",null,null,29,0.013725601534035096,1]
[674.4904760939852,4.711732013333333,"C37H71O8P",3,"[GP (16:0/18:1)] 1-hexadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphate",0.4,0,"KEGG_Lipidmaps_HMDB",2.6925486884014753,{"v":-16.729898568849286,"d":"-16.7"},null,"1c'2c'5c","[GP (18:0/18:2)] 1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate",-26.014556000000084,"672.47+H2","-C2H2",{"$nulls":3},1.02,10534,"neg341",{"v":0.527066936882965,"d":"0.53"},{"v":0.514934941333046,"d":"0.515"},"H","neg",13,10533.71387,4982.362305,0,9629.172852,5111.869141,1200.255005,6573.240234,3431.459961,1084.616333,4984.524902,1898.005249,1295.480591,0,0,0,2310.429443,1833.413452,0,0,0,0,null,341,"672.47+H2",null,null,2270,0.18883891179028067,1]
[700.5051047003203,4.74398798,"C39H73O8P",9,"[GP (18:0/18:2)] 1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate",0.4,0,"KEGG_Lipidmaps_HMDB",1.1344685750412324,{"v":-15.936212806340205,"d":"-15.9"},null,"0c'1c'2c'5c","[GP (18:0/18:2)] 1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate",0,"bp",null,0.9,"xC13",1.03,1.03,43400,"neg341",{"v":0.8751793018426535,"d":"0.88"},{"v":0.7578161508733842,"d":"0.758"},"H","negneg",12,43400.33594,20289.91797,17207.57617,41183.40234,20081.55664,16420.83789,25293.14844,18350.20508,14733.8584,34712.41016,14970.45801,21117.23828,0,0,0,10461.30957,5864.615723,2770.003906,1400.615356,1156.846802,538.2642822,null,341,"bp",null,1,2254,0.03690318983903182,1]
[702.5672755705709,6.720916691666667,"C39H79N2O6P",1,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine",0.4,0,"Lipidmaps_HMDB",0.34953353543039356,{"v":-11.591920329846172,"d":"-11.6"},null,"0c'1c'2c'5c","[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine",0,"bp",null,-16.5,"xC13xNa+xC13",1.07,1.07,1486928,"pos87",{"v":0.5781747352995453,"d":"0.58"},{"v":0.3590600857083406,"d":"0.359"},"H","pospos",12,758291.8125,1486927.625,415429.5625,539129.9375,761344.375,588850.5625,878328.8125,848484.4375,892527.5625,475237.9688,364008,699074.0625,0,0,0,115082.9141,77512.92969,28558.62891,11787.67969,7454.755371,9131.532227,null,87,"bp",null,1,"pos1620",0.4259834016939332,0.15363222982097413]
[206.0901210934955,21.51146285,"C7H14N2O5",5,"Thr-Ser",0.4,0,"Peptides",-0.7225303745087966,{"v":-7.0429661467189355,"d":"-7.0"},null,"1c","Thr-Ser",0,"bp",{"$nulls":3},0.07,1.28,37831,"neg361",{"v":1.401293733947448,"d":"1.40"},{"v":0.7630937560592324,"d":"0.763"},"H","negposneg",12,1141.634521,6738.451172,25092.13281,741.4310303,8758.607422,16360.66016,1047.107056,9107.605469,32042.35938,636.7441406,7736.030762,37830.98828,0,0,0,5043.708984,5079.92627,5363.54248,5433.993164,6030.456543,5619.700684,null,361,"bp",null,1,2318,0.03556971550571456,1]
[290.0404156529163,16.877111199999998,"C7H15O10P",6,"D-Sedoheptulose 7-phosphate",0.4,"Trypanocyc_TBR","KEGG_Metacyc",0.43322571060828713,{"v":-6.1471453149997295,"d":"-6.1"},null,"0c'1c'2c","D-Sedoheptulose 7-phosphate",0,"bp",{"$nulls":4},1.29,43003,"neg344",{"v":6.174458185162902,"d":"6.17"},{"v":0.3764950152949199,"d":"0.376"},"H","neg",18,963.3653564,2879.458984,4613.378418,1194.309326,4195.365234,5212.851074,2362.322754,3805.700439,5361.004395,1388.13147,7820.995117,43003.34375,0,0,0,2983.096924,2853.683105,2689.226074,2688.477295,2596.991455,2260.743408,null,344,"bp",null,1,2279,0.4211167508447439,1]
[203.11579368416488,14.646664668333333,"C9H18NO4",1,"O-Acetylcarnitine",0.4,"Trypanocyc","KEGG_Metacyc_HMDB",0.16583727963108075,{"v":-5.1381821999136434,"d":"-5.1"},null,"0c'2c","O-Acetylcarnitine",0,"bp",null,-1.6,"xC13",0.13,1.14,823280,"pos136",{"v":0.4516104275861648,"d":"0.45"},{"v":0.447048721458403,"d":"0.447"},"H","pos",11,823279.75,363892.0625,39749.28906,446818.375,447180.25,0,615894.375,254958.1875,29299.43555,424744.875,94607.45313,34738.03516,0,0,0,277438.3438,286898.7188,299762.9688,333142.6563,378278.375,372726.8125,null,136,"bp",null,1,"pos1950",0.25261512848393913,1]
[217.10619845887052,21.2279686,"C8H15N3O4",3,"Ala-Ala-Gly",0.4,0,"Peptides",-0.2834607964773064,{"v":-4.534161012017868,"d":"-4.5"},null,"0c'1c","Glu-Ser",-16.978872999999993,"fragment?",{"$nulls":3},0.12,1.26,16830,"pos514",{"v":1.2633599308930337,"d":"1.26"},{"v":0.8208849743003747,"d":"0.821"},"H","posneg",10,1235.486938,3762.699219,11590.59473,926.1166382,5084.579102,8490.415039,0,4782.710449,15755.0752,0,4128.026855,16829.57422,0,0,0,3003.842529,3289.321777,3630.350342,4220.033691,3964.799561,3895.014893,"CONTAMINANTDB_0075",514,"fragment?",null,null,"pos3305",0.019991332982805216,1]
[122.58680377910194,31.797518583333332,"C11H23N3O3",1,"Lys-Val",0.4,0,"Peptides",-1.3559425228450477,{"v":-2.2382989226607277,"d":"-2.2"},null,"1c","Lys-Val",0,"bp",{"$nulls":3},0.13,1.15,33068,"pos597",{"v":1.2337220442976196,"d":"1.23"},{"v":0.8320995257191187,"d":"0.832"},"Double-charge","posneg",12,2058.141602,7134.322754,25793.81641,1623.273315,12713.0752,18773.81641,1398.256348,9952.348633,27276.16602,1404.618286,8690.786133,33067.94141,0,0,0,5842.624512,7005.851074,6276.34668,8015.788086,7341.458008,8225.900391,null,597,"bp",null,1,"pos3458",0.017229361701786156,1]
[220.10590792740368,20.761175766666668,"C8H16N2O5",3,"Thr-Thr",0.4,0,"Peptides",-0.054849005726356204,{"v":-1.8336307540516634,"d":"-1.8"},null,"1c","Thr-Thr",0,"bp",{"$nulls":3},0.09,1.29,47383,"neg322",{"v":1.5571607691037597,"d":"1.56"},{"v":0.7014143380160092,"d":"0.701"},"H","negposneg",12,1519.533936,7869.328125,27562.54492,1137.491577,9876.133789,20674.05273,1144.431274,10724.90332,35156.51172,926.241272,9229.704102,47383.33594,0,0,0,5694.975098,6044.993652,6902.257324,6438.330078,7122.826172,7053.45459,null,322,"bp",null,1,2219,0.059001171664918306,1]
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[212.11599721701756,16.520675885,"C10H16N2O3",2,"Pro-Pro",0.4,0,"Peptides_HMDB",-0.43741594935046246,{"v":-0.8111071790487181,"d":"-0.8"},null,"0c'1c","Ectoine",70.04172009999999,"potential bp","C4H6O",null,null,0.17,1.1,53197,"pos224",{"v":1.0665384697449087,"d":"1.07"},{"v":0.9351404463528392,"d":"0.935"},"H","pos",12,8083.150391,14388.07715,37391.50781,12448.62891,13646.00586,31911.95508,5650.702148,11583.53906,53197.37109,6208.350586,11848.84082,45788.71875,0,0,0,11694.38574,12128.78125,14549.24219,12010.72559,13341.86621,8571.595703,null,224,"potential bp",null,null,"pos2464",0.0025314862602886234,1]
[165.04589129186195,18.626570416666667,"C5H11NO3S",4,"L-Methionine S-oxide",0.4,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",-0.4768860504203769,{"v":-0.7253984802343109,"d":"-0.7"},null,"0c'1c'2c","Chaksine",-60.10172929999999,"fragment?",null,null,"xNa+",0.13,1.14,67390,"pos203",{"v":1.5694853398068438,"d":"1.57"},{"v":0.6483679285492114,"d":"0.648"},"H","pos",12,9772.032227,12241.3125,33677.57031,10312.20117,16453.00586,24238.14648,9213.275391,16329.87207,38151.44922,7664.883301,12351.44922,67389.74219,906.6793823,0,0,13212.71484,12471.40625,14160.66211,15207.19727,16080.66602,17713.26758,null,203,"fragment?",null,null,"pos2331",0.08759495722687152,1]
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[733.562641334248,7.53430411,"C40H80NO8P",24,"[PC (16:0/16:0)] 1-hexadecanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine",0.4,0,"KEGG_Metacyc_Lipidmaps_HMDB",0.656160525342478,{"v":0.45530561945952414,"d":"0.5"},null,"0c'2c'5c","[PC (16:0/18:2)] 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",-23.99937699999998,"731.55+H2","-NH3->ACN",null,null,1.33,1.33,71406,"pos63",{"v":1.4457068379210853,"d":"1.45"},{"v":0.5096093780127056,"d":"0.510"},"H","pos",11,40021.38672,47802.31641,4991.856934,56879.83984,37121.67188,0,35923.125,40664.19531,13500.8916,71405.78125,37435.48438,25342.82422,0,0,0,18564.93945,7137.247559,1932.885742,2109.406494,1675.749146,0,null,63,"731.55+H2",null,null,"pos1332",0.17438726108118577,0.44901244427117065]
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[702.567410771514,7.558145311666666,"C39H79N2O6P",1,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine",0.4,0,"Lipidmaps_HMDB",0.5419718988445291,{"v":0.7693066125219097,"d":"0.8"},null,"0c'1c'2c'5c","[PC (16:0/18:2)] 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",-54.99433739999995,"fragment?",null,-2.2,"xC13",1.74,1.74,698903,"pos63",{"v":0.8879406602933935,"d":"0.89"},{"v":0.8496533527177819,"d":"0.850"},"H","pos",12,698902.8125,355086,118528.2891,609571.5625,151752.8438,96420.99219,121823.2266,358879.6875,80082.38281,606949.75,152828.7344,281347.125,0,0,0,228686.5313,29443.74023,15144.22266,6336.293457,14288.41406,8912.507813,null,63,"fragment?",null,1,"pos1322",0.013705217614465918,0.07221198761377033]
[143.59785074494874,30.701138866666668,"C12H25N5O3",2,"Leu-Arg",0.4,0,"Peptides",-0.1340900544367381,{"v":3.1673722436943987,"d":"3.2"},null,"0c'1c","Leu-Arg",0,"bp",{"$nulls":3},0.08,1.17,36412,"pos581",{"v":1.5771014920620714,"d":"1.58"},{"v":0.6613623919841161,"d":"0.661"},"Double-charge","posneg",12,1352.422363,8991.178711,19580.46875,1482.266113,10077.6875,18185.17578,1319.67334,9641.936523,25740.05664,1214.157471,9567.094727,36412.04297,0,0,0,6520.859863,6913.211426,6876.782715,7996.8125,6596.194824,7031.087891,null,581,"bp",null,1,"pos3426",0.07852005294046559,1]
[190.0953164176812,20.268639,"C7H14N2O4",5,"Thr-Ala",0.4,0,"Peptides",-0.22926550686163896,{"v":3.6681950750517784,"d":"3.7"},null,"0c'1c'2c","Thr-Ala",0,"bp",{"$nulls":3},0.08,1.14,22128,"neg445",{"v":1.3310489785022095,"d":"1.33"},{"v":0.7581253367104377,"d":"0.758"},"H","negposneg",12,3290.079346,4855.333008,13579.40625,1823.627808,6307.729492,11280.74316,1787.117798,8114.818848,17884.36523,1533.713623,5255.117188,22127.9668,0,0,0,4920.79834,4635.390137,5690.169922,5442.287109,5451.895508,4889.315918,null,445,"bp",null,1,2461,0.03801481188344793,1]
[78.01395052853687,8.351912485,"C2H6OS",3,"Mercaptoethanol",0.4,"medium","medium_KEGG_Metacyc",0.1349571849496866,{"v":4.8453286507211155,"d":"4.8"},null,"1c'2c'5c","Mercaptoethanol",0,"bp",null,-0.1,"xS34x2-merxACNxC13",0.16,1.73,32900000,"pos1",{"v":3.3635879688638175,"d":"3.36"},{"v":0.22515317824968542,"d":"0.225"},"H","pos",11,0,19158.0293,16600000,10800000,19000000,23600000,14000000,19500000,31600000,10800000,12200000,32900000,66812.21875,25887.01758,15080.18457,12300000,12600000,13900000,17300000,16000000,17900000,"CONTAMINANTDB_0009",1,"bp",null,1,"pos93",0.7000783224734096,1]
[705.5314587868996,7.896624078333334,"C38H76NO8P",22,"[PC (15:0/15:0)] 1,2-dipentadecanoyl-sn-glycero-3-phosphocholine",0.4,0,"KEGG_Lipidmaps_HMDB",0.8628776855812816,{"v":5.0227043151463455,"d":"5.0"},null,"0c'2c'5c","[PC (14:0/18:1)] 1-tetradecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine",-26.015661900000055,"703.51+H2","-C2H2",-1.8,"xNa+xC13",0.29,1.09,138994,"pos175",{"v":0.4427741880278093,"d":"0.44"},{"v":0.42079003066510323,"d":"0.421"},"H","pos",12,33090.68359,138993.5469,26962.25391,18895.36719,118266.7266,20105.80859,28176.55664,88723.67969,19952.16211,17565.99414,54249.1875,16317.46387,0,0,0,30824.71289,38449.6875,30071.85352,24568.65039,21144.8418,16444.95898,null,175,"703.51+H2",null,1,"pos2206",0.3084335542630729,1]
[129.09020418567698,17.072111066666665,"C5H11N3O",3,"4-Guanidinobutanal",0.4,"TBR","KEGG_Metacyc",-0.04504076137964527,{"v":5.165162698836583,"d":"5.2"},null,"0c'1c'2c","4-Guanidinobutanal",0,"bp",{"$nulls":3},0.07,1.23,24602,"pos647",{"v":1.841461246426164,"d":"1.84"},{"v":0.5982771614775129,"d":"0.598"},"H","posneg",12,1204.282471,4194.962891,11249.45898,1276.647095,5654.553223,3035.196289,1895.409912,6186.632813,17668.51172,1416.959473,4638.503906,24602.48047,0,0,0,4451.07666,4425.667969,4470.290527,5020.86377,5191.20166,4508.648438,null,647,"bp",null,1,"pos3536",0.11828632453879764,1]
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[222.1002523912946,14.472394098333332,"C11H14N2O3",1,"Phe-Gly",0.4,0,"Peptides",-0.8447019248037341,{"v":9.51150970491222,"d":"9.5"},-0.8672142389147629,"0c","Phe-Gly",0,"bp",{"$nulls":3},0.08,1.43,68602,"pos463",{"v":3.0872207187430387,"d":"3.09"},{"v":0.4540157238842526,"d":"0.454"},"H","posneg",11,2628.273193,13862.34961,10784.6582,2122.099854,15360.00977,0,1955.312012,15449.50195,52581.57813,1953.753052,13649.52051,68601.53906,0,0,0,11815.19141,12281.25195,12632.18066,11100.44043,11603.96387,10027.96094,null,463,"bp",null,1,"pos3202",0.27698317820667984,1]
[121.08920249798615,13.45544763,"C8H11N",6,"Phenethylamine",0.4,"TBR","KEGG_Metacyc_HMDB",0.4335482012459624,{"v":10.130173281282842,"d":"10.1"},0.4335482012459624,"1c'2c'5c","Phenethylamine",0,"bp",null,-1.7,"x-NH3xC13",0.13,1.14,245139,"pos266",{"v":1.1199334887063292,"d":"1.12"},{"v":0.9029251581911231,"d":"0.903"},"H","pos",12,2245.100586,77532.39063,242682.7969,2386.431641,145257.0625,238454.3125,2947.911621,129320.0781,245139.3438,2521.075439,116013.375,242599.625,778.8123169,789.7532349,584.2297974,46097.71875,62886.57031,66481.3125,61800.69531,69456.71875,65345.88281,null,266,"bp",null,1,"pos2657",0.005623991552594346,1]
[504.23565145722023,5.57597189,"C27H36O9",3,"[FA methyl,oxo(4:0/4:0/4:0)] methyl 4R,12S,20-triacetoxy-9-oxo-5Z,7E,10Z,13Z-prostatetraenoate-cyclo[8,12]",0.4,0,"Lipidmaps",-0.5524057185372427,{"v":10.329533601719788,"d":"10.3"},-1.9208103536086552,"0c'2c",null,-56.06239940000006,"butylation",{"$nulls":3},0.16,1.51,11574,"neg188",{"v":0.8161389493753847,"d":"0.82"},{"v":0.8427905410198933,"d":"0.843"},"H","neg",10,4183.708984,9992.066406,1387.052856,7542.034668,0,909.3267822,5986.265137,7997.68457,5027.183594,11573.84277,0,1127.587524,0,0,0,8501.737305,8481.563477,11510.52637,12356.04199,11506.14258,9797.330078,null,188,"butylation",null,null,1846,0.015164152459714888,1]
[266.0890228372788,23.498129833333333,"C20H32N6O7S2",1,"Asp-Met-Met-His",0.4,0,"Peptides",1.2320600155500505,{"v":10.631185762662716,"d":"10.6"},null,"0c'1c'2c","Asp-Met-Met-His",0,"bp",{"$nulls":3},0.14,1.21,94929,"pos404",{"v":2.471246931560089,"d":"2.47"},{"v":0.487836948805751,"d":"0.488"},"Double-charge","posneg",12,30468.66211,10228.90527,7402.563477,31497.27539,8516.444336,6971.405273,11247.56641,10236.53906,11317.71387,15395.89258,8542.861328,94928.54688,0,0,0,13384.58789,14637.80176,16122.58789,16283.74023,16846.61523,20030.51563,null,404,"bp",null,1,"pos3092",0.22582060242157426,1]
[228.14733021446125,14.217344496666668,"C11H20N2O3",3,"Leu-Pro",0.4,0,"Peptides_HMDB",-0.2620478087701885,{"v":10.669526228339867,"d":"10.7"},null,"0c'1c'2c","Leu-Ala",26.015626499999996,"potential bp","C2H2",null,null,0.09,1.31,67775,"pos383",{"v":1.9869765896470863,"d":"1.99"},{"v":0.5826719537639726,"d":"0.583"},"H","posneg",12,7987.659668,10389.80273,22366.49219,4797.769531,17235.99805,10898.01855,6712.872559,12835.74707,42777.65234,3667.091553,9515.286133,67774.90625,0,0,0,11083.13965,12451.49609,12237.21777,13504.83691,14589.51074,12656.9834,null,383,"potential bp",null,null,"pos3046",0.13656611110024247,1]
[234.09900150199334,23.6985669,"C19H28N6O8",2,"Asp-Thr-Pro-His",0.4,0,"Peptides",2.441288953457157,{"v":11.38704678382894,"d":"11.4"},null,"2c","Asp-Thr-Pro-His",0,"bp",{"$nulls":4},1.73,10277,"pos876",{"v":0,"d":"0.00"},{"v":0.42264973086120283,"d":"0.423"},"Double-charge","posneg",5,9279.259766,0,0,0,0,0,10276.62012,7182.155762,10268.24023,0,0,0,0,0,0,0,0,9730.270508,0,0,0,null,876,"bp",null,1,"pos3864",0.33333333333333337,1]
[202.13172117975842,14.694250036666666,"C9H18N2O3",3,"Leu-Ala",0.4,0,"Peptides",-0.09310874373039313,{"v":11.746252985325706,"d":"11.7"},null,"0c'1c","Leu-Ala",0,"bp",{"$nulls":3},0.14,1.34,372668,"pos218",{"v":2.7494793341774337,"d":"2.75"},{"v":0.4984453249489713,"d":"0.498"},"H","posneg",12,2534.62915,72317.79688,86516.42969,4748.275879,95529.15625,43037.48047,2305.517334,102032.0391,342206.2813,2343.294922,68669.10156,372667.9375,0,0,0,63581.30469,53557.89453,60504.42969,65603.21875,77671.38281,55713.85938,null,218,"bp",null,1,"pos2446",0.21591921604425207,1]
[234.08507150240357,21.314137300000002,"C8H14N2O6",3,"Glu-Ser",0.4,0,"Peptides",-0.5062155908817569,{"v":12.203692597854987,"d":"12.2"},-2.3431490871432503,"1c","Glu-Ser",0,"bp",null,null,"xACN",0.09,1.29,52202,"pos514",{"v":1.5348209293392652,"d":"1.53"},{"v":0.7086092512947426,"d":"0.709"},"H","posnegneg",11,1305.266724,9707.355469,30495.59766,552.7810059,13216.17578,22656.31445,942.9154663,12964.14063,41733.38672,0,11505.30957,52202.375,0,0,0,7418.900391,9041.173828,8818.478516,9463.614258,9722.685547,8752.019531,null,514,"bp",null,1,"pos3303",0.05598403703911153,1]
[262.13108015163976,13.332906341666668,"C14H18N2O3",4,"Phe-Pro",0.4,0,"Peptides_HMDB",-2.5172391193324017,{"v":12.841465527773202,"d":"12.8"},null,"2c","Leu-Val",31.96810210000001,"potential bp",{"$nulls":3},0.13,1.28,25896,"pos316",{"v":2.1884656841873413,"d":"2.19"},{"v":0.5476888629186751,"d":"0.548"},"H","posneg",10,1424.842529,2575.209717,10546.13965,0,4768.915527,8593.225586,1007.55957,4588.416992,12236.3252,0,5937.5625,25896.2793,0,0,0,2536.462646,3093.157715,3483.629395,3098.293945,3642.140137,3571.819336,null,316,"potential bp",null,null,"pos2871",0.15910338144092387,1]
[204.07473658119304,20.692972133333335,"C7H12N2O5",4,"Glu-Gly",0.4,0,"Metacyc_Peptides",0.571267407148478,{"v":13.72856913068588,"d":"13.7"},0.571267407148478,"0c'1c'2c","Glu-Gly",0,"bp",null,null,"x-H2O",0.08,1.23,56421,"pos501",{"v":1.288170842293813,"d":"1.29"},{"v":0.7960170703865312,"d":"0.796"},"H","posnegneg",12,6239.133789,14310.88965,34184.6875,4713.310059,17090.64648,26686.14453,5338.772461,15571.72168,49409.53125,2951.425293,11134.94043,56421.29297,0,0,0,10775.04883,10021.41797,10776.85254,12356.2168,11715.27051,12170.16016,null,501,"bp",null,1,"pos3276",0.02667404992067545,1]
[660.5204476434955,7.057218481666666,"C85H141O8P",1,"dolichyl D-xylosyl phosphate",0.4,0,"KEGG_Metacyc",3.3952776449439948,{"v":14.980668154360279,"d":"15.0"},null,"0c'1c'2c'5c","dolichyl D-xylosyl phosphate",0,"bp",null,null,"xNa+",1.42,1.42,372986,"pos217",{"v":0.8611620797178823,"d":"0.86"},{"v":0.37196211540641344,"d":"0.372"},"Double-charge","pos",12,284188.6563,372986.4063,251788.2656,350673.5313,225704.5313,303376.4375,132314.6094,240780.1094,358826.3125,292012.3438,240824.625,249927.7813,0,0,0,278708.6563,67791.47656,39317.83594,18993.44922,24078.57813,7392.281738,null,217,"bp",null,1,"pos2443",0.3778701932152545,0.22155706407456952]
[197.08015656527942,14.481276448333334,"C8H11N3O3",3,"N-&alpha;-L-histidine",0.4,0,"Metacyc",0.5914615460070558,{"v":15.231228086569029,"d":"15.2"},null,"0c'2c'5c","N-&alpha;-L-histidine",0,"bp",null,-2.9,"xC13",0.33,1.06,494999,"pos185",{"v":0.9502952994783346,"d":"0.95"},{"v":0.9287908721514706,"d":"0.929"},"H","pos",11,293815.0938,188752.5781,19796.19727,185137.0781,440103.1563,0,494998.5313,377781.5625,71063.11719,195053.0313,175789.1719,106551.8203,0,0,0,174666.25,164488.1719,195011.4844,265159.4375,353733.6875,334813.9688,null,185,"bp",null,1,"pos2265",0.003255802115190632,1]
[137.08411122679533,15.315805504999998,"C8H11NO",7,"Tyramine",0.4,"TBR","KEGG_Metacyc_HMDB",0.3736888972999334,{"v":15.626825640570388,"d":"15.6"},null,"0c'2c","Tyramine",0,"bp",null,-1.9,"xC13x-NH3",0.09,1.64,834769,"pos133",{"v":3.4648652567787668,"d":"3.46"},{"v":0.4038423578604483,"d":"0.404"},"H","pos",12,3511.269775,196609.9844,115356.0625,3213.420166,228103.5625,4812.556152,2667.142822,250720.0938,491336.6875,2977.862549,255339.3438,834769.1875,0,0,0,118917.7422,130193.2578,140095,153076,147727.5313,135138,null,133,"bp",null,1,"pos1943",0.35123902270730445,1]
[266.12664583322515,14.963905783333333,"C13H18N2O4",1,"Phe-Thr",0.4,0,"Peptides",-0.053233181736200175,{"v":15.713771205098569,"d":"15.7"},null,"0c","Glu-Leu",5.989390899999989,"potential bp",{"$nulls":3},{"v":0.1,"d":"0.10"},1.35,71271,"pos183",{"v":2.9117699963925947,"d":"2.91"},{"v":0.4905813864061964,"d":"0.491"},"H","pos",11,974.9276123,12352.10742,15606.52637,1239.555542,11674.60352,3148.843018,803.1026001,12182.37695,33344.98828,0,12977.2041,71270.67188,0,0,0,10243.4248,10580.35254,8823.393555,8701.751953,8577.419922,8465.978516,null,183,"potential bp",null,null,"pos2229",0.22663844404423808,1]
[248.10077598035627,20.549637383333334,"C9H16N2O6",1,"Glu-Thr",0.4,0,"Peptides",-0.2580387461477609,{"v":16.123421911620124,"d":"16.1"},null,"1c","Glu-Thr",0,"bp",{"$nulls":3},{"v":0.1,"d":"0.10"},1.28,35588,"pos584",{"v":1.4082787394763643,"d":"1.41"},{"v":0.7573773083465094,"d":"0.757"},"H","posnegneg",11,1635.278198,6368.54541,22801.20117,834.2642822,10157.70801,18606.73047,0,9461.727539,28267.99609,855.0380249,6939.292969,35587.73047,0,0,0,5477.049316,5839.830566,7263.154297,6510.458496,6312.788574,6119.678223,null,584,"bp",null,1,"pos3430",0.037601332896938726,1]
[232.1059082340036,18.0647409,"C9H16N2O5",5,"N2-Succinyl-L-ornithine",0.4,"TBR","KEGG_Metacyc_HMDB",-0.05069233636081942,{"v":16.182424220752356,"d":"16.2"},-1.924832853139564,"1c","N2-Succinyl-L-ornithine",0,"bp",{"$nulls":3},0.13,1.4,240107,"neg128",{"v":1.7525718124930114,"d":"1.75"},{"v":0.6622648157589086,"d":"0.662"},"H","negpos",12,5248.934082,40862.06641,111465.875,2252.444336,40200.92578,62506.18359,2986.672852,45391.96094,120465.9844,1577.462158,34480.82813,240106.5,0,0,0,21325.24609,22437.64258,25931.09961,27735.21484,29957.18555,24984.74609,null,128,"bp",null,1,1632,0.07959018213691868,1]
[188.11607974004588,15.790938935000002,"C8H16N2O3",7,"N6-Acetyl-L-lysine",0.4,"TBR","KEGG_Metacyc_HMDB",-0.05454050563245372,{"v":17.342453117614962,"d":"17.3"},null,"0c'1c",null,-175.98222769999998,"fragment?",{"$nulls":3},0.16,1.4,232539,"pos123",{"v":2.9358799289027675,"d":"2.94"},{"v":0.5032665767260378,"d":"0.503"},"H","pos",12,4566.633789,31619.08789,54837.08594,3771.660645,57821.85547,36041.77734,3250.331055,51803.21875,167139.4688,3238.112061,31454.9375,232538.9844,0,0,0,27906.50977,28071.03711,27433.50391,37771.96875,35269.11328,37839.09375,null,123,"fragment?",null,null,"pos1856",0.21207088581827727,0.3458415255522869]
[218.09021279343196,19.968509016666665,"C8H14N2O5",3,"L-Ala-L-Glu",0.4,0,"Metacyc_Peptides",-0.2623067627397379,{"v":18.05140549519364,"d":"18.1"},null,"1c","L-Citrulline",42.99445369999998,"potential bp",{"$nulls":3},0.08,1.27,54239,"pos178",{"v":1.379063164876617,"d":"1.38"},{"v":0.7682065218108981,"d":"0.768"},"H","posneg",12,1630.738647,11549.83984,35124.375,1434.70459,13846.80566,25354.46484,1264.655518,12819.63379,42333.27734,1044.075195,11332.64746,54238.85938,0,0,0,8792.023438,8833.624023,9905.631836,10913.44141,9462.280273,9900.011719,null,178,"potential bp",null,null,"pos2218",0.03411232190982843,1]
[127.50660059425985,8.316961446666665,"C9H9N3O2S2",1,"Sulfathiazole",0.4,0,"KEGG_Metacyc",-1.6423100885245137,{"v":19.584239038099767,"d":"19.6"},null,"1c'2c'5c","Mercaptoethanol",49.49262374,"potential bp",null,-2.4,"xC13",0.15,1.73,203812,"pos1",{"v":2.3117086897506045,"d":"2.31"},{"v":0.326915654295896,"d":"0.327"},"2-charge","pos",10,0,0,175965.2031,106101.7109,150447.3281,203811.5313,132681.5938,151807.7344,202080.4375,102075.3281,110639.6797,194065.2813,0,0,0,136963.6719,163334.9375,192712.6875,183207.8438,214848.6719,172017.9688,null,1,"potential bp",null,2,"pos98",0.4587415175134552,1]
[432.1980392939565,20.008564933333332,"C16H28N6O8",6,"Ala-Gln-Gln-Ser",0.4,0,"Peptides",2.7286041640492575,{"v":20.03424506799711,"d":"20.0"},null,"1c","L-Citrulline",257.10258369999997,"potential bp","C8H21NO6P",null,null,0.14,1.18,31167,"neg126",{"v":1.313796067874981,"d":"1.31"},{"v":0.7883484697826642,"d":"0.788"},"H","neg",12,3096.582275,4775.397461,22238.60938,3442.522949,6230.241699,19817.39648,3465.48291,6150.355957,29533.72852,4094.751709,4297.126953,31167.29492,0,0,0,4645.812988,4267.669434,4866.048828,3723.573486,4868.300293,3387.92041,null,126,"potential bp",null,null,1627,0.027953238665884454,1]
[246.12146574821654,16.332905465,"C10H18N2O5",6,"Glu-Val",0.4,0,"Peptides",-0.4235783517369468,{"v":21.222270382675273,"d":"21.2"},-2.1909935317460976,"0c'1c","Glu-Val",0,"bp",{"$nulls":3},0.88,1.4,217252,"neg138",{"v":1.7346613916105023,"d":"1.73"},{"v":0.6224166449375165,"d":"0.622"},"H","neg",12,5633.396484,57650.80078,94603.16406,3729.155762,19479.22852,45160.59375,1837.81604,24330.31055,171241.7344,3027.215332,53601.80078,217252.0938,0,0,0,40701.88672,38823.46094,20453.74609,7081.774902,4566.664551,4304.090332,null,138,"bp",null,1,1663,0.10284181436279795,1]
[791.5461027735972,7.740245366666667,"C45H78NO8P",26,"[PE (18:0/22:6)] 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine",0.4,0,"KEGG_Lipidmaps_HMDB",-0.5144637877044449,{"v":22.483077528278702,"d":"22.5"},null,"0c'2c","PE(18:0/22:4(7Z,10Z,13Z,16Z))",-4.031365100000016,"fragment?",null,2.5,"xC13",0.13,1.14,57340,"pos419",{"v":1.4390014980411907,"d":"1.44"},{"v":0.6940576828959555,"d":"0.694"},"H","posneg",12,15884.05762,9249.210938,6763.991211,57339.60156,15597.1377,5766.331543,30080.66016,9253.901367,5240.409668,35417.44922,6752.047363,3730.708008,0,0,0,54991.59375,42775.27734,49330.62891,48345.69922,47219.82813,36685.94922,null,419,"fragment?",null,1,"pos3120",0.06641494452970251,0.317544704911587]
[244.17863924071114,12.807366660000001,"C12H24N2O3",4,"Leucyl-leucine",0.4,0,"KEGG_Metacyc_Peptides",-0.20787758477986862,{"v":24.75155490548892,"d":"24.8"},null,"1c","Leucyl-leucine",0,"bp",{"$nulls":3},0.06,1.2,67838,"pos464",{"v":1.3003588667431805,"d":"1.30"},{"v":0.8017581684820052,"d":"0.802"},"H","posneg",12,4324.514648,11242.24902,50241.80469,4544.817871,21005.88672,43546.75,5509.674316,16157.62793,64955.17188,5070.312012,12666.77148,67837.67188,0,0,0,12138.92578,14274.6748,13979.12207,12785.63965,13978.14844,13587.52246,null,464,"bp",null,1,"pos3203",0.024300811620941304,1]
[246.12152241692476,17.361444316666667,"C10H18N2O5",6,"Glu-Val",0.4,0,"Peptides",-0.1933315448026651,{"v":25.889275850632046,"d":"25.9"},-1.9607470730936916,"1c","Glu-Val",0,"bp",{"$nulls":3},{"v":0.1,"d":"0.10"},1.39,232772,"pos271",{"v":2.0429549535347302,"d":"2.04"},{"v":0.6002401813549221,"d":"0.600"},"H","pos",12,2042.265137,33663.01953,96384.75781,1242.578979,35244.92578,39055.66797,2334.373779,35724.41797,157833.3906,1348.674561,35733.33203,232772,0,0,0,21818.2207,24162.11719,26664.77539,27290.02539,29050.77344,25597.03711,null,271,"bp",null,1,"pos2686",0.11781078695029552,1]
[310.1163715300135,15.15528881,"C14H18N2O6",2,"Glu-Tyr",0.4,0,"Peptides",-0.38201765125517995,{"v":26.122278958037572,"d":"26.1"},null,"0c'1c'2c","Glu-Tyr",0,"bp",{"$nulls":3},0.17,1.31,72076,"pos454",{"v":2.0375675642429183,"d":"2.04"},{"v":0.5762689097764684,"d":"0.576"},"H","posneg",12,3206.488037,12695.93945,26729.41797,1322.780762,20046.61914,19129.17383,3003.284912,21793.4707,38954.94922,1048.380737,13741.33008,72075.55469,0,0,0,8640.146484,11117.57617,11885.08105,13135.92773,9508.696289,8930.186523,null,454,"bp",null,1,"pos3183",0.1380435698539502,1]
[97.96727892944072,21.3635159,"H2O4S",1,"Sulfate",0.4,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",-1.0316756624025503,{"v":26.161806988215993,"d":"26.2"},null,"0c'1c'2c'5c","Sulfate",0,"bp",null,null,"xS34",1.05,1.05,226631,"neg133",{"v":0.9523656291776119,"d":"0.95"},{"v":0.8603797740281339,"d":"0.860"},"H","neg",12,226631.1563,183820.0469,91873.51563,135910.1875,200189.9375,68358.74219,198561.2344,205367.375,121270.6016,149025.5625,159415.4844,169955.75,4433.461914,2979.36792,2995.420166,126103.7109,133108.9375,76062.92188,11073.12988,3145.073242,2888.211426,null,133,"bp",null,1,1645,0.013115067621294918,1]
[127.50654369423125,9.066492716666666,"C9H9N3O2S2",1,"Sulfathiazole",0.4,0,"KEGG_Metacyc",-2.088560947663064,{"v":26.23224828769519,"d":"26.2"},null,"1c'2c'5c","Sulfathiazole",0,"bp",{"$nulls":3},0.25,1.73,74302,"pos436",{"v":2.0376701888724083,"d":"2.04"},{"v":0.41000727149294247,"d":"0.410"},"Double-charge","posneg",10,0,0,56789.87109,30897.74023,54124.14063,70856.50781,47649.81641,47092.54297,74301.85156,48163.1875,35096.88672,32458.95313,0,0,0,50033.85156,59765.01172,44727.98438,50492.97266,80434.94531,44762.97656,null,436,"bp",null,1,"pos3157",0.33676641824426057,0.3645614585991011]
[112.01606422459678,9.943219808333334,"C5H4O3",4,"2-Furoate",0.4,0,"KEGG_Metacyc_HMDB",0.12698712825180714,{"v":26.97519796739238,"d":"27.0"},null,"0c'1c'2c","Citrate",-80.0109478,"fragment?",{"$nulls":3},0.98,1.07,104056,"neg34",{"v":1.8357855533677194,"d":"1.84"},{"v":0.5419032318878889,"d":"0.542"},"H","neg",12,11245.32813,29941.83398,35152.58203,8815.779297,40177.10156,25979.41602,18572.16992,59644.38672,54166.32422,12007.64746,24079.58008,104056.1719,529.8919067,537.4686279,0,16335.25293,35784.93359,18825.63281,5231.133789,2679.953613,1585.01062,null,34,"fragment?",null,null,897,0.17001228182291106,1]
[294.1215733701404,14.755588246666667,"C14H18N2O5",4,"Aspartame",0.4,0,"KEGG_Metacyc_HMDB",0.0114583339724606,{"v":27.41707331758057,"d":"27.4"},null,"0c","Leu-Ala",91.98985680000001,"potential bp",{"$nulls":3},0.31,1.53,236085,"pos218",{"v":2.4096862684930533,"d":"2.41"},{"v":0.531755879373097,"d":"0.532"},"H","pos",11,810.887146,31018.53516,53874.78516,1257.953857,16508.01172,4353.948242,0,20775.74609,236085.4219,800.6092529,32477.36133,173242.2813,0,0,0,25481.01758,20907.4082,16041.94434,14435.65918,10970.00586,14290.39258,null,218,"potential bp",null,null,"pos2447",0.1775570037399859,1]
[165.07894820228705,14.396829935,"C9H11NO2",7,"D-Phenylalanine",0.4,"TBR","KEGG_Metacyc",-0.19262115218651638,{"v":27.782919684568768,"d":"27.8"},null,"0c'5c","D-Phenylalanine",0,"bp",{"$nulls":3},0.58,1.35,257173,"pos261",{"v":0.28862251129737426,"d":"0.29"},{"v":0.3329094022721307,"d":"0.333"},"H","pos",12,28670.40625,66626.69531,224385.3594,31436.3125,13582.10938,257172.7344,19892.79492,14168.76367,109835.4375,17211.60938,42075.22266,32980.72266,1106.623779,597.8256226,0,10143.81543,39068.16406,23105.24219,13552.0459,15113.5957,12143.64648,null,261,"bp",null,1,"pos2645",0.5257258564994786,0.05964592299812068]
[278.1629874492188,12.742652863333332,"C15H22N2O3",2,"Leu-Phe",0.4,0,"Peptides",-0.18892075474075998,{"v":29.677219813065825,"d":"29.7"},null,"0c'1c'2c","Leucyl-leucine",33.98435150000003,"potential bp",{"$nulls":3},0.05,1.21,13956,"pos464",{"v":1.031709468299012,"d":"1.03"},{"v":0.9740272270228049,"d":"0.974"},"H","posneg",11,1665.832275,3520.366455,12109.89551,1508.416748,5538.538574,8382.731445,1274.883911,4303.535645,12975.94434,0,3888.242432,13956.30176,0,0,0,3871.973145,3737.003174,4280.620605,4147.893555,4153.719238,4190.779785,null,464,"potential bp",null,null,"pos3204",0.0004030296194922148,1]
[264.58403969771564,14.260193825,"C21H31N5O7S2",1,"Asn-Met-Cys-Tyr",0.4,0,"Peptides",3.00358255393222,{"v":29.87472594889502,"d":"29.9"},null,"1c'5c","Asn-Met-Cys-Tyr",0,"bp",{"$nulls":4},1.14,7530,"pos949",{"v":0.8520850064586287,"d":"0.85"},{"v":0.8633821558210412,"d":"0.863"},"Double-charge","posneg",16,0,1554.351318,7341.081055,4550.154785,2127.04541,7292.056641,1020.739075,1191.882935,7530.337402,2816.197754,2946.732666,1816.734131,0,0,0,2056.114502,2135.097168,1830.344727,1257.476929,0,845.9026489,null,949,"bp",null,1,"pos3954",0.012533457764374036,1]
[138.04292946890249,15.363604785,"C6H6N2O2",3,"Urocanate",0.4,"TBR","KEGG_Metacyc_HMDB",-0.0038473212219206354,{"v":31.749037903809736,"d":"31.7"},null,"0c'1c'5c","Urocanate",0,"bp",{"$nulls":3},0.11,1.05,58432,"pos492",{"v":0.6415145392856109,"d":"0.64"},{"v":0.607127492016412,"d":"0.607"},"H","posneg",12,58432.30859,7729.378906,16094.42969,14129.58301,11714.88965,4366.623535,14604.47656,56809.75,6195.471191,13582.21875,9247.87793,29938.39844,2498.484131,2876.484375,2849.109863,14759.42188,16171.10742,20001.43359,18215.375,18625.71875,18515.38281,null,492,"bp",null,1,"pos3251",0.11261024199288994,0.42619052828895065]
[294.1579885655921,13.723012478333334,"C15H22N2O4",2,"Leu-Tyr",0.4,0,"Peptides",0.09710970355289644,{"v":32.223799352187726,"d":"32.2"},null,"1c","Leu-Tyr",0,"bp",{"$nulls":3},0.13,1.18,41873,"pos552",{"v":1.383866440703832,"d":"1.38"},{"v":0.7510991484247023,"d":"0.751"},"H","posneg",10,2101.865479,8933.345703,28459.95508,1115.486694,15339.29492,24704.91406,0,15662.4873,39806.88672,0,12783.07813,41872.95703,0,0,0,7708.888184,8945.265625,10096.22656,11138.77246,10417.18359,10177.55371,null,552,"bp",null,1,"pos3372",0.03943573939066918,1]
[276.0958963971821,20.341812516666668,"C10H16N2O7",2,"GammaGlutamylglutamicacid",0.4,0,"KEGG_Metacyc_HMDB",0.5302405732100519,{"v":32.37320237634872,"d":"32.4"},null,"0c","GammaGlutamylglutamicacid",0,"bp",{"$nulls":3},0.14,1.23,34876,"pos590",{"v":1.2106135336035988,"d":"1.21"},{"v":0.8499271059662179,"d":"0.850"},"H","posnegneg",10,1333.622192,9926.43457,25135.05273,0,9639.921875,19300.72461,844.901001,9907.849609,32815.19141,0,9184.080078,34876.33203,0,0,0,6667.039551,6205.874512,7142.546387,9026.342773,8415.885742,7557.558594,null,590,"bp",null,1,"pos3440",0.013829484080009568,0.9012584954906065]
[523.1907346717721,15.645544433333333,"C22H29N5O10",2,"Asp-Phe-Asp-Gln",0.4,0,"Peptides",-1.348126307841921,{"v":36.08403950012325,"d":"36.1"},null,"1c",null,159.09240270000004,"potential bp",null,0.5,"xC13",0.16,1.29,145994,"pos123",{"v":1.87924552773761,"d":"1.88"},{"v":0.6086490547577519,"d":"0.609"},"H","pos",12,2140.300049,25084.5918,67157.89844,2501.099365,24642.71289,32012.00586,3084.73877,31435.99609,94790.67969,2769.381836,28604.57031,145994.4844,0,0,0,26250.07422,21831.7832,24856.58594,23230.79883,22271.4082,15840.59375,null,123,"potential bp",null,1,"pos1857",0.11066793870526044,1]
[426.0875401687937,23.485388750000002,"C13H22N4O8S2",2,"S-glutathionyl-L-cysteine",0.4,0,"KEGG_Metacyc_HMDB",-0.8679693650944692,{"v":0,"d":"0.0"},null,"0c'2c",null,135.97492749999998,"potential bp",{"$nulls":3},0.09,1.19,111011,"neg154",{"v":2.472545453792796,"d":"2.47"},{"v":0.48194573216774617,"d":"0.482"},"H","neg",12,38237.39063,9742.761719,8837.623047,37861.83984,6765.652344,6838.45752,10876.98145,8150.23877,8805.189453,18546.54492,10927.37793,111010.6094,0,0,0,14665.31543,15827.19141,16807.6582,17491.31836,19334.62305,16975.43359,null,154,"potential bp",null,null,1726,0.22987314904707465,1]
[326.0783460666584,8.747177745,"C18H14O6",2,"dihydrosterigmatocystin",0.4,0,"Metacyc",-2.128113935494616,{"v":36.28306873988441,"d":"36.3"},null,"0c'1c","Methanesulfonic acid",230.09028479000003,"potential bp",{"$nulls":3},0.27,1.45,58189,"neg0",{"v":4.860075777777024,"d":"4.86"},{"v":0.4431942547984822,"d":"0.443"},"H","neg",12,1055.265625,2990.857666,9410.919922,1557.57666,2423.818604,6996.780273,912.3893433,3626.478271,19426.11328,1316.72583,5896.98877,58188.53516,0,0,0,12258.1543,9873.944336,8303.337891,6572.249512,8564.821289,5954.462402,null,0,"potential bp",null,null,11,0.2946759958149205,1]
[354.07327486595216,8.759890689999999,"C19H14O7",2,"[Fv Hydroxy,methoxy,methyl(9:1)] 5-Hydroxy-6-methoxy-3',4'-methylenedioxyfurano[2'',3'':7,8]flavanone",0.4,0,"Lipidmaps",-1.906760116173995,{"v":37.40456270048659,"d":"37.4"},null,"0c'1c'2c","Methanesulfonic acid",258.08523069,"potential bp",{"$nulls":3},0.21,1.35,22563,"neg0",{"v":4.0874056006944635,"d":"4.09"},{"v":0.4338491645557758,"d":"0.434"},"H","neg",12,1332.144531,1678.308716,3479.209961,1254.65332,815.0697021,2230.671875,749.987793,1281.240845,6783.30127,1268.937988,2694.223145,22562.72461,0,0,0,6151.243164,3675.853271,4967.198242,3561.924316,5322.047852,4504.613281,null,0,"potential bp",null,null,17,0.3118591214814979,1]
[395.3030536385811,11.171871415,"C23H41NO4",1,"9,12-Hexadecadienoylcarnitine",0.4,0,"HMDB",-1.280943368362654,{"v":54.38273576732631,"d":"54.4"},null,"1c'2c","9,12-Hexadecadienoylcarnitine",0,"bp",{"$nulls":4},1.15,14454,"neg499",{"v":1.2294948776359507,"d":"1.23"},{"v":0.8345598253316819,"d":"0.835"},"H","neg",18,2693.135254,1211.310303,11298.39648,4675.474609,2051.133545,8989.878906,2034.357544,1533.422119,7773.668945,2872.149902,1365.534668,14454.13184,858.0078735,810.340271,994.1459351,2365.759521,2440.083984,2127.448242,2498.207275,2183.990234,2044.380249,null,499,"bp",null,1,2539,0.016707790650277877,1]
[280.06332731854474,15.694075011666666,"C11H12N4O3S",2,"Sulfamonomethoxine",0.4,0,"KEGG",1.1330254295267113,{"v":56.49730629759977,"d":"56.5"},null,"0c'2c",null,-84.03497929999997,"fragment?",{"$nulls":3},0.25,1.07,21907,"pos123",{"v":1.2560339151097548,"d":"1.26"},{"v":0.7995386294993511,"d":"0.800"},"H","pos",10,1348.368774,7049.129395,15768.61133,0,9952.086914,11868.70313,2529.955322,10853.90527,21906.64648,0,8810.560547,21542.89258,0,0,0,6304.515625,6995.952637,6037.940918,11118.28125,7401.91748,9112.585938,null,123,"fragment?",null,null,"pos1866",0.025014211149223527,1]
[225.14762962106974,18.631715666666665,"C22H38N6O4",1,"Chaksine",0.4,0,"KEGG",-0.42362812792806936,{"v":67.79684647756629,"d":"67.8"},null,"1c","Chaksine",0,"bp",{"$nulls":3},0.17,1.41,436313,"pos203",{"v":1.860710043546043,"d":"1.86"},{"v":0.6432794926811773,"d":"0.643"},"Double-charge","pos",11,1903.758423,54232.86719,213692.9375,1980.411865,79952.92188,149379.9531,2484.69043,81831.375,265018.625,0,65761.51563,436313.0625,0,0,0,40160.77734,43889.69531,55346.71484,55975.00391,64129.875,58313.40234,null,203,"bp",null,1,"pos2330",0.08878145612854187,1]
[418.2330030083426,6.22694273,"C20H30N6O4",1,"Phe-Pro-Arg",0.2,0,"Peptides",0.36584485020288526,{"v":-237.24414870280972,"d":"-237.2"},null,null,"Phe-Pro-Arg",0,"bp",null,-1.3,"xC13",0.06,1.73,141232,"pos335",{"v":1.1401613604726386,"d":"1.14"},{"v":0.9164150648591005,"d":"0.916"},"H","posneg",8,70939.49219,55137.51953,0,104203.6016,0,0,65905.1875,47204.01563,8423.334961,141231.5,0,2516.637207,107336.9297,939.5565186,0,95104.42969,98337.96094,103912.4531,109965.0938,101674.5,95346.11719,null,335,"bp",null,1,"pos2925",0.004381173949304439,0.33450018710713425]
[199.0468326202934,10.648077845,"C12H22N4O7S2",1,"Cys-Cys-Ser-Ser",0.2,0,"Peptides",1.6961878226873415,{"v":-145.96664486162268,"d":"-146.0"},null,"0c'1c'2c'5c","Cys-Cys-Ser-Ser",0,"bp",{"$nulls":3},0.06,0.22,21438,"pos681",{"v":1.4294928542901029,"d":"1.43"},{"v":0.09251540131333134,"d":"0.093"},"Double-charge","posneg",12,13035.57324,12993.84766,11101.8584,15446.29688,19593.56836,12734.61328,18815.03711,14646.14063,17351.42969,15912.39453,21438.15234,15728.35156,0,0,0,15935.23926,17807.93359,16228.41211,18325.08789,17130.77148,16173.34082,null,681,"bp",null,1,"pos3591",2.4053097313659415,0.6764910066266961]
[195.11075068941085,24.469166783333332,"C7H17NO5",1,"N-methyl glucamine",0.2,0,"IntStd",0.41355709920490197,{"v":-51.67218063775631,"d":"-51.7"},{"$nulls":3},-21.982001699999984,"2M+Na","-Na",null,null,0.23,0.41,44398,"pos284",{"v":1.6905220906518246,"d":"1.69"},{"v":0.2295130890110057,"d":"0.230"},"H","posnegneg",12,18441.77148,17215.85547,18093.14258,29225.55078,25221.66992,19503.74609,26388.67773,24997.81445,17291.4668,44398.01953,20389.49219,26079.35156,78613.35938,54196.22656,47902.94141,43781.19531,22029.00195,27861.32813,31789.07227,33546.37891,30066.79688,null,284,"2M+Na",null,null,"pos2759",0.970056998640465,0.16286628222623292]
[220.11400465134088,6.930147241666666,"C20H32N4O7",3,"Asp-Leu-Pro-Pro",0.2,0,"Peptides",2.0655305976209717,{"v":-44.29707842102139,"d":"-44.3"},null,"0c'1c'2c'5c","Asp-Leu-Pro-Pro",0,"bp",{"$nulls":3},0.05,0.43,7986,"pos934",{"v":1.2057677046118402,"d":"1.21"},{"v":0.4224618583219095,"d":"0.422"},"Double-charge","posnegposneg",12,6468.240723,5680.789551,3439.537354,6843.484375,7985.591797,3116.558838,6071.12793,7951.946289,4956.214844,4728.03125,6836.640137,7231.52002,0,0,0,5285.202148,5985.489258,5667.340332,5635.352539,5241.309082,5477.604004,null,934,"bp",null,1,"pos3934",0.26704221129968175,1]
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[147.05311740828125,10.586183336666666,"C5H9NO4",14,"D-Glutamate",0.2,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",-0.28963478247060587,{"v":-36.37441532440572,"d":"-36.4"},null,"0c'1c'2c'5c","Folate",-73.51664689999998,"fragment?",{"$nulls":3},0.12,0.4,8080,"pos458",{"v":1.1636200442546176,"d":"1.16"},{"v":0.33905442084833826,"d":"0.339"},"H","posneg",12,5732.433594,4820.205078,3618.234619,6004.22998,8079.947266,3411.769531,6462.322754,6078.459961,4631.765625,5787.196777,4945.085449,5757.22998,0,0,0,4373.541504,5763.311523,5594.538574,5948.126953,5593.494629,6263.601563,null,458,"fragment?",null,null,"pos3192",0.4415843900913664,0.0012600881125969824]
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[219.04050272000532,14.94608889,"C6H10N3O4P",1,"4-Amino-2-methyl-5-phosphomethylpyrimidine",0.2,"TBR","KEGG_Metacyc",-1.8137249161945777,{"v":-30.257138944728936,"d":"-30.3"},null,"0c'1c'2c'5c","2-C-Methyl-D-erythritol 4-phosphate",3.0002005999999994,"potential bp|N15 isotope #1","xC13",null,null,0.09,0.46,216039,"neg4",{"v":1.170422724566308,"d":"1.17"},{"v":0.4355938712268641,"d":"0.436"},"H","neg",12,182261.3438,131932.75,99402.67969,118774.8047,212557.625,88383.8125,216039.0781,192395.6094,122446.5469,174589.5781,150770.9219,158722.5625,0,0,0,157412.5938,155983.1406,166389.8125,190027.6719,190141.0781,181399.6406,null,4,"potential bp|N15 isotope #1",null,null,139,0.2921065903508522,0.4589699683877766]
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[698.4879415466479,4.674384561666667,"C39H71O8P",2,"1-18:0-2-18:3-phosphatidate",0.2,0,"Metacyc",-1.028582221453332,{"v":-28.35914377272974,"d":"-28.4"},null,"0c'1c'2c'5c",null,444.47778109999996,"700.50-H2",{"$nulls":4},0.35,6712,"neg507",{"v":0.6782772163529577,"d":"0.68"},{"v":0.2653102214266494,"d":"0.265"},"H","neg",14,6711.594238,3565.181152,4076.198486,5562.238281,3266.764648,3573.302246,4756.628418,3116.763916,3001.09668,4465.324219,2437.974854,2831.996094,0,0,0,1980.499756,1245.773926,0,0,0,0,null,507,"700.50-H2",null,null,3290,0.5913305351669726,0.39645599527466036]
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[179.05821952152655,5.907178808333333,"C9H9NO3",6,"Hippurate",0.2,"TBR","KEGG_Metacyc_HMDB",-0.11436763486797608,{"v":-16.472279374136257,"d":"-16.5"},null,"0c'1c'2c'5c","Hippurate",0,"bp",{"$nulls":3},0.09,0.62,21659,"neg677",{"v":1.2392516449222206,"d":"1.24"},{"v":0.572926285077305,"d":"0.573"},"H","neg",12,17762.44336,11567.68945,5255.509766,20714.94727,19640.09375,4284.75293,21659.44336,17091.9043,8257.270508,18927.96484,14078.56641,9853.783203,0,0,0,15770.51465,17522.51758,17475.83008,20594.28711,17731.77539,16938.16797,null,677,"bp",null,null,3582,0.1273811213848803,0.3217272470700079]
[145.05266307959332,5.622323156666667,"C9H7NO",7,"3-Methyleneoxindole",0.2,0,"KEGG_Metacyc",-0.6681733989127118,{"v":-15.503660141548691,"d":"-15.5"},null,"0c'1c'2c'5c","3-Methyleneoxindole",0,"bp",{"$nulls":3},0.14,0.32,12739,"neg524",{"v":1.3916793878115075,"d":"1.39"},{"v":0.15622807897461993,"d":"0.156"},"H","neg",12,6346.862793,5795.484863,7580.416016,7905.135254,12738.71387,7300.485352,7279.344727,7619.557129,7144.86084,9560.801758,6869.359375,11017.60254,0,0,0,5672.87207,4385.371582,4104.457031,4021.318115,4275.752441,4280.912598,null,524,"bp",null,1,2566,1.2595493220860512,0.68840853823291]
[180.0634095453171,13.528542848333332,"C6H12O6",57,"myo-Inositol",0.2,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",0.10854687221682958,{"v":-14.933711814329946,"d":"-14.9"},null,"0c'1c'2c'5c","myo-Inositol",0,"bp",{"$nulls":3},0.05,0.79,421470,"neg83",{"v":0.5487111646895728,"d":"0.55"},{"v":0.3942713565586945,"d":"0.394"},"H","neg",12,120961.8203,96528.54688,342532.2813,108350.25,132703.3594,421469.8438,133249.3438,118099.9609,130489.7656,112070.9922,92559.8125,102659.875,1721.591797,1190.022949,3322.043945,104518.8906,105302.2813,103343.1641,115241.8203,114115.8594,107450.5156,null,83,"bp",null,1,1320,0.3843876929943341,0.05009277033212979]
[266.09075468964113,7.356480491666667,"C12H14N2O5",1,"p-aminobenzoyl glutamate",0.2,0,"Metacyc",1.8215232055455035,{"v":-14.321481448439597,"d":"-14.3"},null,"0c'1c'2c'5c","Methyloxaloacetate",120.06905819999997,"potential bp","C7H8N2",null,null,0.27,0.27,5564,"neg43",{"v":2.228884052530722,"d":"2.23"},{"v":0.014516488663207578,"d":"0.015"},"H","neg",12,2405.898682,1740.95874,2184.558594,1981.252197,2939.23999,2541.0271,2741.276123,3090.702637,2413.457031,4339.341309,4208.25293,5564.397949,0,0,0,3186.204102,3607.7771,3702.948975,5103.286133,5186.000977,6321.469727,null,43,"potential bp",null,null,985,9.977329346594148,0.46634816863632556]
[189.08230774082597,8.424543451666667,"C8H15NO2S",1,"Prenyl-L-cysteine",0.2,0,"KEGG_Metacyc_HMDB",-0.22349608261968903,{"v":-14.050962361694204,"d":"-14.1"},null,"0c'1c'2c'5c","Prenyl-L-cysteine",0,"bp",{"$nulls":3},0.09,0.41,5804,"neg608",{"v":1.1186268475842192,"d":"1.12"},{"v":0.7298324835260268,"d":"0.730"},"H","neg",12,4457.269531,2951.787598,2630.444824,5803.822266,3173.645752,2899.051758,4834.651367,3949.22168,2086.071045,4850.025391,4409.564453,1970.866577,0,0,0,6416.62207,7197.24707,8092.276367,7851.033203,8168.863281,7879.401855,null,608,"bp",null,1,2670,0.04695548130663537,0.08800606520090978]
[148.03715658578355,7.802311925,"C5H8O5",18,"2-Dehydro-3-deoxy-L-arabinonate",0.2,"TBR","KEGG_Metacyc",-0.15816440449875585,{"v":-11.445597579679285,"d":"-11.4"},null,"0c'1c'2c'5c","2-Dehydro-3-deoxy-L-arabinonate",0,"bp",null,null,"x-H2O",0.22,0.79,451142,"neg78",{"v":0.9420164795940121,"d":"0.94"},{"v":0.9127357780743631,"d":"0.913"},"H","neg",12,451142.0938,112704.3125,143250.5156,284252.375,182460.4844,95486.96094,328384.5,155526.2656,152097.7188,280535.25,193986.5781,191575.125,1661.567017,502.7245483,2478.33374,306343.0938,253956.7188,288110.5938,387259.5,326821.625,455283.5938,null,78,"bp",null,1,1258,0.004965707639292862,0.936082183310613]
[617.4790624121099,4.726508403333333,"C34H68NO6P",1,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphate",0.2,0,"Lipidmaps_HMDB",1.0241848780534593,{"v":-10.017788106178783,"d":"-10.0"},null,"0c'1c'2c'5c","[GP (18:0/18:2)] 1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate",-83.02583460000005,"fragment?",{"$nulls":4},0.27,5998,"neg341",{"v":1.1275282689014299,"d":"1.13"},{"v":0.6046492221011299,"d":"0.605"},"H","neg",14,5407.778809,4181.98291,3122.089355,4273.98584,3282.410156,2861.105469,4080.284424,3214.058594,2731.292725,5997.712402,3571.209229,4764.049805,0,0,0,2443.094727,1817.836304,0,0,0,0,null,341,"fragment?",null,null,2275,0.10501810513613095,0.9134937557112397]
[230.01904696585936,15.454255563333334,"C5H11O8P",16,"D-Ribose 5-phosphate",0.2,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",-0.49141177122271945,{"v":-9.823138179827483,"d":"-9.8"},null,"0c'1c'2c'5c","CysteineMercaptoethanol disulfide",33.0009402,"potential bp",{"$nulls":3},0.05,0.43,119801,"neg79",{"v":1.1724222775525164,"d":"1.17"},{"v":0.5424866346080841,"d":"0.542"},"H","neg",12,83058.09375,46510.75391,40253.77344,83546.20313,71933.57813,49153.63672,119801.0625,76645.96094,50126.26953,61563.96484,68590.72656,68949.13281,0,0,0,47964.0625,48524.95313,48709.56641,52945.25391,46512.40234,47278.59766,null,79,"potential bp",null,null,1266,0.17262857017639077,0.9370873877538249]
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[687.4838710527173,5.889409298333334,"C37H70NO8P",9,"[PE (16:1/16:1)] 1,2-di-(9Z-hexadecenoyl)-sn-glycero-3-phosphoethanolamine",0.2,0,"KEGG_Lipidmaps_HMDB",-0.04210601641185191,{"v":-1.8777893684170122,"d":"-1.9"},null,"0c'1c'2c'5c","[PE (16:1/16:1)] 1,2-di-(9Z-hexadecenoyl)-sn-glycero-3-phosphoethanolamine",0,"bp",{"$nulls":3},0.45,0.79,13237,"neg516",{"v":0.6825104880924585,"d":"0.68"},{"v":0.5790470210490932,"d":"0.579"},"H","neg",12,1533.257935,9796.12793,12886.42969,2819.313232,10267.96094,13237.02441,2079.991699,9286.615234,10367.16504,1426.557861,10095.45996,5005.530273,0,0,0,6690.580566,3935.563477,3547.458008,2825.047363,2266.779541,2429.613525,null,516,"bp",null,1,2558,0.12291968676532004,0.12387119716266926]
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[161.10513510431818,19.068631566666667,"C7H15NO3",2,"L-Carnitine",0.2,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",-0.3407442611879136,{"v":-0.3207968287157959,"d":"-0.3"},null,"0c'1c'2c'5c","L-Carnitine",0,"bp",{"$nulls":3},0.24,0.87,160118,"pos317",{"v":0.5604240558580346,"d":"0.56"},{"v":0.2828407579233859,"d":"0.283"},"H","pos",12,124764.8438,97265.36719,58184.10547,160117.8438,60954.01953,78281.46875,105216.9297,56007.44531,26026.77148,103303.1953,38447.35938,15288.28906,971.1825562,0,0,122287.9688,82333.78906,82170.51563,75363.34375,72330.17969,66956.67969,null,317,"bp",null,1,"pos2873",0.5266531228061679,0.10813742241792677]
[471.1495811607083,10.075672065,"C20H21N7O7",1,"10-Formyldihydrofolate",0.2,0,"KEGG_Metacyc_HMDB",-1.41958832069064,{"v":0,"d":"0.0"},null,"0c'1c'2c'5c","10-Formyldihydrofolate",0,"bp",{"$nulls":3},0.18,0.4,10065,"neg567",{"v":0.806092306771426,"d":"0.81"},{"v":0.3407556030926304,"d":"0.341"},"H","neg",12,6180.293945,6845.78125,6124.069336,5631.781738,8580.895508,8557.94043,4474.31543,10064.70117,6629.933594,3453.028809,6913.45166,5070.303711,0,0,0,4633.470703,4204.917969,4690.587891,5868.402344,3639.388428,3835.560303,null,567,"bp",null,1,2619,0.4849952010570154,0.44870937541794836]
[475.29930105379833,7.572403293333333,"C21H41N5O7",1,"Netilmicin",0.2,0,"KEGG",-2.732893857615163,{"v":0,"d":"0.0"},{"$nulls":3},44.0263142,"potential bp","C2H4O",null,null,0.24,1.15,10685,"pos837",{"v":0.31159668504924287,"d":"0.31"},{"v":0.42149434376742057,"d":"0.421"},"H","posneg",7,3495.736084,0,10684.5332,5392.030273,2288.378418,0,5041.127441,3308.298828,0,4418.524902,0,0,1368.157837,0,4301.761719,6630.508301,7278.632324,6663.265625,4007.837158,7238.462891,4455.38916,null,837,"potential bp",null,null,"pos3818",0.29261317714424406,1]
[244.0697069567028,9.230103403333334,"C9H12N2O6",2,"Uridine",0.2,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",0.6840537622965795,{"v":0.00112029613579663,"d":"0.0"},-1.0777371118241512,"0c'1c'2c'5c","Uridine",0,"bp",{"$nulls":3},0.15,0.58,14857,"neg779",{"v":1.2289821328993513,"d":"1.23"},{"v":0.639054690364233,"d":"0.639"},"H","neg",12,6850.973145,6296.689941,8685.137695,6682.933105,8049.53418,6838.736328,5021.395508,5977.521484,7412.275879,5030.161621,6944.79541,14857.16504,300.4970703,681.2288818,0,5022.92627,6948.181152,6408.037598,8150.866211,7396.789551,6803.374023,null,779,"bp",null,null,3743,0.09675058448810811,0.2063328935490591]
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[141.01917739013427,19.763537033333332,"C2H8NO4P",2,"Ethanolamine phosphate",0.2,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",0.5487918185882275,{"v":0.3225230118443285,"d":"0.3"},null,"0c'1c'2c'5c","Ethanolamine phosphate",0,"bp",{"$nulls":3},{"v":0.1,"d":"0.10"},0.45,14059,"neg791",{"v":0.6258864977899945,"d":"0.63"},{"v":0.16062700941670305,"d":"0.161"},"H","neg",12,8375.462891,12198.51563,14058.82031,5945.300781,11218.43359,13470.4707,7865.656738,10039.55957,12221.97852,4459.598633,6442.009766,10774.59277,0,0,0,6692.311035,5380.098145,6640.151367,6660.530273,7358.393555,6609.854004,null,791,"bp",null,null,3761,0.9907772103287598,0.7768261686374185]
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[166.00560289197338,22.700973783333332,"C8H14NO9S2",1,"Glucocapparin",0.2,0,"KEGG",0.6198105540643234,{"v":45.88862234798298,"d":"45.9"},null,null,"Glucocapparin",0,"bp",{"$nulls":3},{"v":0.5,"d":"0.50"},0.87,99528,"pos311",{"v":0.6515966475031522,"d":"0.65"},{"v":0.3974773965411458,"d":"0.397"},"Double-charge","posneg",11,86751.96094,89616.60156,91908.64844,71424.46094,82493.125,99528.3125,85596.625,81706.76563,91252.34375,0,90265.67969,84542.85156,161197.5313,173534.2969,162445.4688,77925.96094,86687.96875,91917.35938,0,88739.75,92930.1875,null,311,"bp",null,1,"pos2865",0.3789817334237307,0.009854257425742575]
[143.05841851106626,14.352605133333332,"C6H9NO3",1,"Vinylacetylglycine",0.2,0,"HMDB",1.247820785008518,{"v":47.55293706087657,"d":"47.6"},null,"0c'1c'2c'5c","L-Methionine",-5.992734400000018,"fragment?",{"$nulls":3},0.05,0.34,7346,"pos40",{"v":0.9722216948167607,"d":"0.97"},{"v":0.8023241097745915,"d":"0.802"},"H","pos",12,6384.911621,5211.400391,4888.738281,5262.004883,7346.34082,3628.389404,6715.725586,6392.400391,4236.376465,4683.116699,5527.422852,5816.583984,876.7432251,0,606.8260498,5607.978516,6326.953125,6105.813965,6204.561035,6498.840332,5869.440918,null,40,"fragment?",null,null,"pos1109",0.02409898349366127,0.6961053728797498]
[308.08199066420843,24.1635463,"C17H13N4Cl",1,"Alprazolam",0.2,0,"KEGG",-2.854218327301247,{"v":50.84330051058604,"d":"50.8"},null,"0c'1c'2c'5c",null,1.9957840999999803,"halogen (F) exchange (hydroxy)","xS34",null,null,0.04,0.06,89842,"neg24",{"v":0.959055583871336,"d":"0.96"},{"v":0.4243748085470146,"d":"0.424"},"H","neg",12,82760.45313,89842.39844,80349.07031,82962.52344,82479.85156,87861.3125,79098.53125,83590.61719,83391.51563,75813.44531,82077.32813,84704.17969,0,0,0,84103.375,78691.47656,82896.5,85938.30469,84575.39844,87593.9375,null,24,"halogen (F) exchange (hydroxy)",null,null,712,0.26361270229059275,0.735397158011918]
[86.0367684575295,14.845811066666666,"C4H6O2",7,"Diacetyl",0.2,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",-0.1341574019886368,{"v":51.27108878454941,"d":"51.3"},-0.1341574019886368,"0c'1c'2c'5c","Diacetyl",0,"bp",{"$nulls":3},0.48,0.48,23374,"neg435",{"v":1.67470468710984,"d":"1.67"},{"v":0.00586705541585522,"d":"0.006"},"H","negnegneg",12,10657.79004,13495.36035,12816.4541,18445.53711,22734.57031,14135.52148,21560.75781,23374.4043,14253.64941,21852.81445,21752.11328,18308.24219,0,0,0,17414.29883,21000.00586,10611.4248,8963.641602,4857.29248,20362.5332,null,435,"bp",null,1,2444,11.029553030241749,1]
[307.0895754602339,24.164805666666666,"C11H17NO9",1,"4-oxo-N-acetylneuraminate",0.2,0,"Metacyc",-2.4570612483920082,{"v":52.23841342408436,"d":"52.2"},null,"0c'1c'2c'5c",null,1.0033683999999994,"bp|C13 isotope #1","xC13",null,null,0.04,0.07,216581,"neg24",{"v":0.9688018556049479,"d":"0.97"},{"v":0.523963285273856,"d":"0.524"},"H","neg",12,190688.7813,215486.8594,216580.75,194201.8438,205699.2031,214251.2969,201261.9844,196767.5313,211222.375,200007.0469,202153.9844,201166.5156,0,0,0,200094.5469,206231.0156,203682.5,214127.0156,222660.4375,213624.1406,null,24,"bp|C13 isotope #1",null,null,710,0.19455763043013394,0.7623595090340135]
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[499.18296588846613,24.65211103333333,"C26H29NO9",1,"13-Deoxycarminomycin",0.2,0,"KEGG",-2.5323544569498844,{"v":75.66131358127056,"d":"75.7"},null,"0c'1c'2c'5c","HEPES",261.0840856,"potential bp|C13 isotope #1","xC13",null,null,0.08,0.44,45523,"pos16",{"v":1.506157115864595,"d":"1.51"},{"v":0.18737855227960146,"d":"0.187"},"H","pos",12,27912.5293,24809.97852,15101.15332,31792.7168,37756.41797,14152.59473,37867.83594,37462.15234,20943.26563,45522.60938,26587.82813,30042.65234,0,0,0,30997.99414,30389.42188,31422.68359,33070.54297,37306.81641,30714.03516,null,16,"potential bp|C13 isotope #1",null,null,"pos452",0.8947327302695428,0.18643366724274915]
[282.0627028734973,24.213000066666666,"C29H24O12",1,"Theaflavin",0.2,0,"HMDB",-2.4183444531142317,{"v":77.28492964582406,"d":"77.3"},null,"0c'1c'2c'5c","Theaflavin",0,"bp",null,-25.1,"xC13",0.04,0.04,687025,"pos146",{"v":0.974615922303334,"d":"0.97"},{"v":0.43313132879177907,"d":"0.433"},"Double-charge","pos",12,642527.375,651150.5,687024.875,627269.4375,624152.8125,664871.875,653628.4375,653968.3125,652837.75,655943.3125,658178.5,616302.625,2304.488281,0,0,656520.1875,654246.625,664561.5,713428.625,708035.4375,649327.8125,null,146,"bp",null,1,"pos2041",0.252614331954654,0.718621343218637]
[164.04732617399463,16.495427675,"C9H8O3",13,"Phenylpyruvate",0.2,"TBR","KEGG_Metacyc_HMDB",-0.08428054226574544,{"v":197.21491306306305,"d":"197.2"},null,"0c'1c'2c'5c","Orthophosphate",66.07037078,"potential bp","x-NH3",null,null,0.11,0.23,38952,"pos121",{"v":1.2614966757846477,"d":"1.26"},{"v":0.18005294692995133,"d":"0.180"},"H","pos",12,33717.69531,26841.14844,21196.31836,31383.05273,38101.28906,25347.57031,38951.74609,38483.92969,28274.74023,36468.22656,32586.74023,34078.89844,0,0,0,37923.22656,33811.50781,41902.53125,45057.77344,36792.54688,44079.58594,null,121,"potential bp",null,null,"pos1820",1.1767302833305917,0.08178245095404461]
[358.1971331943116,4.381210303333333,"C14H26N6O5",1,"Pro-Ser-Arg",0.10000000149011612,0,"Peptides",1.8514818640753916,{"v":-1043.3640057985635,"d":"-1043.4"},null,"0c'1c'2c'5c","[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",-244.32999279999996,"fragment?|C13 isotope #1","xC13",{"$nulls":3},0.26,6539,"pos206",{"v":1.0472394460909955,"d":"1.05"},{"v":0.7963993651941905,"d":"0.796"},"H","posposneg",18,3719.408447,4413.033691,6117.976563,4680.661133,5987.373047,5787.121582,5150.261719,6539.497559,4688.680176,4465.976563,5646.843262,4810.780762,782.2296753,780.2435303,1013.638367,4879.99707,4339.744629,3396.607422,2000.56189,1526.750488,1543.441772,null,206,"fragment?|C13 isotope #1",null,null,"pos2406",0.026610142119163044,1]
[220.11704302744494,28.691981333333334,"C7H17N4O4",1,"1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol",0.10000000149011612,0,"KEGG_Metacyc",-0.531410344125149,{"v":-574.7047469532034,"d":"-574.7"},null,"0c'1c'2c'5c","L-Arginine",46.00549989999999,"formic acid","xFA",null,null,0.11,0.4,34701,"neg95",{"v":1.3533231132205763,"d":"1.35"},{"v":0.27258860724231404,"d":"0.273"},"H","neg",12,28271.34766,16821.07031,13537.96582,21611.44727,24458.98438,12321.0293,34701.36328,26907.58008,19655.70508,22903.42969,24458.97266,31983.45117,0,0,0,17646.40625,23472.86133,22291.07227,21403.64258,21288.22266,24657.32031,null,95,"formic acid",null,null,1403,0.5716660967200431,1]
[334.0666048908628,5.270018886666667,"C9H19O11P",4,"sn-glycero-3-Phospho-1-inositol",0.10000000149011612,0,"KEGG_Metacyc_HMDB",0.3139819932924618,{"v":-326.70213934509695,"d":"-326.7"},null,"1c'2c'5c",null,1.0034941999999774,"bp|C13 isotope #1","xC13",null,null,0.08,0.32,31606,"neg108",{"v":19.287380856666665,"d":"19.29"},{"v":0.002353723477655287,"d":"0.002"},"H","neg",9,0,0,0,26038.83594,31606.24023,16003.68848,20779.47852,28374.53711,15453.13477,20715.39648,17521.39453,19625.35156,0,0,0,15596.3457,16048.21484,15662.08105,14861.78027,16226.19727,18647.35156,null,108,"bp|C13 isotope #1",null,null,1515,141.11977763328787,0.016217211918208935]
[654.3279623724004,5.04802934,"C35H42N8O5",1,"Arg-Phe-Phe-Trp",0.10000000149011612,0,"Peptides",0.21758579529684127,{"v":-316.0039212450378,"d":"-316.0"},null,"0c'1c",null,18.03015210000001,"2M+NH3|C13 isotope #1","xC13",null,null,0.18,1.17,22866,"pos259",{"v":0.9169234455979951,"d":"0.92"},{"v":0.9258724912151147,"d":"0.926"},"H","pos",12,20305.22852,3406.908203,4997.174805,18943.31641,4127.558105,5474.493652,22866.17578,4076.117432,2992.962402,20498.61719,4625.447754,1200.175903,2072.800537,1138.001709,1460.281616,18300.75977,19406.71094,14016.79102,13792.13281,18764.08398,13035.42969,null,259,"2M+NH3|C13 isotope #1",null,null,"pos2638",0.003273412763107734,1]
[420.22434037963416,5.11390238,"C18H28N8O4",1,"Lys-His-His",0.10000000149011612,0,"Peptides",2.356793286929006,{"v":-310.64530449640694,"d":"-310.6"},null,"0c'2c","Lys-His-His",0,"bp","xMSnoise",null,null,0.21,0.42,5749,"pos931",{"v":0.7657130248116012,"d":"0.77"},{"v":0.2274118110149024,"d":"0.227"},"H","posneg",12,4920.863281,3494.884766,3209.043945,3421.880371,2563.94458,5748.970215,4474.474609,4921.039063,3430.908203,3549.598145,2763.109619,2588.546875,2845.031982,2572.253662,2340.771484,5502.585449,8022.815918,6333.70459,6252.64502,5898.539063,4122.742188,null,931,"bp",null,1,"pos3931",0.747208871835242,1]
[527.3166757625135,5.4508281216666665,"C22H41N9O6",1,"Arg-Lys-Gln-Pro",0.10000000149011612,0,"Peptides",-2.4733418969593357,{"v":-285.2625606836958,"d":"-285.3"},null,"2c",null,-32.98138370000004,"fragment?|C13 isotope #1","xC13",null,null,0.15,1.73,23986,"neg188",{"v":0.9745001684018079,"d":"0.97"},{"v":0.9829002488409723,"d":"0.983"},"H","neg",7,12756.46484,11857.28516,0,17619.52148,0,0,16303.62598,8675.823242,1954.024414,23986.10352,0,0,0,0,0,25667.40234,22190.38867,28404.94531,31344.33984,30643.30078,34602.38672,null,188,"fragment?|C13 isotope #1",null,null,1845,0.00018052460501216986,1]
[516.2481387227512,5.454204588333334,"C20H36N8O6S",1,"Arg-Met-Asn-Pro",0.10000000149011612,0,"Peptides",0.5592716852436009,{"v":-285.02406097709417,"d":"-285.0"},null,"0c'1c'2c'5c",null,-44.04991570000004,"fragment?","-xC2H6N",null,null,0.27,0.27,21438,"neg188",{"v":1.1700611848268314,"d":"1.17"},{"v":0.39000132808331944,"d":"0.390"},"H","neg",12,12579.39648,16193.15137,21437.90234,15220.4082,12728.76074,10759.22461,13988.58008,11816.33691,11944.46094,21429.82813,17767.08008,19552.39063,0,0,0,42849.07422,39390.06641,56427.98828,75105.4375,73345.60938,73468.80469,null,188,"fragment?",null,null,1842,0.3492764146933904,1]
[199.04692952030544,9.659786026666666,"C12H22N4O7S2",1,"Cys-Cys-Ser-Ser",0.10000000149011612,0,"Peptides",2.183008730019413,{"v":-171.1314696339914,"d":"-171.1"},null,"0c'1c'2c'5c","Cys-Cys-Ser-Ser",0,"bp","xNa+",null,null,0.12,0.61,24734,"pos642",{"v":1.297132755423763,"d":"1.30"},{"v":0.5856938476162961,"d":"0.586"},"Double-charge","posneg",12,9052.84668,13662.99512,13913.09766,11265.88281,15762.91504,21185.43164,13229.19336,19618.80273,24128.13281,17131.73242,24733.66016,5647.20459,0,0,0,17860.35547,20110.70508,24883.25,22011.73828,23747.92188,22832.55469,null,642,"bp",null,1,"pos3531",0.13185410060048697,0.7804985799936889]
[278.0672661265548,7.395634193333334,"C9H15N2O6P",1,"Pyrimidine 5'-deoxynucleotide",0.10000000149011612,0,"KEGG",1.7482366027891594,{"v":-158.57729143403458,"d":"-158.6"},null,"0c'1c'2c'5c","Acanthoside D",-93.06602610000004,"fragment?","xCl",null,null,0.35,0.55,58080,"neg54",{"v":0.4840803080018128,"d":"0.48"},{"v":0.23574222960171587,"d":"0.236"},"H","neg",12,20718.38867,24247.22266,52661.91797,18759.83789,52558.66406,47178.10547,58080.25391,41899.58984,45029.58203,9197.632813,12460.75781,25601.17383,816.7866821,0,0,37946.11328,84554.71094,117236.6328,121573.7031,130750.5625,97648.02344,null,54,"fragment?",null,null,1091,0.7377060183989673,1]
[467.18376302245156,4.459538801666667,"C20H29N5O6S",2,"Ala-Phe-Cys-Gln",0.10000000149011612,0,"Peptides",-0.18617411221830674,{"v":-124.23843461711093,"d":"-124.2"},null,"0c'1c'2c'5c","Met-Trp-Asp",17.026619400000016,"2M+NH3","xNH3",-4.8,"xC13",0.36,0.63,73131,"pos150",{"v":1.2872634404875707,"d":"1.29"},{"v":0.6312953975274986,"d":"0.631"},"H","pos",12,50578.48047,24854.21875,23147.66016,59937.75,30487.89844,18622.14844,51703.66016,30223.48438,13260.40332,73131.3125,24601.75781,29165.82227,6942.307129,5407.702148,5298.866211,139674.6719,80604.32813,76808.55469,48153.76563,87188.95313,71511.14063,null,150,"2M+NH3",null,1,"pos2068",0.09336797773088222,1]
[568.3360573586683,9.48206934,"C30H44N6O5",1,"Lys-Lys-Phe-Phe",0.10000000149011612,0,"Peptides",-2.2216403573140955,{"v":-121.47064366437125,"d":"-121.5"},null,"0c'1c'2c'5c","[PC (22:6)] 1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine",1.0035232999999835,"bp|C13 isotope #1","xC13",null,null,0.36,0.49,10437,"pos484",{"v":1.0302716912761798,"d":"1.03"},{"v":0.9297954577788258,"d":"0.930"},"H","posneg",12,10437.17188,8961.02832,3335.48999,10038.01855,10411.61328,4341.038574,6677.068359,8416.96875,3226.53418,9600.441406,7692.511719,6128.924316,0,0,0,6250.183594,9911.075195,16160.4248,17496.00391,18840.26563,19025.66211,null,484,"bp|C13 isotope #1",null,null,"pos3239",0.003083464825487746,1]
[520.3361818401658,9.734569408333334,"C26H44N6O5",1,"Lys-Lys-Phe-Val",0.10000000149011612,0,"Peptides",-2.1873497482033235,{"v":-115.72602874476225,"d":"-115.7"},null,"0c'1c'2c'5c","Hypoxanthine",384.29749159999994,"522.35-H2","xC13",null,null,0.31,0.31,24246,"pos13",{"v":1.0471891030119456,"d":"1.05"},{"v":0.8168316626322907,"d":"0.817"},"H","pos",12,18271.84375,19004.32227,16222.78223,17751.41602,23210.2832,20246.9082,14496.68164,18062.25391,17499.41602,18377.04883,13400.73242,24245.73438,0,0,0,12718.08789,17041.70703,20962.68359,28046.08008,27803.72266,30759.49219,null,13,"522.35-H2",null,null,"pos364",0.02244666255666232,1]
[213.98845199260433,6.296156423333333,"C4H7O8P",4,"2-Oxo-3-hydroxy-4-phosphobutanoate",0.10000000149011612,"TBR","KEGG_Metacyc_HMDB",2.7664771638497503,{"v":-113.79444961671625,"d":"-113.8"},null,"0c'1c'2c'5c",null,15.974073099999998,"salt (Na<>K)","xSalt (Na<>K)",null,null,0.17,0.32,5447,"neg121",{"v":1.2147349119591817,"d":"1.21"},{"v":0.469786196863769,"d":"0.470"},"H","neg",12,2712.285156,3071.611084,4247.127441,2845.708252,3440.396973,3499.116455,2823.825439,3596.197998,3903.155273,2867.880615,3870.631104,5446.522949,0,0,0,2793.383545,4006.737549,4177.21582,4241.256348,4267.31543,3081.497559,null,121,"salt (Na<>K)",null,null,1596,0.22086168595755712,1]
[566.3404017269663,9.836863765,"C23H42N12O5",1,"Arg-Val-Arg-His",0.10000000149011612,0,"Peptides",0.5151091786719987,{"v":-113.48267600003709,"d":"-113.5"},null,"0c'1c'2c'5c",null,25.003605300000004,"potential bp","xC13",null,null,0.29,0.29,3461,"neg578",{"v":0.9512392084387722,"d":"0.95"},{"v":0.7331491152843715,"d":"0.733"},"H","neg",12,2200.287354,3006.478271,2446.908691,1577.11731,2920.045654,3461.408203,1859.386841,2849.089844,2465.310791,2118.130615,2256.938721,2905.405762,0,0,0,2379.157227,3565.21875,4228.612793,5044.878418,5422.689453,5887.958008,null,578,"potential bp",null,null,2634,0.04456606886982425,1]
[472.1541920669385,10.095700016666665,"C17H24N6O10",1,"Asp-Asp-Ser-His",0.10000000149011612,0,"Peptides",-2.5371582864654068,{"v":-108.00935017217012,"d":"-108.0"},null,"0c'1c'2c'5c","10-Formyldihydrofolate",1.0037553999999886,"bp|C13 isotope #1","xC13",{"$nulls":3},0.29,5013,"pos667",{"v":0.862886791512348,"d":"0.86"},{"v":0.5087001458904288,"d":"0.509"},"H","posneg",18,2968.553223,3595.73877,3242.37915,3021.631836,5012.693359,3628.450928,2346.754639,4307.834473,3349.712891,1717.312134,3329.244141,3415.490723,0,0,0,2156.179688,2382.709717,2196.706543,2462.087646,2203.005371,2051.984375,null,667,"bp|C13 isotope #1",null,null,"pos3568",0.19815658208965536,1]
[258.08575212994873,6.852070391666667,"C10H14N2O6",3,"(1-Ribosylimidazole)-4-acetate",0.10000000149011612,"TBR","KEGG_HMDB",2.1780788622762173,{"v":-99.84430679157137,"d":"-99.8"},null,"0c'1c'2c'5c","1-Pyrroline-4-hydroxy-2-carboxylate",129.04292009999998,"2-mer","x2-mer",-4.1,"xC13xNa+",0.17,0.85,230913,"neg21",{"v":1.067615255219381,"d":"1.07"},{"v":0.9284654739469835,"d":"0.928"},"H","neg",12,71098.92969,41119.67578,215034.5938,59970.66797,84632.11719,161546.7813,118374.8281,106006.8203,230912.6094,75982.85156,47271.5,226126.1563,0,0,0,112932.1797,164437.9375,134951.7813,148425.7813,174298.1094,123460.3828,null,21,"2-mer",null,1,627,0.0030443479574263164,0.5193981708496597]
[518.1319562415518,5.074928526666667,"C20H30N4O6S3",1,"Cys-Met-Cys-Tyr",0.10000000149011612,0,"Peptides",-1.5319594412260873,{"v":-97.0471100716809,"d":"-97.0"},null,"0c'1c'2c'5c",null,-118.16566350000005,"fragment?","x-NH3",null,null,{"v":0.2,"d":"0.20"},0.45,12284,"pos259",{"v":1.270846542709872,"d":"1.27"},{"v":0.4524134505209849,"d":"0.452"},"H","pos",12,8246.277344,4859.077148,5869.093262,12284.06445,6798.522461,5316.144531,9192.537109,5057.704102,5952.766602,7657.694824,5236.604004,11219.3125,3887.694336,4014.4646,3598.537842,6445.046875,9857.789063,8209.44043,11494.67969,10944.28125,10793.13965,"CONTAMINANTDB_0193",259,"fragment?",null,null,"pos2641",0.24291385477968552,1]
[424.15941965021875,5.2822690450000005,"C18H24N4O8",5,"Asp-Gln-Tyr",0.10000000149011612,0,"Peptides",0.022751422136797095,{"v":-89.31258356606482,"d":"-89.3"},null,"1c'2c'5c","Met-Trp-Ser",1.9969166999999857,"halogen (F) exchange (hydroxy)","xCl37",{"v":-4,"d":"-4.0"},"xC13",0.31,0.55,53555,"neg153",{"v":0.7396513505719162,"d":"0.74"},{"v":0.5035635887757492,"d":"0.504"},"H","neg",12,18706.30859,27143.34961,53554.77734,21068.63867,19914.37891,33806.45313,21901.21094,21508.22656,21516.05273,22618.36133,31072.80469,19833.45898,11382.91992,19323.17383,18050.36328,51583.07031,37149.82813,32954.02734,30103.12891,24900.18945,23336.67578,null,153,"halogen (F) exchange (hydroxy)",null,1,1721,0.20400503735966544,1]
[408.1676779012853,5.290146843333333,"C15H28N4O7S",5,"Ala-Met-Thr-Ser",0.10000000149011612,0,"Peptides",-0.4706365069379641,{"v":-89.03066958532625,"d":"-89.0"},-2.06311515289048,"1c'2c'5c",null,21.981773499999974,"2M+Na","xNa+",1.2,"xACNxC13",0.04,0.32,280334,"pos140",{"v":1.221878477207212,"d":"1.22"},{"v":0.35141901930920594,"d":"0.351"},"H","pospos",12,151858.0469,189155,280334.4688,199689.5938,159541.7656,228335.9688,162931.0938,168582.3906,188167.1563,261731.6406,245372.4844,252107.0313,154756.9688,156443,132480.2813,449322.6563,437555.25,450390.6563,468262.6563,442251.375,411280.9688,null,140,"2M+Na",null,1,"pos1969",0.47605411846917606,1]
[425.16286223701206,5.291881743333334,"C19H27N3O6S",1,"Glu-Met-Phe",0.10000000149011612,0,"Peptides",1.8868972999356786,{"v":-88.96869743164447,"d":"-89.0"},null,"1c'2c'5c","Met-Trp-Ser",3.0003598000000125,"halogen (F) exchange (hydroxy)|C13 isotope #1","xC13",null,null,0.31,0.5,8564,"neg153",{"v":0.834010397063996,"d":"0.83"},{"v":0.6353223581047769,"d":"0.635"},"H","neg",12,2875.225098,5534.561523,8564.141602,3927.152832,4834.570801,5704.348633,4508.89502,4058.53833,3994.468262,3993.20166,5925.939941,4237.291016,2360.652588,3344.408936,3211.636963,9556.803711,5940.208984,4862.470215,6741.148438,4913.888672,4443.467285,null,153,"halogen (F) exchange (hydroxy)|C13 isotope #1",null,null,1723,0.09576750135303051,1]
[449.1938815172392,5.299293315,"C17H31N5O7S",9,"Ala-Met-Thr-Gln",0.10000000149011612,0,"Peptides",-1.1987742830029744,{"v":-88.7044065233064,"d":"-88.7"},null,"0c'1c'2c'5c","Ala-Met-Thr-Gln",0,"bp","xACN",null,null,0.24,0.3,14236,"pos785",{"v":1.5504073285558149,"d":"1.55"},{"v":0.16608359876771392,"d":"0.166"},"H","posneg",12,7479.323242,5925.875,7404.822266,6630.817871,5529.089355,7024.358887,5647.67627,5355.913574,6131.245117,10033.89258,7994.362793,14235.75293,1099.736938,1179.481812,0,10624.69531,9502.561523,7613.094238,6493.135254,6717.225098,5745.091309,null,785,"bp",null,1,"pos3751",1.3378327897155704,1]
[879.5835555171287,4.446017596666667,"C52H82NO8P",4,"PC(22:5(4Z,7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",0.10000000149011612,0,"KEGG_HMDB",6.520756226249016,{"v":-68.69029051128834,"d":"-68.7"},null,"0c'1c'2c'5c","[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",277.0515385,"potential bp","xNH3",-15.1,"xC13",0.46,0.54,15396,"pos206",{"v":1.0854238138821046,"d":"1.09"},{"v":0.811923954694442,"d":"0.812"},"H","pos",12,6140.574707,7019.252441,15396.42285,6611.285645,9840.05957,13438.55859,6507.062012,9941.477539,10007.51465,10632.38867,8885.504883,11477.74023,0,0,0,6814.369629,4964.001953,4664.536133,2402.121826,3127.867188,2012.925293,null,206,"potential bp",null,1,"pos2370",0.023739838972927942,1]
[909.5437327044432,4.291338913333333,"C55H74MgN4O6",1,"bacteriochlorophyll a",0.10000000149011612,0,"KEGG_Metacyc",5.643210119339808,{"v":-63.119253486383165,"d":"-63.1"},null,"0c'1c'2c'5c","[GL (8:0/8:0)] 1-(8-[3]-ladderane-octanoyl-2-(8-[3]-ladderane-octanyl)-sn-glycerol",259.00994660000003,"911.56-H2","xC13",null,null,{"v":0.3,"d":"0.30"},0.34,9394,"pos303",{"v":0.7232044517601022,"d":"0.72"},{"v":0.1520218156409838,"d":"0.152"},"H","posneg",12,7975.502441,6610.085938,5225.86084,9394.010742,7273.946777,4613.309082,6681.228516,6405.200195,4047.667725,5963.092773,4636.805176,3727.830322,0,0,0,4736.909668,4416.52002,4055.161377,3127.500977,2577.747314,2136.845947,null,303,"911.56-H2",null,null,"pos2835",1.059443126731549,1]
[475.2056868966663,6.229169463333333,"C22H29N5O7",3,"Asp-Trp-Val-Gly",0.10000000149011612,0,"Peptides",-2.1319217355053586,{"v":-60.53504498252696,"d":"-60.5"},null,"0c'1c'2c'5c","Asp-Trp-Val-Gly",0,"bp","xC13",null,null,0.61,0.61,5149,"neg571",{"v":1.5229501337750682,"d":"1.52"},{"v":0.09023897721140446,"d":"0.090"},"H","neg",12,2559.093994,3230.86084,2346.523926,2907.507324,2164.44458,2844.877686,1923.069824,2503.007813,2881.983398,5148.558105,3689.530518,3553.362793,0,0,0,9761.40918,3563.537354,4233.829102,3331.181885,3356.220459,2337.331299,null,571,"bp",null,1,2625,2.0215966714605966,1]
[161.06886070410647,7.458475946666667,"C6H11NO4",10,"L-2-Aminoadipate",0.10000000149011612,"TBR","KEGG_Metacyc_HMDB",0.31479777286480365,{"v":-57.18440903176426,"d":"-57.2"},null,"0c'1c'2c'5c","L-1-Pyrroline-3-hydroxy-5-carboxylate",32.026143399999995,"methanol","xCH4O",null,null,0.13,0.63,13548,"neg14",{"v":1.09453026740289,"d":"1.09"},{"v":0.8414187173862141,"d":"0.841"},"H","neg",12,6217.702637,5978.32373,9431.801758,6300.620117,5856.987305,10829.77832,7002.630859,7276.425781,12391.22559,4154.677734,5969.370117,13548.26465,0,0,0,5775.190918,7706.09668,8096.67627,7343.507324,8457.272461,6840.574707,null,14,"methanol",null,null,492,0.016268715673232348,1]
[147.03529445026254,9.465352828333332,"C5H9NO2S",1,"Thiomorpholine 3-carboxylate",0.10000000149011612,0,"KEGG_Metacyc",-0.7178524703450927,{"v":-54.48292173597927,"d":"-54.5"},null,"0c'1c'2c'5c","a Cysteine adduct",-43.989952999999986,"CO2","x-CO2",null,null,0.08,0.53,24386,"neg52",{"v":0.8803035274752452,"d":"0.88"},{"v":0.7561857520439111,"d":"0.756"},"H","neg",12,21028.46875,16509.69141,7359.498047,17495.35547,24386.25195,7134.072266,22030.24414,19963.98242,8510.386719,16948.95898,16552.22852,6022.379395,0,0,0,14847.90234,16817.23828,15372.03516,17129.10938,16452.63086,13749.28711,null,52,"CO2",null,null,1077,0.036926512763679996,1]
[467.3143910436248,3.9994351850000003,"C28H41N3O3",1,"Oxethazaine",0.10000000149011612,0,"KEGG",-0.8537209568424386,{"v":-50.021183553697206,"d":"-50.0"},null,"0c'1c'2c'5c","Cholesterolsulfate",1.003332499999999,"bp|C13 isotope #1","xC13",null,null,0.46,0.46,31191,"neg193",{"v":1.1830601519053563,"d":"1.18"},{"v":0.5310524795524019,"d":"0.531"},"H","negneg",12,18490.66992,23362.07813,16288.5,18894.50195,17961.33203,16240.88477,15855.99219,14777.57031,13184.74121,21997.18359,15596.74414,31190.66602,0,0,0,14237.83008,13498.68359,10752.07617,7101.383301,5671.920898,3975.636963,null,193,"bp|C13 isotope #1",null,null,1853,0.1688470741444426,1]
[369.075223464139,4.369624075,"C16H14F3N3O2S",1,"Lansoprazole",0.10000000149011612,0,"HMDB",-1.8330536188184998,{"v":-36.41257126509588,"d":"-36.4"},null,"0c'1c'2c'5c","[PI (18:0/18:0)] 1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)",-493.4826212,"fragment?|C13 isotope #1","xC13",null,null,0.23,0.23,6373,"neg64",{"v":1.2415809632164168,"d":"1.24"},{"v":0.1472139251634777,"d":"0.147"},"H","neg",12,4786.450195,5377.316895,3686.36084,6275.226074,4425.168457,5107.510742,6084.740234,5084.725098,4978.366699,5638.853516,5183.890625,6373.311035,0,0,0,5099.226074,4532.396973,3750.483398,3761.38623,2839.369141,2924.127441,null,64,"fragment?|C13 isotope #1",null,null,1166,1.1343041872894701,1]
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[85.0890833049776,14.028794408333333,"C5H11N",1,"Piperidine",0.10000000149011612,0,"KEGG_Metacyc",-0.7838253149625491,{"v":-13.693051120739229,"d":"-13.7"},null,"0c'1c'2c'5c","L-Leucine",-46.005573199999986,"formic acid","x-FA",-0.3,"xC13",{"v":0.1,"d":"0.10"},0.21,2886848,"pos9",{"v":0.8206854345820703,"d":"0.82"},{"v":0.2923946108446418,"d":"0.292"},"H","pospos",12,2192587.25,1923180.25,2886848.25,1845845.125,2265144,1873834.375,2412860.25,2189476.25,2615625,1740341,1750388,2256215.75,0,0,0,1692980.125,1893528.625,2073209.375,2156568.5,2144662.25,2261112.25,null,9,"formic acid",null,1,"pos286",0.5241745616980789,1]
[102.06806482373074,5.507487728333333,"C5H10O2",5,"Pentanoate",0.10000000149011612,0,"KEGG_Metacyc_Lipidmaps_HMDB",-0.1486877130642292,{"v":-13.372458690080691,"d":"-13.4"},null,"0c'1c'2c'5c","(S)-3-Methyl-2-oxopentanoic acid",-27.99492749999999,"carbon monoxide","-xCO",null,null,0.07,0.32,5862,"neg15",{"v":1.3683109150510864,"d":"1.37"},{"v":0.07691900529064645,"d":"0.077"},"H","neg",12,4384.349609,4366.893555,2930.239258,4083.897949,5476.118652,2819.066162,3968.966797,4868.749023,3678.010254,5057.253906,5065.129883,5861.516113,436.730896,0,0,4953.889648,5339.01709,5584.833984,5909.235352,5717.722168,5107.491211,null,15,"carbon monoxide",null,null,521,2.2602334150194348,1]
[221.05616882823543,14.055138878333334,"C6H12N3O4P",1,"L-Histidinol phosphate",0.10000000149011612,"TBR","KEGG_Metacyc",-1.724317648539981,{"v":-12.741071598028807,"d":"-12.7"},null,"0c'1c'2c'5c","Phosphonate",139.07407695,"potential bp|C13 isotope #1","xCl37",null,null,0.12,0.61,18931,"neg36",{"v":1.052595922694523,"d":"1.05"},{"v":0.8833006126697344,"d":"0.883"},"H","neg",12,15584.44238,11183.40527,4465.887207,11769.25391,16441.5332,3661.697021,18931.11523,13675.34766,6755.708984,11628.99512,11979.29688,9268.209961,0,0,0,11188.66406,11512.00195,12575.99121,14510.31445,11891.81055,10224.95215,null,36,"potential bp|C13 isotope #1",null,null,914,0.008943629652325908,1]
[101.04767141169333,14.508566768333333,"C4H7NO2",5,"L-Azetidine 2-carboxylic acid",0.10000000149011612,0,"KEGG_Metacyc",-0.08499261765072816,{"v":-11.893477530790227,"d":"-11.9"},null,"0c'1c'2c'5c","L-Methionine",-48.003460000000004,"fragment?","-xC4H7NO2",null,null,0.21,0.21,18544,"pos40",{"v":1.073196957126119,"d":"1.07"},{"v":0.5159790163417,"d":"0.516"},"H","pos",12,16741.88086,16482.80469,12891.13965,16355.53711,11720.47266,11815.66406,12808.33789,14041.89844,18544.07813,14632.90625,17012.99609,17845.46094,2990.243408,3594.048828,3425.490479,16379.17871,19559.33203,18350.17383,13039.69824,12254.01367,12310.14453,"CONTAMINANTDB_0020",40,"fragment?",null,null,"pos1092",0.1708013565596064,0.014001928436433707]
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[387.15868977183436,25.788788933333333,"C15H25N5O5S",1,"Met-Thr-His",0.10000000149011612,0,"Peptides",2.7114845333879125,{"v":-8.562880747457875,"d":"-8.6"},null,"2c'5c","Eflornithine",205.0721466,"potential bp|C13 isotope #1","xC13",null,null,0.31,1.24,36876,"neg44",{"v":16.492033856666666,"d":"16.49"},{"v":0.0033025372435383153,"d":"0.003"},"H","neg",9,0,0,0,4960.927734,25013.69922,1029.04895,22897.95117,36876.22656,5293.953613,17514.54688,17367.86133,14593.69336,0,0,0,2771.341309,4907.449707,4804.087891,6000.342773,7671.052734,4875.672852,null,44,"potential bp|C13 isotope #1",null,null,994,100.4327735381379,1]
[73.05274892856932,18.335301466666667,"C3H7NO",6,"Aminoacetone",0.10000000149011612,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",-0.15155388027398836,{"v":-7.910120131389806,"d":"-7.9"},null,"0c'1c'2c'5c","L-Alanine",-15.994892319999991,"oxidation/reduction","x-FA",null,"xC13",0.09,0.34,1071324,"pos4",{"v":0.7832552288723713,"d":"0.78"},{"v":0.3869085583452665,"d":"0.387"},"H","pos",12,1071323.875,694518.75,562596.1875,781983.6875,739169.3125,455421.2188,920559.5625,740699.625,524565.125,697632.3125,589623.5625,536506,12940.04004,13748.03906,13212.78613,581130.6875,650300.4375,664968.875,747812.5,725863.375,674703.1875,"CONTAMINANTDB_0006,  CONTAMINANTDB_0007",4,"oxidation/reduction",null,null,"pos191",0.37022443231972696,1]
[100.01619162579742,6.4984657,"C4H4O3",1,"2-oxobut-3-enanoate",0.10000000149011612,0,"Metacyc",1.5160148310376371,{"v":-7.856888966346185,"d":"-7.9"},null,"0c'1c'2c'5c","Pyruvate",12.000028650000004,"potential bp","x-H2O",null,null,0.05,0.29,32522,"neg7",{"v":0.6556553961973098,"d":"0.66"},{"v":0.1775578343664073,"d":"0.178"},"H","neg",12,32522.39648,25056.07813,17752.25,25723.93359,24926.82813,19626.67578,19134.125,21138.46875,17367.76758,15878.87109,17655.74414,15856.38086,0,0,0,19993.12891,21196.47266,20626.76953,21345.30859,18919.45117,19783.16211,null,7,"potential bp",null,null,302,1.3444838187760562,1]
[177.94313376794696,16.421794411666667,"H4O7P2",1,"Pyrophosphate",0.10000000149011612,"TBR","KEGG_Metacyc_HMDB",-0.5408018998614429,{"v":-7.708776388997257,"d":"-7.7"},null,"0c'1c'2c'5c","Orthophosphate",79.96628377,"potential bp","x-H2O",null,"x-CO2xNa+",{"v":0.2,"d":"0.20"},0.76,51977,"neg26",{"v":1.0201758929882594,"d":"1.02"},{"v":0.9690898366275287,"d":"0.969"},"H","neg",12,48297.16797,19325.81836,10331.80957,27719.78906,30669.5332,8096.334961,51977,31887.88086,17230.01172,28600.97266,17831.68945,33094.94141,0,0,0,26956.63867,23449.20117,20269.26172,23130.08008,17433.10352,15437.06738,null,26,"potential bp",null,null,751,0.000603920301022756,1]
[218.07188120736586,14.147800135,"C15H24N4O11",2,"Asp-Thr-Asp-Ser",0.10000000149011612,0,"Peptides",-0.91159126700177,{"v":-6.023550353187113,"d":"-6.0"},null,"0c'1c'2c'5c","Asp-Thr-Asp-Ser",0,"bp","xMSnoise",null,null,{"v":0.2,"d":"0.20"},0.51,13087,"neg518",{"v":1.145083532694083,"d":"1.15"},{"v":0.6145443268312533,"d":"0.615"},"Double-charge","neg",12,12107.67871,8676.092773,6768.775879,9060.019531,10132.17676,3055.533936,8140.135254,11745.18652,6465.634766,11586.37012,6876.100098,13087.49805,0,0,0,10344.17188,6374.00293,7771.660645,9003.526367,6028.018066,8099.414551,null,518,"bp",null,1,2560,0.0996167375028307,1]
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[500.15440054441586,23.854657666666665,"C23H24N4O9",2,"Isonocardicin A",0.10000000149011612,0,"KEGG_Metacyc",0.14104529233814958,{"v":0,"d":"0.0"},null,"0c'1c'2c'5c","HEPES",262.0555309,"potential bp|C13 isotope #2","xC13II",null,null,{"v":0.1,"d":"0.10"},0.2,26579,"pos0",{"v":1.1963331371162704,"d":"1.20"},{"v":0.16707722268178252,"d":"0.167"},"H","pos",12,22791.25586,19325.98828,17801.66992,20531.55469,21772.45313,14728.40918,20427.35352,22912.39258,19368.81641,20538.81641,24565.42383,26578.74219,0,0,0,23872.26563,20316.62695,23403.11328,27334.83398,26703.07617,25136.38281,null,0,"potential bp|C13 isotope #2",null,null,"pos83",0.9613117999046848,1]
[520.0756845698857,5.913521293333333,"C26H20N2O6S2 ",1,"Bathocuproine disulfonic acid",0.10000000149011612,"medium","Medium",-1.1833459665738855,{"v":0,"d":"0.0"},null,"0c'1c'2c'5c","Bathocuproine disulfonic acid",260.0376334,"2-mer","x2-mer",-14.7,"xC13xNa+xC13xNa+",0.13,0.56,78191,"neg45",{"v":0.9115514774263618,"d":"0.91"},{"v":0.7179729328509832,"d":"0.718"},"H","neg",12,74046.25781,56105.15234,36298.38281,28872.77344,72632.0625,30890.18945,78190.89063,66431.38281,39131.52344,38931.97656,54808.23438,57987.34375,0,0,0,19566.41797,26902.07031,24173,20894.50586,22942.88086,26450.36133,null,45,"2-mer",null,2,1015,0.0522710699894125,1]
[721.2896706962247,29.904774616666668,"C27H47N9O10S2",1,"Trypanothione disulfide",0.10000000149011612,"Trypanocyc_TBR","KEGG_Metacyc",1.2903237125855815,{"v":0,"d":"0.0"},null,"0c'1c'5c",null,480.8594511,"3-mer","x2-mer",null,null,0.15,0.63,9968,"pos138",{"v":0.34820150741755695,"d":"0.35"},{"v":0.13691149817898887,"d":"0.137"},"H","pos",11,9968.260742,6166.530273,3568.871094,5361.442871,2343.704346,1685.231934,5055.075195,1789.322754,0,3369.930908,2304.353027,1186.560913,0,0,0,3063.507324,2820.624756,3851.835693,3130.050537,3197.553711,2494.99707,null,138,"3-mer",null,null,"pos1964",1.586585765250129,1]
[398.1374056736411,32.642065083333335,"C15H23N6O5S",1,"S-Adenosyl-L-methionine",0.10000000149011612,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",0.41612191845026447,{"v":0.15975785005625048,"d":"0.2"},2.1491962694400963,"0c'1c'2c'5c","S-Adenosyl-L-methionine",199.0688927,"2-mer","x2-mer",null,null,0.07,0.58,10365,"pos561",{"v":1.5443553624664272,"d":"1.54"},{"v":0.24683007256546596,"d":"0.247"},"H","posneg",12,8975.4375,5039.455566,2564.783936,6693.915527,4619.951172,3541.0896,10365.06934,6866.034668,4096.609863,8089.133789,8501.271484,9014.507813,0,0,0,4773.456055,5203.418457,5450.439453,4847.37207,4815.84082,5544.876953,null,561,"2-mer",null,null,"pos3391",0.8484616377419198,1]
[98.0367816034136,6.648885770000001,"C5H6O2",1,"[FA (5:2)] 2,4-pentadienoic acid",0.10000000149011612,0,"Lipidmaps",0.01635522798930361,{"v":0.7289570412234662,"d":"0.7"},null,"0c'1c'2c'5c","3-Methyl-2-oxobutanoic acid",-18.010541849999996,"minus h2o","x-H2O",null,"x-H2O",0.22,0.22,7292,"pos750",{"v":0.9957576315213575,"d":"1.00"},{"v":0.9710812091308322,"d":"0.971"},"H","posneg",12,6198.586914,5074.824707,4869.661133,5866.94873,5672.268555,6111.29834,7291.98584,6450.491211,5385.389648,6204.841797,4971.98584,4897.760254,1854.48938,2286.644775,2050.259766,5761.146484,6869.802246,9023.350586,10838.39551,9496.820313,8616.801758,null,750,"minus h2o",null,null,"pos3700",0.0004959306050201636,0.6015012785614122]
[765.5671201511009,7.588371276666667,"C44H80NO7P",16,"[PC (P-16:0/20:4)] 1-(1Z-hexadecenyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine",0.10000000149011612,0,"Lipidmaps_HMDB",-0.15654653026774223,{"v":1.1645618466033414,"d":"1.2"},null,"0c'1c'2c'5c","PC(18:1(11Z)/P-18:1(11Z))",-4.0311285000000225,"767.58-H2","x-H2O",3.7,"xC13",0.23,0.5,92069,"pos18",{"v":1.0401882640536337,"d":"1.04"},{"v":0.907332139057008,"d":"0.907"},"H","pospos",12,61303.97656,51803.67969,55266.28125,39058.70313,49001.5,62015.33594,54303.91797,46327.25781,49708.53516,37391.90625,45680.10938,92068.57813,0,0,0,41363.37109,42353.03906,39507.22266,40811.3125,35434.66406,20035.49219,null,18,"767.58-H2",null,1,"pos477",0.005706881327615652,1]
[777.529981589149,7.589160185,"C44H76NO8P",19,"[PC (18:3/18:3)] 1,2-di-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine",0.10000000149011612,0,"KEGG_Lipidmaps_HMDB",-1.1168776471990642,{"v":1.1748359874683538,"d":"1.2"},null,"0c'1c'2c'5c","[PC (18:3/18:3)] 1,2-di-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine",0,"bp","xNa+",-2.4,"xC13",0.11,0.66,174500,"pos309",{"v":0.6418230067396405,"d":"0.64"},{"v":0.47721081563649803,"d":"0.477"},"H","posneg",12,57354.66016,174499.8281,66876.54688,36757.10547,128464.2188,77615.98438,50254.80078,124912.2188,58485.36328,25233.58398,108966.0547,57532.8125,0,0,0,73631.54688,77468.89844,95864.76563,91148.16406,94973.67188,89932.01563,null,309,"bp",null,1,"pos2862",0.21144803177673463,1]
[739.5520202774763,7.59759999,"C42H78NO7P",7,"PC(18:3(6Z,9Z,12Z)/P-16:0)",0.10000000149011612,0,"KEGG_HMDB",0.5818091933010983,{"v":1.2846160646580707,"d":"1.3"},null,"0c'1c'2c'5c","PC(18:1(11Z)/P-18:1(11Z))",-30.04587159999994,"fragment?","x-H2O",{"v":-5,"d":"-5.0"},"xC13",0.22,0.7,128215,"pos18",{"v":1.3482622179470731,"d":"1.35"},{"v":0.5893354899632088,"d":"0.589"},"H","pospos",12,47105.77734,45381.39844,65734.75,36741.26563,47394.61719,64471.00781,43449.64063,47778.39063,65784.21875,43514.52344,41595.08984,128215.0313,0,0,0,41507.88672,49199.88281,61914.91406,47031.80469,38894.47266,32795.57813,null,18,"fragment?",null,1,"pos475",0.1310577752398547,1]
[130.026651074279,7.722762721666667,"C5H6O4",7,"2,5-Dioxopentanoate",0.10000000149011612,"TBR","KEGG_Metacyc",0.3158913145709458,{"v":1.3683817215084937,"d":"1.4"},null,"0c'1c'2c'5c","2,5-Dioxopentanoate",0,"bp","x-H2O",null,null,0.16,0.57,49208,"neg318",{"v":1.0853195793735344,"d":"1.09"},{"v":0.8207117241634868,"d":"0.821"},"H","neg",12,49207.95313,16203.21973,24617.49414,35949.32422,16312.88086,18986.82227,35716.85938,32530.1582,30232.1582,30946.22656,32037.92969,34725.71875,683.0977173,584.039856,711.8496094,34962.72656,32101.66016,38756.89844,48285.80469,39787.09766,45902.91016,null,318,"bp",null,1,2213,0.02200497312073561,1]
[454.3055349528898,5.078901551666666,"C27H41F3O2",1,"[ST (2:0/2:0/2:0)] (5Z,7E)-(3S)-26,26,26-trifluoro-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol",0.10000000149011612,0,"Lipidmaps",-0.7374923032780807,{"v":1.5535160676775535,"d":"1.6"},null,"1c'2c","[ST (3:0)] (5Z,7E)-(1S,3R,24R)-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,24-triol",35.997335899999996,"potential bp","xNa+",-0.3,"xC13",0.17,0.62,42005,"pos109",{"v":1.0943691626154866,"d":"1.09"},{"v":0.8482619823270389,"d":"0.848"},"H","pos",12,21134.62695,8519.508789,17964,13286.80859,31421.39063,12596.1377,42004.60547,21807.17188,12963.46191,5269.711914,21275.94336,25566.16406,8668.268555,1483.144897,5140.038086,38562.01563,40895.05469,30927.6875,44161.92969,31324.45898,30274.90625,null,109,"potential bp",null,1,"pos1733",0.01424648395364251,1]
[779.5459476442375,7.6252944099999995,"C44H78NO8P",23,"[PC (16:1/20:4)] 1-(9Z-hexadecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine",0.10000000149011612,0,"KEGG_Lipidmaps_HMDB",-0.7213836781085938,{"v":1.6431419334535509,"d":"1.6"},null,"0c'1c'2c'5c","[PC (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine",-2.015900600000009,"double bond","xNa+",-2.5,"xC13xNa+",{"v":0.1,"d":"0.10"},0.46,371371,"pos43",{"v":0.6515122301876858,"d":"0.65"},{"v":0.18628659062132624,"d":"0.186"},"H","pospos",12,250686.1406,262697.1563,371371.1875,151498.1875,246313.625,298494.1875,171855.8594,222868.7813,270168.625,101658.4297,197955.8438,276814.0938,0,0,0,194731.2656,239518.8281,260745.4375,244748.5,229470.5,226337.8906,null,43,"double bond",null,1,"pos1121",0.8718698075694916,0.7848491572885297]
[588.5476210588025,5.10828504,"C39H72O3",2,"[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",0.10000000149011612,0,"Lipidmaps",-0.8987218494768189,{"v":2.119792438207406,"d":"2.1"},null,"0c'1c'2c'5c","[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine",51.03559009999992,"potential bp","x-H2O",-5.2,"xC13",0.62,0.62,44441,"pos24",{"v":0.7021750009872769,"d":"0.70"},{"v":0.2609069031342113,"d":"0.261"},"H","pos",12,44441.30078,24903.51172,27964.50195,33483.875,20941.31641,25187.48047,30753.49219,17825.42578,19890.31641,21550.01172,16896.81055,29881.3457,1384.200073,0,0,8824.126953,5665.980469,6814.579102,3833.155518,2141.969482,1123.735596,null,24,"potential bp",null,1,"pos580",0.6071490046291736,1]
[767.5827950680859,7.809286075,"C44H82NO7P",16,"PC(18:2(9Z,12Z)/P-18:1(11Z))",0.10000000149011612,0,"KEGG_HMDB",-0.12367374065478942,{"v":3.9604910363076966,"d":"4.0"},null,"0c'1c'2c'5c","[PC (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine",-13.978735799999981,"oxidation>H2O elimination","x-H2O",-18.6,"xC13",0.23,0.6,569167,"pos50",{"v":1.7231422901675635,"d":"1.72"},{"v":0.3417818316368195,"d":"0.342"},"H","pospos",12,122589.9453,145257.5625,345975.8125,320214.7813,247910.0781,289201.0313,231456.7188,211669.0938,230884.5313,302856.375,185681.4844,569167.0625,0,0,0,377555.1875,377782.25,370772.0313,286388,239767.9063,219833.5625,null,50,"oxidation>H2O elimination",null,1,"pos1211",0.40740583146623327,0.5128522346678296]
[751.5145722786596,7.831417591666667,"C42H74NO8P",13,"[PC (14:0/20:5)] 1-tetradecanoyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phosphocholine",0.10000000149011612,0,"KEGG_Lipidmaps_HMDB",-0.835271553266719,{"v":4.231897836980689,"d":"4.2"},null,"0c'1c'2c'5c","[PC (14:0/18:2)] 1-tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",21.983062599999926,"2M+Na","xNa+",18.2,"xC13",0.28,0.81,29776,"pos101",{"v":0.7178614045670542,"d":"0.72"},{"v":0.5536214289866566,"d":"0.554"},"H","pos",12,9449.182617,28152.19531,23888.42188,8273.795898,29776.11523,23914.36523,6498.925293,24137.10352,20984.33594,3506.593506,27295.90039,13338.66016,0,0,0,6991.509277,18119.37695,15456.36914,13779.67676,12328.83496,14163.06641,null,101,"2M+Na",null,1,"pos1695",0.1399353076910265,1]
[741.5675800730679,7.846811083333334,"C42H80NO7P",10,"[PC (16:1/18:2)] 1-(1Z-hexadecenyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",0.10000000149011612,0,"Lipidmaps_HMDB",0.4585877430244022,{"v":4.419771033738307,"d":"4.4"},null,"0c'1c'2c'5c","[PC (16:0/18:2)] 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",-15.994541600000048,"743.58-H2","x-H2O",-3.2,"xC13",0.25,0.5,827247,"pos51",{"v":1.7710761274259887,"d":"1.77"},{"v":0.11591376354862003,"d":"0.116"},"H","pospos",12,219202.2969,323151.75,580415.625,745253.375,708964.75,483234.0938,556963,505149.4063,380990.6875,827246.8125,496611.375,664652.375,0,0,0,848989.8125,937603.125,884486.375,660315.8125,547671.875,500171.0313,null,51,"743.58-H2",null,1,"pos1222",1.3451564704519152,0.5536161353337871]
[727.515646704631,7.86295007,"C40H74NO8P",11,"[PC (14:0/18:3)] 1-tetradecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine",0.10000000149011612,0,"KEGG_Lipidmaps_HMDB",0.6140144809425359,{"v":4.615952877340351,"d":"4.6"},null,"0c'1c'2c","[PC (14:0/18:2)] 1-tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",-2.0155849000000217,"double bond","xNa+",3.7,"xC13",0.21,1.73,54099,"pos101",{"v":0.21915728601371734,"d":"0.22"},{"v":0.09845021063787907,"d":"0.098"},"H","pos",10,17783.54688,49721.49609,54098.61719,11244.32715,41648.04297,45272.96484,11534.8584,36407.27344,36923.35547,0,26650.32813,0,0,0,0,16309.86719,25681.4043,20623.08984,24837.05859,16411.4082,17798.35938,null,101,"double bond",null,1,"pos1692",1.5907970568774403,1]
[102.03182021131637,7.321250011666667,"C4H6O3",8,"2-Oxobutanoate",0.10000000149011612,"Trypanocyc_TBR","KEGG_Metacyc_Lipidmaps_HMDB",1.1781761702342315,{"v":4.622131040347602,"d":"4.6"},null,"0c'1c'2c'5c","Methyloxaloacetate",-43.98985250000001,"CO2","x-CO2",null,null,0.24,0.55,160992,"neg43",{"v":2.23984811767878,"d":"2.24"},{"v":0.0718407465784943,"d":"0.072"},"H","negnegneg",12,93042.10156,33472.08594,45566.06641,78231.36719,65216.03906,41408.22656,145513.6719,83193.14844,52701.48047,160991.875,85583.19531,138858.5625,0,0,0,79926.67969,117954.7734,147372.5781,164431.0156,160848.6563,133031.8125,null,43,"CO2",null,null,975,2.0280388888080885,0.2808398400703356]
[309.1060688477873,14.979085771666666,"C11H19NO9",5,"N-Acetylneuraminate",0.10000000149011612,"TBR","KEGG_Metacyc_HMDB",0.28743470375742486,{"v":4.67565179361751,"d":"4.7"},null,"0c'1c'2c'5c","2-C-Methyl-D-erythritol 4-phosphate",93.06579019999998,"potential bp","x3-mer",null,null,0.15,0.19,10311,"neg4",{"v":0.8749871744621334,"d":"0.87"},{"v":0.3696029716455016,"d":"0.370"},"H","neg",12,10310.83691,7842.370605,7696.644043,6681.53125,9632.570313,7432.995117,8099.333496,7596.580078,7640.422363,8597.118164,6424.615723,7596.554688,920.2462158,1070.143677,1196.878296,8610.005859,6682.768066,8421.586914,10475.6123,8920.582031,7570.266113,null,4,"potential bp",null,null,176,0.3473548741690096,1]
[715.5520504458822,7.8780454,"C40H78NO7P",12,"PC(14:0/P-18:1(11Z))",0.10000000149011612,0,"KEGG_HMDB",0.6434839799073784,{"v":4.798720758831886,"d":"4.8"},null,"0c'1c'2c'5c","PC(14:0/P-18:1(11Z))",0,"bp","x-H2O",null,null,0.24,0.33,56750,"pos500",{"v":1.0329692555224435,"d":"1.03"},{"v":0.8953332400963255,"d":"0.895"},"H","pos",12,56749.62109,36649.30469,30582.4082,40408.29297,33510.34766,33818.51953,45237.10938,39187.07422,34296.71875,35170.41016,39408.63672,53489.85938,0,0,0,29806.76758,41949.22656,34380.75781,27018.29688,25592.17383,22152.13672,null,500,"bp",null,1,"pos3275",0.006640539368071035,0.8084736587172693]
[71.07352360250782,15.472809956666667,"C4H9N",2,"3-Buten-1-amine",0.10000000149011612,0,"KEGG",0.3320860580227918,{"v":4.814628066907535,"d":"4.8"},null,"0c'1c'2c'5c","L-Valine",-46.005458899999994,"formic acid","x-FA",-0.5,"xC13",0.11,0.28,2493280,"pos11",{"v":0.9128935435027333,"d":"0.91"},{"v":0.5288182325993542,"d":"0.529"},"H","pos",12,2493279.5,2107997.25,1674097.625,1904585.125,2455084.75,1399202.875,2473228.25,2383131.5,1770521.5,1801569.25,1864316,2062863.5,729.8093872,0,777.4172974,1781652.125,1942737.375,2205640.5,2298319.75,2258242,2434005.5,null,11,"formic acid",null,1,"pos309",0.1779517135742907,1]
[119.04066361905701,8.351340336666667,"C4H9NOS",2,"N-acetylcysteamine",0.10000000149011612,0,"Metacyc",1.4584873364639575,{"v":5.176420607449497,"d":"5.2"},null,"1c'2c'5c","Mercaptoethanol",41.02669114000001,"2M+ACN+H","xACN",-1.1,"xC13xS34",0.08,1.72,691601,"pos1",{"v":3.049684425030046,"d":"3.05"},{"v":0.18090116059132236,"d":"0.181"},"H","pos",11,2868.738281,0,451005.9688,324663.625,447585.0625,549038.3125,370758.0625,471245.4375,689434.1875,339077.5313,353496.4688,691600.625,1014.511108,523.4855347,0,360813.2188,372832.875,390566.2813,448688.4688,380745.875,421124.125,"CONTAMINANTDB_0027",1,"2M+ACN+H",null,1,"pos95",0.8972616707175916,1]
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[205.99795896192103,16.465989006666668,"C7H7ClO5",4,"5-chloro-2-methyl-maleylacetate",0.10000000149011612,0,"Metacyc",-1.170097757318843,{"v":59.81426763880308,"d":"59.8"},null,"0c'1c'2c'5c","D-myo-Inositol 1,2-cyclic phosphate",-36.021228199999996,"fragment?","-xH4O2",null,null,0.08,0.69,27199,"pos241",{"v":0.7635584554069695,"d":"0.76"},{"v":0.55589408665139,"d":"0.556"},"H","pos",12,27198.56445,16333.38477,15052.73828,12500.06641,14039.75098,12202.23535,9366.598633,13431.85059,7867.874512,8056.756348,9912.81543,26763.26172,0,0,0,8070.964355,9721.4375,8897.539063,10180.79395,9466.111328,8855.946289,null,241,"fragment?",null,null,"pos2529",0.14141712388620373,1]
[227.12101612063626,18.61305198333333,"C9H17N5S",1,"ametryn",0.10000000149011612,0,"Metacyc",2.4045413227220056,{"v":60.13886590257514,"d":"60.1"},null,"2c'5c","Creatinine",114.0620132,"2-mer|C13 isotope #1","xC13",null,null,0.17,0.99,14716,"pos90",{"v":0.9930832271297202,"d":"0.99"},{"v":0.9917311784507419,"d":"0.992"},"H","pos",10,14716.26074,7592.436523,0,9586.583984,11412.40625,0,14186.46191,8990.954102,1956.142822,10073.35059,7074.500977,5006.541504,0,0,0,8220.393555,8318.973633,9926.448242,10159.40918,12926.66406,10234.27734,null,90,"2-mer|C13 isotope #1",null,null,"pos1643",4.3619117964282775e-05,1]
[187.06329414372408,14.94260559,"C11H9NO2",1,"Indoleacrylicacid",0.10000000149011612,0,"Metacyc_HMDB",-0.138221997632482,{"v":60.28957451122557,"d":"60.3"},null,"0c'1c'2c'5c","D-Tryptophan",-17.0265924,"minus nh3","x-NH3",null,null,0.49,0.52,81153,"pos214",{"v":0.616074221910727,"d":"0.62"},{"v":0.33506709965425685,"d":"0.335"},"H","pos",12,81153.02344,44099.74609,29062.4375,45256.48828,15636.54395,26160.08398,26007.74805,18679.43555,37129.41797,18231.84766,34797.41797,42040.35547,0,0,0,16062.76953,46340.23047,28260.37695,22322.16797,18336.12109,14742.13379,null,214,"minus nh3",null,null,"pos2431",0.4494675584727061,0.4749983903915153]
[90.97257725931975,22.452483933333333,"CHNO2S",1,"cyanosulfurous acid anion",0.10000000149011612,0,"HMDB",-2.44843183670906,{"v":60.705813740651045,"d":"60.7"},null,"0c'1c'2c'5c",null,1.0032252100000107,"bp|C13 isotope #1","xC13",null,null,0.06,0.21,16940,"pos68",{"v":1.1231156894243255,"d":"1.12"},{"v":0.23595142291694093,"d":"0.236"},"H","pospos",12,15195.43945,14641.4707,12123.73438,16381.12891,14948.60645,10653.79492,14458.81055,14721.95605,12725.51855,14249.69434,15936.67871,16940.28516,5953.445801,6420.288086,6376.033691,14357.99121,15506.24023,15390.19141,16550.17773,16764.80078,15835.81934,null,68,"bp|C13 isotope #1",null,null,"pos1398",0.6547440134266113,1]
[241.1058850145881,23.744981433333333,"C10H15N3O4",1,"5-Methyl-2'-deoxycytidine",0.10000000149011612,0,"KEGG_HMDB",-1.5552700756635072,{"v":60.954913324916966,"d":"61.0"},null,"0c'1c'2c'5c","HEPES",3.0070273999999984,"potential bp","xC13",null,null,0.11,0.18,24973,"pos0",{"v":1.0974731234189588,"d":"1.10"},{"v":0.4592231198524206,"d":"0.459"},"H","posneg",12,21907.93164,22452.20313,16419.33984,21252.80664,23582.18359,16377.35352,21784.71484,22403.42383,24069.0293,21501.00391,20230.30273,24972.5332,0,0,0,23807.34961,25335.55664,31219.16406,27175.6582,26291.57031,22841.91797,null,0,"potential bp",null,null,"pos75",0.22723560033758733,1]
[149.0475966249785,17.41304615,"C8H7NO2",8,"5,6-Dihydroxyindole",0.10000000149011612,"TBR","KEGG_Metacyc_HMDB",-0.5593847997286121,{"v":61.439615226776056,"d":"61.4"},null,"0c'1c'2c'5c","D-myo-Inositol 1,2-cyclic phosphate",-92.9716876,"fragment?","x-H2O",null,null,0.36,0.68,17301,"pos142",{"v":0.986471019152372,"d":"0.99"},{"v":0.978504503135587,"d":"0.979"},"H","pos",12,17300.70508,12980.125,3000.751221,16520.93359,15150.25293,2457.703125,13840.1748,13495.13574,4070.084473,13460.38867,14445.22656,4925.700195,0,0,0,11253.25977,12083.12207,12202.91016,12913.75879,2961.633057,11656.80566,null,142,"fragment?",null,null,"pos2004",0.00027743468546980176,0.1668064674746189]
[69.05790204474422,16.240795268333333,"C4H7N",2,"1-Pyrroline",0.10000000149011612,"Trypanocyc","KEGG_Metacyc_HMDB",0.7536400813775896,{"v":63.05599632981684,"d":"63.1"},null,"0c'1c'2c'5c","L-Proline",-46.005488310000004,"formic acid","x-FA",-1.2,"xC13",0.06,0.26,1276624,"pos6",{"v":0.7530414152890977,"d":"0.75"},{"v":0.24184280158709842,"d":"0.242"},"H","pos",12,1276623.875,866742.5625,805260.8125,955999.125,845239.625,648480,986390.5,774484.75,684677.9375,761498.9375,714365.5,744574,1941.567749,1275.384888,1542.721924,705771.0625,823188.75,836748.625,835381.875,788322.6875,829923.125,null,6,"formic acid",null,1,"pos223",0.8895774087126541,1]
[159.06832280425309,17.462842583333334,"C10H9NO",4,"Indole-3-acetaldehyde",0.10000000149011612,"TBR","KEGG_Metacyc_HMDB",-0.5481649641585462,{"v":64.18991017472648,"d":"64.2"},null,"0c'1c'2c'5c","Indole-3-acetaldehyde",0,"bp","x-NH3",null,null,0.12,0.43,10916,"pos863",{"v":1.5944222787703206,"d":"1.59"},{"v":0.27105031997714935,"d":"0.271"},"H","posneg",12,3512.690186,4581.402832,5714.680176,4831.853516,6414.430664,3575.8396,2828.532471,5732.723633,6700.472656,4853.797363,6247.70752,10915.51074,0,0,0,4669.44043,4912.463867,5724.793945,6346.845215,6260.465332,5809.678223,null,863,"bp",null,1,"pos3851",0.6629695789709817,1]
[133.03461271447264,19.030036983333332,"C15H10N2O3",2,"6-Acetophenazine-1-carboxylic acid",0.10000000149011612,0,"KEGG",0.32107796948654393,{"v":65.76298218597469,"d":"65.8"},null,"0c'1c'2c'5c","L-Glutamine",-13.034586399999995,"minus nh3|S34 isotope #2","xS34II",-3.9,"xACNxC13",0.05,0.11,62198,"pos3",{"v":1.0384571781878718,"d":"1.04"},{"v":0.513716543014267,"d":"0.514"},"2-charge","pos",12,56994.73047,51419.05469,48571.59766,57038.09375,55867.95703,47331.30078,62197.96484,51879.44141,51634.21094,56109.31641,54426.17578,52487.10547,0,0,0,61023.34766,61242.78516,56761.71875,65951.00781,60432.84375,63765.625,null,3,"minus nh3|S34 isotope #2",null,2,"pos147",0.1871160023577448,1]
[380.0897042123119,15.730133346666666,"C21H16O7",2,"Diphyllin",0.10000000149011612,0,"KEGG",0.24786871947557482,{"v":66.85334215133823,"d":"66.9"},null,"1c'2c",null,-8.03194510000003,"fragment?|S34 isotope #1","xCl37",null,null,0.11,1.3,113670,"neg49",{"v":1.5620867060891916,"d":"1.56"},{"v":0.7002524047437336,"d":"0.700"},"H","neg",12,3439.06665,20186.2832,64105.83594,3871.678711,34030.98828,49884.63672,2927.273193,35721.75391,82007.52344,3153.236572,20220.81836,113669.6641,968.1958008,685.9082642,966.2313232,17938.7207,16997.12891,19538.44336,19410.13477,23128.35352,21009.42383,null,49,"fragment?|S34 isotope #1",null,null,1049,0.05975992215127401,1]
[430.11192858388347,18.13700008333333,"C19H18N4O8",1,"Bispyribac acid",0.10000000149011612,0,"KEGG",-1.2587779133369792,{"v":66.91845414108151,"d":"66.9"},null,"0c'1c'2c'5c","sn-glycero-3-Phosphoethanolamine",215.0559583,"2-mer","x2-mer",{"v":-9,"d":"-9.0"},"xC13xNa+",0.13,0.8,105452,"pos84",{"v":0.6369785366440657,"d":"0.64"},{"v":0.5026352973865582,"d":"0.503"},"H","posneg",12,12503.47852,63881.92969,105452.4219,8788.978516,73526.57813,90928.05469,5683.474609,63541.00391,87088.49219,24864.16602,43080.58594,47882.04297,0,0,0,14679.18945,15287.63965,14043.22754,19266.84961,18156.79297,18411.85547,null,84,"2-mer",null,1,"pos1598",0.209110003898751,1]
[308.06876257084883,17.098388833333335,"C18H12O5",1,"[Fv Methyl(9:1)] 3',4'-Methylenedioxy-[2'',3'':7,8]furanoflavanone",0.10000000149011612,0,"Lipidmaps",0.9496942127712595,{"v":66.93455930336619,"d":"66.9"},null,"0c'1c'2c'5c","N6-Acetyl-L-lysine",119.95273389999997,"potential bp|N15 isotope #2","xCl37",null,null,0.18,0.38,26567,"neg198",{"v":1.0184369461465974,"d":"1.02"},{"v":0.9385131258903604,"d":"0.939"},"H","neg",12,11607.18555,21125.61523,22084.41797,11832.61035,23774.12695,26567.12891,11093.17578,20529.92773,22915.18359,14377.59375,22397.27344,19053.01367,0,0,0,14684.33398,12624.21289,12795.33398,11870.09961,10080.03516,8794.393555,null,198,"potential bp|N15 isotope #2",null,null,1866,0.002280114210948316,1]
[257.11831953787976,20.153016766666667,"C33H30N4O2",1,"Telmisartan",0.10000000149011612,0,"KEGG",-0.4685082076930228,{"v":67.74676429212782,"d":"67.7"},null,"1c","Telmisartan",0,"bp","xMSnoise",null,null,1.21,1.73,36884,"pos579",{"v":1.2229963436372515,"d":"1.22"},{"v":0.8948255674766793,"d":"0.895"},"Double-charge","posneg",7,0,21634.34961,0,35367.92578,36883.61719,32984.54297,29360.28711,34657.71875,0,26458.73047,0,0,0,0,0,23717.75195,0,0,26974.2207,10869.39063,0,null,579,"bp",null,1,"pos3424",0.006641686320156019,1]
[311.0099188755721,17.450064883333333,"C12H10F3NOCl2",1,"Flurochloridone",0.10000000149011612,0,"KEGG",2.4721959487316867,{"v":69.53967570438256,"d":"69.5"},null,"0c'1c'2c'5c","D-myo-Inositol 1,2-cyclic phosphate",68.99074880000003,"sodium-formate|C13 isotope #1","xC13",null,null,0.09,0.55,17075,"neg12",{"v":0.9286034608319325,"d":"0.93"},{"v":0.854134195414151,"d":"0.854"},"H","neg",12,17075.38867,9748.072266,5465.373535,14053.16309,10113.00195,5558.869141,15111.93555,10126.01074,5612.626953,13505.36035,9032.615234,7445.547852,0,0,0,9588.498047,9162.617188,10110.00391,11420.57129,10212.2998,8871.423828,null,12,"sodium-formate|C13 isotope #1",null,null,463,0.013315987643133282,1]
[200.04090497129343,19.385194333333335,"C11H8N2S",1,"camalexin",0.10000000149011612,0,"Metacyc",0.4247697319248668,{"v":69.87425659822705,"d":"69.9"},null,"0c'1c'2c'5c","L-Asparagine",67.98740039999998,"sodium-formate","xNa-form",-8.7,"xC13",0.04,0.12,150476,"neg32",{"v":0.9610881989107164,"d":"0.96"},{"v":0.6547545253933903,"d":"0.655"},"H","neg",12,147610.5625,143190.3906,118090.9063,138648.875,133223.3594,124029.0234,150476.0781,133648.8438,128036.4922,129399.7266,141628.2813,121953.1328,0,0,0,117447.5625,130232.0703,125001.4219,127920.875,126995.8281,126891.4453,null,32,"sodium-formate",null,1,852,0.07986970392187819,1]
[189.11930912139158,17.98172245,"C9H19NOS",2,"EPTC",0.10000000149011612,0,"KEGG_Metacyc",3.009333174654416,{"v":70.94504373980733,"d":"70.9"},null,"0c'1c'2c'5c","N6-Acetyl-L-lysine",1.0032343000000026,"bp|C13 isotope #1","xC13",null,null,0.13,0.58,12229,"pos292",{"v":1.5851207337196156,"d":"1.59"},{"v":0.20791370595620257,"d":"0.208"},"H","posneg",12,5773.158203,6136.799316,4934.817383,3376.826904,10908.52637,5580.375,8689.386719,12229.01465,6185.359863,9473.943359,11710.55957,5516.499023,0,0,0,4941.210449,5480.734863,6076.76416,5420.094238,6984.200684,6651.942383,null,292,"bp|C13 isotope #1",null,null,"pos2780",1.0563278267139056,0.25823549286257286]
[314.13383784696026,18.967357233333335,"C37H40O9",1,"Resiniferatoxin",0.10000000149011612,0,"KEGG",0.6934850148942984,{"v":71.00281324203526,"d":"71.0"},null,"0c","Resiniferatoxin",0,"bp","xMSnoise",null,null,{"v":0.5,"d":"0.50"},0.98,6849,"neg629",{"v":0.6383894873856315,"d":"0.64"},{"v":0.41733297147506454,"d":"0.417"},"Double-charge","neg",9,6443.438477,6317.620117,3016.223877,6433.265137,6730.705566,0,6848.928711,0,3628.463867,0,5788.838867,4283.212402,0,0,0,0,5732.98584,6559.45166,7210.066895,6941.467285,6087.260742,null,629,"bp",null,1,2698,0.2826068491295715,1]
[277.05809888217266,23.710101883333333,"C13H11NO6",1,"2-phthalimidoglutarate",0.10000000149011612,0,"Metacyc",-1.9530802596079084,{"v":71.92972085747041,"d":"71.9"},null,"0c'1c'2c'5c","HEPES",38.959244600000005,"2M+K|C13 isotope #1","xK+",null,null,0.08,0.23,35279,"pos0",{"v":0.8232991043941402,"d":"0.82"},{"v":0.30730267628319086,"d":"0.307"},"H","pos",12,35279.29688,28685.55273,22289.97461,21894.52734,26454.84375,18574.20703,25321.62695,27856.12305,22226.13867,24581.88867,21131.97266,25299.6582,0,0,0,22072.08789,24562.03906,24701.55859,24971.74023,28328.48633,25997.14453,null,0,"2M+K|C13 isotope #1",null,null,"pos71",0.5474384486651539,1]
[372.0988890969543,20.133027816666665,"C23H16O5",3,"[Fv] Lophirone E",0.10000000149011612,0,"Lipidmaps",-2.367384208147627,{"v":72.681704659212,"d":"72.7"},null,"0c'1c'2c'5c","Met-Met-Tyr-Tyr",68.99071800000002,"sodium-formate|C13 isotope #1","xC13",null,null,0.11,0.13,40933,"neg17",{"v":0.9159246010970333,"d":"0.92"},{"v":0.36107484160980596,"d":"0.361"},"H","neg",12,37984.25391,40348.10156,31672.11719,35515.17578,37680.80859,36896.01172,34838.78516,40932.61719,31548.62891,35381.14844,31609.01367,33765.64063,0,0,0,26584.73242,29708.5918,32374.48047,34506.33594,33997.75,35733.12891,null,17,"sodium-formate|C13 isotope #1",null,null,541,0.4010399980408333,1]
[258.0640307497642,28.65996296666667,"C13H10N2O4",1,"Thalidomide",0.10000000149011612,0,"KEGG",-0.11334483118408953,{"v":73.41845078893095,"d":"73.4"},null,"0c'1c'2c'5c","L-Arginine",83.9522656,"potential bp|N15 isotope #1","xN15",null,null,0.12,0.34,6915,"pos33",{"v":0.9189315292424945,"d":"0.92"},{"v":0.6568871006358272,"d":"0.657"},"H","pos",12,6914.732422,4022.448975,5213.412598,5485.736816,4891.818848,3629.807861,6581.674316,6423.262695,3338.860352,5032.816406,5150.853027,4657.620605,0,0,0,4060.808594,4422.07666,5673.297363,5345.613281,4875.476074,4999.874512,null,33,"potential bp|N15 isotope #1",null,null,"pos947",0.08739954077501481,1]
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[110.03181145949584,0.5286266856666667,"C14H8N2O",1,"Canthin-6-one",0,0,"KEGG",-0.1685012760179414,{"v":-1296.1445318221952,"d":"-1296.1"},null,null,"Canthin-6-one",0,"bp",{"$nulls":3},0.18,0.19,39636,"pos567",{"v":1.1845018162626242,"d":"1.18"},{"v":0.3111180307988989,"d":"0.311"},"Double-charge","posneg",12,31513.33398,32192.47852,22432.35547,33502.08594,28653.26953,23996.54102,27864.66406,27618.30664,30370.8125,39635.86719,28156.15625,34238.79297,38092.39063,24477.05469,23295.04883,39485.94531,29632.21484,29603.50195,31185.83398,25513.21094,24685.40234,null,567,"bp",null,1,"pos3406",0.4477159004807736,0.20801822180003254]
[486.35337460369453,1.5306506263333333,"C23H46N6O5",2,"Ile-Lys-Lys-Val",0,0,"Peptides",0.8319136256618639,{"v":-1271.9655967675267,"d":"-1272.0"},null,null,"Cephalothin",288.3311736,"potential bp",{"$nulls":3},{"v":0.2,"d":"0.20"},0.41,7915,"pos258",{"v":1.0401999599904075,"d":"1.04"},{"v":0.8877937848138623,"d":"0.888"},"H","pos",12,5146.304199,5809.696777,4874.657715,5838.947266,5125.133789,4405.293945,5017.657715,4759.990723,5050.526367,3409.471436,7915.308105,5142.270996,5333.559082,5210.262695,4092.7146,5572.621094,6541.312012,5472.726074,5371.783203,4648.481934,3406.461914,null,258,"potential bp",null,null,"pos2627",0.008337577770316431,1]
[89.99553456917198,0.8007565876666667,"C2H2O4",1,"Oxalate",0,"TBR","KEGG_Metacyc_Lipidmaps_HMDB",2.4953431962610098,{"v":-1213.6567113085566,"d":"-1213.7"},null,null,"Oxalate",0,"bp",{"$nulls":3},0.27,0.27,6711,"neg627",{"v":0.8931333853859101,"d":"0.89"},{"v":0.48179747853297306,"d":"0.482"},"H","neg",12,6185.743652,6710.547852,4370.898438,4882.640625,4022.546875,4097.251953,4399.610352,5176.626465,5256.722656,4987.854004,4866.662598,5567.387207,5915.830566,5716.67627,5444.581543,5884.484863,7278.566406,3366.535889,6114.492188,5314.695801,3894.234619,null,627,"bp",null,1,2696,0.22965554922732076,1]
[334.14246834553313,4.01992064,"C11H22N6O4S",1,"Cys-Gly-Arg",0,0,"Peptides",0.44395913996961117,{"v":-1084.0352926020537,"d":"-1084.0"},null,null,"sodium dodecyl sulfate",67.98736050000002,"sodium-formate","xNa-form",null,null,0.14,1.05,21200,"neg76",{"v":1.752636225868165,"d":"1.75"},{"v":0.3741545145521752,"d":"0.374"},"H","neg",12,5841.871582,2898.322754,8560.448242,21199.87109,4673.695313,2958.794922,4622.606934,8100.144043,2794.3479,10313.26563,3497.209473,16511.25781,4470.611328,3656.668701,12428.625,11370.01855,10980.64355,12158.36035,14197.14551,11466.81543,9252.40332,null,76,"sodium-formate",null,null,1254,0.3738417022711343,1]
[348.17601689328393,7.372738025,"C12H24N6O6",1,"Ser-Ser-Arg",0,0,"Peptides",0.8239898432477833,{"v":-793.8871723550426,"d":"-793.9"},{"$nulls":3},-39.07069580000001,"fragment?",{"$nulls":3},0.28,1.02,11270,"pos716",{"v":1.0701241738946243,"d":"1.07"},{"v":0.917078466518889,"d":"0.917"},"H","posneg",9,5604.888672,0,11024.39453,11269.55762,5274.078613,0,7942.133789,8637.009766,0,5109.82666,4487.743164,8197.828125,4271.477051,1414.344971,9992.056641,5194.442383,9481.776367,8126.89209,12124.89941,7096.967773,8258.174805,null,716,"fragment?",null,null,"pos3643",0.004400497909283743,1]
[267.1584687883635,4.056625378333333,"C13H21N3O3",1,"norspermidine-2,3-dihydroxybenzoate",0,0,"Metacyc",0.669222543483446,{"v":-718.8076142827164,"d":"-718.8"},null,null,"sodium dodecyl sulfate",1.0033301999999935,"bp|C13 isotope #1","xC13",null,null,{"v":0.1,"d":"0.10"},1.05,56926,"neg76",{"v":1.7173422049181097,"d":"1.72"},{"v":0.3950415024545514,"d":"0.395"},"H","neg",12,18631.04883,8895.133789,26004.83008,56926.27344,12974.84863,7339.062012,13009.39551,22067.98242,7468.30957,27413.73828,12210.0166,52307.3125,8771.731445,6768.280273,27406.10547,36251.5625,36215.72266,35679.89453,37465.21875,31170.61133,28914.39453,null,76,"bp|C13 isotope #1",null,null,1252,0.33891731570462613,1]
[86.03677643669697,0.9348276895000001,"C4H6O2",7,"Diacetyl",0,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",-0.041416032678740874,{"v":-673.8540669199485,"d":"-673.9"},{"$nulls":3},5.523523820000008,"88.05-H2",{"$nulls":3},0.11,0.26,29720,"pos82",{"v":1.0239299207685708,"d":"1.02"},{"v":0.8965038669706387,"d":"0.897"},"H","pos",12,25271.5957,22312.05078,19691,21894.90039,24230.20508,19642.10742,22984.30664,21642.74219,22068.08789,29719.56055,18700.56445,20464.39844,19933.88672,23907.64844,20835.65234,23270.62109,22334.96094,22787.07813,26002.35742,18888.88281,25705.83008,null,82,"88.05-H2",null,null,"pos1585",0.006724032693064052,1]
[100.08902768307198,0.8100841325,"C6H12O",10,"[FA (6:1)] 3Z-hexenol",0,0,"KEGG_Metacyc_Lipidmaps",2.07498778557384,{"v":-673.2149198467189,"d":"-673.2"},{"$nulls":3},19.57575166000001,"potential bp",{"$nulls":3},0.07,0.08,49587,"pos81",{"v":1.0175946623523793,"d":"1.02"},{"v":0.7462861081334342,"d":"0.746"},"H","pos",12,44990.45313,44541.48438,44230.66406,45256.79688,43436.59375,46616.82422,48397.52344,47463.86719,43958.44922,43424.23438,43105.06641,49586.80859,45037.64063,51947.26953,49292.26172,44613.42969,45388.17969,44364.04688,50465.29297,42958.78516,49653.85547,null,81,"potential bp",null,null,"pos1549",0.045606693658405334,1]
[88.05243035392112,0.8943556406666667,"C4H8O2",7,"Butanoic acid",0,"Trypanocyc_TBR","KEGG_Metacyc_Lipidmaps_HMDB",0.0040194490805313815,{"v":-649.1246651031254,"d":"-649.1"},{"$nulls":3},7.539176680000011,"86.04+H2",{"$nulls":3},0.06,0.11,52442,"pos82",{"v":1.0734552031610176,"d":"1.07"},{"v":0.38831981862335574,"d":"0.388"},"H","pos",12,45974.19922,51346.47656,41065.11328,46638.23438,50439.09375,50026.75781,51336.59375,51861.69141,48623.44922,49273.46875,46835.41797,52442.05859,48943.89453,49477.38672,62908.56641,46420.72266,47800.90234,48442.41016,52101.83984,47394.63672,53031.32813,null,82,"86.04+H2",null,null,"pos1570",0.3342640340616824,1]
[72.05753196909248,0.9387100764999999,"C4H8O",4,"Butanal",0,"TBR","KEGG_Metacyc_HMDB",0.16610479721173702,{"v":-619.1897826549308,"d":"-619.2"},{"$nulls":3},-8.45571387999999,"fragment?",{"$nulls":3},0.11,0.11,62291,"pos82",{"v":1.0262213554895367,"d":"1.03"},{"v":0.5850299827187588,"d":"0.585"},"H","pos",12,60583.55469,54334.05078,54714.22656,51907.38672,62291.10938,60627.70703,59587.53125,57862.58594,59305.82031,55541.9375,58045.73438,60492.13672,48917.78125,58199.30469,50217.92969,46388.81641,54627.60938,53318.92578,58630.91406,43487.23438,48130.15625,null,82,"fragment?",null,null,"pos1572",0.11946271738671273,1]
[106.04178216722708,0.8789509516666667,"C7H6O",1,"Benzaldehyde",0,0,"KEGG_Metacyc_HMDB",-0.8282838934133127,{"v":-614.6662086442543,"d":"-614.7"},{"$nulls":3},25.528518680000005,"potential bp",{"$nulls":3},0.13,0.13,8324,"pos82",{"v":1.0037500832421025,"d":"1.00"},{"v":0.943407203555036,"d":"0.943"},"H","pos",12,6795.035645,7683.026367,7082.526855,7500.644043,8323.523438,6534.342773,5645.72998,5763.132813,6973.168457,6747.999023,7330.499023,7562.944824,8165.727539,8861.498047,7402.722168,6934.741699,7773.560059,6589.768066,7445.486328,6080.808105,8830.145508,null,82,"potential bp",null,null,"pos1594",0.0019037859898177255,1]
[200.0797852759397,7.870972951666667,"C8H12N2O4",2,"3-(3,4-Dihydroxypyridin-1-yl)-L-alanine",0,0,"KEGG_Metacyc",0.37622971917895565,{"v":-567.4048397809016,"d":"-567.4"},null,null,"3-(3,4-Dihydroxypyridin-1-yl)-L-alanine",0,"bp",{"$nulls":3},0.13,1.33,30753,"neg388",{"v":1.1692691907069617,"d":"1.17"},{"v":0.8843694480955171,"d":"0.884"},"H","neg",10,518.7491455,5495.664063,23672.03516,0,7637.798828,17666.30469,0,6009.979004,30753.25781,552.2253418,6590.728027,27568.49609,0,0,0,5951.79541,7367.100586,7310.98291,8719.487305,8395.795898,7666.078125,null,388,"bp",null,1,2358,0.008025116713113218,1]
[114.10447217614451,0.9278578621666667,"C7H14O",6,"Heptanal",0,0,"KEGG_Metacyc_Lipidmaps",0.019071510469981002,{"v":-501.20086222907423,"d":"-501.2"},{"$nulls":3},33.59120428,"potential bp",{"$nulls":3},0.16,0.16,64014,"pos82",{"v":0.9694959272865691,"d":"0.97"},{"v":0.7021506663135909,"d":"0.702"},"H","pos",12,64014.35938,64009.35156,52228.21875,63242.46484,56719.79688,54511.84375,61933.22266,52948.40625,59548.32031,57910.25781,55288.75,61554.50391,55285.56641,68320.96875,61543.02344,54625.5625,61258.77344,60340.52344,71104.10156,49315.6875,75287.20313,null,82,"potential bp",null,null,"pos1568",0.05978590135785359,0.942075055187638]
[114.99606230003343,1.3009099960000001,"C8H7N2O2ClS",1,"Diazoxide",0,0,"KEGG",1.9331136377032587,{"v":-473.675361511856,"d":"-473.7"},null,null,"Diazoxide",0,"bp",{"$nulls":3},{"v":0.1,"d":"0.10"},0.16,31135,"neg371",{"v":0.9716616757435538,"d":"0.97"},{"v":0.8309968875302274,"d":"0.831"},"Double-charge","neg",12,23226.375,31006.45117,28902.91992,25975.77734,29092.26563,26829.39453,28590.63281,21887.78711,22651.45313,27302.46875,31134.54102,22342.80859,26795.29102,28375.64258,31771.72852,30003.04688,26613.45703,28135.82813,34728.14844,29757.80078,27379.35156,null,371,"bp",null,1,2335,0.01731075730189873,0.40861188760712364]
[496.2184589239639,4.415855465000001,"C23H28N8O5",1,"His-Phe-Gly-His",0,0,"Peptides",0.38072751853266495,{"v":-375.5590432351254,"d":"-375.6"},3.0811601405675764,null,"Ala-Met-Phe-Gln",1.0033434000000057,"bp|C13 isotope #1","xC13",{"$nulls":3},0.9,7511,"pos594",{"v":0.33895332031006153,"d":"0.34"},{"v":0.3301924505007705,"d":"0.330"},"H","posneg",9,7510.695801,5478.998535,0,2356.990234,0,0,1110.942261,0,0,1993.228394,0,2409.671631,0,0,0,1497.55127,1242.773804,705.6685791,0,0,0,null,594,"bp|C13 isotope #1",null,null,"pos3450",0.4890561047689918,1]
[198.02219238996696,1.4747150785,"C16H16N2O6S2",1,"Cephalothin",0,0,"KEGG_Metacyc",-1.5029099754354611,{"v":-341.6210669035749,"d":"-341.6"},null,null,"Cephalothin",0,"bp",{"$nulls":3},0.05,0.06,252121,"pos258",{"v":0.9913591631226037,"d":"0.99"},{"v":0.7574682241878069,"d":"0.757"},"Double-charge","pos",12,225565.3438,242259.4531,242183.1094,252072.1719,227079.9844,252120.8594,237990.1563,226224.7969,239934.1875,236043.1406,237480.2969,230349.4063,225154.1094,231193.8125,265235.5,250048.625,234138.1563,248599,270513.5313,243294.9531,240277.7656,null,258,"bp",null,1,"pos2623",0.039196083142243036,1]
[562.2196990725719,4.991294448333333,"C25H34N6O7S",1,"Glu-Met-Phe-His",0,0,"Peptides",-2.260547543486977,{"v":-320.7325417760559,"d":"-320.7"},{"$nulls":3},-189.1772426,"fragment?",{"$nulls":4},0.28,8237,"pos679",{"v":0.7441470174506138,"d":"0.74"},{"v":0.15388373492105467,"d":"0.154"},"H","posneg",18,8237.408203,6427.132813,5864.084473,4957.902832,5187.713867,8007.773438,5396.04248,5433.63623,7842.852051,4611.616699,4205.912598,6458.786133,10739.97754,4940.102539,4434.13623,2690.852295,1829.317017,2173.719727,2402.306152,1501.662476,1124.713867,null,679,"fragment?",null,null,"pos3588",1.0286549724743914,1]
[188.59956932813947,1.8435825283333334,"C24H27NO3",2,"Cryptopleurine",0,0,"KEGG",0.12899363530660551,{"v":-319.5992094091575,"d":"-319.6"},null,null,"Cryptopleurine",0,"bp",{"$nulls":3},0.24,0.25,110037,"pos353",{"v":1.2297297667516727,"d":"1.23"},{"v":0.3555406153514137,"d":"0.356"},"Double-charge","posneg",12,90989.79688,64955.91016,57631.0625,70967.0625,70015.92969,69887.51563,62548.87109,84291.89063,89384.91406,110036.9063,69584.52344,83020.28125,77061.41406,119131.1641,103424.5078,82093.69531,73870.3125,62154.79297,119935.8125,73353.78125,85273.28125,null,353,"bp",null,1,"pos2982",0.36549752551153775,0.3379826151058144]
[109.06409382925632,7.723099941666666,"C5H7N3",2,"Brunfelsamidine",0,0,"KEGG",0.8603137144388305,{"v":-315.24111842077866,"d":"-315.2"},null,null,"Brunfelsamidine",0,"bp",{"$nulls":3},0.13,0.18,4701,"pos1004",{"v":0.8634759437718431,"d":"0.86"},{"v":0.25825592942670667,"d":"0.258"},"H","posneg",12,4002.197754,4409.689453,4328.366211,3929.491455,3293.376465,3273.792725,4701.12207,3734.409668,4351.640625,3698.478516,4300.05957,3002.364258,5204.958008,4209.163086,5831.146973,3295.574951,3561.749512,4168.447754,4652.367188,3797.478027,3430.138428,null,1004,"bp",null,1,"pos4017",0.7178744902179984,0.10126445942743899]
[182.07328272855167,1.4170041341666668,"C13H10O",5,"Fluoren-9-ol",0,"TBR","KEGG_Metacyc",0.6191386551591843,{"v":-302.1591738017625,"d":"-302.2"},{"$nulls":3},60.533351999999994,"potential bp",{"$nulls":3},0.11,0.12,18436,"pos74",{"v":0.9332624336608344,"d":"0.93"},{"v":0.4211143720891346,"d":"0.421"},"H","pos",12,18286.70898,16248.44336,17652.04688,15922.5,16874.91797,16211.00391,15334.66992,16854.91016,15183.30664,15154.66016,18436.31641,15113.37598,15350.51563,17329.89453,15307.43457,13260.51953,17777.25195,15789.08105,16618.55273,18280.76953,15612.18262,"CONTAMINANTDB_0061",74,"potential bp",null,null,"pos1443",0.28534649124545614,1]
[464.23814949274004,5.339439319999999,"C21H32N6O6",1,"Asn-Lys-Phe-Gly",0,0,"Peptides",-0.3888245877617164,{"v":-293.2997219640657,"d":"-293.3"},null,null,"[FA methyl(5:1/5:2/8:0)] methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate",67.98722400000003,"sodium-formate","xNa+",null,"xFA",0.15,0.15,5433,"neg42",{"v":0.7549078311978147,"d":"0.75"},{"v":0.8028809879694697,"d":"0.803"},"H","neg",6,3998.379639,3198.407715,0,4393.972656,0,0,4034.76416,3156.548828,0,5432.911133,0,0,17413.75586,193.6390381,0,4960.883789,5201.435547,4733.64502,5780.856445,6915.986816,5015.554199,null,42,"sodium-formate",null,null,970,0.02414921900335391,1]
[378.1233887482496,1.4123815905000001,"C34H44O19",3,"[Fv Trihydroxy,methoxy(9:1/2:0)] 5,7,3'-Trihydroxy-4'-methoxyflavanone 7-(2,6-dirhamnosylglucoside)",0,0,"Lipidmaps",-1.1933966384456085,{"v":-289.4131753765591,"d":"-289.4"},null,null,"[Fv Trihydroxy,methoxy(9:1/2:0)] 5,7,3'-Trihydroxy-4'-methoxyflavanone 7-(2,6-dirhamnosylglucoside)",0,"bp",{"$nulls":3},0.14,0.25,6467,"pos973",{"v":0.5857339705218653,"d":"0.59"},{"v":0.3173603418384481,"d":"0.317"},"Double-charge","posneg",10,4656.256348,6466.516113,4059.142334,5076.273438,5987.269043,5633.356445,4471.579102,0,4413.872559,3545.285889,5347.277344,0,4091.580322,5087.567871,6833.461914,4271.654297,5244.778809,5340.305176,6506.664551,5677.772949,4783.401855,null,973,"bp",null,1,"pos3981",0.4898086486266613,0.18012422360248448]
[510.2432716002837,5.417397563333334,"C22H34N6O8",1,"Asn-Lys-Ser-Tyr",0,0,"Peptides",-1.0551814176650542,{"v":-287.6400015781501,"d":"-287.6"},null,null,"[FA methyl(5:1/5:2/8:0)] methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate",113.99234519999999,"potential bp","xFA",null,null,0.38,0.38,2442,"neg42",{"v":0.6452532820773381,"d":"0.65"},{"v":0.6904187135399976,"d":"0.690"},"H","neg",6,2154.281494,1630.155151,0,2273.280273,0,0,1597.076416,1263.041504,0,2441.920166,0,0,13714.93066,220.9602814,0,1592.130005,3058.178223,4442.512695,4666.559082,5724.940918,5610.185547,null,42,"potential bp",null,null,973,0.06162200833472892,1]
[418.2331309083597,5.449614181666666,"C20H30N6O4",1,"Phe-Pro-Arg",0,0,"Peptides",0.6716553780801846,{"v":-285.3483806366918,"d":"-285.3"},{"$nulls":3},78.0444028,"416.22+H2",null,-1.7,"xC13",0.06,1.7,422218,"pos168",{"v":0.7871763819410246,"d":"0.79"},{"v":0.8237874197119583,"d":"0.824"},"H","pos",11,289222.8438,259169.0469,8281.214844,395036.7813,0,5419.522949,283899.5313,233788.5625,43443.99219,422217.5625,3732.610596,12249.74805,491429.9375,5352.67334,2654.438965,348541.4063,397733.2813,375529.5,414903.4375,361122.2188,379296.5938,null,168,"416.22+H2",null,1,"pos2162",0.019251571399603,1]
[516.1649709713323,5.523283386666666,"C19H28N6O9S",2,"Asp-Met-Asp-His",0,0,"Peptides",2.171735235810509,{"v":-280.2086282716271,"d":"-280.2"},{"$nulls":3},304.02646389999995,"potential bp",{"$nulls":3},0.35,0.35,0,"pos732",{"v":0,"d":"0.00"},"ND","H","posneg",0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3574.071045,3490.24585,3539.920654,5856.4375,2254.802734,2654.754883,null,732,"potential bp",null,null,"pos3666"]
[434.22795938662637,5.55221665,"C20H30N6O5",1,"Pro-Tyr-Arg",0,0,"Peptides",0.4361457934572025,{"v":-278.22731575144854,"d":"-278.2"},null,null,"Pro-Tyr-Arg",0,"bp",{"$nulls":3},0.13,1.73,25067,"pos639",{"v":0.8846235493974856,"d":"0.88"},{"v":0.9026476008855736,"d":"0.903"},"H","posneg",9,12247.00391,16335.11328,2474.69165,18007.29688,0,0,12862.0332,13305.22461,4440.361328,25067.37109,0,2406.213379,16859.18555,776.3305664,477.0297852,17894.23633,14697.37402,15729.57617,13825.31934,12916.70996,12802.97754,null,639,"bp",null,1,"pos3525",0.00589503287640968,1]
[450.2226313402686,5.554626051666667,"C20H30N6O6",2,"His-Thr-Pro-Pro",0,0,"Peptides",-0.10807924061839194,{"v":-278.0632540276756,"d":"-278.1"},null,null,"Pro-Tyr-Arg",15.9946688,"oxidation/reduction",{"$nulls":3},0.11,1.73,15457,"pos639",{"v":0.8194159114939842,"d":"0.82"},{"v":0.844764178292736,"d":"0.845"},"H","posneg",9,7058.166992,11918.05762,1437.366577,11875.88965,0,0,8592.657227,8557.605469,3547.865723,15456.95898,1270.262451,0,12324.86621,0,0,10361.45898,10133.92188,8513.522461,9610.673828,8712.383789,7900.870117,null,639,"oxidation/reduction",null,null,"pos3526",0.014928801423282782,1]
[192.11493415473393,1.4220080966666666,"C12H16O2",5,"[FA (12:4)] 2E,4E,8Z,10E-dodecatetraenoic acid",0,0,"Lipidmaps",-0.4988951097827523,{"v":-255.50010638192623,"d":"-255.5"},{"$nulls":3},16.151682499999993,"potential bp",{"$nulls":3},0.08,0.17,5371,"neg92",{"v":1.1010094941535533,"d":"1.10"},{"v":0.42017090895134024,"d":"0.420"},"H","neg",12,4887.655273,3529.306641,4781.654297,4536.674316,5371.037598,4993.958496,4520.719238,4649.143555,4440.42627,4543.907715,5030.676758,4957.217285,4776.165527,4173.761719,4570.845215,4784.768066,4264.52002,4497.658203,4169.615723,4937.1875,4023.4646,null,92,"potential bp",null,null,1383,0.30874344393281233,1]
[250.11766203082558,5.929018486666666,"C19H32N8O8",1,"Arg-Asn-Asp-Pro",0,0,"Peptides",2.02717306411362,{"v":-254.19015891458858,"d":"-254.2"},null,null,"Arg-Asn-Asp-Pro",0,"bp",{"$nulls":4},0,2124,"pos1022",{"v":1.4728856317244683,"d":"1.47"},{"v":0.4746590807941671,"d":"0.475"},"Double-charge","posneg",15,1372.949219,0,2124.402832,1340.257324,1610.518311,0,1242.963257,0,1036.592041,1701.139648,1369.287476,2080.772461,2091.355957,2118.633301,5120.713379,1710.566406,1408.236328,1471.613159,1934.776489,2118.746094,1912.49646,null,1022,"bp",null,1,"pos4035",0.23610295711064816,1]
[266.1550479716919,1.5530109466666666,"C12H26O4S",1,"sodium dodecyl sulfate",0,0,"Metacyc",-0.4960575813523552,{"v":-217.1405685478809,"d":"-217.1"},{"$nulls":3},84.17482240000001,"potential bp",{"$nulls":3},0.38,0.38,40592,"neg142",{"v":1.1646919139781553,"d":"1.16"},{"v":0.2957093513454555,"d":"0.296"},"H","neg",12,28698.05078,27848.82813,25573.44141,40592.26172,26573.9668,28088.32422,25034.02539,26918.37109,25340.28516,37485.02344,26293.42188,31866.42773,45494.85156,27139.20313,22930.38867,56258.11719,25585.91797,23861.63086,28905.53906,28874.86523,29006.24414,null,142,"potential bp",null,null,1683,0.5991054764227799,0.08695726686146649]
[362.1705436493519,5.230855559999999,"C16H22N6O4",1,"Thyrotropin releasing hormone",0,0,"KEGG_HMDB",0.8108047932578485,{"v":-195.33892758938254,"d":"-195.3"},null,null,"[6]-Gingerol",67.98755979999999,"sodium-formate","xNa-form",null,null,0.11,1.15,10617,"neg131",{"v":1.0212962482255625,"d":"1.02"},{"v":0.9859190463075498,"d":"0.986"},"H","negposneg",9,2570.618896,3174.585205,425.5886841,2712.668945,0,619.885437,2100.87793,10616.98047,1023.842346,6302.20752,0,0,5814.687988,601.3864746,1087.111572,5268.414551,4895.609863,5966.14502,6392.910645,6029.501953,6512.146973,null,131,"sodium-formate",null,null,1643,0.00012520012081198754,1]
[260.12360365191245,7.344914293333333,"C24H36N6O5S",1,"Lys-Met-Trp-Gly",0,0,"Peptides",0.8021265811115799,{"v":-185.91211770926736,"d":"-185.9"},null,null,"Lys-Met-Trp-Gly",0,"bp",{"$nulls":3},0.21,0.63,13128,"pos812",{"v":0.9855750609507603,"d":"0.99"},{"v":0.9716008456867639,"d":"0.972"},"Double-charge","posneg",12,9367.65918,2151.628174,7012.240723,10058.35645,6125.217773,2257.67041,7422.915039,13128.02148,3235.615234,5552.187988,5019.588379,7692.435547,9550.804688,3013.220215,7218.876953,6335.894043,9830.201172,9541.290039,11687.99512,7664.381348,10097.06543,null,812,"bp",null,1,"pos3786",0.000510853010347048,1]
[231.12938787410823,7.523905521666666,"C22H34N6O5",2,"His-Leu-Pro-Pro",0,0,"Peptides",-0.6365515479539252,{"v":-179.11036282321848,"d":"-179.1"},null,null,"His-Leu-Pro-Pro",0,"bp",{"$nulls":3},0.43,0.43,0,"pos943",{"v":0,"d":"0.00"},"ND","Double-charge","posneg",0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2451.861084,3458.19751,3373.023438,5529.67627,7673.797852,6635.229004,null,943,"bp",null,1,"pos3948"]
[169.14670293718726,5.297562711666667,"C10H19NO",2,"Nitramine",0,0,"KEGG",0.2538458921953055,{"v":-179.04431194326722,"d":"-179.0"},null,null,"[GL (18:0)] 1-octadecanoyl-rac-glycerol",-189.16156639999997,"fragment?",{"$nulls":3},0.45,0.45,50046,"pos281",{"v":1.1626553333887644,"d":"1.16"},{"v":0.31175444478336634,"d":"0.312"},"H","pos",12,41246.82031,36019.61328,31467.15234,45484.71094,42395.98047,35032.87891,36464.24219,37081.07422,37543.08594,50046.09375,36127.55469,40246.03516,41587.36328,42915.78906,33860.40234,48893.64063,64201.08984,86857.17969,123880.9766,127417.0234,176977.2031,null,281,"fragment?",null,null,"pos2725",0.462973173901729,1]
[281.2717882706928,1.541717929,"C18H35NO",1,"[FA (18:1)] 9Z-octadecenamide",0,0,"Metacyc_Lipidmaps_HMDB",-0.25501767401674297,{"v":-178.4529836198683,"d":"-178.5"},null,null,"Cephalothin",83.24959839999997,"potential bp",{"$nulls":3},0.14,0.14,10376,"pos258",{"v":1.0582446662845446,"d":"1.06"},{"v":0.4433721545731246,"d":"0.443"},"H","pos",12,8248.572266,8127.056641,9013.163086,10375.75977,9576.939453,8420.553711,9601.754883,8508.668945,10034.9375,9272.030273,7992.814453,9602.708984,12016.87109,10960.6377,12365.81836,10411.88672,10185.59961,11709.57715,14136.9209,12794.00781,14062.60059,"CONTAMINANTDB_0100",258,"potential bp",null,null,"pos2626",0.25477297542596994,0.24811095169775227]
[233.1086809294877,8.255593313333334,"C20H30N6O7",2,"Asp-Val-Pro-His",0,0,"Peptides",-0.5107936226684051,{"v":-154.3729954100767,"d":"-154.4"},null,null,"Asp-Val-Pro-His",0,"bp",{"$nulls":3},0.29,0.29,5271,"pos988",{"v":0,"d":"0.00"},{"v":0.20740491082564272,"d":"0.207"},"Double-charge","posneg",4,3730.218262,2250.429443,0,2497.325439,0,0,5270.510742,0,0,0,0,0,0,0,0,3220.481689,3266.385254,3288.51001,4889.864746,4775.104492,6344.854004,null,988,"bp",null,1,"pos3997",1.12644568937959,1]
[490.22061852730604,3.9677666549999997,"C19H34N6O7S",5,"Asn-Leu-Met-Asn",0,0,"Peptides",-0.7169679806073906,{"v":-152.0309501416484,"d":"-152.0"},0.6905617530219766,null,"1,4-Bis(2-ethylhexyl) sulfosuccinate",67.98700930000001,"sodium-formate",{"$nulls":3},{"v":0.1,"d":"0.10"},0.68,12556,"neg94",{"v":1.9362940228704613,"d":"1.94"},{"v":0.061703706438754426,"d":"0.062"},"H","neg",12,5811.58252,2199.966797,6879.81543,4618.601563,12556.16699,3979.891113,7888.146484,3241.133301,2802.032959,9106.024414,8190.148438,11537.8877,3965.285889,1219.70813,8896.552734,16689.93555,13578.70313,13548.16309,12848.75195,15736.20605,13780.64746,null,94,"sodium-formate",null,null,1392,2.3979412384181202,1]
[252.1031450996739,4.196557931666667,"C20H32N4O11",3,"Val-Glu-Glu-Glu",0,0,"Peptides",-0.931761799796936,{"v":-138.29052673242833,"d":"-138.3"},null,null,"Val-Glu-Glu-Glu",0,"bp",{"$nulls":3},0.12,0.87,17427,"neg473",{"v":1.2246110292254897,"d":"1.22"},{"v":0.521952888371354,"d":"0.522"},"Double-charge","neg",12,12129.98926,12390.05957,7248.891113,6746.421387,8380.510742,3769.916992,14823.62695,6285.587891,1809.855225,17426.67969,13858.21875,7619.695801,8732.911133,9049.833008,6097.504395,8386.435547,7698.563965,7508.529785,7344.752441,7026.99707,5669.105469,null,473,"bp",null,1,2505,0.17130603344078785,1]
[275.15223400922144,5.2016733466666665,"C16H21NO3",6,"Homatropine",0,0,"KEGG",0.3416626678462389,{"v":-122.25609743869053,"d":"-122.3"},{"$nulls":3},-111.03367650000001,"fragment?","x-FA",null,null,0.34,0.34,2901,"pos140",{"v":0.48447009849753747,"d":"0.48"},{"v":0.5265069577456225,"d":"0.527"},"H","pos",6,0,1394.91272,2579.59375,0,0,1468.031494,0,2901.058838,2893.168945,0,1925.529541,0,1303.318848,1030.443848,912.5415649,5221.217285,6610.353027,11018.60156,9171.165039,14141.95508,11024.37695,null,140,"fragment?",null,null,"pos1980",0.16068028229685194,1]
[230.00120246687092,2.621500021666667,"C9H8N2OCl2",1,"DCEBIO",0,0,"KEGG",-0.7284004632129828,{"v":-118.36332252445771,"d":"-118.4"},{"$nulls":3},46.005477299999995,"formic acid","xFA",null,null,0.07,0.12,39664,"neg222",{"v":0.9853339554134376,"d":"0.99"},{"v":0.8659032305613232,"d":"0.866"},"H","neg",12,33474.70703,38436.98438,35943.33594,31733.125,34890.55078,31855.29688,32335.77148,35095.28516,32293.79297,39663.91797,31003.78711,35605.51563,37528.28906,32893.02344,30704.57422,36660.26172,31637.44922,32073.03711,34448.10547,33199.02734,30629.63281,null,222,"formic acid",null,null,1951,0.011151648462042467,0.8668400463317089]
[186.06397628356476,8.716042654999999,"C7H10N2O4",1,"(S)-AMPA",0,0,"KEGG",-0.44993331942263076,{"v":-80.28548151991531,"d":"-80.3"},null,null,"[Fv Methyl,hydrox] 4,5-Methylenedioxy-6-hydroxyaurone",-95.98817200000002,"fragment?","-CH4O3S",null,null,0.18,1.27,25798,"neg208",{"v":0.9005480914915738,"d":"0.90"},{"v":0.9207136224793407,"d":"0.921"},"H","negpos",8,0,5052.755859,21516.7168,0,7931.17334,16938.19336,0,7783.448242,25798.33203,0,6337.921875,17589.16602,0,0,0,4535.336914,4640.868652,5185.412598,6083.924316,5128.724609,7029.275879,null,208,"fragment?",null,null,1901,0.003766932345255002,1]
[226.09705174109604,5.858572218333333,"C17H32N4O8S",1,"Met-Thr-Thr-Thr",0,0,"Peptides",0.051929464760186825,{"v":-70.69005258152872,"d":"-70.7"},null,null,"Met-Thr-Thr-Thr",0,"bp",null,null,"xNa+",0.25,1.24,46454,"neg329",{"v":0.9418725759520185,"d":"0.94"},{"v":0.9102090814110434,"d":"0.910"},"Double-charge","negnegpos",12,33914.84375,3891.194336,22011.24219,2423.52417,37291.87891,6327.841797,46453.88281,19938.69922,3300.287842,23345.47656,20584.38477,12410.39453,16604.60938,1310.502808,40640.40234,28535.04883,19554.51953,18533.35352,20256.46484,18853.43164,13221.76563,null,329,"bp",null,1,2228,0.005148501187513443,1]
[209.10278971530693,5.89596996,"C17H30N4O8",9,"Ala-Leu-Thr-Asp",0,0,"Peptides",-1.8664690846886498,{"v":-69.60737703622898,"d":"-69.6"},null,null,"Ala-Leu-Thr-Asp",0,"bp",{"$nulls":3},0.12,1.51,76630,"pos442",{"v":0.5437509493383056,"d":"0.54"},{"v":0.09668712952243033,"d":"0.097"},"Double-charge","posneg",12,7739.151367,10301.47754,5673.750488,14685.79883,4009.105957,2455.276855,4512.050293,76629.70313,2571.830322,5492.880371,3163.761719,4238.074219,3414.970947,1700.497681,8817.832031,12660.76563,11913.86914,12090.00391,15688.22266,13560.08691,11716.96777,null,442,"bp",null,1,"pos3166",1.9317324125914177,1]
[230.0012306668693,3.408181775,"C9H8N2OCl2",1,"DCEBIO",0,0,"KEGG",-0.6057925201980228,{"v":-67.96036494534428,"d":"-68.0"},null,null,"DCEBIO",0,"bp",{"$nulls":3},0.12,0.15,45757,"neg328",{"v":1.0177750578260887,"d":"1.02"},{"v":0.8574009564275297,"d":"0.857"},"H","neg",12,39243.125,38436.98438,37557.29688,35881.76953,41296.63672,36964.38672,36056.21094,39636.87891,36080.22656,45757.17188,35923.07031,35605.51563,39514.69922,35997.96484,34311.16406,46939.66406,36192.82813,37705.86719,34448.10547,39955.96875,36203.30078,null,328,"bp",null,1,2227,0.013702698923819204,1]
[298.154597368427,5.155729336666667,"C15H18N6O",1,"olomoucine",0,0,"Metacyc",1.299221605627564,{"v":-67.64894359536291,"d":"-67.6"},-2.1050495008264134,null,"olomoucine",0,"bp","xNa+",null,"x-FA",0.17,0.31,7617,"pos898",{"v":0.9399412373656002,"d":"0.94"},{"v":0.7817964472070815,"d":"0.782"},"H","posneg",12,5225.961426,4140.428223,7617.334961,4198.339355,5174.89209,4640.653809,4358.475098,5808.440918,4579.915527,4500.557129,5895.797363,5567.348633,6108.603027,9162.251953,6542.572754,4972.367188,7773.268066,5739.583984,7584.182617,7001.819824,7682.993164,null,898,"bp",null,1,"pos3893",0.0312747802257326,1]
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[200.11602755044663,7.22254526,"C18H32N4O6",4,"Ala-Leu-Thr-Pro",0,0,"Peptides",-0.3120665440816095,{"v":-38.45534558823934,"d":"-38.5"},null,null,"Ala-Leu-Thr-Pro",0,"bp",{"$nulls":4},1.23,10892,"pos864",{"v":1.301744959014969,"d":"1.30"},{"v":0.8000075069467303,"d":"0.800"},"Double-charge","posneg",14,0,3278.54834,7284.662109,0,3602.088379,5915.753906,0,3432.197266,7550.997559,0,2858.771973,10891.83398,0,0,0,1813.718262,1662.778442,1815.033325,1948.583618,2129.401855,1624.189941,null,864,"bp",null,1,"pos3852",0.024974271398966536,1]
[180.0648720456394,6.140157935,"C7H8N4O2",3,"1,7-Dimethylxanthine",0,"TBR","KEGG_Metacyc_HMDB",0.7888586699849606,{"v":-36.078845349181805,"d":"-36.1"},null,null,"1,7-Dimethylxanthine",0,"bp",null,-2.5,"xC13",0.13,0.22,99269,"neg225",{"v":1.0307343205748454,"d":"1.03"},{"v":0.8528976764671002,"d":"0.853"},"H","neg",12,64723.41016,59361.07031,88805.70313,95073.92188,82195.3125,99268.64063,90509.34375,89893.79688,66457.02344,82716.125,74994.08594,61723.00781,91756.86719,105874.2266,95492.57813,74294.8125,68695.77344,85528.09375,70121.96094,69304.07031,56930.75,null,225,"bp",null,1,1968,0.01326149947779914,1]
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[173.14149055709024,15.752338131666667,"C9H19NO2",4,"Muscarine",0,0,"KEGG",-0.5165881564736183,{"v":-29.535122927365247,"d":"-29.5"},{"$nulls":3},-18.010761899999977,"minus h2o",{"$nulls":3},0.07,0.38,6775,"pos61",{"v":0.8965638165826285,"d":"0.90"},{"v":0.6538667362795938,"d":"0.654"},"H","pos",12,5160.072754,5242.025391,5468.241699,6635.438477,3261.271973,4481.223633,6531.685547,4082.241455,3270.167969,6774.924805,4165.639648,3288.208008,6524.813965,6725.853027,6715.361328,11413.64063,9890.477539,11127.08301,11564.16406,11306.64648,10138.74219,null,61,"minus h2o",null,null,"pos1317",0.09032923740590529,0.17861850777748484]
[153.99348502862864,9.15702001,"C3H6O5S",1,"3-sulfopropanoate",0,0,"Metacyc",-0.6816605652167722,{"v":-28.932274630746956,"d":"-28.9"},null,null,"3-sulfopropanoate",0,"bp",{"$nulls":3},0.15,1.29,12281,"neg533",{"v":0.44779376969203244,"d":"0.45"},{"v":0.13925843030782134,"d":"0.139"},"H","neg",11,2315.673584,2967.387695,4402.571777,1500.639526,1584.257935,435.0322266,1492.919678,12280.85938,1017.955688,2414.812744,1922.353394,0,2212.669922,1705.195557,11053.66895,3950.092773,3447.862061,3796.27124,3895.017822,5229.823242,3971.583984,null,533,"bp",null,1,2577,1.1482231202096043,1]
[687.5220308902401,5.866857633333334,"C38H74NO7P",7,"PC(14:1(9Z)/P-16:0)",0,0,"KEGG_HMDB",2.5757632996084654,{"v":-27.836747859497223,"d":"-27.8"},{"$nulls":3},-44.05710590000001,"fragment?",{"$nulls":4},0.91,7848,"pos296",{"v":0.905932847673441,"d":"0.91"},{"v":0.8982760235867463,"d":"0.898"},"H","posneg",11,7522.875488,7029.036621,0,7847.92334,5484.041992,0,6297.772461,5915.403809,0,7812.444336,5370.61084,0,0,0,0,0,2295.831299,1168.377808,0,1253.089966,0,null,296,"fragment?",null,null,"pos2796",0.006181450297088986,1]
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[243.12217660358553,19.9463331,"C10H17N3O4",2,"Ala-Gly-Pro",0,0,"Peptides",1.0965838157474705,{"v":-9.681602421937914,"d":"-9.7"},null,null,"L-Citrulline",68.02641789999998,"potential bp","C4H4O",null,null,{"v":0.2,"d":"0.20"},1.24,13696,"pos178",{"v":1.3541274123860016,"d":"1.35"},{"v":0.7741771736313457,"d":"0.774"},"H","pos",8,0,4065.529541,8610.855469,0,4466.088867,6528.973145,0,4506.191895,10945.63379,0,3469.104492,13696.33594,0,0,0,3060.578125,3208.332764,3975.134277,4066.813721,2426.736084,2824.007324,null,178,"potential bp",null,null,"pos2221",0.03232877171381264,1]
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[600.3663559021297,5.094906325,"C35H52O8",1,"Phorbol 12-tiglate 13-decanoate",0,0,"KEGG",0.22636537912815263,{"v":-7.950954328880616,"d":"-8.0"},{"$nulls":3},-73.08824900000002,"fragment?","-C4H11N",null,null,0.15,0.71,22723,"pos566",{"v":0.8014033678890501,"d":"0.80"},{"v":0.6424681399717871,"d":"0.642"},"H","posneg",12,20351.29883,16162.1377,7769.194336,22723.13477,4810.759766,10763.84082,21311.50781,14598.92969,13425.48145,20791.03516,6518.44873,8178.765625,15536.32227,3492.926025,2314.862793,13229.56836,12602.08496,12749.8457,12604.38574,9926.518555,9193.727539,null,566,"fragment?",null,null,"pos3403",0.08427265686598141,1]
[244.1211575442137,5.960386948333333,"C14H16N2O2",3,"Etomidate",0,0,"KEGG",-0.09198619265085342,{"v":-6.669870554424408,"d":"-6.7"},{"$nulls":3},33.98432510000001,"potential bp",{"$nulls":3},0.05,1.38,35488,"pos331",{"v":1.5901000961545206,"d":"1.59"},{"v":0.7116834819371858,"d":"0.712"},"H","posneg",8,0,5327.555664,20616.44141,0,8595.77832,16540.61328,0,6538.920898,20861.79883,0,5765.712402,35487.83984,0,0,0,5127.976074,4673.897461,4471.009277,4633.595703,4650.868652,4707.999512,null,331,"potential bp",null,null,"pos2913",0.05457344237762269,1]
[190.05887978617807,18.3544403,"C6H10N2O5",5,"Asp-Gly",0,0,"Peptides",-0.4746621558753211,{"v":-6.117497984956349,"d":"-6.1"},{"$nulls":3},-63.094942799999984,"fragment?",{"$nulls":3},0.22,1.23,12351,"pos155",{"v":1.3037719326456318,"d":"1.30"},{"v":0.80401617081458,"d":"0.804"},"H","pos",8,0,2550.657715,9747.492188,0,5962.9375,5892.82666,0,4351.831543,7525.280273,0,3683.414307,12350.56836,0,0,0,3050.424072,4250.826172,3957.296143,2883.217285,2470.776855,2679.505371,null,155,"fragment?",null,null,"pos2104",0.02358279518068803,1]
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[685.4699288434451,5.878361715,"C37H68NO8P",6,"PE(14:0/18:3(6Z,9Z,12Z))",0,0,"KEGG_HMDB",2.4346024853575727,{"v":-2.069254851902226,"d":"-2.1"},null,null,"[PE (16:1/16:1)] 1,2-di-(9Z-hexadecenoyl)-sn-glycero-3-phosphoethanolamine",-2.013634100000104,"double bond","-H2",{"$nulls":3},0.96,7923,"pos373",{"v":0.5013411888979646,"d":"0.50"},{"v":0.4458441096437218,"d":"0.446"},"H","posneg",10,0,5045.660645,6282.070313,0,4476.543457,7922.845215,0,4166.768555,5226.817383,0,2737.213135,2941.844971,0,0,0,1034.585449,1054.578247,0,0,0,0,null,373,"double bond",null,null,"pos3029",0.25740015936223504,1]
[203.09061798155503,21.5280596,"C7H13N3O4",3,"Ala-Asn",0,0,"Peptides",0.03930048592859828,{"v":-1.815374611740894,"d":"-1.8"},{"$nulls":3},-40.04241519999999,"fragment?",{"$nulls":4},1.16,8477,"pos472",{"v":1.280657481457065,"d":"1.28"},{"v":0.801691499372819,"d":"0.802"},"H","posneg",14,0,2866.523438,5874.827148,0,2749.692139,5238.453125,0,2774.294922,7513.343262,0,2717.782471,8476.893555,0,0,0,1938.097168,2478.575684,2616.113281,2930.075928,2520.564697,2717.354004,null,472,"fragment?",null,null,"pos3216",0.024438099074303478,1]
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[127.03813548860873,7.661899989999999,"C4H5N3O2",2,"5-Amino-4-imidazole carboxylate",0,"TBR","KEGG_Metacyc",-0.35037803567864,{"v":-0.08824807684261532,"d":"-0.1"},{"$nulls":3},-30.98091389999999,"fragment?",{"$nulls":4},0,2782,"neg404",{"v":0,"d":"0.00"},{"v":0.42264973086120283,"d":"0.423"},"H","neg",3,2781.810791,0,0,0,0,0,0,2578.789063,0,0,0,0,5232.657227,5647.577637,5399.868652,0,0,0,0,0,2210.364502,null,404,"fragment?",null,null,2391,0.33333333333333337,0.19547498594716134]
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[211.09582015351842,8.87072267,"C9H13N3O3",1,"Zalcitabine",0,0,"KEGG",0.6165616290170249,{"v":0.9531195550823082,"d":"1.0"},null,null,"Zalcitabine",0,"bp",{"$nulls":3},0.14,1.3,30605,"pos609",{"v":1.1942842552266635,"d":"1.19"},{"v":0.8679362289272967,"d":"0.868"},"H","posneg",8,0,8503.977539,21099.23438,0,7430.134277,11661.0293,0,8151.129883,30605.16797,0,6324.960449,29029.68945,0,0,0,5279.873047,6814.836426,6641.630371,6503.47998,7749.943359,7795.989746,null,609,"bp",null,1,"pos3474",0.010631038892968219,1]
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[440.29011780291023,5.066263520000001,"C26H39F3O2",1,"[ST (2:0/2:0/2:0)] (5Z,7E)-(3S)-26,26,26-trifluoro-27-nor-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol",0,0,"Lipidmaps",-0.2321129919382925,{"v":1.3079367020371764,"d":"1.3"},null,null,"[ST (3:0)] (5Z,7E)-(1S,3R,24R)-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,24-triol",21.981921699999987,"2M+Na","xNa+",-5.1,"xC13",0.11,0.77,451211,"pos109",{"v":0.9961023554770407,"d":"1.00"},{"v":0.9941835589243607,"d":"0.994"},"H","pos",12,315359.9375,85276.02344,129756.4922,152804.8906,451211.0938,112522.6641,402040.875,193242.875,116206.5234,70472.3125,243589.25,214263.6094,119605.7188,16124.42676,60129.49609,484931.875,495960.4375,458785.9375,588022,433924.3125,475589.5313,null,109,"2M+Na",null,1,"pos1724",2.022487138589212e-05,1]
[704.5748925753987,5.106947616666667,"C47H76O4",1,"[ST (20:4)] cholest-5-en-3beta-yl (15S-hydroperoxy-5Z,8Z,12E,14Z-eicosatetraenoate)",0,0,"Lipidmaps",0.7558824255701829,{"v":2.094159264873609,"d":"2.1"},null,null,"[ST (20:4)] cholest-5-en-3beta-yl (15S-hydroperoxy-5Z,8Z,12E,14Z-eicosatetraenoate)",0,"bp","xNa+",{"$nulls":3},0.77,42596,"pos530",{"v":0.4854283092098508,"d":"0.49"},{"v":0.12507722865020782,"d":"0.125"},"H","posneg",18,36775.78906,23584.69531,32293.95508,10812.50195,42595.82031,28876.26367,26120.71289,24959.54297,35306.41797,11438.1123,27887.5332,5651.442383,37912.45703,47019.30469,30942.72461,4473.222168,3876.729248,2107.242676,1534.165649,2131.074219,1593.881958,null,530,"bp",null,1,"pos3332",1.4183272762657333,0.029182438195588654]
[188.10476616528481,5.588341268333334,"C9H16O4",2,"Azelaic acid",0,0,"KEGG_Metacyc_Lipidmaps_HMDB",-0.4988424996584141,{"v":2.672682179120066,"d":"2.7"},-0.4988424996584141,null,"Azelaic acid",0,"bp",{"$nulls":3},0.06,1.19,24062,"neg429",{"v":1.084521159098638,"d":"1.08"},{"v":0.7975564875618171,"d":"0.798"},"H","neg",12,5823.51709,7271.222656,8426.388672,11171.96289,6621.126953,2525.479492,4702.085449,24061.87305,1755.315186,11769.06152,5852.983887,5718.07373,7577.959961,2635.806885,13988.68457,9807.37793,8553.788086,10159.49316,9515.961914,9398.780273,10129.31934,null,429,"bp",null,1,2433,0.02695352730602908,1]
[122.03677286383466,5.83214448,"C7H6O2",6,"Benzoate",0,"TBR","KEGG_Metacyc_HMDB",-0.05847552404595026,{"v":2.6786000000000083,"d":"2.7"},null,null,"Phthalate",-43.989701899999986,"CO2","x-CO2",null,"x-H2O",0.11,0.73,23097,"neg159",{"v":0.9829367634022459,"d":"0.98"},{"v":0.972566130587497,"d":"0.973"},"H","neg",12,7657.400879,6505.151367,22321.47852,9180.12207,10558.03906,7998.449219,7651.683105,23097.18164,9602.488281,9309.307617,10483.85449,16068.33301,3894.695068,4132.348633,16572.72461,17662.99023,19621.75,19435.69141,18867.50781,16638.82813,14677.83203,null,159,"CO2",null,null,1743,0.00047426869020492194,1]
[266.10123853596286,19.676987999999998,"C11H14N4O4",1,"8-Oxodeoxycoformycin",0,0,"KEGG",-1.020152041729408,{"v":3.399506783368169,"d":"3.4"},null,null,"Ala-Ala-Ala",34.97940489999999,"potential bp",{"$nulls":4},1.27,16873,"pos497",{"v":1.510460172936079,"d":"1.51"},{"v":0.7188339692766852,"d":"0.719"},"H","posneg",14,0,3135.392822,10672.7373,0,4143.036621,6909.323242,0,4211.907715,10187.13672,0,3984.034912,16872.5957,0,0,0,3023.435791,3494.313965,2175.358643,2843.784912,2950.005615,2761.63501,null,497,"potential bp",null,null,"pos3271",0.051173982133821246,0.815278314650174]
[322.1781027185456,5.417653211666666,"C18H26O5",2,"alpha-Zearalanol",0,0,"KEGG",0.22570918877940202,{"v":4.420482060049168,"d":"4.4"},{"$nulls":3},-18.010624699999994,"minus h2o","x-H2O",null,null,0.14,1.73,23880,"pos168",{"v":0.6695642915642789,"d":"0.67"},{"v":0.7080475982401964,"d":"0.708"},"H","pos",8,19973.16211,14320.69434,1370.538696,22617.60156,0,0,17974.1543,13192.89941,2811.870605,23879.60547,0,0,32158.10938,1412.861084,0,19411.10742,19059.99219,18453.80859,24827.71875,16919.60547,19482.48828,null,168,"minus h2o",null,null,"pos2172",0.05490944166536844,1]
[719.547842814814,7.885920558333334,"C39H78NO8P",22,"[PC (15:0/16:0)] 1-pentadecanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine",0,0,"KEGG_Lipidmaps_HMDB",1.85229749729637,{"v":4.893792113154346,"d":"4.9"},null,null,"[PC (14:0/18:1)] 1-tetradecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine",-11.999390500000004,"fragment?",{"$nulls":3},0.63,1.02,23142,"pos175",{"v":0.4866196694089336,"d":"0.49"},{"v":0.43786356435074314,"d":"0.438"},"H","pos",8,17564.72461,23142.47461,0,6344.249512,13471.95508,0,13086.01563,16845.91602,0,8282.404297,11526.51953,0,0,0,0,5802.247559,8404.12793,7962.407227,5104.67627,0,2911.409424,null,175,"fragment?",null,null,"pos2210",0.2678088552876927,1]
[677.4997982991804,7.923498980000001,"C36H72NO8P",20,"[PC (14:0/14:0)] 1,2-ditetradecanoyl-sn-glycero-3-phosphocholine",0,0,"KEGG_Lipidmaps_HMDB",0.36649356646894377,{"v":5.344848040858846,"d":"5.3"},null,null,"[PC (14:0/14:0)] 1,2-ditetradecanoyl-sn-glycero-3-phosphocholine",0,"bp",{"$nulls":3},0.24,1.32,83048,"pos431",{"v":0.3118432690259744,"d":"0.31"},{"v":0.426286607703414,"d":"0.426"},"H","posneg",10,5134.694336,83047.75781,17458.03516,0,61472.69922,12243.76758,4505.077148,46893.08594,12033.53906,0,26859.63086,6083.644043,0,0,0,12305.83301,16191.99121,18221.0293,13862.76172,12874.82227,8727.422852,null,431,"bp",null,1,"pos3147",0.3007625009646037,1]
[74.08433498227899,36.083777866666665,"C3H10N2",2,"1,3-Diaminopropane",0,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",-0.8776170412656864,{"v":5.972915907978467,"d":"6.0"},null,null,"1,3-Diaminopropane",0,"bp",{"$nulls":3},0.27,1.44,45037,"pos537",{"v":27.296006837305978,"d":"27.30"},{"v":0.35126297165095854,"d":"0.351"},"H","posneg",5,0,0,1918.653931,13878.56836,0,1845.264038,0,0,0,7334.383789,0,45037.20703,12884.19043,0,0,13689.84082,10157.99121,10652.54688,7239.121094,8137.464355,6843.94043,null,537,"bp",null,1,"pos3345",0.48333668332167246,1]
[222.1983254928417,5.171752373333334,"C15H26O",36,"[PR] Nerolidol",0,"TBR","KEGG_Metacyc_Lipidmaps",-0.2003036533085006,{"v":7.724600548907096,"d":"7.7"},null,null,"(+)-12-(2-Cyclopenten-1-yl)-2-dodecanone",-28.03132210000001,"natural alkane chains","-C2H4",null,null,{"v":0.2,"d":"0.20"},0.46,6669,"pos962",{"v":0.8660730201149237,"d":"0.87"},{"v":0.6217594740076828,"d":"0.622"},"H","posneg",12,4976.722656,4916.258789,5231.061035,5060.080078,4780.961426,3949.179443,5509.717773,5829.722656,4733.73291,3546.344727,6668.5,2883.68042,2960.529541,4799.060547,5312.237305,3953.415039,5032.573242,4979.912598,5106.208496,6734.302734,6518.881348,null,962,"natural alkane chains",null,null,"pos3970",0.11082765997588431,1]
[300.20899531507274,5.141471823333333,"C20H28O2",25,"[PR] Tretinoin/All-Trans Retinoic Acid",0,"TBR","KEGG_Metacyc_Lipidmaps_HMDB",0.21756537752769295,{"v":8.138763246893921,"d":"8.1"},{"$nulls":3},-92.08235179999997,"fragment?","x-H2O",{"$nulls":3},0.94,6609,"pos545",{"v":0.8052722816770943,"d":"0.81"},{"v":0.7824193723909623,"d":"0.782"},"H","posneg",12,5969.024902,4338.21582,0,5215.285156,4422.853027,0,6609.467773,4017.161377,0,4050.081055,4250.054199,0,0,0,695.6658325,3177.808594,1710.927124,1970.715332,0,1657.216309,0,null,545,"fragment?",null,null,"pos3359",0.02931449726282175,1]
[294.18302239188415,5.21983892,"C17H26O4",3,"[6]-Gingerol",0,0,"KEGG_HMDB",-0.2978012963904707,{"v":8.602413228417161,"d":"8.6"},-0.2978012963904707,null,"[6]-Gingerol",0,"bp",null,-2.3,"x-H2OxC13",0.07,1.49,231648,"neg131",{"v":1.2266598089212182,"d":"1.23"},{"v":0.8561219962466184,"d":"0.856"},"H","negnegpos",12,52107.62891,60243.19141,7188.18457,60394.43359,6139.702637,8417.203125,44998.01172,231648.0781,12799.82324,132985.0469,6370.785645,7277.860352,96430.74219,6771.949219,16265.87793,104634.0469,114762.8984,115643.8359,130082.0625,117848.0703,124724.4141,null,131,"bp",null,1,1639,0.013323546552936912,1]
[142.07425978065945,16.531738038333334,"C6H10N2O2",1,"Ectoine",0,"TBR","KEGG_Metacyc",0.20961336868863145,{"v":9.197356230015307,"d":"9.2"},null,null,"Ectoine",0,"bp",{"$nulls":3},0.14,1.25,353564,"pos224",{"v":1.1742528965924641,"d":"1.17"},{"v":0.8815459485624322,"d":"0.882"},"H","pos",12,5171.644043,77070.60938,292032.625,4573.839355,80837.02344,234426.8281,4029.539795,86379.17188,326576,3958.74292,81971.11719,353563.5,2627.66333,3121.121582,3115.894043,39969.23438,47929.65625,52815.16797,49966.30859,46398.38281,36534.52344,null,224,"bp",null,1,"pos2463",0.008445941510642995,1]
[378.2406469510754,5.381786301666667,"C22H34O5",5,"[FA trihydroxy(4:0)] 8S,10R,14S-trihydroxy-4Z,12E,16Z,19Z-neuroprostatetraenoic acid-cyclo[7R,11R]",0,0,"Lipidmaps",0.07125378356652291,{"v":9.677235975593826,"d":"9.7"},{"$nulls":3},38.05192199999999,"potential bp","x-H2O",-1.6,"xC13",0.07,1.68,44502,"pos168",{"v":0.8151014501213109,"d":"0.82"},{"v":0.8499219551150897,"d":"0.850"},"H","pos",9,32837.42969,24906.52344,0,40273.24219,876.9418945,0,29932.12695,22239.80078,4682.256836,44502.375,0,2564.804932,52765.28516,722.0517578,0,31553.02539,35014.27734,33515.19922,37908.71094,31280.14648,35038.65234,null,168,"potential bp",null,1,"pos2170",0.013799001023081146,1]
[156.01864516703108,13.525385683333333,"C3H9O5P",2,"Propane-1,2-diol 1-phosphate",0,0,"KEGG_Metacyc",-0.7360201658635583,{"v":10.8856121816651,"d":"10.9"},null,null,"Propane-1,2-diol 1-phosphate",0,"bp",{"$nulls":4},1.22,13565,"neg511",{"v":0.3527535602996638,"d":"0.35"},{"v":0.3858770800837298,"d":"0.386"},"H","neg",18,2378.255615,2048.876465,11687.08594,1953.73584,1399.758667,13564.99609,1523.540771,1983.434692,1934.198608,1743.086914,2152.453369,1788.807495,13630.79102,13403.68359,12296.10938,2439.452393,2971.915039,2275.408447,2451.841797,2666.300781,2502.49292,null,511,"bp",null,1,2553,0.40298700330874626,0.39768396364702435]
[265.042144478901,6.273588731666666,"C12H9ClFN3O",1,"F-PU",0,0,"Metacyc",1.2242553827268148,{"v":10.935603261938493,"d":"10.9"},{"$nulls":3},129.16998669999998,"potential bp","xMSnoise",{"$nulls":3},0,0,"neg364",{"v":0,"d":"0.00"},"ND","H","neg",0,0,0,0,0,0,0,0,0,0,0,0,0,3164.753906,7623.708008,4808.554688,0,0,0,0,0,0,null,364,"potential bp",null,null,2323]
[99.10478401088331,15.51384287,"C6H13N",1,"Cyclohexylamine",0,0,"KEGG_Metacyc",-0.16133544657359788,{"v":11.118621774754994,"d":"11.1"},null,null,"Cyclohexylamine",0,"bp",{"$nulls":4},0.51,5512,"pos690",{"v":1.0681613212663463,"d":"1.07"},{"v":0.7053408978927473,"d":"0.705"},"H","posneg",18,2124.555664,1790.084229,2452.956787,2746.737061,2167.736816,5511.562988,2184.368408,2470.311768,2007.057129,2857.430176,1990.276611,1953.913696,20881.86328,20621.4707,19861.06055,2514.513428,2138.05835,2085.406738,2438.557617,2514.675049,2147.349121,null,690,"bp",null,1,"pos3602",0.056347779547297534,0.17611348967985174]
[242.11967992561773,23.659212233333335,"C19H32N8O7",1,"Asn-Lys-Ser-His",0,0,"Peptides",-0.08291096012812103,{"v":11.23964824824888,"d":"11.2"},null,null,"Asn-Lys-Ser-His",0,"bp","xFA",{"$nulls":3},0.95,7798,"neg618",{"v":1.0367383820799554,"d":"1.04"},{"v":0.9636225261432608,"d":"0.964"},"Double-charge","neg",8,4651.097168,0,7798.137695,5494.594238,0,6054.483887,0,0,6202.89502,5877.844727,0,7028.754883,2696.675293,3000.011963,3623.358154,4048.871094,0,0,0,0,0,null,618,"bp",null,1,2685,0.0007851110297256112,1]
[704.5820584268276,8.452934866666666,"C39H81N2O6P",1,"[SP (16:0)] N-(hexadecanoyl)-sphinganine-1-phosphocholine",0,0,"Lipidmaps",-0.8679923697390008,{"v":11.273420198994708,"d":"11.3"},null,null,"[SP (16:0)] N-(hexadecanoyl)-sphinganine-1-phosphocholine",0,"bp",null,-13.7,"xC13",0.57,1.73,2270144,"pos59",{"v":0.1818391594364894,"d":"0.18"},{"v":0.5007570745323229,"d":"0.501"},"H","pos",5,2270143.75,0,0,1165720.125,360134.9688,0,1528969.375,0,0,412801.0313,0,0,0,0,0,637786.8125,613177.0625,398220.5625,274020.5938,191450.875,129854.8906,null,59,"bp",null,1,"pos1306",0.21598732899080958,1]
[292.2039461099257,5.066796366666667,"C18H28O3",15,"12-OPDA",0,"TBR","KEGG_Metacyc",0.3631366302732656,{"v":11.532505563519246,"d":"11.5"},{"$nulls":3},-282.2923735,"fragment?","-C19H38O",{"$nulls":3},0.88,5454,"pos620",{"v":1.062310425168293,"d":"1.06"},{"v":0.9360692288101216,"d":"0.936"},"H","posneg",8,4670.682129,4474.533691,0,4537.354004,4135.216797,0,5453.68457,4516.679199,0,4884.422852,4830.635254,0,0,0,583.4074707,0,0,0,0,0,0,null,620,"fragment?",null,null,"pos3501",0.0024304302031855148,1]
[310.2508466144775,5.051953078333333,"C19H34O3",1,"Methoprene",0,0,"KEGG",0.1502477215081897,{"v":11.792427615021662,"d":"11.8"},{"$nulls":3},-229.27895040000004,"fragment?",{"$nulls":4},1.11,8355,"pos198",{"v":0.5451875147483147,"d":"0.55"},{"v":0.5666704048745993,"d":"0.567"},"H","pos",11,8355.092773,3028.512939,0,8018.476563,3460.37207,0,6028.94873,3230.409668,0,3334.491699,2871.708008,0,0,0,0,2577.7229,1750.313721,1754.813354,0,0,0,null,198,"fragment?",null,null,"pos2312",0.14078725230680542,1]
[124.06368854262843,12.330899968333334,"C6H8N2O",2,"Methylimidazole acetaldehyde",0,"TBR","KEGG_HMDB",0.2300643634273854,{"v":11.947856746257955,"d":"11.9"},0.2300643634273854,null,"Methylimidazole acetaldehyde",0,"bp",{"$nulls":3},0.11,0.39,8902,"pos870",{"v":1.2080620664713522,"d":"1.21"},{"v":0.5078719370802085,"d":"0.508"},"H","posneg",12,4987.397461,4549.043945,8901.892578,6995.826172,7977.672363,8578.745117,8446.866211,7534.478027,7309.494629,8880.796875,8059.54541,5334.30957,10530.98535,10124.94922,10452.62891,6816.237305,7016.586914,8578.453125,8141.559082,9144.699219,8285.536133,null,870,"bp",null,1,"pos3858",0.17793366532981075,1]
[243.18352490002178,5.542351593333334,"C13H25NO3",1,"N-Undecanoylglycine",0,0,"HMDB",0.34911922693286845,{"v":11.976126702204288,"d":"12.0"},null,null,"N-Undecanoylglycine",0,"bp",null,null,"x-H2OxNa+",0.11,0.87,20018,"pos705",{"v":0.9491529755148906,"d":"0.95"},{"v":0.913257033966619,"d":"0.913"},"H","posnegneg",12,8941.150391,4235.689941,2713.356689,8983.873047,3705.878418,2874.783936,8449.137695,20017.60742,2345.777344,7578.497559,3008.177979,4495.552246,5243.129883,1637.88855,3333.515137,10014.98828,7724.706543,7921.48584,8253.693359,7908.713379,7366.906738,null,705,"bp",null,1,"pos3625",0.0045405780037165566,1]
[259.15316124613156,17.548416366666668,"C11H21N3O4",5,"Leu-Ala-Gly",0,0,"Peptides",-0.18812754612420024,{"v":12.204786154609378,"d":"12.2"},{"$nulls":3},5.999305399999997,"potential bp",{"$nulls":3},0.17,1.46,203981,"pos160",{"v":1.7658197484039861,"d":"1.77"},{"v":0.6746661028716965,"d":"0.675"},"H","posneg",12,1543.44165,25798.61719,102218.8125,661.7444458,37502.89453,88836.4375,1317.63855,31962.7832,111154.7656,849.1139526,23950.85938,203981.1719,0,0,0,17731.33984,16894.3125,23109.97266,24887.69727,24269.79883,25459.64453,null,160,"potential bp",null,null,"pos2119",0.07230392206228349,1]
[330.24039615636883,5.366920885,"C18H34O5",10,"[FA trihydroxy(18:1)] 9S,12S,13S-trihydroxy-10E-octadecenoic acid",0,0,"KEGG_Lipidmaps_HMDB",-0.677819740443996,{"v":13.810276417705332,"d":"13.8"},{"$nulls":3},-21.982298500000013,"2M+Na","-Na",null,null,0.13,1.46,8788,"pos704",{"v":0.24488133200323112,"d":"0.24"},{"v":0.27852479175673234,"d":"0.279"},"H","posnegneg",8,998.9923096,2322.804932,6599.896973,1339.921753,1020.877258,0,1086.047974,8788.488281,0,0,2429.637695,0,0,1805.628296,6648.038574,4646.493652,6564.014648,5644.612793,5104.482422,5034.130371,5062.627441,null,704,"2M+Na",null,null,"pos3624",0.5918883590348099,1]
[318.21945302887656,5.093523305000001,"C20H30O3",50,"Leukotriene A4",0,"TBR","KEGG_Metacyc_Lipidmaps_HMDB",-0.11618118645524826,{"v":13.90881006782883,"d":"13.9"},{"$nulls":3},-256.2768635,"fragment?","-C17H36O",null,"x-H2O",null,0.93,7528,"pos620",{"v":0.7805640916646466,"d":"0.78"},{"v":0.7552483437188235,"d":"0.755"},"H","posneg",10,6525.298828,7527.921875,0,5769.897949,5810.512207,0,6826.60791,5834.15918,0,6739.932617,4229.506836,0,0,0,0,3011.736816,1833.910034,0,0,0,0,null,620,"fragment?",null,null,"pos3499",0.03732105898208016,1]
[250.22964662222677,5.134284235,"C17H30O",1,"(+)-12-(2-Cyclopenten-1-yl)-2-dodecanone",0,0,"KEGG",-0.09342523235715108,{"v":13.987577362953834,"d":"14.0"},null,null,"(+)-12-(2-Cyclopenten-1-yl)-2-dodecanone",0,"bp","x-FA",null,null,0.36,0.36,6882,"pos962",{"v":0.677080410517131,"d":"0.68"},{"v":0.44798524639614656,"d":"0.448"},"H","posneg",11,4466.146484,4177.056641,4632.54541,3495.887207,4937.282227,4416.456055,6882.399414,4048.990723,4635.109375,3995.26001,4993.489258,0,2294.91626,3818.203857,5211.47998,2815.539063,3569.662109,4263.195313,4130.382813,7079.480469,6544.937012,null,962,"bp",null,1,"pos3969",0.2902533603375854,1]
[254.26099369298993,5.0763373000000005,"C17H34O",4,"[FA methyl(16:1)] 14-methyl-8-hexadecen-1-ol",0,0,"Lipidmaps",0.09318375300883666,{"v":14.796635188364737,"d":"14.8"},0.1128485874086551,null,"[FA methyl(16:1)] 14-methyl-8-hexadecen-1-ol",0,"bp",{"$nulls":3},0.22,0.82,6831,"pos974",{"v":0.9726684842739372,"d":"0.97"},{"v":0.9586099827264722,"d":"0.959"},"H","posneg",12,2877.444824,4089.269043,4259.715332,3955.257568,3798.436279,6242.907227,4695.111328,4510.177246,4805.645996,3129.97168,6831.360352,958.2618408,3335.891846,5377.162598,6489.904297,2840.904541,3305.344238,3573.453369,3869.046875,4759.624512,5087.01416,null,974,"bp",null,1,"pos3982",0.0011144773245707256,1]
[216.14750662110325,13.877666751666668,"C10H20N2O3",1,"Val-Val",0,0,"Peptides",0.5395442890108985,{"v":15.012719310716776,"d":"15.0"},null,null,"Val-Val",0,"bp",{"$nulls":3},0.17,1.35,176672,"pos308",{"v":1.140936116484223,"d":"1.14"},{"v":0.9088732667674376,"d":"0.909"},"H","posneg",12,2706.003662,30798.31641,149428.0156,1843.785278,37798.57813,112823.3047,2881.405273,39072.83594,143243.6094,2365.307861,29677.11328,176671.6875,1676.716675,2575.903076,1840.575806,16894.67969,28168.1543,25475.60547,24538.42969,28981.54688,26602.65234,null,308,"bp",null,1,"pos2860",0.004972008959469289,1]
[302.22475226850025,5.150237698333333,"C20H30O2",43,"[FA (20:5)] 5Z,8Z,11Z,14Z,17Z-eicosapentaenoic acid",0,"TBR","KEGG_Metacyc_Lipidmaps_HMDB",0.5700015745399187,{"v":16.283269440434644,"d":"16.3"},null,null,"7alpha-Hydroxycholest-4-en-3-one",-98.10936659999999,"fragment?",{"$nulls":4},0.96,6744,"pos167",{"v":0.7044602856511046,"d":"0.70"},{"v":0.6791625095279783,"d":"0.679"},"H","pos",14,5737.280762,3571.516846,0,5383.339355,4946.855469,0,6743.854492,3873.269043,0,4006.637939,2551.040283,0,0,0,1008.674866,3543.649414,3098.029053,1486.60083,1922.401733,1852.44043,1876.227661,null,167,"fragment?",null,null,"pos2160",0.06723896879187706,1]
[255.2562244060835,5.211261156666667,"C16H33NO",1,"Palmiticamide",0,0,"Metacyc_HMDB",0.05643775025775302,{"v":16.3233384171667,"d":"16.3"},null,null,"[FA (18:1)] 9Z-octadecenamide",-26.015701199999995,"fragment?","-C2H2",null,"x-NH3",0.16,0.39,12401,"pos555",{"v":1.3822121418754392,"d":"1.38"},{"v":0.27709546681872743,"d":"0.277"},"H","posneg",12,5540.514648,4668.435059,8412.441406,10664.63867,12400.55273,5277.361816,6380.191406,8760.149414,6003.689941,7963.70752,11403.53809,6371.467285,7094.008789,3859.185059,4617.184082,7088.43457,8879.895508,10299.73828,7685.660156,6907.344727,7653.292969,null,555,"fragment?",null,null,"pos3377",0.5384771329778367,1]
[238.22960625164077,5.180988106666666,"C16H30O",11,"2-trans-Hexadecenal",0,0,"KEGG_Metacyc_Lipidmaps",-0.2675919598805814,{"v":16.62682505106464,"d":"16.6"},null,null,"2-trans-Hexadecenal",0,"bp","x-NH3",null,null,0.22,0.35,8039,"pos913",{"v":1.1303847544033023,"d":"1.13"},{"v":0.6426876576503129,"d":"0.643"},"H","posneg",12,4921.598145,4219.501465,6043.530273,4828.645508,5570.883789,7665.664063,4516.160156,4462.34375,5377.286621,8038.883789,4581.679199,4543.911133,6220.791504,7394.837402,6488.958984,4430.554199,8565.37793,7987.03418,7020.679688,6877.76123,5949.793457,null,913,"bp",null,1,"pos3912",0.08934810776302929,1]
[266.2610039187324,5.159284101666667,"C18H34O",5,"[FA (18:2)] 3Z,13Z-octadecadien-1-ol",0,0,"Lipidmaps",0.12738905123824534,{"v":16.931120815433996,"d":"16.9"},null,null,"[FA (18:2)] 3Z,13Z-octadecadien-1-ol",0,"bp","x-NH3",null,null,0.33,0.33,6289,"pos882",{"v":1.0062202367018571,"d":"1.01"},{"v":0.9474029407166046,"d":"0.947"},"H","posneg",12,4651.782227,3930.070068,5223.617676,6288.932129,4172.976074,5297.663086,4491.816406,4951.822754,4870.519043,4609.855469,4837.760254,4443.727539,4629.223633,5063.345215,5112.594238,4532.454102,5585.530273,9965.595703,5737.039063,5178.320801,4894.918457,null,882,"bp",null,1,"pos3874",0.0017838432713041792,1]
[330.27702805315266,5.1939262033333335,"C19H38O4",3,"[GL (16:0)] 1-hexadecanoyl-rac-glycerol",0,0,"Metacyc_Lipidmaps",0.05466064158060175,{"v":17.028238527274677,"d":"17.0"},null,null,"[GL (16:0)] 1-hexadecanoyl-rac-glycerol",0,"bp",null,-1.3,"x-H2OxC13",0.16,0.28,97832,"pos322",{"v":0.9964020233637454,"d":"1.00"},{"v":0.985092534779868,"d":"0.985"},"H","posnegpos",12,55389.24609,72375.625,97831.75781,70612.60156,54117.3125,87395.65625,60217.41406,62165.26953,76154.85938,70592.78125,70141.27344,84050.88281,137264.875,147153.4219,104756.3125,99212.70313,111469.9375,122220.6406,151911.6094,110539.0703,109177.4375,null,322,"bp",null,1,"pos2884",0.00014110764767681508,1]
[370.30822474287004,5.078642830000001,"C22H42O4",3,"2-monooleoylglycerol",0,0,"Metacyc_HMDB",-0.23023280998935752,{"v":17.127382100272467,"d":"17.1"},null,null,"7alpha-Hydroxycholest-4-en-3-one",-30.025889300000017,"fragment?",null,{"v":1,"d":"1.0"},"xC13",0.09,0.84,58857,"pos167",{"v":0.9694289512379385,"d":"0.97"},{"v":0.9605296733004229,"d":"0.961"},"H","pos",12,45246.70703,21806.99414,7368.110352,39028.80078,30069.14648,6610.09082,58856.95313,33299.28906,4531.845215,38132.39453,27285.08594,6729.178223,8220.699219,3857.450195,4028.035645,28321.49414,27872.8457,25531.93945,22068.85156,24101.17578,24239.46094,"CONTAMINANTDB_0140,  CONTAMINANTDB_0141",167,"fragment?",null,1,"pos2145",0.0009278901943231899,1]
[281.2719227706763,5.197794451666667,"C18H35NO",1,"[FA (18:1)] 9Z-octadecenamide",0,0,"Metacyc_Lipidmaps_HMDB",0.22316726886424287,{"v":17.408054277205785,"d":"17.4"},null,null,"[FA (18:1)] 9Z-octadecenamide",0,"bp",null,{"v":-2,"d":"-2.0"},"xC13",0.09,0.86,41820,"pos555",{"v":1.8377704520886287,"d":"1.84"},{"v":0.45994322172093616,"d":"0.460"},"H","posneg",12,9429.891602,6730.452637,18165.98047,27903.875,27133.38086,7962.768066,11615.23535,21516.01563,8366.008789,9497.412109,41819.59766,11766.89551,10168.25293,8881.618164,7105.868164,12727.47266,14040.03809,14002.17969,14122.47266,12178.94434,11518.72852,"CONTAMINANTDB_0100",555,"bp",null,1,"pos3376",0.2543730075373674,1]
[265.0421382789027,6.802710978333334,"C12H9ClFN3O",1,"F-PU",0,0,"Metacyc",1.2008628564368338,{"v":17.863128751430978,"d":"17.9"},null,null,"Theophylline",84.97721250000001,"potential bp",{"$nulls":4},0,0,"neg187",{"v":0,"d":"0.00"},"ND","H","negneg",0,0,0,0,0,0,0,0,0,0,0,0,0,8238.390625,11525.37793,6867.765137,0,0,0,0,0,0,null,187,"potential bp",null,null,1838]
[138.04298946893002,12.789419023333332,"C6H6N2O2",3,"Urocanate",0,"TBR","KEGG_Metacyc_HMDB",0.43080022187514766,{"v":18.011849801087475,"d":"18.0"},null,null,"Urocanate",0,"bp",null,-2.4,"x-H2OxC13",0.06,1.15,137103,"pos339",{"v":0.8804053958994441,"d":"0.88"},{"v":0.8717012201282079,"d":"0.872"},"H","posnegneg",12,119491.9922,11682.19434,81621.86719,29904.95508,16260.75781,8267.681641,18804.55078,100062.5078,10309.44238,34494.95313,15749.1377,137102.7031,5244.164551,3213.362549,12965.57813,29472.32422,33904.38281,34400.27734,35863.50391,34049.4375,32976.61719,null,339,"bp",null,1,"pos2950",0.009913340677822758,1]
[252.1110777732547,15.047661571666668,"C12H16N2O4",3,"Ala-Tyr",0,0,"Peptides",0.2688230479788854,{"v":18.10380439614938,"d":"18.1"},null,null,"Glu-Tyr",-58.00530039999998,"+/-CO2CH2",{"$nulls":3},0.23,1.32,22247,"pos454",{"v":6.25296077134699,"d":"6.25"},{"v":0.3838664860810427,"d":"0.384"},"H","posneg",7,1193.181641,3093.627441,0,0,6284.85791,0,0,6776.889648,2787.786865,0,4557.836914,22247.41211,0,0,0,2831.674072,3604.470459,4118.67041,5548.529297,4827.245117,3945.325928,null,454,"+/-CO2CH2",null,null,"pos3184",0.40089433284974557,1]
[396.250956850141,5.349911838333333,"C22H36O6",2,"[FA methyl(5:1/5:2/8:0)] methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate",0,0,"Lipidmaps",-0.5883891008023069,{"v":18.111391359785785,"d":"18.1"},-0.5883891008023069,null,"[FA methyl(5:1/5:2/8:0)] methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate",0,"bp",null,-1.1,"xC13xFAxCl",0.09,1.69,564733,"neg42",{"v":0.7517188559218714,"d":"0.75"},{"v":0.7918517761140704,"d":"0.792"},"H","negpos",12,413809.5938,347453.5,9554.298828,472745.5,2489.570557,6233.186523,392962.5625,302977.625,47797.55859,564732.8125,3489.671631,11215.48438,1140454.375,12849.97363,4774.690918,518459.4063,506433.25,508206.125,606634.4375,593596,512549.1563,null,42,"bp",null,1,959,0.027027238711015672,1]
[312.2664313837776,5.168159533333333,"C19H36O3",4,"[FA oxo(19:0)] 10-oxo-nonadecanoic acid",0,0,"Lipidmaps",-0.059616453277469866,{"v":18.179442530849673,"d":"18.2"},null,null,"[FA oxo(19:0)] 10-oxo-nonadecanoic acid",0,"bp","x-H2O",-1.6,"x-FAxC13",0.14,0.21,62188,"pos482",{"v":0.8504783232234561,"d":"0.85"},{"v":0.24351068403124135,"d":"0.244"},"H","posneg",12,41333.45313,41160.61328,53842.37891,62187.74609,42258.48047,46868.45313,56146.05078,43254.58594,42310.69922,39527.89453,35000.00391,41423.29297,50143.25,48780.87891,36858.19141,51528.60938,55251.58203,53994.28516,55452.09766,44281.08984,39038.65625,null,482,"bp",null,1,"pos3234",0.7239382766800369,1]
[126.06540826604342,19.965808316666667,"C3H6N6",1,"Melamine",0,0,"KEGG_Metacyc",0.14489339847322516,{"v":18.238862429704355,"d":"18.2"},null,null,"Melamine",0,"bp",{"$nulls":3},0.31,1.62,25468,"pos283",{"v":0.5962704170501261,"d":"0.60"},{"v":0.7182809803488115,"d":"0.718"},"H","posneg",11,1165.134888,0,25468.1582,1246.241821,15386.00391,2483.898193,1274.603027,2243.66748,4000.120117,1133.887207,11659.63965,3087.11792,1165.817871,19629.62695,206926.6406,12229.57422,14826.88867,19003.06641,23569.68945,27662.17188,26673.58594,null,283,"bp",null,1,"pos2757",0.05395027147470584,1]
[298.250937656506,5.164865063333334,"C18H34O3",46,"2-Oxooctadecanoic acid",0,0,"KEGG_Metacyc_Lipidmaps",0.49507494766760807,{"v":18.437105233249824,"d":"18.4"},null,null,"[6]-Gingerol",4.067679300000009,"potential bp",{"$nulls":3},0.14,0.66,11495,"pos513",{"v":1.1522181568454624,"d":"1.15"},{"v":0.575571139475743,"d":"0.576"},"H","posneg",12,4107.135742,4675.807129,4570.561035,5084.080566,5089.444336,3332.572021,6205.208496,11494.72559,2643.156006,6972.446777,3463.077393,4950.625488,3338.82251,2301.781738,4497.159668,5302.599609,4336.89209,3743.958252,4641.439941,4220.666992,3705.173096,null,513,"potential bp",null,null,"pos3302",0.14371856220647722,1]
[358.3083054912376,5.169685726666667,"C21H42O4",3,"[GL (18:0)] 1-octadecanoyl-rac-glycerol",0,0,"Lipidmaps",-0.012583465878251904,{"v":18.48875396464601,"d":"18.5"},null,null,"[GL (18:0)] 1-octadecanoyl-rac-glycerol",0,"bp",null,-2.5,"x-H2OxC13",0.26,0.36,176627,"pos248",{"v":0.6833124168156604,"d":"0.68"},{"v":0.2661473034528359,"d":"0.266"},"H","pospos",12,84293.75781,124220.3281,176627.3906,140788.9063,110083.5391,146647.2656,103710.8672,97514,125413.5781,82929.10156,83828.64844,96414.20313,160318.2344,161162,128334.7891,168087.7344,227195.7031,296253.3438,253301.5156,175942.5938,152491.7969,null,248,"bp",null,1,"pos2541",0.7509329418120515,1]
[258.1621079405254,5.4371492083333335,"C17H22O2",3,"[FA (17:3)] 5,8,11-heptadecatriynoic acid",0,0,"Lipidmaps",0.4955823196892324,{"v":18.854010571063665,"d":"18.9"},{"$nulls":3},-82.0266269,"fragment?",{"$nulls":3},0.06,1.43,12684,"pos168",{"v":0.8346263079470821,"d":"0.83"},{"v":0.8329875417270929,"d":"0.833"},"H","posnegpos",10,9161.285156,8366.042969,1306.879761,10316.91895,0,1397.510254,8576.555664,8457.765625,3695.725342,12683.59961,0,3035.925781,13491.77832,1200.566162,420.5555115,9046.999023,8933.104492,9581.941406,9185.260742,8306.186523,8218.28125,null,168,"fragment?",null,null,"pos2178",0.01723177159202938,1]
[479.3013435239041,7.47100227,"C23H46NO7P",5,"[PE (18:1)] 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine",0,0,"Metacyc_Lipidmaps",0.32030776826079,{"v":19.689490336615837,"d":"19.7"},null,null,"[PE (18:1)] 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine",0,"bp",{"$nulls":3},0.57,0.57,6915,"pos926",{"v":2.305120442666667,"d":"2.31"},{"v":0.42264973086120283,"d":"0.423"},"H","posneg",2,0,0,0,4937.376953,0,0,0,0,0,0,0,6915.361328,0,0,0,0,8089.996582,6993.428223,5651.089844,5460.990234,3852.459961,null,926,"bp",null,1,"pos3925",0.33333333333333337,1]
[230.16298009078017,13.294300051666665,"C11H22N2O3",2,"Leu-Val",0,0,"Peptides",-0.2602902917908356,{"v":19.94385545824572,"d":"19.9"},null,null,"Leu-Val",0,"bp",null,null,"xNa+",0.12,1.33,161922,"pos316",{"v":1.3333885330098145,"d":"1.33"},{"v":0.8051512947604358,"d":"0.805"},"H","posneg",12,2741.040771,24810.30859,117172.3672,1721.682007,36521.71484,98928.34375,2188.352295,38418.87109,145012.8281,1930.141357,29120.50586,161922.2969,0,0,0,21633.13867,25851.41211,26146.26953,26712.06055,31826.91406,25951.71875,null,316,"bp",null,1,"pos2870",0.023484623578059326,1]
[392.2020727549609,7.392518475,"C22H32O4S",1,"[ST hydroxy(2:0/2:0)] (7E)-(3S,6RS)-3-hydroxy-6,19-epithio-23,24-dinor-9,10-seco-5(10),7-choladien-22-al S,S-dioxide",0,0,"Lipidmaps",-0.1459579881766166,{"v":20.627140834386886,"d":"20.6"},{"$nulls":3},4.955359899999962,"salt (Na<>NH4)",{"$nulls":3},0.35,0.89,8050,"pos716",{"v":0.6457988758125089,"d":"0.65"},{"v":0.5638340498990417,"d":"0.564"},"H","posneg",9,6510.474121,0,8050.325684,7345.005859,6624.401367,0,7567.75293,5699.494629,0,4098.117676,1690.610596,3614.619873,2426.757324,1103.837646,10839.01172,3985.455322,10618.9248,6758.348633,9747.178711,6458.726563,5435.407227,null,716,"salt (Na<>NH4)",null,null,"pos3644",0.14864495115215165,1]
[127.0688537738592,30.16689278333333,"C11H18N4O3",2,"Val-His",0,0,"Peptides",-0.7179262548633717,{"v":20.649097105250537,"d":"20.6"},null,null,"Val-His",0,"bp",{"$nulls":3},0.14,1.3,22051,"pos675",{"v":1.6154253277166797,"d":"1.62"},{"v":0.683804714821808,"d":"0.684"},"Double-charge","posneg",8,0,4388.612793,12204.75293,0,6739.134277,10938.12793,0,5107.967285,17836.13477,0,4754.286621,22051.05664,0,0,0,3884.780029,4595.418457,3771.993408,5561.951172,4468.814941,4363.943359,null,675,"bp",null,1,"pos3580",0.06702053995500433,1]
[543.3326190086883,9.605298868333334,"C28H50NO7P",3,"LysoPC(20:4(5Z,8Z,11Z,14Z))",0,0,"KEGG_HMDB",0.2374396581408115,{"v":21.918098512000128,"d":"21.9"},null,null,"Hypoxanthine",407.2939166,"545.35-H2",{"$nulls":3},0.32,1.06,9727,"pos13",{"v":0.6004745645668389,"d":"0.60"},{"v":0.6066239880187224,"d":"0.607"},"H","pos",8,9727.467773,4079.802002,0,8034.818359,3974.683105,0,6725.879395,3585.493408,0,5378.285156,2912.62915,0,0,0,0,6773.652344,8958.737305,12119.18945,12431.34473,15483.7627,16955.08789,null,13,"545.35-H2",null,null,"pos367",0.1086869528044933,1]
[185.1051033620769,10.479138135,"C9H15NO3",5,"8-keto-7-aminoperlagonate",0,0,"Metacyc",-0.46804685728289436,{"v":23.025820867417675,"d":"23.0"},null,null,"8-keto-7-aminoperlagonate",0,"bp",{"$nulls":4},1.06,32532,"pos599",{"v":5.23962082851097,"d":"5.24"},{"v":0.3175143272239616,"d":"0.318"},"H","posneg",18,4807.849609,1606.292236,1950.543823,3060.866943,1732.730347,2198.273926,6651.520508,1684.212158,1726.195679,5895.324219,32532.49414,5399.962891,2630.42041,2876.277344,2554.170898,832.1883545,1024.181396,1076.304199,1083.358154,1231.839478,1004.448486,null,599,"bp",null,1,"pos3461",0.5724997219579128,1]
[238.09526735740906,17.737202233333335,"C11H14N2O4",2,"Gly-Tyr",0,0,"Peptides",-0.3890986017669691,{"v":23.206229960976216,"d":"23.2"},{"$nulls":3},-15.058589999999981,"fragment?",{"$nulls":3},0.14,1.39,42976,"pos160",{"v":1.581724372872803,"d":"1.58"},{"v":0.7134119647700516,"d":"0.713"},"H","pos",8,0,6987.080566,24556.00781,0,9199.071289,21824.77148,0,9583.003906,28066.98438,0,6916.78418,42975.6875,0,0,0,4714.382813,4835.83252,5707.094727,5679.532227,6918.375488,5464.530762,null,160,"fragment?",null,null,"pos2120",0.05401700176206978,1]
[252.11422427299854,27.37074595,"C18H32N8O9",3,"Arg-Asp-Gln-Ser",0,0,"Peptides",-1.529966642126793,{"v":23.27574835423877,"d":"23.3"},null,null,"Arg-Asp-Gln-Ser",0,"bp",{"$nulls":3},0.36,1.61,182963,"pos304",{"v":10.424810815980624,"d":"10.42"},{"v":0.43386226869982325,"d":"0.434"},"Double-charge","posneg",12,14719.2998,1833.600708,1851.94104,20229.49219,1070.538208,1818.630005,2318.599854,2273.599854,1956.056274,6494.319336,2409.5,182963.1719,10438.98828,1969.026611,1274.540771,4969.163574,5053.44043,5859.367188,5627.144043,11288.62598,7119,null,304,"bp",null,1,"pos2845",0.3129921679770912,1]
[155.0346223491864,19.457999816666664,"C3H10NO4P",3,"N-Methylethanolamine phosphate",0,"Trypanocyc_TBR","KEGG_Metacyc",-0.8233688938776083,{"v":23.412975067510843,"d":"23.4"},null,null,"N-Methylethanolamine phosphate",0,"bp",{"$nulls":3},0.09,1.27,48035,"pos527",{"v":0.37987736874632183,"d":"0.38"},{"v":0.4873214890796572,"d":"0.487"},"H","posnegneg",8,48034.625,12285.2998,0,28839.10742,12592.95117,0,24345.56641,10592.79395,0,18578.75,4335.424316,0,0,0,0,12482.08008,13172.0498,12041.55176,14634.08008,14610.78906,12324.39453,null,527,"bp",null,1,"pos3325",0.21677211705494695,1]
[260.13725555057465,14.94633337,"C11H20N2O5",4,"Glu-Leu",0,0,"Peptides",0.13666085325636068,{"v":23.487722294270466,"d":"23.5"},-2.4388963007572446,null,"Glu-Leu",0,"bp",null,-3.6,"xC13",0.12,1.34,521299,"pos183",{"v":5.226625191798955,"d":"5.23"},{"v":0.40713081503791637,"d":"0.407"},"H","pospos",12,3429.318115,86715.70313,28027.15234,3629.299805,84157.40625,24581.33789,3043.44751,92588.97656,271268.9375,3718.581299,92623.76563,521299.3125,0,0,0,72957.20313,76000.91406,70005.82031,59986.64844,59962.60938,57871.35547,null,183,"bp",null,1,"pos2227",0.3534497111219507,1]
[252.11102859814577,16.388854761666668,"C12H16N2O4",3,"Ala-Tyr",0,0,"Peptides",0.07376967213222646,{"v":24.805835833251596,"d":"24.8"},null,null,"Glu-Val",5.989563900000007,"potential bp",{"$nulls":4},1.16,13848,"neg138",{"v":1.6598207602969983,"d":"1.66"},{"v":0.622887016806851,"d":"0.623"},"H","neg",14,0,4750.369629,6478.944336,0,2611.90625,3353.609619,0,3215.55835,9953.518555,0,4790.226563,13848.42188,0,0,0,3256.631592,3874.005371,3231.821045,1656.263306,1331.216431,1075.690186,null,138,"potential bp",null,null,1666,0.1004615853118839,0.6224659504652312]
[216.09665091898603,7.314515,"C27H28O5",1,"Aspulvinone H",0,0,"KEGG_Metacyc",-0.874982608142677,{"v":24.807044622917584,"d":"24.8"},null,null,"Aspulvinone H",0,"bp",{"$nulls":3},0.25,0.47,10682,"pos830",{"v":1.2445440809943262,"d":"1.24"},{"v":0.4718110498738618,"d":"0.472"},"Double-charge","posneg",12,10205.2334,3718.390381,6732.374023,8430.004883,7863.016113,5395.166016,10681.93457,9082.347656,5607.350098,7693.029297,8048.287109,9965.983398,0,8503.654297,11082.75879,5457.132324,8329.269531,9494.634766,10838.7373,10144.39746,12174.4248,null,830,"bp",null,1,"pos3809",0.23562094104271897,1]
[649.4680904814078,7.982525713333334,"C34H68NO8P",20,"[PE (14:0/15:0)] 1-tetradecanoyl-2-pentadecanoyl-sn-glycero-3-phosphoethanolamine",0,0,"KEGG_Lipidmaps_HMDB",-0.24561393829577655,{"v":24.835819946334663,"d":"24.8"},-1.0924593456003324,null,"[PE (14:0/15:0)] 1-tetradecanoyl-2-pentadecanoyl-sn-glycero-3-phosphoethanolamine",0,"bp",{"$nulls":3},0.24,1.21,19353,"pos712",{"v":0.1933969040301752,"d":"0.19"},{"v":0.3562111575460222,"d":"0.356"},"H","posneg",7,0,19353.3418,5991.569824,0,16976.40039,4744.499023,0,12331.14063,3751.169189,0,4901.627441,0,0,0,0,6007.018066,5075.052246,5777.217285,5823.416016,4522.633301,2894.987549,null,712,"bp",null,1,"pos3635",0.43736461318722253,1]
[275.11173651401214,21.369477816666667,"C10H17N3O6",7,"Gamma-Glutamylglutamine",0,0,"KEGG_HMDB",-0.012671155317348554,{"v":24.870544689845214,"d":"24.9"},null,null,"Glu-Ser",41.02666839999998,"2M+ACN+H","xACN",null,null,0.15,1.18,19217,"pos514",{"v":1.3043202492470602,"d":"1.30"},{"v":0.7944495063973058,"d":"0.794"},"H","posneg",9,0,5451.318848,13788.48535,0,6584.899414,12426.08594,451.3610229,6781.882813,18146.95117,0,5877.907227,19216.95898,0,0,0,3686.771484,3433.944824,3589.662842,5000.59668,4541.640137,4440.775879,null,514,"2M+ACN+H",null,null,"pos3304",0.026235791668651157,1]
[264.14728894363134,13.162785703333332,"C14H20N2O3",2,"Phe-Val",0,0,"Peptides",-0.3825756196593384,{"v":25.65919042063782,"d":"25.7"},null,null,"Phe-Val",0,"bp",{"$nulls":3},0.15,1.25,23322,"pos654",{"v":1.1158029219165095,"d":"1.12"},{"v":0.9192645803084508,"d":"0.919"},"H","posneg",8,0,5524.800293,20564.59766,0,7519.96875,12875.18848,0,7225.422852,20166.79102,0,5788.515137,23322.11133,0,0,0,3923.431152,5368.492188,6384.546387,5152.728516,5074.219727,4927.650879,null,654,"bp",null,1,"pos3544",0.0038896173617466922,1]
[118.06310590022737,9.880467441666667,"C5H10O3",12,"5-Hydroxypentanoate",0,0,"KEGG_Metacyc_Lipidmaps",0.9816812308662508,{"v":27.62017514476528,"d":"27.6"},null,null,"D-Apiitol",-18.010397600000005,"minus h2o","x-H2O",null,null,0.12,0.2,8159,"pos408",{"v":1.062312245049621,"d":"1.06"},{"v":0.3308508292646112,"d":"0.331"},"H","posneg",12,7900.021973,7430.770996,6696.38623,6876.131836,5265.020508,7907.445801,8004.943359,7688.522461,7860.324219,8159.276855,7543.902344,7696.562988,22443.34766,5144.956055,6357.909668,12323.48633,14557.5791,15439.17285,17294.14844,16605.98438,17214.77344,null,408,"minus h2o",null,null,"pos3099",0.4446871093071278,1]
[295.1163835459819,20.27252371666667,"C13H17N3O5",2,"Asn-Tyr",0,0,"Peptides",-1.4789193332554171,{"v":27.621986033257098,"d":"27.6"},null,null,"GammaGlutamylglutamicacid",19.020489499999996,"potential bp",{"$nulls":4},1.3,12673,"pos590",{"v":1.608306476586773,"d":"1.61"},{"v":0.682134207633422,"d":"0.682"},"H","posneg",14,0,3165.911621,6394.322754,0,3791.796875,6098.314453,0,3596.917725,9001.410156,0,2703.060303,12672.72656,0,0,0,2508.25293,2450.908447,2275.637207,2322.364014,2016.376709,3822.635254,null,590,"potential bp",null,null,"pos3443",0.06860900882893954,1]
[210.03740448806093,16.460470771666667,"C6H10O8",6,"D-Glucarate",0,"Trypanocyc_TBR","KEGG_Metacyc",-0.7880109850926842,{"v":28.32964875244623,"d":"28.3"},null,null,"Citrate",18.0103685,"plus h2o","H2O",null,null,0.28,1.27,98678,"neg74",{"v":1.5643364080978313,"d":"1.56"},{"v":0.6952102909445605,"d":"0.695"},"H","neg",10,1240.255493,18628.34766,58210.96484,0,28748.32813,37297.29688,894.0752563,27059.38281,95063.47656,0,23464.49219,98678.21875,0,0,0,26220.04883,30036.84961,37132.05469,35040.08203,22138.54883,16995.68945,null,74,"plus h2o",null,null,1246,0.061461622238962586,1]
[429.25885874384255,13.971420085,"C19H35N5O6",10,"Ala-Leu-Leu-Asn",0,0,"Peptides",0.2999212986527221,{"v":28.425314397809835,"d":"28.4"},{"$nulls":3},-21.9820024,"2M+Na","-Na",{"$nulls":3},0.92,6143,"pos928",{"v":0.7237680303077983,"d":"0.72"},{"v":0.8349119432217756,"d":"0.835"},"H","posneg",5,5323.853027,0,0,4000.576904,6143.166992,0,4465.865723,0,0,3853.234619,0,0,0,0,0,0,0,0,0,0,0,null,928,"2M+Na",null,null,"pos3928",0.01669118651637916,1]
[141.92484570483632,14.369686753333333,"AsH3O4",1,"Arsenate",0,0,"KEGG_Metacyc_HMDB",0.81525486574502,{"v":30.661074947674752,"d":"30.7"},null,null,"Arsenate",0,"bp",{"$nulls":3},0.13,1.73,14032,"neg506",{"v":0.32343543623642895,"d":"0.32"},{"v":0.5755888786451901,"d":"0.576"},"H","neg",7,0,0,14032.12305,0,3301.22583,6932.647461,3455.891602,3274.826172,8822.381836,0,0,4538.48584,0,6064.382324,3775.462891,5071.224609,5811.902344,7368.561523,6416.69873,5737.875,5781.196777,null,506,"bp",null,1,2546,0.13813002159061896,1]
[204.11095748476728,19.272077766666666,"C8H16N2O4",5,"N6-Acetyl-N6-hydroxy-L-lysine",0,"TBR","KEGG_Metacyc",-0.25728753056083964,{"v":32.64312842907897,"d":"32.6"},null,null,"Chaksine",-21.036706100000004,"fragment?",{"$nulls":3},0.09,1.3,74288,"pos274",{"v":1.110009713035432,"d":"1.11"},{"v":0.9249563963416667,"d":"0.925"},"H","posneg",9,2045.310425,14417.19531,64658.03125,0,17382.23828,45646.24219,0,19972.08984,73744.39063,0,15756.83398,74287.75,0,0,0,13132.29102,12615.31055,13784.20703,16134.25488,13930.77441,12854.81348,null,274,"fragment?",null,null,"pos2698",0.003362327636775189,1]
[282.05214019185524,8.802344108333333,"C16H10O5",2,"[Fv Methyl,hydrox] 4,5-Methylenedioxy-6-hydroxyaurone",0,0,"KEGG_Metacyc_Lipidmaps",-2.4102155803419367,{"v":33.653723512624,"d":"33.7"},null,null,"[Fv Methyl,hydrox] 4,5-Methylenedioxy-6-hydroxyaurone",0,"bp",{"$nulls":3},0.13,1.39,117792,"neg208",{"v":2.5905943191847363,"d":"2.59"},{"v":0.530224067131382,"d":"0.530"},"H","neg",11,0,11852.27832,40889.71875,1380.148804,7542.140625,26180.67773,1570.361694,10357.85254,73368.13281,1019.450012,17821.86328,117791.8047,0,0,0,33830.69531,25346.97266,29062.84766,25930.04883,27191.04102,24059.25,null,208,"bp",null,1,1900,0.17659832765681188,1]
[524.1942412505565,15.660807146666667,"C23H32N4O8S",1,"Asp-Met-Pro-Tyr",0,0,"Peptides",0.30761611250885956,{"v":36.14633073284185,"d":"36.1"},{"$nulls":3},160.09590880000002,"potential bp|C13 isotope #1","xC13",null,null,0.15,1.31,36396,"pos123",{"v":2.1887208839033208,"d":"2.19"},{"v":0.5539218916544033,"d":"0.554"},"H","pos",8,0,7303.236816,12822.70508,0,6541.052246,7788.364746,0,8199.040039,20038.19336,0,7654.381836,36395.6875,0,0,0,5539.125977,5890.793457,4954.616699,5295.705566,4432.55127,3924.624512,null,123,"potential bp|C13 isotope #1",null,null,"pos1862",0.15526857540505107,1]
[310.11634563001655,17.890214466666666,"C14H18N2O6",2,"Glu-Tyr",0,0,"Peptides",-0.4655346374595792,{"v":37.416166748493566,"d":"37.4"},{"$nulls":3},-216.03513730000003,"fragment?",{"$nulls":3},0.06,1.28,18353,"pos471",{"v":1.4123335653876719,"d":"1.41"},{"v":0.7579376641348666,"d":"0.758"},"H","posneg",8,0,4090.395752,11850.34766,0,4840.737793,8499.344727,0,4318.514648,16216.37305,0,4160.318848,18353.32813,0,0,0,3214.30542,3044.534424,3406.117432,3406.207764,3526.784668,3594.160889,null,471,"fragment?",null,null,"pos3213",0.0372613633784189,0.2546339974471391]
[229.24046110349795,11.648419043333332,"C14H31NO",1,"[SP (14:0)] 1-deoxy-tetradecasphinganine",0,0,"Lipidmaps",-0.4314091749593178,{"v":39.906008068912435,"d":"39.9"},null,null,"[SP (14:0)] 1-deoxy-tetradecasphinganine",-9.999999406318238e-08,"centroid artefact","xMSnoise",null,null,0.13,0.2,9760,"pos839",{"v":1.050566620464288,"d":"1.05"},{"v":0.6981004318695316,"d":"0.698"},"H","posnegnegpos",12,7889.649902,6769.526855,7293.55957,9464.344727,7036.061523,6545.026855,6903.089355,7436.54834,9759.957031,7050.598145,6750.268555,9261.945313,7836.272949,6742.686523,6972.735352,8524.21582,11783.2207,10038.41016,9373.166992,8392.226563,9351.398438,null,839,"centroid artefact",null,null,"pos3821",0.06236150292672577,1]
[166.00561829197818,21.6373573,"C8H14NO9S2",1,"Glucocapparin",0,0,"KEGG",0.712578578407689,{"v":43.22869708961697,"d":"43.2"},null,null,"Glucocapparin",0,"bp",{"$nulls":3},0.06,0.09,135871,"pos334",{"v":0.9475352088053433,"d":"0.95"},{"v":0.4250700146044285,"d":"0.425"},"Double-charge","posneg",12,113871.3906,121509.9219,135870.6406,113477.6953,119367.1484,133428.0156,117571.0078,117364.4688,130694.3516,116872.6172,121353.5703,113548.1094,135346.8438,140863.9375,141505.6563,127260.9844,120641,124405.7344,135880.6094,139449.1719,126213.7578,null,334,"bp",null,1,"pos2924",0.3008792751116917,0.013452574257425742]
[234.11162700162092,18.062444483333334,"C21H32N4O8",4,"Ile-Ser-Ser-Tyr",0,0,"Peptides",2.656865836037104,{"v":44.636508036178334,"d":"44.6"},null,null,"Ile-Ser-Ser-Tyr",0,"bp",null,-14.4,"xC13",0.17,1.38,456748,"pos192",{"v":1.6832534352284594,"d":"1.68"},{"v":0.6804134805805451,"d":"0.680"},"Double-charge","pospos",12,4205.797852,67641.29688,244339.5938,2367.750488,87721.28906,212578.2188,3261.589111,90614.53125,297621.6563,3073.470215,72401.32813,456747.5313,828.7824707,917.4940796,771.0933838,48726.51172,49878.58203,54635.09766,69748.42188,72189.77344,66478.4375,null,192,"bp",null,1,"pos2279",0.0689498903850905,1]
[336.13931876994155,11.272921245,"C18H24O4S",1,"Steroid O-sulfate",0,0,"KEGG_Metacyc",-0.6283998799748634,{"v":49.29982152338352,"d":"49.3"},{"$nulls":3},32.8466588,"potential bp",{"$nulls":4},0,6919,"pos145",{"v":1.3700412898605971,"d":"1.37"},{"v":0.7782697816605271,"d":"0.778"},"H","pos",14,0,1426.018799,4805.34082,0,2756.641357,5032.594727,0,2105.965332,4975.46875,0,1617.731689,6919.488281,0,0,0,641.1375122,806.0618286,1037.694336,1170.375854,829.6343384,844.651001,null,145,"potential bp",null,null,"pos2040",0.030783085181994026,1]
[100.06369186910747,17.837293833333334,"C4H8N2O",1,"Gyromitrin",0,0,"KEGG",0.31848833678686406,{"v":51.10549162138601,"d":"51.1"},{"$nulls":3},-21.476208400000004,"fragment?",{"$nulls":3},0.12,0.16,34582,"pos247",{"v":0.8520471872582817,"d":"0.85"},{"v":0.24177409114665846,"d":"0.242"},"H","pos",12,34581.84766,27343.48438,25972.84961,26814.86133,29290.33789,27124.24609,25540.75586,26382.81445,26256.53711,25539.08594,26587.57617,22766.73633,31578.55664,30005.7832,31204.42773,22898.55664,29125.9043,30554.39844,26524.32422,30302.95508,24402.19141,null,247,"fragment?",null,null,"pos2540",0.7428905931628094,0.12124293111850477]
[102.04292976086865,36.58610355,"C3H6N2O2",3,"N-Formiminoglycine",0,"TBR","KEGG_Metacyc",-0.002343438222794803,{"v":58.242000451957644,"d":"58.2"},{"$nulls":3},9.005054999999999,"potential bp",{"$nulls":3},0.11,0.11,54422,"pos8",{"v":0.8886470637541396,"d":"0.89"},{"v":0.2268642636022432,"d":"0.227"},"H","posnegpos",12,48867.43359,54422.45313,45466.78516,48377.5625,41584.76563,47709.69922,45507.23047,45029.98438,42179.69531,49730.72656,40685.14453,41776.30859,54729.30078,41357.10156,38023.08203,46868.99609,45731.49219,41019.99609,45429.26172,40937.30078,54909.32813,null,8,"potential bp",null,null,"pos275",0.6802269652658839,1]
[101.01185429193549,37.629686549999995,"C4H11O7P",1,"D-Erythritol 4-phosphate",0,0,"KEGG_Metacyc",-2.6304573333563934,{"v":58.82817003337779,"d":"58.8"},null,null,"D-Erythritol 4-phosphate",0,"bp",{"$nulls":3},0.49,0.88,67338,"pos468",{"v":0.6507004177893114,"d":"0.65"},{"v":0.396795745017956,"d":"0.397"},"Double-charge","posneg",10,61445.71484,61508.27734,57923,56191.02344,53379.66016,61705.58203,67337.78125,0,56337.42578,0,61803.66016,55893.07422,0,60881.92188,63142.87891,0,58103.25781,56567.59375,62678.03516,64726.12109,63841.14844,null,468,"bp",null,1,"pos3208",0.37995282681090764,1]
[120.05745505603619,15.346666656666667,"C8H8O",8,"Phenylacetaldehyde",0,"TBR","KEGG_Metacyc_HMDB",-0.5409403695812559,{"v":59.0612817002944,"d":"59.1"},null,null,"Tyramine",-17.026647700000012,"minus nh3","x-NH3",null,null,{"v":0.1,"d":"0.10"},1.29,553186,"pos133",{"v":2.9386571243968214,"d":"2.94"},{"v":0.4278059924590676,"d":"0.428"},"H","pos",12,20534.15039,136874.0313,88910.1875,17024.79102,157449.875,15209.34473,17563.74414,175902.1719,345714.2813,17114.55859,153544.7344,553185.9375,16241.53418,21853.79688,20716.16602,82571.03125,95327.32813,104316.4922,106804.0234,106479.1719,104896.25,null,133,"minus nh3",null,null,"pos1944",0.312666127089598,1]
[166.00562759198104,32.872754,"C8H14NO9S2",1,"Glucocapparin",0,0,"KEGG",0.7686008267158015,{"v":62.632246587599944,"d":"62.6"},null,null,"Glucocapparin",0,"bp",{"$nulls":3},0.05,0.05,948617,"pos114",{"v":0.9948498278669147,"d":"0.99"},{"v":0.8365678604718567,"d":"0.837"},"Double-charge","pos",12,944645.625,890586.0625,936932.9375,948616.8125,857126.5625,930820.4375,860228.5,904597,862563.625,935024.5,892649.875,930213.125,914758.3125,1011605.688,969430.25,881141.875,946756.6875,967305.75,1031335.688,965841.5,962762.125,null,114,"bp",null,1,"pos1758",0.01625545095257498,0.09392247524752476]
[303.169550453734,16.067115275,"C33H50O10",2,"(23S)-23-25-dihdroxy-24-oxovitamineD323-(beta-glucuronide)",0,0,"KEGG_HMDB",-2.1425133505441143,{"v":62.65664434899624,"d":"62.7"},null,null,"(23S)-23-25-dihdroxy-24-oxovitamineD323-(beta-glucuronide)",0,"bp",{"$nulls":4},1.35,16088,"pos755",{"v":4.2577178777656925,"d":"4.26"},{"v":0.43102661552643795,"d":"0.431"},"Double-charge","posneg",13,0,2209.740723,2254.705566,0,3208.842773,0,0,4804.430176,6402.144043,0,2920.268799,16088.08398,0,0,0,1781.752563,2608.170166,1830.919434,3170.266846,4090.141113,2937.405029,null,755,"bp",null,1,"pos3708",0.31287395377255417,1]
[169.99834368366274,37.52081763333333,"C3H7O6P",7,"Glycerone phosphate",0,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",1.8452191177892998,{"v":63.12248786145821,"d":"63.1"},{"$nulls":3},68.97168540000001,"potential bp",{"$nulls":3},0.08,0.09,153110,"pos2",{"v":1.050697684842935,"d":"1.05"},{"v":0.18246048527253458,"d":"0.182"},"H","pos",12,138564.375,132805.8594,140363.3125,137436.2656,136570.4375,146489.1719,129818.2578,153109.9531,134001.2969,148965.7344,146258.7813,137382.9688,172281.4375,150896.1563,146994.5313,158849.6719,140171.0313,140888.4844,168703.3438,138161.3438,146644.3438,null,2,"potential bp",null,null,"pos131",0.9257472151890545,1]
[166.0056310919821,35.079277499999996,"C8H14NO9S2",1,"Glucocapparin",0,0,"KEGG",0.7896844685264128,{"v":64.98271763269676,"d":"65.0"},null,null,"Glucocapparin",0,"bp",{"$nulls":3},0.05,0.05,1246665,"pos92",{"v":1.022885036644325,"d":"1.02"},{"v":0.2947963072789437,"d":"0.295"},"Double-charge","pos",12,1225457.25,1197914.625,1162142.375,1170489.25,1071019.375,1137590.625,1102842,1144552.75,1086398.25,1203656.625,1217247.125,1246665.125,1206519,1348813.375,1184507.625,1183932.25,1166041.25,1129426.25,1282530.125,1210096.75,1150386.25,null,92,"bp",null,1,"pos1651",0.5016993103172545,0.12343217821782178]
[166.00561109197594,36.17930966666667,"C8H14NO9S2",1,"Glucocapparin",0,0,"KEGG",0.6692065151517,{"v":66.04741835109584,"d":"66.0"},null,null,"Glucocapparin",0,"bp",null,{"v":-5,"d":"-5.0"},"xC13",0.07,0.21,2094746,"pos60",{"v":0.9933617488670183,"d":"0.99"},{"v":0.8904260672643315,"d":"0.890"},"Double-charge","pospos",12,1891308.25,2042397.125,2094746.125,2036362,1826265,1860534,1741300,1270217,1184906.375,1863036.5,2045105.625,2080291,1357772.125,2254081,2105001.75,1872385.25,1959603.625,2203635.75,2178491.25,2100743.5,2172749.5,null,60,"bp",null,1,"pos1313",0.007187511934571146,0.20740059405940595]
[166.00566929199397,39.100460383333335,"C8H14NO9S2",1,"Glucocapparin",0,0,"KEGG",1.0197973597614083,{"v":68.58397692979369,"d":"68.6"},null,null,"Glucocapparin",0,"bp",{"$nulls":3},0.06,0.07,6562964,"pos20",{"v":0.9405776645385682,"d":"0.94"},{"v":0.30071651588032977,"d":"0.301"},"Double-charge","pos",12,6295605.5,6562964,5955879.5,6065175.5,5502509.5,5538156,6009554,5470824,5657102,5947821.5,6310938.5,5437690.5,4926849,6075450.5,5492619,6297323,6128332.5,5475122.5,6295377.5,6182542.5,5653907,null,20,"bp",null,1,"pos494",0.48727126296615786,0.6497984158415842]
[225.14766462106985,19.419107483333335,"C22H38N6O4",1,"Chaksine",0,0,"KEGG",-0.2681746605432507,{"v":69.10259647540667,"d":"69.1"},null,null,"Chaksine",0,"bp",{"$nulls":3},0.09,1.42,215702,"pos274",{"v":0.22903282869640748,"d":"0.23"},{"v":0.4472022006296159,"d":"0.447"},"Double-charge","pos",8,0,29405.66992,206696.9375,0,31542.35352,164266.5625,0,34660.64453,215701.6406,0,35167.99609,18907.25195,0,0,0,21568.16211,24967.10352,21389.1543,24258.5293,23668.79102,19459.07227,null,274,"bp",null,1,"pos2697",0.2873248921182036,0.49437445136862757]
[273.9662051090724,36.577039150000004,"C5H11AsO8",1,"Ribose-1-arsenate",0,0,"Metacyc_HMDB",-2.828409716773007,{"v":69.24020303900583,"d":"69.2"},{"$nulls":3},113.98049649999999,"potential bp",null,null,"xCl37",0.09,0.14,95187,"neg56",{"v":1.053288358857342,"d":"1.05"},{"v":0.4389317920283381,"d":"0.439"},"H","neg",12,81543.17969,80143.08594,72863.67188,95187.07031,84832.96875,71783.625,79210.53125,79989.29688,70962.61719,89616.35156,76016.54688,81415.82031,88915.28906,67255.375,65270.10547,93592.92188,75884.57813,81323.49219,76846.21094,75212.26563,75173.74219,null,56,"potential bp",null,null,1102,0.25300376809661296,1]
[166.00567139199464,40.23538838333333,"C8H14NO9S2",1,"Glucocapparin",0,0,"KEGG",1.032447544984739,{"v":69.47013525120292,"d":"69.5"},null,null,"Glucocapparin",0,"bp",null,null,"xACN",0.09,0.09,4263240,"pos35",{"v":1.0649886108866764,"d":"1.06"},{"v":0.21592310673748077,"d":"0.216"},"Double-charge","pospospos",12,3733206.25,3647421.75,3846650.75,3490458.5,3659142.75,3149313.25,3369989,3469372.25,3624354.75,3864093.25,4263239.5,3829591.25,3764424,3868261,3462790,3783480.5,3696058.75,3809457.5,3900264.25,4184181.5,3138085.25,null,35,"bp",null,1,"pos972",0.8688838544000614,0.4221029702970297]
[520.0795971715718,18.140629516666667,"C30H16O9",1,"Pseudohypericin",0,0,"KEGG_Lipidmaps",0.3022069186770003,{"v":69.68131676496185,"d":"69.7"},null,null,"sn-glycero-3-Phosphoethanolamine",305.02384420000004,"potential bp",{"$nulls":4},1,6524,"neg27",{"v":0.5955477487279536,"d":"0.60"},{"v":0.5773037456599391,"d":"0.577"},"H","neg",9,0,3279.561768,6524.302734,0,3594.743896,6020.611328,0,2402.95459,4509.833496,0,2815.764648,3022.904785,0,0,0,1021.166626,0,0,0,0,0,null,27,"potential bp",null,null,810,0.1294698074232761,1]
[114.99611380005209,25.099238216666667,"C8H7N2O2ClS",1,"Diazoxide",0,0,"KEGG",2.3809560730516295,{"v":70.2660293588464,"d":"70.3"},null,null,"Diazoxide",0,"bp",{"$nulls":3},0.01,0.06,52040,"neg297",{"v":1.003786381302283,"d":"1.00"},{"v":0.845864016200783,"d":"0.846"},"Double-charge","neg",12,47868.05859,46586.14844,48799.73828,52040.41016,46209.375,50169.99609,45207.51172,47266.00391,48820.10156,49111.72656,47354.29297,47330.33984,58840.95703,59307.32422,54753.30469,47673.71484,48432.78906,49643.40234,48227.65234,48345.26172,48194.65625,null,297,"bp",null,1,2163,0.01434438202107745,0.6829665209916401]
[166.0056857919991,41.693468466666666,"C8H14NO9S2",1,"Glucocapparin",0,0,"KEGG",1.1191916714966754,{"v":70.53780818353933,"d":"70.5"},null,null,"Glucocapparin",0,"bp",{"$nulls":3},0.05,0.09,2183222,"pos62",{"v":1.078894812745377,"d":"1.08"},{"v":0.26796972371758354,"d":"0.268"},"Double-charge","pos",12,1886977.25,2079252.75,1752267,1991724.75,1898377.75,1909619.5,1792504.875,1921644.5,1935495.125,1979220.625,2007214.625,2183221.5,1922882.625,2135528.5,2006513.625,1912435.625,2122855,1945410.125,2144571.75,2003145.625,1926578.75,null,62,"bp",null,1,"pos1318",0.5764154291273315,0.21616059405940594]
[166.00568779199972,42.211571299999996,"C8H14NO9S2",1,"Glucocapparin",0,0,"KEGG",1.1312394668170198,{"v":70.89942573498827,"d":"70.9"},null,null,"Glucocapparin",0,"bp",{"$nulls":3},0.06,0.13,1961219,"pos65",{"v":1.0806098769929793,"d":"1.08"},{"v":0.17564370314996214,"d":"0.176"},"Double-charge","pos",12,1661081.75,1735286.5,1683738.125,1833225.25,1409716.25,1707870.875,1701092.25,1498824.375,1581003.625,1731312,1797082,1961219.125,1682664.875,1832153.125,1637538.25,1776453,1737346.75,1533111.25,1862935.125,1731110.375,1716648.75,null,65,"bp",null,1,"pos1338",1.204699808257342,0.194180099009901]
[188.59956872813936,26.84011115,"C24H27NO3",2,"Cryptopleurine",0,0,"KEGG",0.1258122914869259,{"v":71.17874188202822,"d":"71.2"},null,null,"Cryptopleurine",0,"bp",{"$nulls":3},0.23,0.23,56096,"pos448",{"v":1.0870405449148346,"d":"1.09"},{"v":0.5108470789231314,"d":"0.511"},"Double-charge","posneg",12,49176.19922,49073.83203,36981.71094,50503.97656,48693.33594,40968.69922,42593.57813,45699.01563,45399.14453,56096.08203,44130.07031,46776.23438,57535.64063,70583.0625,57417.50781,49348.19141,48650.04688,39567.29688,73160.8125,43030.92188,55398.46875,null,448,"bp",null,1,"pos3174",0.17362481838079943,0.17230088767392573]
[166.00568869199998,42.93909505,"C8H14NO9S2",1,"Glucocapparin",0,0,"KEGG",1.1366609747454164,{"v":71.3924812800989,"d":"71.4"},null,null,"Glucocapparin",0,"bp",{"$nulls":3},0.04,0.08,1572976,"pos83",{"v":1.0442404751789935,"d":"1.04"},{"v":0.4476742570643909,"d":"0.448"},"Double-charge","pos",12,1312375.875,1484051.25,1412976.125,1476682.25,1259196.75,1342248.75,1408699,1295897,1409466.875,1398443.875,1424209.375,1572976,1430955.125,1474893.625,1508662.375,1525793.25,1486472.375,1401620.125,1549907.5,1470285.375,1453403.875,null,83,"bp",null,1,"pos1595",0.23615692682085995,0.155740198019802]
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[444.2155998771975,3.9661125183333334,"C25H32O7",1,"[FA methyl,oxo(5:0/5:0)] methyl 4R,12S-diacetoxy-9-oxo-5Z,7E,10Z,13Z,17Z-prostapentaenoate-cyclo[8,12]",0,0,"Lipids: Fatty Acyls",1.800653967895012,{"v":-26.068032031051246,"d":"-26.1"},{"$nulls":3},-72.96440470000005,"fragment?",null,null,"xNa+",0.13,0.27,4581,"pos940",{"v":1.955327500298888,"d":"1.96"},{"v":0.07023099425584664,"d":"0.070"},"H","pos",12,2294.788574,1200.827271,2228.9729,2082.515625,4148.362305,1335.118164,2372.194336,850.0424194,1040.97937,4015.362549,2597.28833,4580.794922,1111.601685,0,2829.503174,5298.383789,5388.274902,4037.451416,5204.919434,5210.86377,4093.435059,null,940,"fragment?",null,null,"pos3945",2.3393954020459264,1]
[402.1274609095817,4.0111587166666665,{"$nulls":3},0,{"$nulls":7},0,"bp",{"$nulls":3},0.22,0.22,3834,"pos1013",{"v":1.0407941706707262,"d":"1.04"},{"v":0.9228682085694911,"d":"0.923"},null,"pos",12,2591.566406,801.2592163,3279.002441,3834.208008,1906.295654,1252.565186,1728.602783,2771.921143,1723.486084,2151.249268,1613.22998,3179.520508,1087.814575,1733.489136,3852.21582,2891.520996,3703.629395,4785.331055,5472.145508,4422.376465,5052.041992,null,1013,"bp",null,1,"pos4026",0.00362669930579384,1]
[846.538617825114,4.22303334,{"$nulls":3},0.10000000149011612,{"$nulls":5},"0c'1c'2c'5c","[GL (8:0/8:0)] 1-(8-[3]-ladderane-octanoyl-2-(8-[3]-ladderane-octanyl)-sn-glycerol",196.00834880000002,"potential bp","xNa+",{"$nulls":3},0.24,6379,"pos303",{"v":1.3336514727768545,"d":"1.33"},{"v":0.12252673445596185,"d":"0.123"},null,"pos",18,5432.02832,4917.045898,3388.4375,5967.884766,5058.165527,4200.239746,4581.675781,5660.193848,3456.800293,6379.107422,6118.390137,5823.555176,0,0,0,2949.726807,2661.302979,1625.285645,1283.937622,1097.28064,850.2664795,null,303,"potential bp",null,null,"pos2841",1.9340747224960124,1]
[794.5074459201454,4.235454616666667,{"$nulls":3},0.10000000149011612,null,null,-2.925163494403907,null,null,"0c'1c'2c'5c","[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",191.97860730000002,"796.52-H2","xNa+",{"$nulls":3},0.42,6983,"pos206",{"v":1.2247713376913083,"d":"1.22"},{"v":0.5281199464604345,"d":"0.528"},null,"pos",18,3401.282471,3750.520996,4406.078613,3484.813477,3670.44043,6351.668945,3646.73877,3779.19458,6314.44873,3592.077393,3581.096436,6982.588867,0,0,0,2450.970215,2689.524658,1727.545898,1442.326782,1032.539063,1191.76001,null,206,"796.52-H2",null,null,"pos2402",0.18269744344886407,1]
[822.5415694545146,4.239917613333334,"C46H79O10P",6,"[PG (18:0/22:6)] 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)",5,0,"Lipids: Glycerophospholipids",0.5829016812604593,{"v":-29.71950168805323,"d":"-29.7"},null,"0c'1c'2c'5c","[GL (8:0/8:0)] 1-(8-[3]-ladderane-octanoyl-2-(8-[3]-ladderane-octanyl)-sn-glycerol",172.01215219999995,"potential bp","C3H9O6P",{"$nulls":3},0.39,9526,"pos303",{"v":1.013572422473275,"d":"1.01"},{"v":0.9615270027547569,"d":"0.962"},"H","pos",18,9525.714844,6804.927246,4158.004395,8654.208008,7994.476563,4690.990234,6735.672852,6371.449707,4412.98584,8182.206543,5255.960938,7328.55957,0,0,0,3944.859619,3676.144043,2951.443604,2466.686279,1359.520508,1313.048706,null,303,"potential bp",null,null,"pos2834",0.0009074793503646221,1]
[796.5233944649473,4.244880563333333,{"$nulls":3},0.10000000149011612,null,null,-2.5806161710178612,null,null,"0c'1c'2c'5c","[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",193.99450950000005,"794.50+H2","xNa+","C41","xC13",{"v":0.6,"d":"0.60"},0.6,20578,"pos206",{"v":1.3218629901021886,"d":"1.32"},{"v":0.20859426103977585,"d":"0.209"},null,"pos",12,13431.0752,12595.44922,12962.12695,16209.65234,14560.24902,16239.61035,14451.38672,13672.77539,14854.14551,18146.59766,12812.90332,20578.1543,0,0,0,11088.37598,5810.249023,4571.67627,3843.840088,2625.174561,3151.563721,null,206,"794.50+H2",null,1,"pos2361",1.0968784196960666,1]
[797.5266282328712,4.254484246666666,{"$nulls":3},0.10000000149011612,{"$nulls":5},"0c'1c'2c'5c","PG(16:0/20:3(5Z,8Z,11Z))",25.001053399999932,"potential bp","xNa+",{"$nulls":3},0.2,9386,"pos801",{"v":1.196011268503473,"d":"1.20"},{"v":0.29170131899444346,"d":"0.292"},null,"pos",18,6554.313477,6561.477051,6669.047852,6696.609375,6966.345215,7891.196289,6900.445313,6360.387695,7895.613281,8037.085449,6239.939941,9385.864258,0,0,0,4061.975342,3535.614746,2368.364014,1822.488525,1304.28125,996.232666,null,801,"potential bp",null,null,"pos3774",0.6697268413289068,1]
[825.5602736798367,4.258133316666667,{"$nulls":3},0.10000000149011612,{"$nulls":5},"0c'1c'2c'5c","[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",223.03058970000006,"827.57-H2","xC13",{"$nulls":3},0.34,7603,"pos206",{"v":1.1282340014682453,"d":"1.13"},{"v":0.5969980344672472,"d":"0.597"},null,"pos",18,7183.294434,5007.217285,3582.01123,7603.047363,6064.241699,4973.356934,4822.42041,4661.440918,3322.746094,5790.972168,5302.362305,6701.762207,0,0,0,3252.813721,2576.087158,1861.453125,1326.656372,762.6827393,778.5040283,null,206,"827.57-H2",null,null,"pos2397",0.11981194588451478,1]
[824.5569532823059,4.2594453733333335,"C46H81O10P",4,"PG(18:0/22:5(4Z,7Z,10Z,13Z,16Z))",5,0,"Lipids: Glycerophospholipids",0.23441636268480526,{"v":-29.124792500762606,"d":"-29.1"},null,"0c'1c'2c'5c","[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",222.02730140000006,"826.57-H2",null,{"v":2,"d":"2.0"},"xNa+xC13",{"v":0.5,"d":"0.50"},0.5,14294,"pos206",{"v":1.1032786546836604,"d":"1.10"},{"v":0.672536966226035,"d":"0.673"},"H","pos",12,13586.3877,10736.25488,6963.605957,14294.24805,10820.66992,8691.336914,9386.962891,10263.33105,7165.460938,12072.71191,8934.785156,13509.95313,0,0,0,5194.477051,5343.251953,3118.665283,3056.145508,1653.926514,1517.126953,null,206,"826.57-H2",null,1,"pos2373",0.07026365283279828,1]
[772.5250648482196,4.268500928333333,"C42H77O10P",10,"PG(16:0/20:3(5Z,8Z,11Z))",7,0,"Lipids: Glycerophospholipids",-0.49855827581527845,{"v":-28.850856362528997,"d":"-28.9"},null,"0c'1c'2c'5c","PG(16:0/20:3(5Z,8Z,11Z))",0,"bp",null,null,"xNa+",null,0.68,13479,"pos801",{"v":1.2015333255399638,"d":"1.20"},{"v":0.717950227293202,"d":"0.718"},"H","pos",18,4994.500977,5819.247559,8005.770508,5367.263184,6717.143555,9973.209961,4342.234863,4906.282227,8437.382813,4362.759277,4770.598145,13478.92188,0,0,0,3175.647705,2406.465332,2732.69043,2056.128662,1345.153931,1244.601929,null,801,"bp",null,1,"pos3773",0.05523107936275932,1]
[782.5432977937547,4.2796304,{"$nulls":3},0.10000000149011612,{"$nulls":5},"0c'1c'2c'5c","[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",180.01471290000006,"potential bp","xNa+",{"$nulls":3},0.18,7225,"pos206",{"v":1.4546492315745765,"d":"1.45"},{"v":0.07132046118804612,"d":"0.071"},null,"pos",17,3365.32373,4690.035645,4585.107422,4510.719727,4708.245605,6039.774902,4294.932617,4294.689453,5305.314941,5080.516602,6081.483887,7225.444824,0,0,0,3227.668213,2941.791748,1338.221436,688.3063965,714.6224976,0,null,206,"potential bp",null,null,"pos2399",2.166100814945163,1]
[826.5725131179493,4.280290773333333,{"$nulls":6},0.1489595291444039,null,null,"0c'1c'2c'5c","[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",224.04279640000004,"824.55+H2",null,"C45","xC13",0.63,0.63,15840,"pos206",{"v":1.0761509854127376,"d":"1.08"},{"v":0.7621398336701378,"d":"0.762"},null,"pos",12,12446.4873,13207.18652,7862.876953,11420.25977,13051.42676,9644.298828,8224.341797,12239.78125,8212.692383,11253.72949,8975.547852,15839.5918,0,0,0,6305.324219,4300.763672,2920.622559,2194.333496,1535.144653,1197.622192,null,206,"824.55+H2",null,1,"pos2369",0.035169302010706685,1]
[841.5828871939601,4.280341673333334,{"$nulls":6},-0.4667307808605812,null,null,"0c'1c'2c'5c","[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",239.052641,"843.59-H2",null,"C44","xC13",null,0.45,10858,"pos206",{"v":1.1178701478797752,"d":"1.12"},{"v":0.6612904519204714,"d":"0.661"},null,"pos",16,9336.082031,7240.865234,5830.883789,10857.87109,8161.141602,5146.429688,7017.788086,7801.145996,2899.7146,10856.7793,5559.348145,8632.917969,0,0,0,3148.305908,1550.905396,1320.220337,0,907.397522,0,null,206,"843.59-H2",null,1,"pos2382",0.07609143907490476,1]
[646.4960868435171,4.281748128333334,{"$nulls":9},"0c'1c'2c'5c","[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",43.9687649,"648.51-H2",{"$nulls":4},0.24,8021,"pos206",{"v":0.7433755242481018,"d":"0.74"},{"v":0.05949246951663802,"d":"0.059"},null,"pos",18,8020.733398,7707.617676,6209.650391,7245.991699,7286.76123,5577.889648,5487.836426,6391.464355,3872.047852,5429.984863,4711.903809,6166.284668,0,0,0,4127.306152,3649.008057,2973.870605,3363.404541,1761.118896,2111.877441,null,206,"648.51-H2",null,null,"pos2395",2.4025067815931385,1]
[827.5757307194434,4.282390175000001,{"$nulls":3},0.10000000149011612,{"$nulls":5},"0c'1c'2c'5c","[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",225.04598120000003,"825.56+H2","xC13",{"$nulls":3},0.27,7877,"pos206",{"v":1.0700769804852512,"d":"1.07"},{"v":0.740989648006485,"d":"0.741"},null,"pos",17,6109.499512,6394.83252,4540.107422,6616.51123,7666.952637,4647.699707,3694.091064,5335.854004,4649.158691,5689.38916,4672.083008,7877.390137,0,0,0,3100.232422,2558.016602,1457.400757,672.9476318,735.5669556,0,null,206,"825.56+H2",null,null,"pos2396",0.04307376048619014,1]
[482.2380606129787,4.282499963333334,"C22H34N4O8",3,"Ile-Thr-Ser-Tyr",1,0,"Peptide(tetra-)",0.8307375821729589,{"v":-133.50846668113883,"d":"-133.5"},null,"0c'1c'2c'5c","[GL (8:0/8:0)] 1-(8-[3]-ladderane-octanoyl-2-(8-[3]-ladderane-octanyl)-sn-glycerol",-168.2889113,"fragment?",{"$nulls":3},0.33,0.33,10028,"pos303",{"v":0.717565083172513,"d":"0.72"},{"v":0.14925612344227845,"d":"0.149"},"H","pos",12,10028.08301,8625.241211,6314.241699,7770.342773,7756.525391,6851.11084,8150.934082,10015.80664,4947.946289,5671.165039,6957.511719,5287.176758,0,0,0,5825.421387,7553.163086,5937.362305,4665.14209,3483.074463,3005.101318,null,303,"fragment?",null,null,"pos2832",1.2902546117532179,1]
[774.5408609784195,4.284614844999999,"C42H79O10P",9,"[PG (18:1/18:1)] 1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)",5,0,"Lipids: Glycerophospholipids",-0.29568333618245,{"v":-28.366263922609384,"d":"-28.4"},null,"0c'1c'2c'5c","[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",172.01242680000007,"potential bp","C3H9O6P",-0.4,"xNa+xC13",0.43,0.43,43817,"pos206",{"v":1.0643704038817048,"d":"1.06"},{"v":0.7898844620633385,"d":"0.790"},"H","pos",12,37865.09375,27845.24609,27997.16992,40147.00781,30813.95703,28671.3125,27821.44141,28027.88477,24443.97656,33159.64063,22762.54297,43817.31641,0,0,0,14373.48535,13218.0752,9723.083984,7166.954102,5393.023438,5105.556641,null,206,"potential bp",null,1,"pos2352",0.02811429204281209,1]
[909.5437327044432,4.291338913333333,"C55H74MgN4O6",1,"bacteriochlorophyll a",0.10000000149011612,0,0,5.643210119339808,{"v":-63.119253486383165,"d":"-63.1"},null,"0c'1c'2c'5c","[GL (8:0/8:0)] 1-(8-[3]-ladderane-octanoyl-2-(8-[3]-ladderane-octanyl)-sn-glycerol",259.00994660000003,"911.56-H2","xC13",null,null,{"v":0.3,"d":"0.30"},0.34,9394,"pos303",{"v":0.7232044517601022,"d":"0.72"},{"v":0.1520218156409838,"d":"0.152"},"H","pos",12,7975.502441,6610.085938,5225.86084,9394.010742,7273.946777,4613.309082,6681.228516,6405.200195,4047.667725,5963.092773,4636.805176,3727.830322,0,0,0,4736.909668,4416.52002,4055.161377,3127.500977,2577.747314,2136.845947,null,303,"911.56-H2",null,null,"pos2835",1.059443126731549,1]
[483.24619232426653,4.2929916666666665,{"$nulls":6},4.226277944557543,null,null,"0c'1c'2c'5c","[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",-119.28095109999998,"fragment?",{"$nulls":3},0.28,0.28,9204,"pos206",{"v":0.6718811695031434,"d":"0.67"},{"v":0.03648731247794361,"d":"0.036"},null,"pos",12,8729.648438,8319.913086,9203.996094,7448.136719,8949.055664,8126.67041,6767.935059,7959.076172,7908.919434,5218.282715,7212.210449,5208.777832,0,0,0,4751.053223,6891.595215,5264.435059,3981.991211,3983.07251,3083.608154,null,206,"fragment?",null,null,"pos2392",5.398323264810774,1]
[933.5418841547347,4.29369261,{"$nulls":3},0.10000000149011612,{"$nulls":5},"0c'1c'2c'5c","[GL (8:0/8:0)] 1-(8-[3]-ladderane-octanoyl-2-(8-[3]-ladderane-octanyl)-sn-glycerol",283.00610800000004,"potential bp|C13 isotope #1","xNa+",{"$nulls":3},0.44,6810,"pos303",{"v":0.8494931562165922,"d":"0.85"},{"v":0.5858156797674671,"d":"0.586"},null,"pos",18,6619.537598,4554.20166,3313.753418,6810.197266,4850.663086,2624.68335,5413.540039,4311.883789,3979.649902,5586.460938,3558.505859,3162.059082,0,0,0,4132.755859,4128.213379,3235.370361,2399.25415,2152.477539,1646.61438,null,303,"potential bp|C13 isotope #1",null,null,"pos2839",0.11791741596547047,1]
[648.511660293994,4.294971281666666,"C43H68O4",2,"[GL (8:0/8:0)] 1-(8-[5]-ladderane-octanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",5,0,"Lipids: Glycerolipids",-0.15374569600926036,{"v":-16.415213795323606,"d":"-16.4"},null,"0c'1c'2c'5c","[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",45.98433220000004,"646.49+H2",null,2.1,"xC13",0.36,0.36,20360,"pos206",{"v":0.7760350032626221,"d":"0.78"},{"v":0.11843226923761589,"d":"0.118"},"H","pos",12,20110.19336,17183.22656,14690.18457,20359.69336,19544.36914,16124.91797,15118.33984,15202.93555,11641.52441,12879.08301,12841.4375,14620.57617,0,0,0,11222.15625,8625.000977,7721.643066,6016.355957,5023.397461,4297.661621,null,206,"646.49+H2",null,1,"pos2362",1.7944425687108214,1]
[775.544436894553,4.295377788333334,{"$nulls":3},0.10000000149011612,{"$nulls":5},"0c'1c'2c'5c","[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",173.01598460000002,"potential bp|C13 isotope #1","xC13",null,"xNa+",0.44,0.44,20287,"pos206",{"v":1.0479120142806713,"d":"1.05"},{"v":0.8374743258687372,"d":"0.837"},null,"pos",12,17213.2832,13816.72852,12760.42188,18361.45117,13926.11719,13348.41602,12926.15918,12316.55566,11470.63477,15046.75586,10554.86328,20286.90234,0,0,0,6579.956543,6299.065918,4295.976563,3913.708984,2008.864502,2529.86499,null,206,"potential bp|C13 isotope #1",null,null,"pos2363",0.016785806821902182,1]
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[842.586683089655,4.296414456666667,{"$nulls":3},0.10000000149011612,{"$nulls":5},"0c'1c'2c'5c","[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",240.05639840000003,"843.59-H2|C13 isotope #1","xC13",{"$nulls":3},0.29,5272,"pos206",{"v":1.0997915548333015,"d":"1.10"},{"v":0.6967321388480445,"d":"0.697"},null,"pos",15,4592.078125,4196.910645,2726.822021,5139.462891,4314.850586,2955.364746,3553.62085,3648.650635,1638.333008,5271.55127,2862.186279,4531.253906,0,0,0,1948.560913,824.0103149,687.4277344,0,0,0,null,206,"843.59-H2|C13 isotope #1",null,null,"pos2416",0.0589480611556341,1]
[908.5401920316283,4.299174131666666,{"$nulls":9},"0c'1c'2c'5c","[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",306.0063089,"906.52+H2","C8H18O4S4","C54","xC13",0.35,0.35,15894,"pos206",{"v":0.723116231681529,"d":"0.72"},{"v":0.18527995525749574,"d":"0.185"},null,"pos",12,15216.31543,12402.05762,9117.81543,15893.52441,12835.34277,8912.47168,12496.14453,9857.37793,7860.668457,10189.00293,8207.808594,8167.722656,0,0,0,8286.43457,8567.045898,6527.115234,5253.912598,4103.635742,3478.121582,null,206,"906.52+H2",null,1,"pos2368",1.079247408484131,1]
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[843.5985840070974,4.305887773333334,{"$nulls":6},-0.410122938162667,null,null,"0c'1c'2c'5c","[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",241.0682601000001,"841.58+H2",{"$nulls":4},0.26,10623,"pos206",{"v":1.1141486344611862,"d":"1.11"},{"v":0.5515743488184033,"d":"0.552"},null,"pos",15,8926.953125,7637.665039,6272.015137,7787.866699,10622.92188,6640.307129,5300.084473,7158.981445,4279.306641,9506.263672,6319.353027,9617.787109,0,0,0,2683.717041,1041.84314,867.9119263,0,0,0,null,206,"841.58+H2",null,null,"pos2384",0.14324885926637856,1]
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[792.5711460127008,4.307470613333334,{"$nulls":3},0.10000000149011612,{"$nulls":5},"0c'1c'2c'5c","[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",190.0423509000001,"potential bp|C13 isotope #1","xC13",{"$nulls":3},0.28,11904,"pos206",{"v":1.0773568435222232,"d":"1.08"},{"v":0.7303929406767604,"d":"0.730"},null,"pos",17,11127.625,7817.76709,8167.581055,11903.67676,10153.62207,7016.933105,7596.438965,7441.553223,4820.661133,10947.45605,6657.270996,11605.62012,0,0,0,4283.960449,2125.556885,1792.658081,0,1025.968994,904.6807861,null,206,"potential bp|C13 isotope #1",null,null,"pos2379",0.046428860345540786,1]
[932.538160308257,4.309774101666666,{"$nulls":3},0.10000000149011612,null,null,3.957339817091987,null,null,"0c'1c'2c'5c","[GL (8:0/8:0)] 1-(8-[3]-ladderane-octanoyl-2-(8-[3]-ladderane-octanyl)-sn-glycerol",282.00247620000005,"potential bp","xNa+","C50","xC13",0.38,0.43,12343,"pos303",{"v":0.9160471671463736,"d":"0.92"},{"v":0.7886644220206448,"d":"0.789"},null,"pos",12,12110.55273,8517.165039,5124.959961,12342.95508,8890,4805.094727,10213.43457,7971.396973,5434.020508,10675.78711,7238.120117,5676.760254,0,0,0,8305.114258,6220.445313,5282.224121,4320.748535,3748.772217,2918.741699,null,303,"potential bp",null,1,"pos2830",0.027708435479622734,1]
[761.5649494654904,4.311292591666667,{"$nulls":3},0.10000000149011612,{"$nulls":5},"0c'1c'2c'5c","[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",159.03673060000006,"758.54+H2|C13 isotope #1","xC13",null,null,0.74,0.74,33707,"pos206",{"v":1.1032208020955419,"d":"1.10"},{"v":0.7628573766604956,"d":"0.763"},null,"pos",12,25547.37891,19996.06055,15826.13965,23331.53125,20692.18164,15519.08496,14223.85059,16651.47461,13158.68164,19253.41016,14743.49707,33707.28906,0,0,0,7187.331543,5642.150879,3095.401123,2098.935303,1230.777466,1002.979431,null,206,"758.54+H2|C13 isotope #1",null,null,"pos2355",0.03656649948376621,1]
[598.4961181603047,4.311537961666667,{"$nulls":9},"0c'1c'2c'5c","[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",-4.031103099999996,"600.51-H2",null,"C40","xC13",{"v":0.4,"d":"0.40"},0.4,18596,"pos206",{"v":0.7618199460591697,"d":"0.76"},{"v":0.2980438618930994,"d":"0.298"},null,"pos",12,16128.68848,12292.38965,15621.92578,18595.66602,12320.23145,15968.41211,13696.92383,10386.16211,13719.27539,9095.061523,8320.59082,16137.18652,0,0,0,9062.021484,7181.994629,6119.150879,5198.94043,3679.697021,2895.598389,null,206,"600.51-H2",null,1,"pos2365",0.5341260420578847,1]
[625.5149884532728,4.312886118333334,{"$nulls":3},0.10000000149011612,{"$nulls":5},"0c'1c'2c'5c","[GL (8:0/8:0)] 1-(8-[3]-ladderane-octanoyl-2-(8-[3]-ladderane-octanyl)-sn-glycerol",-25.0121087,"623.50+H2","xC13",null,null,{"v":0.4,"d":"0.40"},0.7,12853,"pos303",{"v":0.5771366191958113,"d":"0.58"},{"v":0.3817481331540663,"d":"0.382"},null,"pos",12,11872.76465,6460.591797,2800.303467,12853.34766,7125.013672,2767.547363,9433.454102,5056.252441,1872.282349,5919.383789,4157.669434,2119.955811,0,0,0,5126.054688,4825.399414,3838.290771,2797.906006,2088.709961,1903.80896,null,303,"623.50+H2",null,null,"pos2827",0.3629581056781981,1]
[484.2541600386603,4.313185233333333,{"$nulls":3},0.10000000149011612,{"$nulls":5},"0c'1c'2c'5c","[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",-118.27298369999994,"fragment?|C13 isotope #1","xC13",{"$nulls":3},0.36,7292,"pos206",{"v":0.7861951542098079,"d":"0.79"},{"v":0.39077060724425683,"d":"0.391"},null,"pos",18,4262.513184,7228.552246,6711.414063,3819.762939,7104.312988,7291.572754,4254.562988,5718.447266,6692.336914,2802.497559,5951.94873,5556.254883,0,0,0,3613.211914,3333.21875,2576.058594,2235.866943,2487.140137,1295.022583,null,206,"fragment?|C13 isotope #1",null,null,"pos2398",0.3085900613054542,1]
[482.73950506742045,4.314645343333334,{"$nulls":9},"0c'1c'2c'5c","[GL (8:0/8:0)] 1-(8-[3]-ladderane-octanoyl-2-(8-[3]-ladderane-octanyl)-sn-glycerol",-167.787467,"fragment?",{"$nulls":3},0.25,0.43,6592,"pos303",{"v":0.8441831664242021,"d":"0.84"},{"v":0.5154820114191281,"d":"0.515"},null,"pos",12,5804.529785,4035.131592,2963.389893,5082.463379,4796.185547,3819.873779,6591.928223,4037.374268,2839.046143,4097.932617,3679.545898,3030.641846,0,0,0,3443.784912,4275.69873,3743.68457,2612.014648,2520.37085,2261.261475,null,303,"fragment?",null,null,"pos2840",0.18834534760679303,1]
[649.5150188291464,4.316112051666667,{"$nulls":3},0.10000000149011612,{"$nulls":5},"0c'1c'2c'5c","[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",46.98768760000007,"646.49+H2|C13 isotope #1","xC13",null,null,0.33,0.33,10171,"pos206",{"v":0.792225087474823,"d":"0.79"},{"v":0.34136152394757,"d":"0.341"},null,"pos",12,10170.51074,8006.626465,6356.285156,9329.34375,9553.543945,6265.501465,6908.272461,6695.335938,4993.1875,5724.526855,5024.036133,8687.429688,0,0,0,4820.646973,3781.87793,3954.852539,2675.875,2516.403076,1925.834106,null,206,"646.49+H2|C13 isotope #1",null,null,"pos2388",0.38801229815831584,1]
[927.5828083373641,4.317699078333334,{"$nulls":3},0.10000000149011612,{"$nulls":5},"0c'1c'2c'5c","[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",325.04739570000004,"929.59-H2","xNH3","C47","xC13",0.44,0.44,10520,"pos206",{"v":1.0065521435444782,"d":"1.01"},{"v":0.9805713916766031,"d":"0.981"},null,"pos",12,8004.519043,7193.07666,6282.359375,10163.89844,8422.243164,5571.228027,8336.348633,7388.929199,4014.836914,10520.36426,5822.643555,5277.687012,0,0,0,6206.248535,4526.397461,4427.737305,1902.506958,3548.140137,1980.558472,null,206,"929.59-H2",null,1,"pos2385",0.00024316622932009287,1]
[636.5114304049156,4.319109273333334,{"$nulls":9},"0c'1c'2c'5c","[GL (8:0/8:0)] 1-(8-[3]-ladderane-octanoyl-2-(8-[3]-ladderane-octanyl)-sn-glycerol",-14.015692599999966,"638.53-H2",{"$nulls":4},0.78,7924,"pos303",{"v":0.8366771278699151,"d":"0.84"},{"v":0.7347554724483957,"d":"0.735"},null,"pos",18,7356.483887,3976.182373,1460.490845,6994.654297,5053.529785,1523.094971,7924.275879,3846.645996,1249.43103,4941.213379,3253.832031,2508.696533,0,0,0,4217.322266,2742.028564,2122.774658,2026.67749,1279.141602,1210.611572,null,303,"638.53-H2",null,null,"pos2836",0.047065895031152334,1]
[622.4958114180293,4.319384243333333,{"$nulls":9},"0c'1c'2c'5c","[GL (8:0/8:0)] 1-(8-[3]-ladderane-octanoyl-2-(8-[3]-ladderane-octanyl)-sn-glycerol",-28.031279400000017,"624.51-H2","-C2H4","C44","xC13",0.38,0.69,24004,"pos303",{"v":0.5854141322156273,"d":"0.59"},{"v":0.37646493942002457,"d":"0.376"},null,"pos",12,23334.24609,15367.24707,5955.003418,24003.75,15213.63672,6030.009277,18988.48828,11692.33691,4104.234375,15193.36719,7725.955078,3223.221924,0,0,0,10823.83398,9733.746094,8570.717773,6382.711426,4320.367188,4368.380371,null,303,"624.51-H2",null,1,"pos2822",0.33932766585733826,1]
[483.7476343802741,4.321462913333334,{"$nulls":9},"0c'1c'2c'5c","[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",-118.77950919999995,"fragment?",{"$nulls":4},0.18,6380,"pos206",{"v":0.7522503670562987,"d":"0.75"},{"v":0.12705748712949744,"d":"0.127"},null,"pos",18,6379.693848,4869.473633,4652.37207,4037.553223,3590.760498,4846.438477,4183.248535,5379.160156,5804.371094,3877.801025,4311.909668,3772.228271,0,0,0,3275.923096,4097.5625,4137.100586,1943.042236,2205.380859,1518.402954,null,206,"fragment?",null,null,"pos2408",1.7832250812067323,1]
[760.5614566061736,4.32204351,{"$nulls":9},"0c'1c'2c'5c","[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",158.03325300000006,"758.54+H2","C5H6N2O4","C41","xNa+xC13",0.85,0.85,74268,"pos206",{"v":1.212913711863307,"d":"1.21"},{"v":0.55590398853038,"d":"0.556"},null,"pos",12,50876.31641,42259.61328,33716.30469,53726.26172,44094.75,33179.73828,32192.67188,38917.67188,23981.77148,48060.21875,31532.98633,74267.60938,0,0,0,19726.30859,11469.83984,6030.261719,4394.751465,3051.506592,2445.280518,null,206,"758.54+H2",null,1,"pos2347",0.15065675787265662,1]
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[589.5515135608068,4.32759899,{"$nulls":9},"0c'1c'2c'5c","[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",-12.975696099999936,"fragment?",{"$nulls":4},0.34,10279,"pos206",{"v":1.1464577904719015,"d":"1.15"},{"v":0.6084735108094539,"d":"0.608"},null,"pos",17,7905.772949,6618.823242,5109.130371,7262.347656,6982.907227,5143.081055,5055.786133,6288.78125,3943.093994,7007.537109,5222.794434,10278.90723,0,0,0,2888.37085,1874.528198,1579.890503,1163.775757,849.647583,0,null,206,"fragment?",null,null,"pos2386",0.10764671674531398,0.6057873644507308]
[882.5249508902873,4.32799629,{"$nulls":3},0.10000000149011612,{"$nulls":5},"0c'1c'2c'5c","[GL (8:0/8:0)] 1-(8-[3]-ladderane-octanoyl-2-(8-[3]-ladderane-octanyl)-sn-glycerol",231.99293809999995,"potential bp","xNa+","C47","xC13",0.29,0.36,14899,"pos303",{"v":0.6589144289296737,"d":"0.66"},{"v":0.20539610230770514,"d":"0.205"},null,"pos",12,12875.92773,9721.375,6587.524414,14898.91699,9821.586914,7408.474609,10616.63086,7849.481445,6242.51416,8473.152344,5346.184082,5410.967285,0,0,0,6908.355469,6734.430664,5487.123535,4096.47168,3930.26001,3433.258789,null,303,"potential bp",null,1,"pos2825",0.841814617507368,1]
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[758.5456543253099,4.336254408333334,{"$nulls":9},"0c'1c'2c'5c","[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",156.01748080000004,"760.56-H2","C5H4N2O4",{"$nulls":3},0.96,13950,"pos206",{"v":1.4311841192228345,"d":"1.43"},{"v":0.6478325255356259,"d":"0.648"},null,"pos",15,2587.69751,4874.87793,6415.72168,2875.251953,5663.728516,7442.79248,2027.305176,4255.367676,6024.323242,2540.666992,3371.585938,13950.14551,0,0,0,1449.430664,1299.654175,792.0041504,0,0,0,null,206,"760.56-H2",null,null,"pos2374",0.09007593436501231,1]
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[936.5686780883957,4.348619405,{"$nulls":3},0.10000000149011612,{"$nulls":5},"0c'1c'2c'5c","[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",334.0324482000001,"936.56-H2|C13 isotope #2","xNa+",null,null,0.55,0.55,9853,"pos206",{"v":1.1079063829490858,"d":"1.11"},{"v":0.5385762817938569,"d":"0.539"},null,"pos",12,6647.979004,7329.370117,8177.077148,7353.865723,8234.132813,8111.521973,5739.670898,6885.805176,8522.102539,6257.030273,8434.914063,9853.085938,0,0,0,6132.647461,3778.537842,3394.967773,2454.618652,1536.007446,1592.781982,null,206,"936.56-H2|C13 isotope #2",null,null,"pos2389",0.1641739054388283,1]
[793.7157383128573,4.349212493333334,{"$nulls":9},"0c'1c'2c'5c","[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",191.18691760000002,"potential bp",{"$nulls":4},0.12,5132,"pos206",{"v":0.8838524162233984,"d":"0.88"},{"v":0.15001402433719518,"d":"0.150"},null,"pos",18,4858.633789,4941.44873,4987.664063,4334.089355,4420.004395,5079.848145,4155.272949,5132.48291,4276.074219,4864.12793,4117.567871,4088.489746,627.6511841,0,573.7141113,4026.0979,2741.820068,1620.323242,998.041687,834.7033081,735.954895,null,206,"potential bp",null,null,"pos2418",1.659006217228947,1]
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[572.4802530782883,4.351715738333334,{"$nulls":9},"0c'1c'2c'5c","[GL (8:0/8:0)] 1-(8-[3]-ladderane-octanoyl-2-(8-[3]-ladderane-octanyl)-sn-glycerol",-78.04676730000006,"fragment?","-C6H6",{"$nulls":3},0.24,5085,"pos303",{"v":0.4861262760509948,"d":"0.49"},{"v":0.0543197247290391,"d":"0.054"},null,"pos",18,5033.023438,5085.26709,3257.499756,4682.266602,4743.047852,2971.66333,2945.383057,3045.132324,2347.507324,2386.466553,2253.71582,1862.140747,0,0,0,2467.94751,2332.136963,1790.696167,1774.843384,1361.118042,1404.237183,null,303,"fragment?",null,null,"pos2844",4.5371925464478675,0.5229867324899722]
[652.5427368942514,4.351868495000001,{"$nulls":9},"0c'1c'2c'5c","[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",50.015395900000044,"654.56-H2",null,"C41","xC13",0.71,0.71,224608,"pos206",{"v":0.9305956636373237,"d":"0.93"},{"v":0.6865515989534046,"d":"0.687"},null,"pos",12,224607.8125,176112.7031,143188.6719,221902.6563,184156.8281,150494.1875,169047.125,144062.0313,121500.7969,172971.625,138622.5,194565.4063,0,0,0,109983.8203,84599.34375,50779.67578,33675.67188,19353.06055,17219.84375,null,206,"654.56-H2",null,1,"pos2338",0.064015198050234,1]
[368.071728042456,4.35421202,{"$nulls":9},"0c'1c'2c'5c","[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",-234.45539779999996,"fragment?",{"$nulls":3},0.19,0.35,8659,"pos206",{"v":1.0766938139620426,"d":"1.08"},{"v":0.7383257402711791,"d":"0.738"},null,"pos",12,8658.542969,6658.048828,4673.917969,7887.768066,8238.46875,4416.906738,8604.958984,5432.006836,4494.04541,8222.12207,5541.394531,7760.141602,0,0,0,4106.009277,4618.208496,3863.772461,2866.411133,3016.406494,3167.345947,null,206,"fragment?",null,null,"pos2393",0.043361708884260025,1]
[638.527417757118,4.35938975,{"$nulls":9},"0c'1c'2c'5c","[GL (8:0/8:0)] 1-(8-[3]-ladderane-octanoyl-2-(8-[3]-ladderane-octanyl)-sn-glycerol",-11.999710499999992,"636.51+H2",{"$nulls":4},0.52,7255,"pos303",{"v":0.6987867308407019,"d":"0.70"},{"v":0.4235640849194098,"d":"0.424"},null,"pos",18,7254.619141,3681.727539,2770.264893,5590.84082,4536.499512,2393.203369,5533.829102,3548.847412,2435.832275,4014.01709,2829.481934,2734.499268,0,0,0,3093.66626,3210.810547,1776.449829,1102.768555,1203.566895,727.3669434,null,303,"636.51+H2",null,null,"pos2838",0.30917187788873124,1]
[819.731413608027,4.363147003333333,{"$nulls":9},"0c'1c'2c'5c","[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",217.2019113,"821.74-H2",{"$nulls":4},0.23,5601,"pos206",{"v":0.9791465176364131,"d":"0.98"},{"v":0.6326826992110167,"d":"0.633"},null,"pos",16,5140.346191,4666.861328,4757.089355,4967.115234,4294.694336,5095.217285,5056.817383,5600.82666,3535.822266,4752.416504,4526.410156,4981.753906,0,0,519.9707031,4222.155762,2871.998291,1829.888916,759.8052368,0,0,null,206,"821.74-H2",null,null,"pos2414",0.08909490276812969,1]
[885.5429152106136,4.365500894999999,{"$nulls":3},0.10000000149011612,{"$nulls":5},"0c'1c'2c'5c","[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",283.0105549,"potential bp|C13 isotope #1","xNa+",null,null,0.42,0.42,12198,"pos206",{"v":0.9466868275234498,"d":"0.95"},{"v":0.5908711231953803,"d":"0.591"},null,"pos",12,10860.8418,8626.101563,9396.933594,12197.54004,10002.71094,9347.0625,9413.889648,7167.489746,8690.759766,9328.943359,8010.694824,10004.34766,0,0,0,7891.404297,7097.410645,4812.644531,4355.873535,2787.730469,3092.575684,null,206,"potential bp|C13 isotope #1",null,null,"pos2378",0.11373074198673774,1]
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[606.5495685229077,4.488675011666667,{"$nulls":3},0.10000000149011612,{"$nulls":5},"0c'1c'2c'5c",null,1.0028909999999769,"bp|C13 isotope #1","xC13",{"$nulls":3},0.54,10693,"pos531",{"v":0.7942335019879233,"d":"0.79"},{"v":0.5918510182237661,"d":"0.592"},null,"pos",18,10693.08496,6419.157227,3328.226318,9681.452148,6487.327148,3418.688965,7683.500488,6295.479492,3325.358398,7182.355469,4477.733398,4574.416016,0,0,0,4768.752441,3650.724365,1789.53833,1431.195313,1056.708618,914.2905273,null,531,"bp|C13 isotope #1",null,null,"pos3334",0.1226091249606727,1]
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[752.5353412309904,4.716497621666666,{"$nulls":9},"0c'1c'2c'5c",null,98.98841019999998,"potential bp",{"$nulls":4},0.37,8786,"pos507",{"v":0.8100620591845709,"d":"0.81"},{"v":0.38779507027280047,"d":"0.388"},null,"pos",14,8785.716797,6212.698242,4934.591309,8047.033203,5721.686523,3740.684082,5022.691406,4509.664063,4333.710449,6326.012695,4795.075684,5025.883789,0,0,0,1886.775635,1158.991455,0,0,0,0,null,507,"potential bp",null,null,"pos3289",0.35168010820661333,1]
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[434.2067861828969,5.465779803333334,{"$nulls":3},0,{"$nulls":7},94.01805560000003,"potential bp","xK+",null,null,0.12,1.73,19442,"pos168",{"v":0.7759389354970783,"d":"0.78"},{"v":0.8225116988340773,"d":"0.823"},null,"pos",7,13561.02832,11494.71973,0,18563.16406,0,0,13870.3916,11334.67285,2488.750732,19441.73047,0,0,18787.96875,0,0,16817.54297,20314.44531,15806.90723,18393.76172,14560.17969,15786.20801,null,168,"potential bp",null,null,"pos2175",0.019522637257325504,1]
[265.16538493614394,5.562953961666667,{"$nulls":3},0,{"$nulls":6},"N-Undecanoylglycine",21.981861899999984,"2M+Na","xNa+",null,null,0.09,0.91,14785,"pos705",{"v":1.3598476530973813,"d":"1.36"},{"v":0.38430479803222306,"d":"0.384"},null,"pos",12,4581.169434,2745.001709,2800.665527,7920.172852,3045.141846,2609.371094,4351.677734,14785.06641,2549.280029,6680.688477,3477.664551,3612.602051,5011.919922,1763.62561,2835.993164,8376.55957,6713.013184,8320.626953,7244.875977,7423.337402,7421.822266,null,705,"2M+Na",null,null,"pos3626",0.3374456790997093,1]
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[781.5967831062533,5.73772943,{"$nulls":6},-2.2478134475161333,null,null,"0c'1c'2c'5c",null,4.031347100000062,"potential bp",{"$nulls":4},0.7,11831,"pos768",{"v":1.097605730801885,"d":"1.10"},{"v":0.8519412592879104,"d":"0.852"},null,"pos",13,4779.497559,7783.859375,5299.773926,4463.38623,6072.442383,8829.6875,3663.927002,6161.904297,6327.040527,3592.64502,4183.118652,11830.91113,0,0,0,1674.063721,0,0,0,0,0,null,768,"potential bp",null,null,"pos3727",0.01425458009249809,1]
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[697.5044293011306,5.812040766666667,"C39H72NO7P",5,"PE(18:3(6Z,9Z,12Z)/P-16:0)",0.10000000149011612,0,"Lipids: Glycerophospholipids",-0.3020746055984851,{"v":-3.233962748701298,"d":"-3.2"},null,"0c'1c'2c'5c","PE(18:1(11Z)/P-18:1(11Z))",-30.04677060000006,"699.52-H2","x-H2O",3.5,"xC13",0.74,0.74,25375,"pos31",{"v":1.41548837000533,"d":"1.42"},{"v":0.2582782594416616,"d":"0.258"},"H","pos",12,8671.398438,14071.29297,17557.57031,12773.17773,15162.31836,15644.01855,11555.76465,15380.22559,19538.04492,14256.48145,17412.64844,25375.42188,0,0,0,8608.672852,4360.049316,3033.392334,2552.23291,1579.578857,1467.235962,null,31,"699.52-H2",null,1,"pos899",0.589123471752426,1]
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[685.5050462347552,5.874497223333334,{"$nulls":9},"0c'1c'2c'5c","PE(18:1(11Z)/P-18:1(11Z))",-42.0460822,"propylation","-C3H6",null,null,0.68,0.68,48128,"pos31",{"v":1.5757405844377594,"d":"1.58"},{"v":0.44854810166663306,"d":"0.449"},null,"pos",12,13288.7998,15614.46582,22781.4668,16566.5,17118.92578,21161.67969,15080.66992,16818.72656,20367.63867,18258.54688,15055.41406,48127.76953,0,0,0,8785.648438,5528.399414,4668.526367,2416.162598,1659.432983,1705.289673,null,31,"propylation",null,null,"pos890",0.2754515577360775,1]
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[173.99161862541143,2.318172225,{"$nulls":3},0,{"$nulls":7},0,"bp",{"$nulls":3},0.13,0.33,20674,"neg695",{"v":1.1593103086204526,"d":"1.16"},{"v":0.5701721768714374,"d":"0.570"},null,"neg",12,16649.29492,11486.57617,11598.72559,14822.15723,11530.40625,11191.13477,10627.46777,15067.61914,14995.3457,14623.93359,10767.27051,20673.52344,13486.71875,16897.8418,13587.98633,13630.18262,11760.83594,15201.12988,15262.72852,14248.55762,11232.50195,null,695,"bp",null,null,3610,0.13239042790931774,0.9170511000709723]
[103.02297685186046,2.7955444700000003,{"$nulls":3},0,{"$nulls":7},0,"bp",{"$nulls":3},0.12,0.32,15930,"neg758",{"v":1.1554334244218663,"d":"1.16"},{"v":0.48722497476415727,"d":"0.487"},null,"neg",12,15324.58008,9120.567383,9244.373047,12249.57715,8457.808594,12791.59375,9366.277344,15929.98828,14858.9668,12453.4043,12412.69141,14059.90234,10727.03418,13337.5459,13410.41895,11974.32227,9545.194336,10873.19824,12432.39453,12900.25293,13668.28418,null,758,"bp",null,null,3712,0.22632792203912747,0.08235281953721127]
[183.99577007602932,3.8812999783333333,{"$nulls":3},0,{"$nulls":7},0,"bp",{"$nulls":3},0.11,0.11,104719,"neg212",{"v":0.9954703811786254,"d":"1.00"},{"v":0.9161185547472143,"d":"0.916"},null,"neg",12,100227.7188,95411.83594,102811,97024.64063,96723.10938,95444.94531,90086.92969,100759.0547,101695.5,104719.2578,93169.07031,99210.35938,109208.8281,93297.10156,87132.875,115223.2031,89304.53906,96510.72656,94721.16406,96781.99219,83100.58594,null,212,"bp",null,1,1908,0.004276975168228194,0.9665328349254696]
[266.15513887166645,4.04917938,"C12H26O4S",1,"sodium dodecyl sulfate",0,0,0,-0.15452762577095355,{"v":-21.63520762247618,"d":"-21.6"},null,null,"sodium dodecyl sulfate",0,"bp",null,-1.2,"xC13xS34",0.06,0.98,466804,"neg76",{"v":1.5786357658212782,"d":"1.58"},{"v":0.3957763232165711,"d":"0.396"},"H","neg",12,179033.2656,88238.13281,212074.7813,466803.8125,125444.6719,69472.23438,124030.5547,206844.3438,72188.28125,245940.5469,109356.7578,401415.7188,100409.4297,79101.27344,231552.125,301309.7188,289413,290461.3125,296062,268753.4688,257215.6563,null,76,"bp",null,1,1250,0.3356623944734299,1]
[338.0612172825073,4.1213592383333335,{"$nulls":6},-4.53382557085407,null,null,"0c'1c'2c'5c",null,0,"bp",{"$nulls":4},0.9,9678,"neg574",{"v":1.4911814947194744,"d":"1.49"},{"v":0.5933891385296413,"d":"0.593"},null,"neg",18,2113.369629,3211.768555,4246.990234,2156.616699,3340.5271,3408.86377,2208.045654,2398.274658,4150.524902,2346.156494,2249.520752,9678.103516,0,0,0,2070.220215,1821.359497,1354.595337,1783.025635,1751.302856,1219.775635,null,574,"bp",null,1,2629,0.12728346465184406,1]
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[777.5617394294992,4.300832411666667,{"$nulls":9},"0c'1c'2c'5c","[PI (18:0/18:0)] 1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)",-84.99658749999992,"fragment?",{"$nulls":4},0.43,10098,"neg64",{"v":1.1391837586023617,"d":"1.14"},{"v":0.6328936011781291,"d":"0.633"},null,"neg",17,8246.801758,6097.417969,3224.718018,10098.01172,7365.237305,4395.201172,6668.353027,6928.916504,4192.850098,6306.209961,6695.611816,7012.426758,0,0,0,4176.873047,4491.142578,2592.250977,1954.078857,1356.851074,0,null,64,"fragment?",null,null,1163,0.10262407406603612,0.648471615720524]
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[270.13851561167775,4.348488823333333,"C21H36N10O7",1,"Arg-Thr-Gln-His",3,0,"Peptide(tetra-)",0.35393585202319966,{"v":-382.9263878365555,"d":"-382.9"},null,"0c'1c'2c'5c","Arg-Thr-Gln-His",0,"bp",null,-5.9,"xC13",0.22,0.28,11656,"neg279",{"v":1.298656720631782,"d":"1.30"},{"v":0.2861830315662892,"d":"0.286"},"Double-charge","neg",12,6284.086426,7905.308594,6586.194824,9461.759766,6902.283203,6575.404785,7908.644531,6411.171387,7993.95166,11656.29297,6695.957031,8628.109375,3026.71582,2943.269287,3337.605713,71214.6875,57286.22656,45358,48450.92578,41503.05078,44592.87891,null,279,"bp",null,1,2134,0.6115676984939157,1]
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[496.2183316165153,4.415855465000001,"C23H28N8O5",1,"His-Phe-Gly-His",0,0,"Peptide(tetra-)",0.12417224897003884,{"v":-375.5590432351254,"d":"-375.6"},2.8246048710049503,null,null,330.2542719,"bp|C13 isotope #1","xC13",{"$nulls":3},0.9,7511,"neg594",{"v":0.33895332031006153,"d":"0.34"},{"v":0.3301924505007705,"d":"0.330"},"H","neg",9,7510.695801,5478.998535,0,2356.990234,0,0,1110.942261,0,0,1993.228394,0,2409.671631,0,0,0,1497.55127,1242.773804,705.6685791,0,0,0,null,594,"bp|C13 isotope #1",null,null,3450,0.4890561047689918,1]
[451.16033319024217,4.444246831666666,"C26H23F2NO4",1,"Flucythrinate",0.10000000149011612,0,0,1.8024453761592576,{"v":-23.755502525439372,"d":"-23.8"},null,"0c'1c'2c'5c","Met-Trp-Asp",1.003283099999976,"bp|C13 isotope #1","xC13",-17.3,"xC13xO18",0.06,0.55,178327,"neg20",{"v":1.2742200071527692,"d":"1.27"},{"v":0.5294789941455016,"d":"0.529"},"H","neg",12,119234.1953,83306.58594,69210.67969,145494.1719,64855.13672,57308.05469,144091.9219,70748.16406,58895.64453,178327.2188,85858.28125,82085.64844,54012.80078,50485.10156,46669.875,502548.25,473648.6563,434649.7188,492907.75,457902.0938,441613.125,null,20,"bp|C13 isotope #1",null,1,611,0.16967412343772614,1]
[405.19968041313587,4.46362932,{"$nulls":3},0.10000000149011612,{"$nulls":5},"0c'1c'2c'5c","PI(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",-505.35821219999997,"fragment?|C13 isotope #1","xC13",null,null,0.27,0.34,12702,"neg99",{"v":1.0392296933776302,"d":"1.04"},{"v":0.6704078368975719,"d":"0.670"},null,"neg",12,10204.1875,9597.103516,7970.877441,10338.58008,8555.970703,8026.235352,12702.05957,7393.508301,7219.765137,9162.061523,9273.620117,10425.98047,2603.093506,3029.300537,2418.737549,10544.69531,9451.09375,7830.584473,7646.592285,5625.897461,5326.23877,null,99,"fragment?|C13 isotope #1",null,null,1466,0.07234227576839507,1]
[865.5766481914013,4.557158321666666,{"$nulls":3},0.10000000149011612,{"$nulls":5},"0c'1c'2c'5c",null,0,"bp","xC13","C25","xC13xN15xS34xCl37",0.88,0.88,83515,"neg253",{"v":0.9548880273972271,"d":"0.95"},{"v":0.9052161941362705,"d":"0.905"},null,"neg",12,74187.625,55582.16406,24333.60742,83514.9375,41144.12891,29462.83008,72246.60938,45559.39063,29234.41797,70788.67969,39986.25781,36376.55078,0,0,0,44528.12891,23798.10547,14710.91895,9840.672852,6196.329102,4272.775879,null,253,"bp",null,1,2048,0.005411313458907167,1]
[780.5357290080331,4.669469833333333,{"$nulls":3},0.10000000149011612,{"$nulls":5},"0c'1c'2c'5c",null,474.4580059,"potential bp|C13 isotope #1","xC13",{"$nulls":3},0.57,6900,"neg233",{"v":1.3082753013811945,"d":"1.31"},{"v":0.5688237243065093,"d":"0.569"},null,"neg",16,1833.379883,3807.467773,3959.21167,2054.243164,3878.788086,3941.628662,2299.984375,3297.354492,4790.537109,2381.058594,3278.271973,6900.189941,0,0,0,1556.821289,840.4229126,1085.57959,596.1307983,0,0,null,233,"potential bp|C13 isotope #1",null,null,1985,0.13647154146958235,1]
[186.03494047798645,4.7301944733333325,"C15H16O11",1,"2-O-Caffeoylglucarate",0,0,0,1.6420487928427367,{"v":-50.1085366387614,"d":"-50.1"},null,null,"2-O-Caffeoylglucarate",0,"bp",{"$nulls":3},0.16,0.89,5834,"neg462",{"v":1.6265423351018358,"d":"1.63"},{"v":0.7431437537751484,"d":"0.743"},"Double-charge","neg",5,0,877.7409058,743.9644775,0,0,0,5834.302246,4407.909668,0,0,0,2637.772461,0,0,569.9470215,17893.85742,19144.4082,15792.73047,15571.90723,13560.32031,12614.21094,null,462,"bp",null,1,2486,0.04510973234166893,1]
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[423.04701572524317,4.828799071666666,{"$nulls":3},0.10000000149011612,{"$nulls":5},"0c'1c'2c'5c","Phenolsulfonphthalein",68.9909558,"potential bp","xC13",null,null,0.22,0.23,7565,"neg40",{"v":1.031779723857815,"d":"1.03"},{"v":0.6493212852565176,"d":"0.649"},null,"neg",12,6127.116211,5398.414551,5046.460938,5007.949707,6911.206543,4528.91748,7565.107422,7013.385254,4973.791016,5438.520996,5804.226563,5855.897461,0,0,0,5415.794434,5567.790527,6969.027832,8191.789551,9145.759766,9021.246094,null,40,"potential bp",null,null,949,0.08667723912109825,1]
[962.6110161181798,4.9526135149999995,{"$nulls":3},0,{"$nulls":7},0,"bp",{"$nulls":3},0.14,0.52,5434,"neg537",{"v":1.306445095311323,"d":"1.31"},{"v":0.3283853955824833,"d":"0.328"},null,"neg",12,2822.562256,2703.493408,2720.941895,5434.459473,1828.325684,3230.765625,3525.817627,3136.783203,3812.592285,4869.347168,2685.30127,3219.601074,11809.32324,7688.913086,5829.380859,4832.424316,5106.891113,5999.693848,5538.446289,6490.728027,6905.387207,null,537,"bp",null,1,2581,0.5457574627760657,1]
[751.3972513988169,5.010273016666667,{"$nulls":3},0,{"$nulls":7},0,"bp",{"$nulls":3},0.54,0.54,16279,"neg679",{"v":1.0865371434761621,"d":"1.09"},{"v":0.2688999066789165,"d":"0.269"},null,"neg",12,12540.87793,14286.99512,14155.65723,12461.78125,12221.6084,15669.45703,14448.45703,10883.97656,14384.16113,14223.1123,14027.9707,16279.04492,21559.7168,17750.02539,14511.83105,9596.891602,7853.657715,6030.789063,4772.95459,2926.412354,1810.919678,null,679,"bp",null,null,3586,0.5588159038001462,1]
[694.550871057853,5.043862203333333,"C38H79O8P",1,"[PG (16:2/16:2)] 1,2-dihexadecyl-sn-glycero-3-phospho-(1'-sn-glycerol)",7,0,"Lipids: Glycerophospholipids",-0.5599902586020196,{"v":-9.04342304128014,"d":"-9.0"},null,"0c'1c'2c'5c","[PG (16:2/16:2)] 1,2-dihexadecyl-sn-glycero-3-phospho-(1'-sn-glycerol)",0,"bp",{"$nulls":4},0.5,15956,"neg757",{"v":1.4655391685803485,"d":"1.47"},{"v":0.38666472717072264,"d":"0.387"},"H","neg",15,8483.591797,5696.568848,6634.443848,6200.770508,5823.77002,5524.552246,10050.53418,6412.324219,7298.180664,8074.168457,6474.461426,15955.98828,0,0,0,4481.417969,2759.162109,1882.265015,0,0,0,null,757,"bp",null,null,3710,0.37562763736042404,1]
[464.3690352633268,5.0672083033333335,{"$nulls":3},0,{"$nulls":7},0,"bp","xCl37",{"$nulls":3},0.95,9614,"neg886",{"v":0.17629924491956997,"d":"0.18"},{"v":0.26840258395869343,"d":"0.268"},null,"neg",10,9614.348633,5661.012695,0,0,1513.475708,0,0,0,0,0,0,2693.034668,0,0,0,2533.844482,2937.638916,2649.575439,2354.150391,1936.123291,1495.982178,null,886,"bp",null,null,3879,0.6826134050113338,1]
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[260.0381501681197,5.93075615,"C26H20N2O6S2 ",1,"Bathocuproine disulfonic acid",8,"medium","Medium Component",0.0006465283858122922,{"v":0,"d":"0.0"},null,"0c'1c'2c'5c","Bathocuproine disulfonic acid",0,"bp",null,null,"x2-merxS34",0.09,0.34,968112,"neg45",{"v":0.9551298924557512,"d":"0.96"},{"v":0.8046909887141149,"d":"0.805"},"Double-charge","neg",12,965746,793990.9375,569798.375,552535.1875,916390.4375,507099.4375,968111.875,859030.5,652509.125,628582.875,767379.25,829046.6875,0,233.4467621,0,411184.125,552459.4375,496908.9688,486003.6563,479829.5313,506206.8125,null,45,"bp",null,1,1011,0.024296565477602144,1]
[384.2121727569089,5.9977791683333335,"C16H28N6O5",1,"Lys-Thr-His",0,0,"Peptide(tri-)",0.13731195817592123,{"v":-1576.0197478115876,"d":"-1576.0"},null,null,"Lys-Thr-His",0,"bp",{"$nulls":3},0.18,1.73,12503,"neg824",{"v":0.30871274445097824,"d":"0.31"},{"v":0.5671875431958331,"d":"0.567"},"H","neg",4,0,0,12503.35352,0,1889.72583,0,0,5479.541504,0,0,3859.94458,0,0,470.3060913,3246.505371,5562.336426,5457.95166,7003.766113,6039.016602,4311.339355,4566.45459,null,824,"bp",null,null,3801,0.1454324590165745,1]
[144.04218483452524,6.051096041666667,"C6H8O4",13,"2,3-Dimethylmaleate",8,"TBR","Metabolism of Cofactors and Vitamins",-0.5218292607356435,{"v":-15.236592253046847,"d":"-15.2"},null,"0c'5c","2,3-Dimethylmaleate",0,"bp",null,null,"x-CO2",0.28,0.86,7962,"neg613",{"v":1.2091771699242753,"d":"1.21"},{"v":0.44405179723233723,"d":"0.444"},"H","neg",12,2171.522217,2149.290283,1838.711914,2674.474365,2770.984131,1191.941772,3018.52124,7962.020996,1218.856689,3381.823242,2109.992188,1956.140869,527.1587524,662.8121338,1270.902588,2836.217041,3290.729736,5515.270508,4475.540527,5797.354004,3855.234619,null,613,"bp",null,1,2676,0.2851221096637389,0.012330861069510932]
[156.02832457005334,6.124401613333333,{"$nulls":9},"0c'1c'2c'5c",null,-506.50848920000004,"fragment?",{"$nulls":3},0.29,0.33,40243,"neg207",{"v":0.841309376810049,"d":"0.84"},{"v":0.19482379592681165,"d":"0.195"},null,"neg",12,30402.30664,31350.03125,29027.07617,36480.08984,22648.50977,31584.45508,40242.57813,23299.40625,23995.64258,27709.11523,28299.10352,20365.35352,6655.255859,7152.351563,6277.978516,21608.82031,15275.84766,16388.39258,17740.08594,13792.82715,8004.166504,"CONTAMINANTDB_0048",207,"fragment?",null,null,1899,1.1032089077045584,1]
[523.3639082631207,6.1604772400000005,"C26H54NO7P",9,"[PC (18:0)] 1-octadecanoyl-sn-glycero-3-phosphocholine",0,0,"Lipids: Glycerophospholipids",0.22596738581562958,{"v":-21.743814769779092,"d":"-21.7"},null,null,"[PC (18:0)] 1-octadecanoyl-sn-glycero-3-phosphocholine",0,"bp",{"$nulls":3},0.44,1.42,10740,"neg866",{"v":5.396740722666666,"d":"5.40"},{"v":0.18620343391113192,"d":"0.186"},"H","neg",5,0,0,0,10740.1582,0,1525.497192,5887.592773,0,0,8755.079102,0,7435.143066,0,0,0,8503.087891,7887.871094,5219.750488,6328.19043,3536.530273,2213.66333,null,866,"bp",null,null,3854,1.3072666608499108,1]
[266.00189341440864,6.22138977,{"$nulls":3},0.10000000149011612,{"$nulls":5},"0c'1c'2c'5c",null,67.9875207,"sodium-formate","xNa-form",null,null,0.13,0.34,17476,"neg121",{"v":1.192233972493297,"d":"1.19"},{"v":0.4410314367354793,"d":"0.441"},null,"neg",12,10920.05859,9343.71875,17475.66406,11222.26465,12922.87305,17440.47656,11335.61523,15084.98145,15686.70215,13192.22949,15397.1377,16404.87695,0,0,0,13897.84375,15738.86035,17537.92383,20556.9043,18079.57813,17517.47656,null,121,"sodium-formate",null,null,1584,0.274581466057347,1]
[502.2781911553658,6.26298206,{"$nulls":3},0.4,{"$nulls":5},"2c",null,18.010613399999954,"plus h2o",{"$nulls":3},0.12,1.73,17209,"neg217",{"v":0.742861004273474,"d":"0.74"},{"v":0.7907525024739572,"d":"0.791"},null,"neg",7,12572.13086,10593.61035,0,12470.59277,0,0,10326.71191,8265.029297,2160.936523,17208.92578,0,0,0,0,0,12095.44336,10795.5625,11986.62402,12315.45996,10678.19531,8830.888672,null,217,"plus h2o",null,null,1929,0.02730062225459958,1]
[149.99053553304495,6.312921311666667,{"$nulls":9},"0c'1c'2c'5c",null,-52.039426599999985,"plus h2o",{"$nulls":3},0.22,0.38,4401,"neg655",{"v":1.1206560572430224,"d":"1.12"},{"v":0.5055131415349994,"d":"0.506"},null,"neg",12,2538.271729,3366.781006,2926.186279,1959.144653,4400.96582,3221.904785,3270.768311,3058.248535,2740.981201,2709.028076,3099.743408,4088.01001,0,0,0,2694.696045,3716.789551,3929.279541,5312.305664,3822.029297,4400.072266,null,655,"plus h2o",null,null,3547,0.18634414521870732,1]
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[229.0284598190451,6.480162896666667,{"$nulls":3},0.10000000149011612,{"$nulls":5},"0c'1c'2c'5c","Pyruvate",141.01226624999998,"potential bp|C13 isotope #1","xC13",null,null,0.11,0.3,6224,"neg7",{"v":0.5540871030604747,"d":"0.55"},{"v":0.0020939923305261527,"d":"0.002"},null,"neg",12,5090.567383,5630.730957,5008.672852,4045.189697,6223.885254,3611.123047,3637.954102,5159.387207,3674.096191,2419.611816,3208.842285,3087.320068,0,0,0,3242.470215,4181.683594,3841.217285,4376.637207,4036.155762,3510.203369,null,7,"potential bp|C13 isotope #1",null,null,310,18.541928580325923,1]
[120.03095553160561,6.534853673333333,{"$nulls":3},0.10000000149011612,{"$nulls":5},"0c'1c'2c'5c","Pyruvate",32.014785450000005,"potential bp","xO18",null,null,0.04,0.26,16704,"neg7",{"v":0.5267806885665216,"d":"0.53"},{"v":0.04992418632096058,"d":"0.050"},null,"neg",12,16704.13672,14413.57422,10524.11523,12320.56641,13682.74316,9284.530273,11825.47754,10564.4707,6876.097656,7784.868652,8457.754883,5693.486328,0,0,0,9870.961914,10846.66895,9827.842773,10590.3457,10670.46777,10230.15723,null,7,"potential bp",null,null,305,3.6443525275665913,1]
[349.12085531578157,6.601522176666666,{"$nulls":3},0.10000000149011612,{"$nulls":5},"0c'1c'2c'5c","Pyruvate",261.10470814999996,"potential bp|C13 isotope #1","xC13",null,null,0.12,0.36,12773,"neg7",{"v":1.484857315792532,"d":"1.48"},{"v":0.05699677980576271,"d":"0.057"},null,"neg",12,7174.395508,9015.131836,6030.376465,8673.143555,11990.72949,5611.362305,11214.43262,10617.01563,10560.29883,12773.2002,10989.28223,9230.904297,0,0,0,15025.60254,11488.38965,13938.14063,13490.32129,15202.19336,11391.50879,null,7,"potential bp|C13 isotope #1",null,null,306,2.3861691151101336,1]
[243.0933631943019,6.689012936666667,{"$nulls":3},0.10000000149011612,{"$nulls":5},"0c'1c'2c'5c","3-Methyl-2-oxobutanoic acid",127.04600769999999,"potential bp","xC13",null,null,0.22,0.32,5522,"neg750",{"v":1.3946018608647246,"d":"1.39"},{"v":0.15676712849822497,"d":"0.157"},null,"neg",12,3637.252197,3388.914307,2592.644775,2564.263916,4141.033203,2370.865723,4316.946777,4194.182129,3471.386963,4440.083984,3452.72168,5521.606445,0,0,0,3142.689941,4058.713135,4572.22998,5459.769043,5726.124023,5785.307129,null,750,"potential bp",null,null,3701,1.1695867922168037,0.5307574009996155]
[422.13322260229785,6.772775861666667,"C20H26N2O4S2",2,"Melithiazol A",5,0,0,-0.4202408981997535,{"v":11.410031535821412,"d":"11.4"},null,"0c'1c'2c'5c","Asp-Asp-Gly",117.04687999999999,"potential bp",{"$nulls":3},0.21,0.49,8097,"neg210",{"v":1.4567962160105823,"d":"1.46"},{"v":0.17957021525135652,"d":"0.180"},"H","neg",12,3130.850098,4537.061523,6603.853027,3547.288818,7893.00293,3735.750244,4529.990234,6938.829102,6776.212402,5230.527344,8097.480957,7463.044434,0,0,0,7979.218262,6850.783203,9496.378906,11289.13965,12274.41504,9384.753906,null,210,"potential bp",null,null,1905,0.8877460744699268,1]
[90.03425674103404,6.808686093333334,"C12H8N2",1,"1,10-Phenanthroline",7,0,0,-1.31348690006939,{"v":6.712168636185582,"d":"6.7"},null,"0c'5c","1,10-Phenanthroline",0,"bp",{"$nulls":3},0.08,0.88,10150,"neg564",{"v":0.8275480753237502,"d":"0.83"},{"v":0.4399112787653019,"d":"0.440"},"Double-charge","neg",10,7276.983398,5427.987305,10149.56738,6741.824219,6974.959473,0,6782.533203,0,5414.313965,6255.146484,6502.540527,6155.541992,749.0286255,481.9043884,0,7194.066895,8116.140625,6260.058594,7034.776367,7494.093262,7427.400879,null,564,"bp",null,1,2616,0.3032010152294538,1]
[279.0706975736877,6.840328696666666,{"$nulls":3},0.10000000149011612,{"$nulls":5},"0c'1c'2c'5c","Bathocuproine disulfonic acid",19.03216660000004,"potential bp|C13 isotope #1","xC13",null,null,0.15,0.39,5744,"neg101",{"v":1.186164817272927,"d":"1.19"},{"v":0.5744572149789158,"d":"0.574"},null,"neg",12,2842.908691,3706.751465,4200.382813,3613.540771,5174.041992,4302.251953,5113.319336,4557.327637,3669.647217,5743.755371,4571.227539,2436.339844,0,0,0,8726.850586,7603.336914,10712.98145,11171.79297,10883.27051,9377.143555,null,101,"potential bp|C13 isotope #1",null,null,1480,0.13550821483102288,1]
[258.08575212994873,6.852070391666667,"C10H14N2O6",3,"(1-Ribosylimidazole)-4-acetate",0.10000000149011612,"TBR","Amino Acid Metabolism",2.1780788622762173,{"v":-99.84430679157137,"d":"-99.8"},null,"0c'1c'2c'5c","1-Pyrroline-4-hydroxy-2-carboxylate",129.04292009999998,"2-mer","x2-mer",-4.1,"xC13xNa+",0.17,0.85,230913,"neg21",{"v":1.067615255219381,"d":"1.07"},{"v":0.9284654739469835,"d":"0.928"},"H","neg",12,71098.92969,41119.67578,215034.5938,59970.66797,84632.11719,161546.7813,118374.8281,106006.8203,230912.6094,75982.85156,47271.5,226126.1563,0,0,0,112932.1797,164437.9375,134951.7813,148425.7813,174298.1094,123460.3828,null,21,"2-mer",null,1,627,0.0030443479574263164,0.5193981708496597]
[349.15725589277395,6.950012036666666,{"$nulls":6},5.830910610181439,null,null,"0c'1c'2c'5c","1-Pyrroline-4-hydroxy-2-carboxylate",220.1144662,"potential bp|C13 isotope #1",{"$nulls":3},0.13,0.32,10015,"neg21",{"v":1.0737629918782574,"d":"1.07"},{"v":0.7871990763244766,"d":"0.787"},null,"neg",12,7381.775391,4948.777832,9720.362305,6833.9375,7094.791504,4789.356445,10014.66699,7539.399902,7605.111816,9156.026367,5340.560547,9180.870117,0,0,0,6734.685547,7157.566406,6514.812988,8666.80957,8664.604492,7322.593262,null,21,"potential bp|C13 isotope #1",null,null,642,0.0277919749598365,1]
[265.0421378789028,7.052661133333333,"C12H9ClFN3O",1,"F-PU",0,0,0,1.19935366106087,{"v":20.77410424162748,"d":"20.8"},{"$nulls":3},16.990161899999976,"potential bp",{"$nulls":4},0,0,"neg589",{"v":0,"d":"0.00"},"ND","H","neg",0,0,0,0,0,0,0,0,0,0,0,0,0,5753.270996,6200.595703,5473.576172,0,0,0,0,0,0,null,589,"potential bp",null,null,2647]
[292.10543348616596,7.291120293333334,{"$nulls":3},0.4,{"$nulls":5},"2c",null,-367.40311239999994,"fragment?",{"$nulls":3},0.32,1.35,9322,"neg727",{"v":1.4913466501833252,"d":"1.49"},{"v":0.7650896399440033,"d":"0.765"},null,"neg",8,0,0,7392.692871,0,3015.46875,3604.614746,1307.060181,3361.444824,4871.335938,0,1703.026733,9322.041016,0,0,0,2724.314941,3465.12915,4005.507324,6540.442871,4712.384277,5940.544922,null,727,"fragment?",null,null,3657,0.03420557375500314,1]
[104.01107979346456,7.3118865,"C3H4O4",3,"2-Hydroxy-3-oxopropanoate",0.4,"Trypanocyc_TBR","Carbohydrate Metabolism",1.1517388639738935,{"v":-26.907443840836248,"d":"-26.9"},null,"1c'2c",null,-556.510292,"fragment?",{"$nulls":3},{"v":0.2,"d":"0.20"},1.18,162339,"neg69",{"v":1.2028705842580751,"d":"1.20"},{"v":0.8544233382790486,"d":"0.854"},"H","neg",12,6710.825684,32733.92969,139853.625,6365.09375,60854.82031,99384.33594,8721.634766,68269.14063,144407.8594,7162.946777,46170.55078,162339.25,2889.869141,1837.52417,5199.646973,36761.01953,55961.26953,59402.80859,71338.95313,64135.64063,61639.91016,null,69,"fragment?",null,null,1218,0.012788103879865969,1]
[242.0904066294743,7.33214815,"C10H14N2O5",1,"Thymidine",8,"Trypanocyc_TBR","Nucleotide Metabolism",0.56437403215033,{"v":2.9796088483146064,"d":"3.0"},null,"0c'1c'2c'5c",null,24.03327809999999,"potential bp",null,-0.8,"xC13xCl",0.25,0.44,100910,"neg307",{"v":1.1778895112124177,"d":"1.18"},{"v":0.4605951331050142,"d":"0.461"},"H","neg",12,79601.67188,67902.61719,48886.3125,57343.13672,100909.8672,44585.91016,98806.03906,87687.13281,65275.14063,56841.65625,79622.44531,94862.32813,0,0,0,48061.74609,100624.9609,104931.1641,112592.3594,107616.7578,104535.3203,null,307,"potential bp",null,1,2852,0.22361620576517177,1]
[172.07119774336303,7.353455558333334,{"$nulls":3},0,{"$nulls":7},-60.867630100000014,"bp",{"$nulls":3},0.19,0.52,11308,"neg466",{"v":1.5749228508774142,"d":"1.57"},{"v":0.16808925470502667,"d":"0.168"},null,"neg",12,6666.78418,2327.112305,6784.801758,11307.78906,6053.005371,4080.295898,8100.052246,8224.410156,4813.99707,10045.42285,7114.8125,7689.99707,67500.35938,48094.82031,45192.73438,5907.160156,9013.702148,8844.257813,10854.74219,9669.273438,10352.64453,null,466,"bp",null,null,3206,1.0315276976667511,1]
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[125.99866530988704,9.556875813333333,"C2H6O4S",1,"2-Hydroxyethanesulfonate",5,0,"Amino Acid Metabolism",-0.11658940877256754,{"v":-35.64679749405484,"d":"-35.6"},null,"0c'1c'2c'5c","Hypoxanthine",-10.039804000000004,"fragment?",null,null,"xO18xC13xS34",0.07,0.24,1339820,"neg33",{"v":0.9702855715761336,"d":"0.97"},{"v":0.815797522290629,"d":"0.816"},"H","neg",12,1316180.375,1021785.625,927907.4375,967237.3125,1253443,785684.5625,1339820.375,1204583.875,924396.9375,1126516.5,1072203,970110.375,0,814.2718506,2536.526367,1045116.563,1078796,1201532.75,1146508.625,1245634,1144747.5,null,33,"fragment?",null,null,870,0.022101016869593867,1]
[199.04692284971043,9.659786026666666,"C12H22N4O7S2",1,"Cys-Cys-Ser-Ser",3,0,"Peptide(tetra-)",2.149496049367579,{"v":-171.1314696339914,"d":"-171.1"},null,"0c'1c'2c'5c",null,-16.001114599999994,"bp",{"$nulls":3},0.12,0.61,24734,"neg642",{"v":1.297132755423763,"d":"1.30"},{"v":0.5856938476162961,"d":"0.586"},"Double-charge","neg",12,9052.84668,13662.99512,13913.09766,11265.88281,15762.91504,21185.43164,13229.19336,19618.80273,24128.13281,17131.73242,24733.66016,5647.20459,0,0,0,17860.35547,20110.70508,24883.25,22011.73828,23747.92188,22832.55469,null,642,"bp",null,null,3531,0.13185410060048697,1]
[181.09635577048724,9.771520375,"C7H11N5O",1,"6-methyltetrahydropterin",3,0,0,-0.023355018517060372,{"v":-151.68826233278173,"d":"-151.7"},null,"0c'1c'2c'5c",null,-58.1763952,"bp",{"$nulls":3},0.26,0.87,40753,"neg560",{"v":0.17566621340926394,"d":"0.18"},{"v":0.24394008662199462,"d":"0.244"},"H","neg",12,21740.47461,40752.62891,2736.323486,3247.297852,5036.791504,2734.086914,3355.984619,3303.011963,2474.456543,3666.610107,3304.069092,4487.927246,0,0,0,5782.322266,3772.132324,2939.313965,3303.446289,4946.004883,3889.385254,null,560,"bp",null,null,3388,0.8882372307955319,1]
[193.03021430058985,9.866684923333334,{"$nulls":3},0.10000000149011612,{"$nulls":5},"0c'1c'2c","Citrate",1.0031778999999972,"bp|C13 isotope #1","xC13",null,null,1.02,1.11,115203,"neg34",{"v":1.9280478724012713,"d":"1.93"},{"v":0.534854492444474,"d":"0.535"},null,"neg",12,11052.63867,28082.08398,39805.01172,9133.87793,45707.36719,25187.44336,21546.34961,65804.60156,63381.5,11086.67285,25910.40625,115202.5078,0,279.0224304,0,14958.07617,37355.71094,18205.41992,4364.141113,2623.984619,2239.030029,null,34,"bp|C13 isotope #1",null,null,896,0.176368799916938,1]
[171.0894583910708,9.869856488333333,"C8H13NO3",2,"N-Butyryl-L-homoserine lactone",7,0,"Lipids: Fatty Acyls",-0.47699535384529207,{"v":27.43904121370061,"d":"27.4"},null,"5c","N-Butyryl-L-homoserine lactone",0,"bp",{"$nulls":4},0.58,10920,"neg862",{"v":2.1076490540964383,"d":"2.11"},{"v":0.2133844861464068,"d":"0.213"},"H","neg",15,4845.063965,2542.147949,2354.472412,3634.817627,2977.685059,2179.474609,5744.84082,2737.62085,1898.112183,5040.258301,10920.4082,4571.385254,3483.872803,3205.757568,4019.661133,1067.279785,0,929.65625,1639.620972,0,0,null,862,"bp",null,null,3850,0.8958261357922175,1]
[216.07434446359872,9.946272568333335,"C8H12N2O5",1,"N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoate",0.2,0,0,-1.2751907665672586,{"v":-41.37100986514357,"d":"-41.4"},-1.2751907665672586,null,"N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoate",0,"bp",{"$nulls":3},0.06,1.21,18409,"neg725",{"v":1.1831272695033257,"d":"1.18"},{"v":0.8711856084157591,"d":"0.871"},"H","neg",8,0,3778.492432,13087.9248,0,6362.591797,11822.26172,0,5148.222168,18409.02148,0,4720.603516,15234.51465,0,0,0,4259.051758,4188.986816,4623.968262,4235.72998,4240.387207,4817.744141,null,725,"bp",null,null,3654,0.009981978025237273,0.30390926800277346]
[269.9532547677082,10.113445318333333,{"$nulls":3},0,{"$nulls":7},0,"bp",{"$nulls":3},0.17,1.13,80902,"neg259",{"v":2.8086594768717097,"d":"2.81"},{"v":0.37251473717698247,"d":"0.373"},null,"neg",12,28218.33203,9564.433594,3266.566162,57977.85547,6389.862793,11317.77344,8798.152344,6153.508789,15271.60645,10682.59473,23709.42188,80901.57813,56096.23047,5773.479492,10143.39941,16983.0918,18405.29688,14898.26563,17722.56445,14140.60449,11153.68652,null,259,"bp",null,1,2066,0.3917049844459281,0.24653067692176425]
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[223.77202370049312,10.848266658333333,{"$nulls":9},"0c'1c'2c'5c",null,43.949605700000006,"potential bp",{"$nulls":3},0.11,0.49,48493,"neg242",{"v":1.1159445591589143,"d":"1.12"},{"v":0.6852360902107559,"d":"0.685"},null,"neg",12,41843.89844,31268.03711,22778.83984,31672.51563,41817.42969,13564.25684,39326.19141,38146.97656,26604.17969,28123.97852,30391.95117,48492.85938,0,0,0,21448.24023,24424.08203,27374.27344,25623.95703,22613.19141,20657.23633,null,242,"potential bp",null,null,2013,0.06363118638517634,1]
[314.93803492116336,11.107242838333333,{"$nulls":3},0,{"$nulls":7},0,"bp",{"$nulls":3},0.07,0.17,6539,"neg602",{"v":0.8675925476269433,"d":"0.87"},{"v":0.24318361682105163,"d":"0.243"},null,"neg",12,5462.986816,4977.75,6538.623535,4282.60498,5977.987793,5734.784668,5320.641113,6270.084961,4970.189453,4612.424805,4769.803711,5348.937988,5693.44043,7443.107422,8495.054688,5891.994629,5543.250488,5746.10791,5661.299316,6541.833496,6369.549805,null,602,"bp",null,1,2661,0.7121760346714064,1]
[149.52839888076326,11.554344460000001,{"$nulls":9},"0c'1c'2c'5c","Pseudouridine",-94.54115900000002,"fragment?",{"$nulls":3},0.28,0.54,8901,"neg748",{"v":0.8657671012019307,"d":"0.87"},{"v":0.6541002447198613,"d":"0.654"},null,"neg",12,7474.351563,4944.92041,3579.121582,4944.602051,7379.56543,3328.333008,8900.583008,5117.103516,2874.530762,6127.30957,4823.505371,2900.067871,0,0,0,4735.947754,4245.700195,6108.63623,8036.317871,8727.856445,5958.475586,null,748,"fragment?",null,null,3692,0.07833040136110199,1]
[229.24045400817124,11.648419043333332,"C14H31NO",1,"[SP (14:0)] 1-deoxy-tetradecasphinganine",0,0,"Lipids: Sphingolipids",-0.4623606386338628,{"v":39.906008068912435,"d":"39.9"},null,null,"[SP (14:0)] 1-deoxy-tetradecasphinganine",-9.999999406318238e-08,"centroid artefact","xMSnoise",null,null,0.13,0.2,9760,"neg839",{"v":1.050566620464288,"d":"1.05"},{"v":0.6981004318695316,"d":"0.698"},"H","neg",12,7889.649902,6769.526855,7293.55957,9464.344727,7036.061523,6545.026855,6903.089355,7436.54834,9759.957031,7050.598145,6750.268555,9261.945313,7836.272949,6742.686523,6972.735352,8524.21582,11783.2207,10038.41016,9373.166992,8392.226563,9351.398438,null,839,"centroid artefact",null,null,3821,0.06236150292672577,1]
[136.03712423472078,11.817933291666666,"C4H8O5",3,"[FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid",8,"TBR","Carbohydrate Metabolism",-0.33641742554967874,{"v":13.030709833536116,"d":"13.0"},null,"0c'1c'2c'5c","[FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid",0,"bp",{"$nulls":3},0.09,0.61,101071,"neg229",{"v":1.11239838721041,"d":"1.11"},{"v":0.688030787418397,"d":"0.688"},"H","neg",12,80808.15625,62838.47266,32321.12891,60274.68359,93252.60156,21841.96094,101070.7578,82014.4375,44126.82813,68662.96094,63588.88281,63494.40625,1167.911133,658.0178223,1058.187012,66471.23438,73958.1875,61581.26953,71731,63871.49609,59661.45313,null,229,"bp",null,1,1972,0.07130000153421939,1]
[233.77109790947404,11.947157166666667,{"$nulls":3},0.2,{"$nulls":7},0,"bp",{"$nulls":3},0.27,0.27,50159,"neg290",{"v":1.156626819041354,"d":"1.16"},{"v":0.15619400952793847,"d":"0.156"},null,"neg",12,42221.07422,34877.41016,44509.19141,41782.57813,43362.85547,50158.83984,37789.83594,43103.84375,42647.54688,48549.44531,49263.1875,42842.06641,63501.33984,53397.27734,35106.8125,40345.45703,45501.58203,49289.32813,38099.32813,27833.62109,23332.69531,null,290,"bp",null,1,2154,1.0689895124800206,0.1763665515713673]
[209.94185828198886,12.227957105,{"$nulls":3},0,null,null,5.993513500028547,{"$nulls":4},0,"bp",{"$nulls":3},0.12,0.16,126941,"neg163",{"v":1.0214214923438283,"d":"1.02"},{"v":0.7619346391047898,"d":"0.762"},null,"neg",12,85399.95313,95420.79688,104170.1172,93063.28125,104856.6953,112783.5,126941.1406,94067.14063,123800.7109,91277.89063,99462.03906,100355.8672,136306.4531,162299.9219,184328.6094,112100.5469,111119.3203,92805.80469,135185.7813,107417.125,118321.5313,null,163,"bp",null,1,1753,0.03656756555190846,0.3573135546704573]
[211.93885689787896,12.4187096,{"$nulls":3},0,{"$nulls":7},0,"bp",{"$nulls":3},0.18,0.19,45719,"neg282",{"v":0.9831409598793763,"d":"0.98"},{"v":0.8989907975973389,"d":"0.899"},null,"neg",12,26539.88477,32639.73633,39295.92188,31708.80078,35915.55469,41014.875,38622.19531,32844.96875,45719.00781,30795.35156,30823.78516,35196.20313,49082.71484,65284.12891,70592.92969,44118.85938,37210.84766,27693.94727,46780.32422,38892.53516,44911.69922,null,282,"bp",null,1,2138,0.0064995170411562804,0.2284750505984358]
[202.80933558134137,12.556995161666666,{"$nulls":3},0.10000000149011612,{"$nulls":5},"0c'1c'2c'5c",null,3.994044599999995,"potential bp|S34 isotope #1","xCl37",null,null,0.38,0.38,40114,"neg93",{"v":0.5601598379746866,"d":"0.56"},{"v":0.0841791552885279,"d":"0.084"},null,"neg",12,25381.21875,28457.11914,40114.19141,22592.73047,21438.88867,29386.38086,18319.01563,23373.625,16735.35156,15667.67578,19470.41797,17490.33984,9251.595703,1675.130249,7681.125977,9909.045898,22084.32227,32471.12695,20302.65625,35590.52344,23879.30469,null,93,"potential bp|S34 isotope #1",null,null,1387,2.9638543453776047,1]
[147.03535095028153,12.656955635000001,"C5H9NO2S",1,"Thiomorpholine 3-carboxylate",7,0,0,-0.3335911754222404,{"v":-15.528204597585914,"d":"-15.5"},null,"0c'1c'2c'5c","alpha-Oxo-benzeneacetic acid",-2.996256499999987,"bp",{"$nulls":3},0.17,0.36,22677,"neg558",{"v":0.93131728798367,"d":"0.93"},{"v":0.7464769957633646,"d":"0.746"},"H","neg",12,20893.66406,13355.82715,13647.07422,19512.10352,16606.15039,12271.60742,22677.17773,16424.5918,10681.45215,17765.73438,15728.42578,11112.73926,0,0,0,24922.78516,28877.78125,33054.47656,34810.00391,40833.09375,36600.80859,null,558,"bp",null,null,3386,0.040274795686909094,0.9299188058722218]
[278.16297429314386,12.742652863333332,"C15H22N2O3",2,"Leu-Phe",0.4,0,"Peptide(di-)",-0.23621704155914158,{"v":29.677219813065825,"d":"29.7"},null,"0c'1c'2c",null,70.18315810000001,"potential bp",{"$nulls":3},0.05,1.21,13956,"neg464",{"v":1.031709468299012,"d":"1.03"},{"v":0.9740272270228049,"d":"0.974"},"H","neg",11,1665.832275,3520.366455,12109.89551,1508.416748,5538.538574,8382.731445,1274.883911,4303.535645,12975.94434,0,3888.242432,13956.30176,0,0,0,3871.973145,3737.003174,4280.620605,4147.893555,4153.719238,4190.779785,null,464,"potential bp",null,null,3204,0.0004030296194922148,1]
[368.71624129768304,12.846372138333333,{"$nulls":3},0.4,{"$nulls":5},"0c'1c","Hydantoin",268.6889533,"bp",{"$nulls":4},1.2,23107,"neg657",{"v":0.4459321421176521,"d":"0.45"},{"v":0.3751625342238576,"d":"0.375"},null,"neg",18,23107.29102,8819.400391,4874.784668,12634.48145,19666.80859,4918.679199,10586.61523,1349.464233,2330.525635,13025.98633,2023.71521,1361.259521,0,0,0,1446.392578,1990.705322,1447.423828,1979.517944,2214.520752,1850.286499,null,657,"bp",null,null,3549,0.3423341575559528,1]
[179.09460702970745,13.098238853333333,"C10H13NO2",5,"(-)-Salsolinol",7,0,0,-0.1282578163894619,{"v":-6.516249423502108,"d":"-6.5"},-0.1282578163894619,"0c'1c'2c'5c","PI(16:0/16:2(9Z,12Z))",-627.4000202,"bp",{"$nulls":3},0.15,0.42,13352,"neg671",{"v":0.7128880672243358,"d":"0.71"},{"v":0.3619790480543861,"d":"0.362"},"H","neg",12,9699.78125,5239.513184,13178.15234,8374.029297,13352.03809,11052.10352,6175.403809,6950.066895,7142.236328,5854.935059,7135.82959,7053.827637,0,0,0,14662.29199,18140.35547,18928.64453,18452.08594,22220.66211,21846.02148,null,671,"bp",null,null,3572,0.4428889426103861,1]
[216.0329892624416,13.260314215,"C14H20N6O5Se",1,"Se-Adenosylselenohomocysteine",8,"TBR","Amino Acid Metabolism",-0.14228172317397478,{"v":0,"d":"0.0"},null,"1c'2c","Se-Adenosylselenohomocysteine",0,"bp",{"$nulls":3},0.54,0.88,10893,"neg544",{"v":3.1626962530049227,"d":"3.16"},{"v":0.3271762030731069,"d":"0.327"},"Double-charge","neg",9,0,0,5318.984863,9403.616211,10760.20508,4960.600586,10893.12012,10370.30176,5179.60791,9193.200195,7629.133301,0,0,0,0,10143.64941,7844.16748,6850.85791,11465.11621,0,8031.730469,null,544,"bp",null,1,2588,0.43726813536231973,1]
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[138.04292494604846,15.363604785,"C6H6N2O2",3,"Urocanate",0.4,"TBR","Amino Acid Metabolism",-0.03661143734974129,{"v":31.749037903809736,"d":"31.7"},null,"0c'1c'5c",null,-125.95392299999997,"bp",{"$nulls":3},0.11,1.05,58432,"neg492",{"v":0.6415145392856109,"d":"0.64"},{"v":0.607127492016412,"d":"0.607"},"H","neg",12,58432.30859,7729.378906,16094.42969,14129.58301,11714.88965,4366.623535,14604.47656,56809.75,6195.471191,13582.21875,9247.87793,29938.39844,2498.484131,2876.484375,2849.109863,14759.42188,16171.10742,20001.43359,18215.375,18625.71875,18515.38281,null,492,"bp",null,null,3251,0.11261024199288994,0.42619052828895065]
[230.01904696585936,15.454255563333334,"C5H11O8P",16,"D-Ribose 5-phosphate",0.2,"Trypanocyc_TBR","Carbohydrate Metabolism",-0.49141177122271945,{"v":-9.823138179827483,"d":"-9.8"},null,"0c'1c'2c'5c","CysteineMercaptoethanol disulfide",33.0009402,"potential bp",{"$nulls":3},0.05,0.43,119801,"neg79",{"v":1.1724222775525164,"d":"1.17"},{"v":0.5424866346080841,"d":"0.542"},"H","neg",12,83058.09375,46510.75391,40253.77344,83546.20313,71933.57813,49153.63672,119801.0625,76645.96094,50126.26953,61563.96484,68590.72656,68949.13281,0,0,0,47964.0625,48524.95313,48709.56641,52945.25391,46512.40234,47278.59766,null,79,"potential bp",null,null,1266,0.17262857017639077,0.9370873877538249]
[448.96010695135857,15.481583376666666,{"$nulls":9},"0c'1c'2c'5c","CysteineMercaptoethanol disulfide",251.9421037,"potential bp",{"$nulls":3},0.25,0.42,7095,"neg79",{"v":1.0484985755541432,"d":"1.05"},{"v":0.8181027956800336,"d":"0.818"},null,"neg",12,4898.398926,3998.606445,3505.848633,4223.171387,6856.806152,2977.374268,7094.569336,4743.837402,3877.930664,3349.500488,3982.824463,5672.049805,0,0,0,3020.805664,3923.119141,3913.670166,4965.806641,5875.387695,5674.503906,null,79,"potential bp",null,null,1300,0.020722407192274334,1]
[103.96412117718418,15.525885736666668,{"$nulls":9},"0c'1c'2c'5c",null,0,"bp",{"$nulls":3},0.07,0.29,59919,"neg296",{"v":1.0629469369991944,"d":"1.06"},{"v":0.7430959763977507,"d":"0.743"},null,"neg",12,46713.36328,40997.99219,34216.11719,41997.04688,51165.14453,27996.09766,51462.49219,59919.30469,37480.91797,54349.82422,42269.07813,32983.53125,24525.72852,26973.7793,26057.04688,52493.92578,47191.02734,44178.25,44003.51172,45376.53516,45404.83984,null,296,"bp",null,1,2162,0.04252188963496888,0.24335355898335648]
[355.0391144475107,15.608033413333334,{"$nulls":9},"0c'1c'2c'5c","CysteineMercaptoethanol disulfide",158.02105779999997,"potential bp",{"$nulls":3},0.07,0.28,16042,"neg79",{"v":1.090464741683195,"d":"1.09"},{"v":0.6474012410110882,"d":"0.647"},null,"neg",12,16042.45898,11502.20703,9236.832031,11740.27441,13595.87402,8782.894531,15433.09766,13121.56445,12924.25293,14725.43262,13472.19434,11911.2998,0,0,0,12760.92578,13351.44824,13960.56836,15734.88672,14295.54492,13478.41113,null,79,"potential bp",null,null,1286,0.08788309530371517,1]
[423.0265269358935,15.638333356666667,{"$nulls":9},"0c'1c'2c'5c","L-Tyrosine",241.9527801,"potential bp",{"$nulls":3},0.24,0.25,5349,"neg136",{"v":1.1576379398396925,"d":"1.16"},{"v":0.2671654259687839,"d":"0.267"},null,"neg",12,4922.292969,4092.915771,3528.313232,4379.489258,5348.722656,3168.129639,4873.892578,5289.668945,4222.830566,5052.478516,5224.115723,4244.262695,0,0,0,5701.520508,4216.686523,5384.494629,4914.532227,3591.52002,2996.362061,null,136,"potential bp",null,null,1661,0.5675577084893243,1]
[402.13709464782687,15.804914275,{"$nulls":3},0,null,null,-3.9423026132671657,{"$nulls":4},14.015459199999952,"methylation (-H2O)",{"$nulls":3},0.11,1.34,48906,"neg49",{"v":1.250939117462447,"d":"1.25"},{"v":0.8447644951602675,"d":"0.845"},null,"neg",8,0,10225.82715,36208.90625,0,15323.15234,27472.62695,0,13570.1123,46753.18359,0,9180.790039,48906.23438,0,0,0,8771.209961,8398.248047,10568.35156,10830.29688,9396.427734,8411.354492,null,49,"methylation (-H2O)",null,null,1052,0.014730251966787263,1]
[288.9187210143563,16.13501422166667,{"$nulls":3},0.10000000149011612,{"$nulls":5},"0c'1c'2c'5c",null,0.9995016000000305,"bp|N15 isotope #1","xN15",null,null,0.11,0.2,18531,"neg166",{"v":1.1417702696247534,"d":"1.14"},{"v":0.03071575698015406,"d":"0.031"},null,"neg",12,13440.29199,14179.38867,12996.00488,14475.60254,15993.30469,15464.05664,18031.2207,18530.70313,12523.43359,14567.19336,15783.57324,16023.01563,5901.695801,6930.842773,7152.072266,16643.01172,13350.8623,17460.06055,17075.88281,14182.50684,15018.35547,null,166,"bp|N15 isotope #1",null,null,1762,3.8107455847011256,1]
[278.04016783600514,16.258372271666666,{"$nulls":9},"0c'1c'2c'5c",null,0,"bp",{"$nulls":3},{"v":0.8,"d":"0.80"},0.84,90110,"neg241",{"v":0.7340737243180271,"d":"0.73"},{"v":0.6451438789757329,"d":"0.645"},null,"neg",12,90109.71094,37349.38672,12826.61914,37884.50781,26032.21094,10852.94922,48494.28125,26998.06836,27244.84961,29507.83984,26907.64063,46564.57813,0,0,0,28989.95703,39211.89063,14855.39648,9040.21875,6459.352051,4911.51709,null,241,"bp",null,1,2008,0.09239475803570073,1]
[307.9964013071599,16.328592388333334,{"$nulls":3},0.4,{"$nulls":5},"2c'5c",null,58.00547739999996,"+/-CO2CH2","C2H2O2",{"$nulls":3},1.32,11808,"neg224",{"v":1.335156130889323,"d":"1.34"},{"v":0.7139705362250692,"d":"0.714"},null,"neg",13,9852.514648,2002.143921,0,5191.364746,5216.921875,0,11808.34668,4793.020508,2320.452637,5120.55957,3242.19165,7465.068848,0,0,0,3410.728271,3533.647949,1985.567383,0,0,0,null,224,"+/-CO2CH2",null,null,1965,0.055516144087894216,1]
[192.0270339404989,16.394103343333335,"C6H8O7",12,"Citrate",4,"Trypanocyc_TBR","Carbohydrate Metabolism",0.12467256198089377,{"v":48.11719346799731,"d":"48.1"},null,"0c'1c'2c'5c","Citrate",0,"bp",null,-1.6,"xC13",0.26,0.73,473135,"neg74",{"v":2.1139972950079167,"d":"2.11"},{"v":0.3397896518117769,"d":"0.340"},"H","neg",12,68565.40625,110068.6484,191119.375,78615.80469,191771.625,132465.5313,109849.7656,246996.0469,305598.5938,103184.7813,205337.9375,473135.0313,724.9696655,736.519104,0,233920.8438,145171.9375,175883.5781,286269.6875,272607.4688,287985.7813,null,74,"bp",null,1,1245,0.4667703901460459,0.2813775836383694]
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[331.9088734731792,16.43856664666667,{"$nulls":3},0.4,{"$nulls":5},"2c'5c",null,0,"bp",null,null,"x-H2O",0.18,1.14,98748,"neg234",{"v":1.1410981902242718,"d":"1.14"},{"v":0.852690183404678,"d":"0.853"},null,"neg",12,58935.3125,14020.44043,4061.429932,25712.51563,66395.84375,2871.361084,98748.00781,65534.63281,17368.14063,35387.56641,20669.39063,31827.21094,0,0,0,29554.22852,27971.66992,30317.61914,33310.82031,23562.82422,20048.58789,null,234,"bp",null,1,1986,0.01436249766812506,1]
[433.9943558609612,16.448359228333334,{"$nulls":9},"0c'1c'2c'5c","D-Fructose 6-phosphate",173.96480330000003,"potential bp",{"$nulls":3},0.27,0.91,26210,"neg31",{"v":1.1682647872879186,"d":"1.17"},{"v":0.8438031775358334,"d":"0.844"},null,"neg",12,22104.01758,8823.118164,2255.20166,7896.477051,13864.29883,2614.621338,10181.50684,10895.08984,3777.08252,6537.940918,6017.772461,26210.04297,0,0,0,3934.134766,6050.728516,6495.216309,5125.875,3606.789795,3431.98999,null,31,"potential bp",null,null,848,0.014755599613168488,0.6284015440312642]
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[246.15925564228925,16.67520965,{"$nulls":9},"0c'1c'2c'5c",null,-412.7366854999999,"bp",{"$nulls":3},0.11,0.19,51515,"neg489",{"v":1.0549941360422228,"d":"1.05"},{"v":0.5691207240285605,"d":"0.569"},null,"neg",12,47427.94531,48144.92188,37190.64844,43673.32031,51515.01953,35147.44141,50158.58984,50565.54297,36558.79297,45395.17969,48886.16797,45783.38281,18917.30859,22202.24805,22446.40625,48343.46484,43850.71875,51689.71875,60126.44531,54261.73828,46878.40625,null,489,"bp",null,null,3247,0.14371913541576334,1]
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[259.0457717057654,17.179740733333333,"C6H14NO8P",8,"glycerophosphoserine",7,0,0,0.23820414510560634,{"v":-25.001354933925683,"d":"-25.0"},null,"0c'1c'2c'5c","glycerophosphoserine",0,"bp",null,null,"xNa+",0.05,0.36,168842,"neg175",{"v":0.7777773571634898,"d":"0.78"},{"v":0.39846891512291926,"d":"0.398"},"H","neg",12,168841.8906,107635.2969,84782.79688,108317.7813,111488.7188,83187.17188,108495.0859,94853.97656,75700.14063,93364.86719,85039.57031,102575.3984,0,0,0,66595.42969,74865.96875,77775.64844,71487.64844,72284.07031,70828.45313,null,175,"bp",null,1,1809,0.364240240830381,1]
[276.0957279032107,17.411694783333335,"C10H16N2O7",2,"GammaGlutamylglutamicacid",5,0,"Peptide",-0.08003305495163146,{"v":20.992662949751335,"d":"21.0"},null,"0c'1c'2c'5c","D-myo-Inositol 1,2-cyclic phosphate",34.0765428,"potential bp",{"$nulls":3},0.09,0.91,18456,"neg12",{"v":0.5273556703228497,"d":"0.53"},{"v":0.46290642280371863,"d":"0.463"},"H","neg",12,18455.60547,5578.160156,3141.124268,8639.235352,6151.224121,3413.939697,8833.525391,5415.174805,2869.177246,5262.619629,3849.377686,5218.834961,0,0,0,4878.888184,4770.006348,5633.997559,5741.776367,4715.512695,5407.145996,null,12,"potential bp",null,null,462,0.2681287270300236,0.5291891271934855]
[506.01958586627677,17.459296216666665,{"$nulls":3},0.4,{"$nulls":5},"1c'2c'5c","D-myo-Inositol 1,2-cyclic phosphate",264.00049980000006,"potential bp","dimerNa",null,null,0.08,1.16,44297,"neg12",{"v":0.6994967052381539,"d":"0.70"},{"v":0.7111204093012949,"d":"0.711"},null,"neg",12,44296.5,10292.51953,2644.718994,25215.71875,9895.344727,3796.557861,29868.41797,13353.56641,3832.381104,24298.01758,9038.893555,6697.900391,0,0,0,11801.4248,10300.54199,10427.77246,12457.94531,11400.20898,10587.45508,null,12,"potential bp",null,null,454,0.056380243596762226,1]
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[233.7711870094669,17.7590396,{"$nulls":3},0,{"$nulls":7},0,"bp",null,null,"xCl37",0.33,0.33,58356,"neg270",{"v":1.0976079187534324,"d":"1.10"},{"v":0.48709947963293043,"d":"0.487"},null,"neg",12,37204.3125,55410.89844,48090.58594,58356.24219,39109.45703,44020.61719,36643.83203,43466.12109,45734.03906,55026.38281,51471.86328,47941.55078,75913.42188,64250.69531,42502.64844,59334.21094,53247.07813,44021.71875,41826.21094,28413.59766,23712.45117,null,270,"bp",null,1,2102,0.21723089486864797,0.20518843046110788]
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[726.8832482212896,22.48117608333333,{"$nulls":9},"0c'1c'2c'5c",null,0,"bp",{"$nulls":3},0.17,0.44,12582,"neg527",{"v":1.3924858102046802,"d":"1.39"},{"v":0.060270974510272156,"d":"0.060"},null,"neg",12,8742.880859,7384.61377,5920.530762,8030.294434,10793.63672,4131.100586,12582.49512,8274.165039,8881.511719,9645.375977,9331.195313,11724.99121,0,0,0,10727.56348,11166.87402,10068.88867,9732.202148,11652.88379,6773.755371,null,527,"bp",null,1,2570,2.2581325268385624,1]
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[358.09992788015626,23.512990549999998,{"$nulls":3},0.10000000149011612,{"$nulls":5},"0c'2c",null,67.9872737,"sodium-formate","xNa-form",null,null,0.12,1.26,126930,"neg154",{"v":2.5636027464309747,"d":"2.56"},{"v":0.4941179232252344,"d":"0.494"},null,"neg",12,42216.19141,10503.83984,7882.759766,41404.62891,8698.802734,6053.21875,13732.24707,7658.29541,11235.08398,17608.68359,10822.6416,126930.1563,0,0,0,16454.52344,15472.67773,18371.58594,18926.54492,16813.76758,21313.55273,null,154,"sodium-formate",null,null,1725,0.2163441989924602,1]
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[198.02208901873638,40.98129378333333,"C16H16N2O6S2",1,"Cephalothin",0,0,"Xenobiotics Drugs etc",-2.0249275921026926,{"v":84.10823118984051,"d":"84.1"},{"$nulls":3},-81.969549,"bp",{"$nulls":3},0.07,0.09,38815,"neg542",{"v":1.0410121899737832,"d":"1.04"},{"v":0.2924194612563199,"d":"0.292"},"Double-charge","neg",12,35296.05469,34622.16797,37777.55859,31854.43555,31490.93945,36571.01172,35520.73047,32601.16992,38646.07813,36562.44922,36735.22656,38814.94531,33586.33984,43179.49609,37658.85938,34443.77734,33888.23438,38103.87891,39853.82422,35125.23047,38855.85156,null,542,"bp",null,null,3352,0.5002693220636677,1]
[175.9631994041328,41.37313485,{"$nulls":3},0,null,null,-4.322451952358716,{"$nulls":4},0,"bp",{"$nulls":3},0.05,0.15,696679,"neg62",{"v":1.0780739468376062,"d":"1.08"},{"v":0.478474153195925,"d":"0.478"},null,"neg",12,556252.9375,555057.125,558881.375,582519.375,554678.9375,572267.625,540408.9375,619184.1875,559149.625,696678.6875,576515,527396.1875,582246.1875,526558.25,472590.5625,607308.4375,552336.0625,543452.125,527499.125,528939.9375,564376.875,null,62,"bp",null,1,1138,0.24896688071557688,0.5430564703773136]
[212.01101830163194,41.42515113333333,{"$nulls":3},0,{"$nulls":6},"D-Sedoheptulose 7-phosphate",-78.02941180000002,"bp",{"$nulls":3},0.15,0.15,108211,"neg344",{"v":1.1244554374681144,"d":"1.12"},{"v":0.08711066694189837,"d":"0.087"},null,"neg",12,91965.03906,94789.53125,84478.05469,80161.13281,85858.80469,74085.50781,80892.44531,101665.5625,90532.46875,101848.3125,94929.5,108211.1875,103226.5859,98699.65625,81239.27344,128829.5859,109084.3047,92909.66406,110803.6719,89877.03125,88640.89844,null,344,"bp",null,null,2963,1.7458731689969946,1]
[78.01061399588176,41.71397666666667,{"$nulls":3},0,{"$nulls":7},-191.04103802999998,"bp",{"$nulls":3},0.08,0.08,97237,"neg379",{"v":0.8927296825233831,"d":"0.89"},{"v":0.08533058883393033,"d":"0.085"},null,"neg",12,87755.79688,93798.6875,94883.96875,82837.15625,82935.42969,84569.46094,85895.49219,87273.92969,97236.72656,82589.39063,88089.28906,76106.13281,77841.35938,90541.46875,105531.2422,88915.36719,84136.45313,79872.48438,99938.375,85753.16406,80828.08594,null,379,"bp",null,null,3041,1.9259488629373107,0.9131263616557734]
[127.0119789790845,41.739960200000006,{"$nulls":3},0,{"$nulls":7},17.069129900000007,"bp",{"$nulls":3},0.03,0.04,85040,"neg414",{"v":0.9278224601509574,"d":"0.93"},{"v":0.10899029708821442,"d":"0.109"},null,"neg",12,77894.80469,79448.21875,72912.66406,84666.75,80442.39844,85039.5625,83338.94531,84139.35156,80495.00781,67747.36719,73974.9375,71914.09375,83486.58594,83528.6875,91511.01563,91271.29688,88549.14844,82056.14063,88378.94531,87288.22656,86466.42188,null,414,"bp",null,null,3111,1.4127235702483492,0.9295309716134533]
[81.5297682642005,41.87042856666667,{"$nulls":3},0,{"$nulls":7},-66.44329738,"bp",{"$nulls":3},0.05,0.05,118928,"neg351",{"v":0.9212269823624505,"d":"0.92"},{"v":0.05526624949136144,"d":"0.055"},null,"neg",12,118927.7578,118396.3516,110799.4375,102218.4688,109390.5156,110625.3672,109656.2578,116841,106862.7109,103075.7109,110164.5234,107460.5703,102259.8828,121732.1719,111010.0234,110521.7813,98108.48438,113952.2969,102511.0703,105801.2969,106426.5156,null,351,"bp",null,null,2980,2.4960225119318387,1]
[127.01198547908686,41.98223838333333,{"$nulls":3},0,{"$nulls":7},-87.00823840000001,"bp",{"$nulls":3},0.06,0.08,90841,"neg406",{"v":0.9851008170078839,"d":"0.99"},{"v":0.7804364655789306,"d":"0.780"},null,"neg",12,79729.53125,90841.44531,79924.61719,88076.39844,80442.39844,85039.5625,78161.47656,84139.35156,85311.85938,83621.8125,84342.60156,78799,83486.58594,92521.39844,91511.01563,91271.29688,88549.14844,82056.14063,94271.46875,89066.82813,80059.80469,null,406,"bp",null,null,3096,0.03124528104078896,0.992938887492212]
[103.02286615182231,42.05649976666667,{"$nulls":3},0,{"$nulls":7},-209.1709182,"bp",{"$nulls":3},0.07,0.07,193436,"neg293",{"v":0.9763870650142578,"d":"0.98"},{"v":0.5445950785297116,"d":"0.545"},null,"neg",12,183267.2813,186799.3281,175863.6406,182083,170708.8594,172030.3281,193436.25,173274.4844,175338.6094,177038.9688,168514.4688,187485.7969,194189.2031,193086.9375,175643.8281,196330.0938,170427.2031,192090.6875,197078.2344,176105.7656,171142.6406,null,293,"bp",null,null,2781,0.15205403064795858,1]
[69.0053978413327,42.09189646666667,{"$nulls":3},0,{"$nulls":7},-243.18837685,"fragment?",{"$nulls":3},0.06,0.07,194969,"neg293",{"v":0.9339603096531655,"d":"0.93"},{"v":0.1534019519593614,"d":"0.153"},null,"neg",12,180631.4063,194968.7344,176475.7656,161157.4219,170287.4375,178172.5,171786.3906,183833.7344,159490.5781,170359.7344,175294.4219,169962.8281,174099.5625,196543.0469,189360.7031,174388.7188,193891.9219,167082.0469,192901.7031,179795.9219,169988.6719,null,293,"fragment?",null,null,2782,1.4345036922172774,1]
[78.01061866588293,42.26496853333333,{"$nulls":3},0,{"$nulls":7},-738.5503286600001,"bp",{"$nulls":3},0.08,0.08,106488,"neg375",{"v":0.8627750503085332,"d":"0.86"},{"v":0.02265464292872636,"d":"0.023"},null,"neg",12,95909.84375,101638.9531,101754.5781,93769.71094,84281.64844,91783.85938,106488.2578,92407.625,93322.22656,84364.80469,91761.07813,82105.60156,89913.875,106697.5313,98903.25,88152.52344,105927.9297,86968.6875,96579.16406,99815.42188,104397.1016,null,375,"bp",null,null,3032,5.11102725852261,1]
[127.01199227908933,42.46565871666667,{"$nulls":3},0,{"$nulls":7},-3.9709483999999975,"bp",{"$nulls":3},0.04,0.1,91487,"neg395",{"v":0.987286093290346,"d":"0.99"},{"v":0.7761098835920784,"d":"0.776"},null,"neg",12,85378.41406,91487.01563,79924.61719,90938.88281,76008.42969,89788.14844,85206.92188,81462.78125,82601.73438,85219.85156,84342.60156,83962.78906,84827.96875,91191.22656,88266.52344,98280.65625,96255.03906,94823.64844,94628.21094,92207.15625,86580.22656,null,395,"bp",null,null,3073,0.034963080484632536,1]
[78.01061970588319,42.939960400000004,{"$nulls":3},0,{"$nulls":7},-12.009928710000011,"bp",{"$nulls":3},0.08,0.08,105093,"neg365",{"v":0.9363758155287639,"d":"0.94"},{"v":0.16829469998021465,"d":"0.168"},null,"neg",12,95909.84375,105092.7109,96821.375,100768.2422,95642.8125,96645.85938,95329.79688,92852.17969,88732.33594,88677.75,93661.73438,96535.64063,97915.52344,104381.8125,108220.4531,89976.03125,105927.9297,93773.47656,112137.8672,99815.42188,97166.80469,null,365,"bp",null,null,3019,0.9635879983051022,0.9868999323867478]
[113.55112617751647,44.0998417,{"$nulls":3},0,{"$nulls":7},-663.0528284999999,"bp",{"$nulls":3},0.05,0.08,64812,"neg475",{"v":1.0513826076555475,"d":"1.05"},{"v":0.4002929785815137,"d":"0.400"},null,"neg",12,57163.62109,57032.17188,58765.13672,62391.78125,58897.42188,58104.24609,54152.4375,56457.40234,55201.16797,64812.0625,55329.69531,61706.35547,57867.9375,60785.68359,55225.78125,62640.5,55202.10156,62248.08984,61391.13281,62960.49219,62128.87109,null,475,"bp",null,null,3220,0.36112395396927416,1]
[110.03187711388686,45.23783288333333,"C14H8N2O",1,"Canthin-6-one",0,0,0,0.42818415471935706,{"v":83.68535339718456,"d":"83.7"},{"$nulls":3},-589.8406639,"bp",{"$nulls":3},0.22,0.22,41035,"neg522",{"v":1.1012661736966793,"d":"1.10"},{"v":0.20348606830828891,"d":"0.203"},"Double-charge","neg",12,35108.20313,34789.96875,31842.90625,40340.90234,28758.75195,29812.30078,31007.23242,31255.41797,31841.75586,41034.83594,36072.87891,34936.29297,39870.98047,34278.47266,28104.92188,48673.17188,33116.39453,29426.13867,32842.81641,30011.29102,29777.0625,null,522,"bp",null,null,3319,0.857222862502121,1]

{"sheet":"MZmatch","index":5,"n_rows":4040,"n_cols":29,"rows_kept":2250,"cut":true,"bounds":{"rows_first":1000,"rows_last":250,"rows_between":1000,"halvings":1},"flags":["formulas_cached_only"]}
[null,"RT","0cIV578","0cIV594","0cIV608","1cIV580","1cIV596","1cIV610","2cIV582","2cIV598","2cIV612","5cIV584","5cIV600","5cIV614","cmwIV591","cmwIV607","cmwIV621","QCNECT1","QCNECT2","QCNECT3","QCNECT4","QCNECT5","QCNECT6","identification","relation.id","relation.ship","codadw","charge","Order"]
[238.09885775725564,1429.059535,{"v":32400000,"d":"3.24E+07"},{"v":28500000,"d":"2.85E+07"},{"v":23500000,"d":"2.35E+07"},{"v":28100000,"d":"2.81E+07"},{"v":35000000,"d":"3.50E+07"},{"v":20900000,"d":"2.09E+07"},{"v":34000000,"d":"3.40E+07"},{"v":34100000,"d":"3.41E+07"},{"v":26200000,"d":"2.62E+07"},{"v":34100000,"d":"3.41E+07"},{"v":30100000,"d":"3.01E+07"},{"v":30600000,"d":"3.06E+07"},25906.22656,6728.455566,8455.295898,{"v":32000000,"d":"3.20E+07"},{"v":29600000,"d":"2.96E+07"},{"v":30700000,"d":"3.07E+07"},{"v":32100000,"d":"3.21E+07"},{"v":32200000,"d":"3.22E+07"},{"v":32800000,"d":"3.28E+07"},null,0,"bp",null,1,0]
[476.1975438123274,1424.930006,9496198,7966461,5754160,7429795,9902845,4619191,9989375,9570326,6780917.5,9088873,8166155.5,8789289,0,0,0,8643757,8016311,8572389,9196929,9250898,9012157,null,0,"2-mer",null,null,1]
[260.08077855610685,1427.525722,5475258,4933988.5,4378754.5,4938986.5,5742488.5,3827815.75,5763364.5,5867858.5,4401369,5626180,5223006,5005774.5,6756.326172,2321.358398,2590.983154,5461107,5092241,5220418.5,5818141,5837165,5655197,null,0,"2M+Na",null,null,2]
[239.1019061127937,1426.866327,2731052,2542442,2070000.125,2466891.75,3087510.75,1825243.875,3020221.25,3005372.5,2281159.25,2916085.75,2642997,2729254,1953.706543,0,0,2735581.75,2651347,2636361.25,2823799.5,2847745.25,2863504,null,0,"bp|C13 isotope #1",null,null,3]
[477.20066380382895,1424.776672,1768516.375,1505186.25,1026439,1350842.75,1852465,814235.4375,1839554,1750253,1210788.625,1606685.625,1498018.25,1614791.875,0,0,0,1682930.5,1513816,1519436,1688205.75,1764355.25,1686684.5,null,0,"2-mer|C13 isotope #1",null,null,4]
[498.1792016243982,1425.087233,1598526.875,1285675.5,1129428.75,1211663.75,1631780.25,855288.1875,1579186.625,1596216.75,1113526,1491771.75,1327092,1413851.375,0,0,0,1461463.25,1338685.375,1447521.125,1595614.375,1624333.125,1511501.875,null,0,"potential bp",null,null,5]
[240.094331065701,1426.319465,1437700.75,1253773.625,1051683,1289455.75,1541978.625,889290.875,1563805,1514289.375,1129578.25,1485003.375,1370102.875,1340099.625,0,0,0,1361686.25,1281678.75,1331180.625,1407457.375,1439415,1420047.5,null,0,"halogen (F) exchange (hydroxy)",null,null,6]
[736.278265755539,1424.46778,793411.3125,699957.5625,523480.2188,616394.5,853719.375,445495.0313,804098.8125,795162,577671.125,709169.875,684576.6875,704242.25,0,0,0,749541.25,715458.125,732641.375,830426.5,848506.6875,748308.875,null,0,"potential bp|C13 isotope #3",null,null,7]
[478.19265289500976,1424.232788,707301.9375,617337.125,417939.4063,585795.75,735824.375,310807.0313,749569.75,755109.875,487420.7188,663380.1875,632088.4375,668574.125,0,0,0,664673.625,615984.875,621097.1875,673640.3125,685890.4375,678614.9375,null,0,"2-mer|N15 isotope #2",null,null,8]
[714.2960574279039,1423.536112,690878.125,548481.8125,409614.9063,567341.1875,747974.125,266713.625,710745.375,693022.25,477154.5313,594073,571486.6875,619505.625,0,0,0,565522.1875,607113,608757.5,660866.125,653447.75,680104.5625,null,0,"3-mer",null,null,9]
[714.2960915281844,1429.101108,634330.125,508415.0625,409614.9063,492135.9375,597222.375,266713.625,559287.6875,642403.125,414675.7813,594073,571486.6875,595273.75,0,0,0,565522.1875,513803.5625,551337.625,545707.375,461264.5625,559190.125,null,0,"3-mer",null,null,10]
[261.08402945698003,1424.701667,437652.4688,382126.8125,349048.5,393471.1563,440174.5625,315869.4063,417950.375,443599.625,355876.3438,424132.6875,412095.8438,416679.125,0,0,0,446064.9688,404747.3125,419102.0313,500270.3125,481324.0938,445876.25,null,0,"2M+Na|C13 isotope #1",null,null,11]
[276.05466050209395,1421.220005,406878.875,331520.5313,276668.6875,277589.4375,354510.625,229885.5625,345297.8438,341045.5313,244840.9063,264388.4063,279714.1875,266934.6563,0,0,0,247895.4375,272982.8125,273656.5313,334553.4063,307197.4063,277284.5313,null,0,"2M+K",null,null,12]
[520.1613335600258,1425.23723,345433.1875,296290,247958.0781,306027.2813,352009.375,227662.7188,380968.875,327353.6875,255264.2969,322342.0313,304800.3125,309161.9688,0,0,0,327007.7188,331379.4375,348977.1875,375404.2813,380413.4375,368672,null,0,"potential bp",null,null,13]
[238.11040075676212,1428.80388,217338.375,185166.2344,167362.6406,207328.5156,249814.5938,149366.375,243000.5,248992.1563,143998.5313,269175.2188,179970.1406,222995.3281,0,0,0,237699.0313,181751.1719,200289.9844,253456.6719,222577.0625,242788.6875,null,0,"centroid artefact",null,null,14]
[499.1827771883973,1426.164449,224297.2344,184529.9688,156245.7656,184162.5313,229486.6094,134433.9219,219031.9688,244178.0781,165734.1875,229205.3906,185224.8906,214420.6719,0,0,0,175446.9531,191631.1406,198128.2656,243030.5,233823.9219,215825.1719,null,0,"potential bp|C13 isotope #1",null,null,15]
[238.11530645655225,1425.78222,171379.0781,184912.1406,145895.1094,191201.6719,166063.5781,127675.875,201550.5781,239991.3594,107366.9688,175454.9063,168472.3594,151376.6719,0,0,0,196314.1563,140926.0938,167425.4219,199224.2656,180092.3438,175582.5,null,0,"centroid artefact",null,null,16]
[737.2812365291072,1423.773336,194007.3594,179384,144873.7656,174732.375,222419.4063,119328.1484,212387.3281,219228.1563,154412.2969,203074.1406,184830.5469,203424.9219,0,0,0,197162.9375,196512.0313,224425.1719,238892.8281,220082.1875,224957.4844,null,0,"potential bp|C13 isotope #4",null,null,17]
[262.07646545718086,1424.851108,197085.1719,182770.0156,164587.6875,176123.75,211540.1875,139690.7969,202631.9375,230951.5625,167243.2344,211593.0156,180701.4844,196944.8438,0,0,0,209281.3281,186740.9063,201733.7031,215187.2969,237041.3281,209385.3906,null,0,"2M+Na|S34 isotope #1",null,null,18]
[238.1128886566557,1425.161119,211721.2969,168184.6875,146060.1406,188984.9063,224729.8438,138477.9688,212777.4688,217613.7188,113456.5547,185770.3594,156993.9375,187922.9375,0,0,0,178947.7188,176837.9531,186470.5469,226987.4844,207445.5,183056.7969,null,0,"centroid artefact",null,null,19]
[301.1072037049302,1424.46778,209457.7031,166961.8438,161553.5313,172711.6094,197761.9063,138920.1406,193847.9531,188976.4375,173199.625,183071.1719,190544.7031,183994.5,0,0,0,170243.1875,183324.4531,186758.9688,215334.9375,219398.4375,198322.1406,null,0,"2M+ACN+Na",null,null,20]
[758.2600916250449,1423.226671,212212,159142.4063,124988.375,149368.8438,208880.3906,119492.2813,209623.6094,152413.2031,137084.6563,183983.2656,189517.9063,184532.375,0,0,0,157897.8281,170802.0469,185527.3281,195515,201713.6719,186478.8594,null,0,"potential bp",null,null,21]
[240.10193006532867,1427.487779,164997.8281,155292.9688,129438.9844,157541.5313,182985.25,94658.76563,187620.2031,195036.4375,137603.2813,150318.375,163483.6406,175084.3906,0,0,0,179285.9063,178679,165548.7813,180134.7188,170772.4688,181272.0313,null,0,"bp|O18 isotope #1",null,null,22]
[715.2991442335509,1423.304999,175148.5625,152496.0781,115298.8359,149129.375,183235.7813,71002.34375,191661.6406,189423.7656,125287.8672,163557.7656,152235.9063,156670.625,0,0,0,159305.8906,165733.2656,171563.7344,168322.875,178064.8594,172463.7969,null,0,"3-mer|C13 isotope #1",null,null,23]
[780.2422297675696,1423.926107,150874.4844,132594.8125,100031.8359,118491.9375,179541.8125,99570.63281,135017.6563,151876.7969,122770.0547,138741.0781,137731.625,132107.8438,0,0,0,141529.7969,136682.9844,150716.3906,153640.3594,146862.7656,152860,null,0,"potential bp",null,null,24]
[974.3750892314428,1421.218886,131940.6094,134696.2031,97911.1875,107705.2969,157608.6875,81978.35938,131437.6875,135559.5156,103029.9922,116549.0391,137689.2344,120370.9453,0,0,0,112128.0625,142829.3125,119567.0156,143847.7344,147022.8281,148763.75,null,0,"potential bp",null,null,25]
[476.17377350545564,1425.315565,124577.3984,107481.6094,71255.74219,98274.21094,139694.7344,52176.13281,130738.2813,143932.4063,86232.24219,108195.0078,109795.9922,117902.4844,0,0,0,117382.9141,131184.3281,110573.0469,121697.5313,120612.9375,124206.0781,null,0,"potential bp",null,null,26]
[479.1959245924736,1425.237786,112803.2344,91216.53125,68601.70313,83551.07813,126901.0938,55516.51563,119705.2422,108317.0391,90076.89844,99388.82031,96105.21094,114379.3203,0,0,0,104267.2031,103502.1328,102906.2734,110898.9297,109307.5703,109307.4219,null,0,"potential bp",null,null,27]
[733.2702473184919,1427.255554,100305.5078,88462.875,84073.14063,88906.17969,102250.7344,58846.57813,112944.1094,105472.2656,101487.3359,106473.7578,112635.8125,106691.1797,0,0,0,109029.9063,96130.89063,104898.5313,104421.3438,105043.4531,102474.5313,null,0,"potential bp",null,null,28]
[241.09746881502616,1427.251126,110179.0938,84151.29688,73540.78906,82669.96094,109300.2031,66678.75781,98494.86719,108521.1641,80068.75,108617.5703,90356.70313,99007.35156,0,0,0,101868.6719,94083.29688,93953.32813,96916.77344,95867.9375,98125.05469,null,0,"halogen (F) exchange (hydroxy)|C13 isotope #1",null,null,29]
[952.3937014592509,1425.933343,99052.54688,67292.875,54271.94922,70158.45313,104815.7266,34497.19141,108987.4609,103500.375,73671.40625,85241.78125,90535.48438,94494.52344,0,0,0,83786.53906,89919.875,83052.17188,99652.78906,101332.9766,95778.92188,null,0,"4-mer",null,null,30]
[500.17424445172435,1424.312208,98573.10938,85200.08594,68711.82031,82340.11719,103124.7656,58944.54688,98810.73438,99566.58594,74055.05469,92495.17969,93762.8125,91782.67969,0,0,0,93276.02344,86746,86784.88281,103933.6172,103929.6797,96002.53125,null,0,"potential bp|N15 isotope #2",null,null,31]
[738.2739085340299,1426.013333,89248.64063,71319.67188,59619.74219,68136.0625,83050.51563,51274.66797,103413.5859,86635.84375,58326.84375,80308.49219,79931.97656,79277.375,0,0,0,85490.77344,73628.03125,85137.35156,91380.96875,90318.375,81508.10156,null,0,"potential bp|N15 isotope #2",null,null,32]
[183.06611484174334,1420.90056,68279.71094,32700.58594,23573.83398,56702.88672,59122.97656,32025.30273,66880.32031,62931.78125,25590.24805,51637.66797,38292.28516,36756.00781,0,0,0,30763.89258,36788.5,47655.85938,68885.07031,91448.5,102653.4375,null,0,"fragment?",null,null,33]
[672.1839452781744,1425.889445,68160.35938,94187.00781,83263.54688,82141.58594,87585.5,75878.32031,90452.71875,83837.8125,77394.83594,96862.03125,80730.70313,65804.03906,0,0,0,77849.32031,79423.92969,80082.02344,74638.79688,86667.15625,77201.42188,null,0,"potential bp",null,null,34]
[495.17090575546115,1430.427233,76202.32031,78476.85938,77763.02344,71444.5625,80577.27344,64778.08203,68703.8125,74726.66406,77122.65625,89318.89063,89396.86719,83782.27344,0,0,0,84356.58594,71888.14063,69364.6875,59438.09766,81424.3125,96858.58594,null,0,"potential bp",null,null,35]
[716.2908436588632,1424.308343,69736.27344,65324.76172,45463.52344,54773.74609,96787.57813,32193.41602,79796.86719,74468.4375,46036.11328,69101.27344,62727.64453,62872.13672,0,0,0,63712.85156,65384.84375,76605.42188,74704.13281,74392.24219,64766.17578,null,0,"3-mer|N15 isotope #2",null,null,36]
[733.7716863692556,1429.967787,62662.1875,51167.78906,40153.52344,78508.92969,67994.07031,31504.95508,57599.44531,64787.91797,46067.87109,33131.26563,66038.15625,64972.05469,0,0,0,66759.42969,63156.01172,59278.42188,68476.99219,64730.89063,62363,null,0,"potential bp",null,null,37]
[614.2203143530938,1429.644999,64391.82422,62838.26563,46682.78516,56558.76172,66471.94531,45092.17188,70150.8125,68158.125,63893.78125,69751.08594,74969.11719,66443.4375,0,0,0,72860.9375,61579.5,68357.66406,68117.07813,67247.17188,66134.09375,null,0,"potential bp",null,null,38]
[614.2203604531765,1432.743883,64391.82422,53373.41406,55898.76172,56558.76172,66471.94531,45092.17188,70150.8125,60713.51563,63893.78125,69751.08594,74969.11719,66443.4375,0,0,0,72860.9375,61579.5,65084.27734,68117.07813,67247.17188,66134.09375,null,0,"potential bp",null,null,39]
[376.1214641057153,1434.067227,58337.13281,58926.07031,57032.50781,51426.35156,58092.82031,58661.96484,60855.36719,62928.05859,57368.25781,61088.73438,67257.71875,53722.98047,0,0,0,72949.82813,58061.76953,62221,63700.23438,62345.75781,59860.52344,null,0,"potential bp",null,null,40]
[759.2629834428465,1426.163357,56666.19922,47442.30859,39214.32031,47279.23828,62476.80859,37854.94141,68097.96094,68201.26563,47225.62891,52176.54297,54130.57031,54785.69141,0,0,0,55268.84375,50251.375,67362.90625,63419.11719,55536.00781,55904.52734,null,0,"potential bp|C13 isotope #1",null,null,41]
[222.0672576907652,1421.978339,32099.21094,45309.05859,37257.09766,28549.78906,68101.05469,47387.14844,32785.83984,56476.39844,36278.02344,30495.96875,46642.63281,52251.27344,0,0,0,27542.38086,28076.20703,29385.13672,35051.78125,32809.04297,34942.90625,null,0,"fragment?",null,null,42]
[975.3775926476487,1422.621107,11903.21094,53107.22656,42654.62891,39078.23828,55371,33937.9375,57478.65234,52052.43359,46724.89453,47012.67969,53118.71094,45183.52344,0,0,0,49220.46875,52222.84766,62271.60938,64507.78906,62016.33594,55405.84766,null,0,"potential bp|C13 isotope #1",null,null,43]
[953.396169806538,1422.918905,46334.02344,37363.14453,25183.16016,36757.02734,42665.25,13611.37402,64226.37891,51855.08594,30898.67773,32981.32031,47830.69922,38616.17969,0,0,0,39407.41797,38720.4375,42986.09375,52581.0625,48816.88281,47397.79688,null,0,"4-mer|C13 isotope #1",null,null,44]
[514.1561796022586,1423.995009,59172.0625,41244.5625,26405.04297,30291.85547,45737.25781,18951.85352,34033.67969,40991.01172,27097.25586,31506.45508,30386.14063,32788.86719,0,0,0,30259.98828,33041.71875,35522.16406,33819.05469,36911.25781,43812.30469,null,0,"potential bp",null,null,45]
[734.2701724238816,1425.93611,44229.89844,41166.53906,31884.96289,41022.35156,44462,22635.59766,36201.10547,48318.38281,40673.14844,46771.91016,46752.9375,46721.83594,0,0,0,44972.55469,52200.35156,39610.23828,49321.46094,58386.45313,46903.89453,null,0,"potential bp|C13 isotope #1",null,null,46]
[672.6848968242648,1434.307794,36736.00781,35240.64063,47061.79688,43090.35547,42110.84375,40164.82031,32923.58594,30845.54688,39051.05859,45186.12109,38876.42578,30094.4707,0,0,0,57042.62109,38895.94922,36761.19141,33760.58984,46545.26172,38266.78516,null,0,"potential bp",null,null,47]
[617.2288520774489,1425.229465,48301.33203,42341.35547,36144.68359,36085.91406,46791.58203,33324.98828,51247.94922,49685.46094,33800.875,54150.82031,41724.04297,43665.20703,0,0,0,49531.30859,45404.25781,44182.04688,56971.64844,55283.625,56602.95703,null,0,"potential bp",null,null,48]
[661.193069870675,1427.568319,45097.23438,38768.02734,33926.55469,39728.08984,52947.71484,33370.58594,45353.78125,43654.32031,43278.99609,48583.55469,40854.16016,46211.28906,0,0,0,49195.09766,44151.79688,47595.5,44497.74609,44431.44531,48474.02344,null,0,"potential bp",null,null,49]
[257.0726294420919,1437.278347,43515.73438,34948.4375,44573.95703,41528.58594,46258.125,43494.47266,45886,40347.28516,44171.58984,52202.18359,46270.32422,44549.22266,0,0,0,46508.87109,50374.63672,50526.16797,48861.93359,44775.42578,39772.94141,null,0,"potential bp",null,null,50]
[736.3248320710487,1422.142246,40260.85938,30962.25781,29726.8125,29806.19336,39364.41016,20818.08594,36188.51172,51967.03125,27442.20703,34045.49219,39745.89453,35426.51563,0,0,0,39067.33203,33812.75781,40320.84375,36761.125,42482.5,32175.71094,null,0,"potential bp",null,null,51]
[530.1170067962892,1429.108331,39473.30859,35476.52734,36794.07031,41074.70313,42010.98047,33666.78516,50713.37109,42945.06641,39474.67188,36068.83984,41029.37109,42960.82031,0,0,0,49944.00781,35563.92188,46255.20703,48801,42350.39844,36779.23047,null,0,"potential bp",null,null,52]
[781.2448057474045,1426.241123,44104.66797,45201.6875,35055.71484,37374.58984,43885.91797,30728.08984,42999.13672,43594.89063,39708.73047,44100.49219,41527.85938,40669.45313,0,0,0,44527.90234,39133.39453,39957.76953,47754.35156,48521.09766,50573,null,0,"potential bp|C13 isotope #1",null,null,53]
[628.2199486963556,1424.38168,38842.43359,34087.96484,24805.89063,28894.60352,44715.19531,24077.60156,38363.41797,39300.63281,28077.48242,34907.95703,34462.40234,34777.20703,0,0,0,47802.14063,41481.14844,26479.2832,37967.34766,37021.58984,34506.88281,null,0,"potential bp",null,null,54]
[531.1522891333044,1429.18556,39053.74609,41015.46484,34736.25391,36874.125,37256.99609,22201.50391,34734.33984,47355.76563,35924.03125,41590.01563,37448.17578,39568.76172,0,0,0,39216.16406,34753.25,36619.76563,46052.55469,43111.67188,35828.39844,null,0,"potential bp",null,null,55]
[614.7219321556579,1427.790012,46887.14453,28467.4668,27151.23438,25517.96484,37996.44531,24322.48242,32812.61328,33978.83203,36936.78125,29798.49023,31290.50977,39080.39844,0,0,0,32866.31641,31555.33203,44240.39453,42303.15234,31977.14258,29374.54883,null,0,"potential bp",null,null,56]
[495.67231583135356,1431.51555,33393.96875,31950.45117,34936.3125,34951.25,35509.64453,26508.5,46781.98047,39145.89063,29774.75,36951.5625,31118.32813,29974.59961,0,0,0,35430.77734,32943.08594,37837.26172,37697.89844,31107.75977,37877.78516,null,0,"potential bp",null,null,57]
[187.0356029384768,1436.508321,29771.88477,34302.25781,33517.1875,38898.45703,33512.21484,33485.96094,30729.04688,31732.39063,36402.54297,36650.20703,36781.91016,28943.31836,0,0,0,45979.08984,30491.1582,39756.41406,43569.69141,35151.66797,34311.65625,null,0,"fragment?",null,null,58]
[714.3416660030504,1423.456129,33126.53906,29529.21484,21100.88477,24038.78125,32198.44727,14146.50488,31262.53125,44181.64063,25897.74414,30688.74414,24047.38281,21278.19141,0,0,0,24945.01172,28479.12305,29364.29102,30253.10156,30280.05664,33217.88672,null,0,"potential bp",null,null,59]
[650.2019548042348,1426.786112,37596.875,27871.83203,21142.58008,21813.66797,34847.15625,19031.87891,35513.77734,35118.30859,23172.7207,42607.87891,31241.81445,32844.26172,0,0,0,33440.57031,33319.20313,37203.01563,32285.46484,38372.39453,36074.83203,null,0,"potential bp",null,null,60]
[487.1817552699979,1428.718899,32815.21875,35855.63672,31733.10156,30568.09961,36197.39844,31043.51953,40219.03125,33756.63672,34169.98047,39819.90625,39825.26563,37659.78516,0,0,0,29510.25195,34569.69922,36263.71094,40486.76172,41328.30469,40384.04688,null,0,"potential bp",null,null,61]
[421.1643851114069,1422.066115,33794.71094,16593.61133,13197.12695,24232.55859,37589.68359,15776.80273,31014.4707,27922.86328,13638.62012,22252.06836,25101.42188,19553.88672,0,0,0,15283.60938,21346.32617,23956.67188,34650.53906,38118.19531,40567.34766,null,0,"potential bp",null,null,62]
[509.1700298266232,1424.540005,25726.82031,14703.55859,13397.56934,14755.94141,20262.18164,16493.75,39449.50781,21392.125,16491.19727,22579.61523,21377.79297,21803.25977,0,0,0,22956.10547,18521.91406,18067.50195,16999.51758,25507.94727,23586.47266,null,0,"potential bp",null,null,63]
[606.2316966208062,1428.870551,32171.32227,29484.30859,26663.64258,23387.5918,36868.42188,20787.88477,34940.26172,39412.80469,27813.84375,30780.06445,23814.71875,28221.99414,0,0,0,26322.74609,31256.36719,30053.82031,32791.49219,29529.43164,34880.5625,null,0,"potential bp",null,null,64]
[833.3459739073479,1424.39055,39146.35156,25128.57422,14945.63672,18269.21875,32580.36523,12174.58203,28559.30273,31055.57031,23023.86328,28327.14258,26672.51367,26128.9707,0,0,0,29184.7832,22379.98633,26589.38477,34305.97656,36920.10156,30709.01172,null,0,"potential bp",null,null,65]
[639.2106523757083,1425.851128,30265.83984,30115.76758,25349.44531,18994.58789,38222.67969,14842.84766,30412.95508,35318.02734,26963.74609,26428.81836,26990.91211,25696.13867,0,0,0,25617.16992,32057.85352,26893.58789,27902.06445,27945.39258,26453.50586,null,0,"potential bp",null,null,66]
[249.08281110882433,1436.174988,29966.5,33173.49609,30705.04297,30762.03516,28720.27539,22759.13281,37770.71094,29550.8125,25332.48438,30664.19922,27604.56641,32879.30859,0,0,0,31093.07031,27176.11914,35306.6875,32627.03516,30159.99219,30779.37109,null,0,"potential bp",null,null,67]
[976.3728609857623,1422.376119,29945.70117,26120.9375,24212.63867,25485.32813,36749.60547,16032.38281,28696.62695,29142.05078,27556.07227,30794.12305,27530.38672,30027.29688,0,0,0,27598.20703,30949.6543,27015.23242,33219.08594,35508.86328,31600.95313,null,0,"potential bp|C13 isotope #2",null,null,68]
[276.0456098031719,1435.193332,29860.4082,35854.71094,29788.33594,29316.71094,33377.24609,28519.82227,29430.23242,34274.40625,28806.27734,30932.26953,30372.01563,30767.04297,0,0,0,28332.73633,32109.32813,34690.60156,30357.7832,34116.21484,33448.22266,null,0,"potential bp",null,null,69]
[725.2817476319291,1430.813334,27158.68164,30878.74805,22151.55859,23686.09375,31944.44336,14160.6709,21601.8457,28869.74219,22407.61328,27945.99414,29435.7832,30071.46094,0,0,0,30834.28906,24670.66602,23557.66406,26910.8457,25581.83789,35496.48047,null,0,"potential bp",null,null,70]
[277.05809888217266,1422.606113,35279.29688,28685.55273,22289.97461,21894.52734,26454.84375,18574.20703,25321.62695,27856.12305,22226.13867,24581.88867,21131.97266,25299.6582,0,0,0,22072.08789,24562.03906,24701.55859,24971.74023,28328.48633,25997.14453,null,0,"2M+K|C13 isotope #1",null,null,71]
[747.2693921673058,1422.921658,34191.60547,23473.08984,21687.39648,27449.93164,28308.7793,19511.77148,27748.89063,26549.11719,22095.36133,28672.87305,23989.20898,24932.91797,0,0,0,28645.44336,30377.33594,28070.27148,28763.13086,31547.75586,28168.07813,null,0,"potential bp",null,null,72]
[498.1471299128276,1425.236694,29898.36719,25678.53906,22597.80078,25683.49219,30279.21484,16237.91211,26809.07617,29290.96875,18401.07031,31513.83984,26267.75586,28712.72656,0,0,0,27226.92188,24643.70117,24010.94141,29725.49023,34173.47656,30394.51563,null,0,"potential bp",null,null,73]
[617.7303036245692,1427.012783,23180.75977,30568.65039,20161.14258,26622.12109,32497.64648,13392.50293,33793.69531,33073.55078,27424.47461,19033.02734,25089.14453,26454.17969,0,0,0,24218.53906,23389.98047,20811.74609,23624.46875,25409.81445,27017.51758,null,0,"potential bp",null,null,74]
[241.1058850145881,1424.698886,21907.93164,22452.20313,16419.33984,21252.80664,23582.18359,16377.35352,21784.71484,22403.42383,24069.0293,21501.00391,20230.30273,24972.5332,0,0,0,23807.34961,25335.55664,31219.16406,27175.6582,26291.57031,22841.91797,null,0,"potential bp",null,null,75]
[460.1671005402498,1422.528341,19476.49414,19676.64648,15398.73242,16577.05273,20638.22852,14670.24316,18671.32422,31119.05273,19693.23633,15363.22363,15223.2793,24071.48438,0,0,0,11412.88867,12817.74805,11958.75684,14220.2168,18494.80078,14508.73828,null,0,"potential bp",null,null,76]
[673.1836579774792,1422.995558,15758.06152,26286.49414,24358.75781,26011.54297,30419.625,26510.6582,20284.77148,26606.70703,28770.53125,26060.2168,21202.00977,25178.76367,0,0,0,30496.36719,25383.85547,22553.54883,18966.23242,22322.82422,25195.76758,null,0,"potential bp|C13 isotope #1",null,null,77]
[661.6942967709979,1428.946669,25067.82031,22403.30273,21377.63867,25905.78711,23402.0625,13269.01758,22703.62891,27306.18359,24247.33594,24159.3418,25828.66602,23264.01758,0,0,0,21091.79883,27240.73438,30043.57813,23895.04688,29797.52148,30434.98828,null,0,"potential bp",null,null,78]
[768.2153041346751,1427.797241,23301.32227,21645.00195,17048.75586,22037.99414,26586.98438,13725.87891,26077.6543,30148.4082,22220.71484,26763.85352,22701.75977,25945.23047,0,0,0,28334.35156,20876.99609,27460.84961,30183.04102,27541.20703,24432.03906,null,0,"potential bp",null,null,79]
[760.2560443997914,1426.792236,24666.5332,21102.18945,15863.27637,19050.56445,24068.78711,18333.9707,29455.48047,24055.41211,21497.70703,22191.86523,21707.47266,23693.36328,0,0,0,25927.37109,13716.38477,19749.96875,26243.14258,22071.89063,28817.52344,null,0,"potential bp|N15 isotope #2",null,null,80]
[769.2509187479741,1426.473341,18195.44727,16775.44336,13381.12305,15849.81055,28560.56641,18384.04688,21053.67188,19650.62891,13680.89844,19531.98633,17996.47852,16174.62402,0,0,0,19382.80078,17114.12305,17058.87305,23527.07813,21893.31445,23883.50781,null,0,"potential bp",null,null,81]
[433.2099354086515,1422.757792,23909.51367,19897.42773,18606.66016,19248.14844,24390.11133,12892.68164,27838.15625,23870.51953,19363.94531,23383.4707,22651.7832,24452.72461,0,0,0,24920.43164,20701.63477,23117.44531,26881.00391,23394.52148,22512.05078,null,0,"potential bp",null,null,82]
[500.15440054441586,1431.27946,22791.25586,19325.98828,17801.66992,20531.55469,21772.45313,14728.40918,20427.35352,22912.39258,19368.81641,20538.81641,24565.42383,26578.74219,0,0,0,23872.26563,20316.62695,23403.11328,27334.83398,26703.07617,25136.38281,null,0,"potential bp|C13 isotope #2",null,null,83]
[639.7126487245338,1423.525018,15585.89844,10100.48438,14161.93945,9475.90918,25974.57813,7538.211426,13640.83496,19490.43945,13168.51953,15232.23047,21594.0625,17833.23438,0,0,0,15504.04688,13246.26563,23073.16016,17891.69922,13998.33789,17017.24023,null,0,"potential bp",null,null,84]
[278.05286376251075,1422.531657,25424.27344,20120.82813,15369.5791,18840.50977,22183.14453,14520.44434,21535.97266,21898.09961,16690.03516,17795.94531,19038.26172,15878.1582,0,0,0,15587.8291,18123.76953,16160.05566,21106.86328,17527.53516,24107.08789,null,0,"2M+K|S34 isotope #1",null,null,85]
[501.1785850235922,1423.147217,18690.01563,17222.75977,14875.69434,14076.23535,20569.81836,10560.47949,24296.36719,17854.17578,18575.17188,18404.57031,18164.10156,14029.29785,0,0,0,20406.10938,22066.35938,18010.67969,23544.85547,18592.54492,16930.47461,null,0,"potential bp",null,null,86]
[263.07880715469037,1424.389445,19298.19922,18015.50781,15447.08496,16196.22754,19912.52148,14617.39941,19075.79297,22782.64844,14233.41602,18979.77344,16378.63379,18268.90625,0,0,0,17672.25977,16165.69043,19194.58984,19167.74023,23313.45703,17931.38477,null,0,"potential bp",null,null,87]
[376.6230719153614,1427.716098,20792.12305,14860.65918,14841.8457,21064.5293,18919.7793,17561.84961,17668.02344,19784.08789,16921.7207,19597.07227,19404.48242,17018.20313,0,0,0,16171.95801,19703.83203,17712.95703,17871.58789,17864.24414,22332.37305,null,0,"potential bp",null,null,88]
[131.54708849443665,1421.050578,11239.94238,12621.82617,10232.98145,12169.61621,15714.82813,16486.21875,13165.56055,13616.24805,9633.272461,12317.62012,12291.58105,13948.52539,0,0,0,8997.357422,12714.5498,9384.72168,9583.042969,13619.05957,20949.43555,null,0,"fragment?",null,null,89]
[80.96833031345184,1425.240573,18909.67188,16679.0293,11483.5332,14485.22461,19594.35547,8909.561523,20480.41211,18973.45898,13791.69531,18226.89063,16462.01367,18388.05664,0,0,0,17534.96875,17181.96289,17651.19922,17819.15625,19522.33203,17284.28125,null,0,"fragment?",null,null,90]
[480.1987057928029,1426.635552,16517.61719,14644.91309,10474.1543,14002.44531,16696.35156,6955.593262,19537.44141,17716.63477,11967.77246,17774.0918,15390.56738,19128.97461,0,0,0,15591.40625,15024.62109,12438.40137,15965.16895,17056.03906,14632.29395,null,0,"potential bp|C13 isotope #1",null,null,91]
[142.20022823601525,1422.223341,7888.263184,5826.230469,5218.44873,6212.995605,7970.791016,3956.606934,8033.079102,7449.179688,5425.82373,6540.62793,5998.844727,6911.547852,0,0,0,6879.001953,6582.757324,7099.232422,7647.369629,8125.160156,7096.03125,null,0,"fragment?",null,null,92]
[78.01395052853687,501.1147491,0,19158.0293,{"v":16600000,"d":"1.66E+07"},{"v":10800000,"d":"1.08E+07"},{"v":19000000,"d":"1.90E+07"},{"v":23600000,"d":"2.36E+07"},{"v":14000000,"d":"1.40E+07"},{"v":19500000,"d":"1.95E+07"},{"v":31600000,"d":"3.16E+07"},{"v":10800000,"d":"1.08E+07"},{"v":12200000,"d":"1.22E+07"},{"v":32900000,"d":"3.29E+07"},66812.21875,25887.01758,15080.18457,{"v":12300000,"d":"1.23E+07"},{"v":12600000,"d":"1.26E+07"},{"v":13900000,"d":"1.39E+07"},{"v":17300000,"d":"1.73E+07"},{"v":16000000,"d":"1.60E+07"},{"v":17900000,"d":"1.79E+07"},"CONTAMINANTDB_0009",1,"bp",null,1,93]
[80.0096583091146,498.5229986,3667.387207,920.0879517,849317.5,534316,916356.125,1140183.25,680051.3125,960206.1875,1553962.5,515696.6875,592156.875,1687362.125,1775.309204,959.7897339,544.9406128,595319.875,641075.0625,680942.625,831521.5,791821,909875.8125,null,1,"halogen (F) exchange (hydroxy)",null,null,94]
[119.04066361905701,501.0804202,2868.738281,0,451005.9688,324663.625,447585.0625,549038.3125,370758.0625,471245.4375,689434.1875,339077.5313,353496.4688,691600.625,1014.511108,523.4855347,0,360813.2188,372832.875,390566.2813,448688.4688,380745.875,421124.125,"CONTAMINANTDB_0027",1,"2M+ACN+H",null,null,95]
[79.01713824347327,501.3755478,2281.532471,0,355579.1875,233105.5,402909.9063,515187.2188,296173.8125,402523.3438,685455.6875,229225.3438,259222.9063,689505.1875,988.3724976,442.0551147,402.3617859,248793.0625,258370.4688,290708.7813,364389.0938,340873.5625,376600.3438,null,1,"bp|C13 isotope #1",null,null,96]
[156.02808181595483,499.2360014,0,0,166487.6719,75561.78906,185337.9219,256451.7813,123795.9609,183613.7813,455556.9063,81380.86719,91903.98438,444911.5625,0,0,339.7709351,93068.55469,101781.6875,110421.4688,160645.0156,136615.4844,156498.6563,"CONTAMINANTDB_0048",1,"DMSO",null,null,97]
[127.50660059425985,499.0176868,0,0,175965.2031,106101.7109,150447.3281,203811.5313,132681.5938,151807.7344,202080.4375,102075.3281,110639.6797,194065.2813,0,0,0,136963.6719,163334.9375,192712.6875,183207.8438,214848.6719,172017.9688,null,1,"potential bp",null,null,98]
[218.96544142063465,493.3552372,0,0,40801.82031,28592.22266,40213.21094,40789.47656,29640.62305,29931.54297,41299.80078,27994.75977,25759.41602,56636.9375,1252.113159,0,0,32408.6543,57105.76172,38268.07813,36855.80078,49973.71484,30875.48828,null,1,"potential bp",null,null,99]
[258.0855126477422,502.5792106,0,7211.734863,25139.4043,0,9775.771484,23183.43555,0,7888.159668,36383.9375,0,8082.537598,31687.08008,0,0,0,4513.949219,5821.186523,7411.750977,8078.727539,10441.62695,8776.392578,null,1,"potential bp",null,null,100]
[158.0238220361861,501.7643719,0,0,10210.18066,6793.757324,13065.80664,19141.61523,8605.661133,12418.79688,33829.80078,8718.175781,8237.553711,31077.76367,0,0,0,6953.181152,9130.800781,8918.25293,11476.28809,11042.35742,11080.25195,null,1,"DMSO|S34 isotope #1",null,null,101]
[121.03640867032875,502.7288742,0,0,17475.20313,13679.71094,18105.25586,22782.26563,16004.83984,19145.83594,26218.12109,14305.30859,12441.91895,28108.25781,0,0,0,13745.85449,15209.38184,16336.41113,15806.91113,16108.45898,18878.48438,null,1,"2M+ACN+H|S34 isotope #1",null,null,102]
[120.04397024893315,501.2525616,0,0,14128.01465,10845.00977,16298.71484,18129.23047,13654.08594,12513.05078,23262.15039,11745.67578,11854.72559,23091.73438,0,0,0,11009.32031,11461.76367,12173.47168,16289.60156,11051.72656,11902.47754,null,1,"2M+ACN+H|C13 isotope #1",null,null,103]
[106.99327729128265,497.5177479,0,0,18499.91406,11037.99609,17892.64258,18281.48242,11316.56152,13396.78223,22933.78906,10185.07715,9889.62793,21254.31055,0,0,0,12213.06348,13327.17578,14468.80371,16476.91992,20533.82031,17987.68555,null,1,"potential bp",null,null,104]
[146.00031656885457,501.1731853,0,0,12518.21777,8342.448242,12716.45703,16231.92871,9136.682617,13355.00781,22364.99609,6653.691406,8949.294922,17171.82031,0,0,0,9324.186523,10286.02637,11729.97168,12756.67676,13709.24707,10583.46289,null,1,"potential bp",null,null,105]
[79.019855504795,503.7980614,0,0,11073.9707,8044.337402,12518.96387,12624.90527,9500.125977,9732.037109,19904.79297,7250.134277,8589.824219,14661.05762,0,0,0,7749.994629,10200.89551,8626.797852,9826.306641,8852.277344,9277.839844,null,1,"potential bp",null,null,106]
[128.008294545996,495.84231,0,0,12283.98438,10630.15039,13358.50195,15574.05469,13535.10254,12046.50098,14990.76758,7486.978027,10653.54102,14071.6709,0,0,0,11428.875,12112.30078,13170.65527,19461.21094,17133.6582,11252.63379,null,1,"potential bp",null,null,107]
[138.01416995570287,497.6880627,0,0,9522.21875,10248.80371,8637.472656,15011.90918,9554.775391,7660.374023,17096.2168,8345.392578,9198.694336,12743.77734,0,0,0,8380.521484,8773.956055,11699.8584,10843.7207,10115.01172,11491.49512,null,1,"potential bp",null,null,108]
[119.52042587277299,498.8801162,0,0,15012.85938,10649.88672,10846.85449,12809.64551,9367.536133,10757.74414,10807.69434,8894.175781,13140.36328,12775.75,658.3590088,0,0,9501.12793,11044.78906,8386.37207,12880.76953,11569.3877,16276.43945,null,1,"potential bp",null,null,109]
[157.03142528081986,499.9876881,0,0,6379.178223,3762.451416,5712.842285,7925.07373,4239.469238,6042.274902,14575.11719,5592.543945,3243.577881,14559.49316,0,0,0,3944.980469,3871.075195,3151.257324,5508.099121,6022.898438,5948.325684,null,1,"DMSO|C13 isotope #1",null,null,110]
[101.02662700008452,2250.051421,{"v":27600000,"d":"2.76E+07"},{"v":27500000,"d":"2.75E+07"},{"v":26700000,"d":"2.67E+07"},{"v":28700000,"d":"2.87E+07"},{"v":27000000,"d":"2.70E+07"},{"v":28700000,"d":"2.87E+07"},{"v":27300000,"d":"2.73E+07"},{"v":28300000,"d":"2.83E+07"},{"v":26400000,"d":"2.64E+07"},{"v":28900000,"d":"2.89E+07"},{"v":28500000,"d":"2.85E+07"},{"v":28100000,"d":"2.81E+07"},{"v":32900000,"d":"3.29E+07"},{"v":29400000,"d":"2.94E+07"},{"v":28800000,"d":"2.88E+07"},{"v":29700000,"d":"2.97E+07"},{"v":27400000,"d":"2.74E+07"},{"v":26800000,"d":"2.68E+07"},{"v":29800000,"d":"2.98E+07"},{"v":29100000,"d":"2.91E+07"},{"v":27700000,"d":"2.77E+07"},null,2,"bp",null,2,111]
[166.00567729199645,2248.709984,9903770,9681773,9473986,{"v":10100000,"d":"1.01E+07"},9290084,9885034,9473965,9727885,9098828,{"v":10000000,"d":"1.00E+07"},{"v":10000000,"d":"1.00E+07"},9706825,{"v":11400000,"d":"1.14E+07"},{"v":10200000,"d":"1.02E+07"},9831015,{"v":10500000,"d":"1.05E+07"},9671069,9183644,{"v":10200000,"d":"1.02E+07"},{"v":10100000,"d":"1.01E+07"},9609628,null,2,"potential bp",null,null,112]
[121.53994653378854,2251.608584,7867603,7952888.5,7681517.5,8036027,7544568.5,8028150.5,8114249,7944731,7792701,8298063.5,8491348,7918793,8969454,8002737.5,8365241.5,8307056,7846520,7734387,8208167.5,8137301.5,8081235,null,2,"potential bp",null,null,113]
[80.51323921765213,2249.698103,5066836,5103909,5137939.5,5472267,4976970.5,5139261.5,4952751.5,4973754,4959844.5,5213191.5,5090227,5057446,6074207.5,5840284,5197789,5371802.5,5067537.5,5018054.5,5640538,5436226.5,5191891.5,null,2,"fragment?",null,null,114]
[124.9790236122901,2251.954264,2826557.75,2761588,2749369,2953844.25,2604446,2801959.75,2677165,2709409.5,2582116.25,2866400.75,2744039.5,2770408.75,3189742.75,3134776.25,2803838.25,2885245.25,2711694.5,2611805.5,2973231,2880097.25,2811426,null,2,"potential bp",null,null,115]
[101.52809827675462,2252.310942,2461790.75,2453204.5,2434446,2452227.25,2363376.75,2545540.5,2481253,2464680.25,2408484,2550233.25,2462148.75,2438580.5,2802411.75,2583754.75,2450685,2584391,2459478.5,2337142.25,2614420.5,2550256,2455899,null,2,"bp|C13 isotope #1",null,null,116]
[122.04152929547924,2252.657622,866464.4375,873815.0625,848045.0625,884373.125,900403.1875,862144.5,839070.8125,882038.9375,946291,863934.9375,906808.0625,849949.5625,967110.8125,887848.0625,905248.625,921675.875,896154.8125,831684.1875,886352.875,913100.6875,863658.4375,null,2,"potential bp",null,null,117]
[254.93698463419253,2248.711426,606530.3125,575522.875,644718.125,636011.25,572828.875,656754.375,564569.4375,607266.0625,551802.125,643239.25,617431.75,620359.75,809693.1875,677133.125,587748.5625,708019.5625,610372.125,583110.3125,676123.125,681169.3125,587531.375,null,2,"potential bp",null,null,118]
[103.02283550174484,2250.480039,663433.6875,604718.4375,638901,673150.9375,629801.375,655466.3125,590189.25,633014.625,615627.9375,678620.6875,671672.5625,618947.75,715176.625,670098.875,668963.375,656092,623592.125,587737.25,711315.375,697503.25,672476.5,null,2,"bp|S34 isotope #1",null,null,119]
[207.03219445154306,2253.93664,631198.9375,656215.875,630299.1875,662367.6875,559943.6875,623264.125,583935.25,616941.0625,605257.125,623774.375,650773.5625,648832.8125,700092.0625,622825.0625,657104.6875,616838.8125,626932.25,630202.5625,669874.75,664799.5625,629222,null,2,"potential bp",null,null,120]
[167.0088938000555,2252.180501,419097.2188,428332.5625,436782.3125,429985.625,416698.2813,431626.4063,410066.0625,421590.0313,400725.9688,439005.75,447503.3438,447680.6563,493332.375,477828.0625,394828.2188,441020.5625,457034.9375,415276.0625,451974.1563,443794.5938,436033.4063,null,2,"potential bp|C13 isotope #1",null,null,121]
[295.96361654042016,2253.23334,297690.25,321880.5625,317708.5938,348923.375,269935.6875,335349.5625,314344.4063,333862.2188,299478.625,359228.2188,364496,349615.0938,413773.625,333111.0625,332341.7188,308138.375,324104.25,313004.1563,350849.3125,336035.25,322592.5,null,2,"potential bp",null,null,122]
[101.52509497509742,2253.373814,327430.0625,327489.6563,337488.875,336243.0625,321271.2813,341003.875,317242.2813,338340.8438,322868.8125,360802.9688,291335.7813,329927.0313,370739.5313,346707.7188,328192.75,341204.125,354804.625,336426.5,350487.0625,339242.1563,343023,null,2,"potential bp",null,null,123]
[145.4923037547824,2258.808582,242960.8281,256115.1875,275219.8125,305211.3438,317555.125,282449.1875,253092.5625,249186.6563,252051.25,295964.8438,275590.5313,272554.6875,340770.0625,305654.625,288901.625,318419.1563,274688.0938,259320.9531,268079.6875,267377.5625,280386.7188,null,2,"potential bp",null,null,124]
[81.01494439664289,2257.410505,282471.9375,281169.75,299349.5938,319606.1563,285951.2813,281061.1875,269890.9688,266308.3438,281354.5625,271212.3438,283477.5625,284215.4063,322699.0938,318737.5938,278915.7188,276525.4688,292398.6563,270398.4063,304425.0938,305222.2813,277252.625,null,2,"fragment?",null,null,125]
[83.95241866016192,2254.634742,236309.2813,239543.5156,255179.9219,241046.6719,243259.8906,247414.9688,240641.4063,233406.8281,239632.0781,254649.3594,253363.6875,242508.0625,256001.2969,267275.6563,250453.2656,240728.2031,241110.8906,241682.5938,259439.9844,261715.0625,260974.25,null,2,"fragment?",null,null,126]
[110.03188185953437,2254.790957,160885.6719,160541.2656,159360.9063,178264.8594,159984.1875,143663.7344,149686.125,149261.8594,155222.8438,190541.2344,154939.9531,152812.5469,192624.3438,170315.1406,153773.7813,193897.1563,160406.9688,146064.25,161385.1094,156392.5469,158159.8594,null,2,"potential bp",null,null,127]
[123.53630437077712,2252.389532,164826.0156,148214.2656,158820.1406,162884.6563,164382.2813,165978.4844,157135.4375,155234.2344,144203.2969,165212.5313,154900.1406,169651.25,172178.9844,167788.4219,167291.5625,187038.2813,179060.5313,142580.1094,174712.0156,162778.1719,166438.75,null,2,"potential bp|S34 isotope #1",null,null,128]
[102.02432675060145,2254.710007,156658.4688,164646.125,171490.4375,177174.8594,158986.25,171093.7031,176274.5781,154546.0156,148522.7656,183025.875,170853.7969,177205.6094,176550.4063,173707.8594,159261.9375,173037.3438,168069.5625,156168.8906,170575.1094,176334.375,170652.7656,null,2,"potential bp",null,null,129]
[102.02432445060019,2255.982399,146848.8906,164646.125,171490.4375,177174.8594,158986.25,171093.7031,176274.5781,154546.0156,148522.7656,183025.875,170853.7969,177205.6094,176550.4063,173707.8594,159261.9375,173037.3438,168069.5625,156168.8906,170575.1094,176334.375,170652.7656,null,2,"potential bp",null,null,130]
[169.99834368366274,2251.249058,138564.375,132805.8594,140363.3125,137436.2656,136570.4375,146489.1719,129818.2578,153109.9531,134001.2969,148965.7344,146258.7813,137382.9688,172281.4375,150896.1563,146994.5313,158849.6719,140171.0313,140888.4844,168703.3438,138161.3438,146644.3438,null,2,"potential bp",null,null,131]
[69.00537924314052,2256.605713,124728.9375,127106.3047,118394.1719,118165.8438,112421.8359,134000.1875,127934.7969,129103.8281,128294.9766,111686.4766,127423.5547,116725.4375,129636.25,144456.125,118456.2188,110135.7734,126481.2422,118201.8594,118127.5313,127664.1328,134132.3281,null,2,"fragment?",null,null,132]
[125.98231052383065,2255.98141,56336,54680.90234,61239.02734,63252.86328,75228.94531,63303.83984,61024.99609,54823.66406,55256.63672,59963.32422,58275.64063,62289.77734,68329.4375,61198.90625,60368.08594,60300.13281,64164.05469,55280.21875,64456.06641,66545.42188,61487.25391,null,2,"potential bp|C13 isotope #1",null,null,133]
[78.01061252693357,2255.695731,32221.5,26678.58203,29494.02539,29073.32422,26248.16797,32308.86914,29033.06445,14084.5957,30908.04102,29227.05273,36211.60156,26321.82813,33054.23828,31710.78711,39604.43359,34328.89063,25919.08203,31690.54492,30962.5332,27793.0918,30979.4707,null,2,"fragment?",null,null,134]
[85.26378990535149,2249.417608,9967.730469,10130.34082,9987.056641,9907.399414,9859.802734,10456.38379,10169.60059,10213.59375,9482.979492,10737.20117,9579.200195,9781.547852,10520.31055,11300.66895,10432.28906,10700.50098,9662.825195,10711.99902,10516.12695,11260.27734,10844.01465,null,2,"fragment?",null,null,135]
[146.06920499778195,1138.017782,{"v":22700000,"d":"2.27E+07"},{"v":19200000,"d":"1.92E+07"},9621104,{"v":16500000,"d":"1.65E+07"},{"v":20800000,"d":"2.08E+07"},7833537,{"v":24000000,"d":"2.40E+07"},{"v":21300000,"d":"2.13E+07"},{"v":11400000,"d":"1.14E+07"},{"v":18100000,"d":"1.81E+07"},{"v":16300000,"d":"1.63E+07"},{"v":13300000,"d":"1.33E+07"},0,0,0,{"v":17500000,"d":"1.75E+07"},{"v":19700000,"d":"1.97E+07"},{"v":20500000,"d":"2.05E+07"},{"v":21100000,"d":"2.11E+07"},{"v":19400000,"d":"1.94E+07"},{"v":19000000,"d":"1.90E+07"},"CONTAMINANTDB_0041",3,"bp",null,1,136]
[129.04272506208608,1137.530002,5345250,4656737,2302282.25,3976526.25,4978020.5,1906301.875,5464384.5,4896956,2598737.25,4318239,4013028.25,3275687.5,0,0,0,3894404.5,4505778,4652213.5,5082369,4738214,4663744,null,3,"minus nh3",null,null,137]
[147.0723612162602,1138.175557,1278653.25,1082695.75,533121.8125,942005.375,1178619.125,440082.4688,1368015.25,1160399.25,601073.5625,1051855.25,900462.8125,747406.5,0,0,0,978555.6875,1101299.5,1143257.75,1189608.875,1096188.375,1067258,null,3,"bp|C13 isotope #1",null,null,138]
[168.0511208139602,1139.05684,576843.75,595417.4375,456369.6875,549014.9375,599164.0625,431038.8125,655356.3125,586505.9375,472119.4375,598874.1875,560488.3125,446998.2188,744.1353149,0,0,578633.625,552174.4375,622681.625,661935.5,660645.375,644886.375,null,3,"2M+Na",null,null,139]
[83.03708960341031,1139.892863,405419.5625,350262.4063,179284.875,297127.25,372548.6563,167620.7188,413076.3438,365260.9688,198561.5938,302006.7813,300974.2188,242456.1719,2865.556396,8231.913086,6613.073242,271914.5938,322626.9688,357949.4375,369696.3125,354597.1875,356447.2188,null,3,"fragment?",null,null,140]
[170.0690973039514,1138.173896,300543.7813,255667.4219,129336.5938,237778.8906,280837.5938,97845.375,312554.0313,284349.4375,149472.0156,232518.4375,248470.8125,193421.5,0,0,0,219551.8438,268618.625,280867.7813,285181.9063,303671.8125,297605.0938,null,3,"potential bp",null,null,141]
[100.06371106911806,1135.912388,285228.5938,239665.625,132226.4219,208180.1406,269807.8125,110249.0078,282326.0938,250805.2969,153904.875,210680.5625,220674.4688,172801.8281,25963.59766,28296.86328,23357.27148,214883.7969,239119,254229.875,272499.125,253652.0781,251992.2188,null,3,"formic acid",null,null,142]
[130.04597745872593,1138.332228,263683.6875,206401.5313,110917.5625,196689.1406,272865.5625,91846.00781,266955.5,239056.875,129537.9453,211713.6719,207577.4844,153701.3906,0,0,0,184490.2031,210736.375,223157.5156,259814.6875,231489.0313,235933.1719,null,3,"minus nh3|C13 isotope #1",null,null,143]
[148.0731024285408,1138.330004,123572.7109,94617.82031,48394.37891,75106.54688,107987.4297,37816.30859,104550.1641,102075.5313,51530.85938,91391.77344,77749.79688,57875.83594,0,0,0,85046.52344,97444.625,97602.97656,96585.40625,94442.5,99266.21875,null,3,"bp|O18 isotope #1",null,null,144]
[292.13825091814755,1138.580553,60186.46484,49650.71094,16676.2832,44965.25,57802.73047,14023.36035,72866.9375,59569.28516,25679.71484,43327.24219,40688.90234,29699.27148,0,0,0,39988.75781,47504.45313,54228.46875,53791.19922,50353.09766,39233.21875,null,3,"2-mer",null,null,145]
[259.1280239485489,1132.438334,47817.48828,50332.09375,28183.29883,66896.27344,34578.49609,22251.3125,38310.68359,36058.54688,31538.79688,58612.63672,45460.94141,22235.54688,0,0,0,49666.67578,45297.92188,40877.96094,32678.45313,37388.96484,30272.29688,null,3,"potential bp",null,null,146]
[133.03461271447264,1141.802219,56994.73047,51419.05469,48571.59766,57038.09375,55867.95703,47331.30078,62197.96484,51879.44141,51634.21094,56109.31641,54426.17578,52487.10547,0,0,0,61023.34766,61242.78516,56761.71875,65951.00781,60432.84375,63765.625,null,3,"minus nh3|S34 isotope #2",null,null,147]
[476.154703999944,1139.054999,61730.16797,49334.21094,20725.83789,52995.82031,56937.16797,15366.35352,59524.09766,49257.00781,25565.60938,52507.70703,40333.39844,28553.51367,0,0,0,45808.46875,50475.30469,57891.82031,53620.79297,56030.32813,50144.61719,null,3,"potential bp",null,null,148]
[150.04038282370772,1137.859999,28993.11523,29183.83398,24782.95508,28613.68945,32120.48438,21998.81641,28000.76758,27763.80859,15901.36914,28760.22266,28964.74805,21561.94727,0,0,0,28627.15234,29397.49023,26664.11914,30285.76563,35914.80469,32683.73633,null,3,"potential bp",null,null,149]
[150.04036932370232,1139.472778,28993.11523,29183.83398,24782.95508,28613.68945,32120.48438,21998.81641,27237.20508,27763.80859,26368.26367,28164.45703,25335.43945,21561.94727,0,0,0,28627.15234,24836.88086,25822.93164,30285.76563,35914.80469,31575.6543,null,3,"potential bp",null,null,150]
[151.02442241375115,1138.800544,26881.83984,29083.27148,21111.42773,29945.38867,28302.79102,20978.83398,35427.12891,24152.89648,22719.17188,29349.59766,25191.52734,22038.81641,0,0,0,27140.03711,28485.14648,27834.22656,31083.44727,28907.93945,28805.61523,null,3,"salt (Na<>NH4)",null,null,151]
[448.13011128954014,1141.561117,34217.73047,29224.44336,13938.79883,26761.54688,35370.44531,8210.268555,33079.92969,33382.70703,15811.05371,27954.67383,28799.81836,21515.51563,0,0,0,29398.45117,29173.26172,32224.61328,28712.5332,30746.33984,26231.57813,null,3,"potential bp",null,null,152]
[330.08519707002125,1138.653883,34567.37891,30041.67969,15783.75977,31947.49414,29930.91406,15759.69141,29627.63867,34867.91797,17732.17578,32164.75977,31747.40039,20214.58008,0,0,0,30127.69531,33800.40625,30535.00977,33033.46875,32759.64648,26611.3125,null,3,"potential bp",null,null,153]
[302.06058908849656,1144.321676,27667.41016,21231.11719,22231.60938,22168.02344,25046.54883,20325.30859,28736.79297,26522.73828,21481.07813,23885.14258,25444.5293,27384.79297,0,0,0,21172.74609,25221.75586,23547.78125,29390.41211,26911.06445,31145.6582,null,3,"potential bp",null,null,154]
[151.0244223137511,1136.708313,26881.83984,29083.27148,17411.91406,28157.91406,28302.79102,20978.83398,23197.23633,28812.91602,22719.17188,29349.59766,25191.52734,22038.81641,0,0,0,26352.55273,27185.91406,27834.22656,31083.44727,28907.93945,28805.61523,null,3,"salt (Na<>NH4)",null,null,155]
[346.05758590743267,1138.980557,18310.0957,15454.3291,8833.850586,18384.79492,21146.70117,7349.039063,27753.16797,21610.42969,11874.84375,19159.87695,17953.20313,11002.98828,0,0,0,22954.05469,12748.83984,19698.25781,21687.68164,16948.4668,17288.13672,null,3,"potential bp",null,null,156]
[169.0543384102043,1137.772224,23020.89258,25095.05273,18593.57227,21947.75,22119.72461,16318.8623,24875.44922,21648.91797,17062.04883,22333.2207,23169.33008,17295.15625,0,0,0,21298.20117,24492.20117,23911.52734,27208.88281,25437.38672,25752.43555,null,3,"2M+Na|C13 isotope #1",null,null,157]
[228.11098321474844,1139.791117,19200.97461,16794.20703,12754.33008,13789.12109,23970.23242,11257.2334,20463.05078,22106.14648,16693.67773,18241.03516,18194.26367,25333.42578,0,0,0,16820.70898,19802.56055,19578.38867,23156.82422,23135.54297,21227.59766,null,3,"potential bp",null,null,158]
[131.04680755024333,1139.381666,20575.47266,24368.23828,8890.19043,17071.50391,24106.28906,7406.176758,20994.37109,21986.14844,11749.89453,18338.56641,17042.34961,13602.49121,0,0,0,17084.29102,17937.49219,19736.83203,21032.84961,23771.27539,23060.15234,null,3,"minus nh3|O18 isotope #1",null,null,159]
[594.199568382219,1139.836469,22404.35938,13040.08301,3476.889893,11247.6709,16019.47852,0,20535.60156,16930.71484,6341.655762,9922.790039,12411.76563,7178.10498,0,0,0,11587.98633,13540.02246,14690.40625,15406.22852,12786.64063,9947.165039,null,3,"potential bp",null,null,160]
[492.12717070673943,1138.095011,15466.4209,12415.66406,6757.253418,12737.8291,22269.04492,3109.384277,22229.64648,16197.80762,8887.794922,15145.92188,13664.09277,8241.114258,0,0,0,17120.59766,11321.65332,17832.83008,16858.19531,16594.9668,16410.75586,null,3,"potential bp",null,null,161]
[225.04254102066426,1141.309998,20031.19531,17250.77734,10650.35254,18871.26953,18035.35742,10320.48828,16080.65918,17015.14063,13687.52539,18391.39844,19578.52148,15992.98633,450.9055176,591.8726196,0,17080.84961,18003.44141,16533.44141,18737.36133,22095.81641,17990.08984,null,3,"potential bp",null,null,162]
[406.0990735873903,1134.942776,21392.13672,14800.33789,6273.574707,5631.368164,11626.77441,2956.91626,10252.45117,9945.013672,4745.062012,4214.621582,7978.918457,11603.53516,0,0,0,5835.901855,6217.220215,9587.246094,10399.5957,12003.17578,10697.04492,null,3,"potential bp",null,null,163]
[184.02487464231547,1136.931668,17128.30469,17642.72461,11936.67773,15107.16406,16974.68945,10021.61426,16340.93359,18398.53125,12228.23535,17454.20508,13668.11133,10769.38086,0,0,0,15274.78906,15063.95996,15745.22949,17880.56836,20463.6582,16368.22754,null,3,"2M+K",null,null,164]
[314.12020767538945,1138.981656,14553.35938,14786.07813,12008.05273,14788.74707,18658.57227,10688.7627,17232.19922,17455.18359,13252.47461,17226.07031,16842.81445,9926.311523,0,0,0,17579.99609,14012.88086,16525.64648,20320.10938,18887.83984,16811.09961,null,3,"potential bp",null,null,165]
[171.07241638854435,1138.729987,16320.43848,13569.73145,7303.211426,14448.6709,15715.92188,7010.441406,19491.42383,17209.50391,8413.674805,12675.58594,14456.4707,10853.98535,0,0,0,12233.89746,14863.67773,14568.19434,16564.4375,18078.27148,14886.81445,null,3,"potential bp|C13 isotope #1",null,null,166]
[460.17702574267673,1138.888882,17145.87695,15234.27734,5849.084473,13861.02734,15412.62695,4169.666016,15227.20117,17670.60352,5911.014648,12395.08691,13003.07422,8248.552734,0,0,0,12417.30664,17969.22852,17632.41211,18870.30469,18320.57227,16023.22559,null,3,"potential bp",null,null,167]
[125.04588974648966,1141.491665,12371.40918,8900.787109,10844.03809,12026.70703,8359.908203,8104.740723,13316.08594,13700.78809,10147.17383,14822.36816,16567.88867,12758.75488,0,0,0,15463.04492,12875.27051,12176.94727,13972.38965,18727.44727,12548.74121,null,3,"fragment?",null,null,168]
[241.01481371931692,1138.164992,10925.42969,11131.48438,10697.27441,11499.10352,14325.39355,7430.643555,15039.9873,12831.69043,10721.75098,17033.40234,12687.03027,9848.500977,0,0,0,13334.24805,8281.746094,12520.63086,13328.6709,14772.46387,13870.7666,null,3,"potential bp",null,null,169]
[153.54784889014388,1141.592231,10859.28516,8753.623047,11670.97656,10050.67969,8785.956055,8191.519531,10055.8457,14489.09863,11783.59277,13382.58398,13858.2666,12456.25586,0,0,0,16138.62012,12165.28418,13162.40137,11882.64453,12512.72266,10652.26172,null,3,"potential bp",null,null,170]
[314.1075627767979,1139.315545,15751.46289,13719.39551,7876.536621,14312.67773,13567.92188,6480.453613,14271.82031,16008.33984,8052.429688,13727.83789,12544.73535,11406.53613,0,0,0,13086.13672,12203.81445,13110.02637,15178.98926,14519.19043,14381.37109,null,3,"potential bp",null,null,171]
[84.04040559522997,1137.998888,14206.9707,11276.36426,5496.830566,7756.157715,10239.78223,5033.858887,9230.323242,11093.20508,6953.25293,10098.68359,7803.861328,7508.672363,0,0,0,8368.262695,8496.94043,11251.14258,9582.996094,10927.49023,11840.11035,null,3,"fragment?|C13 isotope #1",null,null,172]
[130.03962845559525,1139.890564,14017.2041,9777.648438,6374.629395,10499.51172,10542.7373,4009.078369,11349.59766,13552.24414,7191.783203,9377.759766,9510.535156,8535.306641,0,0,0,10782.11816,10038.75391,9247.338867,13122.54883,10763.5752,11108.30566,null,3,"minus nh3|N15 isotope #1",null,null,173]
[457.1816452222073,1138.650003,9947.455078,12032.76367,2259.431641,7732.510254,7535.250488,0,11896.50391,8070.480469,3722.55835,8461.044922,6639.48584,3353.616943,0,0,0,9288.023438,13003.19141,9883.249023,9815.073242,9934.866211,6653.66748,null,3,"potential bp",null,null,174]
[144.3735580787298,1137.855564,11760.52637,11576.84863,4450.894043,8946.014648,7164.365234,2683.901611,11769.88965,7409.36084,7822.215332,8241.719727,9031.94043,7553.958496,0,0,0,6174.527832,10630.58203,11945.3291,7380.01123,9580.836914,5961.870117,null,3,"fragment?",null,null,175]
[190.03285408167918,1137.129442,8007.506836,8351.811523,10696.95215,10126.69336,11085.64844,8842.1875,9990.007813,8060.061523,8535.160156,8742.87207,9026.478516,7406.476563,0,0,0,10916.81641,9019.564453,10355.1582,10858.83691,11252.45313,11576.65137,null,3,"potential bp",null,null,176]
[190.03286898168176,1142.247776,7427.765625,9362.21875,9827.8125,9772.510742,7418.277832,8842.1875,7764.085938,8060.061523,8535.160156,8419.69043,9026.478516,7406.476563,0,0,0,10916.81641,9019.564453,9580.473633,10858.83691,11252.45313,9440.805664,null,3,"potential bp",null,null,177]
[477.1585409915288,1138.963874,10507.72363,9032.739258,2881.531006,7929.208984,8552.386719,2689.556885,8413.933594,6866.746094,4570.214844,7570.615234,7606.66748,4147.959473,0,0,0,7289.981445,8965.950195,9338.736328,8835.602539,10733.03418,8579.848633,null,3,"potential bp|C13 isotope #1",null,null,178]
[101.0670263223703,1139.91476,3065.331055,8437.431641,4928.625488,8031.631836,9093.625,5646.46582,8438.333984,8506.776367,4727.312988,6438.692383,7204.016602,7495.30127,1463.306763,1538.86438,1434.724854,6602.836914,8368.075195,10529.56738,9137.317383,7483.269043,8142.781738,null,3,"formic acid|C13 isotope #1",null,null,179]
[336.1021053728049,1137.376662,6349.480957,6687.040039,5206.055176,6861.281738,7480.190918,6038.652344,7071.530273,7290.365234,5362.091797,6839.428223,8163.42627,4786.835449,0,0,0,7184.792969,7538.868652,7634.34082,8908.103516,10035.83301,7180.20459,null,3,"potential bp",null,null,180]
[214.04372052383405,1138.23112,6207.477539,6950.429688,5495.554688,7140.573242,6597.308594,5342.610352,9426.841797,7851.137207,6262.916992,6336.237305,8231.833984,5682.010742,0,0,0,8140.935059,6772.20166,7193.340332,6948.916016,8220.614258,9169.725586,null,3,"potential bp",null,null,181]
[133.53645295531,1142.228333,5966.810547,5767.812012,5073.697754,5643.873535,5295.40625,3319.062744,6157.513672,6192.347168,5241.025879,7979.146484,5535.561523,3925.677734,0,0,0,6009.563477,7378.835938,5740.76416,9006.383789,6726.233398,5688.366699,null,3,"fragment?",null,null,182]
[121.06254498402194,1133.484436,7958.386719,5115.02002,3897.671875,8772.779297,8237.744141,2938.513184,6485.866699,6095.077637,3860.434326,7474.550781,4474.814941,4618.585938,0,0,0,5506.45166,4712.993164,6630.963379,5802.45459,5613.896973,6036.951172,null,3,"fragment?",null,null,183]
[316.0964520575549,1139.145555,5244.580566,6046.464355,3940.001221,6125.97998,6005.360352,3492.356445,7637.419434,6238.135742,3636.986572,8339.822266,4552.490723,5321.106934,0,0,0,7651.86084,6225.339355,5742.340332,6255.435547,5812.492188,6751.307129,null,3,"potential bp",null,null,184]
[293.1417098926067,1137.590607,5679.92334,6391.492676,0,4813.384766,5877.131348,0,6899.541504,6455.679688,3081.688232,5355.728027,5298.265625,3268.907227,0,0,0,4543.342773,5700.39502,7632.164551,5241.035645,5695.520996,5006.887207,null,3,"2-mer|C13 isotope #1",null,null,185]
[89.0476491611078,1093.819999,{"v":23200000,"d":"2.32E+07"},{"v":17600000,"d":"1.76E+07"},{"v":15500000,"d":"1.55E+07"},{"v":16700000,"d":"1.67E+07"},{"v":17300000,"d":"1.73E+07"},{"v":13600000,"d":"1.36E+07"},{"v":17400000,"d":"1.74E+07"},{"v":17600000,"d":"1.76E+07"},{"v":13000000,"d":"1.30E+07"},{"v":14900000,"d":"1.49E+07"},{"v":14600000,"d":"1.46E+07"},{"v":12100000,"d":"1.21E+07"},16437.89844,8253.996094,7060.372559,{"v":13700000,"d":"1.37E+07"},{"v":14600000,"d":"1.46E+07"},{"v":15800000,"d":"1.58E+07"},{"v":16800000,"d":"1.68E+07"},{"v":18200000,"d":"1.82E+07"},{"v":15200000,"d":"1.52E+07"},null,4,"bp",null,1,186]
[119.05828812838833,1102.163324,{"v":13900000,"d":"1.39E+07"},8789090,6897424,9585531,9858587,5585111.5,{"v":11500000,"d":"1.15E+07"},8961243,6641294,9279675,7442559,7003080,4200.033203,2596.995361,3121.510986,7846443,8304378,8664154,9585388,9005325,8174313,null,4,"potential bp",null,null,187]
[161.10520280434105,1098.152778,1480689.625,764965.0625,246278.5313,1113513.375,808101.5625,197860.2969,1253735.875,748913.4375,153629.6563,606240.1875,341090,138995.375,0,0,0,620171.1875,680309.25,758543.375,860820.5625,1029761.313,803519.5625,null,4,"potential bp",null,null,188]
[133.0375172158696,1100.032854,1399787.625,1175655.375,931873.1875,906937.8125,1290718.25,741971.5625,1165574.375,1142647.625,981864.25,889605.1875,924601.125,1075932.625,2009.572876,1866.3573,2002.159546,925003.125,1016578.625,1131603.375,1247074.875,1132375.75,1038358.625,null,4,"CO2",null,null,189]
[101.04765281168307,1101.397618,1324389.25,814365.8125,635950.25,927776.5,876822.1875,534143.75,1064973.625,843403.5,614281.625,852024.8125,692553.375,651090.875,4082.683594,4551.583984,4141.326172,709942.4375,787094.0625,819781.1875,865190.625,860779.3125,799774.8125,"CONTAMINANTDB_0020",4,"potential bp",null,null,190]
[73.05274892856932,1100.118088,1071323.875,694518.75,562596.1875,781983.6875,739169.3125,455421.2188,920559.5625,740699.625,524565.125,697632.3125,589623.5625,536506,12940.04004,13748.03906,13212.78613,581130.6875,650300.4375,664968.875,747812.5,725863.375,674703.1875,"CONTAMINANTDB_0006,  CONTAMINANTDB_0007",4,"oxidation/reduction",null,null,191]
[90.05083938564093,1091.616672,770624.3125,611113.375,521153.5,584935.8125,617212.5625,463751.9375,590995.0625,595452.25,457779.3125,494430.7813,482983.7188,415175.8125,0,0,0,457722.25,494892.0625,533886.625,563658,622966.1875,528135.375,null,4,"bp|C13 isotope #1",null,null,192]
[120.0615097581719,1101.429993,638142.3125,390408.8438,290274.5938,430715.625,422577.875,219082.1406,521611.625,397817.6875,259466.7344,387296.875,320726.0938,307478.625,0,0,0,345457.3438,338990.5,384165.4063,408177.5625,391531.5938,364877.625,null,4,"potential bp|C13 isotope #1",null,null,193]
[130.0742483726643,1093.3375,254036.1094,207788.2969,189995.4531,214102.0625,202561.7656,147809.5781,199601.2656,216808.8125,156808.0781,186031.3594,192817.6563,144269.6875,795.5627441,937.7460938,0,151503.3438,191644.9531,180374.9375,178884.5,193221.0469,178762.5313,null,4,"2M+ACN+H",null,null,194]
[379.08790817259614,1098.155002,149121.6719,62736.05859,34729.89844,51995.96484,68727.375,27288.24023,54126.41406,50707.85938,23654.3418,29489.76367,33202.50781,67223.14063,0,0,0,25342.30664,35824.24609,45267.99219,56301.10547,61330.05859,58896.36719,null,4,"potential bp",null,null,195]
[87.03209088689849,1101.189058,109759.9141,101842.3594,69674.39063,65038.11719,102865.6641,55723.42188,95381.42188,89289.50781,80976.00781,58838.15234,72804.03125,93970.82031,1558.040039,2077.319092,2064.23584,70293.72656,76014.39844,92686.39844,96135.23438,94258.89844,91456.10156,"CONTAMINANTDB_0013",4,"double bond",null,null,196]
[162.1084585405291,1096.821676,85357.91406,37726.625,15029.76465,54852.46484,45571.16016,10604.30664,70096.84375,32800.46875,7647.479492,27260.3418,15281.2002,9758.158203,0,0,0,36815.78906,33687.50781,39208.30078,42550.35156,51232.26172,42373.71094,null,4,"potential bp|C13 isotope #1",null,null,197]
[91.05167682179214,1091.530558,84192.42188,67965.3125,57486.08594,60557.97266,60939.84375,48858.15625,57998.74609,62666.92969,44937.30078,52432.65625,52442.74219,41705.57422,0,0,0,46272.375,50959.42188,52621.06641,51747.14063,74275.57813,62974.98438,null,4,"bp|O18 isotope #1",null,null,198]
[121.06234438391685,1101.027222,68976.70313,41310.33203,31051.44727,43762.52344,45177.20313,27649.5957,53979.92578,41675.89063,30877.13477,42627.89453,35640.13281,36661.19531,0,0,0,35672.85938,42411.24609,43535.47656,42939.77344,44088.44922,42235.64453,null,4,"potential bp|O18 isotope #1",null,null,199]
[196.08228732808152,1086.593879,18126.43359,20355.04297,15914.94434,30251.07617,28982.82813,17084.20313,38204.40625,45444.30469,19647.90234,30440.49609,33817.43359,9030.027344,0,0,0,32533.83398,33359.875,31517.77734,36794.76563,36535.07422,31854.90625,null,4,"potential bp",null,null,200]
[134.04071559623483,1098.803324,40899.37891,35507.85547,28807.29102,25531.2832,42427.11328,22956.59961,35516.91797,35343.98047,28453.08594,25650.90039,26560.53711,32294.43945,0,0,0,28775.39453,33474.16406,33780.09375,35398.06641,34693.76563,36174.74219,null,4,"CO2|C13 isotope #1",null,null,201]
[243.0870632056204,1087.738885,42046.04297,25235.76758,3991.558838,19486.71484,23964.01758,3957.948242,21045.65625,19297.77734,4043.135498,26485.89844,13390.15723,6450.250488,0,0,0,8255.981445,10912.02441,11982.38086,12771.14063,17041.31445,14413.58301,null,4,"potential bp",null,null,202]
[308.12210276240046,1098.558336,26362.28125,16449.99023,16075.56348,19835.30078,24971.8125,11586.75781,28690.94727,21540.46484,20778.13477,19874.37305,19931.64453,40279.36719,0,0,0,20944.86133,22506.70508,24713.25781,23876.31055,25329.52344,30487.80859,null,4,"potential bp",null,null,203]
[102.050938865289,1099.377218,37858.12109,25258.05859,17463.53906,27920.82031,25546.69727,15894.76074,38447.40234,22581.63281,15705.28809,23628.74609,21636.8457,19948.36133,0,0,0,19337.21484,24396.27148,26539.92188,27383.60156,22463.44922,25675.39844,null,4,"potential bp|C13 isotope #1",null,null,204]
[115.02701177419092,1099.217231,34281.4375,29135.65234,22117.77734,23208.35547,38433.17969,17627.23633,29833.22461,28353.25977,23911.42383,18388.36523,21603.22852,25539.77734,0,0,0,24698.04297,26633.35742,24495.88867,30500.29688,28424.95703,31301.70313,null,4,"potential bp",null,null,205]
[393.0673430099611,1096.922777,31167.98242,18987.32813,12665.73828,8857.775391,16892.82617,6111.192871,12421.85742,12237.35059,7570.25,6244.490723,9950.164063,24490.41211,0,0,0,6789.548828,11054.05566,13871.1875,14468.58008,15419.99512,14727.1709,null,4,"potential bp",null,null,206]
[74.05606977946576,1100.772856,18955.07813,15409.14941,11075.5293,17134.86914,15511.82813,9183.894531,17530.93945,16509.38867,11240.68457,14083.7334,11788.84277,11177.05469,407.0721436,531.72229,552.0656738,11910.58789,12425.91895,18467.55078,13480.74512,14087.75977,14134.70898,null,4,"oxidation/reduction|C13 isotope #1",null,null,207]
[73.01635500235967,1100.367228,18009.86523,14961.20801,11503.22656,9430.603516,13549.94336,7919.524414,15396.04297,11021.73926,10700.50586,9123.335938,9686.348633,10824.68457,0,0,0,10893.88281,13452.81641,13403.78809,12542.13086,13984.34375,11031.04297,null,4,"fragment?",null,null,208]
[211.08761495298796,1094.447009,17143.75,8469.575195,4969.914063,5247.008301,7624.917969,3642.770996,5909.994141,6545.967773,5299.844727,6108.253418,4814.251465,6232.857422,0,727.4515381,717.6306763,3701.836426,4546.17041,4435.273438,5176.787109,5820.361816,5281.469727,null,4,"potential bp",null,null,209]
[429.2152707367389,1089.319444,16726.10938,13962.47852,12371.60059,14869.90723,11275.28516,11227.47168,13692.24219,12695.08008,10492.39551,12789.7627,11597.7793,13170.7334,0,0,0,10062.61426,10484.46387,13107.00684,11242.75684,12069.96777,12351.85742,null,4,"potential bp",null,null,210]
[380.0917188006042,1098.396477,15612.375,8027.845703,3697.052979,5204.674316,7399.273926,0,6306.760254,5936.67627,2387.106689,2491.210449,4071.228271,7044.299316,0,0,0,3855.138916,5281.483398,5262.314941,4817.951172,6449.853027,6857.524414,null,4,"potential bp|C13 isotope #1",null,null,211]
[163.08434756205216,1095.44833,11652.25098,8224.407227,4703.263672,8042.133301,12560.60449,3496.519043,15242.21387,9781.236328,4793.148926,6536.082031,7054.441406,5556.536133,0,0,0,6628.192383,8563.203125,11929.12695,10591.63867,9907.03418,9314.03418,null,4,"potential bp",null,null,212]
[156.05346832525555,1099.37222,13995.40137,11686.82227,7405.291992,8955.720703,11696.78809,7038.334961,10181.64844,11927.24707,11082.95605,9463.53418,9266.56543,12826.74609,0,0,0,8568.484375,9642.831055,11558.67773,11076.63086,12548.98438,11163.78613,null,4,"potential bp",null,null,213]
[375.2619930907552,1090.455546,12965.8916,9424.019531,8399.371094,8431.666992,9930.817383,8080.32373,8823.90625,9549.333008,9646.213867,7424.517578,8502.139648,7551.806641,0,0,0,6439.221191,9738.944336,8607.810547,10675.20996,8472.956055,11169.08398,null,4,"potential bp",null,null,214]
[69.02884610278979,1099.878323,12002.66016,8930.470703,5926.092285,9172.305664,8739.323242,5155.023438,10177.26758,9874.503906,6661.729004,9218.021484,8041.453613,7700.594238,0,0,0,8214.068359,8636.202148,9143.500977,9446.991211,8379.555664,8776.841797,null,4,"fragment?",null,null,215]
[195.05642018150706,1089.617784,11606.12012,6984.737305,3028.716797,6627.451172,8343.413086,2282.942139,9419.063477,8158.753418,4575.698242,7874.898926,6692.388184,5345.503906,0,0,0,6220.070313,8465.120117,8259.063477,10115.25195,8145.240234,7547.106445,null,4,"potential bp",null,null,216]
[131.07762016531245,1088.697788,10070.16895,9581.246094,7046.972168,6285.081543,7488.820313,6792.806152,8720.010742,10468.98145,7931.241699,10606.32324,7093.714844,6999.511719,0,0,0,6112.287109,7997.340332,9252.668945,5941.181641,11433.50781,7708.834473,null,4,"2M+ACN+H|C13 isotope #1",null,null,217]
[415.0485575967354,1087.571662,7602.03418,11210.06641,8697.988281,6596.310547,6849.743652,9219.251953,9969.329102,9608.135742,8813.564453,9377.667969,10180.22754,9092.493164,0,0,0,8354.19043,10123.04102,7462.577637,9369.707031,9323.098633,10315.26855,null,4,"potential bp",null,null,218]
[417.04559785166083,1086.927782,7794.561523,8885.865234,9123.388672,8241.537109,10260.17285,8341.37207,7437.375977,8739.805664,7975.025879,9768.666016,9844.513672,7994.030273,0,0,0,8448.141602,9347.993164,7858.97998,10975.18066,10381.6709,10362.15039,null,4,"potential bp|N15 isotope #2",null,null,219]
[124.06366714261742,1099.695231,8708.883789,6621.120605,8337.246094,6485.472168,8152.942383,5584.18457,7606.742188,6359.088379,4304.475098,4991.440918,5962.316895,5328.450195,1451.456665,1890.59082,1672.049683,4920.370605,7306.147949,7877.365723,9235.329102,7946.341309,6463.693359,null,4,"potential bp",null,null,220]
[101.02662150008148,2340.323812,{"v":19100000,"d":"1.91E+07"},{"v":19300000,"d":"1.93E+07"},{"v":18100000,"d":"1.81E+07"},{"v":18800000,"d":"1.88E+07"},{"v":18000000,"d":"1.80E+07"},{"v":18100000,"d":"1.81E+07"},{"v":18600000,"d":"1.86E+07"},{"v":17400000,"d":"1.74E+07"},{"v":19900000,"d":"1.99E+07"},{"v":19200000,"d":"1.92E+07"},{"v":18600000,"d":"1.86E+07"},{"v":18900000,"d":"1.89E+07"},{"v":19500000,"d":"1.95E+07"},{"v":20400000,"d":"2.04E+07"},{"v":18900000,"d":"1.89E+07"},{"v":19000000,"d":"1.90E+07"},{"v":18500000,"d":"1.85E+07"},{"v":17500000,"d":"1.75E+07"},{"v":20300000,"d":"2.03E+07"},{"v":18300000,"d":"1.83E+07"},{"v":17400000,"d":"1.74E+07"},null,5,"bp",null,1,221]
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[116.06659653331106,975.3016697,1071182.125,783614.25,667461.6875,825985.875,776069.125,607205.0625,985608.625,776150.625,626154.5,681506.9375,626934.6875,658988.625,0,0,0,668241.0625,783518.1875,782188.5625,735968.875,717142.375,774145.375,null,6,"118.08-H2",null,null,224]
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[117.06772396948173,974.9640062,72605.75,48253.82422,39317.40234,53097.50391,43374.15234,35048.09375,58003.72266,48231.61719,39758.75781,39076.04297,38408.58203,37194.57031,0,0,0,40363.60156,41504.92188,44491.26563,50038.26953,44890.62891,44115.36719,null,6,"119.08-H2",null,null,226]
[156.08986583858407,977.3822893,69496.02344,45160.92188,45379.60547,44871.82031,40657.97656,29057.26172,58442.64063,42054.60156,37322.40625,41325.09766,31906.31445,41627.61719,621.0122681,696.7219849,603.9732056,41880.76563,39698.23438,43953.24219,40805.27344,45101.65234,45825.46875,null,6,"2M+ACN+H",null,null,227]
[70.06120471223731,974.5450033,41448.32031,26427.87891,23260.19141,25893.08203,25601.27344,19230.43164,30603.37891,21318.55273,20702.7793,21784.78711,21326.91797,22050.93945,0,0,0,19880.29883,24777.94531,21847.29492,26183.99023,25565.3457,25950.12891,null,6,"formic acid|C13 isotope #1",null,null,228]
[117.08288977758619,981.0786608,24157.07813,21217.2207,29582.27344,31606.97266,28644.63281,39132.08594,23863.14844,25209.82813,18352.7793,29344.27734,18171.13281,15780.95703,0,0,0,29541.94141,21199.67969,21633.85938,29994.26563,25269.0957,23542.33594,null,6,"potential bp",null,null,229]
[117.07040257091317,977.9729987,21984.52734,16473.76953,12984.79688,18568.26953,27108.14453,13953.1377,19603.64453,12644.1543,14072.44727,14799.18652,18985.01563,12260.01758,0,0,0,16123.95313,19707.63672,16039.22754,14983.91992,14372.95215,14476.36328,null,6,"118.08-H2|C13 isotope #1",null,null,230]
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[141.94075882190887,983.0128852,12568.49512,14644.31445,12369.37012,18598.25586,12860.76367,12246.44629,13540.41895,15292.85254,11647.41211,16605.33594,13809.13574,9347.820313,0,0,0,15597.32324,16382.59863,12418.54492,13857.80273,13309.85352,12161.26367,null,6,"potential bp",null,null,232]
[505.3408998070052,982.1153293,9615.825195,8172.433105,8906.628906,9494.917969,11362.76367,10768.4541,11699.62598,10587.45996,9803.556641,9401.859375,8856.919922,13681.33398,0,0,0,10228.24316,7947.552246,10486.99512,9777.673828,7422.78125,6914.968262,null,6,"potential bp",null,null,233]
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[152.0255586052436,2193.379546,568417.875,527693.875,525842.625,600222.25,569213.625,510319.7188,545243.375,531028.6875,514685.5313,614773.8125,539002.1875,543851.5,585003.9375,538699.5,514604.6875,541109.625,529402.9375,558397.8125,542303.375,557258.1875,534517.4375,null,8,"potential bp|N15 isotope #1",null,null,250]
[151.02889101551054,2194.74335,480911.6563,480082.8438,438103.3438,463198.2188,498373.0938,418849.9375,469737.9375,442008.4688,415974.25,511232.625,479993.5938,458236.8438,525339.125,464161.0313,446616.3125,478195.8438,469902.4688,469195.1563,474651.3125,474697.2188,475488.6875,null,8,"potential bp",null,null,251]
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[264.0083985581705,2193.233352,316998.75,303242.1875,264113.9063,334826.375,292211.75,303783.125,300186.1875,291050.8125,261791.0313,342437.8438,291350.7188,291404.0938,306335.1563,261882.1875,247868.625,346506.2188,291258.2188,296395.875,317368.6875,294748.7813,310802.0313,null,8,"potential bp",null,null,254]
[191.0545048554882,2192.233817,313261.875,303715.125,316047.875,338207.9375,302230.0625,334871.25,321319.0938,308473.8125,324211.5625,344920.5313,332368.9688,333228.8125,330647.9063,300024.4063,304771.5,321246.4063,292444.875,317222.0313,275135.75,315052.8438,307889.5,null,8,"potential bp",null,null,255]
[109.00151219492841,2193.0148,238680.7813,249822.1094,231116.5938,243039.2344,255422.5938,242685.6406,228510.2188,242246.5469,220021.2656,279590.2188,255790.7344,228127.75,268684.75,242163.7031,224442,244049.875,242171.0156,252145.4375,277781.875,239437.9531,249658.6406,null,8,"potential bp",null,null,256]
[109.00151789493154,2194.589088,238680.7813,222929.7969,226871.4531,243039.2344,213696.2656,213126.0156,228510.2188,242246.5469,220021.2656,279590.2188,225581,196524.0313,268684.75,242163.7031,224442,244049.875,242171.0156,252145.4375,277781.875,239437.9531,249658.6406,null,8,"potential bp",null,null,257]
[73.52327571906612,2194.593366,209642.7656,213674.6563,209251.5,236322.2344,226166.2813,213554.8125,212258.9688,217710.3438,207841.2813,235774.2031,221119.2813,224434.6094,233358.7344,224149.8594,209612.1406,208871.7188,201527.875,223726.0156,257298.2188,257082.1094,227771.25,null,8,"fragment?",null,null,258]
[73.02492345617507,2188.719064,160234.1875,186016.5156,174553.2031,144036.2656,166657.7031,179806.375,167756.2031,158731.5469,176039.6719,233492.5313,205966.7656,193726.3594,219378.5156,196692.375,211975.2656,200286.5625,151757.0313,158347.3438,212589.8594,203058.6406,200976.9844,null,8,"fragment?",null,null,259]
[73.02492445617551,2192.797166,207570.6719,186016.5156,205775.4375,194403.4219,203049.25,179806.375,193029.1094,191498.4063,210624.0469,233492.5313,205966.7656,193726.3594,219378.5156,196692.375,211975.2656,200286.5625,194683.9219,208508.0469,221112.75,203058.6406,200976.9844,null,8,"fragment?",null,null,260]
[81.52977554353971,2193.72955,196707.5625,185823.3594,198114.0313,215172.3594,215144.8594,225963.9844,203051.0469,204814.7969,149209.3125,216920.7969,196516.4688,203810.1563,220706.1406,201307,178542.2031,232851.3281,208596.9375,199553.8906,207651,176719.7031,194630.5781,null,8,"fragment?",null,null,261]
[114.54984841679969,2193.591448,182281.25,181894.125,174391.7656,196704.7969,182946.5625,166199.8281,176854.625,174952.25,157912.5,181673.6719,174739.4844,181167.25,183932.8438,153602.9688,163256.9219,159585.1563,163485.4063,166734.1875,187442.7813,198735.0938,176397.0469,null,8,"potential bp",null,null,262]
[129.5147278962257,2192.589088,156553.5938,154520.2969,132563.625,156598.375,165109.375,138966.4063,165390.6719,150843.5313,139754.875,176848.3125,153217.8906,160371.8281,165458.5938,139041.75,138836.0313,189436.7344,158737.1406,132900.7031,147331.9219,144447.9375,151151.3594,null,8,"potential bp",null,null,263]
[94.03955461703019,2198.818592,119956.9141,127943.9219,134877,139142.3438,109422.4531,127564.375,130250.7266,137540.7031,130529.5469,134787.4844,137044.9063,121959.8125,144178.0313,137044.5938,78173.0625,125347.6016,134498.7813,119127.5859,155125.1719,135591.9375,133293.8438,null,8,"potential bp",null,null,264]
[127.0119558451608,2195.675235,117375.6172,130000.0547,138333.7656,118574.7109,113610.4609,129170.4922,122048.8984,139562.1563,114447.6172,131035.3359,124491.8047,118855.8125,122840.1172,139126.1406,99665.125,111863.3672,115836.1328,113210.125,134071.2031,119593.1406,116200.9141,null,8,"potential bp",null,null,265]
[103.02290600178377,2183.627174,118861.8984,110914.0938,135257.6406,114552.125,120845.6719,133090.9844,118051.5938,113161.6875,117879.8047,134883.8281,122204.9844,121920.125,113922.7656,134121.3906,136800.4063,132438.0625,132297.625,125576.6563,131508.1719,128653.9375,124359.875,null,8,"potential bp",null,null,266]
[279.98586282799323,2194.820975,117432.1875,106294.0938,102268.7813,110390.3359,110064.1875,99374.60156,105200.8984,101486.125,97371.42969,111462.4453,96144.64844,100810.7109,121004.0781,97767.95313,121562.5156,106981.5078,99622.82031,101092.4453,98818.19531,115545.2266,135789.2656,null,8,"potential bp",null,null,267]
[140.95137918380718,2195.383347,82356.98438,88708.05469,94949.20313,79153.36719,80791.54688,103160.7969,80603.57031,84864.33594,94281.89063,72830.71875,88563.82031,69124.71875,82357.3125,129570.2422,112223.2422,58258.99219,89455.73438,90964.09375,109227.5703,109492.4063,111394.2266,null,8,"potential bp",null,null,268]
[108.01514385333051,2195.593831,74975.8125,77117.98438,90756.26563,69061.97656,83298.65625,85922.47656,88024.5,84647.64063,73052.48438,64923.42578,76373.19531,72443.46875,71993.70313,106523.0313,124357.8672,69287.6875,74742.72656,87503.54688,103712.0859,107819.1172,99378.08594,null,8,"potential bp",null,null,269]
[266.0058240462356,2194.529088,72915.53125,69268.08594,68323.8125,76458.35156,70177.66406,65290.48047,74010.02344,66177.94531,73428.74219,80361.29688,65975.11719,57486.72656,72552.26563,63062.69531,64557.48047,75467.42969,73223.84375,76490.50781,79202.17188,70497.07813,57720.89063,null,8,"potential bp|N15 isotope #1",null,null,270]
[265.0088739527709,2192.660493,61562.06641,60492.19531,49310.46484,65040.96875,54384.32813,50564.20703,56418.22656,53597.73438,51266.02344,53509.89453,55023.57813,54998.4375,57595.96484,52505.94141,46634.36719,77058.10156,62738.67578,58530.79688,55382.96094,57744.83984,57061.39063,null,8,"potential bp",null,null,271]
[222.98165470377938,2193.020496,43240.25781,62441.53906,44391.31641,55449,47911.24219,44587.50391,47443.72266,50033.29688,45708.29688,54310.97656,45924.45313,46110.90234,47556.16406,43760.93359,37041.30859,50038.625,43209.87891,44201.50391,55018.25391,51857.82813,46173.23047,null,8,"potential bp",null,null,272]
[295.9580887411083,2195.669085,45280.33594,34789.13672,46500.74219,48697.08594,48318.18359,44330.79688,43446.5625,43670.10938,38886.29297,43788.50781,47428.25391,40003.96094,38928.05078,58885.25,54194.20313,31560.88672,42730.49609,51754.92188,57135.1875,50177.39063,50702.24609,null,8,"potential bp",null,null,273]
[295.9581033411065,2193.946208,34209.35156,33526.35156,46500.74219,30954.7207,35988.52734,41023.78125,43446.5625,43670.10938,38886.29297,43788.50781,47428.25391,40003.96094,38928.05078,58885.25,54194.20313,31560.88672,42730.49609,51754.92188,57135.1875,50177.39063,50702.24609,null,8,"potential bp",null,null,274]
[102.04292976086865,2195.166213,48867.43359,54422.45313,45466.78516,48377.5625,41584.76563,47709.69922,45507.23047,45029.98438,42179.69531,49730.72656,40685.14453,41776.30859,54729.30078,41357.10156,38023.08203,46868.99609,45731.49219,41019.99609,45429.26172,40937.30078,54909.32813,null,8,"potential bp",null,null,275]
[130.51349438882175,2190.302409,52204.39453,40725.21484,36128.71875,42922.82813,35431.67578,30252.80859,40831.09766,41755.69531,41987.07422,42376.08203,36505.21875,44398.98438,37454.35938,41180.18359,32473.60352,40702.21094,41514.81641,37341.92969,41164.71094,35718.11328,41494.21484,null,8,"potential bp",null,null,276]
[222.98163590377914,2185.350493,42084.99219,50461.98828,40597.58984,49155.4375,47911.24219,37482.34375,46890,50033.29688,38625.54297,36491.60156,45619.39453,40523.22656,39345.29297,38052.42969,35393.20703,43300.23438,42479.30859,39295.67969,51784.97266,51857.82813,46173.23047,null,8,"potential bp",null,null,277]
[227.48198821892316,2187.151937,46055.53516,44371.03906,37214.375,44667.31641,36079.21484,35366.73828,40536.78906,40117.67578,47502.0625,42653.05469,49636.32422,49184.67969,42689.82031,35259.67969,34308.82422,43557.02734,38879.82813,37582.22656,43065.79297,45214.94141,39625.64844,null,8,"potential bp",null,null,278]
[130.0149761434378,2193.738118,29565.99023,33424.63281,27666.18359,25708.45898,31376.95508,34343.41016,30887.16406,32701.38477,31258.99023,37863.63672,31729.97266,34496.84766,34022.21094,27993.89453,31766.10938,36185.35938,31917.19141,35004.89844,31412.74609,35644.67578,29158.61328,null,8,"potential bp",null,null,279]
[254.9318926346391,2193.020519,32539.35547,26507.00391,36868.3125,31714.05859,37354.15625,30367.81641,29824.53516,33546.89844,24716.88867,33593.89063,32997.59375,27117.40039,32599.92773,36365.63672,35947.80469,26685.28906,30466.85938,33807.22266,36826.39063,37609.55859,36322.54688,null,8,"potential bp",null,null,280]
[152.032056707767,2191.22669,29881.64844,30077.93555,30662.58398,32154.85742,28900.50391,26498.99219,27272.5,26639.42578,25507.49805,34744.35156,28778.45313,29563.48047,24826.06836,26936.81055,28421.75195,23712.81445,29274.74414,30174.20508,28231.83789,29043.07813,28888.17578,null,8,"potential bp|C13 isotope #1",null,null,281]
[228.48055921159528,2190.795736,22294.62695,18957.35352,19000.69141,24143.55469,18504.75586,18965.0293,25261.19922,18822.76172,21970.16992,24847.85352,21856.85156,19478.62695,23046.07617,21634.03906,18406.91992,26909.16211,20832.32617,20440.20703,18226.73438,19040.25,17529.30273,null,8,"potential bp|N15 isotope #1",null,null,282]
[224.9792235203988,2191.73334,11168.50781,14159.81641,14188.50195,17119.66406,12832.2373,16248.35449,13517.71191,14378.6377,12321.89551,15938.68164,12174.95605,13473.5918,15211.25781,12000.46191,13597.50879,14861.94434,14359.7041,12843.36035,12865.59473,13593.88281,14403.33984,null,8,"potential bp|S34 isotope #1",null,null,283]
[239.10069901284913,2196.671445,9043.087891,10360.44141,9141.286133,8272.401367,7517.963867,8819.625,8758.785156,8171.257813,6306.499023,8956.737305,9311.392578,10101.88184,8214.394531,8188.115234,8906.827148,8781.841797,10059.79785,8095.279297,11128.77441,8137.144043,11137.64746,null,8,"potential bp",null,null,284]
[131.09468107365456,843.8182809,{"v":12000000,"d":"1.20E+07"},{"v":11100000,"d":"1.11E+07"},{"v":15800000,"d":"1.58E+07"},{"v":10100000,"d":"1.01E+07"},{"v":12400000,"d":"1.24E+07"},{"v":12400000,"d":"1.24E+07"},{"v":13800000,"d":"1.38E+07"},{"v":11600000,"d":"1.16E+07"},{"v":14100000,"d":"1.41E+07"},9305228,9256869,{"v":12900000,"d":"1.29E+07"},10214.62891,5182.037109,5085.974609,9510773,{"v":10800000,"d":"1.08E+07"},{"v":10900000,"d":"1.09E+07"},{"v":11700000,"d":"1.17E+07"},{"v":11800000,"d":"1.18E+07"},{"v":13000000,"d":"1.30E+07"},null,9,"bp",null,1,285]
[85.0890833049776,841.7276645,2192587.25,1923180.25,2886848.25,1845845.125,2265144,1873834.375,2412860.25,2189476.25,2615625,1740341,1750388,2256215.75,0,0,0,1692980.125,1893528.625,2073209.375,2156568.5,2144662.25,2261112.25,null,9,"formic acid",null,null,286]
[132.09784426209276,841.5536635,807807.5,736934.8125,1044612.563,663933.625,843227.9375,812256.75,916531.1875,783940.5625,930545.75,614194,640952.875,823630.9375,0,0,0,631797.0625,717489.375,731148.75,770505.375,798002.875,850230.5625,null,9,"bp|C13 isotope #1",null,null,287]
[86.09241718567797,841.7263319,118174.8828,105357.2188,150787.6406,92860.55469,124143.4531,105014.1016,126928.4453,114110.5313,137870.25,88291.875,90826.41406,118563.3672,0,0,0,93961.17969,94257.73438,105872.6797,112394.3203,110293.6094,118573.2656,null,9,"formic acid|C13 isotope #1",null,null,288]
[172.12113697980357,840.643892,52066.93359,39516.18359,53365.87891,36806.92188,61392.64063,55990.85547,60450.0625,55413.22266,57440.89063,33186.60547,38567.83203,47235.24609,0,609.7944336,0,37720.28906,44915.36719,48017.30469,46995.43359,60189.73828,46294.83203,null,9,"2M+ACN+H",null,null,289]
[133.09858254523127,841.449334,38611.60156,35935.15234,50677.15625,32592.21484,43047.74219,44838.72656,45817.4375,39805.28125,48651.26172,30897.57617,32388.41797,40036.27344,0,0,0,32717.82813,37800.47266,37549.76953,36480.24609,40302.79688,42711.46875,null,9,"potential bp|N15 isotope #1",null,null,290]
[132.09135235894504,838.7883369,29281.02539,23419.81641,32173.94141,22601.45703,28080.71094,28008.64844,30303.56836,29030.02148,28308.14648,23019.99023,21464.35547,29955.38281,0,0,0,22217.80078,23502.9707,25352.01953,27533.58984,26733.45117,25005.78906,null,9,"bp|N15 isotope #1",null,null,291]
[246.05037042164045,841.0693292,28459.55859,25387.17383,25334.89063,17101.6582,22165.60742,23149.03711,15530.91406,21865.64844,25446.66602,19651.04883,26048.52344,28801.10938,0,0,0,13210.80957,15675.23047,16171.45605,17045.58594,14504.48926,14006.52539,null,9,"potential bp",null,null,292]
[85.08670685374916,842.4773288,15590.85059,11456.91113,22734.73633,13857.37109,16262.34668,13831.67969,17539.0625,16841.88867,19546.53906,13027.07617,12776.41699,18828.02734,0,0,0,10936.29395,13095.58887,16860.79883,15778.3584,17773.16602,14849.83594,null,9,"fragment?",null,null,293]
[471.26224672056566,840.9730021,15660.69824,11080.65625,12617.72559,13221.41992,12638.67773,15031.48926,14990.21484,14924.91895,20496.87109,13695.49219,14386.7373,12794.55176,0,0,0,13645.97559,14491.8457,13561.40137,13132.2959,15117.98828,14634.25488,null,9,"potential bp",null,null,294]
[521.3720153182651,842.7483317,7731.472656,7882.138184,11257.5498,9381.237305,9735.023438,9539.138672,9967.579102,10086.03711,13236.94824,9904.129883,9519.201172,8978.041992,0,0,0,8168.270508,10402.63574,9709.345703,10151.9502,9916.318359,8728.424805,null,9,"potential bp",null,null,295]
[459.09261117907784,844.6600071,3723.753662,4403.153809,12639.04004,6910.916992,5344.422852,7307.152832,5392.811035,6247.595703,10117.77148,4759.004395,5968.515625,4778.881348,0,0,0,4397.736816,5049.960449,4747.095215,5689.650879,6452.835449,5255.129883,null,9,"potential bp",null,null,296]
[128.04739616557708,846.8351411,9634.50293,8984.068359,6746.053711,9942.861328,8462.179688,6425.535156,9185.34375,9070.633789,7127.506836,8547.244141,9009.462891,7245.459473,1728.843994,2064.029053,2100.268555,8303.079102,8225.788086,6869.091309,8689.410156,10639.9082,7684.015137,null,9,"fragment?",null,null,297]
[132.10142586382926,837.6303531,9139.078125,7914.851563,8475.566406,7985.995605,8635.861328,9546.648438,10195.41113,9433.587891,8073.01123,0,7301.260742,8861.419922,0,0,0,7346.255371,7364.482422,9986.673828,9981.560547,9873.670898,9246.537109,null,9,"potential bp",null,null,298]
[305.0422267279808,850.5303379,7154.737305,6327.751465,5353.730469,5288.606445,8321.602539,4181.161133,8797.834961,6741.164063,6319.476074,6409.233887,7228.565918,5560.735352,0,0,0,6823.358398,7478.185547,7358.555176,9193.394531,6841.335938,8962.136719,null,9,"potential bp",null,null,299]
[268.03228222530294,841.6226671,7099.085449,7590.411621,7865.038086,5715.797363,4487.757813,3080.317139,4123.462891,5472.023438,7087.415527,6619.126953,7343.981445,9075.975586,0,0,0,3601.309082,6212.654297,5321.726563,4301.75,4408.848633,5202.592285,null,9,"potential bp",null,null,300]
[146.05784859301488,848.1283366,6577.335938,6615.228516,3979.847168,5896.806152,6308.921875,3464.928223,6207.133301,4807.799316,4150.135254,6314.260254,6025.458008,4157.666016,0,0,0,6068.893555,5571.599121,5069.075684,6321.089844,5038.647461,5555.282715,null,9,"potential bp",null,null,301]
[101.0266177000794,2396.77617,{"v":14100000,"d":"1.41E+07"},{"v":13700000,"d":"1.37E+07"},{"v":14500000,"d":"1.45E+07"},{"v":13700000,"d":"1.37E+07"},{"v":13600000,"d":"1.36E+07"},{"v":13400000,"d":"1.34E+07"},{"v":13900000,"d":"1.39E+07"},{"v":13700000,"d":"1.37E+07"},{"v":15100000,"d":"1.51E+07"},{"v":12900000,"d":"1.29E+07"},{"v":12800000,"d":"1.28E+07"},{"v":13000000,"d":"1.30E+07"},{"v":13700000,"d":"1.37E+07"},{"v":14200000,"d":"1.42E+07"},{"v":13500000,"d":"1.35E+07"},{"v":13100000,"d":"1.31E+07"},{"v":14300000,"d":"1.43E+07"},{"v":14700000,"d":"1.47E+07"},{"v":13900000,"d":"1.39E+07"},{"v":13900000,"d":"1.39E+07"},{"v":13100000,"d":"1.31E+07"},null,10,"bp",null,1,302]
[166.00566869199378,2396.787621,3968768,4201270.5,3882460.25,4052564.5,3906505.25,3829745,3369989,3773621.75,3996630.25,4505638.5,5053441.5,4327483,4009682,4486074,3812382.25,4415949.5,4438294,4197444.5,4244254,4408156,3901109.25,null,10,"potential bp",null,null,303]
[121.539935933783,2388.874767,4463774.5,4546086,4016196,3743834,3665838.25,4278932.5,4161699.25,3951495.5,3925338.5,4125104.5,3919629.75,3727699.5,4312911,3967501.5,3906871.5,4248575,4005450.5,4040359.25,4179828.75,3978513,3949703.25,null,10,"potential bp",null,null,304]
[150.02813021881857,2400.366199,611042.875,638220.6875,613689.5625,621674.75,611270.75,595996.0625,599406.8125,594737.125,595183.375,678306.75,621176.125,648315.25,651365.1875,678926.375,610500.3125,650896.375,637192.5625,622320,684872.6875,687744.25,624318.875,null,10,"potential bp",null,null,305]
[103.0228367017455,2402.306187,290084.3438,261872.3438,307174.125,301050.4375,303860.8125,310486.4688,329187.9063,294347.25,305050.5938,287540.7188,293598.3125,272942.2813,295314.9063,317848.375,340557.0938,302991.5938,295291.2188,290671.5625,305099.75,299217.9063,287238.0938,null,10,"bp|S34 isotope #1",null,null,306]
[117.07900657551109,931.1002749,{"v":13300000,"d":"1.33E+07"},{"v":11400000,"d":"1.14E+07"},9192270,{"v":11000000,"d":"1.10E+07"},{"v":13100000,"d":"1.31E+07"},7530868,{"v":14100000,"d":"1.41E+07"},{"v":13400000,"d":"1.34E+07"},{"v":10400000,"d":"1.04E+07"},{"v":10100000,"d":"1.01E+07"},{"v":11000000,"d":"1.10E+07"},{"v":11000000,"d":"1.10E+07"},2131.450439,3318.71582,3945.996338,{"v":10600000,"d":"1.06E+07"},{"v":10500000,"d":"1.05E+07"},{"v":12100000,"d":"1.21E+07"},{"v":12200000,"d":"1.22E+07"},{"v":13100000,"d":"1.31E+07"},{"v":13100000,"d":"1.31E+07"},null,11,"bp",null,1,307]
[181.07401410831912,939.5072998,5333346,4007661,3379802.75,4214028.5,5924153,2634571.75,6217128,5701647.5,3834161,4432971.5,4253095.5,4760447,2334.054199,0,1679.905273,4235491.5,4325755.5,5009737,5472647,5487957.5,5362372.5,null,11,"potential bp",null,null,308]
[71.07352360250782,928.3685974,2493279.5,2107997.25,1674097.625,1904585.125,2455084.75,1399202.875,2473228.25,2383131.5,1770521.5,1801569.25,1864316,2062863.5,729.8093872,0,777.4172974,1781652.125,1942737.375,2205640.5,2298319.75,2258242,2434005.5,null,11,"formic acid",null,null,309]
[197.0181290569051,928.4869961,1466388.625,1104097,890972.125,1290212.75,1645626.875,737149.0625,1797109.25,1572748.625,1118718.5,1237145.375,1276307.625,1345460.375,0,0,0,1022109.688,1149354.75,1321492.25,1419170,1400358.125,1443316.25,null,11,"potential bp",null,null,310]
[118.08226251041795,927.8169929,773536.1875,642600.875,522776,599047.9375,723449.5,411221.5,792467.875,756485.5625,579441.375,548265.625,580797.9375,626621,0,0,0,611559.8125,587880.5,683534.5625,697037.5,709444.375,723465.5,null,11,"bp|C13 isotope #1",null,null,311]
[182.07727622942042,936.9523349,514128.7188,387292.5938,329284.6563,414221.4688,570746.125,243863.0781,600391.375,552927.8125,360635.3125,425128.1563,400404.3125,447799.4375,0,0,0,394553.625,423624.625,482093.0625,538606.75,525823.3125,520573.625,null,11,"potential bp|C13 isotope #1",null,null,312]
[149.0511581264182,928.0553589,512114.3438,353532.3438,340588.5938,511187.5938,458255.75,480534.6875,490737.7813,450945.0313,356640.1563,445264,355850.0625,340202.8438,913.9216309,0,0,450417.5313,377838.375,424884.375,495505.1875,446174.7188,459791.125,null,11,"+/-S (sulfur compounds)",null,null,313]
[164.04746037403774,936.791331,409339.625,311265.9688,250226.7656,325687.9688,467710.8438,205236.5781,476288.0625,415338.6875,287032.9375,332448.4063,324375.7813,391593.0938,0,0,0,315516.625,339405.9375,391261.2813,426033.1563,405417.875,416687.75,null,11,"potential bp",null,null,314]
[135.06848848389748,937.435498,186014.5469,146942.375,118377.6641,159881.8125,211425.8125,84905.92969,227393.5,195883.2344,131303.9375,149876.0156,155458.0781,173835.5938,0,792.7270508,515.9862061,147825.5156,158393.6719,165447.875,191702.8281,192082.6406,190885.1563,null,11,"potential bp",null,null,315]
[199.01371901616747,927.8976576,112831.6016,74333.24219,56540.19531,89322.375,118514.2422,57458.30078,132393.25,107703.2891,83528.05469,96237.34375,84907.10938,87275.60156,0,0,0,65586.82813,76077.59375,94698.20313,98054.14063,102441.2969,95367.09375,null,11,"potential bp|S34 isotope #1",null,null,316]
[158.10553146519996,930.8322899,85719.85156,65154.26563,58448.23047,59161.04688,93501.01563,39092.92578,99649.33594,83708.57031,73063.08594,56567.47656,70191.16406,74899.95313,2239.398926,3020.017334,2768.544189,60650.76172,61051.79297,86361.16406,82383.67969,78218.48438,80223.75781,null,11,"2M+ACN+H",null,null,317]
[72.07680697752845,928.4703301,95414.83594,83843.40625,61446.67188,79565.71094,99135.6875,53690.72266,92624.76563,92107.5,67169.78125,68703.32813,76662.53125,86278.4375,0,0,0,67550.38281,74715.50781,84248.9375,91624.33594,84828.15625,87710.57031,null,11,"formic acid|C13 isotope #1",null,null,318]
[150.03171642024967,926.3186981,80641.57813,65535.71094,46271.05859,73879.47656,69591.33594,52304.02734,73592.45313,71941.23438,69294.02344,67263.92188,68273.92188,58017.32031,1159.963135,0,1165.272461,70820.28906,70322,68776.53906,84607.41406,72478.27344,65566.98438,null,11,"potential bp",null,null,319]
[198.02125478984516,928.1586609,60502.04297,45634.24219,35795.39844,44828.29688,62361.74609,32329.54883,79029.5625,63147.97656,44733.70313,47859.95703,48252.05859,51360.18359,0,0,0,39945.23047,46542.50781,46516.36719,52958.05078,51771.30859,54551.70313,null,11,"potential bp|C13 isotope #1",null,null,320]
[179.99148246331134,927.4219971,56373.39453,38039.77734,34517.69922,46163.47656,62069.87891,29617.62695,63776.69141,61333.37109,40393.37109,49077.61328,43486.72656,58804.91797,0,0,0,38969.20703,43171.3125,44551.96484,54621.16797,53426.46484,50327.48438,null,11,"potential bp",null,null,321]
[170.54501693967117,932.6843363,46739.53125,42198.19922,42347.05078,41568.42969,49005.78906,39628.625,44831.13672,42635.46094,43415.05859,43590.48047,44566.82813,34790.50781,0,0,0,45851.30078,46382.98047,47175.61719,51807.15625,51898.65625,46565.47266,null,11,"potential bp",null,null,322]
[119.08308464151547,928.401001,41577.91797,33049.65625,28714.85156,35296.83203,40395.41016,24811.64453,40524.54297,42794.14844,33533.71875,29327.20313,35674.02734,34990.22266,0,0,0,32408.92188,38182.28516,38894.29297,38683.01172,47081.39453,42995.01953,null,11,"potential bp|N15 isotope #1",null,null,323]
[119.0830854415159,931.2310011,41577.91797,33049.65625,28714.85156,35296.83203,38531,24811.64453,38850.36328,38860.78125,33533.71875,29327.20313,35674.02734,34990.22266,0,0,0,32408.92188,32421.60352,37844.35547,38683.01172,37742.63672,37821.67188,null,11,"potential bp|N15 isotope #1",null,null,324]
[173.03140772746383,934.6859979,13210.25195,19809.58008,23646.94922,15219.34473,23175.21289,22934.12695,34278.18359,29612.22852,29436.06445,38832.47266,25317.60742,24941.29492,0,0,0,19828.1543,19754.76758,21823.41992,25014.05859,20313.31641,19787.34766,null,11,"potential bp",null,null,325]
[118.07584500700419,928.2346632,30241.30078,25460.3457,22786.09375,27041.69141,36248.47266,17371.93359,34118.375,32166.67773,24888.0625,26161.92969,24807.57227,27788.53516,0,0,0,24203.5293,26992.33789,31357.70313,31645,29978.83594,29047.60938,null,11,"bp|N15 isotope #1",null,null,326]
[199.03664271902434,931.9389988,30505.39258,21397.66602,15366.43164,29227.34375,27409.04492,17276.89063,29915.88281,25832.95117,19888.77539,35151.17188,27829.49609,16612.31445,0,0,0,33715.67969,24391.13672,25821.92969,27955.60742,28574.70703,22728.28711,null,11,"potential bp",null,null,327]
[118.08512261193933,929.8493279,15022.5,15363.97266,11103.96094,12277.94434,34926.01563,12137.96777,19548.58203,17220.13867,17244.59961,11927.14355,12002.46484,14761.06348,0,0,0,14266.27539,11171.95605,15008.93066,17671.2832,16132.11328,16478.89844,null,11,"potential bp",null,null,328]
[151.04932082355296,932.2439948,9654.256836,16419.99219,19281.91797,10334.20215,24565.41211,18432.24219,30316.86328,29060.56445,25510.51953,21254.5,21355.54102,34810.95313,0,0,0,15694.92676,14997.95508,20799.5625,27760.46289,29174.08008,25972.16016,null,11,"potential bp",null,null,329]
[165.05068319337354,937.1196628,27445.5918,20776.8457,17562.64648,24331.54297,28365.77148,14614.55469,33744.62891,30815.95898,20562.39648,20394.80078,26860.02734,22929.41211,0,0,0,21247.72266,22013.75,24115.76172,31939.35156,29535.11719,27455.97461,null,11,"potential bp|C13 isotope #1",null,null,330]
[183.07796484425415,936.6206631,20916.88281,17473.97461,13336.08887,15445.67676,24303.68945,9532.90625,24841.83789,23297.70898,14599.54492,17347.68555,16702.67773,18452.55859,0,0,0,20321.67773,18776.15039,19963.73242,22718.49805,24521.18555,21044.88281,null,11,"potential bp|O18 isotope #1",null,null,331]
[262.0664879581926,936.2583381,24781.96484,19657.16406,12295.50391,20544.94141,18462.66406,15520.65137,24656.81055,22262.52344,13731.52148,17879.75977,16986.63477,24799.58594,0,0,0,15450.04004,15530.98145,15422.25977,15347.6875,15588.66504,16953.52148,null,11,"potential bp",null,null,332]
[107.97051052880032,927.982666,19080.42773,15604.02148,11077.5498,17047.35156,22350.07813,9749.748047,18178.24609,16921.49805,11525.70801,15697.88574,13426.7998,17091.19922,0,0,0,10343.07422,14268.4541,15509.46191,15988.35547,16768.88477,20305.77344,null,11,"fragment?",null,null,333]
[142.04301226691595,929.8923306,17689.35352,17067.10742,13952.64844,19525.62305,16274.00781,15750.3584,17966.11133,18524.68164,14840.36914,17493.39844,15589.76367,17449.73438,0,0,0,19763.67578,16510.23047,18240.88281,21127.62891,19306.41406,16499.11719,null,11,"potential bp",null,null,334]
[218.9998554216367,928.1593391,16631.77148,18332.41211,6453.917969,17652.39063,18516.10547,5505.972168,16506.89648,15884.95215,10186.90234,16723.80469,14693.62207,12766.14746,0,0,0,14599.52246,15298.88086,14586.66699,15451.38281,15087.25098,14742.01953,null,11,"potential bp",null,null,335]
[122.03655459288748,931.4235808,14465.84375,12308.90332,5005.491699,9266.365234,17586.43164,3519.179932,14952.33984,17476.56641,7204.275391,11594.44531,10461.29883,12790.12207,0,3543.135742,0,11624.39941,13234.81836,15080.10742,15306.14355,13799.80078,15978.36719,null,11,"potential bp",null,null,336]
[230.0190548929711,927.8119948,10680.71777,9011.681641,6785.643555,12417.37695,9678.600586,7383.513184,14211.66211,8758.43457,9504.62793,8583.779297,12980.13867,10498.60352,0,0,0,7926.314941,9222.99707,7316.819824,8553.400391,7185.422363,7943.14209,null,11,"potential bp",null,null,337]
[119.08509354257892,927.8173353,12920.83887,9488.111328,7805.433594,9984.282227,12752.00098,5264.65918,12254.06543,12847.9541,7886.624023,8282.882813,10386.23828,10251.90723,0,0,0,6810.658203,12755.19238,11991.81445,10338.67871,14143.63086,13064.88867,null,11,"bp|C13 isotope #2",null,null,338]
[71.05703829543027,930.4103394,13368.07422,12359.34375,10084.2373,10403.96191,12479.36621,7582.682129,11879.47852,13605.10156,10702.99707,9385.522461,10403.58398,7513.171387,0,0,0,10249.84375,10667.61816,12700.29102,12380.0625,12182.09766,11359.3877,null,11,"fragment?",null,null,339]
[146.03668988413133,938.6382853,10310.58887,8599.494141,5740.790039,7631.841797,12187.72754,5014.119629,11789.80273,9709.893555,7043.732422,8100.307129,6843.217285,8624.484375,784.0515747,751.9254761,672.7197876,8523.669922,9661.724609,9615.458984,9346.834961,9784.401367,11805.14648,null,11,"potential bp",null,null,340]
[507.3566299992001,925.2419942,11157.94824,6246.05127,2846.198975,6070.505859,10526.96973,1059.223999,10884.26855,9554.047852,5139.530762,5331.5,4862.753906,6382.961426,0,0,0,4824.544922,5283.195313,6644.825195,11011.48926,8113.279297,8010.057617,null,11,"potential bp",null,null,341]
[457.24660223757735,923.0424625,10807.94922,5387.841309,1900.687622,6093.483887,11061.4043,0,10752.14844,8285.410156,4761.40625,5157.882324,5607.891602,5986.759277,0,0,0,4507.010742,5771.813477,8563.686523,8942.009766,8440.568359,8263.8125,null,11,"potential bp",null,null,342]
[443.08003924906035,924.3806593,7700.928711,4632.97168,3384.705566,6291.844238,8229.62793,5072.099609,8780.207031,8243.708008,3368.927734,7504.513672,7827.742676,5040.988281,0,0,0,5454.665039,6286.702637,6515.833496,9420.040039,7607.602539,8806.005859,null,11,"potential bp",null,null,343]
[445.07707665252474,925.440996,6667.887207,5763.580078,4963.005859,6457.183105,6143.325195,4030.32251,8085.052734,7849.808105,4529.196777,5885.758789,5409.533203,5163.322266,0,0,0,5089.23584,6620.070801,6300.733398,8340.126953,3697.306152,7421.919434,null,11,"potential bp|N15 isotope #2",null,null,344]
[159.1089890184593,930.5899997,6338.442871,4868.435547,4850.974609,4091.958984,5193.524902,3106.583008,7951.651855,3905.56665,4652.346191,4210.393555,5127.206055,7224.842285,0,0,0,4476.324219,5698.703613,6033.677246,7151.041992,7613.239258,5157.466797,null,11,"2M+ACN+H|C13 isotope #1",null,null,345]
[200.01699103864036,928.9763353,6263.057129,3240.30957,2365.546631,3216.04126,5669.074707,2178.736084,7098.607422,5241.170898,3569.319336,3256.70166,3464.170166,5598.943848,0,0,0,4005.149658,4003.100342,4793.06543,5174.45459,5180.451172,4794.628906,null,11,"potential bp",null,null,346]
[150.97616409474375,929.3813273,5539.161133,4649.703125,3233.623047,5553.394531,6364.99707,2060.761963,6842.238281,4671.827637,4291.305176,5235.919922,4911.199707,5384.415039,0,0,0,3798.350342,3738.580566,3521.712158,4302.647461,5222.569336,4148.296875,null,11,"potential bp",null,null,347]
[72.07054720478844,932.5933397,5379.07373,6635.926758,3570.324951,4096.660645,3612.168701,2195.082031,2802.720459,6710.013672,4363.987305,4011.873779,4616.045898,4480.011719,0,0,0,5494.95166,4418.456543,4050.992676,4139.919434,3773.99707,2859.897705,null,11,"formic acid|N15 isotope #1",null,null,348]
[165.0648644978463,924.2543335,3732.980469,3726.494873,2535.999512,3107.29126,4621.928223,2836.149902,4045.339111,5995.836426,3163.262939,2594.894287,3395.4021,3644.202148,0,0,0,2686.548096,3288.483154,3330.046631,3417.704346,3976.881348,4435.854004,null,11,"potential bp",null,null,349]
[101.02661940008034,2424.65189,{"v":11800000,"d":"1.18E+07"},{"v":11700000,"d":"1.17E+07"},{"v":11500000,"d":"1.15E+07"},{"v":11900000,"d":"1.19E+07"},{"v":11100000,"d":"1.11E+07"},{"v":11400000,"d":"1.14E+07"},{"v":12000000,"d":"1.20E+07"},{"v":11900000,"d":"1.19E+07"},{"v":13300000,"d":"1.33E+07"},{"v":11200000,"d":"1.12E+07"},{"v":12000000,"d":"1.20E+07"},{"v":10900000,"d":"1.09E+07"},{"v":13200000,"d":"1.32E+07"},{"v":12800000,"d":"1.28E+07"},{"v":11800000,"d":"1.18E+07"},{"v":12200000,"d":"1.22E+07"},{"v":13000000,"d":"1.30E+07"},{"v":11800000,"d":"1.18E+07"},{"v":12500000,"d":"1.25E+07"},{"v":12100000,"d":"1.21E+07"},{"v":11200000,"d":"1.12E+07"},null,12,"bp",null,1,350]
[121.539937833784,2425.588077,3115622.75,3077302,3045867,3387594.25,2906579.25,2575745.75,3235336.5,2996581.5,3228379.25,3156256.5,3465404.25,3310940.75,3475228.75,3290292.25,3176168.25,2959916.5,3480101,2963536.75,3247107.5,3189061.25,3604675.5,null,12,"potential bp",null,null,351]
[122.04152369547631,2423.131417,371923.8125,354362,327404.7188,356637,327237.5313,336625.3125,314314.125,323405.0625,295709.5313,338402,346435.5625,364299.5625,371720.0938,349466.4688,394238.4688,355299.0938,347167.8438,334112.2188,379301.5625,362280.4063,322669.5313,null,12,"potential bp",null,null,352]
[136.0386498399913,579.1271634,9767185,8209274.5,6613976,8851192,{"v":10200000,"d":"1.02E+07"},5225403,{"v":10400000,"d":"1.04E+07"},9274570,6986926.5,8750705,7927110.5,9273621,0,0,0,9527311,{"v":10400000,"d":"1.04E+07"},{"v":12400000,"d":"1.24E+07"},{"v":11400000,"d":"1.14E+07"},{"v":12200000,"d":"1.22E+07"},{"v":12600000,"d":"1.26E+07"},null,13,"bp",null,1,353]
[272.07716696852395,580.0799425,475635.2188,411235.4063,379633.0313,471892.3438,558024.4375,263117.4688,533494.8125,515410.7188,369701.5,488078.4375,412233.7813,425400.5938,0,0,0,563461.375,571676.875,717498.8125,659924.3125,784040.4375,775113.9375,null,13,"2-mer",null,null,354]
[137.04180360719096,579.1286112,543002.25,458189.25,370551.4063,493676,586467.75,286210.6875,577345,510573.0938,390273,468613.9375,436987.2188,514956.3438,0,0,0,532872.4375,569413.625,691174.8125,640862.75,651856.9375,679760.625,null,13,"bp|C13 isotope #1",null,null,355]
[175.06679156393787,570.8239475,185071.1875,106379.9063,98655.125,168075.5,117138.7188,92041.23438,180832.1406,94707.5625,68945.58594,138145.7656,106593.7109,80580,0,0,0,202085.0781,248415.3438,289134.3125,304406.25,306041.0625,310568.5938,null,13,"potential bp",null,null,356]
[519.3326932824116,583.7076145,65475.59375,65299.34766,52788.43359,65125.96094,78543.94531,74058.52344,43042.1875,61621.38281,59480.88281,62021.99219,57056.78516,92650.30469,0,0,0,47827.26563,67046.875,85329.69531,102997.8828,111983.0313,124738.8672,null,13,"521.35-H2",null,null,357]
[177.06505876740138,578.431722,98224.89844,73123.09375,46487.02734,83801.53906,79075.15625,33605.64844,90312.04688,65922.38281,53082.74609,74456.03906,71756.64063,75367.07813,0,0,0,65690.9375,84537.75,83891.88281,75748.35938,82081.98438,76553.58594,null,13,"2M+ACN+H",null,null,358]
[519.3327021824156,581.3919983,65475.59375,65299.34766,52788.43359,65125.96094,78543.94531,74058.52344,52959.85156,68649.46875,59683.82813,62021.99219,57056.78516,80327.26563,0,0,0,47827.26563,63207.67578,75193.3125,85983.11719,89241.70313,95393.10938,null,13,"521.35-H2",null,null,359]
[523.36417785412,580.9473202,36697.65625,15969.58496,15129.15137,46728.20313,16800.51953,10286.96875,55528.89063,18347.60742,14021.33887,30522.77539,15869.75,45936.23438,706.5652466,0,0,31663.06445,46242.85938,51934.48828,60900.39063,61924.14453,73469.14063,null,13,"521.35+H2",null,null,360]
[273.0802493523573,580.1717224,36827.67188,34447.49219,30704.59961,39006.30078,55156.47266,22989.31055,47422.92188,40580.76953,32860.96094,39787.33984,36018.07813,36546.72656,0,0,0,50016.08984,50013.57422,54681.71484,60152.00781,66782.10938,70779.88281,null,13,"2-mer|C13 isotope #1",null,null,361]
[521.3490796076167,580.4360589,14153.9834,16199.36426,9325.535156,13135.37793,20092.86133,10772.05176,11841.76367,18069.28125,9903.443359,10957.36133,14182.17383,13945.1709,0,0,0,13628.43164,18279.14648,32647.8125,32513.65039,31316.28906,37451.39063,null,13,"523.36-H2",null,null,362]
[521.3490237075907,578.7148878,16731.89648,16594.35938,9325.535156,13135.37793,20092.86133,10772.05176,11841.76367,18069.28125,9903.443359,10957.36133,14182.17383,13945.1709,0,0,0,13628.43164,18279.14648,32647.8125,32513.65039,31316.28906,37451.39063,null,13,"523.36-H2",null,null,363]
[520.3361818401658,584.0741645,18271.84375,19004.32227,16222.78223,17751.41602,23210.2832,20246.9082,14496.68164,18062.25391,17499.41602,18377.04883,13400.73242,24245.73438,0,0,0,12718.08789,17041.70703,20962.68359,28046.08008,27803.72266,30759.49219,null,13,"522.35-H2",null,null,364]
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[543.3326190086883,576.3179321,9727.467773,4079.802002,0,8034.818359,3974.683105,0,6725.879395,3585.493408,0,5378.285156,2912.62915,0,0,0,0,6773.652344,8958.737305,12119.18945,12431.34473,15483.7627,16955.08789,null,13,"545.35-H2",null,null,367]
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[176.06999701956912,571.3084954,11141.13867,6741.795898,6092.98291,9106.396484,5320.916992,5913.293945,9044.162109,6353.865234,4297.645996,8389.416992,6227.21875,5078.156738,0,0,0,11947.35059,12650.5459,16788.26758,16115.1377,16087.51074,16504.16016,null,13,"potential bp|C13 isotope #1",null,null,369]
[152.03338430828254,583.0452813,6253.480469,8496.775391,8305.40332,8796.606445,7704.256348,7957.831543,9976.085938,10511.77734,11640.55078,8109.795898,10505.06738,10067.10449,0,0,0,8940.959961,5284.870117,9075.548828,10003.65332,8389.772461,8105.815918,null,13,"oxidation/reduction",null,null,370]
[522.3521581759837,581.3461677,5684.11084,5301.199707,2771.087402,4398.055664,4952.629883,4117.779785,4426.65332,5399.04541,3549.402344,3539.985596,3379.842285,5018.843262,0,0,0,4073.186768,5734.415039,8353.717773,8403.466797,10013.26758,10061.30957,null,13,"524.37-H2",null,null,371]
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[545.3483146555357,581.0022507,3701.800781,2021.897827,0,4186.834961,2531.942871,1526.385376,3914.652588,1951.169678,0,2606.831299,2944.105225,2621.365723,0,0,0,3461.776123,6291.615723,6499.719238,8104.109863,7691.773926,9591.819336,null,13,"543.33+H2",null,null,373]
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[138.03897176708625,578.6967807,4422.746094,5465.071289,5525.060547,5504.137695,6258.567383,2899.716553,6259.598145,5112.226074,4308.352539,6082.200684,5436.561523,5906.038574,0,0,0,5471.796387,5706.147461,6676.371094,7587.395508,6911.128906,7550.901367,null,13,"potential bp",null,null,375]
[178.0683838115281,577.4536099,7283.239746,4945.909668,3463.396973,6200.946289,6043.765137,2805.150146,6312.088379,4467.911621,3882.104736,4814.30957,4837.518555,4898.1875,0,0,0,4521.633789,5441.844238,6584.632324,6590.481934,5541.391602,5894.678223,null,13,"2M+ACN+H|C13 isotope #1",null,null,376]
[131.0946851736566,822.9123366,{"v":11700000,"d":"1.17E+07"},9292836,8670590,8373083.5,{"v":10900000,"d":"1.09E+07"},{"v":12000000,"d":"1.20E+07"},{"v":10900000,"d":"1.09E+07"},{"v":10500000,"d":"1.05E+07"},{"v":10300000,"d":"1.03E+07"},7674479,9134616,{"v":11300000,"d":"1.13E+07"},0,0,0,8014783.5,8545276,9053352,{"v":10600000,"d":"1.06E+07"},{"v":11700000,"d":"1.17E+07"},{"v":11200000,"d":"1.12E+07"},null,14,"bp",null,1,377]
[85.08908331497761,822.5759989,1818064.25,1463514.25,1325350.25,1240262.75,1763732.125,1873834.375,1661026.625,1684037.875,1534482.75,1229080.25,1336428.75,1785401.75,0,0,0,1231165.25,1354075.125,1450783.375,1713711.375,1782623.625,1665656.125,null,14,"formic acid",null,null,378]
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[202.04528597035264,817.1206665,192024.4219,69688.875,117296.9609,145854.9688,168842.2969,107782.4531,155488.8125,194239.5625,142988.0313,140599.8125,169310.1406,157554.1406,0,0,0,158845.5313,146096.4844,173076.5938,158942.0313,87694.92969,166099.4375,null,14,"potential bp",null,null,380]
[86.09242174568034,822.8440009,104223.3438,82341.03125,70291.41406,65255.04688,92544.5625,105014.1016,81410.84375,80912.53125,77422.25,64477.36328,71341.52344,89754.89844,0,0,0,67297.45313,68793.53125,76627.63281,87122.89063,85600.27344,97016.15625,null,14,"formic acid|C13 isotope #1",null,null,381]
[172.12113407980277,823.7857955,58438.8125,52664.28906,37130.3125,37839.46875,61392.64063,55990.85547,65379.20313,50652.67578,49085.61328,34326.52344,43431.98047,60396.27344,0,591.4966431,0,34724.28516,53476.45703,54120.33203,53836.75391,58376.37109,52109.41797,null,14,"2M+ACN+H",null,null,382]
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[262.0170797632003,822.9930013,10128.19336,11728.69824,10490.71387,9803.327148,11943.54199,7016.842773,13801.45508,12114.41602,10897.63379,8818.023438,9188.336914,11124.63867,0,0,0,9646.362305,8082.375977,14136.59766,11897.81934,13229.18652,13073.51465,null,14,"potential bp",null,null,384]
[226.07170862275984,827.1239963,12159.55078,11039.07422,5600.541016,8336.431641,9852.624023,3331.203857,13221.69531,10176.00293,7634.70752,8274.199219,8652.385742,12831.72168,0,0,0,10151.15332,10399.10547,11455.8125,12328.60352,13587.93066,10067.99219,null,14,"potential bp",null,null,385]
[204.07759968147582,826.7156677,9309.716797,8360.453125,7842.214355,8412.501953,9154.336914,8402.388672,9842.261719,9449.469727,8994.838867,7836.958984,8031.265137,8531.708984,0,0,0,7622.375488,8990.924805,9154.115234,9618.463867,9895.279297,9412.821289,null,14,"potential bp",null,null,386]
[276.082113898824,829.5476617,5977.052246,6785.893066,6712.407715,4577.685547,6111.495605,6080.971191,6287.090332,6914.72168,6397.770508,4739.020996,6861.746094,8001.367676,0,0,0,3885.923096,4176.980957,4593.051758,4531.569336,5835.033203,4571.312988,null,14,"potential bp",null,null,387]
[175.05835816176432,828.5456645,5403.044922,5103.395508,4239.025879,4931.489746,5397.812988,3890.642578,5859.034668,5231.791504,4589.410645,6122.634766,6054.815918,5442.269531,0,0,0,4489.405273,4780.020996,4756.882813,7278.948242,5399.512207,7096.663574,null,14,"potential bp",null,null,388]
[173.12454015253294,827.4980028,4675.411621,3907.227539,2668.967041,3109.361572,4764.794434,4536.311523,6286.25293,5328.698242,3999.004883,2861.922607,3453.324707,4560.750977,0,0,0,3296.004395,4514.868164,3540.851318,4648.03125,5713.635254,4053.259521,null,14,"2M+ACN+H|C13 isotope #1",null,null,389]
[702.5677227736902,518.6003675,9678490,7604480.5,5266866,6253036.5,6593322.5,5434395,7078393.5,6703123.5,5842393.5,6358758,6244366.5,6772660.5,4993.163574,0,0,4631794,5032902.5,4379460.5,3434923.25,2944763,2370670.5,null,15,"bp",null,1,390]
[703.5707880203469,519.0768947,4372286,3304970.5,2283295.5,2782642.75,2924962.25,2365535.75,3110345.5,2965272.75,2590035.5,2839294,2837556.25,3010671,2145.475342,0,0,2060791.875,2193094,1902754.875,1517556.375,1274834.25,1056313,null,15,"701.55+H2",null,null,391]
[704.5748208748842,517.3054272,1459644.625,814854,496041.7813,730263.0625,630558.625,514630.0625,1036366.313,655845.8125,534796.0625,647137.8125,654035.75,644129.75,5901.911133,4645.376953,4143.651367,481276.6563,508153.5313,427782.9063,320199.5938,261728.875,210206.0156,null,15,"701.55+H2|C13 isotope #1",null,null,392]
[716.5830802339933,513.5525352,1137216.125,924637.25,777380.375,659298.4375,886953.4375,876495.125,779789.0625,818303.0625,902237.3125,690141.875,824563.375,1018549.563,511.2966003,0,0,502766.0625,549357.375,431245.8438,302024.0313,226351.8594,175386.7188,null,15,"714.57+H2",null,null,393]
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[342.27879833554323,521.9720527,697188.625,630039.0625,318401.3438,407615.75,318046.625,253743.4531,355881.625,363108.4063,231547.8281,350783.7188,367298.25,217021.6563,0,0,0,246577.8125,348270.6875,340215,268274.25,196299.2969,185178.2344,null,15,"fragment?",null,null,395]
[717.5864191080955,513.3223368,472919.5,378430.5,301428.625,281748.8125,349173.9688,355767.0625,312915.7188,345075.0625,354602.3125,286283.7813,328825.9063,421732.0938,0,0,0,203067.0938,227170.3594,182587.8281,126014.0469,96861.63281,76945.71094,null,15,"715.57+H2",null,null,396]
[351.28398094424523,522.9183824,367685.5313,340319.9688,149504.4063,211427.5156,174692.5156,142134.0156,191500.4375,185147.875,50278.76563,169213.1875,192275.9844,106019.6016,0,0,0,133974.0469,180778.2813,166815.1406,145821.0938,92910.08594,82523.45313,null,15,"fragment?|S34 isotope #1",null,null,397]
[689.5556698769889,523.1878323,323576.5313,197153.3281,102385.2109,182367.0469,174768.4375,113654.1016,202122.8281,190151.125,110202.3984,212702.4688,157083.7813,126939,0,0,0,109599.4531,144656.7656,132851.0625,123757.3047,105041.7891,81924.72656,null,15,"686.53+H2|C13 isotope #1",null,null,398]
[700.5524930166783,517.3301646,276397.5625,192845.9531,125359.7969,154692.1719,159249.3125,131803.625,183755.6563,177932.7344,130230.0781,151979.9063,145821.1094,165476.75,0,0,0,114276.9844,123210.7891,146984.2344,129789.2188,136998.75,123522.75,null,15,"double bond",null,null,399]
[351.78568162227987,521.6494988,154924.8281,148819.2813,66615.46875,78160.65625,79088.47656,68219.39063,81602.17188,67759.47656,43414.30078,62222.70703,80996.29688,41659.49609,0,0,0,42052.33594,75289.3125,64938.24219,47802.51563,36139.66797,35623.25781,null,15,"multi-charged (2)|C13 isotope #1",null,null,400]
[701.5567038720704,519.2062819,114131.1328,82269.11719,57971.5,64925,71834.14844,49122.93359,78808.51563,74394.78906,53599.94922,64997.53125,67142.91406,67804.76563,0,0,0,53200.89453,55527.30078,59176.32031,55890.55078,58236.01563,50557.98438,null,15,"703.57-H2",null,null,401]
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[398.7569178229294,516.8994361,61409.63281,66705.5,66081.59375,56705.09375,83853.875,69343.33594,61274.40625,83743.75781,61336.23828,60822.72656,67775.40625,49876.82422,0,0,0,57265.38672,81286.24219,57309.16797,53233.66797,53338.64844,27858.56641,null,15,"fragment?",null,null,403]
[349.28658663748416,516.8907284,66845.72656,63077.91406,31820.44922,41496.9375,26205.59766,39015.45703,27724.66602,35719.32422,35617.32422,26044.10547,39464.56641,30760.53125,0,0,0,22779.91211,30780.51953,29032.37695,20703.97266,16830.24609,13267.25391,null,15,"fragment?",null,null,404]
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[734.5939322206211,524.8606093,61403.59375,41488.74219,35683.59375,37126.35156,42933.67578,37078.77344,39280.10156,39420.11719,34653.57031,41777.42578,40690.95313,44806.13281,0,0,0,23935.52539,31154.0957,20310.32031,13625.34277,10671.50391,8796.106445,null,15,"methanol",null,null,406]
[343.2820491719762,520.6307746,59335.57422,60613.85547,23121.60742,42440.95313,25836.99414,22564.73242,33116.85156,28929.62305,20966.63672,33176.69922,33111.31641,19264.87695,0,0,0,22093.2207,34481.07031,32376.00391,23882.94141,17229.43359,14829.77246,null,15,"fragment?|C13 isotope #1",null,null,407]
[722.5844887211794,527.4816725,53909.03906,36834.89844,23525.12695,32309.18359,41234.89453,28964.51953,40432.11328,41297.82031,28336.20703,41368.53516,35452.46484,27009.83984,0,0,0,23134.98438,30359.25391,20868.53516,14939.875,9624.012695,8144.552734,null,15,"potential bp",null,null,408]
[399.2586169636183,517.848448,31533.42969,33427.58984,32316.375,32732.59961,46617.32031,35159.55078,35747.03906,45863.59766,29662.92773,27578.72852,28789.04688,20361.89844,0,0,0,29276.24414,34253.35156,30193.43359,24111.27148,21399.71289,16456.37109,null,15,"fragment?",null,null,409]
[702.6843607879396,517.3074443,46413.89063,35714.96484,23936.66016,29160.08984,28062,24795.41602,34153.42578,29982.41992,28340.16602,25703.63672,30320.69336,31842.38867,0,0,0,17672.45508,24118.80273,20068.41797,15107.0918,13596.98438,11451.15234,null,15,"centroid artefact",null,null,410]
[358.2918213916915,516.0452186,41885.51953,45418.74609,21805.52734,19185.39844,19115.38672,23022.0332,19928.58203,22797.91406,15475.15137,16459.23828,23565.05469,14822.01367,0,0,0,17148.50781,18564.5293,14236.57324,14897.88477,8698.109375,8789.172852,null,15,"fragment?",null,null,411]
[183.06617614175636,520.9844971,40322.75781,30336.48242,18051.62891,22739.83594,19980.14648,16876.64844,21858.39063,20909.38477,15751.15332,20463.63867,21770.78711,15000.95117,0,0,0,16091.23633,15997.88965,17936.43945,14736.04004,13661.09277,12080.20215,null,15,"fragment?",null,null,412]
[677.5564393733538,515.696284,24193.30078,33117.10156,12700.63184,14008.94727,28895.6543,15261.92676,17857.41016,23022.00781,14853.51855,6355.089844,15505.26563,12006.83398,0,0,0,11889.46875,11688.85449,11752.33203,10587.25,7411.047363,8660.834961,null,15,"fragment?|C13 isotope #1",null,null,413]
[344.27619961111367,523.8251105,31463.07422,24147.77734,9205.744141,18116.16602,9422.020508,10624.5498,15442.53223,14608.20605,7000.200195,14728.91699,12574.72852,9212.086914,0,0,0,9382.949219,13183.05957,12990.31055,12326.2207,9826.444336,8088.998535,null,15,"fragment?|N15 isotope #2",null,null,414]
[735.597542855666,523.0923394,31364.01172,18390.88086,16148.24414,17939.17773,18483.99609,18153.65625,17911.75,19804.29883,17669.08789,16802.02734,15759.60547,22369.09766,0,0,0,11244.31738,13233.71582,9351.945313,6962.15625,6235.299805,3972.452148,null,15,"methanol|C13 isotope #1",null,null,415]
[335.77252979828023,526.4428338,28024.45313,17743.375,9040.574219,15911.14258,11184.45703,6643.455566,12255.71094,11621.7998,6476.75293,15884.92676,9237.666016,8400.075195,0,0,0,9771.609375,11253.33887,11943.5166,10844.62598,7743.485352,7136.914063,null,15,"fragment?",null,null,416]
[748.6078477066852,519.788063,17048.35352,17883.89648,22116.23047,9342.016602,13376.41992,20177.50781,12733.02344,12183.82031,22460.44336,9267.335938,14077.73535,27868.9082,0,0,0,9029.232422,9113.087891,3963.448242,3035.911865,0,0,null,15,"potential bp",null,null,417]
[714.5680913689893,512.9623379,21712.04492,21859.34766,17222.01367,14971.19629,18905.91016,19389.41406,16875.75586,19059.39063,18715.38672,14594.67969,18295.82813,23151.94141,0,0,0,13143.52441,16223.23535,15577.00488,9045.616211,12323.19336,9450.399414,null,15,"716.58-H2",null,null,418]
[352.2859727009629,524.1592746,16988.5625,19071.88086,16570.56641,15502.33789,14647.66504,9175.516602,11811.08496,12445.9502,13320.56738,15715.53418,22125.1875,14109.96094,0,0,0,10774.86523,10006.07324,12640.96094,12057.90723,9322.024414,5720.725586,null,15,"multi-charged (2)|C13 isotope #2",null,null,419]
[341.27101790154234,521.2801666,21778.63086,14244.98633,8087.767578,10696.21777,8362.217773,9595.416016,9858.457031,11228.53711,7212.711914,8379.335938,10392.40137,7793.520996,0,0,0,7575.119629,9746.515625,10999.18066,12550.75781,9118.292969,12552.15137,null,15,"fragment?",null,null,420]
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[715.5693819909095,514.7203386,12837.8916,8383.995117,9839.283203,6296.855469,7159.407715,5801.604004,6891.517578,7930.608398,10976.86035,7498.95752,9439.932617,10598.55664,0,0,0,4830.484375,6465.125,6303.276367,5027.644531,5575.081543,4659.166504,null,15,"717.58-H2",null,null,424]
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[716.5404640724299,516.9753876,10524.29883,8792.259766,8181.049316,7053.489258,7722.063477,8489.386719,9664.038086,7056.186035,6958.106934,8020.013672,6278.971191,10144.72461,0,0,0,4883.953125,5395.314453,4872.413086,5047.203613,4085.695801,3011.908447,null,15,"potential bp",null,null,431]
[686.5346258878019,520.4928843,7834.306152,6852.844727,4330.900391,4824.617676,5463.804688,4217.271484,6558.425781,3907.958252,4064.061768,4258.467773,4336.449707,5742.248047,0,0,0,4438.56543,4200.51709,4192.569824,5306.567383,3705.710449,3296.1521,null,15,"688.55-H2",null,null,432]
[238.09886875725516,1479.219998,6850632.5,6135395.5,4680892,8212080,8090596,3912492.5,7348988.5,7438667.5,5828061,9574172,6830494.5,7274880,0,0,0,9483909,6822406,7478397,7555080,7630901.5,7750065.5,null,16,"bp",null,1,433]
[260.08081295610344,1479.437236,1532188.125,1517558.25,1176584.875,1827897.5,1808557.75,1057578.375,1639314.25,1585453.375,1332383.125,1931095.5,1522472,1625045,0,0,0,1836632,1553707.5,1687851,1759018.375,1835067.875,1562124.375,null,16,"2M+Na",null,null,434]
[239.10196241279112,1480.352214,593899.9375,459919.75,399066.875,705849.0625,499828.4063,341703.625,608147.9375,690569.75,501787.5625,765668.8125,579117.75,628428.375,0,0,0,631872.4375,598536.5625,624645.9375,650321.3125,646739.0625,626941.125,null,16,"bp|C13 isotope #1",null,null,435]
[282.06271517349575,1475.919434,564148.25,546020.0625,514573,582487.125,627481.875,460485.4688,584705.125,577193.0625,526636.25,604132.375,556914.9375,591128.8125,0,0,0,594969.6875,571458.9375,606474.75,638340,627285.5625,570738.1875,null,16,"potential bp",null,null,436]
[240.0943863656983,1478.626655,288087.75,258457.6094,188446.0938,325381.2188,391902.0938,175845.875,346903.875,299835.4688,239495,369997.6563,297724.8438,323148.1563,0,0,0,343989.0313,293681.3125,323775.7188,306852.5313,321258.875,347378.0313,null,16,"halogen (F) exchange (hydroxy)",null,null,437]
[498.179348024451,1473.494995,186775.6563,181100.9375,99959.53906,249722.7188,232483.7969,120329.0859,241478.2031,243072.7656,146644.7969,310005.6563,180434.9531,248319.5313,0,0,0,313839.25,196240.3594,223129.3906,224160.3906,251935.2031,223879.375,null,16,"potential bp",null,null,438]
[542.1434164886296,1476.330546,163423.5625,133650.3594,100585.2891,189570.3125,185396.9219,78832.51563,155460.8125,173000.5781,125839.4844,144046.1719,156629.1406,178550.7813,0,0,0,239573.3906,159934.2656,185927.625,201102.2969,185979.7813,187106.0156,null,16,"potential bp",null,null,439]
[179.04946284465493,1472.382633,153225.5156,150789.5313,162822.4219,169954.9844,162655.2969,126799.3047,175168.6875,186496.8594,154120.5313,185021.2188,174893.7188,164997.4531,1271.225098,0,0,189334.1094,154903.4063,157015.7656,174190.2031,184686.5938,163851.4375,null,16,"fragment?",null,null,440]
[199.56269548383133,1473.956665,139886.6875,132736.9531,138133.4688,137558.8125,138299.0625,98822.9375,134412.2344,138549.5313,124289.2422,148952.7188,140545.4688,132044.875,0,0,0,168980.2813,138921.1406,131355.875,142985.8281,145466.7969,138907.7031,null,16,"fragment?",null,null,441]
[261.08403015697996,1477.712219,118119.5938,100451.5391,87299.375,138401.4219,130884.2344,76964.46094,145507.4375,115845.4063,93024.09375,150380.75,118001.4297,123541.875,0,0,0,158536.1406,120284.4297,123394.9922,142718.4688,142050.9688,125051.4609,null,16,"2M+Na|C13 isotope #1",null,null,442]
[520.1615083601058,1479.443888,85821.375,74125.5625,51499.875,82187.57813,87689.01563,49733.75,103698.7969,93059.28906,66919.72656,104827.2969,81664.85938,44098.72266,0,0,0,86250.39844,79001.46094,89845.28906,90919.02344,93416.8125,90234.55469,null,16,"potential bp",null,null,443]
[101.52821777682057,1487.430562,78968.40625,81487.875,84317.53125,83028.28906,82500.45313,91429.875,85843.07031,91328.94531,86116.03906,88528.46875,78334.47656,86378.79688,0,0,0,90737.94531,81528.85938,83231.03906,88175.80469,88082.04688,86750.32031,null,16,"fragment?",null,null,444]
[350.0500089007607,1475.642768,72891.84375,81132,61456.64844,64359.50391,58716.23438,68384.59375,61394.22266,65101.94531,67305.20313,57931.14063,73000.92188,65747.42969,0,0,0,65305.24219,76170.45313,76914.92969,75168.33594,71216.88281,61427.38672,null,16,"potential bp",null,null,445]
[171.06062998523487,1482.088338,71311.00781,63218.53906,55596.83594,72765.27344,74275.82813,47753.05469,74687.60938,77693.82813,67696.125,81089.14063,71997.23438,69793.49219,0,0,0,76720.22656,73325.11719,72739.29688,77732.30469,70328.98438,75814.55469,null,16,"fragment?",null,null,446]
[276.0546271020979,1473.249457,56491.10938,51726.02734,43857.70313,62963.23438,63898.65234,35723.00391,64143.97266,58881.72656,42847.84766,77032.32813,53033.82422,59257.82031,0,0,0,72090.28906,59181.33203,53837.15625,56133.44141,52748.46094,56727.77734,null,16,"2M+K",null,null,447]
[262.0764519571822,1479.050551,55164.56641,52722.60938,39974.92188,57791.15625,65440.73438,32542.51953,56400.1875,61844.55078,46968.09766,75122.91406,52985.82031,58973.69141,0,0,0,70188.85938,57566.26563,61571.89844,67301,64632.48438,55879.39063,null,16,"2M+Na|N15 isotope #2",null,null,448]
[298.0365057830445,1481.731113,50834.51563,50109.61719,39575.37891,50394.55078,46644.375,36336.05469,50729.35547,52255.94141,51191.14453,51610.25391,52124.14063,50415.76953,0,0,0,44108.10938,56508.01563,54914.32031,50293.23047,52777.58984,46389.81641,null,16,"potential bp",null,null,449]
[238.0806576580329,1476.374457,38828.74609,33859.66016,31815.62305,48387.92969,51965.19531,28133.28906,43768.61719,45929.375,31109.66992,50616.67578,42308.17188,42103.81641,0,0,0,46421.78906,34869.23047,43754.87891,46965.95313,44120.49219,47933.83984,null,16,"centroid artefact",null,null,450]
[240.1019620653271,1477.251119,33581.00391,30444.44922,23356.25586,38487.50391,43610.53906,19748.00781,46258.86719,42645.54688,30822.62695,46812.29297,35869.53906,43710.77344,0,0,0,51200.22266,34746.78125,39992.51172,41785.55078,42552.53516,38827.89453,null,16,"bp|O18 isotope #1",null,null,451]
[499.18296588846613,1479.126662,27912.5293,24809.97852,15101.15332,31792.7168,37756.41797,14152.59473,37867.83594,37462.15234,20943.26563,45522.60938,26587.82813,30042.65234,0,0,0,30997.99414,30389.42188,31422.68359,33070.54297,37306.81641,30714.03516,null,16,"potential bp|C13 isotope #1",null,null,452]
[283.06598924976674,1477.97111,38084.51953,33579.73047,32742.30469,41877.40625,39280.77344,29084.71484,42321.60156,43602.83984,32566.69336,39838.33984,36259.24219,37516.90234,0,0,0,40275.44922,36932.28125,39800.16797,43115.10547,41837.35938,37306.58594,null,16,"potential bp|C13 isotope #1",null,null,453]
[187.0356013384765,1484.13111,23111.79492,19900.73242,25640.57813,28246.91992,30444.60352,23786.66016,30573.0332,29535.83594,25556.86328,36438.125,28838.55273,25175.76563,0,0,0,32319.375,24235.82031,29870.04883,40273.75,24109.9707,26826.40234,null,16,"fragment?",null,null,454]
[239.09486191311703,1482.334452,22614.53906,19651.26563,15661.70703,26824.49023,28119.79688,12657.49316,29762.26953,29811.40625,19680.24609,29878.94922,23348.1582,25801.25586,0,0,0,28040.79102,23188.14844,23797.16016,24724.5,27774.16016,22937.51367,null,16,"bp|N15 isotope #1",null,null,455]
[117.07898287549843,947.3077102,3704732.5,6742175.5,9192270,7425886.5,2999456.5,7530868,2371971.75,3083715,7966924,5762658,5688020.5,5462079,10064.58105,4826.12793,7430.902344,5594296,4843870,4480050.5,3664582,2749058.5,2780637.75,null,17,"bp",null,1,456]
[769.5983151050531,448.2337765,2670094.75,3187943,3050009.5,1694908.375,2556969,3599847,2059541.125,2578748.25,3322144.75,2115856.25,3006988.25,7635805.5,0,0,0,1025688.063,1162904.625,443975.0625,243217.0313,251426.5313,129753.5859,null,18,"bp",null,1,457]
[833.592185928788,446.6388295,5871316.5,4352497,2736848,2540087,3803090.5,3618514.75,4411080,3904202.5,3248848.5,1880294.125,3978748.25,4538559,0,0,0,1373709.25,2524219.25,1332768.5,797544.0625,879335.0625,459644.6875,null,18,"831.57+H2",null,null,458]
[785.5926573156399,456.6016659,3215004.75,2423520,2339812.75,2212537.75,2364990.75,2486350.75,2033262.75,2137009.25,2281324.5,2392484.5,1922996.5,4098872.5,0,0,0,2576503.75,2692429.75,2461416.75,1586183.875,1225234.75,1015635.813,null,18,"oxidation/reduction",null,null,459]
[770.6017908639137,448.4014977,1308802.5,1566930.25,1497162,812912.25,1258854.625,1730499.625,956328.25,1282806.875,1627174.5,959875.6875,1548553,3677598.25,0,0,0,472926.3438,528258.4375,208059.3281,110936.9063,126889.2422,68702.86719,null,18,"768.58+H2",null,null,460]
[835.6069266321304,447.5995517,3471308.5,2926396.5,1993338.875,1779840.5,2612258,2512222.25,2678351.25,2464562.75,2182256,1625405.75,2555741,3407583.75,0,0,0,883506.6875,1510336.625,641299.9375,371325.9375,369781.5,182096.8906,null,18,"837.62-H2",null,null,461]
[831.5764530066832,447.5195533,2941138,2657155.5,1687814.875,1346289.25,2392337.5,2282157.75,2320167.75,2446728,2110520,978781.0625,2447885,2619589.75,0,0,0,770890.5625,1200696.875,925135,603612.75,734034.875,401634.6875,null,18,"833.59-H2",null,null,462]
[834.5958598084097,446.5548299,2881067,2128710,1383665,1248475.125,1899343.625,1847675.25,2227096.25,1910498,1585378.625,929571.75,2023747.5,2272246.75,0,0,0,679519.375,1289513.5,692330.3125,404653.25,435392.4375,226199.25,null,18,"832.58+H2",null,null,463]
[837.622815219107,446.8118863,1999609.875,1836957.375,1224373.25,970624.9375,1606966.625,1696086.75,1414154.875,1521645.875,1437829.375,745728.6875,1625915.125,2433331.75,0,0,0,483636.9063,753383.4375,294799.625,162332.2969,143853.3906,73693.92969,null,18,"839.63-H2",null,null,464]
[836.6109075875419,448.816942,1598492.625,1295545.125,933371.4375,882114.625,1183319.75,1165883.75,1250647.25,1121382.125,1013510.938,627050.125,1173373.5,1638267.625,0,0,0,416520.125,676712.0625,299198.0313,171465.5313,166447.7031,251111.5,null,18,"838.62-H2",null,null,465]
[832.5805824501481,446.8032735,1461816.375,1297728.5,786394.6875,616007.9375,1131401.5,1058043,1147089.5,1158323.875,983680.4375,463692.5938,1182414.25,1269334.5,0,0,0,364487.875,739602.625,447538.2813,292103.4688,340511.625,191400.9531,null,18,"834.59-H2",null,null,466]
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[839.6360028752422,452.7075568,311220.4063,351807.2813,288618.0313,178421.5781,301549.375,357965.375,215653.7969,275840.4063,286568.4063,150695.1563,268949.375,598589.8125,0,0,0,211335.75,141951,127596.1484,95082.28125,17875.89648,11325.98438,null,18,"837.62+H2",null,null,469]
[768.5860307072148,449.8520542,202722.6719,216237.0938,256101.7969,127608.5391,176536.0313,260720.9375,161737.8594,184509.4531,231019.4375,145117.5938,208600.5625,498705.9688,0,0,0,73535.03906,84647.15625,34847.43359,21841.16211,26411.6875,14257.0625,null,18,"766.57+H2",null,null,470]
[840.6418786718141,456.1154463,142239.6719,167938.9531,134804.7656,77622.41406,130424.8594,150545.5625,90007.92188,123070.6563,138898.3906,78447.74219,125069.4219,297306.7813,0,0,0,83896.57813,71277.34375,52776.65625,29847.62305,27195.6582,17373.54297,null,18,"838.62+H2",null,null,471]
[797.6294115525367,450.7090522,116212.8906,119517.9844,119682.3516,87893.63281,89681.89063,127451.3281,88048.51563,84435.59375,111364.9844,93631.55469,97212.46875,243028.9375,0,0,0,38870.10547,35213.47656,16237.34277,7669.738281,7643.819824,4833.129395,null,18,"795.61+H2",null,null,472]
[795.6136208164924,448.4577755,194002.2969,97301.75781,75662.49219,118093.1719,91460.10938,112069.4219,133300.9844,84228.78125,87513.34375,93515.78125,91052.4375,169442.9063,0,0,0,40943.02344,62064.72266,26680.31641,13617.65234,15524.04688,7232.245117,null,18,"797.63-H2",null,null,473]
[756.5859385010407,455.8125543,106800.8984,104583.7969,76185.90625,84586.92969,93117.54688,93041.58594,79945.5,108779.8125,75675.1875,89499.41406,94315.14063,184210.9375,0,0,0,85029.07031,80924.78906,90308.77344,54887.41016,53631.35938,27309.76563,null,18,"fragment?",null,null,474]
[739.5520202774763,455.8559994,47105.77734,45381.39844,65734.75,36741.26563,47394.61719,64471.00781,43449.64063,47778.39063,65784.21875,43514.52344,41595.08984,128215.0313,0,0,0,41507.88672,49199.88281,61914.91406,47031.80469,38894.47266,32795.57813,null,18,"fragment?",null,null,475]
[798.6329689284082,448.0752767,62656.55469,56346.39844,55278.25781,41621.77734,47436.82813,68903.44531,42524.76563,50320.55469,53266.76953,49353.75391,54733.03906,117099.2891,0,0,0,16101.46973,19675.77539,7859.865723,3689.18042,3066.666992,1875.344238,null,18,"795.61+H2|C13 isotope #1",null,null,476]
[765.5671201511009,455.3022766,61303.97656,51803.67969,55266.28125,39058.70313,49001.5,62015.33594,54303.91797,46327.25781,49708.53516,37391.90625,45680.10938,92068.57813,0,0,0,41363.37109,42353.03906,39507.22266,40811.3125,35434.66406,20035.49219,null,18,"767.58-H2",null,null,477]
[781.611365991045,450.7551609,65773.60938,60912.76563,70835.99219,40423.11719,49636.50391,91923.53906,39295.96094,48421.76563,69253.875,41041.19141,52184.98828,87156.86719,0,0,0,22599.37695,18069.96289,10079.49316,8056.574219,10410.22656,5751.417969,null,18,"potential bp",null,null,478]
[841.6459779016051,447.3394686,39434.32813,52406.89453,39648.92578,23886.80664,35879.71484,46805.33594,21653.49609,37292.45313,39412.59375,19747.26953,29877.20117,80976.3125,0,0,0,10435.4043,12105.41504,3936.106445,2754.070313,2176.142334,0,null,18,"838.62+H2|C13 isotope #1",null,null,479]
[863.6382926883564,446.7213864,68793.95313,52228.5625,38532.70703,28949.72461,43917.72656,44443.15234,49738.53125,36132.73828,36691.25781,23380.32617,51856.49609,49976.39453,0,0,0,11026.00684,24877.86914,9781.151367,6472.424805,5605.219238,4167.723633,null,18,"864.64-H2|C13 isotope #1",null,null,480]
[825.6246261504868,449.7962206,58296.84375,53192.46484,36231.45703,43377.05078,46941.19531,37389.80078,53200.50781,55593.28125,32740.50391,28091.79297,46694.5,58125.99219,0,0,0,17137.32422,16067.2832,8742.166992,4630.905273,4132.978027,2354.268555,null,18,"potential bp",null,null,481]
[862.6268417673713,449.0371636,50781.31641,52757.81641,27758.86133,26395.81836,34552.96484,49457.75391,43406.37109,42458.53906,33899.38281,17847.58203,34694.49219,45096.64453,0,0,0,25414.5918,26508.66992,14170.49609,14984.77734,6735.086914,7754.351563,null,18,"864.64-H2",null,null,482]
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[741.6145926308685,449.0449439,39749.70703,34883.23047,25402.86719,22827.51758,29502.39844,25354.93164,39866.92969,33783.53906,30342.46094,40357.45313,32801.41016,50952.69531,0,0,0,16510.11719,13051.67285,5724.742188,3719.493652,3741.116699,1744.634155,null,18,"fragment?",null,null,484]
[766.5690465615753,453.3780551,25393.34961,28116.87109,27552.44531,19529.69727,24589.91602,34113.11328,23428.33398,23154.86133,30925.79102,16796.33008,26226.625,48447.79688,0,0,0,20487.43164,14847.64746,23633.36133,19776.86914,13893.5791,12715.30469,null,18,"768.58-H2",null,null,485]
[792.5833913847865,447.7169444,30479.17773,20444.14453,23523.61133,19509.88867,25268.9375,26207.48633,27943.08594,23010.95898,23706.78711,19236.01953,26813.72656,41436.25,0,0,0,13634.34863,17052.33008,11342.45703,9195.563477,7980.734863,6389.559082,null,18,"potential bp",null,null,486]
[786.6483593657427,450.9034966,39268.12109,27377.0625,29034.26953,24360.54102,25377.77148,30775.20117,22876.38867,22284.47266,27706.08398,27959.52734,21711.3418,36265.21094,0,0,0,13388.93262,8829.829102,5184.924805,2090.429932,2960.771729,1615.585083,null,18,"potential bp",null,null,487]
[826.6297067784361,448.0776001,26726.54883,28151.56641,15356.85547,16221.75879,26511.53711,20491.54883,20964.3418,21710.31055,15699.16895,15969.47852,29918.04492,32624.36914,0,0,0,8229.757813,9479.350586,3054.565918,0,0,0,null,18,"potential bp|C13 isotope #1",null,null,488]
[864.6426104548564,448.0092935,19810.69922,25778.30664,15728.72559,18287.51758,18062.49609,24288.05078,14630.18066,21310.82227,17185.58008,10751.16699,26904.83789,21403.63281,0,0,0,7497.661621,11936.16895,6204.877441,3457.120605,2458.73877,0,null,18,"862.62+H2",null,null,489]
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[115.05879289131774,1017.386664,29545.30664,19177.63086,18535.32422,24519.07227,21298.53711,18109.36133,26418.46289,20847.01758,14744.2002,17948.13086,13945.22461,14406.63867,0,0,0,11311.64941,17343.94336,19485.03906,22895.85156,24357.47656,24725.42969,null,19,"centroid artefact",null,null,493]
[166.00566929199397,2346.027623,6295605.5,6562964,5955879.5,6065175.5,5502509.5,5538156,6009554,5470824,5657102,5947821.5,6310938.5,5437690.5,4926849,6075450.5,5492619,6297323,6128332.5,5475122.5,6295377.5,6182542.5,5653907,null,20,"bp",null,1,494]
[101.02662140008142,2682.048096,6224590.5,6017518,5926034.5,5886413.5,5835063,5584284.5,5884357,5856672,5752043.5,6119338,5548011.5,6211090.5,6129730.5,6560510.5,5983872.5,6159593,5954610,5748703.5,6359556,5913721,5863473,null,21,"bp",null,1,495]
[166.00568609199917,2684.164295,1253807.75,1199085.25,1189577,1144845.5,1063769.625,1066517.5,1053175.75,1099886.25,1121301.875,1212689.125,1061673.75,1168765.75,1141181,1274114.5,1168322,1194161.375,1150649.125,1151419.75,1231762.125,1153785.625,1143845.5,null,21,"potential bp",null,null,496]
[147.05317890830673,1078.817156,6412250,3666415,2963045.75,4813264,4520856.5,2529399.5,6192623.5,4683410,3709218,6012183.5,4452399.5,4083518.5,8245.426758,2272.191406,3352.82959,4272440,4577935,4905037,5322037,4920787,4962210,null,22,"bp",null,1,497]
[129.0426902620688,1078.852509,596971.1875,341229.4688,274145.9375,445205.875,397896.5938,239475.2656,571608,419724.7813,331941.6875,558648.8125,412121.8438,389509.3125,1387.219849,1184.046753,0,379253.125,428960.0313,450819.5938,511230,481973.7188,451311.8438,null,22,"minus h2o",null,null,498]
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[148.05647662173402,1077.314453,336003.25,196626.0625,153340.9531,254129.8125,242649.9063,131230.7813,312804.9688,259284.9531,194055.9531,329629.9375,241024.7188,215543.9688,0,0,0,216750.75,253121.6094,262332.125,281233.4688,291038.7813,258137.25,null,22,"bp|C13 isotope #1",null,null,500]
[83.03708037340562,1078.799055,156369.2344,92483.07031,82081.28125,117638.3828,121568.6094,70911.98438,162936.5469,113607.2969,94466.55469,154144.6875,117576.4375,104185.6484,3307.182617,8807.271484,7440.893555,98870.46875,119524.0469,139010.5156,141324.1406,136853.6406,122226.9141,null,22,"fragment?",null,null,501]
[149.0571746288502,1077.312229,41575.78516,19529.90234,18010.54883,27279.58594,25045.92969,15251.85547,35705.10156,26246.80859,21010.2168,37042.75391,25251.88867,23099.44531,0,0,0,24385.3125,28403.95313,27202.68555,30294.56641,28995.33203,26196.67773,null,22,"bp|O18 isotope #1",null,null,502]
[175.10369707344464,1081.18278,14850.51953,9838.8125,8196.674805,12034.00879,17692.33398,11207.29004,19175.7793,20066.39648,10809.19824,14878.91211,13570.94629,10788.7793,0,0,0,10365.93652,10055.83984,11283.00977,13119.49121,13085.60547,11836.09473,null,22,"potential bp|C13 isotope #1",null,null,503]
[175.1036972734447,1080.322774,14850.51953,9838.8125,11063.03223,12034.00879,17692.33398,11207.29004,19175.7793,20066.39648,9587.873047,12426.05566,13570.94629,7624.19873,0,0,0,10365.93652,9736.664063,11283.00977,13119.49121,13085.60547,11836.09473,null,22,"potential bp|C13 isotope #1",null,null,504]
[348.06652829893665,1069.950555,8792.370117,4652.196777,5084.70166,7553.047363,7353.289063,5753.782715,16637.91211,11662.15234,7968.73584,12779.82422,13670.60742,18663.91797,0,0,0,7514.661133,7458.975098,11465.02246,10955.37793,9471.06543,8736.288086,null,22,"potential bp",null,null,505]
[154.0396506764081,1075.477626,15112.51172,8505.467773,8495.885742,11891.94238,11445.9082,7393.709961,14043.96582,9775.726563,11337.33887,15757.98242,12581.72559,8747.583984,808.9873047,1363.809448,973.8244019,13729.61816,12765.48828,13309.43945,14591.60352,14577.23828,12549.13574,null,22,"potential bp",null,null,506]
[133.52656945057709,1076.030565,11012.12012,7820.760742,7068.902344,13244.31738,9143.581055,7072.157715,14304.51563,12064.06641,7630.274414,15533.7998,13200.43555,7296.665527,0,0,0,14175.83496,14690.45801,14144.79883,15732.0918,10607.22266,11429.60547,null,22,"fragment?",null,null,507]
[148.05003571909666,1076.971673,13998.91113,9754.418945,7462.51709,11581.03418,11422.10254,6091.925293,13710.90918,13012.25195,8765.416992,12219.58008,9084.645508,9579.795898,0,0,0,9341.541992,11272.7627,11895.22754,10942.99902,12722.44629,10292.4668,null,22,"bp|N15 isotope #1",null,null,508]
[111.06838392612863,1080.439994,8748.422852,7510.23584,4645.562988,7976.623047,9859.170898,5348.510254,12733.625,12465.04102,7168.947754,8806.388672,8060.982422,6194.410645,1070.403931,684.1292725,600.909729,5594.23877,7802.612793,6934.591309,6755.526855,9978.81543,7971.283203,null,22,"fragment?",null,null,509]
[729.2312226964503,1083.678324,10387.38086,7399.1875,7593.142578,7883.353027,9258.822266,8033.564453,9306.982422,11707.21582,9396.063477,7134.013672,8883.892578,8262.354492,0,0,0,5217.957031,6648.824707,5878.406738,5990.807617,7378.88916,7628.870117,null,22,"potential bp",null,null,510]
[332.0525922001195,1077.942,6443.256836,4096.267578,0,4429.47998,5179.320801,0,9848.161133,6498.078125,2194.417969,8360.243164,4648.603516,0,0,0,0,5119.45752,5098.003418,5876.96875,4208.480469,7746.982422,5757.491211,null,22,"potential bp",null,null,511]
[226.02639682275512,1080.056675,5817.878418,3551.981934,2977.337158,4759.400391,4673.72998,2343.005371,9358.873047,5653.056641,3715.721924,6553.225586,5114.688477,3498.310303,0,0,0,6107.519531,5381.802246,5630.647949,6891.898926,8180.50293,6837.20459,null,22,"potential bp",null,null,512]
[191.01685074918402,1079.876675,7183.757324,4043.098389,3055.016846,4774.468262,5669.033203,2708.092773,9257.183594,6259.316895,3746.80249,7457.956055,5188.129395,2531.33374,0,0,0,7041.981445,5860.972656,7085.67627,8402.249023,7835.647949,8466.81543,null,22,"potential bp",null,null,513]
[248.1371530777504,1076.632229,9097.736328,7929.821777,3745.279785,6295.776855,3911.14624,2925.348877,6716.306152,5235.222656,3592.009521,7097.580078,4729.84082,4781.415039,0,0,0,4355.120117,5768.369141,5137.988281,4605.074707,5530.993164,4726.801758,null,22,"potential bp",null,null,514]
[169.03495040453416,1086.749986,4190.697754,2516.108154,1031.621948,4623.365723,3371.278076,1443.73938,7023.788086,3254.544678,2292.562256,5772.009277,5361.692871,0,0,0,0,5612.390137,5703.413086,4828.879395,6507.253418,6014.382324,6335.115234,null,22,"2M+Na",null,null,515]
[130.02644624909465,1077.458889,5055.293457,3162.530273,2099.156494,3498.252686,4146.512207,2093.405029,6457.186523,4841.236328,3284.459229,5055.233398,3992.182861,4273.742188,0,0,0,4737.349609,4036.836914,3613.730225,4979.52832,3880.760742,4495.041992,null,22,"minus nh3",null,null,516]
[101.02657680005683,2179.031913,5508687.5,5954034.5,5972772.5,5677418,5689956.5,6072837.5,5953558.5,5891509,5873083,5571862.5,5843991,5931062.5,5803604.5,6409475,6339502,5678264,5747857,6046421,6296497,6160723,6227968,null,23,"bp",null,2,517]
[181.9779638077892,2175.085717,552347.25,609449.5,634452.6875,523766.0625,545532.625,643025.5,561158.0625,571950.75,601594.875,494769,594989.125,582212.9375,560734,770692.75,877384.8125,463086.5625,620126.875,589229.75,685524.875,703360,752168.625,null,23,"potential bp",null,null,518]
[101.52815577678635,2176.953811,538212.3125,487145.625,489369.3438,496655.5313,513631.625,515272.5938,497186.7813,509995.5938,506307.4063,482935.4063,519876.9688,534470.75,548801.625,525936,563751.4375,521158.5313,512355.0938,513965.9063,536505.0625,544140.625,557649,null,23,"bp|C13 isotope #1",null,null,519]
[124.97902121228887,2181.835252,457626.9688,491955.25,476439.3125,464360.6563,492201.5625,480248.125,496593.4375,464630.5,447514.75,480053.4063,467065.1875,493976.6875,494820.375,523503.0625,473904.4688,484509.5313,472723.8125,493277.75,537870.0625,521126.4688,519549.75,null,23,"potential bp",null,null,520]
[151.0288789155058,2183.199556,428068.5938,435797.4688,400287.8125,405317.0938,398717.5313,369373.0938,413638.4063,436579.5,382081.0938,373082.6563,400450.0938,410473.6875,423352.375,390541,396355.75,434716.0938,385256.6563,419201.4375,441142.6875,435798.2188,440793.4688,null,23,"potential bp",null,null,521]
[73.52327041906373,2181.262393,188369.75,194360.6875,185576.375,174236.9219,164302.7031,194272.2656,197368.0938,186484.3438,168323.3125,171886.1563,175084.0938,183950.5,203857.375,221719.4375,182629.6094,173672.625,201527.875,182492.4219,226093.9688,206832.5625,206882.5313,null,23,"fragment?",null,null,522]
[158.0167594336765,2177.964297,173393.8438,198527.9531,183431.7188,183796.625,186726.2813,167163.6875,207187.0938,190809.3281,180658.5781,188836.5781,187222.9688,202897.375,158505.125,198950.8281,207885.7656,202401.9844,183786.6719,182360.0625,181819.5469,189736.1563,172892.4688,null,23,"potential bp",null,null,523]
[114.54984421679742,2180.620013,155594.1094,171421.3438,150031.4844,147330.7188,153034.4531,143678.9063,167610.7188,146903.1719,149387.0313,150689.7188,158211.2813,165478.9844,149780.3438,155290.3906,147472.9531,158611.3438,160727.7344,164632.625,172311.875,198735.0938,176397.0469,null,23,"potential bp",null,null,524]
[109.5143967761294,2177.01523,112481.7578,101913.4766,124798.3672,103260.6563,109289.9922,120391.8516,109326.6797,100112.6797,110415.1875,97160.61719,106303.3047,101416.2188,103347.5625,154665.1875,168935.4375,74675.53125,102886.3203,127315.2031,131925,137134.5625,155988.4219,null,23,"potential bp",null,null,525]
[129.51472249622304,2181.117164,164050,148095.0156,139968.8594,153972.4219,135700.2813,133005.6406,152235.9063,144726.5,123364.6875,164820.9219,148332.9531,141520.0469,147201.625,125507.8594,138836.0313,141155.5938,157714.25,146520.2656,157915.3281,161863.3281,158815.9844,null,23,"potential bp",null,null,526]
[137.50350152069117,2178.390497,95498.91406,91065.21094,98555.03125,91508.61719,92894.71094,95847.55469,97043.91406,89644.25781,84500.63281,107923.4531,95236.60156,97175.17969,111958.9609,109128.1406,96825.77344,98055.42188,98353.27344,96619.89844,106844.4297,105786.2891,100384.2344,null,23,"potential bp",null,null,527]
[140.9513709838035,2179.395717,72057.38281,65095.73438,86373.0625,68259.05469,74226.14844,75045.57813,69959.33594,73481.6875,78791.85156,72632.34375,71239.63281,66321.5,82357.3125,99304.69531,97522.66406,58258.99219,71746.63281,83120.77344,105285.2969,96844.48438,111394.2266,null,23,"potential bp",null,null,528]
[108.01514175332936,2177.032401,73738.57031,71357.57031,87465.02344,66406.10938,68106.82813,83300.46094,68822.33594,66399.64063,75647.22656,62535.98828,76373.19531,66980.94531,68091.75,94314.53906,109520.5547,60230.40625,75715.45313,87503.54688,84728.21875,91065.07813,99378.08594,null,23,"potential bp",null,null,529]
[142.98955178110373,2176.60476,38702.48828,39988.5,37208.90625,39020.38672,45223.98828,40046.86719,43220.53516,47920.87109,35914.76172,40149.60938,39954.05469,39372.04297,36838.97266,45303.45313,43165.55469,38699.61719,46873.11719,36290.07813,48561.17578,41143.41016,37338.79297,null,23,"potential bp",null,null,530]
[295.95803534111496,2175.526658,34209.35156,32769.52734,31375.12305,28308.21094,35701.05859,33560.69922,33415.47656,33075.57031,28207.16797,26189.97266,33812.40625,30408.73438,33725.19922,36884.71484,44989.28906,22253.33008,32653.76563,33110.53906,37774.32813,44729.48047,47327.24219,null,23,"potential bp",null,null,531]
[83.95240284015382,2174.092866,35680.71484,34029.42578,33319.29297,35540.28906,32243.68359,28921.25391,27811.74414,29692.50977,28211.56445,35934.41406,29589.06055,34172.53125,31187.65625,34831.31641,31302.77344,32260.60547,31969.18164,31691.57227,37504.21484,36145.89453,39504.41016,null,23,"fragment?",null,null,532]
[138.52004258732384,2177.965251,20482.41211,16619.4375,15054.47461,14204.02441,17644.18359,15107.27148,15457.74316,19112.08203,14965.72852,16922.88281,14585.5918,19167.66211,19813.18164,19475.8457,17047.15234,16473.77539,17828.20703,18210.84766,17761.64648,18869.77734,17382.31445,null,23,"potential bp",null,null,533]
[85.95189313250803,2179.894764,9887.326172,10184.92871,9807.536133,9678.095703,9843.111328,10646.41895,10278.08691,10540.58887,9875.291992,9901.557617,9706.490234,9708.875977,9585.088867,10785.67676,10883.76953,10088.48633,9997.879883,10022.5625,11050.70117,10622.72754,11060.46777,null,23,"fragment?",null,null,534]
[537.511988688962,308.1173893,4892820,3316668,2888145.5,5112626,3635748,3351149.25,4541733.5,4044242.75,3312921.75,5539548.5,4160698.75,6344777.5,0,0,0,2450653,2097505.25,939047.25,603318.25,327688,223282.5625,null,24,"bp",null,1,535]
[538.5152838600796,307.7616679,1904636.75,1271004,1099812.875,1947703.75,1350528.75,1273260.125,1709379.625,1515532.875,1233038.125,2158849.25,1593935.25,2439821.75,0,0,0,918508.625,788749.5,343909.75,204326.6875,106493.8438,67491.36719,null,24,"536.50+H2",null,null,536]
[519.5016035590932,307.6779429,1429807.125,929142,785208.25,1473753,1035502.938,972381,1248046.75,1143035.5,908257.25,1649256.25,1139760.375,1874336.5,0,0,0,668693.375,571266.8125,219236.5938,141238.5313,75177.4375,43102.625,null,24,"517.49+H2",null,null,537]
[368.34444864180676,309.0326204,1767884.125,1821378.375,1368931.125,1503527.25,1801059.625,1261533.125,1708553.25,1625862.375,1200289.75,956618.4375,1418654.625,1277899.25,9539.947266,7061.239258,5162.041504,763605.5,799497.125,741493.0625,493390.5,311502.125,233641.5781,null,24,"fragment?",null,null,538]
[390.27696833997896,304.8686698,1415280.625,1129103.875,1199839.25,1548388.75,1328556.125,1299975,1441823.25,1288140.125,1018180.688,1542484.75,1090865.5,1818350.25,65762.1875,49396.01172,51919.16406,944692.8125,913152.375,866620.125,820324.625,788392.25,783460.6875,"CONTAMINANTDB_0148",24,"fragment?",null,null,539]
[551.5274009970409,307.232722,685876.75,426923.4375,486017.375,695731.6875,489679.125,575070.625,597023.3125,518008.5625,569924.375,707706.0625,545949.25,1103562.125,0,0,0,283595.2188,232963,98020.97656,59555.78906,33664.89453,20923.13867,null,24,"549.51+H2",null,null,540]
[412.2588943587195,305.0509542,663338.5625,583798.75,655204.8125,794754.5625,677630.25,701765.9375,698810.6875,672149.75,675239.25,768502.4375,616761.625,996057.25,23242.13086,24758.70117,20530.49805,509103.9063,522016.875,484207.25,561073.3125,434715.4688,498178.7188,null,24,"fragment?",null,null,541]
[520.5050707177279,307.5101657,508335.5938,338473.5313,258627.3906,511612.8438,367403.0625,347446.4063,416505.0938,411804.4688,313744.5625,582130.5625,397852.7813,668892.5625,0,0,0,214075.0625,183006.6563,73788.61719,47381.54688,26978.29688,14587.85352,null,24,"518.49+H2",null,null,542]
[565.543097979005,306.9798347,205230.0156,168485.9219,322463.6875,218941.7188,187193.0938,350098.8125,175082.8906,207494.0156,346580.4375,199137.4063,210950.8906,627523.125,0,0,0,98673.6875,69471.71875,23568.44336,16353.59863,9209.55957,5938.863281,null,24,"563.53+H2",null,null,543]
[369.34769814108864,309.6615252,516037.2188,544381.625,386359.375,428357.7188,530248.9375,369305.6875,511970.4063,470087.3125,333681.375,264794.0625,410522.0313,366020.5313,2915.243652,2037.957397,1598.089844,197193.9375,229366.125,206505.8906,128454.6641,82568.78125,54251.26563,null,24,"fragment?|C13 isotope #1",null,null,544]
[391.28028429863343,304.2180495,346502.0313,282939.8125,299922.125,389291.0313,329641.7813,348759.4375,336901.5938,322659.4375,253463.8281,369198.0625,284608,445893.75,15794.14063,11618.65332,12047.4707,229679.7031,230122.9375,211575.9688,197560.7656,202056.8906,197724.5156,null,24,"fragment?|C13 isotope #1",null,null,545]
[523.4966135171114,308.1519996,363611.5938,173766.1875,127180.3828,377873.0625,195242.1719,148043.6719,305801.375,229763.3281,150360.4375,408574.0625,241157.2031,338577.8438,0,0,0,146990.1406,137325.4688,76014.91406,49013.60938,28969.92773,15694.56152,null,24,"518.49+H2|N15 isotope #3",null,null,546]
[552.53088238647,307.6966621,235571.25,150759.8281,174889.6563,245472.4063,158586.4844,196519.7031,189286.9219,174326.3281,193799.6719,252609.8281,194023,385485.8125,0,0,0,100111.9141,84315.10156,34716.17188,22015.4707,11481.11816,10013.1543,null,24,"550.52+H2",null,null,547]
[555.5221250000598,308.5877787,283623.375,167922.2031,176743.4219,346011.9375,214760.5469,160384.3125,275385.3125,199310.8125,162200.3281,295822.2813,204897.0469,221923.0625,0,0,0,151107.0938,123792.5547,44314.18359,31013.86719,16248.23828,12022.00586,null,24,"plus h2o",null,null,548]
[563.5271914215875,307.4121704,112140.9453,90357.47656,122739.6563,118964.2422,98551.76563,137746,86283.85156,112289.2031,141430.3906,115167.1953,111810.6875,318513.4375,0,0,0,57527.4375,48503.99219,37872.12891,20314.45898,13764.7959,9070.735352,null,24,"565.54-H2",null,null,549]
[566.54620602232,307.3231659,77865.13281,69230.55469,107349.9141,80888.57813,78222.41406,142439.4219,67917.03906,78369.21875,126534.3828,75496.77344,73994.36719,248013.7344,0,0,0,36832.26563,28891.44141,9246.325195,5860.044922,3164.244385,2693.358887,null,24,"564.53+H2",null,null,550]
[533.5172594861859,307.4139998,153190.3906,92846.89844,98187.60156,138661.8438,102192.3516,119104.7109,116370.6484,114796.8906,122498.2891,160237.8125,124284.0703,241844.5938,0,0,0,60480.53906,50458.00781,20562.78125,13579.5918,6496.026855,4215.816406,null,24,"531.50+H2",null,null,551]
[413.2622413778601,304.9842864,158341.2031,134160.0781,151569.375,197603.8594,157708.3594,171186.4219,166687.125,159778.1719,160625.0781,191084.5781,160937.7188,231813.2344,6082.217773,7084.658203,5790.10498,111186.1797,106215.6875,115268.1484,140818,96751.65625,113402.5313,null,24,"fragment?|C13 isotope #1",null,null,552]
[148.016157805221,305.7544774,219909.0156,159546,153735.4844,210462.5,192808.7969,170963.1875,204418.1719,182533.3594,134788.9375,204963.7813,145784.0938,226391.2813,63418.16797,47735.19531,69911.63281,124626.8594,128120.6719,131028.7734,138501.625,133479.4688,122823.0938,"CONTAMINANTDB_0043",24,"fragment?",null,null,553]
[1075.0175105640008,306.3572001,69856.30469,31859.67969,26490.25586,76510.60938,40939.74219,42956.98047,54141.15234,59674.72266,46336.92578,189666.1719,78781.58594,215983.5781,0,0,0,34184.70313,30142.82617,3857.443359,0,0,0,null,24,"potential bp",null,null,554]
[535.496522063637,307.3229455,171668.3594,106030.0703,76936.49219,155165.5,113298.4297,83218.67969,141104.3906,121430.125,89905.1875,165132.2656,132494.9375,189827.8594,0,0,0,80827.72656,79791.20313,57226.10547,42114.84375,25991.81055,19630.29688,null,24,"double bond",null,null,555]
[540.5321240308477,307.3224453,185530.25,94739.35156,58573.79688,183898.0313,89456.23438,53654.35938,185000.8906,68007.9375,37865.88281,82812.46875,50068.44531,59301.80859,0,0,0,71017.64844,52795.34375,12272.94141,9097.75,5766.708496,2967.492676,null,24,"538.51+H2",null,null,556]
[278.15193915055266,307.6837129,144119.8906,122795.2656,130392.0625,154272.7344,134752.4063,132795,152427.2031,137884.2813,119795.6328,180202.9219,124048.5313,170221.9844,101369.1719,75920.24219,125394.5703,94381.4375,88378.46094,94561.47656,104761.8438,101358.7734,102407.9219,"CONTAMINANTDB_0098",24,"fragment?",null,null,557]
[1076.020691684643,305.7123983,54064.1875,21477.08398,19296.3418,54687.95313,32500.33203,30932.46484,40959.86328,46736.60156,34360.84375,146034.8125,60320.21094,168911.9063,0,0,0,29101.8418,24033.22656,3006.935547,0,0,0,null,24,"potential bp|C13 isotope #1",null,null,558]
[559.4935497486238,308.6792789,68583.91406,44245.20313,53823.88672,95144.83594,63291.85547,65033.82422,63305.3125,58517.5,78080.13281,119646.2813,84989.50781,156337.625,0,0,0,66703.57031,62259.42969,26612.05078,21459.50391,12763.12012,9735.84375,null,24,"2M+Na",null,null,559]
[802.5358398335547,304.756724,76292.72656,81602.41406,91685.22656,127168.5078,78390.21094,102910.5156,77937.8125,88385.38281,82787.66406,137602.875,84165.75,151767.8438,0,0,0,47599.15625,44231.59375,38964.11719,47800.98828,30857.02148,42766.05469,null,24,"potential bp",null,null,560]
[547.5323612452356,307.5222383,36592.64453,41120.84766,59361.82813,46021.20313,36881.08984,70186.54688,34865.43359,41530.65625,73830.94531,37278.76953,42406.20703,141616.8438,0,0,0,19322.42383,14646.9873,4383.909668,3099.535156,2023.252441,0,null,24,"545.52+H2",null,null,561]
[524.4998840975121,307.7672763,117329.2344,56023.38281,41996.21484,131495.0781,61641.35156,51048.61328,113252.2422,71320.88281,49495.99609,128183.4922,80404.4375,105376.3516,0,0,0,49282.37109,45973.8125,24800.08594,17201.30664,9261.308594,7432.561035,null,24,"methylation (-H2O)|C13 isotope #1",null,null,562]
[505.48597166345417,307.8700562,97748.125,53273.09766,34238.07813,102216.0078,53312.23828,43280.01172,87327.71094,64557.63672,44942.67578,115907.2188,67249.51563,111357.8984,0,0,0,42794.88672,37558.01172,23705.56641,14757.0625,7308.560059,5257.736328,null,24,"methanol",null,null,563]
[564.5308383405973,307.2376641,46763.63672,33698.54297,47333.48438,46446.29297,39511.45703,52551.08203,34689.92188,47143.58984,59604.61328,52467.17969,46276.62891,110519.9766,0,0,0,22067.22852,22087,12710.44629,9262.146484,3416.203369,3653.484619,null,24,"566.55-H2",null,null,564]
[521.5083279816099,308.0290544,81662.21875,56224.67188,36585.60938,81678.20313,57548.02344,47562.46875,66848.78906,69828.42188,48152.83984,95658.86719,35132.10938,108984.5078,0,0,0,37308.49609,28593.04102,13567.61426,8643.414063,3807.032715,3398.751221,null,24,"518.49+H2|C13 isotope #1",null,null,565]
[556.5256172293737,309.0273912,100908.2656,67013.25,59761.8125,107347.9297,72457.24219,58369.25,84291.26563,71944.94531,58949.40234,99150.30469,65745.08594,91192.03125,0,0,0,56089.27344,48653.19922,20243.08789,11244.18066,7781.166504,4964.509766,null,24,"plus h2o|C13 isotope #1",null,null,566]
[534.5205018289595,308.9061076,54010.60938,28999.67383,35093.07813,18318.33984,36720.51953,44718.85156,42486.69141,43742.58594,44005.80859,54049.89063,20418.29297,85492.98438,0,0,0,24253.30078,17888.18945,8345.197266,4301.967773,2786.418701,1862.777344,null,24,"531.50+H2|C13 isotope #1",null,null,567]
[803.5392446756882,305.1093343,43382.12891,38039.85938,47837.76953,63751.07422,44995.36328,55715.19531,45032.79688,37993.92188,42323.08203,62373.51172,46077.31641,83395.41406,0,0,0,22846.50195,23393.82227,19298.0957,24519.85352,18464.94336,21900.60156,null,24,"potential bp|C13 isotope #1",null,null,568]
[536.5005030205849,307.6028307,53755.09766,36561.02344,30602.55859,59836.12891,44992.60547,35100.32422,45858.01172,46079.97656,29385.89258,62854.23047,42824.13672,70005.99219,0,0,0,27976.22461,25178.11719,19829.62109,15850.31543,7842.603027,6394.227539,null,24,"538.51-H2",null,null,569]
[523.5332572345579,304.4294451,36426.21094,47759.10156,49780.83203,42195.41406,55614.52734,48665.42969,41414.08984,55601.36328,42822.63672,36855.92188,51659.10938,69228.19531,0,0,0,17376.16211,13760.52441,5098.695313,3911.897217,2002.794189,1280.776245,null,24,"oxidation>H2O elimination",null,null,570]
[370.35100264300576,308.6074439,59196.74219,68227.41406,47663.60156,55824.55859,68872.28125,41375.91016,54700.75781,51831.55078,42349.98047,34202.28516,50944.91406,42606.96484,0,0,0,25766.77148,24831.55273,26301.67383,15219.22559,9546.355469,8276.825195,null,24,"fragment?|C13 isotope #2",null,null,571]
[545.5170666614564,307.0674998,29361.67383,18003.06836,25708.59766,25105.75391,23775.04492,30470.65039,17652.32227,23978.18359,27012.42188,29850.04688,23781.875,65233.14844,0,0,0,15378.81152,9890.250977,8494.826172,4574.002441,3225.580078,1844.440186,null,24,"547.53-H2",null,null,572]
[606.5588399375912,306.997858,58773.14844,43059.80859,58281.625,62895.10938,38855.35156,51433.33203,50210.53516,30374.18359,42205.51172,30880.64844,25301.75195,49988.66016,7775.481445,8280.773438,7431.986328,18778.67578,13753.96387,12682.49316,5787.525391,3130.113525,2404.086914,null,24,"potential bp",null,null,573]
[336.2664174601827,307.7202759,45462.07031,28879.55469,36087.77344,50660.67578,38584.27734,39207.4375,41648.32031,31337.66992,36688.875,42944.54688,32750.89063,57333.84766,0,0,0,20286.85547,14745.29492,14849.72949,7107.913086,4161.987793,3063.474121,null,24,"338.28-H2",null,null,574]
[560.4963974201879,308.1308899,30399.7207,14643.63672,24305.08984,32188.79297,23758.25586,20961.60352,20306.62695,27203.83008,25182.22266,42770.07813,30590.05273,54001.42188,0,0,0,22494.4707,19508.00391,10576.2334,8013.501465,4608.748047,2649.866943,null,24,"2M+Na|C13 isotope #1",null,null,575]
[392.28244045998264,305.0048523,32979.99609,30346.86719,36182.33594,39390.91406,32612.24023,36044.8125,34353.94922,34034.68359,28287.14258,43817.69531,24840.88867,53366.74609,1280.284912,0,1175.975708,23285.19141,22452.65039,19409.92578,17037.34375,17530.25391,15175.03711,null,24,"fragment?|C13 isotope #2",null,null,576]
[517.4861168536853,307.8985545,40608.26172,26749.96094,19319.79102,40196.16797,30504.02344,21541.25391,29426.1543,35436.20313,22928.22461,42052.66797,33795.21484,49153.24609,0,0,0,19369.03906,17004.98828,16183.33887,10882.8584,5254.742676,4925.283203,null,24,"519.50-H2",null,null,577]
[664.4526649951517,301.5774783,38563.32031,30837.00195,39095.49219,45018.37109,33847.03906,40201.62109,42687.66797,37523.90625,35387.90234,37669.4375,30046.50586,45901.98047,36971.19141,20722.625,22666.33203,25316.61914,20075.48828,12570.00195,15913.13965,11477.375,9377.270508,null,24,"potential bp",null,null,578]
[548.5364868981222,306.8307332,18510.12695,13303.79688,27013.96875,16421.07227,17705.96094,27194.25391,13088.7334,16067.81738,24800.94727,15120.09668,18811.61523,45447.36719,0,0,0,8362.375977,6369.732422,0,1417.291992,0,0,null,24,"546.52+H2",null,null,579]
[588.5476210588025,306.4971024,44441.30078,24903.51172,27964.50195,33483.875,20941.31641,25187.48047,30753.49219,17825.42578,19890.31641,21550.01172,16896.81055,29881.3457,1384.200073,0,0,8824.126953,5665.980469,6814.579102,3833.155518,2141.969482,1123.735596,null,24,"potential bp",null,null,580]
[549.5121951411843,307.2460581,25437.04688,18826.11719,14617.72852,27294.33008,23092.65039,17677.28711,19687.99219,21450.13477,19093.80078,22231.18164,19678.02539,43839.67578,0,0,0,13450.7041,10716.81738,6853.919434,4986.405762,3414.19458,2021.053833,null,24,"547.53-H2|S34 isotope #2",null,null,581]
[554.5478221018199,306.4918747,43638.95703,15693.16992,14445.52246,39352.55078,15293.40137,11591.2666,37435.63281,13548.23242,10188.97559,17589.20508,10424.69043,14023.84766,0,0,0,12437.47363,11312.83789,3993.92627,2972.431152,0,0,null,24,"552.53+H2",null,null,582]
[166.02663709849176,305.9189061,29284.74414,24128.10742,27582.94141,43031.76563,30099.15234,26443.07813,35866.30078,30611.07813,20080.45703,34133.5625,26277.1875,37548.98438,1916.797241,1604.524414,2127.95459,23952.73828,22150.80859,20037.76367,20270.34766,18899.72656,21069.04297,null,24,"fragment?",null,null,583]
[189.04259810772217,305.4129522,38600.09766,28462.52734,26887.89063,37601.74609,34318.70313,30824.9375,36892.94531,33309.19531,25527.11523,41219.34766,25822.23828,41918.17578,8757.189453,6520.787109,10519.62598,22197.39844,24098.60938,21092.49219,23288.9082,21982.36523,22435.59375,"CONTAMINANTDB_0066",24,"fragment?",null,null,584]
[112.12516200219991,305.2389047,29402.10156,24707.15234,27010.08008,38603.80859,36649.14844,32435,30900.60742,32127.36523,29031.93945,37555.52734,23901.69531,41526.09766,4231.549805,4021.113037,3570.812744,23941.68555,21081.14844,23886.23438,21504.71094,16965.89258,16459.77539,null,24,"fragment?",null,null,585]
[506.48955535634894,307.642176,36481.84766,17235.96289,14744.04102,39900.88281,18976.26563,13155.99414,38447.93359,22296.79492,15264.34082,38454.41797,23716.58594,31620.73438,0,0,0,16295.96973,14393.43359,10177.25879,5465.725586,3073.456299,0,null,24,"methanol|C13 isotope #1",null,null,586]
[670.5525380803755,303.6810016,20131.20508,11499.79199,14014.68359,22343.69141,12001.87012,14418.41797,16433.75781,16650.87891,12229.32813,19523.91406,12930.08984,39391.43359,0,0,0,7495.649902,4165.355469,3939.533203,3633.033447,894.8953857,0,null,24,"668.54+H2",null,null,587]
[647.6208537516501,307.250648,30845.12891,18473.30078,20362.84375,39270.66406,21207.29883,20131.5332,33136.56641,24728.34766,18649.93555,28292.71484,21249.67383,27689,0,0,0,14028.10547,7676.508301,4773.251465,3463.810547,1459.016357,0,null,24,"645.61+H2",null,null,588]
[569.5373822131411,308.7679407,36023.99219,22545.88086,24383.54492,34954.55859,22054.08594,26754.25,30979.0625,26061.86328,27323.03906,33014.77734,22104.24609,38850.45313,0,0,0,19088.54492,14285.30176,6328.23877,4625.672852,2995.396484,0,null,24,"563.53+H2|S34 isotope #2",null,null,589]
[668.5371440308153,304.1603519,21702.62695,14439.80273,12335.73047,27534.13281,17218.22266,16196.22656,24418.91211,15078.625,13719.29395,23925.56055,17305.19141,38828.95313,0,0,0,10499.31055,6011.161133,4468.978516,3759.374512,1761.084473,0,null,24,"666.52+H2",null,null,590]
[1074.6995388712653,302.3155241,16804.49414,18467.47656,27268.36914,38062.75391,20949.56055,28217.99219,21368.16602,21683.44922,25040.6582,35285.54688,25208.06836,38404.01172,3216.485352,1721.701294,1463.035889,15619.48633,14387.17285,9952.180664,13515.59863,10040.97461,9262.053711,null,24,"potential bp",null,null,591]
[579.5591068004343,307.3837869,16819.08203,9239.387695,23453.75781,16108.32129,12466.93945,23038.53906,14958.98145,13640.49121,25161.29102,16626.07617,12981.88574,37313.20703,0,0,0,6078.098633,4127.562012,0,0,0,0,null,24,"577.54+H2",null,null,592]
[541.5350002245893,307.4882488,34682.07813,17362.35352,13626.13281,33145.45703,19489.38672,11515.89648,33102.67969,16131.54883,9494.605469,18236.79688,10125.62695,13563.33691,0,0,0,14899.56152,10170.53027,3460.067627,2087.51709,0,0,null,24,"538.51+H2|C13 isotope #1",null,null,593]
[338.28223730965175,306.3439399,33772.47266,14571.41895,13630.03613,33270.20703,16175.73633,10746.77148,28806.61719,12328.12305,6964.972168,17401.67773,10755.69727,12005.20996,0,0,0,12329.80664,9752.432617,6738.635742,4360.061035,3477.040527,2350.330078,null,24,"336.27+H2",null,null,594]
[428.232792577959,305.5651434,21313.0332,17141.99023,21765.78711,25033.71094,22642.30078,23509.9707,21086.71875,20477.24023,22147.18555,26852.83984,19427.46484,33512.94922,962.2963257,944.055481,593.2279663,17383.66992,16132.22852,14225.05762,17055.63281,12869.11328,17049.97266,null,24,"fragment?",null,null,595]
[642.5207663711915,306.5654975,23324.19141,10646.94824,12246.37207,30092.4375,12728.05176,12075.69141,22945.54492,11779.99707,12969.23535,23801.25195,13404.9502,26031.31055,0,0,0,12547.00391,7960.649414,8822.792969,3775.593262,2217.171143,1579.04541,null,24,"644.54-H2",null,null,596]
[414.26538619970916,306.4156683,19489.81055,15294.31152,20408.50586,23021.02734,18251.62695,19408.16602,19896.08008,19295.31836,17984.26563,29018.32617,23005.24219,29797.33594,824.2178955,733.7810059,603.2520752,12455.95313,13790.21387,11675.95117,16234.11523,13296.33691,12441.07715,null,24,"fragment?|C13 isotope #2",null,null,597]
[640.5051745760055,305.8966675,20591.88672,7267.558105,8614.294922,29748.44922,10807.49121,3678.671143,22521.45703,9742.331055,7752.601563,22268.63867,12091.01758,11066.89844,0,0,0,9478.261719,6799.92627,6334.050293,4614.230469,2211.554688,1489.886963,null,24,"638.49+H2",null,null,598]
[1075.7028504020877,302.2525722,13483.11328,13649.84277,16102.0293,29688.74805,17854.75391,20772.79492,16500.99805,15293.85352,20881.66211,22288.44727,18610.79688,28230.48828,1918.169434,1175.097168,1153.495117,12196.60254,9172.992188,6216.458984,8335.90918,7958.296875,7605.759277,null,24,"potential bp|C13 isotope #1",null,null,599]
[279.15521372907403,307.4022362,22291.375,21399.31445,23488.24414,24056.81055,22632.19336,21918.49023,25211.00781,21916.66992,17464.55078,29118.30859,22773.23438,24502.24219,14116.98145,9560.53125,14902.7168,14609.375,13020.82617,15557.16016,15004.38184,14043.52539,15173.82129,null,24,"fragment?|C13 isotope #1",null,null,600]
[524.5371270154551,303.5588684,13186.44141,16140.58887,16149.38086,18814.50781,19395.06836,18130.20313,16151.78906,19891.61133,15131.5957,16804.16406,16409.65039,27207.89844,0,0,0,8429.586914,4323.232422,2106.258301,0,0,0,null,24,"oxidation>H2O elimination|C13 isotope #1",null,null,601]
[607.562510040172,306.8500511,23280.64844,18163.30469,23212.96094,26263.71094,18494.64648,23426.63086,16478.74219,12042.59082,18116.24805,16264.34473,10520.61621,18467.90234,3347.114258,3378.932129,2858.646973,8393.450195,6437.928711,4351.175781,2496.925537,0,0,null,24,"potential bp|C13 isotope #1",null,null,602]
[541.5074284081611,309.0332811,23856.76367,12725.2207,10237.33008,25531.50195,12623.28027,8518.487305,21099.92773,11744.79883,10399.74219,21195.10938,13666.45605,14641.37988,0,0,0,11453.51172,9805.323242,7720.191895,5348.097656,2954.166748,1752.282715,null,24,"bp|S34 isotope #2",null,null,603]
[592.5902838178864,305.5312384,23904.23828,25485.49609,10730.51953,24785.93945,14805.1875,7164.424316,25424.23242,18934.54102,7643.359375,24633.60352,12362.61328,11523.10254,7298.129883,2318.057373,2010.496826,9586.40918,5485.105957,3903.39624,3490.882568,4407.766113,2970.436035,null,24,"potential bp",null,null,604]
[551.4984583772988,306.8794294,16521.13086,21981.18359,19431.00977,19494.80859,24510.60547,22542.10742,17135.05273,17912.16602,21938.08203,17305.63672,15350.36719,24958.30078,6548.616211,5907.20166,4774.290527,11030.4668,11851.88477,6400.722168,5481.93457,3420.004883,2471.812256,null,24,"potential bp",null,null,605]
[557.5296052695567,308.4915619,21078.9043,13900.77051,12609.77734,21379.57617,17452.51953,10912.7002,18797.62695,13257.1709,13382.46094,24770.54688,11453.11328,20695.23047,0,0,0,10929.11719,11118.29395,4187.499512,2415.249512,0,0,null,24,"plus h2o|C13 isotope #2",null,null,606]
[546.5200166959763,306.7003746,9280.777344,10187.28711,10350.89746,13875.20215,10612.8916,13521.04297,9268.50293,10497.37207,12156.61621,12295.49219,11016.71582,22849.70703,0,0,0,4961.690918,4828.397949,2802.722412,2489.423096,0,0,null,24,"548.54-H2",null,null,607]
[616.5070168274541,306.6324988,14422.53516,8043.373535,13546.50098,16551.61133,10463.18262,18995.74219,12524.01953,3171.717041,12063.95215,16343.5918,13243.59473,22665.49609,0,0,0,8565.34668,4575.949707,4801.338379,3185.163818,1235.789673,964.1181641,null,24,"potential bp",null,null,608]
[518.4890200016139,307.959003,17685.10742,9771.920898,7799.385254,18861.18555,13656.52051,8130.312988,13074.60938,12701.4248,8683.961914,16589.79102,13896.1377,21939.44727,0,0,0,9336.390625,7452.074707,5935.437988,3366.769775,2837.649658,1595.987793,null,24,"520.50-H2",null,null,609]
[690.5199742927098,304.8844712,14837.78809,8883.521484,7802.358887,21828.08984,10671.7373,8959.03125,14784.67969,10968.52051,10583.20801,20455.39063,14762.58301,20095.48047,0,0,0,11493.94824,7612.001953,5391.090332,4420.951172,2199.900146,0,null,24,"688.50+H2",null,null,610]
[583.5529318528961,307.3606437,10231.27246,8231.249023,19655.91992,11157.19922,9296.595703,18290.06055,11117.8252,8692.163086,15551.26563,6348.643555,8232.650391,21802.94922,0,0,0,5072.881348,4261.158203,0,0,0,0,null,24,"581.54+H2",null,null,611]
[428.365235999214,306.3360545,21509.99414,17693.61523,6922.663086,20371.19141,19523.31641,7474.95459,16993.45313,15955.80078,6856.249512,17406.95703,14334.18457,12835.12109,0,0,0,10775.26465,11333.92676,9817.799805,10661.62109,7239.69873,7192.092285,null,24,"fragment?",null,null,612]
[666.5208696388903,304.9247216,19908.24023,9684.541992,8605.061523,20078.76172,9873.168945,12037.0752,18700.52344,10853.46875,9488.352539,19123.9043,13197.16406,21005.33398,0,0,0,10284.19336,6941.165527,4041.712402,2876.555908,1781.132446,1276.826416,null,24,"668.54-H2",null,null,613]
[573.5093532386473,308.2085894,9315.629883,7991.403809,8388.390625,12509.63281,6870.739258,8472.211914,6771.553711,6594.402344,12063.38477,13063.61816,10462.34375,20974.29297,0,0,0,7875.166992,6712.217285,3143.147705,2192.665527,2134.003906,0,null,24,"potential bp",null,null,614]
[692.536109291868,305.8065542,15242.92383,7904.062012,9115.756836,14508.4502,10692.56152,8627.042969,14082.99805,8499.457031,8914.952148,11221.59375,10963.29688,20919.01172,0,0,0,6350.944824,5518.514648,2963.736572,2219.290039,2185.175781,1684.897949,null,24,"690.52+H2",null,null,615]
[354.2763400220068,309.9895244,7948.280273,6238.224121,9198.477539,9057.918945,7847.121582,12751.65918,7669.570801,6487.817383,9716.260742,7984.527832,6414.505859,20613.07813,0,0,1853.756592,5301.94043,4834.144531,4590.963867,3664.452148,3369.829102,2226.237549,null,24,"fragment?",null,null,616]
[453.2855539207829,306.3010017,10327.15918,7057.37793,10627.50879,12046.94043,15011.22754,9919.932617,10954.24219,8822.75293,10909.24707,12344.47754,11100.25781,20266.29883,0,0,0,7170.596191,4900.679199,4539.720215,3733.057129,2683.999756,2173.240723,"CONTAMINANTDB_0171",24,"fragment?",null,null,617]
[804.5419624881838,305.1282247,12406.61328,12246.23535,12971.91797,16582.85742,13926.35059,15968.1123,12096.51172,12737.56152,13051.61035,19510.52734,13612.91895,19992.58789,0,0,0,5998.703613,6529.099609,7805.235352,5602.424805,4325.189453,5965.494141,null,24,"potential bp|C13 isotope #2",null,null,618]
[577.5432250519699,307.596429,8304.43457,6883.949219,7907.34082,6153.518066,6230.654785,7034.823242,6654.19873,8159.682617,9057.117188,7601.23584,6344.907227,19946.19141,0,0,0,3733.966553,2892.994629,0,0,0,0,null,24,"579.56-H2",null,null,619]
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[121.539937833784,2352.319534,5393065,5231144,5305437.5,4532312,4207445.5,4939841.5,5242295,5012744,5867221,5183659,5309664,4919373.5,5029501.5,5218591,5169150.5,4908177,5259834,4950998,5177369,5088199,5039559.5,null,25,"bp",null,1,671]
[81.01493886664015,2346.888102,191721.9063,199505.9063,178399,171192.3125,178617.9531,175155.3594,180332.4375,189298.8594,172710.9063,179864.5156,191908.2656,185580.3125,191547.4375,182573.5,197186.5625,175652.7969,184186.5,169142.8281,195914.0156,167073.1094,157922.2188,null,25,"fragment?",null,null,672]
[105.04258701633337,1170.45048,5865954,4060451,3433165,4343345,4376459.5,3256947.75,5081587,4456896.5,3388163.25,3903682.5,3725165,3899917.5,6223.370117,2219.273926,9416.813477,3323227.25,3688122.75,3975730.5,4542624.5,4169339.25,4244183,null,26,"bp",null,1,673]
[103.0997505442012,1177.530004,2159871.75,1669461.375,1465270.75,1792456.5,1981153,1281381.125,2120335.25,1904578.875,1626502,1598655.125,2037400,4218268.5,0,0,1240.006226,1708746.875,1877127.625,1860046.875,2143777.75,2159381,2110033,null,26,"fragment?",null,null,674]
[75.0319953452858,1174.667143,2947983.5,2308947.5,1833783.625,2233420.5,2494213.5,1534355,2571395,2464082,1802013.5,1957351,2048610.875,1846053.375,2405.134766,1287.320557,4758.960449,1842398.375,1985741.25,1904346.875,2189700.25,2274912.5,2078972.75,null,26,"fragment?",null,null,675]
[168.05114631396782,1168.508328,299583.5313,270365.2188,215751,343545.75,295635.75,207361.7344,313703.2188,284975.0313,210098.5938,322139.1563,253397.625,109262.9063,0,0,0,291265.5625,277184.3438,310991.4375,298535.5,343036.0625,319180.5938,null,26,"2M+ACN+Na",null,null,676]
[87.0320077768549,1168.250006,247412.8906,164833.4688,134574.4688,167011.5625,163693.5469,122190.8984,190696.2969,179257.6406,126796.7422,155421.9375,143678.1406,149351.5625,1546.695801,1575.970947,1827.901001,124708.6094,148988.0781,156519.75,172717.4219,170262.0313,164455.9844,"CONTAMINANTDB_0013",26,"minus h2o",null,null,677]
[106.04584236946455,1169.191115,189292.7188,131306.0469,105898.1484,134706.5313,143659.3438,101840.0234,153234,134140.4375,107555.9063,112782.9688,119685.9141,121854.4922,0,0,0,106741.1719,123334.2188,117607.1094,134773.5469,125723.4844,132882.25,null,26,"bp|C13 isotope #1",null,null,678]
[154.03539827480324,1165.806661,154174.5313,129524.0625,141342.7031,106240.9219,99465.25,154428.7813,114142.5078,109913.3594,109878.2422,93996.05469,117416.4375,62888.94141,0,0,0,69358.10938,116977.6094,108392.6641,113185.0078,132156.5156,108287.375,null,26,"potential bp",null,null,679]
[113.058928409714,1164.702779,112398.5469,117503.0078,76114.26563,121829.8359,94488.83594,99392.86719,99768.42969,82826.83594,74881.42188,102641.5781,91351.5625,27751.95508,0,0,0,148253.9531,105089.4844,71692.46875,84586.10938,85759.57031,80965.21875,null,26,"potential bp",null,null,680]
[255.0776280218357,1170.037144,109117.6797,62067,25541.53906,80867.99219,56739.14844,26430.32422,80388.07813,47159.91016,25890.94336,46299.94141,37776.23438,28134.61328,696.2225342,987.3720093,799.4797974,39808.92969,43860.51172,45273.74609,52433.17578,47147.36328,49086.74609,null,26,"potential bp",null,null,681]
[116.05858542901142,1176.011422,90762.27344,66690.16406,50368.01172,64438.86719,66629.89844,38242.19922,63153.84375,60139.70703,51856.32422,51535.23438,57781.92188,52058.01172,1117.248169,1064.868164,1259.411011,51001.39844,49449.91016,46338.87109,55861.82422,57338.49609,50458.5625,null,26,"potential bp",null,null,682]
[76.03526834071354,1173.827779,58051.98828,43546.59766,31543.33008,41224.74609,48165.85938,27007.53906,47670.75391,43003.41016,33475.57422,36998.36719,36794.68359,32609.73438,0,0,0,32985.91406,34888.24609,33373.16797,42550.89063,40364.22656,41395.22266,null,26,"fragment?|C13 isotope #1",null,null,683]
[133.03456671445053,1168.935567,39872.23438,50409.48047,34690.57031,43997.34766,39860.07813,33604.25,40933.04688,35800.98828,25325.3418,42899.875,37032,34899.78906,0,0,0,41029.71094,42389.20313,39649.48047,45265.05469,47530.58203,43865.37109,null,26,"potential bp",null,null,684]
[103.10294764596597,1176.791104,16032.85938,13704.14844,12531.56641,11238.08691,12100.32422,9386.873047,13919.15332,14201.83203,14201.39844,11434.89844,14580.30371,31078.73047,0,0,0,11548.66797,14648.11035,14298.39746,15188.22168,16386.62305,15597.20996,null,26,"fragment?",null,null,685]
[107.04676362072247,1169.268338,26444.95508,19050.18945,16988.72266,22692.96094,20189.71875,14384.97363,23588.23828,19418.39648,14954.06543,19207.20703,18717.87695,16513.94727,0,0,0,15638.25781,16830.12305,17223.32617,19882.54492,18650.30859,19007.83398,null,26,"bp|O18 isotope #1",null,null,686]
[115.02692667414506,1163.354445,25752.4043,19286.54102,13816.13086,19240.26563,19998.99805,13935.04004,21384.16797,19831.58789,14486.31836,15730.86426,15608.69629,14848.5791,0,0,0,14953.7207,17349.12305,15832.80273,17693.93164,17526.96484,18225.35156,null,26,"potential bp",null,null,687]
[283.0725192489599,1163.250007,24459.77734,16979.16797,7284.384766,20198.01953,19953.96875,4947.252441,18573.41211,15139.66602,7548.136719,17408.14648,15535.03613,9131.694336,0,0,0,14628.50098,19994.07031,19827.17773,17608.5332,19431.99805,15257.69336,null,26,"potential bp",null,null,688]
[103.10506994713747,1178.552233,13898.36719,10011.93848,10076.42773,9663.375977,11925.17676,7549.771973,13091.56055,10925.21484,11860.23047,14462.31055,12188.75781,23918.1875,0,0,0,11929.39648,12321.12793,10960.63867,12496.28027,16218.28613,10849.35938,null,26,"fragment?",null,null,689]
[283.07246144896703,1168.918425,20652.92773,13454.06445,5450.44043,14639.8623,14838.12988,4742.581055,20980.45898,15910.30176,7548.136719,16193.66113,13988.0293,8198.600586,473.8414612,0,0,13604.64648,16912.23828,19827.17773,17608.5332,15728.83887,15257.69336,null,26,"potential bp",null,null,690]
[75.03529936680691,1176.455627,19540.38672,13615.4375,12162.20898,12192.12695,18654.91016,11144.83496,14101.7793,15828.26563,11278.28809,0,18360.64063,14539.47754,0,0,0,0,12075.20215,11222.03809,12165.7627,16074.07324,12819.6748,null,26,"fragment?",null,null,691]
[151.0244693137696,1168.403327,15328.14551,12432.60254,9923.508789,16273.49414,12737.00098,9507.294922,14819.55273,11574.51953,9522.931641,14551.02539,10690.05469,5850.157227,0,0,0,13863.46387,13836.35645,12807.86426,17149.98438,17107.99609,15813.04785,null,26,"potential bp",null,null,692]
[150.04042732372545,1166.657776,15272.69336,16245.91699,10272.28027,15338.33594,13665.28809,10353.63281,16157.47949,14641.15039,9435.060547,16802.33008,13829.70508,6489.097656,0,0,0,14052.15039,14235.63574,14970.8623,15521.42188,16070.23535,16468.74023,null,26,"potential bp",null,null,693]
[451.12980773924926,1177.045003,14470.55566,12096.56934,6305.532715,11222.06055,10109.87988,4030.453369,14037.08105,11600.01758,6297.583496,10033.82227,9838.496094,10971.6123,0,0,0,8011.20459,10958.36328,9806.118164,10588.16113,11097.0332,10307.22656,null,26,"potential bp",null,null,694]
[302.05427218926627,1164.52223,14408.13672,8368.918945,5929.729492,10002.16699,10121.40527,4609.666504,13513.6709,7969.617188,4523.484375,7118.168457,9497.305664,5576.45459,0,0,0,7784.102051,8645.443359,8391.230469,9453.541992,8778.116211,7421.359863,null,26,"potential bp",null,null,695]
[134.05775400435644,1163.947781,14282.56152,9684.526367,6406.42334,9100.108398,9237.066406,6474.39502,10874.31055,9768.117188,7861.058594,8840.770508,9200.65918,8245.152344,0,0,0,8230.908203,8568.336914,7709.111328,9230.24707,7805.963867,8769.493164,null,26,"potential bp",null,null,696]
[106.03953576598914,1169.776116,12213.32715,8961.487305,7848.012207,11122.78125,14153.72852,6927.570801,10153.41797,9997.030273,6871.474121,9137.490234,9183.06543,7643.910645,0,0,0,6866.842773,7213.281738,9313.444336,9601.976563,10564.94043,9171.81543,null,26,"bp|N15 isotope #1",null,null,697]
[169.05435811021007,1169.872233,11370.33984,10587.68457,7945.513672,13767.92285,10071.10742,6505.721191,13994.51953,10012.70996,7527.013184,11698.0293,9278.555664,4547.517578,0,0,0,11331.89453,10684.86719,10312.69141,11375.39844,12381.30566,11831.90234,null,26,"2M+ACN+Na|C13 isotope #1",null,null,698]
[133.05046612209705,1165.050557,13969.48145,11253.49316,7872.409668,11035.52832,10541.74121,6241.097168,12432.94336,13423.69629,8935.759766,2644.78418,9074.634766,11157.38281,0,0,0,8293.423828,9585.101563,9811.40332,10375.81445,10693.39648,9675.62207,null,26,"potential bp",null,null,699]
[275.0430626221327,1168.503343,13957.7334,9030.760742,7867.171875,12592.3418,12467.64258,7334.084473,11681.98047,10319.75195,7747.810547,11162.69531,8607.613281,6983.501953,0,0,0,7666.127441,10438.02832,9673.311523,11708.77539,12265.98047,12694.11035,null,26,"277.06-H2",null,null,700]
[259.12802714854854,1164.699436,10961.06836,11234.55566,6074.475098,11860.74707,9067.046875,4626.333496,9104.548828,8602.253906,7577.591309,13095.33496,8029.926758,2904.728027,0,0,0,9777.416016,8551.250977,9796.163086,7514.073242,7594.519043,8938.293945,null,26,"potential bp",null,null,701]
[289.0586385036549,1172.465007,12303.36035,12789.95703,7617.818848,11345.49609,11668.09766,6456.114258,11879.15234,9138.984375,6792.774902,11062.34961,10162.62598,5873.4375,0,0,0,9521.78418,12555.07227,10713.81348,11537.22656,10416.23242,12202.24805,null,26,"potential bp",null,null,702]
[112.52131621769502,1169.942227,10728.86523,11013.88965,11861.68262,11307.16602,9529.34082,8704.529297,10465.67969,9072.40332,9240.355469,8960.800781,10745.08789,11085.60938,0,0,0,11054.05273,10979.77051,11005.16992,12194.23828,10776.51367,12069.29785,null,26,"potential bp",null,null,703]
[277.05972338197785,1172.478895,10893.2373,5429.728516,3499.021973,7661.148438,4791.570313,3910.351563,6655.163086,4657.166016,2295.025635,5775.644043,3443.30249,1749.588501,0,0,0,3709.024658,5103.55957,4915.083496,5096.273438,5667.747559,5465.966797,null,26,"275.04+H2",null,null,704]
[77.03620471192473,1173.993347,9831.584961,6499.744141,5339.203613,6549.979492,7166.217773,5225.87207,8064.866211,8093.688965,4501.15625,5657.26123,5831.05957,4948.547363,0,0,0,5862.29834,5852.21875,6859.145508,7756.198242,6002.927734,5981.853516,null,26,"fragment?|O18 isotope #1",null,null,705]
[156.05344862524834,1163.095018,9610.567383,6952.796387,6106.458984,5421.679688,5864.679199,5117.789063,6333.553223,6446.67334,5564.459473,5403.212891,5726.671387,5601.25293,0,0,0,6109.578613,5392.902832,6022.077148,5095.754883,6305.330566,5206.774414,null,26,"potential bp",null,null,706]
[146.53995799480734,1162.502218,6878.741699,7734.228027,5994.243652,6165.221191,8708.456055,6574.022461,7802.619629,7686.293457,7299.073242,7931.02832,7495.592773,6970.376465,0,0,0,7373.751465,7754.954102,9523.876953,8063.083984,6879.974121,5520.838867,null,26,"potential bp",null,null,707]
[316.0696644604764,1161.705553,8110.855957,5356.924316,3064.065674,6649.72168,5855.045898,2680.896973,9140.076172,6746.521973,2786.121826,7652.449707,5705.749023,2671.638428,0,0,0,6244.996094,4961.811035,6033.79834,5834.954102,7211.133789,8078.81543,null,26,"potential bp",null,null,708]
[256.0809626324688,1174.184448,8390.604492,5446.088379,2155.074707,7218.726074,4076.980713,2144.97583,6362.70752,4561.510254,1681.6698,4796.916992,2758.553955,1808.845337,0,0,0,3210.79541,4546.041016,3718.150391,4028.219238,4270.959473,3394.105957,null,26,"potential bp|C13 isotope #1",null,null,709]
[211.02691264905363,1164.536119,6778.232422,5663.597168,4929.328125,4987.085449,6258.277344,4203.626465,7150.011719,5844.763184,4364.067871,5637.118652,4981.218262,4853.09375,0,0,0,5205.165527,6922.259277,5873.094238,7412.76416,6181.166016,4837.904785,null,26,"potential bp",null,null,710]
[226.999310621101,1164.183703,5073.308594,4273.723145,3568.542725,5268.851563,5227.289551,3090.07959,6738.931641,6179.123535,4019.94043,5109.776367,4483.420898,3499.324707,0,0,606.843689,5998.313965,3058.321533,4223.291504,4560.635742,4752.390625,5024.871094,null,26,"potential bp",null,null,711]
[188.99487929920255,1172.39723,5057.93457,4859.74707,4978.972656,3962.965576,4383.431152,4255.434082,5164.964355,4900.24707,3281.603027,4873.951172,4259.302246,4192.208496,0,0,0,3625.375244,4418.502441,6136.99707,6041.464844,4082.503174,5612.668457,null,26,"potential bp",null,null,712]
[176.01725490627405,1165.198337,4645.087891,3873.646484,3607.341309,5111.22998,5358.875,3499.972656,4019.817383,3736.531982,3417.592529,4522.645996,4138.727539,3103.434082,0,0,0,2597.272217,4925.055176,4000.538086,3345.247314,5156.48877,3589.870605,null,26,"potential bp",null,null,713]
[291.0152432587294,1167.688828,5217.023926,2993.383057,2741.157959,4038.820801,2918.033203,2495.866455,3487.089355,3187.093018,1370.130005,3425.102539,3253.574707,2576.282715,0,0,0,3171.446045,0,3151.396484,4413.956055,3174.345703,3544.643311,null,26,"potential bp",null,null,714]
[248.0321015852664,1172.122789,5199.667969,3993.08252,3498.979004,5170.209473,3635.35083,3286.753906,4124.516602,2870.124023,2830.742676,3686.880127,3305.463623,3604.099854,0,0,0,3719.979736,3721.968262,4250.04834,3316.573242,3652.690674,3747.496826,null,26,"potential bp",null,null,715]
[88.0353071048791,1169.93889,5071.762695,3429.014648,2720.712891,3705.129883,3649.099121,3019.128662,4142.163574,2960.665771,2331.841309,3524.457764,3504.578125,3728.582275,0,0,0,2824.909912,2774.711914,2710.367676,3343.288574,4048.679199,3332.588623,null,26,"minus h2o|C13 isotope #1",null,null,716]
[101.02661190007619,69.55429513,5452452,5244459.5,5382489,5407516.5,5092582.5,5390952.5,5267397.5,5046958.5,5250494,5335608.5,5215767,5301002,5234900.5,5559660,5468944.5,5296173,5361365.5,5152798.5,5552556,5380489,5286595.5,null,27,"bp",null,2,717]
[93.03785289331098,76.81374305,1519605.25,1422916.625,1518706.75,1525432.875,1456883.875,1516820.5,1463099.25,1358903.625,1526367.375,1523035.375,1428699.5,1545128.25,1478367.5,1596218.125,1608667.375,1494104.75,1471938.875,1385319.5,1575319.75,1564928.125,1465088.875,null,27,"fragment?",null,null,718]
[166.00565569198977,77.62077114,1206770.5,1174161.875,1266536.75,1285012.25,1171556.375,1254092.375,1133498.875,1092201.375,1153240.5,1238890.5,1195204,1246357.875,1246832.875,1282767.375,1298074.375,1280296.75,1167211.875,1130791.875,1292457.625,1304676.5,1184333,null,27,"potential bp",null,null,719]
[101.52814017677774,67.13246173,460508.125,476782.0938,480111.7813,442365.2813,440113,464477.0625,447612,429616.5,449887.75,466717.7813,453332.75,468376.3125,466241.4688,482862.625,467123.4375,477855.75,457334.7813,469063.0625,497165.6875,458302.3438,470483.8125,null,27,"bp|C13 isotope #1",null,null,720]
[94.03656106540234,75.77014215,220929.9063,209521.6563,224766.5469,225175.0313,218034.2188,216603.9219,218056.4219,200259.3281,245084.5938,225878.7031,215426.9688,223122.5625,223021.7344,221204.375,240169.2344,220933.4844,216761.9219,213365.125,235418.7813,234068.7813,217603.3906,null,27,"fragment?",null,null,721]
[308.1964053536776,61.84621448,207945.0469,182248.5781,152090.2813,164667.5781,166679.125,158231.4375,166502.1406,160500.9688,174268.5313,212305.8438,175866.5781,192126.75,155682.1094,238615.375,204533.5781,145496.8125,190425.0781,163847.7656,236351.7969,192921.5,187018.7188,null,27,"potential bp",null,null,722]
[308.1964075536774,62.8695904,207945.0469,182248.5781,152090.2813,164667.5781,166679.125,158231.4375,160589.0313,160500.9688,183080.3125,212305.8438,175866.5781,192126.75,170284.9375,238615.375,204533.5781,145496.8125,190425.0781,163847.7656,236351.7969,192921.5,194636.7188,null,27,"potential bp",null,null,723]
[274.9711116306362,72.05054746,202921.2344,203554.8125,203319.5156,212502.875,183197.0156,210982.0781,185480.2031,188196.8438,201972.8125,213849.1719,215871.6875,219065.6406,206798.125,201249.2188,206620.4375,221542.2031,205400.0938,195490.375,218648.75,207735.2031,227188.6875,null,27,"potential bp",null,null,724]
[93.53834892472503,66.43339947,191964.0156,205800.2031,196877.6563,198393.9844,185010.8438,170790.4375,188112.8438,153397.5,186183.0313,202053.9688,187334.6406,172422.2813,197565.7969,187631.9844,174001.3125,205705.9219,195043.7344,180477.8906,203630.4844,194395.7969,202582.8438,null,27,"fragment?",null,null,725]
[256.96042885241775,68.73540388,176836.375,171200.2656,164329.3594,190686.5469,157131.0938,170792.3125,164294.9688,181343.0781,197832.5625,182377.8906,183477.9688,177939.4531,185624.9844,179769.625,188915.25,189233.6406,174502.6094,173323.2813,200521.0625,185881.5938,175016.4063,null,27,"potential bp",null,null,726]
[206.9780367469802,76.44863347,147905.5313,147346.3281,137929.7656,159007.7344,136594.125,156235.2188,145874.0469,136388.5,137940.0625,151226.8125,146889.1875,163810.6406,151388.7031,160888.6875,167303.0313,149086.125,144903.2813,136247.9531,159982.9531,149293.6875,148271.3594,null,27,"potential bp",null,null,727]
[142.03238256223966,74.76505697,129065.3594,121539.7656,118492.7109,115047.2188,112829.7344,129018.4922,126051.4141,117530.125,142000.8125,130882.3594,144484.9219,115307.5625,120351.6797,129905.75,142545.6406,144487.4063,120874.5391,129646.5469,135537.125,129811.9453,132701.75,null,27,"potential bp",null,null,728]
[103.0228954017779,65.94344275,117785.3359,118118.8438,117468.2969,121081.0781,107442.7344,121780.1484,115222.75,114594.1563,113069.7813,118088.5156,113312.2656,118120.6875,126425.3516,118750.4375,117370.8594,122084.375,115813.4531,121546.3828,134000.1563,125783.9531,114971.4844,null,27,"bp|S34 isotope #1",null,null,729]
[196.99366885359714,67.20611917,110062.1563,99346.1875,96540.94531,94825.80469,90377.90625,94331.99219,99843.11719,102287.0859,104870.6094,108102.1563,111186.1406,103696.3281,100909.0313,98528.41406,108933.4297,107886.8281,102470.9297,102626.4219,113062.0391,107857.8828,103791.8594,null,27,"potential bp",null,null,730]
[224.9885316204388,72.35081809,92532.92969,87008.16406,88599.53125,90804.125,83436.72656,89573.875,85114.63281,89491.46094,88176.875,88531.71094,92770.26563,89244.64063,92924.20313,87332.61719,90604.67188,95401.19531,94435.05469,87028.22656,101018.3828,95566.77344,85516.375,null,27,"potential bp",null,null,731]
[101.52506677508185,64.19263803,73675.85156,66058.6875,58901.30859,66273.51563,62010.23828,63169.40625,67430.82031,65127.07422,63669.41797,63509.48047,68408.44531,65136.38672,64789.125,59720.59375,65473.15234,63337.94141,61751.17578,59465.35547,63325.42969,65641.95313,57383.11719,null,27,"potential bp",null,null,732]
[178.98304772904729,73.36394283,44199.23828,50150.01172,44026.47266,49065.80078,45522.50391,48115.46484,49673.72266,48673.65625,46179.26953,48783.60938,50502.49219,47159.01953,51999.50781,42620.78906,57298.24609,51197.76953,45361.60156,50050.35547,55892.92969,56771.51953,48172.33984,null,27,"potential bp",null,null,733]
[167.0088478000415,75.93199049,43805.62109,49239.40234,42724.36719,50309.77344,42280.76953,43481.79688,43418.27344,40979.70313,41688.63281,46027.41797,44081.19141,43322.01172,45706.08203,45842.14453,52038.04297,49848.06641,44170.67188,46185.04688,51607.03516,45299.5625,46515.45313,null,27,"potential bp|C13 isotope #1",null,null,734]
[239.15777791022387,60.59304283,40107.9375,36373.16016,27925.72656,30371.98828,35594.94531,31023.95313,30960.29688,32384.3457,33636.9375,43091.26563,32155.29688,34719.22266,35009.34375,46706.30078,37544.83984,31990.51367,36789.10156,30616.67383,44724.92969,34582.26953,37784.125,null,27,"potential bp",null,null,735]
[110.0318276595047,69.320262,35373.86328,32036.15039,28761.66797,37664.02734,27853.21484,26046.86523,27691.26953,31617.99219,30370.8125,36791.8125,30511.9082,36760.73047,41705.76953,35632.48047,30129.99805,42158.30078,32845.84375,26070.80664,31723.24609,25513.21094,29372.95898,null,27,"potential bp",null,null,736]
[102.02437825062988,65.52244295,31633.5918,31963.83594,36788.17578,31553.19141,24536.26367,32905.08984,27908.02344,31321.4668,31645.75,30902.52344,30940.58203,33200.19141,35345.41797,34764.37891,30626.52734,37753.27734,34652.5,29431.77344,33439.08984,28873.42969,31122.19141,null,27,"bp|N15 isotope #1",null,null,737]
[101.03389670409472,64.63756198,22785.70508,26110.10938,24838.1582,26377.88086,24676.02344,25197.13086,25202.40625,23750.72461,26376.20508,25910.25586,23767.00391,25060.45898,24533.82813,26776.75977,23014.42188,22332.01563,24591.87695,24045.36914,26534.49219,26457.94336,23992.97461,null,27,"centroid artefact",null,null,738]
[93.53630221361406,74.59119542,23825.65234,16526.70703,16707.45898,18689.23438,17687.72852,20557.16602,18084.99805,16734.19336,18016.36328,18741.50391,17342.47656,17893.73828,18989.14258,12639.40918,13043.78906,16699.67578,17175.66406,20328.70703,19828.91992,17315.4668,17917.63867,null,27,"fragment?",null,null,739]
[94.53820919842295,76.22582844,17937.48633,17534.55273,15050.87305,18404.3418,14932.67383,18284.76172,16016.92578,15491.8877,19141.10742,20643.48828,15674.25684,16433.55273,15777.44727,15924.62305,16409.00977,14975.17676,19072.41406,17311.94922,16560.23438,17084.72461,15880.62109,null,27,"fragment?",null,null,740]
[103.52461857871857,61.29323324,10960.07813,9853.142578,10453.59961,12002.80078,10567.79297,9985.773438,10257.14844,9341.311523,11894.26172,9873.183594,10469.36328,10096.6709,9633.520508,12844.19531,12730.33594,10102.80273,9785.048828,9576.470703,9668.048828,9628.905273,10907.27344,null,27,"potential bp",null,null,741]
[325.3709433042245,652.5582828,242910.4219,285241.625,4139027.5,475272.5313,368882.7188,3573866,197025.0469,295896.3438,3113111.25,341961.125,265856.625,5354879,112875.0156,103248.3906,124153.6797,355754.7188,372666.4063,389739.3438,388571.7188,348920.3438,337498.4063,null,28,"bp",null,1,742]
[326.3741237087478,652.2002825,47776.46094,52690.80859,991681,108577.7891,81858.67188,890022.75,36685.55469,60118.08984,761195.5625,70534.57031,53646.72266,1260799,20373.44141,18629.19922,23082.42773,75685.38281,80526.55469,86374.03906,78471.86719,72414.1875,67058.28125,null,28,"bp|C13 isotope #1",null,null,743]
[327.3773929148956,653.2617217,4106.577637,4841.525391,99632.17969,7742.226563,7631.594238,77162.83594,3148.238281,5461.481934,70531.76563,5875.601074,4915.285645,125284.1875,1913.923218,1550.5979,2671.866455,6097.591797,6519.526855,7740.355957,6152.948242,6549.314453,5563.664063,null,28,"bp|C13 isotope #2",null,null,744]
[134.5232633257654,647.7659999,7350.755371,9574.299805,18322.83203,10306.83203,11112.31152,13651.47852,8197.783203,11310.37891,12180.67285,9496.448242,10066.78027,22724.72852,1108.162964,1416.024658,1708.917725,12804.18848,7937.866699,11935.5,11545.76758,11286.97168,7819.40625,null,28,"fragment?",null,null,745]
[311.35524368755887,653.4094296,2851.590088,2831.486084,10795.60742,3686.404541,2781.033203,10355.80273,2092.008057,3512.227539,7905.48291,3343.316162,2612.415283,13334.0957,2370.165039,1954.735229,2389.526855,2379.959961,2943.694092,2867.508057,2399.425537,2226.514893,2643.431152,null,28,"methylation (-H2O)",null,null,746]
[359.3548920637942,655.4640067,2026.320923,1785.183716,8887.225586,3224.96167,2621.904785,5515.806152,2506.604492,1784.512573,5825.581055,4235.777344,1576.525757,9885.37207,1035.39502,888.2425537,1364.348022,2103.040771,2094.984375,2033.677246,1574.863281,2013.936401,1692.848022,null,28,"potential bp",null,null,747]
[257.10304423928847,1206.273329,5222937.5,5302653.5,4446877,4566564,5300774,4449846.5,4250235,4901341.5,4290011,4029892,3893208.25,4718075,0,0,0,3135849.25,3433293,3731260.75,3868834,3618406.75,3693498,null,29,"bp",null,1,748]
[279.08487413761316,1207.537774,1141048.875,1147794.5,955321.375,1058623.625,1224183.375,991676.625,1098076.875,1184466.875,972684,999878.25,936307.3125,852406,0,0,0,771045.0625,910472.0625,954647.1875,1046189.625,1046829.625,992979.25,null,29,"2M+Na",null,null,749]
[536.1878330463705,1207.210544,690505.4375,689276.125,314964.5313,479908.5938,722503.4375,395414.8438,451052.75,582042.25,348843.4688,328679.2813,273539.2813,359328.8125,0,0,0,129514.1641,207571.5313,223554.5,250701.5781,265428.2188,277034.3438,null,29,"potential bp",null,null,750]
[258.1062327457911,1206.695557,455569.8438,466458.7188,405417.0313,411494,466968.7813,410058.9375,375961.75,434157.5313,370173.3125,352667.9063,348853.5,421580.6875,0,0,0,270750.7188,310409.5313,323220.8438,332244.5938,327161.3438,328650.4063,null,29,"bp|C13 isotope #1",null,null,751]
[514.2059309235485,1206.193325,373586.7188,396331.875,220321.7813,262299,372161,231135.9844,223734.1406,288460.125,223491.7969,171052.0938,170479.9375,278154.6563,0,0,0,92063.77344,110235.4141,139067.9375,124170.1563,125993.8906,124506.0313,null,29,"2-mer",null,null,752]
[188.5515163194421,1208.558892,266583.9375,270431.8125,265955.6563,275700.5938,263408.9688,253185.1875,241678.5938,271324.0938,254498.5,246993.3125,245020.5156,260936.9219,0,0,0,208752.8906,232900.7188,247193.7344,249449.4688,240483.5781,244598.5938,null,29,"fragment?",null,null,753]
[276.07640219950434,1207.204441,223480.7813,208481.6719,174635.8281,195980.7969,202247.9844,169187.8125,165787.25,177167,162492.625,166173.1563,161545.7656,170347.9063,0,0,0,119287.1328,142805.3281,142587.7813,169288.7656,148253.9531,148446.0781,null,29,"potential bp",null,null,754]
[168.038206910109,1208.697614,125222.1484,124933.3047,113967.7656,127993.9063,125733.4531,124234.1641,120967.5234,121446.2734,119658.7031,110215.5,116159.6953,113759.6328,1635.825439,1726.080078,1661.668213,111613.1328,113116.0781,111446.5234,128651.2813,117123.5078,118244.7031,null,29,"fragment?",null,null,755]
[537.1914229080309,1207.202772,91767.60938,91122.67188,38417.35547,64230.46875,100358.0156,50709.63672,64137.6875,73815.625,45274.38672,42935.48828,36732.51953,53331.625,0,0,0,19915.99219,29399.69922,32974.72656,34233.9375,39081.45703,38267.23047,null,29,"potential bp|C13 isotope #1",null,null,756]
[89.04767452112128,1208.002377,95435.75781,69991.98438,62344.59766,58658,80839.86719,57844.06641,79156.01563,71577.28906,60589.70703,43127.71484,54488.67188,53594.48438,3740.853027,4664.116699,2961.486328,37829.08594,57016.25,64344.51563,60798.61328,60300.78516,53485.65234,null,29,"fragment?",null,null,757]
[280.087996915535,1206.946662,81464.73438,82510.09375,65856.33594,70662.44531,83824.96094,66910.52344,79365.91406,86854.48438,66763.71094,75725.53906,68302.27344,54683.45313,0,0,0,56311.16797,68341.63281,67884.97656,75806.78906,75113.0625,75065.27344,null,29,"2M+Na|C13 isotope #1",null,null,758]
[404.6278381423918,1206.699443,78778.72656,86827.70313,54201.55078,67706.29688,72749.75,63656.30078,60321.15234,68207.39063,64920.02734,58138.55859,47703.42188,52230.60938,0,0,0,31483.10352,38458.34375,37777.5,40756.46484,44809.48828,39117.07813,null,29,"potential bp",null,null,759]
[176.02436090806623,1207.897786,54766.25391,55821.34766,66485.42969,57181.04688,77871.48438,64128.98438,64616.26563,68441.05469,65295.43359,63064.11328,58899.98047,60165.09766,0,0,0,61944.91016,43275.29688,58520.42188,79839.3125,47348.03516,60446.57031,null,29,"fragment?|N15 isotope #1",null,null,760]
[180.56264789341608,1208.895549,53927.15234,52464.95703,55888.30469,52470.28516,55809.05469,50058.52344,43855.39453,46850.79297,52001.10547,46464.66016,49967.51953,58282.29688,0,0,0,43977.87109,43175.21094,46878.62109,49164.65234,42029.35156,43826.13672,null,29,"fragment?",null,null,761]
[515.20945785551,1206.777764,50929.78906,53433.34766,30932.44531,34181.77344,54086.17188,34498.64844,32338.02539,42185.21875,32836.86328,24961.51758,23161.99023,39319.52734,0,0,0,15113.49023,17014.26172,17938.49805,19983.79688,18434.8457,20812.66992,null,29,"2-mer|C13 isotope #1",null,null,762]
[268.08734071922186,1207.449443,49740.21484,44631.09375,40449.64453,42480.43359,45205.42969,39780.23438,41115.38281,43540.48438,37255.12891,38014.39063,35652.76172,37318.82031,0,0,0,28031.45508,34304.87109,33158.66016,36512.01172,37385.28125,35113.65625,null,29,"potential bp",null,null,763]
[284.06223602647435,1206.943319,27710.23242,33854.28516,35477.43359,33558.33203,47903.5625,34515.63281,33449.10547,34016.53906,31241.76953,36866.09766,29118.8418,29125.16406,0,0,0,23555.89844,15677.39355,24435.17773,44544.94141,19221.53906,25069.23828,null,29,"potential bp",null,null,764]
[259.10669285059925,1205.93889,45404.76172,44506.63672,41483.37109,36019.28125,43724.69141,39025.32422,35336.98438,41150.0625,36483.88281,32531.68945,31826.86914,39895.51953,0,0,0,27123.87695,30086.72461,32754.73438,33112.33203,31458.60742,32550.18164,null,29,"bp|O18 isotope #1",null,null,765]
[160.04939314437866,1207.454434,40679.35547,42044.28516,41169.48828,33199.89063,37762.00391,40837.88281,35110.68359,39069.94141,36416.40234,31474.44336,35210.86328,38456.08594,0,0,0,33242.35547,30844.32813,34735.09375,37136.12891,35529.55469,34427.5625,null,29,"fragment?",null,null,766]
[276.5781262396363,1207.448324,36262.76172,33081.40625,26156.07227,26380.10742,28586.97461,25907.16406,23308.04102,29722.72852,26255.74609,27054.36133,23581.36914,26619.46484,0,0,0,16947.91016,23215.41602,20923.56836,28067.89844,21519.63086,24488.62891,null,29,"potential bp",null,null,767]
[533.1797910051398,1207.375,29491.02148,35046.72266,21788.20508,27626.58594,33109.78125,22036.12109,24067.16211,32774.57422,20608.21094,21662.74609,16110.14551,23348.20508,0,0,0,7542.201172,11996.91895,13742.43945,15436.05273,19440.45508,16543.47266,null,29,"potential bp",null,null,768]
[295.0587463531696,1207.879985,31256.79883,34882.89844,24985.66016,27312.89063,32129.92578,28643.61719,30089.67383,31758.0918,26502.53906,26203.49219,20698.33203,24929.49609,0,0,0,19968.17969,24000.79492,25751.75,26598.07617,27720.61523,26820.11523,null,29,"2M+K",null,null,769]
[189.05306680958955,1211.493896,29931.23438,31993.33789,29666.06836,31939.47461,31151.89844,27701.0293,24134.61914,25432.5332,7778.960449,26358.48828,25586.66992,26404.49805,0,0,0,23266.42383,25533.25781,23791.47852,30911.50391,25929.0293,26259.77734,"CONTAMINANTDB_0065",29,"fragment?",null,null,770]
[525.1909008317269,1207.456658,23124.54492,25184.86328,16430.59961,20411.66406,30301.10156,20725.61133,19411.44141,25353.67578,17923.68555,14617.02246,15459.33887,19956.94141,0,0,0,6178.071289,9516.723633,12403.23438,12329.67188,12547.19531,14767.31738,null,29,"potential bp",null,null,771]
[196.53763679134352,1207.972778,22732.23438,20605.58984,28373.67578,21246.23633,27340.76953,25903.6582,26618.68555,27188.07031,26762.60547,22866.50781,21735.75,24357.08789,0,0,0,23375.98828,18087.98438,23826.67188,28481.60938,20740.01758,23055.57031,null,29,"fragment?",null,null,772]
[255.61141597455475,1208.214986,19521.35938,19238.37891,17299.4375,19761.54688,19078.92188,16866.48633,17343.17773,16047.4707,20086.28125,19310.78516,16925.22852,20740.22852,0,0,0,19187.7168,20600.75,16076.47363,27896.11328,16987.11719,20082.18359,null,29,"fragment?",null,null,773]
[396.6390439587978,1207.374437,25605.11133,21343.85938,14471.15918,17868.98828,21911.54492,18740.43945,18005.25977,19182.38867,15705.98828,16419.42969,15721.59375,17990.03711,0,0,0,8218.873047,13194.19727,12676.71094,14681.1377,12412.08789,12603.39844,null,29,"potential bp",null,null,774]
[335.0800152524927,1206.95223,24945.91602,22392.14063,21426.14063,19359.08398,22538.52344,22106.07813,16430.9375,20890.81445,18801.15625,17613.69727,18110.00586,21139.14453,0,0,0,13896.42578,17530.17578,15114.8252,19176.19727,16540.87891,17016.35547,null,29,"potential bp",null,null,775]
[405.12956819117363,1207.371663,20955.52734,22658.33008,15420.78613,16139.58789,18581.33008,18837.47461,15110.84863,21008.35547,16093.41602,14618.71875,12118.8418,13563.88867,0,0,0,7673.733398,11488.40918,8940.069336,12866.12988,11839.66406,10930.08984,null,29,"potential bp",null,null,776]
[200.04606324211136,1203.350532,16567.31445,11830.23926,9588.699219,15434.84668,10872.45215,9216.65625,15718.62891,12042.66504,9968.379883,21167.80664,12212.87305,9822.867188,0,0,0,15360.73047,11811.20996,11748.97461,12737.83887,13206.83691,12658.38574,null,29,"fragment?",null,null,777]
[538.1931336758926,1207.02278,16874.87109,18663.95508,7899.192383,10294.46289,17490.92969,10995.58984,13862.5918,14087.64453,8647.249023,10031.61621,6134.462402,7959.059082,0,0,0,5449.956543,6299.210938,5998.901367,6094.818848,8127.484375,8169.557617,null,29,"potential bp|C13 isotope #2",null,null,778]
[793.2914325830754,1207.301656,14660.58398,18480.53516,8182.833496,10593.86914,16036.87598,9151.779297,8804.263672,12778.53223,7661.389648,6397.211914,6504.75,7546.240723,0,0,0,3500.746826,3619.768799,3854.991943,6391.441895,6666.65918,4711.70752,null,29,"potential bp",null,null,779]
[407.6365167452463,1206.448324,16513.03906,16968.31055,10459.98145,10090.24121,17178.95508,12565.3584,11739.75684,16218.99414,12892.98047,9653.97168,8972.863281,10628.55566,0,0,0,6859.963379,5896.402832,7916.648926,9034.744141,11959.01855,7512.462402,null,29,"potential bp",null,null,780]
[533.6812218744258,1206.857218,9693.818359,16050.28223,8173.910645,11169.10254,11883.11621,9491.170898,8834.466797,11142.69141,7882.677246,7034.542969,5811.391113,11240.11426,0,0,0,4761.825195,5871.199219,7983.285156,5668.289063,7688.084961,4914.664063,null,29,"potential bp",null,null,781]
[525.692300975957,1206.358337,12355.65039,13676.55762,8995.364258,11384.68164,15720.22754,8135.344727,11603.19629,14645.93164,8490.81543,7281.246582,6149.270996,9753.978516,0,0,0,6299.763672,5063.373047,4426.963867,6865.119141,6924.662109,9178.561523,null,29,"potential bp",null,null,782]
[168.53981615899377,1208.979987,12378.65039,11074.84277,10586.68652,10330.60254,12409.9668,10470.86621,9562.223633,14590.36035,12132.47949,11211.85352,9016.095703,11250.86328,0,0,0,8324.199219,11059.49902,8539.177734,11286.19531,10099.08398,10236.33594,null,29,"fragment?",null,null,783]
[412.6138353005536,1207.457228,12601.3125,10982.63672,10273.46191,9062.850586,13810.14355,12605.53125,10839.45996,11397.69336,10853.41211,10130.2627,10889.51563,8195.429688,0,0,0,6067.143066,6986.266113,7207.208984,8310.589844,9129.856445,8511.772461,null,29,"potential bp",null,null,784]
[197.537849726444,1208.48666,13711.37891,12849.84863,9556.029297,10264.16406,10936.82031,10222.20605,9465.385742,12098.57813,9807.40918,9375.631836,10415.99609,11198.64258,0,0,0,9520.387695,9826.770508,8688.921875,9445.442383,9023.771484,9749.750977,null,29,"fragment?",null,null,785]
[213.55157449818722,1198.583889,13424.7168,8266.039063,6918.725098,11184.17871,9069.827148,4888.617676,9098.908203,8536.279297,5973.150879,10627.74023,6477.827148,6033.616211,0,0,0,9921.345703,8268.451172,8574.543945,9503.499023,8653.305664,6946.869141,null,29,"fragment?",null,null,786]
[268.58828726371064,1207.202772,12550.17676,10618.68066,10986.26953,9206.890625,13126.92871,10335.83203,10998.09082,10749.49219,9656.825195,8452.918945,7948.332031,8063.65918,0,0,0,6487.106445,7450.387207,8267.926758,10083.17383,8537.441406,7695.686523,null,29,"potential bp",null,null,787]
[661.7314432124176,1206.266106,7703.243652,12387.77832,4952.569824,8625.174805,9063.759766,9307.514648,6806.397949,9493.746094,7669.237793,5375.837891,5847.798828,7760.106934,0,0,0,2690.955811,2885.867432,4621.495605,4269.723145,2716.963623,4185.928711,null,29,"potential bp",null,null,788]
[516.210926691444,1206.948344,10427.29883,12174.50879,6151.68457,7468.992188,10424.16406,7345.645996,7017.561035,7621.418457,6361.930176,3723.527344,4550.19043,10320.42188,0,0,0,2271.168701,4196.621094,3661.187988,5164.279297,3837.477051,4002.580566,null,29,"2-mer|C13 isotope #2",null,null,789]
[281.08847249317375,1207.53222,9908.171875,10509.64453,9972.823242,9703.259766,11091.44727,8473.510742,8936.902344,11055.05176,8702.03418,7503.523926,8887.766602,6369.025879,0,0,0,5988.630859,7411.41748,7598.903809,8659.777344,9975.154297,7528.865234,null,29,"2M+Na|O18 isotope #1",null,null,790]
[341.05512761595793,1209.930013,8868.180664,10816.92383,8305.564453,8835.924805,9721.24707,9503.299805,9468.495117,9995.242188,8421.246094,9910.646484,8235.208984,8577.186523,0,0,0,7039.091797,9454.001953,9999.525391,9282.830078,10668.17773,10526.05762,null,29,"potential bp",null,null,791]
[541.1664045054576,1207.541104,6164.337891,5911.216797,6554.827148,3291.312744,10384.66016,5944.795898,5338.28125,5723.269531,4727.686523,3423.706543,5032.059082,5858.776855,0,0,0,3294.088135,1930.617188,3831.753418,4579.365234,1816.369263,2900.163818,null,29,"potential bp",null,null,792]
[269.08188470869646,1206.95556,8648.958008,8667.236328,6640.160645,7213.694336,9888.753906,7588.334961,6265.288086,8581.180664,7408.775391,7350.04541,6498.969727,7650.897461,0,0,0,5617.552734,5496.13916,5821.88623,6888.932617,5993.733887,5631.240723,null,29,"potential bp|N15 isotope #1",null,null,793]
[279.0986319359432,1207.621173,8991.046875,9264.226563,7669.62207,7571.304688,8304.450195,6704.026855,8128.472656,7429.938965,7465.527832,6579.282227,7182.849609,6077.810059,0,0,0,0,6892.499023,7325.996582,7289.867188,7529.245117,7557.040527,null,29,"potential bp",null,null,794]
[279.101698535571,1207.897052,9104.482422,8241.533203,6960.019531,7310.964355,7220.65332,6224.211914,7673.094727,7151.601563,6973.083984,5499.000977,7038.214355,7050.911621,0,0,0,0,6510.331055,6620.334961,5925.13623,8094.993164,7303.094727,null,29,"potential bp",null,null,795]
[397.1405509965483,1206.688883,7813.865234,7879.241699,6182.067871,8535.229492,8277.104492,7797.765625,7637.156738,7087.553711,5418.099609,8931.089844,5733.858887,6296.663086,0,0,0,4716.587402,4603.282227,4866.718262,4759.460938,5801.479004,5529.774902,null,29,"potential bp",null,null,796]
[247.62219831432049,1207.878337,8659.029297,6659.379883,6840.463379,6935.679199,7456.287598,5823.654785,6012.97168,5992.146484,5296.723145,7523.055176,5154.646973,5793.869629,0,0,0,5526.03125,5327.564453,4101.88623,7582.396973,5750.914551,6234.507324,null,29,"fragment?",null,null,797]
[552.16250493226,1206.274127,8477.621094,5763.531738,3354.374512,2890.615234,4631.687012,3879.476807,3246.912598,4825.958496,2883.619141,2357.923096,2758.708496,2906.717285,0,0,0,0,2022.492065,2240.938232,1441.249268,2250.840088,2661.799072,null,29,"potential bp",null,null,798]
[181.5614293164526,1209.922784,7375.658203,7315.130859,6947.963379,7396.570313,7947.850586,7466.068359,7722.349121,8207.503906,7002.770508,6871.185059,5411.224121,7084.163086,0,0,0,5841.192871,6419.791504,6395.60791,6371.648926,7023.437988,5984.269531,null,29,"fragment?|N15 isotope #1",null,null,799]
[176.52612933388164,1209.078322,6705.861328,6181.697754,6108.612793,6480.217285,5303.012207,6491.885742,6048.47168,6082.983887,5215.267578,5092.645508,5062.383301,5814.455566,0,0,0,5844.981934,4579.695801,5315.126953,7136.248047,4615.916016,4833.910156,null,29,"fragment?",null,null,800]
[161.04816788505718,1207.199999,6670.353516,5157.314941,4874.071777,6912.841309,5265.896973,4037.689209,4555.320313,5181.894531,5680.835449,3919.609619,5220.23877,5070.012695,0,0,0,4395.764648,4752.251465,5283.496582,6555.863281,5043.777344,5022.836914,null,29,"fragment?",null,null,801]
[347.0720384515176,1211.717767,4857.347168,5941.9375,5439.569336,6271.448242,5143.727539,6566.921875,6658.849609,6555.835938,6596.783691,6840.009766,4562.992676,4515.412109,0,0,0,5704.249023,4927.987793,4935.511719,6189.27832,6773.678711,6305.102051,null,29,"potential bp",null,null,802]
[377.0487500240774,1207.72722,6461.733398,6438.868164,6837.100098,6380.149902,5738.884766,6032.387207,5268.722656,6300.580078,5456.112305,5221.799805,5570.449707,5638.82666,0,0,0,3729.495605,5973.714355,5120.295898,6103.879395,6264.769043,5615.217285,null,29,"potential bp",null,null,803]
[277.0794211796157,1207.720554,5958.914063,6727.370117,5983.959961,5837.456055,5921.75,6168.016602,4191.960938,6297.907715,3946.148682,5669.124023,5808.51416,5674.412109,0,0,0,4651.293457,4008.886475,3433.623779,6335.101074,3653.501709,3784.518799,null,29,"potential bp|C13 isotope #1",null,null,804]
[190.54782507000604,1208.153876,4134.147461,4613.061523,4261.979004,5296.706543,6386.657227,4642.890625,4782.944824,5117.160156,5249.853027,4212.899902,4088.15918,5147.129395,0,0,0,3710.758545,4096.567383,3517.688721,5659.652832,4424.601563,3302.159912,null,29,"fragment?|S34 isotope #1",null,null,805]
[198.5354185559327,1209.498895,5149.174316,6337.29541,4222.268066,4954.20752,5614.143066,3857.812256,4356.759277,3966.36084,3093.624756,2735.41626,3393.787354,5926.571289,0,0,0,4025.349609,3927.902588,3676.761719,3795.455811,3730.651611,4701.643555,null,29,"fragment?|N15 isotope #1",null,null,806]
[177.04335716205708,1207.553331,5154.82959,5982.000977,5200.988281,4709.125,5839.326172,4469.837891,5151.480957,5736.643066,6023.507813,4426.112793,4176.399414,4488.473145,0,0,0,4532.902832,4888.830566,4059.187256,4610.432617,5243.949219,4277.855957,null,29,"fragment?",null,null,807]
[325.0777853324286,1209.870002,4444.491699,4694.130859,4376.296387,3385.750488,4280.597656,5100.763672,4600.386719,3444.231201,4703.700684,3621.320557,4005.314941,4313.305176,0,0,0,2476.582764,4030.591064,3748.553223,3627.525146,5997.20166,3825.633789,null,29,"potential bp",null,null,808]
[192.0575612205669,1202.847778,4702.831543,4256.973633,3062.556396,5028.32959,3758.759521,2541.094238,5816.713867,3109.645752,2770.246582,5182.594238,3493.735352,3872.636475,0,0,0,4492.986816,4687.609375,4897.42041,4661.981445,5461.006348,3792.477051,null,29,"fragment?",null,null,809]
[175.0267067536032,1206.861118,4556.062012,4400.265137,4612.219238,3350.341553,4441.78418,5427.987793,3538.824219,4195.144043,4524.206543,3747.443115,2988.91748,4331.641113,0,0,0,3942.033203,3367.011475,3777.026123,4807.049805,2244.628174,3938.697754,null,29,"fragment?",null,null,810]
[260.11060665318576,1205.600552,3688.782715,5405.598145,5012.281738,3990.65918,5071.985352,4243.005859,3654.351074,3914.022461,3172.494629,3540.050781,2796.62085,4387.330566,0,0,0,3278.55127,3187.19873,3282.109863,2882.375732,3704.697021,3595.886963,null,29,"potential bp",null,null,811]
[357.02771722848587,1208.753337,3111.259766,3559.499023,4586.554199,3612.597168,4648.608887,4895.452148,4392.405273,4630.794434,4094.115234,2335.630615,3463.603027,4487.469238,0,0,0,4319.244629,2811.443115,5017.772461,5114.586426,4092.139404,3669.550781,null,29,"potential bp",null,null,812]
[769.5980923012887,367.8617215,1312513.875,1918933.5,2680974.75,1282765.75,1893799.75,2243627.5,1618792.875,2248113,2803444.5,1446139.125,2836337.5,4746874.5,0,0,0,889576.3125,559764.75,421669.875,283808.6875,199951.7031,124852.0156,null,30,"bp",null,1,813]
[833.5922304303483,367.1914452,3579519,4105453,3064690.75,4010760.5,4038587.5,3403804,3769497.75,4323374,3564604,3252851,4261708.5,4449325.5,0,0,0,2596082.75,1334443.375,1360146.625,705067.9375,588681,394971.5938,null,30,"835.60-H2",null,null,814]
[781.5618982251807,367.2755008,2486307.5,2696375.25,3800597.75,2342863.5,2857590.75,3903635.25,2279774,3108311,3623172.5,2460711.25,3241526.25,3980094,0,0,0,2123326,1355550.25,1405466,938979.875,845207.375,641841.4375,null,30,"779.54+H2",null,null,815]
[835.6070942381342,367.5277795,1735073,2294323.25,1820353.75,2224186.75,2425749,1883044.875,1911292.25,2644681,2055526.75,1558485.125,2504890,2434333.5,0,0,0,1214511.375,635812.4375,570297.625,294163.8125,227229.3906,147617.0313,null,30,"837.62-H2",null,null,816]
[785.5929805222576,367.893158,1804534.875,1944729.875,2411845.25,1959185,1823534.875,2001450.25,2178385.5,2237739.5,2321580.75,1776944.875,2177544.25,2624790.25,4807.776367,0,0,1119320.5,658651.0625,557324.625,410001.9688,309282.4063,169648.4375,null,30,"783.57+H2",null,null,817]
[771.6136253776286,369.0191108,1971545.75,695069.6875,1524421.375,1935934,1451335.75,1204407.125,2327929.5,1515587.125,1482701.625,1646290,1645261.5,2204184,0,0,0,912782.875,519296.875,392069.6875,312832.0313,203360.0781,122517.25,null,30,"double bond",null,null,818]
[770.6016016606775,367.8596649,635264.125,917826.6875,1325135.125,603234.5,932077.625,1007369.25,749938.375,1097109.125,1313411.75,659874.0625,1319113.875,2257101.5,0,0,0,439201.6875,240460.1563,197954.6563,138519.5625,97348.25781,59331.15234,null,30,"768.58+H2",null,null,819]
[834.595892609572,367.1914452,1735330.5,2019746.875,1453280.25,1940530.75,1967734.75,1630292,1882050.5,2190025.5,1715373.5,1562785.125,2111543.5,2116086.5,0,0,0,1309248.875,664507.5,665472.5625,344158.875,291017.8438,181368.4219,null,30,"836.61-H2",null,null,820]
[783.5771760371317,367.6962229,1344904.375,1565185.125,1754869,1507243.25,1739468.5,2005883.125,1351595.625,1983701.5,1838721.25,1106112.25,1655489.75,1433091.75,0,0,0,1118864,664001.5625,709442.75,447325.4375,398000.3438,246685.5,null,30,"785.59-H2",null,null,821]
[782.565216026664,367.2755008,1136682.375,1303893.25,1847204.5,1092276.875,1378250.375,1869075.875,1051371.125,1489971.125,1714688.25,1139706.5,1512068,1857330.375,0,0,0,1028984.563,604729.25,689986.5625,409559.2188,383122.125,264916.4688,null,30,"779.54+H2|C13 isotope #1",null,null,822]
[660.520509843728,366.1653883,820290.5,1076288.875,951435.1875,550545.3125,1371843,1343842.875,740103.75,1155667.125,1513304.375,714974.875,1356246.25,1407902,0,0,0,443882.8125,415971.5938,192505.7344,141035.6563,98505.14844,70127.83594,null,30,"658.50+H2",null,null,823]
[837.6230528278019,367.6923879,909017.4375,1051329.625,1100397.125,861761.125,1158219,910443.9375,964724.25,1255074.5,1018774.438,632658.1875,1288654.625,1458299.25,0,0,0,441748.3438,247333.375,183828.7813,115888.1641,80192.72656,47452.80859,null,30,"835.60+H2",null,null,824]
[786.596430689544,368.031389,848356.625,866390.5625,1105705.375,874147.25,850910.6875,868894.0625,1061364.75,998397.125,1068943.125,850383,993146.5,1236781.875,0,0,0,532297.0625,279287.4688,244440.7031,200907.4688,129018.3906,84170.375,null,30,"784.58+H2",null,null,825]
[836.6110921942254,367.7803887,781953.625,924375.5,823908.9375,1028515.625,1134904.75,844298.25,861705.875,1192768.875,926756.875,716011.1875,1085621.5,1105137.25,0,0,0,465301.25,305023.4063,271091.2188,144910.9063,113098.2969,64443.4375,null,30,"838.62-H2",null,null,826]
[741.5670179664007,367.8638882,577453.0625,726241.9375,611786.5625,755434.1875,780503.6875,644492.1875,611261.4375,837901.6875,664550.875,746166.375,927551.5625,999736.6875,0,0,0,503779.3438,332380.0313,334122.4063,200334.1563,162597.2031,104195.3828,null,30,"natural alkane chains",null,null,827]
[784.5810779272267,367.7795003,604260.125,670878.375,755885.3125,688972.9375,776284.25,887150.625,527793.875,916810,753390.375,514276.5313,677487.8125,629079.25,0,0,0,484995.1875,284082.6563,302126.75,194117.0781,153433.7344,97417.64844,null,30,"786.59-H2",null,null,828]
[767.5826660659595,367.5275014,303740.125,400671.625,526106.5,423492.0625,471179.6875,517259.7813,331940.8438,518539.875,536017.1875,341879.0313,549678.5625,872930.4375,0,0,0,275056.7813,165472.6563,164258.2969,110468.7109,80757.96094,58247.89844,null,30,"double bond",null,null,829]
[838.6267691521273,367.6929423,452201.8438,508988.5938,554575.9375,416350.75,535841.25,422134.625,467435.5313,609915.4375,506308.7188,334360.0625,610358.875,736096.3125,0,0,0,204857.7031,122494.0703,104186.3125,54728.37891,47959.95313,23229.75781,null,30,"840.64-H2",null,null,830]
[661.5238347230705,366.1653883,324639.8125,377578.4375,350269.2813,224310.3906,500250.5938,493934.7813,262662.3125,386911.375,603021.5,281156.5938,509821.2813,506381.1563,0,0,0,179889.2031,143745.8438,78502.75,59210.66406,38670.38281,25526.92383,null,30,"658.50+H2|C13 isotope #1",null,null,831]
[779.5456393383625,367.1069455,291994.0313,370318.0313,465275.3438,270779.375,401913.4375,473175.1563,233964.9219,355413,375035.375,162887.0469,344253.3438,341045.9375,0,0,0,231921.2344,149666.1719,169190,120628.2813,103916.875,73882.125,null,30,"781.56-H2",null,null,832]
[768.5858191036835,367.6114468,157621.75,202223.7813,225022.4844,197135.7813,195845.75,239398.25,160969.5469,255116.4375,243970.1094,159330.5313,283646.125,431085.0625,0,0,0,126459.8359,78812.67969,72436.22656,49436.89844,45086.05078,29066.05273,null,30,"770.60-H2",null,null,833]
[742.5704694466117,367.8638882,253601.8125,317832.5313,284705.6875,349740.5313,345133.125,279920.5625,279585.0625,374348.3125,245138.9063,326749.75,403983.4375,426058.0625,0,0,0,204257.7188,145915.75,147265.7813,100549.1797,70709.32813,43710.86719,null,30,"natural alkane chains|C13 isotope #1",null,null,834]
[674.5358439720872,367.9443325,95964.30469,176882.8594,350464.1563,74698.76563,216506.2188,311716.2188,82707.33594,244738.4688,267890.875,75923.65625,166456.6094,413960.1875,0,0,0,163296.4531,86831.47656,108132.2891,137416.7969,106198.9453,101074.125,null,30,"676.55-H2",null,null,835]
[773.619944846749,368.6826248,190962.2656,153488.7813,162659.9688,202653.7969,154853.6875,132249.5313,278877.75,181717.0938,175111.7031,160787.25,187523.5156,233339.1719,0,0,0,102924.8281,54893.96875,49211.40625,6536.558594,0,0,null,30,"double bond|C13 isotope #2",null,null,836]
[755.5821292604089,361.2040015,101014.4297,77109.73438,162776.0313,59713.90234,69560.39844,82494.97656,53020.88672,45791.42969,156149.5,54331.74609,228384.7344,240514.6719,0,0,0,94350.73438,60577.16406,47717.72266,43381.89844,12519.97754,19588.7207,null,30,"methylation (-H2O)",null,null,837]
[632.4893196175559,366.1636257,0,69033.25,142715.3594,9697.853516,106795.9297,191302.9219,7288.61084,91965.78125,221198.2344,0,120333.1719,199950.6875,0,0,0,35359.64844,31626.70898,19377.22461,21082.50391,11411.88672,8756.459961,null,30,"fragment?",null,null,838]
[675.539370651625,368.1127777,30487.46094,64430.71875,132390.6875,20583.52344,92879.09375,120551.5469,44765.48438,96341.16406,101563.625,30539.35938,70049.28906,170800.4531,0,0,0,69478.57813,46485.34766,43984.11328,54405.87891,44773.125,40364.17578,null,30,"676.55-H2|C13 isotope #1",null,null,839]
[797.6293527511517,368.4905624,51557.45703,56130.77734,96702.35938,46719.61328,53107.73438,69192.73438,74819.5,66046.89844,84497.07813,45550.23828,88573.42969,133500.4375,0,0,0,21386.70898,19613.77539,6718.859863,8368.952148,0,0,null,30,"795.61+H2",null,null,840]
[823.6084328574902,367.8643901,83195.03906,94675.78906,71161.99219,89408.94531,102119.1875,70970.10938,103122.7344,120189.6719,71760.90625,92332.24219,131459.2969,91100.89844,0,0,0,47438.74219,31790.34961,16212.75586,18090.42578,12673.85156,6867.488281,null,30,"potential bp",null,null,841]
[840.6419117730645,368.9173319,72627.82813,91512.32813,112620.8203,49096.77344,82939.28906,93657.24219,59484.21094,94739.76563,101833.3281,35303.42188,110649.8359,128354.7734,0,0,0,26111.59766,15056.16113,10801.88672,0,0,0,null,30,"838.62+H2",null,null,842]
[795.6134045115142,368.7201314,91964.125,75492.9375,66694.28125,93848.90625,48321.44531,53880.36719,118137.7578,70024.75781,67398.71094,87449.11719,74342.25,119303.3594,0,0,0,42443.91406,19975.25195,10800.11426,0,0,0,null,30,"797.63-H2",null,null,843]
[756.585488894577,366.4533335,65214.97266,69774.71094,79653.9375,30946.64453,85606.13281,60464.46484,62084.26953,87153.32813,71911.4375,71951.07031,107429.8594,104047.9609,0,0,0,48814.39063,29630.29688,27978.73242,21049.22656,1711.900269,11057.54199,null,30,"methylation (-H2O)|C13 isotope #1",null,null,844]
[828.5480191499997,369.222937,69008.14063,90810.49219,88045.4375,64605.11328,80190.96094,19664.24609,50221.53906,81866.75781,105287.4453,59522.47266,72485.47656,100154.7578,0,0,0,19488.39453,23896.58984,3354.663086,0,0,0,null,30,"potential bp",null,null,845]
[798.6329709284558,369.2123566,26087.31055,29973.53906,38521.23828,28094.91016,33146.29688,36088.48047,31599.99023,34454.16797,41818.48828,29698.91016,39116.35156,78360.5625,0,0,0,14578.87891,7781.614258,0,0,0,0,null,30,"795.61+H2|C13 isotope #1",null,null,846]
[633.4923980485755,368.3774414,0,19158.94141,57832.82422,0,33844.67969,77265.71875,0,12831.16406,76543.38281,0,45597.44922,67604.27344,0,0,0,0,9348.323242,0,0,0,0,null,30,"fragment?|C13 isotope #1",null,null,847]
[646.5047508695399,366.5098894,47180.12891,52292.12109,54635.52734,41496.71875,66037.16406,66347.35156,38716.05469,56694.51563,68973.34375,41640.44141,75421.22656,68713.70313,0,0,0,32867.15234,22361.19336,20452.06641,15203.99805,11522.15723,7939.876465,null,30,"fragment?",null,null,848]
[678.5308587266162,367.7287333,17995.70313,36055.01953,33533.14063,20430.7168,31652.83203,42272.81641,12617.34473,22453.70117,64212.88672,16247.31055,39713.81641,43481.42969,0,0,0,14695.99414,15059.86523,0,2758.231445,0,0,null,30,"676.55-H2|S34 isotope #2",null,null,849]
[477.28540412858945,367.0221676,25101.40039,31772.31445,40324.9375,31054.5,33303.24609,50937.82813,23749.0957,32481.57227,44824.55469,30704.53516,34745.66016,59298.91016,0,0,0,28652.06445,24865.15625,32660.60156,20032.28125,21768.29297,19435.10547,null,30,"fragment?",null,null,850]
[686.5360767958289,366.515765,13908.91797,17222.49023,36571.125,9630.421875,26078.85938,36249.33984,11098.9502,21405.99805,39746.24609,14204.69434,26808.82617,45551.29297,0,0,0,8105.531738,8925.349609,4143.515137,4615.556641,3531.031494,0,null,30,"fragment?",null,null,851]
[658.5045976248584,366.5194702,20936.99414,30760.30273,20396.16211,13806.25488,26128.49609,31720.21875,14274.18848,32938.17188,37652.0625,19258.35938,32869.97656,36751.82031,0,0,0,7937.657227,16056.8877,10318.40332,7263.099121,6108.323242,0,null,30,"660.52-H2",null,null,852]
[676.5526963489762,366.6921864,33453.15234,21438.4668,29179.89648,27751.16406,30400.39453,35365.81641,34869.07813,21868.00195,26791.62305,20244.18555,25350.02734,30705.72266,0,0,0,15090.48535,16707.74805,9653.789063,0,8595.335938,0,null,30,"674.53+H2",null,null,853]
[647.508409208213,366.9803996,18697.03711,20954.9043,21153.75195,14921.46875,24002.63672,29773.13281,13653.65918,19977.16016,23892.26172,14518.51758,26507.77734,34185.24609,0,0,0,0,12097.19531,7039.473633,0,4465.739258,0,null,30,"fragment?|C13 isotope #1",null,null,854]
[692.5465799551073,371.2375,0,9407.99707,10229.75195,0,8067.913574,13627.66406,2058.116699,8503.339844,10395.84766,0,10646.36914,18149.22852,0,0,0,7394.28418,0,0,0,0,0,null,30,"fragment?",null,null,855]
[727.5514424572473,347.6135286,2834296.75,3285361.25,3355891.5,3216626.75,3459342.75,3432807.5,2604649.5,3411162,3396793,3261072.25,3305336.5,4742515.5,9322.354492,0,0,1654880.625,944299,585481.9375,388344.8125,255535.4375,202574.0781,null,31,"bp",null,1,856]
[728.5546824092407,347.7005808,1292995.5,1521511.625,1508858,1511234.875,1570667.125,1583532.75,1228515.25,1576763.5,1542257.375,1502832,1508233.75,2139842.5,4077.999756,0,0,756197.0625,431066.25,237947.0625,151765.2188,96306.14844,72640.42969,null,31,"726.54+H2",null,null,857]
[729.5649332670362,350.5930015,1462782.125,1457112,1079062,1482467.75,1353771.875,1092073.75,1195758.5,1275799.75,1063705.75,1427132.625,1111345.75,1367564.25,3053.9375,0,0,596053.9375,310508.6563,154685.8906,88298.03906,64886.62109,43104.17578,null,31,"double bond",null,null,858]
[730.5701691116504,350.6563175,548554,532274.375,385324.25,541837.5625,494359.625,373874.8125,442580.375,428390.4063,348302.1563,499834.3438,375023.5313,425278.5,1683.750244,0,0,222974.9688,117096.4375,58724.5625,38431.68359,23493.76953,20954.45703,null,31,"728.55+H2",null,null,859]
[725.536029266095,345.6167772,146916.8125,246361.4688,380460.5625,161400.2969,271152.5313,401397.3438,126078.3047,257166.25,381445.0625,172273.6094,239138.875,505742.5938,0,0,0,106807.7422,59159.05859,36611.10938,26251.93164,14431.49121,12522.73438,null,31,"723.52+H2",null,null,860]
[699.5202547716129,348.4536692,278666.4688,368677.8125,267691,364577.75,353010.625,285780.5,288671.875,350740.9063,295762.0938,380612.5625,373083.2813,457436.375,0,0,0,208999.1719,93669.5,68885.71875,41676.31641,26567.51758,23065.44922,null,31,"697.50+H2",null,null,861]
[520.0761926210606,356.1693929,311997.5938,261020.7656,168368.125,154063.7031,291505.75,160295.1563,332053.7813,266931.1875,204745.5781,197155.0625,251067.8594,281131.0313,0,0,0,114242.3906,155696.0625,137477.3906,134615.125,140258.5938,145878.1406,null,31,"fragment?",null,null,862]
[715.5154781399652,350.8028934,168902.5781,226027.2813,192814,244340.8438,256682.0938,189335.5938,208438.5781,202458.8125,185057.25,195735.6094,136922.6094,103674.2891,982.4525146,0,0,137563.9844,77762.23438,49682.62109,35360.38281,22907.58398,19538.52734,null,31,"fragment?",null,null,863]
[743.5461149456083,355.2581064,180016.7031,194523.5625,234874.8125,204405.6719,199406.25,236916.7969,174923.7031,187894.125,229237.625,158383.9375,142187.7813,251735.0938,1726.276733,0,0,110459.3438,82310.01563,83810.86719,62962.07813,52124.89453,33423.32813,null,31,"741.53+H2",null,null,864]
[739.5145870451064,348.2733375,97713.08594,163644.1875,244377.2813,125886.2031,158452.6094,248843.8906,94820.95313,130013.5469,242378.5,88307.24219,116017.6641,220272.4531,0,0,0,77962.67188,48403.89453,36004.56641,27250.17969,15949.29004,16576.02734,null,31,"737.50+H2",null,null,865]
[726.5389842489799,346.3397234,66448.85938,106175.1875,165078.125,69676.32813,115553.0313,164912.0469,54162.34375,103867.9219,161962.1406,79024.86719,105210.8828,210199.6406,0,0,0,45577.01172,25335.48242,15519.28809,12323.32324,6700.234863,6791.164063,null,31,"724.52+H2",null,null,866]
[791.5458935690042,341.9163327,171965.5469,176902,118063.9453,180573.4375,136504.1875,123227.3438,144653.875,122205.2344,124238.0078,112367.4922,93405.67969,154268.25,0,0,0,67842.13281,41003.03516,22843.88477,17843.01172,11906.25586,12351.08105,null,31,"789.53+H2",null,null,867]
[700.5235815207601,348.4525045,107466.3984,143940.4063,108183.875,143746.7188,148821.1094,111030.4688,116654.7266,138368.2656,109995.3828,157655.75,142011.0469,169271.2031,0,0,0,75976.23438,41283.74609,26214.79297,19246.88477,10590.78223,10702.19238,null,31,"698.50+H2",null,null,868]
[713.5361087118217,351.8614468,127922.0781,147156.5625,106038.8828,151001.0625,146440.1563,118092.8438,123426.9922,152535.5313,112900.0781,163798.1406,151627.4063,149544.875,0,0,0,82029.99219,39447.82031,29878.04102,23998.94531,16381.65234,11048.95898,null,31,"711.52+H2",null,null,869]
[741.5305413338465,349.37916,79010.53906,106097.6797,144367.5,104512.1719,115648.6094,144402.7969,93861.60938,106007.1875,147197.7969,69990.54688,71618.26563,108709.2031,805.6885986,0,0,60877.34766,32885.41797,23965.43555,16493.18359,9934.550781,9222.262695,null,31,"739.51+H2",null,null,870]
[701.5364526328509,351.3102773,107508.8359,94557.0625,45602.77734,128195.6953,92840.5625,45615.06641,96447.51563,87468.875,46216.61328,95916.48438,78175.125,59157.65625,0,0,0,52359.64453,27350.99023,17074.67578,11456.17676,6179.589355,6168.484863,null,31,"699.52+H2",null,null,871]
[744.5492690339295,354.8640578,73873.22656,91833.40625,101681.6016,87985.64063,88896.28906,100382.7422,73702.47656,75946.53125,103655.9844,67300.67188,67029.29688,116555.8125,0,0,0,49449.46094,30616.11523,31831.65039,28629.44141,22261.38867,14888.4707,null,31,"742.53+H2",null,null,872]
[753.5664431071382,349.2925585,113623.0781,68879.84375,47263.85547,105854.0313,61079.5625,54213.67188,84149.0625,61453.39453,51854.40625,72861.64844,50482.85156,81261.61719,0,0,0,33292.36328,19000.96875,16719.16016,7767.299805,10287.25293,5786.270996,null,31,"potential bp",null,null,873]
[731.5746113864551,348.2928287,66128.40625,79050.88281,70252.875,72185.46094,102381.6953,71882.30469,81110.64063,97345.05469,62636.62891,107627.9844,69061.61719,78837.78906,0,0,0,26498.75586,23887.82227,0,9009.678711,3726.87793,4770.186035,null,31,"728.55+H2|C13 isotope #1",null,null,874]
[793.561490943081,345.6146681,94704.1875,95030.07031,76120.5,92665.77344,81686.76563,89357.85938,75595.16406,76261.35156,86205.25,62409.59375,57612.71094,106749.5469,0,0,0,37011.62891,21853.61914,23049.67773,9139.71875,6911.230957,6904.376953,null,31,"795.57-H2",null,null,875]
[740.5179077073863,348.3675588,45680.30859,74926.28125,106234.8125,54328.40625,70495.54688,105053.2656,45919.52734,57993.52734,99532.38281,39600.71484,49670.57031,103823.6484,0,0,0,35039.67188,18912.18359,15641.29297,13595.88867,7820.60498,7320.959961,null,31,"738.50+H2",null,null,876]
[716.5188488891239,350.66922,68110.63281,91286.89844,75418.88281,95241.20313,99390.34375,79741.10938,96466.78125,86389.69531,70239.27344,74957.16406,62704.89453,44106.28125,0,0,0,55311.82813,29864.96289,20474.61328,14235.61328,8751.908203,9883.026367,null,31,"fragment?|C13 isotope #1",null,null,877]
[795.5773077809326,348.798055,61058.68359,64041.19922,64836.43359,52050.86719,57402.23828,63293.92969,42299.90625,51668.11719,66666.80469,36140.69922,42112.26172,90727.67969,0,0,0,23737.2832,10489.2959,24644.74805,20595.14648,13976.13574,5977.212402,null,31,"793.56+H2",null,null,878]
[792.5493441283702,342.0945553,86747.64844,74212.64844,54993.64844,81002.99219,68858.625,64088.96484,71604.14063,56128.77344,62300.86328,56090.63281,41990.58594,74004.90625,0,0,0,32512.78125,18938.91992,12561.47852,9327.642578,5966.973633,5618.01123,null,31,"790.53+H2",null,null,879]
[521.0796348827326,356.2633921,76537.1875,65302.36719,42191.96875,41935.58594,72305.4375,38986.51563,84815.24219,62702.85156,57575.85547,46231.05078,68036.04688,72358.77344,0,0,0,27625.26172,36913.78516,36102.07031,35863.48438,37206.23828,35475.89844,null,31,"fragment?|C13 isotope #1",null,null,880]
[714.539304231434,350.4925554,60759.89063,69378.4375,45414.65625,63408.23828,62055.46094,56627.55859,56028.96875,66035.92969,50527.46094,74741.71094,61726.85547,65270.45313,0,0,0,34181.26563,16423.64844,14011.77246,10350.35449,4849.181152,5940.459473,null,31,"711.52+H2|C13 isotope #1",null,null,881]
[789.5300755289871,342.6172214,73544.39063,72035.44531,59494.5625,60961.43359,67915.14063,64726.08594,56123.67188,58711.49219,60009.33203,43195.87891,39503.25,66078.55469,0,0,0,32579.83594,22244.86719,13486.65527,10470.28418,5996.660156,5706.064453,null,31,"787.51+H2",null,null,882]
[715.5516474425102,355.47789,70193.70313,62345.15625,27316.77148,67117.63281,57478.92969,27858.33203,56807.48438,51945.375,27036.8418,68307.26563,45796.85547,35175.73047,0,0,0,29887.39063,17410.13086,19782.76953,11085.06836,8848.920898,8558.666016,null,31,"713.53+H2",null,null,883]
[767.546009461865,349.3628879,65913.99219,61834.77734,39872.07813,68223.98438,62336.90234,48088.21875,56793.44141,54564.35156,44487.72266,44700.05078,42915.39453,41908.99219,0,0,0,29496.35352,19083.9082,24370.73242,19833.00781,4978.893555,6237.833008,null,31,"potential bp",null,null,884]
[742.5338050061173,348.1919471,35452.75,52433.29688,61701.76953,47925.64453,45516.96875,65515.14844,38853.96094,48956.83594,60679.11719,38144.82813,34534.80469,48078.86719,0,0,0,26539.25391,13904.00586,12141.2207,7814.693848,4615.293945,4360.758301,null,31,"740.52+H2",null,null,885]
[787.5132820879005,342.3550551,60318.98828,58874.83203,40392.57031,48474.79297,54333.99609,44342.58984,44479.23047,45940.09375,42251.70313,37163.24609,35706.91406,46533.20703,0,0,0,22971.45898,17849.86133,11617.94531,11019.58203,6355.52832,5576.259277,null,31,"789.53-H2",null,null,886]
[794.5651596319765,349.5856103,46939.39453,47991.46875,40337.0625,41130.85547,40025.66406,39809.50781,36969.81641,37253.91797,41271.125,28462.8457,27276.0918,56743.92969,0,0,0,18932.42578,20640.30859,20544.13477,11606.60938,14251.06445,7014.648926,null,31,"792.55+H2",null,null,887]
[702.5397623786993,350.8671146,46910.89844,39879.91797,21297.27734,55920.33594,43897.5,23069.42383,44199.71875,41632.77734,20768.53906,47693.06641,31297.70898,23435.5,0,0,0,21436.81641,12472.70801,6428.166504,5385.808105,3312.068359,2641.246338,null,31,"700.52+H2",null,null,888]
[754.5702425870655,347.7440016,54617.78125,31072.21289,24352.32617,54705.53906,25731.76758,26438.87109,38461.66016,28689.43359,25379.61523,30242.31641,19874.09766,39380.00781,0,0,0,19212.75586,10240.33691,6917.97998,4905.819336,2976.157227,2051.290771,null,31,"potential bp|C13 isotope #1",null,null,889]
[685.5050462347552,352.4698334,13288.7998,15614.46582,22781.4668,16566.5,17118.92578,21161.67969,15080.66992,16818.72656,20367.63867,18258.54688,15055.41406,48127.76953,0,0,0,8785.648438,5528.399414,4668.526367,2416.162598,1659.432983,1705.289673,null,31,"propylation",null,null,890]
[790.5332791682591,342.7187788,36445.50391,37645.87891,28579.63086,32939.35156,32050.375,33127.44141,27688.34375,28558.80664,26517.4375,20787.11914,19812.87891,35567.82813,0,0,0,13944.55664,11149.70703,5827.077637,6120.141113,3049.789551,2335.936523,null,31,"788.51+H2",null,null,891]
[749.5337311064338,347.7333883,28114.57227,31027.99219,25999.18555,32938.31641,28511.04492,27472.8418,31841.58203,31840.12695,31209.09961,36387.73438,27337.43164,34398.57031,0,0,0,18453.05078,12361.71387,9581.248047,7669.460449,5407.339355,6563.931641,null,31,"2M+Na",null,null,892]
[716.5550191958945,350.9931691,36029.07031,27203.39063,13883.75293,33011.0625,28282.0293,12600.53809,25111.1582,27010.26367,12726.60938,31262.83984,17923.68164,17931.23047,0,0,0,13652.08789,5996.039551,4193.986328,3547.482666,2202.500977,1280.323853,null,31,"714.54+H2",null,null,893]
[768.5487680855291,348.4475589,31931.83203,28996.13672,21432.98242,34621.0625,29704.91602,23253.38281,33825.71875,25497.51953,20994.33594,20911.71875,18959.31445,19013.44922,0,0,0,14486.57031,8814.704102,9870.394531,12739.13672,2233.062256,2197.242188,null,31,"potential bp|C13 isotope #1",null,null,894]
[771.5767913399416,351.7126483,22401.91211,22441.64063,17117.625,16929.88867,22849.45508,20453.16992,16005.06543,27611.70313,17774.36914,18589.20117,19654.32617,31004.07813,0,0,0,11729.70898,6968.48584,5426.591797,4136.45166,4617.43457,0,null,31,"potential bp",null,null,895]
[737.4980138635531,349.5258331,9903.485352,19861.24609,30430.89453,12202.02832,16995.75781,27725.67773,8316.961914,15149.3584,26971.44727,5287.335938,9492.306641,16991.65039,0,0,0,9012.875,5093.922363,4574.320313,3858.907227,2691.777588,2064.148682,null,31,"739.51-H2",null,null,896]
[788.5175427444702,342.3557214,30008.79883,28315.45313,21507.49023,24764.11914,25127.19727,19117.11914,21720.55273,19820.70117,22947.92773,17498.6582,18376.58984,22645.89453,0,0,0,13273.19922,9878.458984,5492.632324,5298.59668,2547.900635,3528.806152,null,31,"790.53-H2",null,null,897]
[718.534779821836,353.7062768,22975.20508,24881.26172,11481.44629,28162.88477,28829.25195,10596.58105,22979.23633,22513.27148,8582.167969,16249.48633,11841.13281,14188.2998,0,0,0,12011.57324,7681.810059,6174.877441,2832.260254,2196.373535,2617.765625,null,31,"716.52+H2",null,null,898]
[697.5044293011306,348.722446,8671.398438,14071.29297,17557.57031,12773.17773,15162.31836,15644.01855,11555.76465,15380.22559,19538.04492,14256.48145,17412.64844,25375.42188,0,0,0,8608.672852,4360.049316,3033.392334,2552.23291,1579.578857,1467.235962,null,31,"699.52-H2",null,null,899]
[723.5197074925258,345.8799998,25011.28125,14394.70801,18556.80469,24734.85156,13550.0625,19367.02539,17656.0918,15319.7959,20649.93359,18664.79102,13984.90723,25181.12695,0,0,0,11477.60938,7572.726074,4965.691406,3267.500732,2496.969971,2478.374023,null,31,"725.53-H2",null,null,900]
[522.0706118439684,356.1719479,19186.45117,16473.98438,14038.46875,9773.748047,24169.3418,10735.66797,23304.24414,17855.00195,13155.48145,12898.69336,17591.93945,21162.75977,0,0,0,7656.695801,9824.40332,11911.65039,7638.592285,7701.926758,9621.929688,null,31,"fragment?|N15 isotope #2",null,null,901]
[671.4892600914669,351.0182224,8478.97168,11106.18555,16773.04688,11605.625,11796.64355,16423.55664,10808.91602,10496.07813,19419.66602,12114.94434,11583.45801,23536.55273,0,0,0,8055.614746,4421.269531,3119.218994,2993.797363,1955.976685,1336.836548,null,31,"butylation",null,null,902]
[714.5017605217604,351.308118,13305.63086,18810.73828,14427.79102,15904.99219,16449.27344,10185.49121,15334.36719,18528.02344,11796.08887,11149.04688,8604.548828,5685.40918,0,0,0,12528.26172,6414.733887,5477.049805,4013.954834,0,2807.938477,null,31,"716.52-H2",null,null,903]
[750.5375811880081,346.5494995,14053.18262,15420.32617,11864.68066,13960.21582,15053.81152,13289.75977,14167.9668,11880.61426,11007.98633,14941.27734,11127.19629,13157.65039,0,0,0,8166.458008,4580.716309,4327.648438,4048.110107,2434.058838,3013.066162,null,31,"2M+Na|C13 isotope #1",null,null,904]
[738.5035057465027,348.5332252,4034.55835,8707.521484,12892.79004,5230.961914,8086.664063,14182.9707,4339.583984,6575.05957,11420.19824,2431.222412,4148.566406,8594.816406,0,0,0,3969.460449,1938.248535,2252.019531,1383.159546,943.3233643,1269.978271,null,31,"740.52-H2",null,null,905]
[724.5227337156699,346.7838135,10405.81445,6475.325684,7353.80957,9405.797852,6844.553711,9908.838867,9555.71582,7846.655762,10347.93164,8745.945313,5699.75,12233.19922,0,0,0,5295.018066,2882.589355,2022.465088,1490.127441,0,0,null,31,"726.54-H2",null,null,906]
[698.5065965506199,349.2588768,4122.910645,6491.852051,6892.959473,4153.114258,6009.027832,7553.983398,4713.486328,6475.835449,8876.765625,5376.824707,5271.057617,11891.18359,0,0,0,3230.252197,1624.012939,1303.126343,974.1729126,0,0,null,31,"700.52-H2",null,null,907]
[779.582689144517,343.3460764,8933.790039,11830.08594,3412.606201,7172.379883,9718.55957,5867.731934,5827.699219,8058.602539,5105.933105,7816.944336,6286.599121,6612.179199,0,0,0,0,2223.64624,0,0,0,0,null,31,"potential bp",null,null,908]
[686.5062337307603,350.1285648,4473.514648,6599.396973,8573.746094,7223.574707,6577.598633,8922.023438,7088.062988,5812.801758,8050.462891,8567.001953,6903.644043,11281.0127,0,0,0,3697.526611,2751.461182,1641.993652,865.2755737,0,0,null,31,"propylation|C13 isotope #1",null,null,909]
[390.7352927664296,352.8429447,5391.010254,6604.067383,10742.09375,6010.334961,8761.49707,11054.33301,6144.351074,7352.01123,8946.09375,7349.320801,8637.541992,9097.55957,0,0,0,5115.842773,5392.586914,4609.301758,3157.104736,3072.266602,2773.29541,null,31,"fragment?",null,null,910]
[672.4917746563588,352.3159351,4386.285645,5097.163574,7050.596191,4880.571289,4452.898438,8042.60498,4649.765625,5244.598633,7349.342773,5392.712891,5861.225586,9322.541992,0,0,0,2676.912354,1979.671631,1514.931152,1142.864136,0,0,null,31,"butylation|C13 isotope #1",null,null,911]
[711.5199080344523,347.543438,6943.818359,8524.423828,7093.777344,5747.971191,7456.180664,8517.763672,4148.073242,6396.427246,6737.563477,7073.209961,6127.401367,8919.131836,0,0,0,3888.006104,2300.510986,1349.641724,966.6126099,0,0,null,31,"713.53-H2",null,null,912]
[459.2745062230731,349.5605587,4913.696289,8278.445313,4095.552246,3481.456299,5053.038574,4081.196777,3661.69165,4207.844238,3724.949707,3591.993896,3794.728027,6987.535645,0,0,0,2541.070068,1695.363647,1336.795166,1322.483398,1379.802856,1342.088379,null,31,"fragment?",null,null,913]
[778.5677519129597,342.5654626,6847.94043,6612.757813,3830.878418,5672.228516,7679.056641,3708.500977,2717.90332,6443.810547,3464.188965,6160.684082,5522.432617,5790.287598,0,0,0,1799.087891,0,0,0,0,0,null,31,"potential bp",null,null,914]
[80.51323589765049,2303.495722,4165245.75,3910905.5,4210900,4076942.25,4208646.5,4167321.25,4093809.25,4050825.75,3919445.5,4167963,4221466.5,3964285.5,4347490,4549832,4123908.25,4240088.5,4145154,3935231,4355799,4290873,3982745,null,32,"bp",null,1,915]
[174.11176041519255,1722.603882,3830613.75,2628934.25,2103271.5,3150712.75,3223174,1902805,4172584.5,3617681.5,2834238.5,3243303.25,3183008.5,4469994,0,0,0,2844735.75,2902722.75,2986162,3185534.75,3270795.5,2897817.75,null,33,"bp",null,1,916]
[166.0056364919838,1731.289998,627881.1875,596990.9375,570200.3125,609981.1875,600332.375,609486.875,645128.1875,637759.25,595979.1875,625521.1875,638691.625,674392.75,495283.875,551333.3125,574830.375,618997.6875,600248.75,645195.5625,698388.625,645207.5625,641749.875,null,33,"fragment?",null,null,917]
[73.05275602857246,1730.505232,311935.5,290474.6563,252919.4063,275606.5313,374095,243408.0938,377538.4063,371110.9375,344206.75,321313.8125,368863.875,566987.8125,16550.64648,11392.08984,10999.7998,300015.75,312857.125,299891.1563,370159.5,330198.4375,402564.5,"CONTAMINANTDB_0006,  CONTAMINANTDB_0007",33,"fragment?",null,null,918]
[114.07935376256047,1730.16476,268249.8438,254440.6406,212260.1563,252820.9063,330885.7813,201834.6563,350637.9688,386160.5313,312385.25,296859.1563,374363.4688,543734.5625,3941.925537,2626.733398,3265.243408,256111.75,271106.1875,272818.5313,351647.125,294305.2188,345257.75,"CONTAMINANTDB_0026",33,"fragment?",null,null,919]
[107.5691330081245,1720.37167,429324.7813,268641.2813,223762.9844,345715,295260.5625,174305.1406,433838.7813,352914.3125,309901.9375,374191,334697.3125,442838,0,0,0,287933.7188,325174,326632.875,323545.7188,347063.4375,324901.9688,null,33,"fragment?",null,null,920]
[87.05583555935374,1719.943339,380487.25,235317.7813,215967.5156,309804.5,274951.9063,167510.8906,373721.8438,312025.5625,264136.6563,331423.25,296034.1875,399619.5313,0,0,0,262734.3125,293307.3125,274051.75,300339.2813,276309.4375,299131.4688,null,33,"multi-charged (2)",null,null,921]
[84.5663368453312,1720.292223,265339.9063,160518.7344,129070.5391,204846.4844,183463.8594,111201.5156,249564.4063,214348.125,175819.7031,227639.5625,208989.1719,303283.3125,0,0,0,171998.4063,197409.5469,191095.7656,203364.1875,200779.8906,196058.8125,null,33,"fragment?",null,null,922]
[175.11495827634394,1722.09278,238836.3125,157138.5781,116445.6875,187492.9688,190158.4688,113776.6797,280351.4063,233675.4688,164403.4375,195442.5625,201606.3125,273796.0625,0,0,0,182060.7813,179332.3906,190034.6094,194462.625,185674.2344,179433.2969,null,33,"bp|C13 isotope #1",null,null,923]
[115.06332649376071,1730.760957,93037.49219,79393.23438,72766.84375,144669.25,168423.125,112427.0156,209795.9375,217003.0938,157606.3125,190244.2656,221002.8594,260762.375,6454.215332,6891.687988,5588.012207,123070.7891,131767.5156,135913.875,158885.0781,140437.4063,147982.1719,null,33,"fragment?",null,null,924]
[196.09357012966237,1723.12167,78053.69531,55903.36719,45358.26563,63014.19922,75980.10156,42239.67188,90357.80469,80402.50781,61131.23438,71113.125,70338.91406,99093.07813,0,0,0,61820.93359,66620.74219,63048.46094,70164.29688,77116.8125,60496.72656,null,33,"2M+Na",null,null,925]
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[69.05788082473549,1723.735718,69470.57813,40844.93359,37689.56641,54924.87891,53884.74219,33157.58594,76480.02344,67085.53125,49049.62109,64020.29297,64265.92578,82685.875,1812.939697,1481.723999,1384.420898,45608.48047,52325.42188,52881.89453,58866.59375,55014.43359,55885.51172,null,33,"fragment?",null,null,927]
[348.22332789084965,1723.462226,49302.76953,21545.6582,12449.59863,34574.62891,35464.07813,9629.442383,53809.67188,46246.40625,28791.80664,36456.19141,36246.53516,72522.14063,0,0,0,24255.04102,30034.35352,35467.15234,34468.42969,38382.21094,30095.76953,null,33,"2-mer",null,null,928]
[133.09318604263711,1730.572781,11156.27539,8778.795898,7971.026367,18475.78906,22114.56055,13469.57129,31857.36523,33295.40625,24468.4082,27765.82227,31240.14844,36933.9375,0,0,0,15340.57715,15799.88184,17850.21289,22442.0625,20784.13281,19348.40234,null,33,"fragment?",null,null,929]
[87.55748594296745,1722.848877,25244.73828,11829.09766,10255.95801,15580.47656,12644.1416,9877.68457,4074.61499,13801.77637,13932.12793,20933.08203,14701.1543,24202.2793,0,0,0,15188.38281,17403.83594,12831.44336,15201.10938,14669.41895,14450.33105,null,33,"multi-charged (2)|C13 isotope #1",null,null,930]
[230.05783469238827,1730.498338,14437.40039,13420.91992,10534.56543,11188.46582,17174.63867,11652.85156,13840.36621,15509.05371,14371.32129,12728.15625,12042.74023,20830.44727,0,0,0,11102.11523,12478.19336,12918.30371,14570.35156,14510.28027,14101.9668,null,33,"potential bp",null,null,931]
[212.08300081503978,1727.656108,15402.9834,10887.55859,9128.436523,11809.32031,18558.7168,7035.063477,16590.02148,14113.06738,9979.385742,11024.46973,11480.6123,13321.39648,0,0,0,12002.66309,13013.22852,15882.7998,15202.20215,13381.28809,13414.22559,null,33,"potential bp",null,null,932]
[85.06798048406992,1721.486674,17875.37891,12992.1582,7514.17627,14419.60449,11538.7207,7467.76709,15699.75293,14633.35645,13104.59277,14083.23145,11581.6543,17322.75781,0,0,0,8554.651367,9537.869141,11621.03809,11962.55957,12590.03223,13072.04492,null,33,"fragment?",null,null,933]
[218.07542619294392,1719.676663,12672.89648,9526.875977,9420.241211,10501.14746,11591.72852,8067.20752,16431.20117,12266.33887,8955.270508,10913.47363,12104.75,12359.24316,0,0,0,10630.79102,11713.47266,10539.28027,12473.1416,11820.7959,9981.429688,null,33,"potential bp",null,null,934]
[362.0393104058725,1730.244995,10522.64258,10841.34082,9282.949219,8986.56543,14402.10645,8085.151855,12218.57324,12576.04199,10875.93359,13030.68457,11213.51465,16237.53809,0,0,0,11068.91992,10143.77148,10873.10059,13308.20508,14128.28906,14094.81445,null,33,"potential bp",null,null,935]
[154.07180048853837,1731.26277,2863.133057,3086.622803,3892.445313,5973.958984,7157.490723,4123.76123,8670.331055,11403.73438,5157.75293,9224.232422,9411.007813,14798.81641,0,0,0,5253.774414,5935,4379.240234,6921.174316,6551.211426,4844.997559,null,33,"fragment?",null,null,936]
[176.1154776310209,1724.244439,11914.61914,6577.533691,5654.396973,6698.322754,10597.50977,4725.97168,9784.020508,10164.6748,7976.733887,7945.924805,9150.041992,11897.57324,0,0,0,6890.185547,9106.639648,9837.894531,8746.033203,8338.722656,7978.623535,null,33,"bp|O18 isotope #1",null,null,937]
[111.07956803223414,1720.619439,11240.19824,4722.613281,4778.601563,7134.483887,5689.168945,4054.977539,8203.8125,8963.074219,5432.528809,7237.716797,7177.23291,9931.99707,0,0,0,5387.878418,6470.449707,7437.652832,7912.65332,7337.97168,6917.213379,null,33,"fragment?",null,null,938]
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[157.08506790016926,1722.519443,8955.908203,5610.156738,5106.825195,6659.594238,8347.079102,4414.580566,9021.124023,8211.47168,6195.553711,7327.954102,8773.376953,9633.78125,0,0,0,5312.953613,6790.935547,7586.40625,6946.197266,7395.272461,7385.555176,null,33,"minus nh3",null,null,940]
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[370.20537494256354,1721.827779,8517.891602,3724.671875,2830.062744,5609.913574,6454.364258,2103.962646,7906.473633,8248.703125,3807.985107,6011.767578,5204.602539,8217.762695,0,0,0,3258.426758,5109.603516,5289.043457,5853.390137,6062.404297,4467.826172,null,33,"potential bp",null,null,942]
[364.181138972684,1727.230008,4738.853027,3972.981689,2233.781738,3280.956055,5071.420898,1912.764893,5259.586914,4914.747559,3451.109619,3205.778564,4717.638672,8211.833008,0,0,0,3330.369141,3341.325195,3262.489014,3987.324219,4313.090332,3781.594727,null,33,"potential bp",null,null,943]
[390.0455740268441,1720.54499,7162.96875,5677.999023,4078.484131,6477.484863,4990.394043,4505.866699,8023.825195,5743.183105,4638.663086,5023.766113,5690.023926,7135.852051,0,0,0,5847.687988,5410.755371,5221.054199,6368.96582,6049.651855,4891.57373,null,33,"potential bp",null,null,944]
[94.05303392436022,1722.086505,5580.818359,5133.140625,3081.067383,3832.638672,4537.801758,3300.663086,5185.557129,4669.648926,3387.744629,4512.539551,4436.570801,7764.809082,0,992.7423096,904.7295532,3560.988037,4042.229248,3178.42041,4248.214844,3365.452637,4068.385498,null,33,"fragment?",null,null,945]
[349.2269854404074,1722.867242,4413.369629,2022.861084,1967.229736,3277.118164,3881.129395,1529.377075,5748.764648,5923.724609,3913.050293,5447.328613,4744.021973,7636.822754,0,0,0,3655.881592,3347.345215,3686.459717,3249.643799,4383.322754,4901.294434,null,33,"2-mer|C13 isotope #1",null,null,946]
[258.0640307497642,1719.597778,6914.732422,4022.448975,5213.412598,5485.736816,4891.818848,3629.807861,6581.674316,6423.262695,3338.860352,5032.816406,5150.853027,4657.620605,0,0,0,4060.808594,4422.07666,5673.297363,5345.613281,4875.476074,4999.874512,null,33,"potential bp|N15 isotope #1",null,null,947]
[129.08986478550835,1724.572225,5412.905762,3681.906738,3395.772217,3993.074219,4513.279297,2700.041992,5317.48877,5271.700684,3564.835693,4838.792969,4339.361816,6218.612793,0,0,0,4394.341309,3968.665039,3731.448975,4653.031738,5491.46582,5206.387207,null,33,"fragment?",null,null,948]
[133.08659733946973,1730.961189,1523.89978,1668.128662,0,2033.322998,2833.275879,1880.994995,4267.196289,4822.365723,2824.483398,2850.613037,5280.252441,5538.969727,0,0,0,2514.917725,2441.924316,2178.697266,3124.212158,2031.069946,2470.976074,null,33,"fragment?",null,null,949]
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[119.07358823648832,790.6346673,447883.625,315847.5,251302.7344,356596.9688,381405.9375,203915,492639.1563,346590.0625,259893.9688,351397.375,295903.625,353079.1563,0,0,0,312095.7813,362285.8125,381989.125,408351.9375,412566.5938,399521.0313,null,34,"formic acid",null,null,951]
[166.0823153157339,790.1866659,348946.875,267515.125,220785.6563,287632.0313,310676.2188,165684.5156,416049.9688,295142.875,221813.9219,294520.4063,252272.8125,282301.5625,0,0,0,266151.0625,294911.0625,324199.9375,329903.8125,338946.9375,332735.75,null,34,"bp|C13 isotope #1",null,null,952]
[149.04775702504332,796.6373393,84956.85938,70762.1875,21164.78125,72741.47656,103719.1875,20334.23242,97749.67969,80065.32031,18049.80859,80798.44531,78319.39844,16788.67188,0,0,0,50536.5625,63442.28516,79657.96094,84283.3125,97033.39844,94617.55469,null,34,"fragment?",null,null,953]
[158.0440997433899,790.6333415,71233.125,60410.58203,25763.5918,59399.73047,71645.51563,17809.69336,80596.14844,68159.30469,27261.82227,63703.66016,62038.39844,33901.68359,0,0,0,56910.83594,64959.98828,63977.20313,71725.78906,67898.10938,67231.75,null,34,"fragment?",null,null,954]
[120.07688576627032,790.4566616,31142.20508,21574.89648,19226.5625,24145.39453,28058.65234,11929.53027,35473.88672,24229.82227,15681.81934,24214.22461,19707.61328,24887.08789,0,0,0,23198.6875,25155.37305,27286.01367,26965.5625,30682.71094,29713.19922,null,34,"formic acid|C13 isotope #1",null,null,955]
[165.0887698053833,784.279992,18076.28906,13884.65137,12346.84375,12083.20703,13637,11597.07422,22722.57031,14267.10059,14094.87891,14350.12305,12974.5625,13347.94629,0,0,0,14606.80371,14658.07715,14617.99512,16932.25,17545.09961,17744.16406,null,34,"centroid artefact",null,null,956]
[209.04276501085084,790.7256571,11814.7002,9594.385742,7331.631836,10906.36035,11210.96094,6211.918945,17688.13672,10555.30273,8279.764648,10655.27344,10635.98242,9710.9375,0,0,0,10443.5293,11723.23242,12017.30176,12708.55469,14436.28516,13944.17188,null,34,"potential bp",null,null,957]
[189.0789313142006,790.8143277,13377.69238,9569.123047,6511.408691,10579.60938,12258.27441,5022.881348,16266.33984,9312.600586,7254.394531,10417.53809,8538.319336,11064.50391,0,0,0,9425.874023,11284.20996,11159.2627,13058.67969,13738.71289,13059.26074,null,34,"potential bp",null,null,958]
[167.08300002258179,791.1019965,10621.12598,6423.482422,5719.04248,8707.071289,9305.551758,5134.184082,12431.70996,8515.513672,5693.167969,7617.453613,6616.119629,8590.810547,0,0,0,7181.832031,9373.167969,8608.232422,9064.080078,8715.486328,9602.027344,null,34,"bp|O18 isotope #1",null,null,959]
[115.03822048023152,790.9019979,12143.29102,8055.026367,2978.937012,8311.548828,9570.735352,2529.810303,9512.337891,7773.553223,3992.674805,7970.274414,9166.388672,5826.953125,0,0,0,6846.011719,8280.916016,8365.188477,9233.37793,8684.577148,8088.682617,null,34,"fragment?",null,null,960]
[167.08518452324535,790.3659939,10196.02441,7658.038574,5386.858887,7822.108398,8906.958008,3724.603516,11897.01074,7626.295898,6646.135254,8056.586426,6616.315918,8292.645508,0,0,0,6907.425293,8248.71875,8716.711914,9730.774414,9741.181641,9862.09668,null,34,"bp|C13 isotope #2",null,null,961]
[148.05247102009386,789.484282,10616.13184,6310.276367,5095.775879,6887.721191,8174.054199,4715.654297,10873.99609,6658.442871,5163.700195,6800.308105,5556.358398,7740.334473,908.6099243,1328.201416,1075.421387,6322.631348,7262.803711,9277.93457,9836.766602,8978.728516,8214.400391,null,34,"minus nh3",null,null,962]
[218.10530649392922,790.0973341,5469.427246,4239.496094,4143.202637,4546.34668,6117.171387,4602.712891,4032.287842,4504.859863,3660.795166,3602.168213,3846.131348,3609.347168,0,0,0,6025.86377,6636.430176,6763.466797,7772.81543,9190.141602,7066.482422,null,34,"potential bp",null,null,963]
[150.05111412798914,795.9139981,5272.210938,4109.491211,1607.636719,4822.512695,7947.65918,1467.54126,6350.967773,4288.85791,1571.940918,5463.478027,5880.182617,1507.354736,0,0,0,3588.585205,3680.676758,4242.207031,4902.982422,5557.173828,4942.605469,null,34,"fragment?|C13 isotope #1",null,null,964]
[130.04188805670947,790.273997,7864.164551,4607.857422,4166.902832,4857.377441,5584.924805,2591.029053,7142.316895,4786.995117,3570.828369,5055.303711,4292.160156,5235.961426,0,0,0,4483.036133,5894.858887,5194.485352,4942.561523,6328.76416,5909.808594,null,34,"fragment?",null,null,965]
[206.105363771473,790.0909899,5655.552734,2678.363281,2487.376221,2790.144775,3602.410156,1415.387817,7114.305176,2469.679443,1631.681396,3947.701172,2705.016602,3288.296875,0,0,0,2511.769043,3400.538086,5242.081055,4197.518066,5186.929199,4907.569824,null,34,"2M+ACN+H",null,null,966]
[296.00150083570435,791.3590054,3312.87207,3052.538086,3543.18042,3452.741943,3676.966309,2166.418945,6509.210938,3630.574219,3235.263428,4412.979492,2880.6875,3231.871094,0,0,0,2972.094482,2740.958252,5442.346191,4092.987793,5408.973145,3537.251465,null,34,"potential bp",null,null,967]
[505.2469158704814,790.180325,4518.324707,2094.507324,2637.637451,3312.858887,3746.425537,1282.568359,5966.492188,3532.047363,2236.465088,4092.486816,2654.952881,4304.75,0,0,0,2403.021484,4155.186035,3568.364014,3969.237793,4496.330078,4721.318848,null,34,"potential bp",null,null,968]
[323.1820401180423,792.1856622,3965.736084,3049.191162,3678.263184,3083.581787,3863.866211,3378.987793,3128.819824,2145.329834,3236.288574,3564.180908,2367.505859,3347.496582,0,0,0,4695.447266,4877.415527,5210.904297,5675.13623,5795.733887,5648.471191,null,34,"potential bp",null,null,969]
[270.1592311875617,794.0988479,4195.249512,4802.5625,4309.859863,4430.568359,5010.97998,5057.282715,5056.057129,4286.206055,5122.277832,4905.353027,5415.634766,4232.111816,1429.361328,1471.375366,1428.463623,4565.737305,4922.498535,4926.683594,5537.790527,4787.806152,4782.224609,null,34,"potential bp",null,null,970]
[240.18366276131272,793.1760017,5068.04248,3591.556396,1009.583313,2030.057739,4161.928711,2240.900879,4332.16748,2825.830322,615.0564575,2116.374512,3862.176758,2240.62207,0,0,0,2637.661621,2676.160889,3398.477051,3524.8396,2917.322998,3133.436035,null,34,"potential bp",null,null,971]
[166.00567139199464,2414.123303,3733206.25,3647421.75,3846650.75,3490458.5,3659142.75,3149313.25,3369989,3469372.25,3624354.75,3864093.25,4263239.5,3829591.25,3764424,3868261,3462790,3783480.5,3696058.75,3809457.5,3900264.25,4184181.5,3138085.25,null,35,"bp",null,1,972]
[93.0378926133325,2422.5,2513861,2508516.5,2484445.25,2673204.75,2457513.75,2447485,2432078.75,2488109.5,2508807.25,2455135.25,2626871.25,2351541.75,2686971,2721114,2701766.75,2613702.5,2705517.25,2411240,2798297.75,2576647,2503281.75,null,35,"fragment?",null,null,973]
[124.97902901229287,2413.985235,1196634.875,1069254.125,1239358.875,1407466.875,1248089.25,1184187.25,1118488.5,1130708.25,1192698.375,1223521.5,1193275.125,1127436,1247544.125,1193930.625,1143286.5,1205966.5,1236199.625,1239594.125,1352632.125,1216177.625,1127731.875,null,35,"2M+ACN+H",null,null,974]
[101.52809607675341,2417.278564,1155767.125,1083461.75,1144352,1084448,1132075.75,1106954.25,1046432.188,1040790.813,1070252.625,1103422.5,1103220.375,1134711.5,1184650.625,1136268.625,1063442.375,1011025.25,1155797,952450.3125,1133385.5,1061256,1134837.875,null,35,"fragment?",null,null,975]
[771.6135194757948,461.0944728,3850053.5,2053151.125,1693486,3680616.5,3096477.75,2312857,2243534.5,2520651.5,1616234.25,2769050,1636493.125,4045304.25,1791.522461,0,0,2889058,3147664.75,2314138.5,1565678,1065400.75,837527.625,null,36,"bp",null,1,976]
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[800.6129908478522,467.3182763,18809.05469,12352.63086,18562.54297,40172.71875,24585.80859,15695.84766,27427.14844,20880.57422,10122.87402,35436.38672,14468.83789,32451.88281,0,0,0,25868.26172,31452.54688,26955.38477,20057.9707,12463.75879,10484.34277,null,36,"797.59+H2|C13 isotope #1",null,null,1011]
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[794.5994438116697,447.0242242,41710.04688,23912.54297,24016.05273,25361.27344,19538.5,20332.94727,28329.1582,19802.7832,23634.13086,22987.95898,20234.96289,31319.97266,0,0,0,19272.40234,14706.58789,9327.601563,5773.736328,6231.435547,5097.34375,null,38,"fragment?|C13 isotope #1",null,null,1044]
[790.5700518662802,445.1226095,22316.73828,15512.10254,10133.88281,18330.45117,14121.51465,12128.83496,23036.63281,14204.32031,7019.403809,9875.123047,12419.71875,14120.01074,0,0,0,6027.311035,13172.49316,8883.481445,4046.923828,5435.80957,2934.457031,null,38,"oxidation/reduction|C13 isotope #1",null,null,1047]
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[822.5970411817625,367.6894711,75190.96875,77159.54688,50585.25391,107106.5859,85291.23438,46872.21094,87547.58594,87571.19531,53736.76953,70750.64063,94567.625,63375.48828,0,0,0,61400.77344,31799.5332,35322.28906,19130.85547,14174.8877,0,null,39,"820.58+H2",null,null,1072]
[132.02450722652404,868.6967388,280603.25,307075.5,203124.5781,312350.5313,182198.6094,171558.7031,189163.9375,235511.0938,263594.7188,308992.7813,304113.625,336372.3125,731.3864746,0,0,303455.0625,326861.875,332183.1563,252258.6875,213399.3594,193094.5469,null,40,"minus nh3",null,null,1076]
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[150.0543552292821,869.6856588,158379.3125,178773.9844,120354.5234,164855.6406,109890.875,97788.32031,111411.2969,126842.5156,151944.3125,177708.6563,183956.3438,195585.1094,0,0,0,169433.5313,189208.8125,196900.375,141136.2188,129029.8984,101604.4063,null,40,"bp|C13 isotope #1",null,null,1079]
[219.55006773696806,868.5359972,83095.6875,85372.8125,79473.16406,83654.89844,71921.89844,66975.65625,81690.02344,66078.60156,79581.78906,90870.14844,83947.13281,76084.94531,0,0,0,82407.67188,85976.36719,82934.19531,90354.42969,76748.625,70145.46094,null,40,"potential bp",null,null,1082]
[240.06329996721962,865.3803304,33527.86719,38608.26172,39497.82031,42086.4375,24775.05078,34730.73828,29002.0957,24298.59961,37970.98438,37692.625,37494.93359,32373.16992,0,0,0,34267.44922,35773.56641,35946.73438,36161.97656,34801.03906,28136.05859,null,40,"potential bp",null,null,1085]
[211.56127558309356,865.7986688,25798.58789,26603.73242,26906.07422,24388.76758,18871.39844,17952.89258,24726.42773,20956.66602,25793.46094,24340.21289,27201.87891,20528.04883,0,0,0,26285.24805,26792.69336,25300.04297,27534.33789,22096.73242,22606.15625,null,40,"potential bp",null,null,1089]
[150.05025062764463,868.781996,15810.02344,18156.20313,13662.11328,17382.99609,10139.30957,8704.698242,11272.12109,13167.73145,15458.83203,18382.82227,20416.80859,19057.14648,0,0,0,16114.58008,20566.74219,20751.04297,14842.875,13331.74219,10996.44629,null,40,"potential bp",null,null,1091]
[179.53124945711903,866.341,15263.33984,14619.11719,13701.97754,13719.12598,11813.74414,11770.95898,9429.418945,14252.99414,13125.48145,14545.35254,15538.65234,12232.95703,0,0,0,12507.76855,15514.04883,13514.4209,12846.75781,11826.43945,14698.22656,null,40,"potential bp",null,null,1094]
[297.0546880047729,864.550337,6175.516113,8800.651367,11158.40234,10224.7666,4235.856445,11070.22266,5745.608398,5983.754883,11396.25195,7317.040527,10360.07324,8435.893555,0,0,0,10979.75879,9755.545898,10402.43848,7874.774414,5456.725098,6106.01416,null,40,"potential bp",null,null,1098]
[176.05443251564733,870.0696581,8268.743164,5410.842773,3346.099609,6204.562988,6563.509766,2102.463623,8041.952637,6180.087891,4350.875977,6755.001465,6723.217285,5446.296875,0,0,0,6108.19873,6643.9375,7116.195801,7908.109375,7736.732422,7387.461426,null,40,"potential bp",null,null,1101]
[159.0179846866552,868.6793349,8158.915527,7394.057617,5314.035156,6001.185547,4875.662109,4637.675293,4485.688477,5522.033691,5025.259277,6197.708984,7323.702637,6361.490723,0,0,0,6336.625488,6784.916504,5359.581055,5998.557617,4864.016602,6172.54248,null,40,"potential bp",null,null,1102]
[153.55094429132038,871.7493354,4769.680664,5316.070801,7483.669434,5848.308105,4086.775879,5321.600098,4440.730469,5765.825684,4892.818359,4558.168945,4971.061523,5215.804688,0,0,0,3821.428955,5162.835449,6209.004395,5577.455566,4826.620605,5057.489746,null,40,"potential bp",null,null,1106]
[273.56232769615923,868.1016676,5626.997559,5754.499512,3229.943115,6138.927246,2808.763428,1994.008667,3095.592529,4143.708008,4738.802734,6057.247559,7170.169922,4716.181152,0,0,0,6384.535156,6260.364746,7457.410156,5316.945313,3338.860352,4583.867188,null,40,"potential bp",null,null,1107]
[180.5290541858154,866.1483324,5665.364258,5566.962402,6592.555664,6117.328613,4205.743652,3704.713135,3795.70874,5213.540527,5174.561523,5731.878418,6026.84668,5146.771484,0,0,0,4599.191406,7272.689453,5702.400391,5084.304688,3909.314453,5616.877441,null,40,"potential bp|N15 isotope #1",null,null,1111]
[113.55114237662598,2287.84954,243599.5,265642.2813,264630.2188,257377.7969,246018.5,231812.0313,230138.4063,246173.2969,243006.0156,231838.625,236369.4219,258619.4219,228123.4375,232573.7656,268301.5625,227709.8906,261217.7813,260572.2656,244503.875,261459.2031,237675.4063,null,41,"potential bp",null,null,1114]
[142.98968108116,2441.924305,367150.8438,352366.0313,341911.0313,351781.7813,329299.3125,332648.1875,347381.8125,328141.5938,316609.125,349872.2813,377596.6563,315220.25,351826.375,406380.2813,327320.125,355501.125,356291.875,360634.4688,387830.2188,325323.4688,385007.9063,null,42,"fragment?",null,null,1117]
[782.5650655236909,456.3524424,986616,980240.9375,1201484.625,619393.5625,913565.3125,1311617.125,722426.1875,856671.875,1226037.875,770815.375,879290.6875,1696560,0,0,0,911726.5,1108648.5,1228196.625,1034203.563,951098.3125,942958.1875,null,43,"780.55+H2",null,null,1120]
[780.5491779762929,457.0492215,105642.3828,142824.4688,172413.5313,72407.8125,118251.8438,138275.0625,93219.94531,109147.2969,123530.7266,52912.44531,92945.82031,124916.4688,0,0,0,107528.2188,110190.7969,133051.3438,117247.6563,108254.3438,106821.6953,null,43,"782.56-H2",null,null,1123]
[83.03707664340372,447.4804281,29718.86523,28114.64648,59831.20703,29168.3125,36678.625,42064.44922,33535.59766,41956.17969,66739.71094,38387.28125,36717.09375,97818.35938,1033.335815,4251.861328,3633.08374,42241.21094,48331.03906,54146.67578,65626.98438,55886.16016,58445.75781,null,43,"fragment?",null,null,1124]
[153.02082938907566,451.5680542,12687.70996,15662.88574,25918.24805,18982.50195,12264.08008,10591.84277,16292.4502,12489.71582,23462.31641,14024.85352,11616.39941,21476.95703,0,0,0,19347.60352,20014.52148,19318.9707,17566.06641,22476.70508,14770.25586,null,43,"fragment?",null,null,1127]
[131.0468831502803,448.2774997,3080.496826,3283.167969,7071.067871,3570.531738,7061.422363,5626.090332,4232.083496,4277.467773,7379.612793,4390.546387,3370.407959,10272.19141,0,0,0,3961.213623,6285.716309,7518.018555,5675.052246,5771.404785,4689.578613,null,43,"fragment?|O18 isotope #1",null,null,1130]
[716.5829548329291,567.189877,352037.0938,239485.6719,188388.4844,329712.3125,271099.3438,191702.9219,245796.5469,216806.4531,194705.5469,345505.7813,217681.3281,430325.8438,0,0,0,211965,173004.125,115060.5313,85943.98438,52759.94922,49225.70313,null,44,"methylation (-H2O)",null,null,1133]
[717.5862888069743,565.9397719,146082.0781,98497.05469,73195.33594,135781.875,102614.0156,76510.39063,100905.2031,99105.46094,78445.8125,135286.5938,98283.00781,179757.7813,0,0,0,95926.89063,74338.47656,51260.875,37920.96875,23021.21094,21389.74805,null,44,"methylation (-H2O)|C13 isotope #1",null,null,1136]
[728.5831194932904,565.4337192,40760.44922,32545.81055,30006.43945,38416.45313,34707.48438,28811.28711,30874.60938,34405.42188,31585.04297,35154.19531,32205.37305,68230.49219,0,0,0,31239.22852,22295.99609,20036.29102,15328.7666,13197.24902,11272.21875,null,44,"potential bp",null,null,1140]
[565.4469053987926,574.9075555,7338.580078,7579.384277,3217.508301,6535.734863,7957.986328,2857.388184,7577.643555,5141.104492,3023.139404,7758.409668,5062.505371,10902.19238,0,0,0,3552.825928,4307.583008,5656.001953,4485.410645,3580.813721,3787.750244,null,44,"fragment?",null,null,1143]
[182.08679633149106,1547.051326,0,0,0,1704674,2733006.25,1003577.625,2694256.5,3306472,1660623.25,2744306.5,2423970,2170833.25,0,0,0,1470531.5,1606390.625,1651261.25,1883459.375,1752725.5,1787796.875,null,45,"bp",null,1,1145]
[165.06025809639357,1547.369328,0,0,0,155307.0313,264102.8125,91444.94531,252903.4219,310876.5625,142735.1875,263104.375,229418.1094,215113.9531,0,0,0,135279.1719,154230,166776.3125,177050.625,173072.375,176484.75,null,45,"minus nh3",null,null,1146]
[226.05049342275865,1546.523999,0,0,0,61736.84766,107604.8672,30456.29297,106803.2734,119807.625,56667.23047,100491.3906,96301.74219,75158.22656,0,0,0,48347.65625,54135.20703,60622.51953,70660.71094,79482.72656,65829.50781,null,45,"potential bp",null,null,1149]
[183.0834014454058,1546.103337,0,0,0,7549.05957,11770.74609,4621.276855,12551.90625,15584.2627,7313.891602,11000.39258,11166.89063,9259.917969,0,0,0,6154.92627,7478.90332,8808.874023,7980.510742,8205.868164,7990.273926,null,45,"bp|N15 isotope #1",null,null,1153]
[362.0253630061267,1546.636662,0,0,0,8778.229492,9843.398438,5114.735352,11537.01172,11407.3584,7873.958496,11549.28125,11134.43164,9410.570313,0,0,0,8091.042969,7311.428711,9539.665039,9207.134766,11186.19336,9348.427734,null,45,"potential bp",null,null,1156]
[430.11941518512106,1547.379346,0,0,0,4416.375488,6716.749023,1252.544067,7846.475586,9401.001953,2767.765869,8428.834961,6250.376953,4595.167969,0,0,0,2835.963867,2513.919434,4046.549561,4208.849121,3763.81958,3585.121094,null,45,"potential bp",null,null,1158]
[634.188489458654,1546.877128,0,0,0,0,6722.678711,0,5318.803223,7808.780273,0,3974.265869,3606.779785,2298.974609,0,0,0,0,0,0,1687.351929,0,0,null,45,"potential bp",null,null,1162]
[408.1371482980435,1547.106419,0,0,0,1214.240356,5281.674805,0,4132.703613,5283.976074,1746.726807,4170.29541,4248.250977,2829.48999,0,0,0,1018.903198,1543.114624,2238.041748,1731.854004,1963.427734,1526.469238,null,45,"potential bp",null,null,1165]
[829.5616730073141,451.1264988,3042883.25,2699770,1952051.875,1241501.125,2437087,2509298.5,2486988.25,2595248,2331986,1015616,2685418.25,2657467.75,0,0,0,1709261.25,1741150.875,1738883.125,1741910.625,1398597.375,1432500.875,null,47,"bp",null,1,1168]
[830.5650542863594,451.7148319,1542118.375,1410330,1004589.688,629850.3125,1231782.875,1271881.375,1318771.25,1317021,1261545,534243.0625,1424059,1389381.625,0,0,0,854838,882250.5625,931238.75,913927.3125,737671.25,765128.375,null,47,"828.54+H2",null,null,1169]
[883.6072353327,445.870831,129980.1328,328870.3438,141448.7344,49038.38281,232099.9219,129381.3906,121004.5859,282650.4063,142921.4531,36938.38281,215056.4531,151809.8594,0,0,0,68548.04688,117086.3672,72642.34375,52248.08203,37260.92188,25062.97656,null,47,"885.62-H2",null,null,1171]
[884.611180027808,445.1931101,65235.32031,193980.3906,69298.0625,27949.93359,124212.1797,72750.42969,58842.96875,151552.0938,71287.47656,22932.57227,104967.5547,78663.0625,0,0,0,39748.98438,55817.23047,38702.47266,26664.68945,21928.07617,15613.62012,null,47,"882.59+H2",null,null,1175]
[861.6225298670006,452.6857232,119964.6797,82477.32813,57234.91797,47830.68359,71586.92188,68651.69531,86781.38281,77125.67188,77257.78906,32968.5,75543.49219,78482.90625,0,0,0,49868.72656,28007.02148,32766.38867,22133.97461,19541.5918,14898.90527,null,47,"potential bp",null,null,1178]
[852.5464293057719,443.9618327,51282.75781,36502.11328,29087.72656,32160.84961,33806.48047,27002.18945,54764.44922,38798.45313,29430.61719,26996.13086,34401.10156,29344.03125,0,0,0,18485.54297,34260.17969,33892.28125,29834.94141,30361.14453,33014.20313,null,47,"2M+Na|C13 isotope #1",null,null,1181]
[93.56600989974031,1730.905787,602550.5,550552.3125,470423.625,523853.5,709437.4375,417446.2813,732720.4375,713902.4375,659220.25,556409.625,718674.0625,1031116.375,7182.686523,0,0,524609.25,567850.5,582272.25,698683.25,594748.375,735655.5625,null,48,"fragment?",null,null,1184]
[147.10882463137352,1731.476832,94737.57813,88159.5,80066.8125,76851.8125,126552.2734,63153.54688,126838.0078,114885.4219,95796.25,93454.38281,112585.5,179989.4219,1536.954712,0,0,83412.45313,95270.80469,93365.38281,115038.4531,110373.2578,109903.6172,null,48,"bp|C13 isotope #1",null,null,1187]
[128.09499818940733,1732.238578,11366.3418,9990.886719,8355.630859,10658.77832,13732.64551,9589.129883,14817.48926,14126.43652,11865.60254,13298.76367,13719.09961,19925.88477,1594.446655,1782.79248,1939.41687,9869.897461,11212.25391,11732.22852,15579.88965,14019.18262,12139.32031,null,48,"minus h2o",null,null,1190]
[130.08226537661633,1730.146105,11368.65625,9141.803711,8354.719727,8975.829102,15427.31934,7527.372559,14045.33887,11676.32422,11438.48926,12032.33887,11180.5459,19254.37891,0,0,0,9697.837891,9887.922852,10106.83105,11279.99902,10965.18652,11267.16113,null,48,"minus nh3|C13 isotope #1",null,null,1191]
[147.10250282875376,1730.321106,7314.062012,7256.588379,6203.064941,7626.979004,8238.933594,5550.958496,8972.65332,11056.03613,9212.43457,8530.489258,8420.181641,14494.875,0,0,0,7704.821777,8224.572266,8544.263672,9800.895508,7928.134766,7265.214844,null,48,"bp|N15 isotope #1",null,null,1194]
[94.06440959054656,1731.17334,5759.78418,5305.261719,6008.330078,3678.774658,6204.278809,4252.353027,4949.026367,6439.148926,5632.396484,6395.998047,5790.615234,9557.610352,0,0,0,5631.363281,6517.535156,5270.63623,7793.11084,3896.507324,6342.741699,null,48,"fragment?",null,null,1197]
[214.08049852570628,1731.869988,5173.354004,4920.430176,4458.806152,4437.06543,5948.451172,4181.928223,6205.227539,5799.794434,5211.206543,4962.118164,5770.853516,7518.949219,0,0,0,4889.241211,4891.103516,5302.674316,6958.152832,6541.078613,4881.342285,null,48,"potential bp",null,null,1200]
[101.02658850006328,1766.77381,2620230,2619547.5,2707930.25,2666571.25,2606965.75,2632765.25,2626770,2642771.25,2623993,2555786.75,2729206.75,2698816.25,2745222,3016885.5,2985166,2585643.5,2647220.5,2723793.75,2870859,2804618.75,2727403.5,null,49,"bp",null,1,1203]
[782.5649761219249,468.7369995,986616,422795.9063,1449050.75,772537.1875,924168.4375,1285021.75,635824.3125,692318.625,937620.5,795897.6875,705463.75,874831.5625,0,0,0,911726.5,1108648.5,1228196.625,1034203.563,951098.3125,942958.1875,null,50,"780.55+H2",null,null,1207]
[784.5809188240078,466.9914432,87660.89063,668275.375,716543.3125,613119.3125,697176.4375,723935.5,455072.9375,533455,519236.125,541706.4375,398467.625,425182.4063,0,0,0,649742.5625,770073.625,789190.375,617287.375,542596.25,465216.375,null,50,"786.59-H2",null,null,1210]
[779.5458499423758,469.0599401,0,99323.04688,371371.1875,170558.8125,213081.5156,317207.75,97390.61719,165934.9375,216562.2969,101658.4297,140879.9531,149591.7188,0,0,0,194731.2656,239518.8281,260745.4375,244748.5,229470.5,226337.8906,null,50,"double bond",null,null,1212]
[768.5859492058546,470.0072751,49396.44531,42685.27734,166200.7813,134626.75,124438.4219,148051.8438,112087.8125,92641.55469,106365.8672,172429.4531,92617.78906,78536.01563,0,0,0,179353.0625,161943.9219,175683.2031,168447.4375,118260.7813,105370.9141,null,50,"oxidation>H2O elimination|C13 isotope #1",null,null,1213]
[713.5361138118633,470.2785,24850.88867,31385.82227,52173.89063,24815.41602,47642.58203,41489.59766,33433.75781,36125.96484,39420.71484,32138.26953,34163.12891,65160.88672,0,0,0,34722.87891,52760.22266,49946.42578,41799.60938,32528.16797,29669.76953,null,50,"fragment?",null,null,1216]
[758.5656674202414,470.9648929,843670.3125,1055424.375,1023532.25,1010251.125,1348718.875,973603.375,1183260.125,1168402,769684.4375,977232.5,858526.25,363704.875,0,0,0,823645.8125,1325969.875,1207128.375,979956.25,695148.625,622582.8125,null,51,"756.55+H2",null,null,1220]
[743.5833998994851,471.3057251,801402.25,586956,445122.0625,566675,586948.9375,386916.9375,711208.4375,547964.5,363691.5313,496808.8438,414746.9063,459605.8438,0,0,0,462164.9688,665443.8125,509909.8125,380633.6875,226875.75,209022.6563,null,51,"741.57+H2",null,null,1223]
[760.5817721132056,470.6220025,336088.5313,341875.5938,156160.0156,318505.9375,417401.9375,114036.4922,366049.875,328296.0938,84479.09375,246153.9375,188192.1094,68106.9375,0,0,0,251674.2031,359239,274076.6875,207465,154622.8906,112067.4141,null,51,"758.56+H2",null,null,1225]
[743.5486826768588,468.6715303,196769.2656,133841.2188,80772.94531,127160.9219,148935.4531,72528.0625,203204.5,121546.375,61844.81641,107060.7891,86311.17969,0,0,0,0,84802.60938,127378.0313,133928.9219,115576.4297,106728.4609,99632.32031,null,51,"745.56-H2",null,null,1229]
[753.530646611875,461.7088352,73896.42969,52793.07813,34535.55469,42262.87109,53473.78125,31218.10742,35345.35156,53254.14844,18036.50195,31177.27734,30586.20313,16201.54297,0,0,0,42128.67578,71727.85938,67725.5625,55923.42578,57479.81641,56266.76953,null,51,"755.54-H2",null,null,1232]
[753.5306678121683,469.0702243,39172.74609,40340.75,34535.55469,54351.37891,65149.24219,31218.10742,51763.85156,57097.92188,20336.76758,31177.27734,30586.20313,16835.08789,0,0,0,42128.67578,71727.85938,67725.5625,55923.42578,57479.81641,56266.76953,null,51,"755.54-H2",null,null,1233]
[112.02730764893073,469.52722,5990.773926,7357.741699,3505.723877,5548.544922,6815.20459,4530.120117,10088.84082,8772.083984,5465.984375,6755.048828,9566.693359,6169.551758,0,0,0,6126.442383,9959.625,7387.944336,10181.90332,7486.63623,8448.870117,null,51,"fragment?",null,null,1236]
[80.5132334776493,2398.43571,2655374.75,2737981.25,2732074,2765228.25,2691417.5,2656424.75,2655114.5,2633297.5,2557145.25,2788502.25,2596684.5,2612571.5,2595412.75,2855878,2601952,2655564.25,2569976,2619601.5,2798044.5,2548516.5,2655179.75,null,52,"fragment?",null,null,1238]
[829.5618982148774,475.7388357,488116.7813,473427.625,268185.0313,1387066.5,392475,361909.125,359318.0938,416527.3125,334304.8125,1381598,304721.5625,423304.6563,0,0,0,1709261.25,1163934.875,1738883.125,1741910.625,1398597.375,1432500.875,null,53,"831.57-H2",null,null,1242]
[809.5930387676422,472.3738878,419394.4375,312071.4688,168190.0625,1419074.375,549802.9375,969534.375,273245.125,365347.2188,166423.4375,1144890.75,249581.5469,319579.75,0,0,0,1432458.375,483008.875,1159693.625,994077.5,708660.6875,560227.1875,null,53,"811.61-H2",null,null,1245]
[837.6232782360503,471.758277,333965.0313,286685.5938,340331.5625,1090394.125,352429,298481.6875,232435.0313,300734.25,248155.5625,857796.75,230715.6719,547301.5,0,0,0,1111148.125,758055.25,724716.4375,502604.5,304679.875,208763.6406,null,53,"835.60+H2",null,null,1248]
[832.5809280621362,475.1344452,221225.1094,158793.3281,113540.3203,661245.375,167268.7813,145317.875,151842.9375,173067.8906,147152.3125,604411.8125,133073.8281,191515.9844,0,0,0,748676.8125,739602.625,797165.3125,773235.625,571779.625,507688.8438,null,53,"830.56+H2",null,null,1251]
[838.6271955678974,470.9718865,166462.7031,148254.1563,151947.3438,501035.6563,170432.5469,155122.0313,117468.8516,163203.3906,124119.0078,438430.25,121680.2578,280955.875,0,0,0,522385.5313,375429.9063,279839.25,266349.7813,156004.9063,113561.5078,null,53,"836.61+H2",null,null,1254]
[811.6083956583714,469.2381677,150777.9063,114192.0234,255952.6563,482632.3125,356649.0938,235191.5938,208050.1563,252513.2969,137543.9688,458325.6563,194141.0938,199046.1406,0,0,0,485119.4688,388389.125,404973.7188,152473.6094,158546.9531,125150.0781,null,53,"809.59+H2",null,null,1255]
[819.5774072630089,467.2955526,37619.92188,17539.0293,13980.83496,204476.9844,23732.5293,8497.648438,29420.23828,28882.18359,8828.552734,153754.75,10745.28906,19789.94141,0,0,0,188412.6563,145681.2344,188332.7656,171488.4375,107883.4766,84425.22656,null,53,"817.56+H2",null,null,1258]
[857.5911643458718,468.6971113,36572.44141,17603.80469,15326.38574,116358.6719,23148.07031,9707.041992,32256.08594,20937.43945,11190.0459,111135.75,17143.49219,13646.00293,0,0,0,131885.2656,66070.28906,99721.86719,93051.03906,60242.0625,79560.71094,null,53,"859.60-H2",null,null,1261]
[859.6073266864604,470.4446682,28288.41797,22107.4668,16453.95898,107385.0859,20003.38281,9533.266602,26715.375,18149.7832,12421.7998,81185.78906,17645.55273,23696.21484,0,0,0,92201.41406,40249.37109,66053.05469,48252.39063,43800.25781,42387.69531,null,53,"857.59+H2",null,null,1264]
[881.5927229553566,473.5553352,31617.58203,35313.60938,14088.32324,40603.50391,32075.53711,16672.875,19227.48633,29641.52539,17220.74609,58357.24609,24315.85938,16909.82617,0,0,0,74911.17969,18961.09766,41195.64063,41713.09375,31115.32617,35289.83203,null,53,"potential bp",null,null,1267]
[791.5800644193566,473.2428894,18834.51563,15292.70801,21991.10156,35010.32813,15652.62207,15763.81445,12449.63672,11705.43652,16214.6543,32133.67188,14289.4873,22820.05469,0,0,0,38812.80469,31369.73047,31319.68359,28776.4707,15047.70605,16528.82422,null,53,"+/-COCH2",null,null,1271]
[132.05356574062014,1163.978426,2823280.5,2282731.75,1696894,2256879.25,2390947,1524463.75,2661278.5,2188671.75,1751736.75,1988053.875,1874326.625,1808026.5,1062.820557,0,0,1757985.75,2018574.875,1978216.625,2271969.25,2094390,2019580.5,null,54,"bp",null,1,1274]
[126.02685894646378,1161.383335,32193.65234,32362.13086,27324.13477,35046.74219,33982.73047,27246.55664,35137.24219,36309.19141,24087.23242,29338.04883,29373.77148,25419.23047,0,0,0,30651.08789,34249.70313,33151.87891,33719.62109,34645.4375,29732.91016,null,54,"fragment?",null,null,1277]
[118.03801248687724,1162.411669,9592.399414,7872.572754,5770.771484,9888.125977,8733.37793,6583.355957,7836.79541,5368.751465,6540.274902,6701.485352,6926.59668,5178.344727,0,0,0,6808.727539,7693.151367,6643.916992,9364.676758,7647.949219,7695.520508,null,54,"methylation (-H2O)",null,null,1279]
[227.09053012075802,1164.201674,7576.77002,4643.275391,3541.316162,4671.905273,7001.705078,2735.66748,5456.841797,4677.151367,2348.51123,5553.96875,5806.538086,3251.105225,0,0,0,3680.754639,5953.727051,4715.949707,5058.61084,4662.141113,4989.317871,null,54,"potential bp",null,null,1280]
[166.0056848919988,2483.971447,2309830.75,2360751.75,2227361.25,2211547.5,1975562.125,2323744.5,2108670.25,2450257.75,2118011.25,2390789.5,2206101.5,2334901.5,2276607.5,2316789,2165501,1912435.625,2364631.25,2132704.75,2348407.5,2230328,2027656.75,null,55,"potential bp",null,null,1283]
[767.5830545723635,480.0905541,80708.42188,78245.39063,80438.36719,127314.9531,61034.68359,84428.51563,51418.21484,62096.80078,96487.09375,166853.0469,64802.26563,375931.2188,0,0,0,204311.3438,123563.7656,65106.5,105252.9609,57288,75275.09375,null,56,"double bond",null,null,1287]
[93.03790105333708,2485.789539,2059105.625,2220344,2035598.75,1972160.75,1903899.75,2188923,2045834.25,1832664.75,1992358.875,2341184.25,2044704.75,2107609,2070795.125,2202882,2082169,2071932.375,2188963.75,1998040.875,2297147.5,2074537.5,2003584.625,null,57,"fragment?",null,null,1290]
[132.0979503621442,912.8689914,124314.4531,132455.5469,140090.2188,144846.7188,68887.08594,112455.7188,84117,81846.32813,151889.5,83682.32813,127998.4141,101020.3281,0,0,0,71336.51563,122448.8438,103874.8828,93997.48438,79124.32813,66348.96094,null,58,"bp|C13 isotope #1",null,null,1293]
[285.0436547046533,905.7843255,22594.16992,16611.41016,12495.33594,19827.43359,16309.19629,12178.57031,21918.74219,17271.07617,15966.28223,16649.43945,16290.10254,17184.95117,0,0,0,16218.91504,15804.15527,16625.89844,15285.53711,12955.60156,12635.15527,null,58,"potential bp",null,null,1296]
[142.04299706690927,904.0276659,16842.54297,16648.44922,16790.08789,17483.6582,16177.15039,15750.3584,16559.56055,16019.61426,17022.51367,17493.39844,16033.08887,17449.73438,0,0,0,16978.70313,17203.33203,18124.51172,18561.7832,18494.05664,19940.8457,null,58,"potential bp",null,null,1299]
[86.09245414569723,912.1509942,17418.69922,14216.93945,15822.2002,18666.13867,7753.345703,13601.25977,7037.773926,8539.851563,19403.08789,9283.719727,13920.08301,14212.87402,0,0,0,9171.267578,12494.00488,11977.83789,9417.554688,8652.803711,7540.287109,null,58,"formic acid|C13 isotope #1",null,null,1300]
[175.50636547666133,910.8366631,7829.393066,4339.070313,5185.318848,7130.597168,5570.965332,4083.996826,5214.833984,5382.536133,4376.57666,4690.164063,3587.765869,6714.394531,0,0,0,4946.266113,4348.435059,4802.110352,3770.699951,5138.11084,5887.165039,null,58,"potential bp",null,null,1303]
[704.5820584268276,507.176092,2270143.75,0,0,1165720.125,360134.9688,0,1528969.375,0,0,412801.0313,0,0,0,0,0,637786.8125,613177.0625,398220.5625,274020.5938,191450.875,129854.8906,null,59,"bp",null,1,1306]
[706.5908304509169,506.0342729,168828.5313,33543.46094,13878.00488,89349.8125,29084.25586,13464.52441,120403.1328,24389.51953,19199.12695,37559.48438,20512.6543,16436.39844,0,0,0,46215.94531,48898.72266,33775.27344,27309.75195,19934.37305,15533.84082,null,59,"hydrogen|C13 isotope #1",null,null,1309]
[691.571768008613,509.8564377,70521.85938,11784.8457,4515.151855,38724.93359,11648.42871,6133.335449,47277.85547,10519.66992,0,20488.20898,7934.713379,0,0,0,0,21083.70313,23763.32813,21665.72852,15446.97461,12409.89063,9610.260742,null,59,"fragment?",null,null,1312]
[191.15876657290352,943.0440013,8197.46875,7555.22998,5422.523438,0,0,0,6674.181152,0,4413.470215,0,6727.465332,5206.767578,0,0,0,0,16055.00586,15022.5293,12950.26855,15960.51563,13885.63867,null,61,"centroid artefact",null,null,1316]
[166.0056857919991,2501.608108,1886977.25,2079252.75,1752267,1991724.75,1898377.75,1909619.5,1792504.875,1921644.5,1935495.125,1979220.625,2007214.625,2183221.5,1922882.625,2135528.5,2006513.625,1912435.625,2122855,1945410.125,2144571.75,2003145.625,1926578.75,null,62,"bp",null,1,1318]
[758.5656777203932,450.7920515,927877.5,720909.0625,570380.6875,831380.8125,843604.6875,553091.5,598458.5,771941.625,518240.1875,952811.4375,526825.75,492919.5313,0,0,0,327464.9375,167520.0625,110582.4531,69147.57031,69504.45313,46069.9375,null,63,"760.58-H2",null,null,1321]
[702.567410771514,453.4887187,698902.8125,355086,118528.2891,609571.5625,151752.8438,96420.99219,121823.2266,358879.6875,80082.38281,606949.75,152828.7344,281347.125,0,0,0,228686.5313,29443.74023,15144.22266,6336.293457,14288.41406,8912.507813,null,63,"fragment?",null,null,1322]
[760.5819668161486,453.6627774,338053.2188,228372.4531,95101.64063,290931.8438,221291.4063,65314.82813,193643.5313,199722.6094,63596.33594,244596.6094,121205.5234,83839.0625,0,0,0,96641.02344,51889.46094,25297.32617,17756.78711,14579.52246,8901.057617,null,63,"758.56+H2",null,null,1325]
[745.5643759320787,452.9220563,107803.4063,63924.63281,12788.66602,83817.48438,59817.46875,10991.81152,60920.54688,61244.39063,5308.475586,52905.98828,27598,0,0,0,0,26406.92773,16579.6543,7200.069336,5686.639648,4396.268555,2615.869629,null,63,"fragment?",null,null,1329]
[716.5831940349592,455.5504008,71865.91406,36455.91406,16406.77344,59891.32031,17991.13086,16079.84668,16857.80469,36508.54688,12589.23926,62940.15625,18901.23242,43913.96094,0,0,0,26934.73633,3518.648682,0,0,0,1391.373169,null,63,"fragment?",null,null,1331]
[754.5342723830336,450.3904436,31939.81836,22261.17773,13850.4502,24482.98242,26973.82422,9694.99707,13367.49219,23457.49219,14463.45996,10511.70508,11642.27051,5410.294434,0,0,0,10240.63672,7391.068848,3229.782227,2977.858887,4026.501953,3538.9729,null,63,"fragment?",null,null,1334]
[166.00568779199972,2532.694278,1661081.75,1735286.5,1683738.125,1833225.25,1409716.25,1707870.875,1701092.25,1498824.375,1581003.625,1731312,1797082,1961219.125,1682664.875,1832153.125,1637538.25,1776453,1737346.75,1533111.25,1862935.125,1731110.375,1716648.75,null,65,"bp",null,1,1338]
[166.49822404396653,2154.022403,4806.232422,6281.924316,7162.199707,6201.188965,4391.571289,6236.913086,6765.169434,5862.994141,5825.736816,4680.484863,7614.944824,4614.031738,4978.480957,6139.755859,7914.76416,5863.995605,6380.408691,6941.143555,7446.237305,4700.86377,5494.644531,null,66,"potential bp",null,null,1341]
[172.0137729502773,907.5485962,1846992.25,808928.625,570660.1875,1400140.375,987546.1875,612791.5,1382563.5,958550.0625,738756.3125,841701.0625,750537,1249999.375,644.2462769,817.3126831,0,766763.625,838917.4375,761189.1875,760540.875,717593.75,620750.25,null,67,"bp",null,1,1342]
[249.9910482405108,902.4220005,254064.2344,107651.9141,48298.875,196802.0156,105518.3516,42767.33984,195455.4375,104808.1406,82069.69531,116911.125,87225.10156,163161.7813,0,0,0,113597.2734,119228.8672,91996.03906,65269.47266,49455.05078,42115.57422,null,67,"potential bp",null,null,1344]
[147.0895166233716,916.1523116,118030.0469,35853.15625,14771.73828,54091.44141,87104.23438,11132.22949,112545.3203,72570.33594,21679.10156,42289.86328,40776.94922,31131.14258,0,1121.508789,0,34730.10938,45569.75,57366.30469,62773.73828,55680.16406,52124.91016,null,67,"fragment?",null,null,1347]
[173.0169616235708,906.8333266,45952.46094,19168.05469,13613.0791,37924.66016,21372.69727,14877.87988,34824.60938,22593.27539,17045.30469,22082.50391,17958.3418,29894.3457,0,0,0,18617.41992,19097.56836,18421.80664,17206.07813,13558.1416,13207.75,null,67,"bp|C13 isotope #1",null,null,1351]
[271.97287328054085,905.3070001,28284.59961,11629.42383,6683.552734,22233.43945,11572.90234,7535.484375,23657.82031,13740.35449,10933.12598,14037.93652,11164.28027,19244.20703,0,0,0,11681.84863,13419.47754,8536.02832,9771.170898,5926.059082,5723.498047,null,67,"potential bp",null,null,1354]
[174.01776999042767,908.0509983,15923.92188,6961.015625,4394.730469,13247.03418,7981.473145,5022.729004,11803.27246,9108.540039,6273.396484,7085.895508,5973.071777,7434.146484,0,0,0,6464.5625,7214.415039,6318.831055,6867.150879,4918.465332,6847.458984,null,67,"bp|O18 isotope #1",null,null,1357]
[280.0224601235298,898.8913405,13236.7207,8998.017578,4727.958496,11475.53613,9353.507813,3821.219971,13094.66895,9127.516602,7213.265625,10173.14648,9025.383789,10286.24805,0,0,0,9028.135742,10490.93652,8703.353516,11443.93262,7759.003418,10051.73535,null,67,"potential bp",null,null,1360]
[213.0401323703594,906.9529961,11678.04785,4034.3479,2479.282959,6922.913086,5207.994629,2392.019531,8989.525391,5724.870117,4549.094238,3044.11792,3415.29541,6223.719727,0,0,0,3315.424072,4175.125,3556.154053,6052.438965,5794.144043,4507.796387,null,67,"2M+ACN+H",null,null,1363]
[118.00890417138916,913.6713325,10565.80664,4796.57373,3751.68457,6648.050293,7297.793945,2136.074951,9146.514648,6199.578613,2880.047119,5517.000977,5339.844238,4780.574219,0,0,0,4879.475098,4737.938477,6258.459473,6096.214355,5482.311523,5254.312012,null,67,"fragment?",null,null,1364]
[250.99024506301862,902.482666,8556.643555,4118.535645,1375.685059,6109.743652,3828.373779,1794.082031,5175.832031,3300.066895,3792.522705,3943.939209,2612.030029,5167.993652,0,0,0,3342.710938,3382.141113,4204.342285,2377.659424,2322.617676,1820.239258,null,67,"potential bp|N15 isotope #1",null,null,1367]
[538.0242671796498,906.3165858,7462.819336,2277.557129,1069.365356,4315.535645,4146.811523,1410.524414,6557.056641,3460.559814,2123.941406,2652.077148,2041.494019,3339.983887,0,0,0,1951.00708,2934.210938,1757.897705,1999.477661,0,2382.219482,null,67,"potential bp",null,null,1370]
[89.96935151211055,1346.861915,1592018.5,1591972,1388351.75,1577578,1786096.25,1294284,1785884.25,1805113.5,1514621.75,1680390.875,1680916.875,1752335.25,740857,780118,759413.1875,1666490.625,1659630.75,1695897.5,1809515.125,1831961.125,1790399.875,null,68,"bp",null,1,1373]
[225.9442532227261,1353.096668,1027918.813,986268.25,826676.375,1027686.625,1196499.25,719157.1875,1203055.25,1224694.25,955931.875,1166956.75,1099111.125,1076625.75,429786.9063,446824.375,413182.4688,1149955.25,1064828.75,1108717.5,1184018.75,1182214.5,1131039.875,null,68,"potential bp",null,null,1376]
[130.9959988253866,1345.595244,523365.5,522088,439170.8438,543826.5,587432.875,410692.1875,597674.5,609538.9375,505469.9063,560094.1875,567167.375,607864.1875,202576.25,216877.0469,205758.8906,581960.4375,572404.125,604816.8125,636916.25,618413.5,583872.6875,null,68,"2M+ACN+H",null,null,1379]
[361.9190169080812,1352.138573,297268.7813,298708.0938,241162.4375,297507.7813,349209.0313,202924.7969,363136.0313,367644.6875,275771.125,340942.2188,315023.1563,374074.0938,82453.92188,86295.46094,78777.83594,329426.7188,316546.5313,330776.5,365854.4688,368318.3438,355148.4688,null,68,"potential bp",null,null,1383]
[429.90650384998446,1351.166196,200944.4844,194814.9219,157615.0625,191632.6563,242614.5781,120544.9219,250410.8594,258787.9688,189560.7969,233360.1563,217561.5313,245805.6406,44821.33594,41894.63281,39442.09766,225684.3594,216815.9688,228122.8594,242866.5625,255847.7656,236759.1094,null,68,"potential bp",null,null,1385]
[497.8937886215627,1352.130487,149486.6719,136198.5156,97765.22656,131070.8672,170444.9063,77965.4375,177546.6719,176026.6875,124944.3281,158703.7969,156963.1875,171273.3594,22230.93164,23548.94336,21131.69336,167932.9063,161509.7188,163968.3125,146514.9688,181779.2344,166607.5625,null,68,"potential bp",null,null,1386]
[633.8687501707923,1351.89953,61909.25,56943.5,43856.91016,58791.03906,81772.64844,30746.67383,83189.36719,84226.07031,61064.71484,79255.14844,70668.16406,80286.35156,7346.339355,7505.521484,7853.870117,77169.17188,70607.42969,73313.3125,80303.9375,88007.98438,79796.79688,null,68,"potential bp",null,null,1389]
[198.98333111237613,1343.52142,25090.64453,23007.48633,18319.07031,22234.71289,31670.29883,15518.84082,32597.43359,30022.11719,24316.26563,29425.8125,28746.08984,32000.20313,4627.954102,4943.352539,4355.170898,28409.30078,27467.67188,29817.49219,32152.77539,38502.75391,29706.04883,null,68,"potential bp",null,null,1392]
[294.9349880686056,1352.610485,12891.19531,13386.4502,11428.60742,11843.4082,14689.0625,9128.664063,16262.04883,15611.14063,12317.39844,14444.00684,14553.9541,14876.80078,4368.716797,4187.677246,4276.812988,14363.92578,14467.2041,16131.3418,13964.03027,17208.46875,13986.99023,null,68,"potential bp|C13 isotope #1",null,null,1396]
[90.97257725931975,1347.149036,15195.43945,14641.4707,12123.73438,16381.12891,14948.60645,10653.79492,14458.81055,14721.95605,12725.51855,14249.69434,15936.67871,16940.28516,5953.445801,6420.288086,6376.033691,14357.99121,15506.24023,15390.19141,16550.17773,16764.80078,15835.81934,null,68,"bp|C13 isotope #1",null,null,1398]
[260.9538359699451,1349.640945,6691.006348,7176.947754,6646.526367,6457.833008,7082.645996,6239.103516,8394.822266,8045.058105,7603.042969,6034.500488,6646.772461,7480.016113,2948.773926,4114.529297,3010.071533,7431.211914,7943.722656,7690.607422,7658.123535,8652.686523,6017.522461,null,68,"potential bp",null,null,1402]
[973.8045610922085,1344.177775,4604.958984,4010.874756,2826.340576,4272.271973,6496.340332,2193.791504,7651.106934,5902.897949,4097.334473,5692.779785,4922.677734,4614.952637,0,0,0,5385.452637,5756.132813,6550.851563,5113.663574,5829.216797,5951.311035,null,68,"potential bp",null,null,1405]
[231.90052695838173,1353.281101,3701.44043,3270.365723,2085.157715,3457.503174,4593.212402,2111.788818,5087.524414,4782.904785,3561.831055,3418.898193,4776.606445,3536.655029,0,0,0,3467.08252,4565.610352,5103.048828,3876.720703,3326.55127,1744.88562,null,68,"potential bp",null,null,1408]
[80.51326538766509,2689.83667,1565090.875,1643154.25,1598523.375,1547204.625,1563231.25,1525578.125,1552655,1585647.25,1539719.875,1701592.75,1534012.125,1551896.5,1603835.75,1802768.5,1593681.125,1572687.875,1557983,1524772.375,1705573.875,1609362.375,1624902,null,69,"bp",null,1,1409]
[785.5935305335188,487.5006826,812658.25,566896.8125,580354.6875,865470.4375,576785.9375,614724.4375,476660.7188,522963.5313,685690.1875,786014.3125,415933.5,1422626.875,1663.828857,0,0,571489.875,371470.4063,308842.3438,254054.7188,190783.5625,134756.7031,null,70,"oxidation>H2O elimination",null,null,1411]
[758.5659272240706,487.0125037,248592.3281,210983.0313,171941.2344,274132.8438,177395.3281,176546.8125,174097.5625,188919.0156,161753.2344,534143,136729.1563,209700.5,0,0,0,507536.4688,220651.1563,193983.1406,205753.5313,177342.4531,113288.9063,null,70,"760.58-H2",null,null,1414]
[72.52448146430649,2206.849075,1676026.875,1683595.625,1611957.625,1495640,1593298.625,1582874.875,1557821.375,1566951.125,1709401.875,1639043,1698929.25,1588584.25,1467999,1724841.75,1412734.25,1487046.125,1787103,1631565.875,1717402.875,1471449.875,1358863.5,null,71,"bp",null,1,1418]
[108.51433302755103,2211.720959,70318.19531,73488.48438,73140.08594,62306.91797,72295.15625,65356.17188,63673.85938,78106.89063,63362.80469,61430.26563,72005.08594,60827.34766,74713.80469,109150.6016,107157.9609,88107.97656,67065.42188,62863.51563,87790.69531,94710.04688,83817.21094,null,71,"potential bp",null,null,1421]
[115.00766866376593,2204.052874,10234.08301,12078.12109,12119.82031,15634.9502,11019.36035,10529.48926,9185.761719,8733.660156,12433.60547,8416.52832,12948.04785,12542.9668,10708.54102,14829.68359,14064.07422,11731.62402,11862.31738,11911.57227,10877.90234,13582.7373,11583.5752,null,71,"potential bp",null,null,1424]
[158.01681953369788,2363.316662,147615.5938,174215.625,114632.9141,147826.8438,145571.5625,172945.625,141289.2188,145157.4844,133237.4219,153246.4219,140658.2813,170122.0469,157030.2813,168011.5469,142737.0313,146712.9219,162778.6094,183156.9531,162970.5938,160368.5313,145202.3906,null,73,"potential bp",null,null,1427]
[113.55110407660521,85.76081013,153404.9531,168329.6563,153875.2656,165405.5313,153693.0625,151962.0625,157616.3125,154242.2656,152079.125,156907.9375,152780.8125,155844.6875,146693.8125,166936.375,172278.4375,171852.8438,152232.1719,153721.8438,168537.7656,171299.3125,148327.8594,null,74,"fragment?",null,null,1430]
[188.59958422814213,84.65042914,120003.6016,120365.8516,86520.16406,98623.35938,106962.8672,99011.00781,101185.2266,100985.8594,89349.71094,152229.2656,96675.09375,107072,111475.0781,159790.6563,126778.1563,105153.3828,103836.6719,87179.64844,143664.4844,109748.8984,123324.9219,null,74,"potential bp",null,null,1431]
[170.02712789192012,89.66663797,44249.30469,27584.94141,30593.11719,36245.3125,33427.50781,29644.51172,28172.8125,45192.87891,42634.08984,27062.43164,21570.62891,47124.09375,32847.58203,34860.96484,33350.35547,36919.4375,29575.07617,29545.59375,34687.87891,41285.53125,30781.23828,null,74,"potential bp",null,null,1434]
[220.0095181487799,86.56654394,24466.46289,27470.91211,26292.21484,26571.50391,31124.85156,28492.81055,29248.04297,23406.55469,27927.1582,24091.39453,28533.61914,26391.42773,25468.96094,27853.31055,26125.8125,32402.06055,24158.91602,26456.82227,26631.74023,27279.86523,25742.73633,null,74,"potential bp",null,null,1437]
[122.033044991059,76.89689037,19349.41992,19078.11914,18894.14258,27722.16016,23088.21289,23501.97656,19623.70313,22551.23633,23040.61133,26068.10547,21168.70117,25012.53125,23892.91211,24325.27539,18165.42969,23317.5293,24682.24805,24229.71094,12508.98633,25439.22656,22402.53711,null,74,"potential bp",null,null,1440]
[182.07328272855167,85.02024805,18286.70898,16248.44336,17652.04688,15922.5,16874.91797,16211.00391,15334.66992,16854.91016,15183.30664,15154.66016,18436.31641,15113.37598,15350.51563,17329.89453,15307.43457,13260.51953,17777.25195,15789.08105,16618.55273,18280.76953,15612.18262,"CONTAMINANTDB_0061",74,"potential bp",null,null,1443]
[248.0044390872408,85.90831393,7036.975098,7667.008301,6379.357422,6802.891602,6124.535645,6198.093262,6420.405273,8025.506348,7539.296875,8460.892578,6999.723633,6289.505371,7348.68457,6735.873535,8277.654297,8171.969238,7920.07959,7070.459473,8630.852539,10019.3916,7129.20459,null,74,"potential bp",null,null,1447]
[771.6135934770762,390.3739409,1750553.375,653807.0625,390905.1875,455906.3438,663289.625,536023.9375,740094.625,526935,329843.75,295164.3125,361447.4063,258796.6094,0,0,0,98050.08594,99017.38281,43064.98828,17044.92773,14269.92676,0,null,75,"bp",null,1,1448]
[772.6172216627245,390.7240008,821771.75,300718.9063,165452.0625,199495.3438,288155.375,249271.4531,336774.5625,245437.4219,189531.2344,127260.7734,184703.2188,178565.3281,0,0,0,41446.87891,44796.28125,21979.05859,8281.967773,0,5414.83252,null,75,"bp|C13 isotope #1",null,null,1452]
[831.5766288127162,387.1530524,657171.75,534587.1875,307669.1563,177726.2813,509531.2188,468634.9688,430179.25,463305.5313,372524.3438,151934.2969,353028.9688,189113.8281,0,0,0,54092.98047,111445.6016,131872.6406,71923.49219,76411.29688,53730.82813,null,75,"833.59-H2",null,null,1453]
[832.5805775499781,389.8729401,347256.3125,249068.9375,195593.4219,124891.75,252234.3125,247335.7031,206325.4219,227136.7031,171014.9063,110996.8203,167113.1406,147147.9688,0,0,0,37906.33594,55427.60547,56091.66016,37282.51953,34646.92578,31168.56445,null,75,"833.59-H2|C13 isotope #1",null,null,1456]
[101.52808977674992,2351.673816,1627297,1625171.5,1417663.75,1518260.625,1439369.625,1550946.875,1559896.625,1461506.25,1527416.875,1515507.125,1735350.375,1446668.375,1550748.625,1558173.125,1539313.125,1502388.625,1601637.125,1522971.875,1647394.375,1457768.75,1526210,null,76,"bp",null,1,1460]
[140.95148598385472,12.64885474,500205.625,509718.2813,534071.0625,499094.4375,544908.5,489618.3438,495604.4688,476762.4063,495581.6875,540290.0625,524918.1875,525119.875,597384.9375,534698,515004.9688,563868.5,494856.6563,530913.6875,603081.0625,546593.625,512076.9375,null,77,"fragment?|S34 isotope #1",null,null,1463]
[110.01296194917862,5.095778125,311809,329819.8125,313067.6563,335693.7188,318325.1563,306877.7188,316777.125,312648.6875,316342.125,307611.1563,325332,314202.5938,338805.1563,319162.0313,331080.5625,317942.4375,316212.9063,330397.9375,319669.25,318732.7188,295721.375,null,77,"fragment?",null,null,1465]
[183.97828213268855,4.879614296,127791.8125,127024.3359,127207.5,133196.2813,132217.4063,134188.5781,123969.2734,119547.9141,114983.5938,147287.7188,140080.75,140378.7031,148101.1875,146702.7031,124509.2422,142447.0781,130415.6406,123906.5391,149167.2188,139536.7031,124936.4531,null,77,"potential bp",null,null,1469]
[97.5048312712183,14.40014463,108781.7891,101239.1328,101938.2656,106966.5156,106254.1953,111077.1094,112625.7266,109452.4688,107980.1484,106283.5078,116499.0703,109014.0547,109513.8438,109086.8203,109721.9844,117143.0547,102705.7109,109408.5391,113543.3281,98205.82031,99967.02344,null,77,"fragment?",null,null,1472]
[153.982945054999,16.52814671,90743.3125,87030.92188,88993.04688,87698.82031,83853.78906,79620.64844,73685.32813,84822.36719,80502.10156,74296.03125,80420.33594,87186.5,80542.27344,87124.53125,82489.21094,74509.47656,78367.50781,84845.60156,90595.78906,81760.34375,86654.41406,null,77,"carbon monoxide",null,null,1475]
[115.51691203796267,7.21449953,71264.35938,69442.35938,74351.96875,76905.65625,84254.24219,75703.45313,72643.09375,74550.71875,70020.52344,81300.64844,70176.89844,76446.99219,81712.96875,71452.78125,64688.99609,68856.20313,67173.61719,70487.69531,81239.89844,72256.375,72832.34375,null,77,"fragment?",null,null,1476]
[198.98083221206414,2.61975428,53166.59766,54900.65625,54949.42969,59746.09766,55160.53906,51823.49609,62877.86719,63829.72656,66637.71875,68851.76563,58833.19531,56544.38672,55741.45313,73049.55469,75752.05469,56017.10938,52793.99609,69741.34375,73294.17969,66163.00781,81305.39844,null,77,"potential bp",null,null,1478]
[89.49969430159959,5.823959033,59589.87109,59224.86328,56188.00391,61848.19922,49564.77734,50537.1875,61501.78125,51356.34375,56009.40625,52668.1875,56963.55469,57035.01953,57051.67578,58651.32031,72377.08594,57221.07031,54914.03906,53381.90234,60085.03906,54577.94141,60027.19531,null,77,"fragment?",null,null,1482]
[212.01096511070443,11.10470525,47251.5625,55409.77734,52024.6875,45250.51953,44528.78125,45554.75781,53455.00781,42398.73047,50550.06641,50039.66016,51072.81641,46016.67578,46462.60938,52136.72656,43142.46484,49005.76172,45941.57422,46142.25,54510.75,48246.35156,49340.82422,null,77,"potential bp",null,null,1485]
[185.9736350340059,4.44126623,39782.95313,41949.38672,44117.375,47222.52734,38653.42188,37594,42584.13281,34419.02734,38701.50781,41253.78125,43463.94922,38328.75781,45499.00391,48792.59375,40189.17578,43793.16016,44121.21875,44010.55078,40074.10938,39639.60938,38365.32422,null,77,"potential bp|N15 isotope #2",null,null,1488]
[180.9809722875238,4.149605706,29316.10352,29230.20898,30356.09375,32238.07617,27960.2207,33736.46875,27626.75,25046.46875,28428.30078,28315.375,32657.10938,30503.54102,33081.39063,26526.26172,28688.03125,31169.73242,29465.09375,33259.45313,30483.42773,33512.96094,31220.41406,null,77,"halogen (F) exchange (hydroxy)|N15 isotope #1",null,null,1491]
[138.95602348599127,14.17808046,22541.17383,25214.80469,23142.75977,23043.31836,22632.09375,21269.16992,20440.17383,21361.20703,22055.14648,21950.81445,20239.04492,24774.49609,26704.97461,24944.92383,22250.19336,19459.25586,23274.20508,25933.11133,23976.16602,22557.13477,24150.58398,null,77,"fragment?",null,null,1494]
[76.9914787607271,16.14958433,17271.63086,17358.81641,11064.89551,16835.89453,14056.24707,19067.76758,16425.24609,16962.86133,15583.61426,15809.58594,18327.5293,16310.01465,14225.45313,21391.46094,19745.52539,17427.75195,13438.0127,16855.88672,17256.49414,18560.57813,17275.97656,null,77,"fragment?",null,null,1497]
[286.88153697573705,10.81482088,14264.3291,14973.93555,15616.31348,14873.05078,20666.57031,14597.41797,16025.09473,14965.27832,13391.70605,18151.57031,15255.83594,17936.21484,17096.77734,17483.06055,14672.51465,15763.3877,15093.25,15859.88867,16757.9707,15641.95801,16528.23047,null,77,"potential bp",null,null,1498]
[99.50282911007429,9.404452006,14402.88086,13420.27832,11657.01367,11420.89258,12615.45117,12343.61914,12370.36816,15422.70703,10532.78027,8405.004883,11417.41699,13004.94727,11837.93848,10348.25293,14602.41699,11526.0498,10188.78516,14073.71582,12922.97949,14630.54492,12008.27637,null,77,"fragment?|N15 isotope #1",null,null,1502]
[120.95893972973006,13.22435055,8777.925781,9643.579102,10909.44043,9310.259766,8724.407227,10135.37402,9142.3125,9555.198242,9429.93457,8153.914063,8965.805664,9253.705078,8569.470703,13226.85547,14182.38379,8769.269531,9058.072266,9593.514648,12738.20508,11408.09766,13240.97754,null,77,"fragment?",null,null,1504]
[175.96467749300453,3.640835217,11764.08398,7826.416504,9359.881836,10326.87891,8000.958008,9112.199219,8487.68457,8374.889648,10935.01758,9078.526367,8998.155273,9148.577148,12184.13184,10933.54004,11566.9834,6949.806641,7935.089355,9702.043945,9893.068359,10897.30957,9338.743164,null,77,"fragment?",null,null,1507]
[137.47284530654508,7.884071509,5432.592285,7576.174316,9772.456055,6792.421387,8541.180664,7521.032715,8089.222168,6846.791016,6064.818848,6743.946777,6612.231445,8221.646484,8034.069336,6294.11377,6146.42041,7027.224121,8123.354004,7038.833984,9951.952148,7594.208496,6097.069824,null,77,"fragment?",null,null,1510]
[702.5672180701698,370.2854462,758291.8125,809514.25,1038102.688,1235999.625,1257837.5,808182.625,1533022.25,1049011.25,734661.9375,1485041.375,828597.9375,1172242,0,0,0,1687661,977735.875,1067682.375,1333260.25,1080646.875,821536.9375,null,78,"bp",null,1,1514]
[703.5707230198869,368.7797801,297398.8438,316495.0313,425322.9688,493966.5313,471208.6875,302789.0625,659382.6875,448042.5938,286419.875,603190.25,367718.2188,490666.7813,0,0,0,712945.0625,416661.375,432381.2813,554181.75,455649.4063,166746.4063,null,78,"bp|C13 isotope #1",null,null,1515]
[700.5517989119738,368.3676673,37589.71875,38709.13281,59326.70313,47878.03125,41839.24219,35353.04688,76058.03906,43807.45313,35848.74609,72943.04688,39394.20703,68322.03906,0,0,0,69721.22656,57971.48047,53930.15234,70725.19531,64140.35156,52373.22266,null,78,"double bond",null,null,1517]
[660.5205490438746,439.6233681,431957.7188,696485,1213175.875,650110.9375,979926.5,1294609.625,636204.375,832962.8125,1096499.5,655533.75,839006.875,1683475.75,1919.157715,0,0,533037.125,1066139.25,751699.5625,495466.5313,368955.9375,334912.0938,null,79,"bp",null,1,1520]
[674.535750571655,439.4300012,47325.66406,76635.1875,166475.1719,58825.60156,103504.7813,151244.7656,60961.35156,90866.875,133744.125,52936.62891,82380.75,230616.9219,0,0,0,46688.5625,96567.16406,72592.39063,38647.70313,31503.28711,30698.79297,null,79,"methylation (-H2O)",null,null,1523]
[675.5391937507937,439.2595554,22865.60742,28290.5332,60402.39844,25453.0625,43320,64831.25391,24268.67383,35265.38281,47164.67969,23719.26953,33588.32422,89759.27344,0,0,0,22505.32031,37216.00391,27385.31836,15967.63477,13306.42969,11181.60254,null,79,"methylation (-H2O)|C13 isotope #1",null,null,1527]
[647.5082374076889,439.765725,9663.900391,14698.65039,20625.41797,15570.32422,19348.3457,22906.83008,15319.47754,16159.66602,24821.86914,17314.91406,17141.15625,33075.75,0,0,0,11822.75684,21922.5918,21563.81641,11200.00293,9683.452148,8696.310547,null,79,"methylation (-H2O)|C13 isotope #1",null,null,1530]
[682.5020597283797,439.8308824,0,8823.743164,24906.45703,8670.757813,21660.85352,20760.45508,12777.20117,16259.8125,23630.19141,11782.88672,19403.69141,23364.33789,0,0,0,10567.36719,21158.07617,27242.13086,20381.17383,17820.0957,15323.0127,null,79,"2M+Na",null,null,1532]
[498.17918832439335,1421.907227,1495701.375,1285675.5,941020.0625,1211663.75,1631780.25,750827.5625,1579186.625,1596216.75,1088467.75,1272452.25,1268341.25,1256581.25,0,0,0,1337550.875,1327544.375,1447521.125,1595614.375,1624333.125,1511501.875,null,80,"bp",null,1,1536]
[1062.2990708312961,1416.037774,45094.33984,58965.10938,56192.54688,57354.84766,49331.05859,53337.11328,66143.74219,65613.90625,53380.12891,69934.01563,72862.08594,46159.77734,0,0,0,52937.76563,53454.83984,56207.78125,61702.10156,58224.79688,55902.98438,null,80,"potential bp",null,null,1539]
[487.18173246999055,1419.658346,30024.35938,29694.95313,21154.64453,32134.90039,25221.95703,15612.37891,32739.90039,27290.75391,22576.05859,25490.46484,26749.87109,26508.91406,0,0,0,23313.13477,29100.91797,36263.71094,40486.76172,41328.30469,33245.57422,null,80,"fragment?",null,null,1540]
[996.356194891421,1418.892775,25831.28516,28818.52734,21559.81445,30078.74609,26172.56055,22479.60742,27626.76953,28637.53125,21971.35547,20296.03516,24470.11328,20674.37695,0,0,0,25851.71484,22382.78711,25493.55664,30636.74805,31737.83789,30642.5,null,80,"2-mer",null,null,1543]
[179.5511096617265,1418.879456,15383.59473,16320.4873,16911.04102,14349.37402,15656.07324,11261.49023,13926.25977,15806.68164,20180.55664,16160.5332,17908.63867,22252.46289,0,0,0,16540.66992,17051.95508,17581.73242,21562.57422,20471.19531,17436.86328,null,80,"fragment?",null,null,1545]
[100.08902768307198,48.60504795,44990.45313,44541.48438,44230.66406,45256.79688,43436.59375,46616.82422,48397.52344,47463.86719,43958.44922,43424.23438,43105.06641,49586.80859,45037.64063,51947.26953,49292.26172,44613.42969,45388.17969,44364.04688,50465.29297,42958.78516,49653.85547,null,81,"potential bp",null,null,1549]
[238.15460825486815,58.66948082,412903.2188,385668.125,291221.8438,371449.9375,360970.5,335676.3125,341005.0938,359718.9063,366019.8125,485436.4688,344033.375,366767.5,398855.6875,521475.7188,425806.5313,366090.1875,382721.875,309483.375,513137.7813,377284.6875,427067.8125,null,82,"236.14+H2",null,null,1552]
[89.51861459167888,53.81500462,367648.8438,351667.4375,353084,359744.5,353889.5625,372592.0938,349819.375,361332.125,358822.6875,355085.6875,355983.375,375878.0313,376996.1875,389752.4688,370778.4688,354717.1875,357869,359179.9063,381846.5313,378125.8438,372443.5313,null,82,"potential bp",null,null,1556]
[72.52453391432965,51.24774797,289537.9375,290189.2188,264852.9688,276047.75,257227.5781,275864.875,275041.5313,275941.5,278533.5,275729.4063,287842.2188,282589.3438,282942.4375,317869.0625,296768.375,273556.9688,291859.2813,287683,314163.5313,300329.1875,292681.0313,null,82,"fragment?",null,null,1558]
[170.98446306382866,45.44357636,115612.875,115715.8281,115127.3672,110661.4609,104857.8281,125656.375,109002.3281,115138.1563,117856.4922,119180.8828,112537.1484,112090.4453,113081.9297,124945.5859,109872.1563,129290.3906,117180.4844,117433.0859,134129.1719,119778.8359,100292.0391,null,82,"potential bp",null,null,1561]
[251.95498278593263,57.72000958,114760.8281,103044.5703,105422.7813,106713.2344,101359.875,105704.2969,101511.875,101549.1484,117780.4609,124234.9453,110028.5703,113343.1719,113642.2734,105253.7734,112172.375,107655.4219,106235.1016,104165.6875,124291.2734,112574.6719,99661.13281,null,82,"potential bp",null,null,1562]
[168.08627042443774,60.5235147,75783.36719,66296.03125,53208.09375,66111.65625,72839.94531,57304.36719,62965.17578,61093.80859,62340.79688,91055.65625,57667.41797,66414.34375,76640.92969,96988.67188,71803.52344,69005.96094,64068.66406,51749.78516,98880.74219,58751.35156,70028.66406,null,82,"potential bp",null,null,1565]
[83.95239004014726,54.56956691,58806.58594,53063.69531,56416.05078,60779.32422,50295.07813,55033.125,58688.55078,54610.04297,56398.51953,51645.34375,56332.5625,58326.3125,57014.99219,64239.83203,59792.30859,51598.95313,57052.63672,56812.51953,61349.38281,57248.14063,60576.90625,null,82,"potential bp",null,null,1569]
[119.01637460619582,45.29854756,48445.08594,53152.29297,55458.24219,48582.46484,54716.57422,52054.19922,58214.625,58501.82813,61799.53516,62550.32031,55733.00781,50723.96484,51247.48047,60826.64844,60758.22266,55446.26563,55535.72656,53473.6875,59862.91797,60268.53906,49708.95313,null,82,"potential bp",null,null,1571]
[101.02284609799887,55.24129018,39544.46484,38949.85156,39028.32422,42277.57422,36774.41016,38476.07813,38969.4375,38418.28125,49182.57813,38407.42969,39723.93359,45635.75,39551.34375,43953.20703,42135.74219,36217.48828,41726.08984,38129.19531,42794.25391,39326.99219,36923.82813,null,82,"potential bp",null,null,1574]
[73.02492988617794,57.77637137,31956.83008,33999.99609,26420.7793,28874.06445,29461.68555,28175.64648,30172.93164,31139.32031,28285.69336,37935.09375,30851.38281,29999.22656,30560.69141,30050.80664,35421.48438,32959.45703,29632.01563,29536.39258,36280.17969,29155.70117,28991.14453,null,82,"fragment?",null,null,1578]
[160.0974663609055,59.67781921,25049.3125,21869.36719,18092.4668,24327.6543,22034.43164,19886.5293,20715.71484,20248.7832,23140.88086,30175.67773,21775.73242,22197.26758,27288.23242,33490.14063,24747.36914,22096.92383,21425.86523,20048.73047,30420.16992,21945.8418,21205.00195,null,82,"potential bp",null,null,1581]
[151.02882251548357,59.18845676,33328.76172,26630.11523,29706.35352,30607.7793,28246.25195,28898.70898,27930.05664,25501.11914,30795.20117,30006.79102,29001.67188,30283.11328,31622.68945,29975.87109,31470.72852,30339.50781,27848.23047,27917.97266,31189.74414,31371.3125,27858.4043,null,82,"potential bp",null,null,1582]
[82.5097314762835,58.74722889,24686.9707,23103.33594,25874.32617,23874.43555,25962.93164,26414.8125,24458.83203,21172.92383,25064.00391,26220.74805,24257.70117,25147.87891,22133.59961,31196.28125,25605.82227,30235.8125,29409.35742,26222.9707,26562.95313,27127.3457,30982.52148,null,82,"bp|S34 isotope #1",null,null,1584]
[90.02025967930318,52.48125685,20259.07617,23003.58594,21760.87305,22827.58398,21654.2793,20399.39648,21680.71094,23005.06445,22951.80664,20372.11328,19099.42188,21995.78125,20832.58398,22178.72266,22580.6582,21392.34766,22624.93359,25547.45313,21178.64844,23414.01367,20393.63477,null,82,"potential bp",null,null,1587]
[201.9724476623969,46.63021478,17212.23633,15617.67188,16493.17188,16225.39551,16165.4834,16708.12109,15157.41992,16389.93359,15005.95313,16115.53711,16209.43066,14158.40234,14760.01367,17137.57617,15886.16211,16260.7373,14524.85742,16906.53711,17877.88281,15418.85938,15172.90234,null,82,"potential bp",null,null,1590]
[106.04178216722708,52.7370571,6795.035645,7683.026367,7082.526855,7500.644043,8323.523438,6534.342773,5645.72998,5763.132813,6973.168457,6747.999023,7330.499023,7562.944824,8165.727539,8861.498047,7402.722168,6934.741699,7773.560059,6589.768066,7445.486328,6080.808105,8830.145508,null,82,"potential bp",null,null,1594]
[237.0377093007939,1088.385559,49544.61328,133759.875,167360.7344,49321.78125,129463.2813,173359.25,37376.14844,124035.7188,152028.625,70323.8125,110967.1719,98052.5625,0,0,0,54185.13281,67883.52344,68036.59375,66780.40625,82309.00781,67319.60156,null,84,"2M+Na",null,null,1597]
[167.52789495715348,1085.659993,12282.17969,43650.19531,65648.35938,12634.59375,38582.51563,83144.5625,10881.16504,29549.75,63479.96484,20732.21875,35899.11719,34330.35547,0,0,0,18858.74219,24549.11133,20098.12305,22469.39648,21333.62695,22579.38086,null,84,"fragment?",null,null,1600]
[175.51411327863818,1086.151103,4654.022949,9290.592773,21980.20117,4836.831543,13656.12598,28339.48828,4607.746094,10301.53125,24317.03125,6117.733887,13648.94824,10387.38477,0,0,0,7773.646973,4392.033203,6698.079102,6725.55957,5560.788574,7529.905762,null,84,"fragment?",null,null,1603]
[159.5390415681229,1085.10688,0,10456.11523,16777.83789,4038.988037,8594.193359,16875.57617,0,7544.239258,13433.83691,7495.733398,6609.454102,10477.72461,0,0,0,5223.779297,5871.737793,4951.158691,4637.007324,5669.0625,5633.812988,null,84,"fragment?",null,null,1606]
[452.0936089530223,1088.962004,0,10429.88672,14884.3291,0,11384.17969,15203.19434,0,12052.48828,11416.69824,5179.380371,6800.902344,6982.864258,0,0,0,2958.308838,3624.781982,3409.620117,3135.838867,4158.898926,3710.542236,null,84,"potential bp",null,null,1607]
[217.05988255713922,1089.50944,4445.711914,11119.25488,10376.99414,3193.836914,8804.362305,11901.39844,3605.98877,11989.83691,10931.91992,4292.76709,8232.597656,9791.541016,0,0,0,4696.246094,4369.619141,4032.858887,6461.058594,5639.781738,4857.750488,null,84,"bp|O18 isotope #1",null,null,1610]
[198.04861789339722,1089.76411,3075.983887,4768.156738,5034.105957,2957.18042,4346.186035,5544.633789,0,4633.73291,5077.351074,3076.765137,3872.942383,3099.667725,0,0,0,2079.810547,2342.690186,3426.523438,2585.48584,2982.475342,2753.590088,null,84,"minus h2o|C13 isotope #1",null,null,1613]
[181.97802200780188,17.47527141,1355266.75,1453389.625,1368854,1395325.875,1358076.875,1401058.125,1366151,1357469.5,1336337.875,1454953.75,1413679,1405566.25,1453033.625,1490942.5,1408340.5,1398788.625,1407481.375,1404060.375,1507833.125,1419990.75,1511650.625,null,86,"bp",null,1,1616]
[98.505043700862,25.16700018,22006.75195,17359.11133,20288.38867,20117.13477,22327.30664,17771.06445,24694.05273,24941.96289,21326.35352,27696.63477,20627.73242,20256.78125,16792.34961,23760.70703,24400.45703,23308.07813,22774.74219,16867.00977,18336.53516,24521.39844,22133.41016,null,86,"fragment?",null,null,1619]
[702.5671466696717,408.6422909,940916.5625,598847.375,250824.0938,420899.2813,732187.375,449308.75,761935,644479.5625,224759.4688,475237.9688,438055.0625,676274.0625,0,0,0,96848.13281,81695.26563,31359.42969,10581.01367,9534.836914,0,null,87,"centroid artefact",null,null,1621]
[724.5492083661303,404.9081675,35692.41406,69929.14063,29617.35938,19814.48242,51087.47266,45804.62109,56787.92969,46497.57813,69751.65625,20022.36133,75233.27344,5334.333008,0,0,0,10252.9668,10700.43848,4155.492676,2728.909912,1786.798218,1533.748779,null,87,"2M+Na",null,null,1625]
[166.0056880919998,2626.630464,1277152.875,1276260.75,1262322.625,1337602.25,1178338.25,1317062.875,1169291.25,1190832.625,1154647,1336704.375,1253167.75,1261280.875,1357187.375,1459249.625,1299745.75,1338842.875,1288806.625,1310143.5,1286809.5,1250490.875,1265320.5,null,88,"bp",null,1,1628]
[131.0695239613533,1065.726678,1339523.125,895907.9375,589668.375,1111500.25,1193228.375,473340.5313,1451285.25,1102834.25,576684.875,1157402.125,912940.8125,595892.0625,0,0,0,739928.25,848085.3125,934382.375,1061527.75,1180637.625,1163226.75,null,89,"bp",null,1,1629]
[350.0613740002241,1062.50666,11085.23633,9273.375977,6708.194824,7426.666016,9164.114258,6045.733887,9067.275391,8736.72168,6417.873047,5410.134766,6545.440918,10622.06934,0,0,0,5688.086914,6120.229004,6552.419434,6340.645996,6073.066895,6067.1875,null,89,"potential bp",null,null,1632]
[226.11770412275644,1119.131506,169478.9531,101340.3125,14128.58594,134122.1875,141181.6719,0,221245.9844,138965.1406,25625.60547,136010.3906,112798.7422,50171.47656,1404.864624,1624.177979,2637.914551,110018.0938,123927.25,136803.2813,171928.6406,199679.9063,147328.7969,null,90,"2-mer",null,null,1636]
[288.03955163110544,1119.002218,92641.03906,68256.17969,10311.38867,67835.625,87026.73438,5685.691406,97544.55469,85758,17452.4668,93984.4375,62248.17578,33933.16406,0,0,0,69081.44531,68008.10156,81295.59375,82666.07031,77665.64844,62481.32031,null,90,"potential bp",null,null,1638]
[290.03760598112854,1116.843527,36415.57031,26834.63867,4481.685547,30231.0332,36534.84375,0,39786.44141,33678.16406,7703.074707,34081.51172,23104,13999.13574,0,0,0,28726.30078,24618.57617,33853.16406,32719.84961,30762.26758,26224.81641,null,90,"potential bp|S34 isotope #1",null,null,1641]
[218.00532719061715,1108.207489,7258.870117,5166.297363,0,3416.912354,6512.41748,0,9807.506836,6250.305176,2259.438232,5068.206543,5080.790039,4208.310059,0,0,0,5121.293457,3323.818115,5948.583008,7669.98584,5179.518066,4297.428223,null,90,"potential bp",null,null,1645]
[284.07587842478335,1120.877774,8575.107422,5443.703613,2098.931885,7950.01709,6039.490723,2073.001465,9091.515625,5825.49707,2868.255371,6907.056641,5301.635742,3054.864502,0,0,0,5388.128906,5475.07666,7178.555176,5044.944336,3727.970459,2978.60498,null,90,"potential bp|C13 isotope #1",null,null,1648]
[101.52809347675198,2395.059512,1366290,1157836.25,1222637.125,1191260.125,1203782.25,1175264,1207946,1290343.875,1121224.5,1263526.375,1371579.625,1192540,1213901,1252512.75,1160516.125,1077927.75,1191688.125,1161795,1288267,1185547.25,1170079,null,91,"bp",null,1,1649]
[166.0056310919821,2104.75665,1225457.25,1197914.625,1162142.375,1170489.25,1071019.375,1137590.625,1102842,1144552.75,1086398.25,1203656.625,1217247.125,1246665.125,1206519,1348813.375,1184507.625,1183932.25,1166041.25,1129426.25,1282530.125,1210096.75,1150386.25,null,92,"bp",null,1,1651]
[727.5513870567013,413.7743886,577594.9375,674835.875,788819.6875,535550.3125,701887.125,808022.6875,556401.125,691597.6875,724353.625,560838.5625,652980.125,1343065.375,0,0,0,685853.875,410720.2813,273527.4688,187296.5781,112165.0391,107571.5313,null,94,"bp",null,1,1654]
[725.5346281526597,412.6718886,18438.14258,31970.91602,57039.86719,17903.85742,33945.32422,56087.45313,21764.67773,29013.14063,49022.0625,17970.08594,29876.13086,91027.28125,0,0,0,32981.23828,19268.93555,9595.610352,8105.603516,6467.38916,4900.093262,null,94,"double bond",null,null,1658]
[739.5150441503849,413.4323307,16430.39648,19974.2207,37792.98828,14772.81934,25803.4668,40741.64063,16436.24805,18495.09961,31109.00391,11665.54688,15170.72461,39498.64844,0,0,0,23600.79297,16313.61816,9102.630859,9114.37793,6911.186523,5832.935547,null,94,"potential bp",null,null,1661]
[750.5368386781212,413.1090563,6802.269043,6074.141113,9505.881836,4650.130371,7037.473145,10033.92383,6020.802246,7044.888672,9734.147461,4910.300781,8307.462891,11966.61426,0,0,0,8075.120605,6632.490234,6136.804199,5775.458008,3863.02002,2829.878662,null,94,"2M+Na|C13 isotope #1",null,null,1664]
[170.0691966039799,409.2350532,79625.125,73227.32031,130940.4922,67675.58594,102149.6172,109805.2969,99770.97656,102010.1094,152346.2656,66325.04688,76184.04688,186076.7031,0,0,0,76204.00781,104503.8516,87549.76563,104471.8047,84201.34375,104650.4219,null,95,"2M+ACN+H",null,null,1667]
[153.0207991890641,411.4113346,10723.42578,14751.63477,15928.71582,12586.68652,13159.42871,16806.05664,16150.25684,12211.91992,15329.04785,7540.934082,9464.27832,13207.03613,0,0,0,13775.44043,21568.88477,16638.76563,15923.6543,20159.54102,15045.8252,null,95,"potential bp",null,null,1670]
[145.03465686080867,406.2628326,5313.476563,6669.332031,10107.9375,5996.547852,9033.369141,8500.46875,8179.275879,8127.794434,9386.479492,2908.303467,6427.769043,5598.57959,0,0,0,2692.57373,5503.406738,4647.803223,6006.692383,3713.511719,6141.324707,null,95,"potential bp",null,null,1671]
[93.53627819360102,113.3130947,12172.30957,9797.804688,10232.03125,11641.75098,9028.449219,9708.282227,7933.924805,10864.0625,9750.370117,10772.05664,9907.138672,9663.544922,10469.99902,11038.93555,13043.78906,9593.026367,8275.092773,8851.043945,11261.62109,11763.26367,8652.015625,null,96,"fragment?",null,null,1675]
[121.53989733376284,1793.927136,1145208.625,1114725.5,1161141.625,1126172.25,1119463.25,1155785.875,1156522.25,1126965.125,1175076.5,1120870.25,1151500.75,1145648.75,1164496,1237465.25,1315394.25,1164639.125,1198284.125,1231954.875,1186832.25,1164858.625,1168695.75,null,97,"bp",null,1,1676]
[93.03782808329754,1287.685721,326566.4063,328543.625,338488.5625,345193.8125,332927.7188,340335.5938,337781.0625,333428.2188,340596.0313,345776.1563,352435.8125,325744.875,371245.9688,425889.5625,406750.5313,345073.6875,350602.0625,345436.3438,393187.5625,351488.4688,352525.4375,null,99,"fragment?",null,null,1680]
[94.0365451853937,1284.12761,48170.44922,53003.46484,49817.47266,51703.03125,49927.20703,51774.39844,51545.84766,50165.97656,49399.10938,51855.79297,53561.27734,45682.20313,54706.77344,63805.00781,62125.71094,52200.01953,50442.82813,51693.96094,58199.76563,52198.55859,54712.25,null,99,"fragment?",null,null,1683]
[103.09965274414722,1225.971889,553332,503836.9688,625814.5625,600128.0625,520826.7188,473884.6563,522439.5938,501230.4688,576801.625,511029.5625,712453.4375,1234636.875,5686.067383,2018.272217,5012.413574,562427.625,477015.5,523402.0625,596797.375,561546.9375,546009.3125,null,100,"bp",null,1,1686]
[335.132635648341,1227.93944,14645.62793,10890.96973,10789.69336,9670.131836,12573.49609,12974.46777,9700.008789,11326.60254,12410.20117,9079.19043,9134.211914,15519.98242,0,0,0,7237.453125,6731.680176,7612.318848,8069.512695,7485.313965,8205.268555,null,100,"potential bp",null,null,1688]
[727.515646704631,471.7770042,17783.54688,49721.49609,54098.61719,11244.32715,41648.04297,45272.96484,11534.8584,36407.27344,36923.35547,0,26650.32813,0,0,0,0,16309.86719,25681.4043,20623.08984,24837.05859,16411.4082,17798.35938,null,101,"double bond",null,null,1692]
[717.5312518335784,473.7168359,23791.51563,46982.84375,27385.64844,16879.61914,36220.83594,29793.46875,13356.88379,28219.97852,22501.58789,4462.30127,14064.79492,39090.70703,0,0,0,10425.63672,18646.04102,20302.37891,13737.30469,13422.77734,11490.93457,null,101,"fragment?",null,null,1693]
[728.5195847588099,471.735912,5070.158203,24321.4043,26051.49609,0,16924.96289,21515.19141,0,15929.67188,13850.7334,0,13544.3457,0,0,0,0,0,0,0,11786.34766,7265.563965,7010.043945,null,101,"730.53-H2",null,null,1696]
[121.53992933377955,46.4654907,1123537.75,1141666.75,1136821.375,1115923.875,1042974.438,1022858,1103009.125,1050216.625,1135779.375,1094637.875,1115990.125,1122520.25,1152955.875,1112036,1180803.125,1170896.75,1088528.625,1210865.875,1180418.875,1095536.5,1084150,null,102,"bp",null,1,1699]
[93.03784692330775,1856.985712,1055487.375,1090393.875,1058995.375,1051300.625,1042752,1021904.75,1011258.188,1038939.625,982247.4375,1049574.375,1085833.625,1089329.625,1090185.125,1151845.5,1203315.25,1059330.375,983586.5625,1063305.625,1144406.875,1119657.375,1124985.875,null,104,"bp",null,1,1703]
[182.07903202980236,847.958669,85027.6875,76887.92188,37012.42188,91989.48438,56320.05469,29851.60742,71990.57813,60102.99609,46390.75,78878.20313,69770.21875,33523.78125,0,0,0,66734.47656,69427.75,57536.85547,64510.16406,63237.29297,61662.50781,null,105,"2M+Na",null,null,1705]
[195.08953638632656,846.9455207,14696.47461,7072.033203,8549.363281,11876.61328,12799.86719,0,9284.652344,6963.893555,6999.880371,8041.307617,6660.311523,6500.924805,0,0,0,8654.509766,11552.50879,11784.95703,12156.57324,14002.65137,14008.52441,null,105,"fragment?",null,null,1709]
[173.1162613503065,841.0379964,10416.30078,6529.387695,0,5033.000977,8981.539063,0,10015.9502,6853.945801,0,8051.379883,6958.15918,3787.570557,0,0,0,6497.450195,9121.453125,7047.555664,9245.666016,9016.004883,7791.640137,null,105,"fragment?",null,null,1712]
[166.00568439199867,2725.721877,1084084.125,1026577.125,1042664.313,1078657.625,874731.5,1011259.75,1030224.75,954372.1875,1050969.375,1140018.625,1041440.938,1166362.75,1017286,1176838.25,1066106.75,1097429.375,1110240.5,1050623.75,1121350.625,1062305.25,1056901.875,null,106,"bp",null,1,1715]
[122.04152759547834,2718.552862,132310.2031,134336.3906,121336.75,138918.4063,116596.1719,128489.8828,131202,121335.2109,126333.0938,135311.125,154133.4844,129580.8828,129940.5156,132664.9219,133892.25,148721.6406,136597.0156,125751.1328,133548.2969,137053.75,128634.4453,null,106,"fragment?",null,null,1716]
[94.03657326540898,2738.433326,202367.2656,199010.7969,191876.1406,204546.8594,184546.5156,179705.7344,187716.1406,196131.1563,199937.7969,195634.7813,192925.5156,208719.6563,205459.7188,204191,214029.9844,201661.7969,194597.2969,197425.6719,212093.8438,199334,206173.7969,null,107,"fragment?",null,null,1718]
[811.6081789523915,368.0289442,374895.9063,414486.875,351892.0313,359675.125,420031.5625,256695.4844,531001.375,465892.5938,310575.0625,334258.4375,464571.9063,352917.9063,0,0,0,228389.0156,132665.0156,109854.6563,67726.28906,30834.97461,32831.71094,null,108,"potential bp",null,null,1721]
[419.3114497539408,304.1225252,226081.3281,56363.36328,78359.07031,99645.10156,292875.1875,67629.83594,284174.3438,116096.4375,59881.89453,44263.03125,119592.6016,136529.2188,36318.82813,3973.938965,14004.96387,276494.0313,288471.8438,248689.1094,254644.2969,205278.4375,210067.7813,null,109,"bp|C13 isotope #1",null,null,1725]
[432.3238971559766,303.5522868,63963.60547,18008.2168,35675.89063,33494.75781,80605.51563,24374.36719,114937.9688,37549.96875,27775.04883,13319.80078,41698.10156,53958.03516,9884.838867,1818.756104,4908.472656,76497.89063,85138.29688,67759,70501.22656,55728.93359,57507.03125,null,109,"methylation (-H2O)",null,null,1727]
[404.29250541017296,304.1169506,34602.52734,8989.724609,11744.88672,17983.35938,47969.41797,12165.18359,49405.99219,23950.65625,11341.84375,7183.193359,22742.89258,26764.42188,5587.043945,1123.861816,2459.476563,46658.05859,42697.72656,36380.01953,36950.76563,33088.47266,32176.52148,null,109,"methylation (-H2O)",null,null,1731]
[420.3145059921703,304.1718018,28293.00977,7579.392578,12557.92969,15824.05078,34251.28906,9501.272461,35901.625,15456.28906,9318.408203,4850.291016,18035.41602,22942.75195,4585.155762,0,1757.006958,30979.37695,32620.23242,27811.00586,33075.05078,23883.16406,25604.00195,null,109,"bp|C13 isotope #2",null,null,1734]
[84.09382608260947,304.0057635,22279.21094,10411.69141,12195.49219,11886.95215,30960.74414,9590.776367,25596.55273,14979.7832,11874.73047,9729.629883,16030.0957,16420.98242,8831.511719,7894.204102,8979.888672,27755.125,29133.82813,27080.79492,30375.91406,26196.30078,28048.38086,null,109,"fragment?",null,null,1737]
[274.1569662265231,304.9720982,21105.4668,6501.100098,6838.024414,11588.85645,26441.75977,7136.689941,26828.63477,10373.69434,7272.475098,4176.475586,11024.05762,14683.44141,3683.497559,534.6826782,1551.530396,26535.04883,21580.29688,17311.85547,16530.08984,15779.35547,15963.27832,null,109,"fragment?",null,null,1738]
[844.5826252438295,304.4331894,7894.072754,0,3664.322266,3592.467285,11491.02246,2724.104004,18563.2832,3981.0271,3322.0896,0,5465.178711,9675.629883,0,0,0,11916.63086,9343.618164,7361.405762,11794.34375,6950.573242,10007.65723,null,109,"potential bp",null,null,1742]
[442.29671139365723,304.1497498,12377.53906,2772.652344,6032.033203,6575.213379,14946.67773,5346.366211,13716.85352,8357.074219,4433.549805,0,8535.506836,11880.4834,3934.317139,784.9074097,1971.092041,16003.36914,15035.21875,13214.30273,16174.9834,12089.40137,15833.5918,null,109,"2M+Na|C13 isotope #2",null,null,1743]
[1103.7309241249857,301.0024994,7205.489746,2356.73999,4767.482422,6337.739258,12195.60645,3426.884033,11366.9209,6628.804199,5204.803223,0,8434.043945,9267.889648,7824.720703,944.4467163,3288.559326,12539.63477,11531.67871,7509.946777,12864.18555,7505.597168,6413.606934,null,109,"potential bp",null,null,1747]
[297.65351563048745,303.852063,6119.389648,0,3001.723389,2365.409912,4376.597168,2860.624756,5292.161133,3278.253174,0,0,2827.914063,0,1060.244751,0,0,6335.424316,8107.357422,6570.990234,4232.959473,5404.351074,4893.991699,null,109,"fragment?",null,null,1750]
[124.97904581230146,2467.959508,1015723.25,986079,954481.25,910832.375,890737.6875,982112.875,916528.3125,838120.8125,919931.625,952622.8125,910141.625,980265.25,1012391,1096412.625,996230.4375,950402.375,941104.0625,933181.625,1036165.375,1057007.875,917275.625,null,111,"bp",null,1,1754]
[121.53989723376277,1703.817604,947805,984832.3125,966269.5,971247.5,948374.3125,941579.125,915866.625,911347.9375,976167.8125,941809.4375,946258.25,964635.3125,960996.125,1062605.625,1073725,955558.9375,994037.75,976726.5625,1006554.313,983843.0625,965857.6875,null,112,"bp",null,1,1755]
[155.06960036219226,1640.364746,1024929.125,796314.0625,601509.0625,761361.375,962445.1875,496020.3438,923075.625,946187.5,720822.875,742760.625,803057.875,874784.0625,754.7302246,0,0,685734.0625,807486.8125,798274.8125,904857.5625,883009.3125,833296.0625,null,115,"bp",null,1,1759]
[156.07281893234253,1639.526116,58086.13281,40730.05469,27827.92578,37347.03906,56096.82813,23207.91602,48661.59375,45870.05859,33563.51172,38017.36719,41052.57422,48790.80078,0,0,0,33649.96875,40714.93359,40616.09766,48221.73438,47100.73438,44341.10547,null,115,"bp|C13 isotope #1",null,null,1760]
[194.07251393563,1635.472377,27408.65625,21930.36523,19092.43555,19569.33984,29386.22461,15466.87988,29896.08594,30508.83594,20808.13086,22151.7793,24401.49219,39464.21875,1651.797119,844.2254028,883.9732666,20533.625,23108.99023,23099.66992,29898.32227,25032.29297,24735.67773,null,115,"potential bp",null,null,1763]
[156.06625032993708,1640.508341,6767.793945,4765.533691,4024.985596,4824.843262,5438.843262,3420.931396,7069.053223,5742.578125,4595.018066,4893.94873,5130.826172,5491.393555,0,0,0,5821.944824,5724.981445,6129.856445,6021.786621,6011.416016,6158.134277,null,115,"bp|N15 isotope #1",null,null,1767]
[282.06268767349917,1411.71051,854118.9375,902729.375,847412.25,828926.4375,956032.3125,795429.3125,954773.3125,943842.0625,876992.6875,926075.875,954600,834437.6875,2304.488281,0,1032.062378,948248.625,957316.5,938935.6875,998947.25,971586.4375,936311.9375,null,116,"bp",null,1,1770]
[298.0365249830421,1404.859456,161608.125,150886.125,120791.8828,109287.7422,123774.4531,119163.5859,133276.6719,105947.1719,108825.9922,90014.07813,115828.4688,92633.78906,0,0,0,78626.16406,106606.9219,112806.4609,115341.375,109030.3125,109391.5,null,116,"salt (Na<>K)",null,null,1772]
[706.1774382074046,1411.886108,26806.92383,41229.99219,36171.88672,38701.5,40813.85547,37942.10547,42386.5,39659.50391,35713.35547,37956.78906,31827.46875,26925.65039,0,0,0,36953.85156,44198.41016,36426.91016,41201.64453,39182.86328,45564.59766,null,116,"potential bp",null,null,1776]
[284.0582681269662,1409.494995,32481.42578,34674.07422,30065.75,32699.0918,31352.82422,29478.04688,32588.66406,36067.82031,32240.77344,33210.65625,32282.88086,32511.00586,0,0,0,30989.0293,32317.53516,31766.50586,36723.17969,33222.28906,33423.04688,null,116,"halogen (F) exchange (hydroxy)",null,null,1779]
[550.1301543529482,1411.958327,26536.75781,21868.9375,20481.08203,22927.9668,17961.00586,24013.38672,22447.33789,19230.69141,26594.8125,14273.86328,18147.32227,13367.05566,0,0,0,23813.44336,19771.80078,19601.35352,18712.89453,18807.71484,17853.76758,null,116,"potential bp",null,null,1781]
[740.1714622631172,1410.067776,13866.2998,20704.65625,14430.61426,18924.98633,16192.60156,13423.27539,18481.07031,17119.10742,18763.02344,16135.46777,20244.0957,11164.1123,0,0,0,18462.50977,23642.84766,19460.36133,16929.00391,25736.09961,18054.53711,null,116,"potential bp",null,null,1782]
[644.1246729529493,1407.35612,13949.18164,16351.65332,11171.19824,11278.3125,14304.63184,11898.52734,13364.74805,12565.21387,12546.08398,14620.25488,13899.78516,9904.810547,0,0,0,15681.63574,15102.03711,14785.4668,19236.59961,15188.72754,17259.5957,null,116,"potential bp",null,null,1785]
[509.4810495528192,308.0308346,102702.6641,415508.1875,399305.9063,104785.8672,434127.2188,488452.6563,94971.96094,481449.125,505563.375,107297.25,477347.5313,991167.625,0,0,0,132866.9688,120966.3594,86976.35156,60102.35938,35894.77344,24168.13281,null,117,"bp",null,1,1789]
[491.4702639846083,307.8626675,37822.66406,117787.1563,109908.5859,41955.98828,128404.2344,150738.2344,26028.25,145405.5781,138051.4063,33453.38672,138100.5625,312822.3438,0,0,0,44940.60547,35476.72266,27669.85352,17931.03125,10815.02246,8946.329102,null,117,"minus h2o",null,null,1792]
[1046.9891386392105,306.920818,4143.193359,9695.773438,9627.416992,5678.411133,12619.88184,13109.66113,0,14684.75781,13410.62012,10237.5293,18848.73438,61301.18359,0,0,0,0,0,0,0,0,0,null,117,"potential bp",null,null,1794]
[567.5469281762496,306.3528315,10085.05664,8857.963867,15664.10449,7439.528809,9161.084961,17802.19141,0,11274.11719,17781.17188,11754.40918,10514.91406,33649.56641,0,0,0,5015.36377,0,0,0,0,0,null,117,"potential bp",null,null,1798]
[493.4779783681709,306.1761993,0,5108.001953,5899.222168,0,7536.736816,7645.30957,0,8362.573242,7958.521484,0,8412.667969,16248.72754,0,0,0,3015.557617,2669.434082,0,0,0,0,null,117,"minus h2o|C13 isotope #2",null,null,1801]
[528.4947096683647,308.5340787,3317.483643,5911.373047,9108.21875,4115.381348,11486.99316,9233.915039,0,8169.062988,10260.96094,0,7113.977051,15441.90527,0,0,0,4507.727051,3825.53125,2391.261719,0,0,0,null,117,"plus h2o|C13 isotope #1",null,null,1802]
[259.0457298564542,1031.39778,86703.38281,71314.08594,52786.34375,65110.23438,65024.48438,49944.58594,66568.5625,51780.73438,48439.05469,55211.42969,54466.16406,55273.73438,0,0,0,38108.15625,44840.83594,45454.70703,45162.0625,46420.80859,41499.8125,null,118,"potential bp",null,null,1805]
[301.1637096980152,1038.37222,15395.80371,10680.84082,7822.404785,16655.55664,11557.57617,7114.926758,10718.48535,8635.71582,7043.156738,5944.627441,5570.198242,9732.875,0,0,0,6470.68457,8101.38623,8004.17334,8396.858398,7847.156738,8173.331543,null,118,"potential bp",null,null,1809]
[281.02764960062876,1028.861681,8815.150391,6730.413574,6492.957031,7787.664063,7621.946289,5539.319824,8596.758789,6251.612793,5767.36084,6377.963379,5940.312988,5564.311523,0,0,0,4489.702637,6010.134766,6508.749023,7209.532227,6243.907227,6443.702148,null,118,"potential bp",null,null,1811]
[97.97692424051972,986.7554321,978236.375,711848.6875,519280.5938,768018.8125,760752.6875,498727.5625,918451.9375,748379.25,656528.9375,749133.75,639564.1875,835018.8125,2409.110107,3851.090088,3133.275391,716607.3125,757823,642777.9375,741106.4375,606734.125,601514.875,null,121,"bp",null,1,1814]
[71.07351678250488,991.7507996,344229.875,299587.25,239336.875,310073.375,378797.5313,195392.1406,349984.25,354033.4063,283492.5938,307416.5313,273436.0625,302130.875,1286.846924,917.9592285,0,331608.6563,309029.0313,319494.375,362352.6563,343175.9688,328825.1875,null,121,"fragment?",null,null,1817]
[137.48795291351692,983.9920013,29551.57813,28606.76953,32700.28125,34754.49609,34481.76172,33697.79297,42046.50781,37678.05859,38657.22266,40564.85547,38385.90234,32954.83984,613.1262207,681.6317749,0,41292.30859,31103.41406,44553.50391,43585.58594,42089.51953,39909.48828,null,121,"potential bp",null,null,1821]
[129.5017711898099,990.5656006,29889.70703,27238.79883,28463.07227,23916.81445,26820.05078,27315.73633,35775.90625,33531.78516,32100.97266,29922.64453,29273.5293,26740.31055,541.8610229,902.0492554,0,36424.99609,33068.41797,32178.93359,42525.5625,34606.55078,31958.70508,null,121,"potential bp",null,null,1822]
[150.01498991357437,988.0332609,27493.30078,29893.22461,24837.91016,25736.90234,26813.20898,21566.42578,30743.52734,26470.66602,26943.25,27301.54102,23388.27344,23687.64063,0,653.8157959,0,29972.83789,28568.38477,27055.23438,34510.0625,29196.875,28478.5625,null,121,"potential bp",null,null,1824]
[121.5129835196999,992.1147766,17676.18164,16034.82715,11856.24512,16269.9873,23543.05664,12086.46582,21485.77734,19134,18412.57422,17758.66406,15510.43164,14912.64648,0,0,0,11177.49121,19401.81445,19636.2832,22607.02148,20288.45898,22090.76953,null,121,"potential bp",null,null,1827]
[252.08444227542202,984.5913357,15420.84668,11710.58789,11861.46484,10573.11914,12884.10449,10462.36328,10196.98242,11042.31836,10046.0957,10763.74707,12890.74902,19874.96875,0,0,0,7229.469238,8233.501953,9372.013672,8306.932617,8421.113281,8674.322266,null,121,"potential bp",null,null,1830]
[255.92039844691206,981.7320028,7749.876465,3755.363037,0,3495.963623,3477.781006,2153.993408,6269.211914,3791.503906,3191.656738,3564.580322,2747.241943,4299.984375,0,0,0,3022.480957,3530.306152,2728.490723,2304.979736,0,0,null,121,"potential bp",null,null,1834]
[274.9272835358137,985.1403368,5053.260254,3909.467529,3569.426758,4717.533203,5219.550293,3107.31665,7354.840332,4795.878418,5080.632813,4977.824707,4179.705078,3851.684082,0,0,0,4819.353027,4960.21875,4438.502441,5812.024414,5705.458008,4679.209473,null,121,"potential bp",null,null,1837]
[99.98116219362167,986.1348911,5623.903809,3479.217529,2860.059082,4667.42627,3997.635498,2810.768066,6053.549316,4814.690918,3662.329834,3727.336426,3241.956787,4452.325195,0,0,0,3507.186035,4446.741211,3567.636719,3533.20874,3069.829346,3509.216309,null,121,"bp|O18 isotope #1",null,null,1839]
[675.5399758544684,528.7261624,100590.9688,387929.6875,311715.0938,53541.80859,335169.9375,350575.4375,70863.96875,358069,352765.9063,65956.20313,297284.7188,308173.375,0,0,0,107209.6875,117865.7344,125919.1016,117787.1953,101762.4375,90682.69531,null,122,"bp|C13 isotope #1",null,null,1843]
[692.5469786575155,536.5104947,11138.13574,45040.76563,38585.90234,7247.618652,45333.54688,40257.10547,6697.914551,46063.46094,42712.36328,7811.387695,36638.19922,42293.23438,0,0,0,13860.8584,14797.02344,13708.11133,14475.05566,11977.74609,11646.05176,null,122,"plus h2o",null,null,1846]
[328.764779587868,529.3786689,8843.535156,34420.20313,21264.68359,5621.32666,20469.88281,23107.7793,6232.975586,21900.39844,23335.30078,5618.990234,19098.85938,22469.48438,0,0,0,8480.697266,10246.89355,9793.072266,11675.03613,7793.244141,7787.839844,null,122,"fragment?",null,null,1848]
[186.06417515168482,525.9551435,0,5892.064941,13161.53223,0,8537.484375,12522.6377,0,6568.197754,16081.81934,0,4954.913574,21505.56055,0,0,0,5071.762695,6040.556152,5946.489258,5746.567871,5438.727051,6042.028809,null,122,"fragment?",null,null,1849]
[337.7702160471236,529.2553372,6050.09375,13117.96387,11295.56445,2175.467773,10248.93848,12192.5166,3588.05542,10288.73633,8592.701172,3296.016846,11104.92773,10169.72852,0,0,0,3799.143799,5364.163086,5873.48584,4624.975098,3129.178223,4303.739746,null,122,"multi-charged (2)|C13 isotope #1",null,null,1852]
[188.11607974004588,947.4563361,4566.633789,31619.08789,54837.08594,3771.660645,57821.85547,36041.77734,3250.331055,51803.21875,167139.4688,3238.112061,31454.9375,232538.9844,0,0,0,27906.50977,28071.03711,27433.50391,37771.96875,35269.11328,37839.09375,null,123,"fragment?",null,null,1856]
[365.10158456201253,940.8786689,4760.667969,28927.2793,75612.92188,3913.133789,40542.75391,54069.98828,4295.714355,42508.54297,77573.15625,3961.037354,33750.04297,105201.3203,0,0,0,23408.92188,27099.38672,27471.40234,26529.41406,29136.14063,29432.7168,null,123,"bp|C13 isotope #1",null,null,1859]
[378.1139224480232,942.0844247,0,11820.87012,29493.27734,0,16881.02539,26288.51563,0,15149.61523,35106.07422,0,13232.02148,39868.28516,0,0,0,9708.933594,11020.05664,12813.88477,11731.97363,11521.91406,11880.06738,null,123,"methylation (-H2O)",null,null,1861]
[239.0441797154386,942.2031424,0,6942.854004,21966.72266,0,8643.37207,17816.84766,0,8903.860352,17455.35742,0,7857.745605,21301.81445,0,0,0,8522.394531,4752.686035,7611.932617,6167.935059,6308.81543,6111.769531,null,123,"fragment?",null,null,1865]
[200.97641975088226,947.0586751,4604.26416,5556.429199,13054.5957,3034.358154,4511.981934,11345.16895,5897.658203,5615.549316,14869.09375,4098.522461,3703.860107,19713.10156,0,0,0,6064.815918,7050.256348,6857.574707,8469.038086,9221.767578,7947.128418,null,123,"fragment?",null,null,1868]
[366.1027594528741,940.7219971,0,5001.616211,12546.82617,0,7982.294922,10181.625,1143.536743,6792.34375,12515.49219,0,6900.527832,19029.83398,0,0,0,3697.906494,4319.291016,5379.432129,6959.72998,5089.383301,4708.618164,null,123,"bp|C13 isotope #2",null,null,1869]
[122.04811679891111,569.5908523,386214.7813,308905.875,285334.6563,381510.75,436206.875,221526.2031,418757.3125,375941.1563,309074.9063,382162.4375,349079.0313,378847.625,6099.25293,1150.080566,822.5810547,395918.4375,434401.75,485499.7188,579660.625,537215.1875,624783.0625,null,124,"fragment?",null,null,1872]
[193.02105837396866,564.2602709,27286.37109,24685.69727,13756.70117,22650.67188,34663.35938,11436.63184,26970.68945,24184.61719,16883.98633,21318.75195,27692.60547,20021.11133,0,0,0,21492.43359,28513.30859,25600.3125,26164.28711,29890.6543,22914.3418,null,124,"halogen (F) exchange (hydroxy)",null,null,1876]
[123.05151012009304,567.221994,18429.91016,15438.62891,11760.48535,18099.4668,22917.67773,10409.0332,23888.47656,19011.95508,14386.61328,20484.71094,19150.49609,18924.56641,820.4486084,0,582.117981,18430.48242,21497.20313,24173.42383,32479.64648,27405.32031,32785.21484,null,124,"fragment?|C13 isotope #1",null,null,1878]
[191.03720015259194,564.3745261,4413.626465,3547.894043,2849.048828,3063.899414,6617.519531,2285.435547,4432.038574,5021.239746,2925.891113,2889.693115,4346.385254,3070.349609,0,0,0,0,4481.567383,3805.85376,5089.624023,4757.206543,3926.6875,null,124,"centroid artefact",null,null,1881]
[131.11390858305467,2168.260525,24774.68164,23372.29492,21199.07617,21672.66016,25430.0957,17350.48438,26632.74219,29818.32813,25665.5332,32973.39453,39118.65625,33299.0625,0,0,0,25711.40039,25054.59375,28885.0332,29383.41016,29835.71289,25336.04688,null,126,"bp|C13 isotope #1",null,null,1885]
[88.4995369603641,2174.369989,199113.6563,212810.5,225945.4688,174901.3125,209359.1719,238955.1563,207907.0938,217172.1875,226784.9375,162336.4063,217531.2656,201563.9844,176071,285855.625,286877.5938,161593.8125,212050.7188,229749.3594,244307.9688,250053.8125,276012.1875,null,127,"potential bp",null,null,1888]
[167.0088110000303,2172.935698,67516.27344,71696.94531,81185.125,77124.16406,61656.68359,74259.08594,70312.70313,69967.03906,66647.875,72017.32813,68421.16406,74720.5625,52764.37109,77393.13281,71411.09375,72196.72656,67381.375,68822.78125,73364.35938,74134.0625,75679.03125,null,127,"potential bp",null,null,1889]
[93.03783832330309,1702.821905,735528.9375,752003.6875,777003.9375,778636.9375,759265,712612,765276.875,708467.375,731873.3125,738370.75,752626.375,741334.8125,756315.5,862460.875,876924.9375,762457.0625,721267.1875,717856.4375,834984.1875,783488.375,757281.625,null,128,"bp",null,1,1891]
[646.450998008149,302.9222863,601966.875,657000,796272.1875,695682.1875,671104.75,873708.75,677857.8125,646150.6875,799765.25,534995.375,653294.9375,613062.3125,428320.1563,303996.6563,285640.4688,225685,108407.8516,67634.38281,36521.84375,17533.625,13582.70215,null,130,"bp",null,1,1894]
[663.4493032415403,301.1931428,150276.5625,156667.4531,185320.875,185075.125,155289.375,184861.8906,179168.0625,177239.7188,159828.75,178677.0625,142924.5,212468.4063,183202.9219,111118.3984,114075.8281,136365.625,95541.03906,66045.67969,67168.14063,53805.23828,38672.09375,null,130,"oxidation/reduction|C13 isotope #1",null,null,1897]
[578.5269394436195,306.9167132,32284.54688,40047.78906,60025.41797,44243.375,38701.67188,61942.48828,35896.23047,34486.52734,46973.00781,27233.42969,25543.72852,26912.60547,23368.48633,20262.64258,17455.9707,20863.1582,18114.65625,11161.74609,5684.584961,2635.349365,2943.098633,null,130,"fragment?",null,null,1900]
[550.4962507985497,306.2041902,31615.83984,38876.52344,37369.85547,37039.55859,35441.89844,37493.92188,32272.875,27529.36133,32731.0293,16084.51758,23201.09766,15791.82813,17371.41406,16011.11035,13038.89551,18494.99023,13932.11914,17361.35938,8865.780273,5171.966797,3878.734863,null,130,"fragment?",null,null,1903]
[618.5214182344506,304.9662033,12846.50195,11173.4209,17580.08398,18103.90234,11913.75781,18009.7207,14656.4375,15009.51758,14281.87012,10568.89063,10463.77734,15683.28906,8191.890625,8529.452148,7161.523438,7748.125,7093.03418,4391.494629,1795.932495,1524.202026,0,null,130,"fragment?",null,null,1907]
[916.6050561093394,300.7512396,10442.36133,10247.25488,10191.06543,10262.93457,7295.970215,7347.13916,10305.08105,9516.730469,14666.9707,10677.70215,8339.19043,8535.22168,5834.515625,3251.754883,2716.52832,5138.049316,5525.753906,4630.194824,3998.101807,3277.580566,2690.942627,null,130,"potential bp",null,null,1910]
[896.470242475483,300.1659517,8796.652344,7540.597168,8099.101074,9261.640625,6454.076172,12306.44141,9195.632813,8372.015625,11282.97266,6781.716309,5665.160156,8519.240234,12859.50391,8416.475586,5737.382813,6108.683594,2771.913818,2995.078857,2998.572998,2356.888672,2075.790771,null,130,"potential bp",null,null,1913]
[684.5989431300947,307.2434455,7833.726074,6453.903809,9649.927734,0,10747.65918,8631.673828,7258.021973,9722.908203,8841.754883,0,6758.438965,0,0,0,0,0,0,0,0,0,0,null,130,"potential bp|C13 isotope #2",null,null,1915]
[752.4005590916107,300.3277023,5419.871094,5765.221191,8510.259766,6881.129395,6667.404297,7773.273438,6929.544922,5969.787598,7575.769043,6003.32959,6650.817871,8192.898438,10046.99023,8276.879883,6652.375977,4652.945801,3528.192871,2339.621582,2019.412476,1599.052246,0,null,130,"potential bp",null,null,1916]
[731.4116309935848,298.7927032,7552.379395,4678.312012,4641.300293,3969.893799,4558.663086,6438.791992,5155.916504,4008.646484,7444.897949,2888.069092,4544.882324,2477.216797,6452.582031,4727.390625,3070.346436,1940.487915,1425.323608,1153.231445,1486.803711,1328.837769,0,null,130,"potential bp|C13 isotope #1",null,null,1920]
[618.2828755771504,300.3476199,5860.244629,5306.050781,5724.07666,4721.342285,4013.608887,5998.552246,6112.164551,5444.799805,6544.588867,4655.024902,4712.72168,6791.459961,6924.911133,4458.978516,2983.268066,2140.153809,1588.978271,1512.986084,2439.289063,1102.155884,807.8578491,null,130,"fragment?",null,null,1923]
[204.0898924826894,828.6053331,794641.4375,591357.375,430542.6563,633828.5,776325.375,531238.25,863277.4375,826950.125,568868.625,596610.5625,598378.25,708085.875,0,0,0,592689.5,701308.5625,712658.25,707160,724249.4375,697308.1875,null,131,"bp",null,1,1926]
[205.0931063791832,828.5096673,74025.3125,57396.04297,39149.47656,58329.21875,74932.94531,48164.10938,88029.22656,71790.71094,54492.76953,54877.8125,59962.29688,62738.18359,0,0,0,53572.99219,65382.19531,64184.01563,65767.52344,67593.17969,64851.46875,null,131,"bp|C13 isotope #1",null,null,1928]
[248.05367748372507,828.0829909,11008.33691,7786.246094,5729.051758,6851.199707,11094.64844,4492.695313,11848.98633,10734.55078,7221.850586,9743.318359,7260.843262,10340.19238,0,0,0,7907.62793,8401.231445,9548.692383,9368.911133,9369.287109,9400.142578,null,131,"potential bp",null,null,1932]
[256.0736176331307,834.0646634,4423.885742,4681.090332,4866.198242,3833.348145,5927.831543,2193.578613,4581.04834,5526.470215,5373.694336,4211.726563,4511.95166,5816.882324,0,0,0,3920.856201,5574.862793,4940.746582,5384.606445,6059.995117,4087.415283,null,131,"potential bp",null,null,1935]
[218.13449489488795,825.5230569,4827.652344,3602.043945,1535.327637,3621.125732,3809.027588,0,5309.015137,4254.761719,1655.608765,4195.206055,5064.550293,1851.630005,0,0,0,3363.033203,3499.019531,4105.625,4813.700684,4057.622559,3766.192627,null,131,"potential bp|C13 isotope #1",null,null,1936]
[774.6010695590961,452.7979958,68046.97656,40884.67578,0,51861.09766,49875.37109,0,42192.32422,37481.08984,0,0,0,0,0,0,0,21790.04297,11963.80859,4612.40918,4069.20752,2622.344727,0,null,132,"fragment?",null,null,1939]
[137.08411122679533,918.9483303,3511.269775,196609.9844,115356.0625,3213.420166,228103.5625,4812.556152,2667.142822,250720.0938,491336.6875,2977.862549,255339.3438,834769.1875,0,0,0,118917.7422,130193.2578,140095,153076,147727.5313,135138,null,133,"bp",null,1,1943]
[260.1372373505764,916.3743744,2759.848633,86715.70313,121434.3984,2932.192871,72835.38281,77602.50781,0,57455.24609,271268.9375,0,71542.64063,330878.5625,0,0,0,19905.94531,23562.11133,26231.63086,27530.8125,30775.98633,29540.44922,null,133,"potential bp",null,null,1945]
[146.16118513636806,2027.18999,26195.97266,31581.13867,20783.00195,11804.20117,40980.66016,33177.90234,25939.8125,19119.12305,15784.58301,0,0,23339.89844,21765.73438,22255.44922,0,1909.317017,44181.77734,4345.125977,0,0,0,null,134,"bp|C13 isotope #1",null,null,1948]
[205.06420327647345,878.8443366,5494.360352,3811.544189,2560.496582,7107.695313,5445.570801,2098.629883,7762.086914,5236.549316,3316.048584,6831.605957,4910.993652,2976.450928,0,0,0,6639.888672,5350.473633,5343.786133,6481.821289,6687.439941,5770.45459,null,136,"potential bp",null,null,1952]
[124.97905971230857,2548.949533,730495.9375,721079.9375,703342.875,721896.6875,641564.875,729977,723100.875,666858.5625,686503.8125,767166.5,738653.625,688150.5625,729648.625,812848.1875,720208.5625,717859.5625,773320.0625,744187.3125,779530.4375,743707.5625,716337.875,null,137,"bp",null,1,1954]
[83.952403180154,2549.527611,83690.10156,94357.67188,83610.27344,77004.60938,65904.66406,87769.90625,72461.32813,71893.39063,73896.29688,86382.73438,81137.09375,78696.125,90028.71875,82077.23438,87473.42188,82581.28906,78812.78125,92406.57031,86622.41406,92476.92188,87247.92188,null,137,"2M+ACN+H",null,null,1955]
[253.0784667934319,1793.660007,68366.64063,45390.80078,24168.27148,38847.20703,23069.85156,10005.91309,32966.12891,12534.52344,5167.256348,25695.25781,15445.59766,11760.80469,0,0,0,20978.97656,19449.39258,21177.51758,25119.51758,20320.62109,19051.24609,null,138,"potential bp",null,null,1958]
[379.61785738704293,1794.451118,18608.25391,14314.20703,6049.246094,10289.74316,7031.052246,3933.81665,8742.345703,3795.660156,1830.483765,8321.03125,4400.11377,3562.1521,0,0,0,5738.807617,5507.919922,7035.588867,7439.101563,6377.17041,5171.307617,null,138,"potential bp",null,null,1961]
[371.62919834928255,1794.973849,5427.146484,3386.125488,2854.698486,2298.150146,2143.783691,0,3419.530029,1374.809204,0,1724.882813,1295.057861,0,0,0,0,0,1428.05957,0,2685.540283,2043.806519,1617.95166,null,138,"potential bp",null,null,1965]
[386.1859027294197,319.3110962,416108.0313,396500.5625,534236.5,385438.9688,296654.6875,270990.5313,393400.5313,384032.75,306674.625,556701,427917.0625,455221.9688,229855.5,133453.4375,167732.7969,757582.5625,697222.375,770425.75,684412.4375,714247.8125,693038.4375,null,140,"bp",null,1,1967]
[387.18914077680745,317.4906689,72172.47656,66291.375,91706.125,67651.50781,56016.85156,66858.74219,64321.47656,66559.96875,52153.49609,98167.94531,73761.59375,89092.33594,38437.07813,28199.63281,26625.86328,141983.1719,129762.2734,142654.8906,115989.0703,135450.3594,131987.3906,null,140,"bp|C13 isotope #1",null,null,1970]
[804.4191023589206,324.7917153,14579.48926,14581.10645,0,19973.04688,0,0,13467.64453,10727.95996,2240.260498,35205.09375,0,0,19390.95703,0,0,36359.64844,44231.39063,42433.29297,41960.24609,37012.33594,40055.32422,null,140,"potential bp",null,null,1974]
[805.4223006382273,325.7829306,6392.44873,7670.794922,0,9309.773438,0,0,6751.828125,3535.671875,1471.710571,14670.41016,0,0,8346.210938,0,0,17500.31055,15815.94434,17766.54688,18215.82617,16496.70703,18974.7832,"CONTAMINANTDB_0293",140,"potential bp|C13 isotope #1",null,null,1977]
[424.14113644430813,319.1796163,7828.460938,7450.217773,9659.977539,6556.45166,8329.219727,7994.57666,7219.90625,7852.681152,6424.631348,10502.1543,8684,11218.34961,4496.781738,4239.40918,3724.415283,14030.99219,13956.10059,14176.85645,16734.41016,13984.03125,14462.56055,null,140,"2M+K",null,null,1978]
[281.5924419313264,319.4003339,5137.072266,7967.451172,9787.701172,4041.167969,4714.986816,6559.203613,7071.956055,5007.171387,7559.922363,5573.373047,8009.341309,6018.912598,2909.63623,4260.568359,4633.492676,9089.492188,10200.97363,8193.092773,9835.131836,9873.742188,9643.323242,null,140,"fragment?",null,null,1982]
[410.1734960198527,318.1222883,4461.26123,5075.824219,6389.646484,4723.514648,4753.516602,4865.324707,4064.36499,3561.811523,3869.814453,6556.591309,5436.128418,5276.143555,3338.36377,2711.466064,2584.379639,8445.736328,6917.989258,7643.794922,8735.833008,7285.273438,7219.983887,null,140,"2M+Na|C13 isotope #2",null,null,1983]
[159.0237638886763,621.8584459,18682.81836,22427.91406,17358.89063,29012.55469,28272.1875,25838.08789,27718.41992,20604.87695,30231.53711,27693.38477,32533.9707,17478.41406,0,0,0,32621.49023,27335.90039,30687.89844,34497.65234,27584.18164,29609.31445,null,141,"bp|C13 isotope #1",null,null,1987]
[159.0173616864373,626.1629876,4663.396973,4926.257324,3946.89209,7510.912598,6623.405273,5673.506348,6043.449707,5853.04248,6514.475098,7005.983887,7519.728027,3922.704834,0,0,0,6807.632324,6059.994629,7505.503906,7220.029785,6235.391113,5827.62793,null,141,"bp|N15 isotope #1",null,null,1990]
[167.058236915058,1043.179443,78883.875,65266.86719,11331.10547,76447.88281,75915.73438,8244.976563,74823.05469,64717.85156,12931.25586,71151.71094,54893.86328,17435.62695,0,0,0,52367.95313,50532.42969,50459.63281,49965.40234,46583.29688,52548.42969,null,142,"fragment?",null,null,1993]
[276.09575099719945,1045.507772,38697.12109,14858.87305,8453.297852,26211.42188,16999.46094,7874.57666,24951.36523,13674.27539,10371.86426,14865.20313,12507.33594,15598.31738,0,0,0,13878.28223,14935.34863,14524.2373,17013.86914,14311.98438,16223.96484,null,142,"potential bp",null,null,1995]
[283.04562495228265,1045.933892,25277.75,9884.839844,5668.749512,16507.50586,8304.62793,4685.068848,13958.4209,7301.444824,6049.896484,11028.52637,7503.827148,10882.62695,0,0,0,8724.623047,9108.938477,7830.50293,8947.525391,8664.137695,7783.93457,null,142,"2M+ACN+H",null,null,1999]
[201.52269511267232,1047.721124,23233.12695,13625.65918,7038.733887,19458.875,11679.32031,8861.90332,18730.13867,11112.63379,6960.605957,17544.1543,13916.61621,12332.24121,0,0,0,10764.71191,13515.4834,13473.43359,15311.93066,11602.84082,11138.91602,null,142,"fragment?",null,null,2000]
[285.98293178777476,1049.41276,14727.12598,10819.73633,6994.725586,16083.52246,10552.49023,9018.136719,13939.56543,10356.49902,8152.005371,17682.24219,10247.09766,7831.823242,0,0,0,12529.69629,13458.55762,11562.18652,12850.78418,14830.12402,11821.38867,null,142,"potential bp",null,null,2003]
[209.50901824501094,1047.542216,9860.480469,8185.387207,4692.855469,9861.65332,7157.26709,3710.770508,9825.001953,6887.930176,5534.743652,9850.477539,6296.848145,6412.273438,0,0,0,8237.248047,5653.776855,7139.379395,9401.098633,8996.578125,5624.648438,null,142,"fragment?",null,null,2006]
[524.0314882725199,1044.348884,7380.381348,3480.02417,1996.061646,4127.658203,3192.248779,1623.956665,2615.660889,2225.438721,999.7177124,2240.347412,1972.260254,3263.003662,0,0,0,1735.404175,2507.906982,2182.488281,2051.851807,2094.670166,1773.905273,null,142,"potential bp",null,null,2009]
[250.52779259918447,1048.900004,5345.331543,2642.052002,872.3641968,3605.89917,3778.866455,1380.075684,5025.974121,3459.500244,1944.806519,4247.877441,2749.993408,2061.268799,0,0,0,2636.037842,3369.699707,2062.828857,3413.031738,3114.70459,3006.731445,null,142,"potential bp",null,null,2012]
[774.5604132292742,323.7976125,287583.8125,285969.8125,216259.7813,236223.5156,260742.8594,199174.9531,182173.9844,173306.4844,219284.7188,165168.3125,205144.75,294957.8125,0,0,0,121732.6172,59192.25,28939.69141,16968.58008,8674.443359,7886.720703,null,144,"772.54+H2",null,null,2016]
[772.5443165853434,322.8217773,32184.28711,49376.8125,66947.76563,32620.8457,49880.58594,63834.34375,21936.88281,43217.98828,60191.125,26630.36328,43645.91406,85940.28906,0,0,0,19480.99414,11334.80273,7129.058105,4458.306152,2143.78833,2105.650146,null,144,"774.56-H2",null,null,2019]
[788.5398738177537,320.8033329,51044.375,43174.03516,39921.58984,45536.15234,42724.74609,40841.25391,38533.47266,32238.875,39144.68359,37548.17578,31169.51758,52951.20703,0,0,0,26484.74805,12838.79688,7648.712402,5129.169922,2827.05957,3039.696533,null,144,"790.55-H2",null,null,2021]
[837.5512313006215,318.255444,44348.74609,32803.32813,19813.50586,40983.80469,34427.38281,23673.29688,30536.31055,33260.51172,19997.50781,28221.42578,25387.9082,25776.10742,0,0,0,16147.37305,10873.97656,5984.073242,4870.313477,2774.729248,2629.893555,null,144,"839.56-H2",null,null,2022]
[789.5510591790145,322.7576425,28051.1875,22077.04492,8822.479492,24783.98633,20532.55859,9860.390625,20533.30078,15440.50781,0,16213.29492,14584.45215,14121.56152,0,0,0,10122.3291,6343.655273,3340.732178,0,0,0,null,144,"790.55-H2|C13 isotope #1",null,null,2025]
[773.6051712846387,322.8301868,17117.35352,17651.68359,13902.41309,18510.08203,15830.1875,12213.50684,12671.82129,12659.41406,14355.2207,13959.61621,12222.47852,20249.74609,0,0,0,9060.438477,5040.156738,2715.134277,1748.781372,0,0,null,144,"centroid artefact",null,null,2028]
[790.5553963481931,323.175002,14242.21582,11297.4541,4439.697754,11508.79199,7456.305664,5313.249023,8863.956055,6660.053711,4213.529785,6265.064453,6379.433105,5445.402832,0,0,0,5470.413086,2482.856934,1230.326294,0,0,0,null,144,"788.54+H2",null,null,2032]
[802.591890530461,324.4147714,6132.775391,6783.981934,4922.968262,5344.677246,5029.556641,6054.611816,4218.942871,5675.157715,4670.858398,4411.864746,5439.54248,9286.892578,0,0,0,3113.898438,0,0,0,0,0,null,144,"800.57+H2",null,null,2034]
[304.2958888176639,669.9179978,22181.74609,10209.97656,132102.8594,40387.40625,15731.05371,87861.73438,15171.03516,11597.58789,82444.97656,21515.00391,10608.77832,162527.5469,6122.430176,4591.464355,6615.245605,16332.47363,16226.55469,19521.37695,19898.94141,20014.04492,21335.07422,null,145,"bp|C13 isotope #1",null,null,2038]
[282.0627028734973,1452.780004,642527.375,651150.5,687024.875,627269.4375,624152.8125,664871.875,653628.4375,653968.3125,652837.75,655943.3125,658178.5,616302.625,2304.488281,0,0,656520.1875,654246.625,664561.5,713428.625,708035.4375,649327.8125,null,146,"bp",null,1,2041]
[283.06599594976586,1452.527228,44235.51172,48465.38281,36874.21484,48593.04688,40791.51563,41579.40625,49154.71875,40170.60156,42783.55859,46049.87109,45885.52344,40572.98438,0,0,0,46778.85156,46713.69141,43145.82813,46248.10547,46615.91797,41256.07031,null,146,"bp|C13 isotope #1",null,null,2044]
[187.03560203847664,1446.33332,36310.24609,34302.25781,39065.74609,38898.45703,33512.21484,33485.96094,34076.78125,32732.01172,36402.54297,37601.38281,28838.55273,27689.42578,0,0,0,45979.08984,30491.1582,29870.04883,43569.69141,35151.66797,34311.65625,null,146,"fragment?",null,null,2045]
[728.5834085961786,508.9151137,146506.3281,163884.4375,142437.7344,89443,165094.3594,182877.4844,125994.9609,143026.8125,180947.6719,88536.14844,147158.4219,223007.7656,0,0,0,78474.25781,79878.47656,82622.8125,61780.29688,45808.54688,47747.23438,null,147,"double bond",null,null,2049]
[732.6059667846964,508.2969445,43650.0625,38123.41016,46865.09766,25286.62695,43225.51172,50503.55078,31923.20313,33363.02344,61621.4375,24429.7793,40052.39063,64198.10156,0,0,0,19785.52148,19108.74414,11133.91113,8201.027344,6604.046875,5022.936035,null,147,"729.59+H2|C13 isotope #1",null,null,2051]
[356.2943681516219,510.4411621,25308.98633,33932.23438,22779.01758,10437.10352,13364.30762,18600.54492,10112.71484,12532.75195,15114.71582,9513.613281,19372.83203,16163.05273,382.3119812,0,0,10644.94922,11446.26953,7165.660645,5886.725586,2884.382813,2753.666504,null,147,"fragment?",null,null,2054]
[752.5813391594482,504.6146664,7750.169434,8563.532227,14080.03516,4683.947754,10218.9541,13556.88086,7375.104492,10901.84766,13872.53906,4924.459961,12957.81055,13184.9082,0,0,0,5000.257813,5825.63916,6147.90918,5777.484863,5233.28125,5677.891602,null,147,"2M+Na",null,null,2057]
[783.5781579567625,491.4830543,397295.625,343741.5938,339438.3125,399358.2188,330521.7813,384925.8438,217304.2344,286021.0938,390337.5938,370827.5625,209397.0156,306263.25,0,0,0,283024.125,189065.8594,190094.8906,141657.0313,120116.7344,114585.9297,null,148,"double bond",null,null,2060]
[93.03783479330119,1649.023321,641095.25,645030.125,646314.0625,644602.875,598971.8125,626618.5625,619706.4375,639242.5625,660318.0625,599497.4375,650813.5625,670171.375,655899.5625,710139.8125,702565.5625,623536.4375,625372.5,651356.9375,692039.6875,661053.0625,648070.875,null,149,"bp",null,1,2063]
[472.1390736627437,268.6386181,46521.46094,26609.35156,33317.08594,59711.05078,28036.4375,27331.96094,55435.66016,35451.89063,27657.56836,61497.44922,41215.42188,30462.15039,18907.20898,21241.09375,16418.5957,196413.2969,184031.7344,164051.1875,188452.8594,138253.2656,164342.7344,null,150,"2M+Na",null,null,2066]
[451.1604703460126,267.3951881,35738.22266,19772.69141,16556.13281,41895.82813,18977.57422,14075.40918,35228.89453,21660.14453,11205.74316,45412.60938,19710.19531,19195.27734,11269.74902,12787.4209,9432.839844,139642.3594,123983.6641,130683.3984,142161.4375,125607.8359,146183.1875,null,150,"bp|C13 isotope #1",null,null,2067]
[473.1425006425679,268.0927589,8698.213867,5799.61084,5717.785156,12089.15332,5697.756836,5044.74707,10275.97852,8173.52002,5182.73877,10939.34082,8005.318359,6248.647949,4432.290039,3996.178223,3282.397949,32074.04688,32553.64648,27024.70313,28764.01172,21197.20898,26360.29688,null,150,"2M+Na|C13 isotope #1",null,null,2070]
[293.5664757395003,267.6471369,2616.869873,1345.268555,1286.664917,2468.044189,1100.724487,1238.36853,2752.867432,2224.104736,1238.701782,2447.362793,1535.386475,1078.929932,2122.031982,3065.272461,2441.208252,9000.894531,11069.48926,12677.26074,15588.80664,12904.22656,19052.75586,null,150,"fragment?",null,null,2073]
[488.1129947720196,268.0374291,2565.626221,1976.271484,2309.729004,3713.239014,2176.666504,2442.800293,3777.928467,2497.685303,2065.188721,4588.214844,2666.068848,2547.252197,864.0576782,901.3023682,642.3144531,11256.09863,9639.575195,8195.030273,8316.080078,4516.67334,6531.20166,null,150,"2M+K",null,null,2076]
[494.12103269006366,267.4937105,2199.251465,1652.979614,1198.341187,2598.560303,1393.767822,1370.371826,2062.115967,1814.312866,1149.992676,3086.662354,2101.74707,1766.238037,3011.003174,3302.925049,2122.54834,6176.878418,5614.980957,5360.237793,6305.030762,6322.354492,6259.871094,null,150,"potential bp",null,null,2079]
[158.02055613502566,598.9998972,345088.625,431999.7813,396373.9688,536373.25,558214.5,562469.0625,519299.0938,510936.3438,639127.9375,538897.9375,708984.75,167134.75,2067.048584,0,0,646158,577140.1875,624791.375,709328.25,605796.6875,601692.8125,null,151,"bp",null,1,2083]
[199.04689422030106,606.175944,14523.70801,19473.09766,16191.02246,22549.76953,24245.35352,19702.17383,23903.33594,19970.06055,23333.33984,21391.91797,31690.23242,16587.63086,0,0,0,26306.22852,25652.46094,26535.10156,28340.06836,24017.78711,23553.14063,null,151,"2M+ACN+H",null,null,2086]
[114.00989072498854,601.3011416,10570.34863,15143.22363,26489.40039,15192.94727,18907.83398,19446.73047,16648.23242,15489.21973,18629.20898,13670.61523,14166,16553.19531,1969.893799,3071.208252,2864.554932,14874.94043,18863.50781,20075.07227,23608.60938,23515.70117,16543.81641,null,151,"fragment?",null,null,2088]
[159.01746838647463,590.4570584,2566.916992,5012.578613,3916.297119,4982.925293,5701.227539,5272.347656,6262.428223,5689.385742,6673.515137,5497.221191,7593.009766,1473.879517,0,0,0,7828.745605,5642.54541,5888.345215,8853.938477,8422.594727,5795.5,null,151,"bp|N15 isotope #1",null,null,2089]
[212.01102071070778,2260.213821,257364.5938,244416.1719,263414.5625,276440.875,263915.3438,303474.9688,251334.7031,267386.7188,311659.625,306357.125,290362.25,251150.7969,296863.2188,257919.9375,268766.875,256315.6406,268074.5625,273528.9375,291297.5938,273231.0313,249464.1563,null,153,"potential bp",null,null,2092]
[121.06405318481205,2004.966098,58953.07031,40700.81641,34946.18359,50649.29688,41122.91797,20545.41016,49057.82031,56693.01953,50920.96094,71533.26563,66983.85938,59877.69531,0,0,0,56107.09766,38774.91406,64017.32031,71231.21875,73546.32031,61279.14063,null,154,"fragment?",null,null,2096]
[266.10022313607226,2005.140564,15788.88086,12486.22266,11640.83398,14130.3584,13715.72363,6728.48291,16444.63672,20397.99414,13129.86816,20695.77148,19751.32617,16282.21094,0,0,0,17073.33984,11756.15234,19915.25195,20134.70117,18160.83398,17278.98242,null,154,"halogen (F) exchange (hydroxy)",null,null,2099]
[139.0745679398562,2004.312492,2811.860352,2762.417725,2502.876221,4495.928223,1772.273438,0,2182.659668,3097.336182,3278.5271,8189.921387,7880.375488,2299.638672,0,0,0,6898.680664,0,6376.779785,8893.641602,9633.666016,7634.425781,null,154,"fragment?",null,null,2101]
[145.15800651319512,2061.804532,436208.7188,482051.4063,275592.8125,0,529825.6875,469588.6563,410372.9688,285987.5625,0,0,0,229177.25,323248.5938,194482.4688,0,0,675692.9375,0,0,0,0,null,156,"bp",null,1,2105]
[189.11934562139805,1030.798333,15576.10352,23737.61133,26404.42383,14702.91309,34677.57813,27640.41211,20415.83789,39304.02344,26321.38086,31845.7793,47356.22266,33161.03516,0,0,0,17741.56641,21681.66406,21052.01367,22880.05078,25136.92383,26049.74219,null,157,"bp|C13 isotope #1",null,null,2108]
[252.08447367541945,1026.149438,14459.46387,23140.56836,21303.63672,10394.74414,20135.4043,20385.46289,11192.50781,22503.89844,19523.79102,9849.678711,22314.42578,28836.97461,0,0,0,10671.05078,11454.66113,10965.25391,11896.91211,11424.84961,13738.60059,null,157,"potential bp",null,null,2109]
[293.0802464002931,1027.406114,3560.381592,6724.945313,5970.081055,2982.803955,4490.225586,6676.188477,2637.165771,4913.871094,6433.534668,3405.344971,5806.13916,7326.354004,0,0,0,3371.537598,4018.34668,3306.236328,3632.507813,2395.734619,2741.017578,null,157,"potential bp",null,null,2112]
[733.5630165382539,472.4227244,116261.6328,159028.5156,22613.86523,78205.78125,110115.375,23516.29492,132036.5781,111665.4141,20391.15039,75099.125,96722.75,42132.10938,0,0,0,63049.22266,98983.45313,61299.44141,38101.1875,22091.84375,18758.21875,null,158,"fragment?",null,null,2116]
[253.15385638712164,1058.582221,2226.211914,97134.89844,278155.625,1444.354858,149178.0938,103708.0156,2487.024902,139320.25,423023.4688,1902.986328,119390.0391,632860.875,0,0,0,74944.32813,81964.16406,84171.1875,93159.33594,97266.03125,88788.79688,null,160,"bp",null,1,2118]
[150.0281350188205,2436.938593,552132.875,503191.6563,510100.75,552879.375,544266.25,530239.4375,581730.3125,540815.0625,529325.4375,624366.8125,551960.5,546969,630919.8125,629431.8125,572577.75,577373.9375,562219.875,548924.3125,615917.875,551418.0625,551942.25,null,161,"bp",null,1,2121]
[152.0255661052465,2194.239548,568417.875,527693.875,525842.625,600222.25,569213.625,510319.7188,545243.375,531028.6875,514685.5313,495411.875,528075.6875,490867.0938,585003.9375,538699.5,514604.6875,541109.625,529402.9375,558397.8125,542303.375,513619.8125,506898.25,null,164,"bp",null,1,2124]
[720.5778470838248,527.844947,595559.4375,446188.4375,240161.0469,356461.6875,398255.1563,270177.9375,421975.1563,370740.4688,264027.4063,422471.6563,362801.1875,267974.5938,0,0,0,230403.7344,291131.1875,210295.5313,148947.4688,110790.2031,82904.17969,null,165,"bp",null,1,2127]
[706.5625824423822,532.2896593,40090.19922,25007.06641,13957.94141,25248.73633,27743.69531,15750.17188,30816.54102,27215.39844,15977.54004,31593.17773,22662.48438,16718.50195,0,0,0,19840.55664,19462.88086,18413.4668,16507.64648,12895.46094,9529.464844,null,165,"methylation (-H2O)",null,null,2130]
[720.6251658081611,528.1266106,24878.64063,18706.60156,10458.89258,18445.45703,17888.0293,14717.77539,17573.69141,19218.53125,12919.21094,18718.80859,19451.85742,16966.55273,0,0,0,10940.72559,18286.10352,9250.5625,8089.42041,5560.589844,5987.725098,null,165,"centroid artefact",null,null,2131]
[721.632301305047,527.0113322,11482.6875,8904.976563,4618.896484,8520.516602,8585.032227,5791.572266,9356.950195,7101.424316,6224.516602,9138.361328,8580.913086,6880.479492,0,0,0,5176.361816,6011.682617,4805.96582,2896.74585,2124.687988,1550.375977,null,165,"potential bp",null,null,2134]
[407.76210005842603,531.683943,6226.64502,7528.335449,7700.134277,5424.713379,6851.602539,7154.873047,9339.264648,6800.339844,6069.567383,8729.53418,6283.745605,2585.79126,0,0,0,5837.937988,7959.221191,5182.858398,5870.931641,4009.588379,2113.948242,null,165,"fragment?",null,null,2137]
[175.0113417496393,522.7340012,5422.755859,4564.525391,0,2426.69873,1700.999146,0,2710.104004,0,0,2784.64209,3587.511963,0,0,0,0,0,2092.067871,0,0,0,0,null,165,"fragment?",null,null,2140]
[366.328825251168,309.5078506,203450.3906,173959.1406,19010.04102,173599.5313,179696,18303.42188,237459.7344,133702.2031,14969.73535,86762.89063,122903.3047,13833.90527,2339.056396,952.5941162,0,53990.62891,68716.65625,87696,77918.75781,71785.98438,58562.77344,null,167,"fragment?",null,null,2143]
[367.3320124451912,309.17633060000003,54625.96094,47386.23047,4694.190918,45090.13281,47599.85547,5235.383789,54465.57813,40576.97266,4396.864258,27312.1543,36550.25781,5159.290527,0,0,0,13858.37402,17446.32031,27160.11133,23039.52539,18282.67773,16766.01953,null,167,"fragment?|C13 isotope #1",null,null,2146]
[402.3413037288215,310.24343,19027.29297,17530.20898,0,20221.7793,15558.19531,0,15564.21973,12921.91992,0,6936.183105,6108.052246,0,0,0,0,7498.320313,12213.75977,16403.41016,11660.11133,9402.708008,6777.008789,null,167,"399.32+H2|C13 isotope #1",null,null,2150]
[371.31177914732183,304.6228012,10004.25684,5552.611816,1157.627686,9463.447266,5951.099609,1400.332764,15000.43945,6909.67334,2522.383057,9308.368164,5105.622559,0,1905.223022,1196.13623,674.8961792,6918.868652,7080.990234,4743.811523,6247.0625,6019.138184,5056.809082,null,167,"fragment?|C13 isotope #1",null,null,2153]
[414.3129542055549,314.585612,6838.453613,10950.89746,6223.46875,12884.46973,10286.02246,5073.277344,13093.7793,6809.523438,2682.944092,6214.120117,6847.930176,3233.318115,0,0,0,4644.788086,7132.880859,6512.594727,6746.337891,8012.731445,5076.441895,null,167,"416.33-H2",null,null,2155]
[396.303249533908,310.5401978,12558.80371,5341.424805,2946.789063,7628.445313,7560.92041,0,7899.10498,5031.482422,0,3156.311523,3393.628174,0,0,0,0,3188.541504,3434.432129,4278.459961,2710.819824,3184.967041,2340.569336,null,167,"398.32-H2",null,null,2156]
[417.3322216891334,311.1466866,6465.132813,6241.90918,2620.061279,7408.407227,6809.896484,3508.901855,7282.097168,6047.019043,0,3176.026611,4304.955566,0,0,0,0,3248.600586,3885.980957,6411.177246,3761.020996,4468.398438,3771.023193,null,167,"414.31+H2|C13 isotope #1",null,null,2159]
[396.2512220300794,323.0764291,217523.6094,176098.6563,6778.179688,275715.5625,1855.174927,3787.826416,200874.0625,166789.1563,27921.44336,344050.875,2305.369141,7487.772461,338218.625,3985.396729,1188.071655,249596.5938,254670.375,240228.7031,241617.1875,260341.7969,253859.1094,null,168,"394.24+H2",null,null,2163]
[341.192034706805,322.7726661,57965.98438,46531.86719,2393.106201,76386.64844,0,1335.174927,50899.52344,38658.94922,7772.723633,83818.4375,0,2537.831543,112259.7422,1409.87915,0,65503.61328,65007.94531,64030.62109,69817.15625,62785.99219,70627.78125,null,168,"bp|C13 isotope #1",null,null,2166]
[397.2545652052272,323.8954719,45350.0625,37566.89453,1521.38208,55700.13281,0,0,40238.60547,32163.34961,4903.651855,68245.13281,0,2168.55835,70055.01563,791.7496338,0,48358.1875,53095.52734,47104.625,47131.53125,48724.64453,49171.74219,null,168,"394.24+H2|C13 isotope #1",null,null,2168]
[322.1781027185456,325.0591927,19973.16211,14320.69434,1370.538696,22617.60156,0,0,17974.1543,13192.89941,2811.870605,23879.60547,0,0,32158.10938,1412.861084,0,19411.10742,19059.99219,18453.80859,24827.71875,16919.60547,19482.48828,null,168,"minus h2o",null,null,2172]
[434.2067861828969,327.9467882,13561.02832,11494.71973,0,18563.16406,0,0,13870.3916,11334.67285,2488.750732,19441.73047,0,0,18787.96875,0,0,16817.54297,20314.44531,15806.90723,18393.76172,14560.17969,15786.20801,null,168,"potential bp",null,null,2175]
[266.11595323437746,326.1548593,10656.59277,8124.54541,0,13524.44922,0,0,11050.12012,8467.916016,2211.395264,19778.59766,0,0,18468.51172,0,0,13483.61621,12671.47754,13485.18164,12014.57715,14931.75879,12788.08789,null,168,"fragment?",null,null,2176]
[420.23899158166967,326.0142888,7141.239746,8147.527832,0,9887.569336,0,0,6688.755859,6253.589844,1461.172119,9912.310547,0,0,12404.67188,0,0,10755.94824,7994.052734,8071.61084,9470.114258,7026.969238,8484.355469,null,168,"416.22+H2|C13 isotope #2",null,null,2179]
[416.2172830446162,325.2002975,6221.929688,6351.23584,1312.862549,9691.535156,0,1533.321777,7149.310059,5476.47998,4259.705566,8343.138672,1210.821411,1885.687378,8800.520508,1423.807007,511.0661011,7740.111816,8723.100586,8478.938477,9103.142578,6563.631836,7751.09082,null,168,"418.23-H2",null,null,2181]
[78.01060175692841,2464.549061,71069.20313,69925.83594,66767.88281,69789.85156,65012.20313,72727.35156,75286,57576.84766,72710.25781,64512.78906,86893.48438,73531.14063,62370.61328,82737.20313,70877.42188,59032.47656,69236.99219,63030.46484,69245.9375,65241.17188,68699.67969,null,169,"fragment?",null,null,2185]
[886.6265820807387,447.2497762,34407.28906,135233.4219,58045.73438,17637.37891,81004.04688,65840.60938,28860.61719,102292.6406,54542.59766,14503.55762,84399.55469,60270.45313,0,0,0,25540.96289,35355.57813,21886.00391,15084.78125,10783.42285,7184.377441,null,170,"888.64-H2",null,null,2188]
[129.1518190162786,750.3005662,153153.3125,100097.5,110247.0156,106082.7109,82822.16406,79033.11719,159010.5313,88674.45313,72002.50781,215152.5313,85096.30469,79818.51563,43436.38672,49964.91406,46504.07813,425385.0938,495028.25,519299.7188,563331.6875,537747.5,510420.0625,"CONTAMINANTDB_0033",172,"bp",null,1,2192]
[124.97906021230882,40.75278536,492635.4375,494162.6563,500771.0625,494384.3438,477427.0938,490327.0938,475369.4375,451002.3125,487927.6563,503307.8125,491868.0938,509858.5,516030.125,545142.125,518715.5313,493442.9063,497442.8125,501175.3125,559401.0625,528636.625,518959.9688,null,173,"bp",null,1,2194]
[152.02550600522315,36.98884115,30804.25586,32249.46289,34434.53125,32858.51563,31023.05469,31964.83984,33248.98047,30783.64844,38737.5625,34014.07813,36012.80859,30228.74805,33220.08203,35909.33984,33569.35156,32263.23047,31366.17188,30974.86328,36273.50781,34368.83984,35350.66016,null,173,"potential bp",null,null,2197]
[147.01119959089445,34.05742859,30922.63672,25764.75977,31242.54883,27242.44531,32302.10938,29162.06055,33955.09766,33567.40234,32938.12109,33574.62109,31554.71289,31651.51367,32384.86523,34668.39063,32238.82227,32493.56445,31373.56641,32128.27539,34055.84766,34515.85547,31319.87305,null,173,"potential bp",null,null,2198]
[173.9776021798286,35.51788836,13692.96094,14333.68457,13715.14355,13807.26465,15573.68848,17863.91211,13688.41211,15152.25293,15610.40625,17329.16016,15714.36035,12447.97852,15868.20215,15683.67383,14941.8252,18686.27734,14970.32031,14388.4082,16613.14648,16706.91406,13991.93359,null,173,"potential bp",null,null,2201]
[731.5473485030207,471.8216129,280689.9375,551842.3125,206443.7188,163299.6875,494184.4063,161877.5625,191733.1094,392664.5313,129008.25,73998.21875,201255.9375,59756.13672,0,0,0,182851.7031,276358.125,231988.3438,181949.7344,114784.1016,133584.7813,null,175,"bp",null,1,2205]
[703.5159312323731,473.7880626,27298.16406,89565.44531,25358.84766,10100.82129,71221.28906,18937.36914,9283.292969,56840.10156,15620.89746,0,25901.07813,15070.61914,0,0,0,15327.0791,23118.66406,19651.48633,25421.00195,16653.1582,16457.86133,null,175,"705.53-H2",null,null,2207]
[719.547842814814,473.1552335,17564.72461,23142.47461,0,6344.249512,13471.95508,0,13086.01563,16845.91602,0,8282.404297,11526.51953,0,0,0,0,5802.247559,8404.12793,7962.407227,5104.67627,0,2911.409424,null,175,"fragment?",null,null,2210]
[829.5615238023033,393.4230516,394914.25,371757.7188,158420.5469,280510.5625,257355.5156,208460.0625,230361.8281,326844.0313,157756.9844,247555.7344,193427.1406,306653.4688,0,0,0,128856.4609,140514.9844,178172.6563,106340.5313,108584.3281,97802.94531,null,177,"fragment?",null,null,2214]
[158.06915165228662,1194.57057,13759.30566,19061.20117,94733.88281,9170.800781,25477.70508,71984.01563,13960.88184,26919.60742,119660.6172,9484.620117,18589.31055,144631.2969,0,0,0,21400.52734,21808.94336,30098.62695,29826.94141,28092.49023,31790.58398,null,178,"minus nh3",null,null,2217]
[176.09893972685813,1194.042223,3549.47876,3668.038818,14994.07715,1937.981567,6036.959473,12411.36523,3210.196533,4802.338379,22486.45898,3347.568604,4614.512207,25435.95117,0,0,0,4833.122559,5278.838379,5067.334473,7199.995605,5129.22998,5481.581055,null,178,"bp|C13 isotope #1",null,null,2220]
[122.04151999547439,2374.120013,506674.5625,483275.125,521895.8125,490430.4063,482081.875,483467.9688,480602.875,481117.3438,463789.7188,516217.125,480748.0625,538679.25,494905.4688,519131.1563,539384.75,446811.4375,432881.3125,425529.3125,465449.8438,487595.625,445932.9688,null,179,"bp",null,1,2222]
[207.03214325153874,2381.139056,266963.7188,249377.6719,243631.7656,239966.0469,248775.125,263165.1875,242100.2656,223224.1719,258565.5313,250022.5156,236467.9844,322470.2813,248054.25,220829.3281,212737.5625,249236.4063,232179.8281,259610.4688,261834.2031,232192.3594,211787.5,null,179,"potential bp",null,null,2223]
[260.13725555057465,896.7800022,3429.318115,86715.70313,28027.15234,3629.299805,84157.40625,24581.33789,3043.44751,92588.97656,271268.9375,3718.581299,92623.76563,521299.3125,0,0,0,72957.20313,76000.91406,70005.82031,59986.64844,59962.60938,57871.35547,null,183,"bp",null,1,2227]
[269.18506359715747,896.448923,0,7335.519043,4018.012451,0,14105.54785,0,0,12198.72656,6721.712891,0,8548.076172,65910.76563,0,0,0,7981.967773,6461.907227,8222.111328,8049.476074,8842.424805,8400.875977,null,183,"potential bp",null,null,2230]
[105.94332621296756,1321.062384,449106.3438,374123.5625,305262.4063,379664.5625,398455.5,296015.4688,391379.2188,406639.375,299375.2813,329883.6875,320298.875,306219.875,10594.5918,15353.4209,16736,305994.4063,334441.9063,355086.5625,384162.5625,389881.6875,358011.625,null,184,"fragment?",null,null,2233]
[309.90556025440384,1327.278564,195213.5469,174466.3906,133436.7031,171233.0469,184861.6719,130492.4375,200522.3906,177958.6406,143350.8281,164891.4219,160861.2344,137746.8906,3315.737305,3885.279297,4502.033691,167603.8281,161612.5313,175763.8594,176017.2188,178565,180291.4375,null,184,"sodium-formate",null,null,2236]
[513.8679062791307,1322.921122,73406.88281,67595.69531,49542.78125,66019.34375,78458.61719,44893.67188,77552.53125,76619.07031,57920.24609,64908.0625,61762.47266,64620.66797,0,0,0,65545.71875,72729.23438,70844.32031,71800.5625,78947.5,75730.34375,null,184,"potential bp",null,null,2239]
[649.8428523642631,1324.882772,41288.83984,36739.44531,27776.69727,35763.26172,44011.55078,20665.97852,45949.38672,43719.47266,30489.67969,35484.03125,34793.62109,35595.08203,0,0,0,36571.87891,39523.44141,36498.82422,41011.09766,41356.97266,40367.20313,null,184,"potential bp",null,null,2242]
[717.8303474105452,1325.312792,30630.88672,25670.79297,18640.79492,24384.92188,33941.37109,15183.94629,32598.58203,31421.49414,20792.99805,24506.16016,24948.32227,28718.82813,0,0,0,27213.08398,32438.21094,28688.40625,29625.0918,30734.44141,29705.83398,null,184,"potential bp",null,null,2243]
[665.8168115688305,1319.571106,22958.80078,19512.73438,12319.27832,15506.37891,20621.88672,10875.69141,20915.3418,18988.18164,13156.1084,15410.29199,15952.70215,16578.61328,0,0,0,15496.22852,16475.48633,15471.2334,20339.38477,16090.11719,16206.0918,null,184,"potential bp",null,null,2246]
[733.8045455211333,1321.627218,18748.65039,16532.91211,8796.586914,16218.81445,15984.75,7876.741699,17173.93945,13679.56348,9202.325195,12767.67773,12544.69922,12625.43359,0,0,0,11282.02832,11069.95898,13543.58594,15077.18848,13064.85742,13880.4541,null,184,"potential bp",null,null,2249]
[801.7921833840674,1322.321092,12971.06836,9671.298828,5827.506348,11464.64941,11512.2832,4636.584961,11619.65332,10428.54395,6040.175293,8115.474121,7727.940918,9526.257813,0,0,0,8410.494141,9079.452148,9030.014648,8895.451172,9286.34668,8629.171875,null,184,"potential bp",null,null,2252]
[869.7793178212607,1322.569438,8249.198242,7548.835938,4790.168457,7703.375977,7601.46582,2869.36499,8949.96875,7843.640137,4549.849609,5845.599121,5528.243164,5681.018555,0,0,0,6172.112305,6232.891602,6119.558105,6248.841309,6818.582031,7236.294922,null,184,"potential bp",null,null,2255]
[514.8712518093911,1324.536106,5478.460938,5128.800781,3310.702881,5744.46582,6841.663086,3149.44458,6456.356445,5059.874512,3983.515137,5034.464355,4866.594238,4877.96875,0,0,0,4099.17041,4965.400391,5719.347168,6202.757813,5273.280762,4683.651367,null,184,"potential bp|C13 isotope #1",null,null,2259]
[439.8629735210949,1322.383911,5621.129395,5567.292969,5750.333984,5248.672363,5798.598145,5449.746094,5557.007324,6309.251465,5524.872559,4945.584961,5957.023926,5099.428223,0,0,0,5807.112793,5203.491699,5966.606445,5270.857422,5391.394531,5293.518066,null,184,"potential bp",null,null,2261]
[83.90390066532518,1318.593152,6210.726074,4020.662598,3026.462646,4825.463379,4471.54541,3262.117432,4799.748047,4521.812012,2524.356445,3867.876953,3804.97998,3155.286621,0,0,445.9702454,3725.911133,4571.098145,4235.462402,4358.469727,4707.158691,4606.86377,null,184,"fragment?",null,null,2262]
[197.08015656527942,868.8765869,293815.0938,188752.5781,19796.19727,185137.0781,440103.1563,0,494998.5313,377781.5625,71063.11719,195053.0313,175789.1719,106551.8203,0,0,0,174666.25,164488.1719,195011.4844,265159.4375,353733.6875,334813.9688,null,185,"bp",null,1,2265]
[89.96936985212035,1464.403332,237943.125,258927.6719,292441.4688,213384.8906,249710.7188,312970.5313,230512.0625,232603.8906,252521.4375,206967.9219,264744.2813,213312.3281,441136.125,482797.6563,476186.5,207544.125,265429.375,261156.8281,296191.1563,261600.7188,230211.75,null,186,"bp",null,1,2268]
[167.00889010005434,2239.199044,371831.0625,428332.5625,369775.9375,376424.2188,366079.9375,366083.625,410066.0625,421590.0313,393169.3438,340910.3438,373394,417294.4375,467702.0313,477828.0625,394828.2188,380291.8125,387194.3438,415276.0625,422001.7188,425648.7188,415387.9375,null,188,"bp",null,1,2272]
[145.97313135743232,746.544576,173696.2031,164795.9531,200995.2813,179485.7813,195136.1875,177103.0313,223123.8125,187038.9219,182077.1563,177149.2969,203252.2969,172754.5156,122452.5781,136535.6875,113605.7031,199832.4219,193607.625,200773.0156,194186.1875,165082.5313,161727.5625,null,189,"potential bp",null,null,2274]
[191.1522419718154,1025.370478,157499.3438,135333.375,219039.0469,189759,77096.08594,241583.375,144247.8906,98528.75,74732.83594,193986.8281,126833.1953,82715.79688,457714.5,442269.1875,451806.3438,338645.2813,287091,315532.8125,335816,329738.625,324755.2813,null,191,"bp",null,1,2277]
[235.11487557028843,1086.67,0,8061.230957,21005.64063,0,9798.209961,17812.22656,0,12631.77734,25039.60547,0,7410.941895,40887.30859,0,0,0,5998.182129,5788.515137,5363.505371,6202.68457,7527.729004,8170.294922,null,192,"bp|C13 isotope #1",null,null,2281]
[770.6015363595607,387.9737621,433892.5313,361846.4063,345096.1563,110535.9844,352687.2188,454326.3438,217511.5313,315686.75,372175.2813,124713.4375,292523.4375,358294.1875,0,0,0,42118.75,46443.54297,32939.67969,13085.71777,0,6826.57373,null,193,"bp",null,1,2284]
[89.51863891169184,2456.562395,418664.9375,414566.1875,370445.6563,409885.1875,417700.7813,419774.75,406623.8125,420373.8438,439037.625,422581.8125,429346.5313,396189.2813,441900.6875,446345.2813,452597.8125,420690.6563,414345.3438,411947.1563,424147.9063,411389.2813,415041.2188,null,194,"bp",null,1,2285]
[88.10005191907311,2150.501126,297328.625,275949.4063,228478.3438,179454.8906,220100.0313,177772.7656,83311.95313,148901.7031,162432.125,4962.17627,33351.8125,86597.75781,0,0,0,125912.0313,111045.4063,127732.8516,145125.5469,149148.5625,126614.4531,null,195,"2M+NH3",null,null,2287]
[89.10336002071253,2152.51622,8282.851563,7453.791016,6191.07959,4955.913574,5880.997559,5679.67041,3378.250488,4986.937012,4739.842773,0,0,3378.096436,0,0,0,3880.430908,3922.884033,3862.458008,4895.691895,3782.003662,3312.341797,null,195,"2M+NH3|C13 isotope #1",null,null,2290]
[218.09624929363096,1416.653326,11989.2627,7483.068359,13541.37695,9080.919922,9334.599609,10272.62598,11500.14941,10459.16895,9537.924805,10403.00293,13899.29883,11018.77441,24337.64844,25347.36328,25985.16406,9347.18457,9342.033203,12212.60547,10988.79688,10332.55762,12696.76367,null,196,"bp|C13 isotope #1",null,null,2294]
[188.59961332814743,2265.250965,325569.8125,244516.2344,225178.4063,273472.1875,306238.5938,241510.6094,255640.6563,262821.5,284100.3438,304761.2188,266215.0313,261230.5781,328755.625,421481.125,281449.4375,286004.2188,296179.7188,248622.3281,415491.375,273765.1875,346498.4688,null,197,"potential bp",null,null,2297]
[212.01102521070803,2271.376209,242232.0625,244416.1719,246742.7344,276440.875,263915.3438,303474.9688,224491.0625,280445.5938,311659.625,306357.125,290362.25,247579.6875,296863.2188,259564.2344,240450.4531,256315.6406,268074.5625,273528.9375,291297.5938,273231.0313,249464.1563,null,197,"potential bp",null,null,2300]
[539.5298346451848,307.5980835,443605.1563,223235.1563,140559.3125,398587.6563,185464.7656,14429.95313,174811.4844,116957.1875,0,0,0,0,0,0,0,157797.6563,117781.1328,12277.5918,12422.4209,0,0,null,198,"bp",null,1,2303]
[576.5115154279512,303.2945731,23541.07617,18900.73242,8534.527344,19864.12305,18940.62305,8581.219727,25931.79492,15887.7207,7760.663086,14713.51465,14504.99023,6127.784668,2008.750366,2372.991943,2381.601318,9564.881836,8505.990234,6768.808594,4968.38916,4482.925293,3019.83667,null,198,"potential bp",null,null,2306]
[567.5615719888401,308.9694163,22368.38672,12429.83398,13814.99707,19657.40039,13987.83984,0,18239.69531,10518.96777,0,8627.271484,6243.266113,10501.05859,0,0,0,7001.479492,5409.118652,0,0,0,0,null,198,"natural alkane chains",null,null,2307]
[339.2856007377508,304.5588664,10313.57715,3468.664551,2902.168457,8901.351563,4857.833496,3229.991943,6079.612793,2512.617432,1620.511963,3817.088135,2204.356689,2464.69043,0,0,0,2887.696533,2266.894531,1209.687256,0,0,0,null,198,"fragment?",null,null,2310]
[181.97798070779288,141.9116676,299186.5625,352896.3125,361866.4688,443376.75,351339,370334.5938,339297.9375,303671.25,305231.6563,430041.125,355680.0625,418135.5313,429378.4688,384552.375,357017.0625,441589.25,366129.1875,356416.3125,380031.4063,373246.6563,330395.0625,null,199,"bp",null,1,2313]
[153.98296115500506,145.2161938,66604.89844,75193.16406,82680.85938,87687.38281,72422.48438,74424.92969,76585.13281,68058.38281,65362.34766,94498.80469,78042.85156,90638.40625,87032.375,83125.53125,78598.46094,87008.46875,77718.78906,78399.14844,83797.63281,77204.32813,73358.54688,null,199,"carbon monoxide",null,null,2316]
[194.98617867126515,141.3355248,31978.07617,41830.75,42313.98438,46204.07031,42164.19141,41545.47266,42447.92969,33057.78516,32700.13867,50538.5,43035.46094,45689.11719,50679.55859,43284.25,44747.84766,46436.35547,42858.14453,41389.65234,39680.17578,42242.58203,36406.80859,null,199,"potential bp",null,null,2319]
[107.01571480363292,144.4895703,9520.235352,15271.55078,13801.88672,17160.5957,13001.48828,7689.415039,13742.85938,9806.729492,12010.3457,14155.34668,14916.39844,13910.77051,14659.70703,15837.3291,14758.16211,15084.81543,15275.93066,17944.10547,16415.69141,17394.67383,15686.8623,null,199,"fragment?",null,null,2323]
[142.98970368116986,2499.791446,378062.1875,391470.3438,387844.3125,395740.625,370965.9375,398916.6563,365599.7813,373351.0313,384059.8125,400514.4375,381411.875,371373.625,386569.875,412786.4688,386592.2813,387201.5,391917.2188,370242.875,440941.9063,378662.5313,360148.6563,null,200,"bp",null,1,2326]
[121.53990423376645,1192.327137,275989.7188,297707.6563,305213.5625,286162.0313,273666.4688,317106.8438,311063.125,289197.0313,328517.1563,289806.25,327967.4063,302779.9063,399841.875,437620.2813,440042.9688,306317.75,318702.7813,318804.9688,349993.4063,344587.3438,346236.6875,null,202,"bp",null,1,2328]
[93.03783056329888,1193.296172,211878.3906,227381.3281,243492.1719,237879.8125,217510.0625,249952.7813,244765.7969,225318.2813,241406.2031,234433,240943.2344,227293.6719,296302.625,339659.125,313964.25,232770.7031,237661.1094,244724.7969,290575.0625,272782.4063,246126.8906,null,202,"fragment?",null,null,2329]
[187.0277232369829,1114.39723,5750.074219,4778.348145,13072.50488,5343.978516,6664.010742,9696.228516,4036.559082,6265.350586,13434.39453,2743.661133,4668.805664,15260.23438,0,0,0,4409.319336,5561.083496,5198.953125,4582.902344,5050.881836,5600.572266,null,203,"fragment?",null,null,2332]
[207.03212545153724,2413.831903,194874.125,170150.5938,180101.875,162455.4219,116892.3359,131078.8438,195550.75,161297.4219,149767.75,182516.5313,172633.9063,177666.2344,190060.7969,168227.0156,183003.2813,186270.2969,166265.6094,175640.8594,161567.0781,175346.8438,158656.875,null,204,"potential bp",null,null,2335]
[654.5585124566444,262.7371131,129549.6797,155890.9375,120493.3359,121910.1094,155976.4688,128192.0469,97463.20313,127896.5078,104814.3203,105056.7344,121744.1328,193494.6094,0,0,0,73010.60938,47392.21875,29192.91406,18176.66602,11689.28613,10592.96582,null,206,"652.54+H2",null,null,2339]
[862.5565714422811,266.2187195,87201.67969,91460.01563,108925.6328,85822.46875,88094.85156,116732.6094,62028.01563,78197.52344,99435.0625,100706.3984,91387.16406,160326.6875,0,0,0,56246.12109,42043.07813,28610.30664,16929.67578,12755.46094,11432.05859,null,206,"860.54+H2",null,null,2341]
[914.5870918593762,264.4974382,62256,66168.53906,59076.96094,60268.13672,68227.96875,62741.20313,44545.19141,58781.70313,48777.0625,51079.57031,52708.16797,87492.64063,0,0,0,35654.80078,26362.67188,17823.27344,11409.35449,8414.337891,6035.003906,null,206,"915.59-H2|C13 isotope #1",null,null,2345]
[600.5117798108864,259.4316101,34251.11719,38205.69531,64419.33594,28325.83984,43095.72266,67148.65625,26057.11133,33218.91016,55226.45313,25534.87891,33844.84375,73827.41406,0,0,0,19054.92188,16710.52539,11921.52637,10003.78906,6823.13623,6310.464844,null,206,"598.50+H2",null,null,2348]
[915.5909487696505,264.9462755,29506.91797,36523.17188,29942.71875,27591.08008,32272.33203,28738.12891,23393.20898,32194.46484,26911.46289,28584.80469,27270.22852,48010.35547,0,0,0,19798.49805,15233.79785,9826.416992,6234.370605,3676.977539,3890.92627,null,206,"915.59-H2|C13 isotope #2",null,null,2351]
[774.5408609784195,257.0768907,37865.09375,27845.24609,27997.16992,40147.00781,30813.95703,28671.3125,27821.44141,28027.88477,24443.97656,33159.64063,22762.54297,43817.31641,0,0,0,14373.48535,13218.0752,9723.083984,7166.954102,5393.023438,5105.556641,null,206,"potential bp",null,null,2352]
[574.4959765735974,262.8035227,36514.79688,37566.25391,28470.30664,35986.60547,39780.23828,29758.80078,31561.60547,31669.96484,22752.51953,32818.58203,30082.33398,19966.60352,1221.084229,1246.687134,1230.727417,25752.52734,20772.34961,14620.9502,10559.1543,7547.98584,7280.223145,null,206,"natural alkane chains",null,null,2354]
[357.1938662234263,265.1300012,16212.05371,17213.9375,28047.21875,21664.69336,25213.86719,26916.99609,22801.13281,25747.83789,23158.61328,24534.53516,25502.19141,20587.14258,3302.416748,3095.875488,3746.683838,24027.29102,20649.78906,15385.58691,7714.004395,6760.598633,5712.758789,null,206,"fragment?",null,null,2358]
[796.5233944649473,254.6928338,13431.0752,12595.44922,12962.12695,16209.65234,14560.24902,16239.61035,14451.38672,13672.77539,14854.14551,18146.59766,12812.90332,20578.1543,0,0,0,11088.37598,5810.249023,4571.67627,3843.840088,2625.174561,3151.563721,null,206,"794.50+H2",null,null,2361]
[865.5750065008026,269.2337782,19664.21875,10602.36133,7704.117676,19516.72461,12778.7041,8029.435547,15936.56445,12800.13281,6944.876465,16526.0918,10648.86816,9693.09668,0,0,0,10460.38281,8568.78125,4546.332031,3349.178711,1790.786621,1893.872803,null,206,"861.54+H2|C13 isotope #2",null,null,2364]
[916.5959476880685,266.2988892,10241.44922,10853.86914,11836.51074,10108.44238,10966.55469,10658.05859,7839.606934,11319.5293,9241.363281,8475.424805,9358.688477,16078.97559,0,0,0,7445.15332,4489.691406,3155.80249,1947.368408,1316.727295,1214.352173,null,206,"913.57+H2|C13 isotope #1",null,null,2367]
[879.5835555171287,266.7610558,6140.574707,7019.252441,15396.42285,6611.285645,9840.05957,13438.55859,6507.062012,9941.477539,10007.51465,10632.38867,8885.504883,11477.74023,0,0,0,6814.369629,4964.001953,4664.536133,2402.121826,3127.867188,2012.925293,null,206,"potential bp",null,null,2370]
[824.5569532823059,255.5667224,13586.3877,10736.25488,6963.605957,14294.24805,10820.66992,8691.336914,9386.962891,10263.33105,7165.460938,12072.71191,8934.785156,13509.95313,0,0,0,5194.477051,5343.251953,3118.665283,3056.145508,1653.926514,1517.126953,null,206,"826.57-H2",null,null,2373]
[758.5456543253099,260.1752645,2587.69751,4874.87793,6415.72168,2875.251953,5663.728516,7442.79248,2027.305176,4255.367676,6024.323242,2540.666992,3371.585938,13950.14551,0,0,0,1449.430664,1299.654175,792.0041504,0,0,0,null,206,"760.56-H2",null,null,2374]
[336.2662599601948,260.8828879,4260.101074,5294.831543,5590.558594,5030.271484,5494.25293,5257.524902,3208.77417,4478.221191,5088.225586,4712.047363,4233.144531,12455.06738,0,0,0,2315.464844,1662.619141,1208.233032,708.5910645,525.5020142,578.9554443,null,206,"fragment?",null,null,2377]
[656.5634868967633,263.9373322,11774.06543,11681.16211,8438.958984,10400.78809,11531.33594,8603.647461,8058.227539,9907.248047,8367.12793,8183.672852,8650.966797,11873.44141,0,0,0,5931.466797,4451.89502,3957.550537,1941.700684,1279.467773,1065.672729,null,206,"657.58-H2|C13 isotope #1",null,null,2380]
[458.2380652735708,270.1411082,4532.881836,5483.693848,10820.63574,3938.312256,5692.119141,8461.888672,4369.748535,6006.058105,7582.199219,3788.712158,6204.242188,5905.675293,0,0,0,5044.823242,4664.646973,3338.139404,2926.960693,2013.547729,1685.866699,null,206,"fragment?",null,null,2383]
[589.5515135608068,259.6559394,7905.772949,6618.823242,5109.130371,7262.347656,6982.907227,5143.081055,5055.786133,6288.78125,3943.093994,7007.537109,5222.794434,10278.90723,0,0,0,2888.37085,1874.528198,1579.890503,1163.775757,849.647583,0,null,206,"fragment?",null,null,2386]
[931.61332001282,265.093889,5203.382324,6894.624512,9584.632813,5304.411621,8105.566406,7616.568359,5182.330078,7977.294434,5570.492676,6824.155762,5672.91748,7930.872559,0,0,0,4916.525879,3627.67749,3494.078857,1190.475342,2322.067871,1261.354126,null,206,"932.61-H2|C13 isotope #1",null,null,2390]
[368.071728042456,261.2527212,8658.542969,6658.048828,4673.917969,7887.768066,8238.46875,4416.906738,8604.958984,5432.006836,4494.04541,8222.12207,5541.394531,7760.141602,0,0,0,4106.009277,4618.208496,3863.772461,2866.411133,3016.406494,3167.345947,null,206,"fragment?",null,null,2393]
[646.4960868435171,256.9048877,8020.733398,7707.617676,6209.650391,7245.991699,7286.76123,5577.889648,5487.836426,6391.464355,3872.047852,5429.984863,4711.903809,6166.284668,0,0,0,4127.306152,3649.008057,2973.870605,3363.404541,1761.118896,2111.877441,null,206,"648.51-H2",null,null,2395]
[827.5757307194434,256.9434105,6109.499512,6394.83252,4540.107422,6616.51123,7666.952637,4647.699707,3694.091064,5335.854004,4649.158691,5689.38916,4672.083008,7877.390137,0,0,0,3100.232422,2558.016602,1457.400757,672.9476318,735.5669556,0,null,206,"825.56+H2",null,null,2396]
[782.5432977937547,256.777824,3365.32373,4690.035645,4585.107422,4510.719727,4708.245605,6039.774902,4294.932617,4294.689453,5305.314941,5080.516602,6081.483887,7225.444824,0,0,0,3227.668213,2941.791748,1338.221436,688.3063965,714.6224976,0,null,206,"potential bp",null,null,2399]
[821.7472989371628,263.820715,6474.883301,6704.353516,6428.915527,5520.661133,6043.978027,6836.980469,5598.160645,5900.354004,4912.523438,5436.449707,5166.855469,6207.311523,759.3647461,591.6868286,685.4102783,4589.477051,4079.804932,2739.485107,1300.289795,943.1727905,870.6419067,null,206,"819.73+H2",null,null,2403]
[358.1971331943116,262.8726182,3719.408447,4413.033691,6117.976563,4680.661133,5987.373047,5787.121582,5150.261719,6539.497559,4688.680176,4465.976563,5646.843262,4810.780762,782.2296753,780.2435303,1013.638367,4879.99707,4339.744629,3396.607422,2000.56189,1526.750488,1543.441772,null,206,"fragment?|C13 isotope #1",null,null,2406]
[483.7476343802741,259.2877748,6379.693848,4869.473633,4652.37207,4037.553223,3590.760498,4846.438477,4183.248535,5379.160156,5804.371094,3877.801025,4311.909668,3772.228271,0,0,0,3275.923096,4097.5625,4137.100586,1943.042236,2205.380859,1518.402954,null,206,"fragment?",null,null,2408]
[875.7939078073244,263.3105316,5082.192383,5938.145996,4975.490234,4267.380371,4457.07959,4662.191895,3739.432861,5061.11377,3399.35791,3602.404297,3784.587891,4217.862305,0,0,0,3627.714355,2855.702393,2299.87793,889.7641602,665.7134399,0,null,206,"potential bp",null,null,2412]
[906.5249204332553,257.7724414,5161.267578,4953.816406,3649.221436,5469.373535,5316.729492,3702.446533,5014.941895,4515.172852,3154.093994,3309.156494,3203.758789,3323.721191,0,0,0,3663.940674,2838.77002,2836.397949,2427.778564,1976.86731,2066.758057,null,206,"908.54-H2",null,null,2415]
[842.586683089655,257.7848674,4592.078125,4196.910645,2726.822021,5139.462891,4314.850586,2955.364746,3553.62085,3648.650635,1638.333008,5271.55127,2862.186279,4531.253906,0,0,0,1948.560913,824.0103149,687.4277344,0,0,0,null,206,"843.59-H2|C13 isotope #1",null,null,2416]
[932.6183160291056,266.9915551,3251.831299,3892.86499,5078.102051,2660.937012,3959.543701,3887.957764,2153.235352,4320.579102,3129.938477,3435.521484,2721.598389,4525.819824,0,0,0,2629.394531,2249.375977,1814.414307,837.5087891,1037.941162,762.512146,null,206,"930.60+H2",null,null,2419]
[123.07978093473214,425.4999985,279406.5625,264544.25,336278.9375,240530.7656,267573.5938,299784.2813,276501.3125,265949.8125,264592.3125,211338.1875,273740.5313,315611.3438,267377.3125,411371.6563,328329.8438,226725.3125,316008.5625,317744.4688,339207.9375,324618.2813,339456.2188,null,208,"bp",null,1,2421]
[89.5186426016938,2314.586658,346510.5625,390572.9375,377759.2813,354795.2813,382391.75,405511.6875,380153.6875,396805.4063,365947.4375,371933.4688,374680.1563,331804.5938,369296.7813,362695,347979.5938,364526.6875,368595.8125,355194.5938,378515.9375,394871.7813,350649.4375,null,210,"bp",null,1,2425]
[520.1613072600137,1424.2339,240484.5156,273520.0938,247958.0781,306027.2813,352009.375,227662.7188,380968.875,354558.6875,255264.2969,323175.5938,304800.3125,308066.3125,0,0,0,327007.7188,331379.4375,348977.1875,375404.2813,380413.4375,368672,null,213,"bp",null,1,2428]
[187.06329414372408,896.5563354,81153.02344,44099.74609,29062.4375,45256.48828,15636.54395,26160.08398,26007.74805,18679.43555,37129.41797,18231.84766,34797.41797,42040.35547,0,0,0,16062.76953,46340.23047,28260.37695,22322.16797,18336.12109,14742.13379,null,214,"minus nh3",null,null,2431]
[158.01683103370195,2221.503337,365759.8125,322631.9063,308869.6875,363354.7188,299724.0625,312098.3125,309360.375,341527.5313,359307.6875,376487.1875,355517.6875,346702.4063,341475.6875,335844.2188,319113.1563,305919.4688,354973.5,337126.0938,345081.9375,323790.5313,340263.0625,null,215,"bp",null,1,2434]
[238.95933561930696,2223.771915,183699.3125,160851.125,187277.7656,194067.8906,167498.0781,156172.5938,159468.4531,186684.4531,149912.3438,180839,158828.0469,179308.6563,175415.4063,179043.9688,172606.375,181625.2813,161398.8281,177660.7656,183124.0156,183931.4375,167871.75,null,215,"potential bp",null,null,2437]
[278.90349595961715,2220.784784,16180.56543,18263.20508,15302.50391,17468.76563,15956.38574,13903.75879,14242.1875,16180.03418,14245.1709,16300.89746,15445.55469,15210.60742,17534.78125,20736.42188,18990.29492,16951.75391,18076.95117,15780.47949,19268.47852,15448.20703,15162.28711,null,215,"potential bp",null,null,2438]
[361.9190380080808,1346.0005,297268.7813,298708.0938,222905,297507.7813,349209.0313,189839.3281,331606.5938,331729.0313,275771.125,340942.2188,313385.2813,374074.0938,0,8507.460938,10086.63672,334291.6875,316546.5313,330776.5,365854.4688,368318.3438,355148.4688,null,216,"bp",null,1,2441]
[663.5401642970647,424.3653511,25144.93359,17307.51172,11173.03125,31705.36719,11163.66992,10306.00977,13052.86523,11456.88965,10053.34961,13923.875,12624.42383,20598.76953,0,0,0,17783.40234,9615.339844,3320.436279,1585.243896,1768.417236,0,null,217,"potential bp",null,null,2444]
[294.1215733701404,885.3352948,810.887146,31018.53516,53874.78516,1257.953857,16508.01172,4353.948242,0,20775.74609,236085.4219,800.6092529,32477.36133,173242.2813,0,0,0,25481.01758,20907.4082,16041.94434,14435.65918,10970.00586,14290.39258,null,218,"potential bp",null,null,2447]
[101.52809607675341,1906.560948,311594.6563,321998.0938,323211.875,318194.6563,317399.4375,312697.0313,312288.5,331166.4375,332093.6875,315269.5938,299379.375,322196.875,340271.4688,366941.3438,351938.3438,322169.2188,331430.9063,330201.0625,347409.0313,321569.75,342693.0625,null,220,"bp",null,1,2450]
[335.06979975329926,999.5998908,14006.38184,13200.39258,12160.82227,11071.88867,15613.7998,10008.88379,11194.7959,13633.83594,10424.13672,9160.307617,10793.10449,11962.2627,0,0,0,7377.940918,9277.572266,7345.189941,8575.236328,8209.567383,7829.947754,null,221,"potential bp|C13 isotope #1",null,null,2454]
[355.0594890935276,287.2507222,58600.86719,46845.33984,32898.15625,55082.48047,62799.67188,29815.50781,63177.52734,57158.15234,41161.82031,54176.09375,46863.17969,68728.75,0,0,0,49741.45313,45128.16016,51756.33594,55994.33594,51918.34766,54524.02344,null,222,"bp|C13 isotope #1",null,null,2457]
[245.0142789887473,287.4359436,14285.31348,15673.98633,13133.2373,10564.12598,17545.51172,10160.13574,16727.64648,16998.98438,10621.87402,10204.08105,14501.29492,16060.14941,0,0,0,11090.73242,19783.19727,19873.92773,21651.77148,27914.27148,28363.20703,null,222,"fragment?",null,null,2458]
[245.51596295662011,287.884669,3563.288086,3353.798584,3339.83667,2558.969727,5182.544434,2817.964355,4157.989258,3442.215088,3182.635986,2332.85083,3984.168945,3887.357422,0,0,0,3074.479004,4247.416992,4905.600098,7858.573242,5369.692871,5647.027344,null,222,"fragment?",null,null,2460]
[142.07425978065945,991.9042823,5171.644043,77070.60938,292032.625,4573.839355,80837.02344,234426.8281,4029.539795,86379.17188,326576,3958.74292,81971.11719,353563.5,2627.66333,3121.121582,3115.894043,39969.23438,47929.65625,52815.16797,49966.30859,46398.38281,36534.52344,null,224,"bp",null,1,2463]
[89.9693742721227,1516.159052,228191.6563,244016.9531,252949.3281,239828.8594,229088.3594,249372.3594,239434.6094,233714.6875,240630.1875,250951.9844,246693.7031,235898.6406,321494.9375,352717.9375,330557.8125,259462.7031,234135.1094,245014.7188,263577.3125,270493.4375,254405.6563,null,225,"bp",null,1,2466]
[1062.2992748833678,1446.313897,45100.88281,48721.73828,51887.11328,42064.18359,49859.23828,53337.11328,53447.86719,46743.33594,45775.59375,42899.28906,45873.85156,46791.08984,0,0,0,45723.46484,48140.3125,52105.39063,46082.95313,51862.64063,49297.03906,null,226,"potential bp",null,null,2470]
[802.7260999788741,1444.126119,27848.46094,29614.54297,30289.39063,34180.96094,36123.04297,26207.49219,28312.10547,31321.82422,32622.43359,32601.69531,30004.85547,28489.06836,0,0,0,29684.74414,30784.48242,29062.42188,31316.17773,31591.35352,37682.27344,null,226,"potential bp",null,null,2473]
[932.7662599548158,1444.752774,6237.866699,8889.883789,9427.458984,11262.63184,8947.170898,11684.85645,11184.40527,10317.41699,8574.722656,9073.848633,13092.81738,6822.422363,0,0,0,11207.75879,11516.32031,10460.57227,13541.03223,9970.149414,9028.145508,null,226,"potential bp",null,null,2476]
[749.3992578401777,300.4998096,21705.61523,26390.51172,35679.08203,31208.91992,31349.15039,36975.38672,34870.43359,28190.49414,37900.27734,26644.28125,29448.72266,34219.21484,51467.3125,42409.07422,35752.08203,24399.45117,16152.4082,12700.08301,11055.63965,7940.25,4314.709961,null,227,"potential bp",null,null,2479]
[123.07976273472272,370.558617,223083.0469,240137.5469,292113.625,242826.9688,259869.1563,298311.5625,264738.9063,263720.25,266568.0938,212260.5156,262230.75,264457.4063,304153.5938,346525.2188,343795.0625,245614.5781,259178.3125,268661.3438,300954.0938,249733.5938,283201.8125,null,228,"bp",null,1,2482]
[101.02660660007326,372.7614281,113173.2344,87557.32031,109459.3594,103728.7188,123506.6328,101214.9375,108292.6484,134242.9219,100356.3984,95065.59375,96803.75,105174.1563,153950.8125,212444.1094,149635.5469,94769.71094,113099.8828,114474.3672,128782.4766,115446.5703,104677.5547,null,228,"fragment?",null,null,2483]
[167.05828991507408,965.8223267,305020.5938,239878.2031,45579.05469,244247.2344,346056.9375,26211.91992,334041.375,291268.5625,67337.15625,301135.2188,263952.1563,109768.6016,0,0,0,234191.875,188784.6875,180782.25,187066.6719,200569.3594,202028.4219,null,229,"bp",null,1,2486]
[168.06156181707325,964.4915305,17068.27734,13361.19629,3639.316406,13934.92285,19732.54102,0,19925.67773,19461.77539,4696.186035,18742.1582,17778.36133,5708.566406,0,0,0,12407.62402,11415.09375,10585.57324,10762.7666,11929.29004,11028.54102,null,229,"bp|C13 isotope #1",null,null,2488]
[150.0509481279229,962.0368001,4369.585449,3848.597656,0,4061.410156,5237.367676,0,4946.170898,5781.338379,0,5225.22168,4073.553711,2342.13501,0,0,0,3877.066406,3526.681152,3369.293457,3293.105225,3267.18042,3619.150146,null,229,"minus h2o|C13 isotope #1",null,null,2492]
[473.01377840651077,476.0097148,34146.65625,37650.50781,33455.91406,26737.29883,30239.34375,35047.96484,32965.82813,34245.80469,29148.22852,31632.89258,30636.6875,29304.30469,44470.03516,37132.37109,33927.35156,59290.29297,78436.3125,91500.20313,94268.54688,87051.54688,70465.24219,null,231,"halogen (F) exchange (hydroxy)",null,null,2495]
[122.04152729547819,2441.568592,329328.25,337613.8125,313249.5625,308667.4375,304893.4063,295690.4375,303067.4375,284048.625,295709.5313,307246.8125,300502.125,312537.2188,315958.75,319801.0313,308796.0313,305732.2813,337880.4063,298097.7188,325140.625,302304.4688,298142.25,null,232,"bp",null,1,2499]
[121.53988573375676,189.5503802,220862,164985.3906,164423.2188,202600.4688,148513.0313,159638.4531,162346.2656,215499.5313,238362.6094,183051.0938,182420.8125,210518.375,190141.125,203062.4063,196181.0469,179333.4531,153315.9063,169877.4219,191034.875,178466.3281,173295.4375,null,233,"fragment?",null,null,2501]
[198.02212158995775,2752.916178,27086.97852,28378.44531,29076.83203,29407.92969,27774.16797,28915.13867,32112.77148,28080.89063,30466.26953,31816.63867,29615.01367,31410.25195,29901.03711,40546.48438,40637.58984,27173.13086,29815.74023,34411.38281,37326.04297,37675.51172,40102.67578,null,234,"2M+ACN+H",null,null,2504]
[142.9896403811423,2353.745222,304525.875,321145.6563,296816.8125,285173.1875,293083.0938,316887.5313,305850.5938,291864.9063,303809.3125,294658.875,315371.4688,270861.0938,311195.7813,320441.9375,289347.75,321813.2188,311144.875,287553.8125,301481.125,277046.4063,277317.25,null,235,"bp",null,1,2505]
[163.0467602497689,655.9256727,6347.190918,4022.259277,5243.361816,6947.894531,4441.595703,3906.747559,8029.676758,4628.114258,3821.586914,5695.639648,4276.079102,4258.88623,0,0,0,7692.377441,8298.273438,9131.881836,10658.6709,9368.611328,9059.393555,null,236,"halogen (F) exchange (hydroxy)",null,null,2508]
[142.98966688115385,20.69396345,290945.1875,273806.2813,258309.2344,265936.5313,259803.9688,273260.2813,262638.2813,248660.2031,261685.1875,283767.3438,268350.375,268677.3125,266292.8125,316829.0938,259706.3438,273575.2813,278646.5625,262982.0625,292991.8125,292023.0313,274439.4688,null,238,"bp",null,1,2512]
[89.00116278641238,17.40620947,45365.48047,44422.95703,43034.96094,41583.22266,46366.44141,43307.10938,50360.89844,47464.25391,47715.46484,42111.125,51951.97656,55635.21484,42564.49219,47416.62891,48074.14063,42911.34766,42995.70703,49991.85938,51128.62891,50241.87891,45432.55469,null,238,"fragment?",null,null,2514]
[173.99166228353968,20.77878895,30630.09375,32938.99609,30678.8418,33737.16406,30720.91797,33980.23828,32004.33789,24969.05859,26826.51367,30656.14258,31176.5918,35266.25391,30907.63477,28543.76367,35045.47266,33463.97656,31124.49023,31130.24609,36029.60938,40956.85156,28510.50391,null,238,"potential bp",null,null,2517]
[80.5131565076112,1832.469994,262215.5938,272656.8438,257557.6719,275607.5938,263836.8125,273162.1563,270679.4375,253482.0469,250389.4219,264045.5938,261317.9375,265260.1563,301657.2813,311117.25,295591.9375,264271.9688,274792.7813,263369.4375,297771.5,270333,295118.0625,null,240,"bp",null,1,2521]
[242.01918756579323,986.7756687,120120.8125,66516.28906,49671.07031,48652.87109,53989.67578,47415.14453,40292.00391,41624.32813,34500.59766,32855.60938,44703.875,310168.8125,0,0,0,33581.46094,37627.60156,38261.9375,39301.78516,37186.15625,35938.12109,null,241,"bp",null,1,2524]
[282.0116945797752,986.4283346,78153.03125,54200.27734,42003.90234,42669.41016,41131.91406,36739.60156,33350.59766,30819.9668,24614.5957,23099.85742,32125.30078,121018.9453,0,0,0,29040.47461,30146.4707,30586.25781,33285.53516,23417.74609,26317.0625,null,241,"potential bp",null,null,2525]
[135.0544998772909,986.1740926,4840.929688,7914.169434,11875.38672,12025.44824,9027.911133,18640.67188,16569.54688,19670.70313,35042.60938,32090.31836,37124.59766,80044.92188,1331.971191,1425.861572,1044.591797,17728.54688,20225.8457,21175.03516,23562.14453,20279.33984,19030.42383,null,241,"fragment?",null,null,2527]
[234.11161770162119,1107.655994,0,54103.19531,244339.5938,2367.750488,61017.625,212578.2188,2678.479248,49412.24609,297621.6563,1884.676514,45564.80078,309407.7188,600.5565796,749.1220093,641.2844849,28284.69336,33628.17969,35545.68359,38655.99219,45464.32813,37293.05078,null,242,"bp",null,1,2530]
[209.07201371302438,846.4474255,63303.09766,13213.21777,12005.19141,18883.22852,9135.303711,7821.052734,15838.72266,10885.84375,20120.79883,12818.0625,15853.32031,59062.02344,3071.40332,733.0836792,1368.870117,12057.37891,14467.11133,14740.93848,11429.10156,16817.08789,12398,null,244,"2M+Na",null,null,2534]
[195.11077828941484,1419.598104,200286.0938,215716.25,272604.0313,231200.4219,74663.58594,246724.9844,253164.4688,246528.2188,244867.7188,218849.1719,223856.2813,209728.1094,215548.7344,227619.6875,243900.7344,240577.3594,243041.0313,257162.0781,268795.5625,301772.625,287993.1563,null,246,"bp",null,1,2537]
[100.06369186910747,1070.23763,34581.84766,27343.48438,25972.84961,26814.86133,29290.33789,27124.24609,25540.75586,26382.81445,26256.53711,25539.08594,26587.57617,22766.73633,31578.55664,30005.7832,31204.42773,22898.55664,29125.9043,30554.39844,26524.32422,30302.95508,24402.19141,null,247,"fragment?",null,null,2540]
[331.2803068659887,311.7690982,12707.59375,11792.06836,18301.44727,13941.92676,12501.69727,14836.86914,13835.16895,14365.36719,16176.15137,15040.68848,14205.31152,19382.22852,21825.36914,23367.74023,15843.20996,16833.91602,23586.29297,21341.48047,26750.84375,18534.61523,18141.88672,null,248,"fragment?",null,null,2543]
[350.05005490075854,1403.382779,252050.3594,257079.4531,219705.6875,233632.8906,284105.25,208400.3125,292477.5,277857.6563,238873.9688,259607.4219,272090.375,197822.9219,0,0,0,260053.1406,256664.5313,257212.0781,280623.8438,292038.5313,251231.5156,null,250,"bp",null,1,2546]
[104.03506236044356,1397.679525,50653.36328,47441.37891,40535.15625,39092.30469,55676.81641,39527.46094,56464.11719,60293.35547,47590.40234,42596.41797,50514.52734,48462.21875,30306.47461,35440.71875,38435.33203,44176.44531,52157.21875,50465.41406,53164.81641,56739.27734,48180.16016,null,250,"fragment?",null,null,2549]
[554.0122077220416,1401.898336,33199.96875,34094.48438,28668.03516,27008.35352,39850.00781,25372.80859,43920.36328,41392.30859,33664.32422,39041.01563,39832.95313,17308.74609,0,0,0,35916.82422,35929.82031,35275.61719,38104.76563,38010.46484,34202.27344,null,250,"potential bp",null,null,2550]
[366.02398865349954,1403.052226,23966.73828,21788.19727,14964.39648,14944.14063,20250.72852,17501.45117,20834.62305,16204.67773,15246.9209,13541.38867,16217.23828,11333.77637,0,0,0,13140.71289,17699.65039,17164.54102,16678.7207,18198.93555,16325.84961,null,250,"salt (Na<>K)",null,null,2553]
[344.03318702579406,1403.786675,16490.23047,17114.82617,14062.66602,15352.7334,12763.6123,15140.48145,13307.73535,12415.32813,14964.03809,14044.21973,14673.80664,12065.02441,0,0,0,13992.86426,14517.56445,14945.22754,14070.62207,13669.25,15663.37793,null,250,"fragment?",null,null,2556]
[679.1207533379509,1405.660007,7381.538574,8998.195313,5849.044922,7633.407227,10797.21484,3643.70752,11022.04102,10752.91895,9910.725586,11885.10352,11470.1875,7192.395996,0,0,0,9090.413086,10385.08594,11011.97461,13372.57617,9598.5625,10464.99902,null,250,"potential bp",null,null,2559]
[412.02030973079184,1403.540554,8292.454102,9356.452148,11126.54102,8748.325195,9643.831055,9617.207031,10330.3252,7027.751465,9562.602539,8402.097656,9988.057617,6480.354492,0,0,0,9769.889648,10030.34766,9352.283203,8141.08252,10086.67578,9593.4375,null,250,"potential bp",null,null,2562]
[757.9752717506647,1400.13834,8626.833984,8385.003906,5371.872559,5751.606934,9033.710938,6322.914063,9810.467773,8173.94873,6973.944336,7145.092285,8695.401367,5172.840332,0,0,0,8140.71875,7995.28418,7603.54541,8420.842773,8641.503906,7393.400879,null,250,"potential bp",null,null,2564]
[825.962660551034,1398.765309,4463.673828,5347.883789,3828.635986,2474.531738,3870.387207,0,5615.844238,5821.352539,3201.649414,5395.667969,5940.89502,2272.906006,0,0,0,4105.900879,4206.566895,4308.774902,4302.519531,6454.913086,4866.65918,null,250,"potential bp",null,null,2568]
[637.9735279972466,1399.650003,6231.221191,3664.561768,1410.22937,1789.149536,3655.371826,0,4053.125,3118.895264,3110.027832,2851.41748,4190.855957,1486.146362,0,0,0,3091.648193,3367.112061,3483.240967,3034.313721,3486.644775,2081.127441,null,250,"potential bp",null,null,2569]
[123.07976533472407,701.4087036,244058.75,242270.75,254632.9688,256150.2813,262348.8438,266237.9688,258678.3906,240049.6875,261004.3906,241391.4531,255349.8594,256424.3125,0,251425.0469,261790.4688,247063.2188,260794.2656,267317.5313,292297.1875,272753.1875,270692,null,251,"bp",null,1,2572]
[189.90470395947216,1307.474447,132832.375,89732.61719,61351.90234,86501.92188,91189.52344,61299.17969,89530.90625,80018.78906,54049.55859,55669.90625,59677.75781,56337.87109,0,0,0,49667.27734,66974.33594,67770.26563,73636.40625,84761.24219,73192.82031,null,252,"sodium-formate",null,null,2575]
[461.8542991566039,1313.265008,47841.58984,35720.94141,26618.13867,33461.00391,40060.19922,24547.10938,39634.55469,36599.96094,24445.34375,28193.9375,29992.85352,26399.85547,0,0,0,26788,28992.16211,32071.83594,37403.24609,38939.23047,31312.62109,null,252,"potential bp",null,null,2579]
[123.91538696627434,1306.751112,39427.72656,25144.70703,15148.60645,20914.36719,22992.81445,7057.463379,24396.36914,18710.83594,13706.1875,15253.62793,17432.54102,12394.67969,0,0,0,14638.08301,17946.63477,17958.46094,18806.66797,19929.69727,19880.24219,null,252,"potential bp",null,null,2581]
[341.853441363139,1306.844442,29935.98047,16655.89844,10472.39746,13001.22754,15903.76855,9074.202148,14200.1416,12750.20313,7852.996582,8160.359375,8600.431641,8302.790039,0,0,0,6786.611328,10856.41504,10971.25684,10955.45215,13266.20801,10595.49902,null,252,"potential bp",null,null,2584]
[259.8902463747273,1309.240004,20984.58984,16308.40625,10579.27734,13564.75879,16227.87207,10730.2207,16889.51367,13361.05078,9734.807617,9530.990234,12419.72168,9838.475586,0,0,0,9317.146484,12521.19922,12668.03223,13609.2207,14426.30273,13236.54004,null,252,"potential bp|S34 isotope #1",null,null,2588]
[428.2330275779967,1306.249011,16639.83594,18203.49023,14227.05566,16517.21484,18415.48438,17022.51367,16647.63086,16483.91602,17481.60156,16805.82422,16018.96289,14241.24316,0,959.9682007,804.9929199,18314.77148,16019.57031,17036.52148,17687.20508,16932.68164,15980.50195,null,252,"potential bp",null,null,2591]
[613.8033608084041,1309.830602,16912.60547,9786.723633,7479.693848,8175.392578,11632.9834,0,9965.364258,10354.92383,6264.881836,7622.397949,7772.94043,6884.066895,0,0,0,5664.915527,7529.22168,8660.93457,9132.334961,9119.257813,8369.985352,null,252,"potential bp",null,null,2592]
[191.9027862954534,1308.618327,14813.83496,9423.6875,6038.742188,7297.388672,8533.59668,7360.396973,8847.198242,8413.62207,6095.581543,5226.655273,6017.856445,3921.181152,0,0,0,5596.45752,6680.475586,7947.110352,7216.862305,8887.936523,8163.473145,null,252,"potential bp",null,null,2594]
[275.8641665247661,1305.430592,11085.16504,5049.730469,3064.833252,4599.783691,4950.590332,0,6138.219727,3987.079346,3495.562012,3037.064697,3271.146729,2919.873779,0,0,0,2283.470703,2755.822998,3819.216797,3911.240479,4598.679688,2714.039551,null,252,"potential bp|S34 isotope #1",null,null,2597]
[749.778441428418,1312.596493,9693.136719,7255.124512,3353.116211,5664.333496,7805.408691,0,7260.296875,6153.33252,3935.218018,3564.237549,5108.646973,4432.224121,0,0,0,3884.065186,5048.45459,5614.385742,6210.35498,5952.364258,6513.556152,null,252,"potential bp",null,null,2601]
[817.7659120114387,1315.512358,7692.728027,5188.630859,2906.884521,4318.564941,4981.007813,0,5148.086426,4096.476074,3274.693359,2885.171631,3503.82373,3589.935547,0,0,0,3009.625488,3363.15918,3558.087158,5362.060547,4891.333984,3522.852539,null,252,"potential bp",null,null,2604]
[425.81492049812687,1308.261108,7408.324707,3958.220947,1812.319214,4272.807129,3624.178711,1692.933594,2070.675293,2428.994385,1552.41333,1390.195068,1506.716553,1764.985962,0,0,0,1130.616333,2093.629395,2398.846924,1417.654053,2463.560303,2037.218506,null,252,"potential bp",null,null,2607]
[463.8520265595213,1313.776686,6477.400391,4501.264648,2970.803223,4078.196289,4916.884766,2354.460449,5161.669922,5254.328613,3771.52002,3074.285645,3906.6521,3645.56665,0,0,0,3107.748291,4137.612305,3969.779053,3986.106445,4691.869629,4761.440918,null,252,"potential bp|N15 isotope #2",null,null,2610]
[697.764764493459,1309.062229,6032.339844,4316.327637,1870.128662,3447.496826,3860.256592,1981.189819,2717.818604,2608.727051,1516.678833,1692.646118,2454.409668,1774.210815,0,0,0,1682.75647,2672.376465,2678.996826,2093.595703,2714.121826,2817.064209,null,252,"potential bp",null,null,2613]
[343.8514189368582,1307.46778,5314.894043,3191.812012,2328.707031,2681.660156,3274.26709,1937.881836,3098.154297,2493.134521,2313.236816,1763.505859,2155.875244,1966.059814,0,0,0,1442.853394,2002.368286,2551.166016,2344.69751,2968.202393,2634.650146,null,252,"potential bp|S34 isotope #1",null,null,2614]
[123.0797849347342,864.6186363,233055.0938,200550.75,197718.2031,201152.5469,288579.9375,184337.9688,269167.75,257256.2656,227250.1563,212150.2188,240255.0313,231240.3281,0,185738.2656,0,201314.1875,229320.375,233326.375,280768.5,281886.5625,270410.2188,null,255,"bp",null,1,2618]
[243.0718260065023,859.0090027,23344.2832,16943.75195,15261.95605,18530.37109,18193.69922,18409.78516,19608.73047,19172.2793,16394.22266,16394.07227,18959.17188,17391.41797,0,0,0,17003.64844,19473.98047,18097.59961,20148.01953,19831.18359,23430.81836,null,255,"potential bp",null,null,2619]
[198.02219238996696,88.48290471,225565.3438,242259.4531,242183.1094,252072.1719,227079.9844,252120.8594,237990.1563,226224.7969,239934.1875,236043.1406,237480.2969,230349.4063,225154.1094,231193.8125,265235.5,250048.625,234138.1563,248599,270513.5313,243294.9531,240277.7656,null,258,"bp",null,1,2623]
[281.2717882706928,92.50307574,8248.572266,8127.056641,9013.163086,10375.75977,9576.939453,8420.553711,9601.754883,8508.668945,10034.9375,9272.030273,7992.814453,9602.708984,12016.87109,10960.6377,12365.81836,10411.88672,10185.59961,11709.57715,14136.9209,12794.00781,14062.60059,"CONTAMINANTDB_0100",258,"potential bp",null,null,2626]
[442.3271719996702,92.97206661,5089.913574,5788.533203,4754.55957,7425.287109,4370.987793,4462.702637,6551.108398,4759.23291,4511.080566,5368.021484,4337.901367,5554.303711,6108.355957,5452.580566,4937.56543,6424.753418,7175.711426,5870.691895,6080.262695,4795.70752,3247.665039,null,258,"potential bp",null,null,2630]
[296.23270390693284,93.10223752,5186.867188,4178.151367,5673.099121,5512.081543,4408.494629,4689.253418,4507.481445,4415.468262,5019.217285,5164.470215,4253.08252,5448.841309,4466.350586,5387.161621,6294.080566,4477.547363,5435.946777,6358.772949,5154.455078,6561.380859,5728.249023,null,258,"potential bp",null,null,2631]
[653.3245239917226,302.7088594,48387.05078,9657.583008,12303.61621,60698.52734,12266.87598,14215.42773,52824.98047,12525.30566,12573.52246,55983.25781,11976.31738,15737.26855,6210.057129,3300.921387,4352.554199,48828.23828,52794.91797,38936.47656,38599.18359,50752.86328,37369.51953,null,259,"2M+NH3",null,null,2635]
[658.2793433101631,304.0648571,32084.34766,6352.059082,7530.162598,33627.90234,4435.126465,7880.172363,26366.7207,7546.07666,7290.215332,29526.69336,6522.524902,7802.240234,5124.121582,4183.904785,4609.483398,26819.16016,30823.48242,23596.23047,38571.71094,21578.65234,24849.24414,null,259,"2M+Na",null,null,2636]
[638.3046319683807,302.2344767,15668.41895,2915.863525,3037.087891,18086.26172,3183.837402,4289.773438,15752.13184,3774.143311,3720.308838,12494.96094,3878.924805,3979.186035,1840.330811,1391.004517,1281.995239,12945.30176,12615.9082,9759.226563,13053.81152,8795.011719,9086.911133,null,259,"bp|C13 isotope #2",null,null,2639]
[406.6480210430108,300.8164602,5971.349609,0,0,8199.750977,0,1355.860474,6167.847168,0,2014.075684,4825.858398,0,0,0,0,948.9017944,4552.517578,6071.213867,5379.794434,7122.310059,8179.092285,5988.576172,null,259,"fragment?",null,null,2642]
[251.99928638234007,870.2000054,9871.40625,12743.64551,24013.87109,17519.63086,6763.863281,24839.27344,7893.565918,8490.255859,21176.22461,11958.35645,12423.40625,12919.2373,0,0,0,10878.18457,12656.62109,7458.643555,7451.575195,5065.525879,5124.483887,null,261,"potential bp",null,null,2646]
[233.53145791816607,1069.142225,2031.908203,3106.575439,2336.364502,3431.272705,2327.927734,3183.946533,5711.250977,3870.168701,3977.055908,6566.843262,5660.030762,6258.8125,0,0,0,3834.599609,4084.699463,5747.343262,5196.255859,4349.410645,2823.697998,null,262,"fragment?",null,null,2648]
[261.0330086620644,1041.224447,12833.66309,8220.961914,6640.717773,6088.973633,6299.483398,5950.125977,4039.710938,4400.62207,3117.665527,3174.360596,4747.458984,12414.7793,0,0,0,3512.598389,4222.432617,4191.714355,4910.614258,3887.926514,4383.486328,null,263,"bp|C13 isotope #1",null,null,2652]
[331.3237759622526,662.3451364,81162.82813,37545.63281,188774.4063,130497.9531,46444.14063,161581.5625,57651.46094,35868.02344,148666.6094,84389.6875,28573.64844,249373.0469,10614.64844,8913.339844,13158.46387,50060.10938,49165.51953,47066.28906,53464.75,51079.07031,47797.52344,null,265,"bp",null,1,2655]
[104.06263337565927,805.7128557,1347.469482,17622.54688,70067.01563,1212.397095,36458.01953,66141.71094,1309.857666,30611.25781,69572.72656,1160.806763,30559.95703,63761.76172,937.3249512,921.3162231,903.6975708,11335.89453,13870.30176,16900.50195,14388.3418,17490.0957,16583.47266,null,266,"minus nh3",null,null,2658]
[145.08917308397116,806.6897103,0,6814.662598,25672.19922,0,13179.43262,21771.88672,0,11341.12012,23460.33398,0,9694.03125,23900.14844,0,0,0,3757.397705,5522.006348,5399.590332,6260.047852,7214.369629,7161.607422,null,266,"potential bp",null,null,2659]
[730.598619703605,561.5231696,113694.5078,99237.15625,96354.46875,117445.6719,110319.2734,101859.3281,86401.24219,108751.5547,103631.1094,104434.5391,86986.39844,242219.7656,0,0,0,76177.58594,58127.94531,31215.69727,25701.88672,14549.19531,11689.60742,null,267,"bp",null,1,2661]
[299.08501515345563,665.4559937,2549.266846,2398.207764,1896.142944,2233.117188,2049.612549,2232.65332,3887.240234,4165.481934,3422.39502,2258.189453,5003.174316,7486.700684,0,0,0,2660.405518,3593.42749,4323.6875,5223.509766,5966.73877,6564.656738,null,268,"halogen (F) exchange (hydroxy)",null,null,2665]
[75.06834396202424,1023.91238,11735.46191,8267.236328,5203.943359,9159.337891,12490.48242,3401.154541,12023.07129,11032.36914,6024.629883,9063.481445,8668.433594,8068.91748,2025.667969,997.921875,837.4313965,10579.40625,9527.580078,9270.360352,10871.19629,13439.45313,9723.688477,null,269,"potential bp",null,null,2668]
[116.06017552986484,1019.01945,7927.565918,6184.538574,4672.282227,8075.15625,6784.774902,5751.269043,8062.024902,7339.303223,4579.927246,7162.224609,4119.157227,5025.936035,0,0,0,6028.117676,5983.766113,7293.425293,7003.140625,7962.077637,8122.444824,null,269,"potential bp",null,null,2671]
[283.98771723571014,1387.011102,13706.21094,13405.8877,21062.13281,12445.12207,18386.49609,17978.8125,20571.97461,19867.22461,32520.50977,19111.27344,19794.60156,37843,0,0,0,12152.5957,13122.54004,13495.0957,13765.10742,12543.74805,10904.11426,null,270,"potential bp",null,null,2674]
[373.9569783718158,1385.432224,6414.069824,6269.470703,10559.25488,6623.336914,9262.142578,8609.045898,11967.30957,10181.38574,16585.13477,8916.420898,9283.262695,18338.65625,0,0,0,7354.462402,7824.583984,8458.355469,6570.987793,6449.513184,5974.399902,null,270,"potential bp",null,null,2677]
[441.9445885243241,1386.837782,3753.63623,4654.353516,5727.10498,3792.079346,4843.876953,4355.487793,5523.702637,4601.933105,9511.803711,4094.834717,4669.973145,8370.355469,0,0,0,3144.003906,3646.285156,3321.408691,3345.10083,4322.677734,3233.919189,null,270,"potential bp",null,null,2680]
[120.01200903209575,1387.882216,2593.554932,2855.503906,4239.080078,3405.682861,3001.513916,4550.993164,5337.139648,4113.295898,6474.118164,3235.207764,3889.287109,8339.015625,0,0,0,2639.199219,2302.740723,2625.599121,2279.796143,2670.976563,3198.520264,null,270,"multi-charged (2)",null,null,2681]
[180.01195116800608,1387.719442,2343.08374,2246.88623,3943.029297,1807.124756,2610.225342,3926.139648,4136.376465,2761.642822,5704.087891,3816.070801,3078.008301,5087.925781,0,0,0,1936.738525,2078.829346,2044.282471,1635.409058,1627.5896,2453.015869,null,270,"fragment?",null,null,2685]
[166.08536561667796,1040.7111,3012.124023,3712.990479,12433.30176,2001.613281,3349.637939,4612.994629,2757.990723,3889.202148,14657.28516,2446.725098,3671.597412,23438.57617,0,0,0,3887.366699,5127.332031,5803.645508,5085.632813,6421.955078,5247.298828,null,271,"fragment?",null,null,2687]
[242.09549296160435,423.7800852,0,0,7486.706543,0,13952.66992,6884.194824,12335.47461,10538.10938,9422.285156,0,8822.517578,0,0,0,0,0,9781.773438,13462.54297,13604.40625,15215.32617,16050.75195,null,272,"bp|C13 isotope #1",null,null,2690]
[346.086897305785,1180.851664,71750.375,62077.12109,39197.21484,52922.73047,75558.73438,33474.76172,74780.67969,79255.70313,48179.00781,59407.93359,72206.99219,63156.44922,0,0,0,62996.05078,70492.875,71863.25781,71974.03906,84184.95313,74917.84375,null,273,"potential bp",null,null,2693]
[225.14766462106985,1165.146449,0,29405.66992,206696.9375,0,31542.35352,164266.5625,0,34660.64453,215701.6406,0,35167.99609,18907.25195,0,0,0,21568.16211,24967.10352,21389.1543,24258.5293,23668.79102,19459.07227,null,274,"bp",null,1,2697]
[204.11095748476728,1156.324666,2045.310425,14417.19531,64658.03125,0,17382.23828,45646.24219,0,19972.08984,73744.39063,0,15756.83398,74287.75,0,0,0,13132.29102,12615.31055,13784.20703,16134.25488,13930.77441,12854.81348,null,274,"fragment?",null,null,2698]
[181.04118130098644,1002.140781,13359.30762,7564.751953,2443.530762,8548.792969,10393.27148,2243.924805,12223.81934,10704.70508,2617.533936,8045.398926,8191.714844,3986.005371,0,0,0,7910.785156,7706.958984,8036.34375,9228.021484,9833.49707,9527.171875,null,275,"potential bp",null,null,2702]
[123.01556990147897,1001.906226,7083.516113,3275.259766,2435.903809,7223.081055,5808.597656,2988.752686,5079.043457,3276.144043,2198.321533,6147.079102,4711.516113,1684.722778,0,0,0,4521.03418,4367.900391,4746.258301,5442.807129,4279.870605,4004.675781,null,275,"halogen (F) exchange (hydroxy)",null,null,2703]
[127.01195094515832,2203.123349,106751.1953,111372.9531,138333.7656,118574.7109,113610.4609,119009.8125,105991.0938,109255.4375,110749.0859,106139.4688,111900.0938,117539.3594,101209.4766,100255.3516,87934.82031,107640.7969,115836.1328,101836.0156,103483.0078,100835.0625,91839.95313,null,276,"potential bp",null,null,2706]
[113.00991068310948,2205.341936,30476.4375,30557.08203,28935.6543,25935.51758,27908.90234,26359.87305,32255.5293,27639.27539,30178.8418,32155.49805,31544.58008,26608.45117,31251.35938,29799.7168,36821.99609,26281.54102,28716.36914,38980.57422,32017.78906,33421.89844,33403.59375,null,276,"potential bp",null,null,2710]
[114.00834022414978,2204.197649,15735.9668,15891.98926,14569.9873,17571.03711,18227.57617,15653.13867,13529.45703,17345.01172,13820.79492,19550.52539,18646.48047,16534.43555,16504.49805,19094.16211,18438.46289,17111.01563,19768.73047,18675.41016,17784.91406,19767.32813,15457.23633,null,276,"potential bp",null,null,2713]
[429.9065087499853,1365.82144,170157.5313,123259.9141,123277.8828,161239.9688,209346.2969,120544.9219,204945.4531,196759.0625,166513.9844,177322.2188,183406.5469,184686.6563,44821.33594,43094.08203,39442.09766,187289.4844,184973.6875,183140.9531,197605.6563,195025.8281,185710.875,null,277,"bp",null,1,2715]
[877.5606569190611,443.1309984,146765.3281,209148.6406,64822.13672,55540.79297,148639.125,56630.6875,118410.7891,158127.5938,73568.13281,43328.22266,162380.7188,79880.41406,0,0,0,31484.69141,118788.6484,92644.89063,82964.88281,60285.12891,57563,null,279,"bp",null,1,2719]
[466.32526409718696,441.7084452,16947.18359,25973.70313,13805.24512,13403.61035,25673.17773,15313.44824,20082.72266,17052.15234,12496.35254,11625.20703,23295.57422,13397.16406,0,0,0,3644.491211,24353.02734,27763.41211,27802.10547,20206.49023,22320.37109,null,279,"fragment?",null,null,2722]
[80.5131700476179,1707.589524,177143.1094,176144.625,173152.5938,182778.8906,163862.6563,184721.9844,168167.6094,176727.9375,167552.1875,177454.9844,179117.4063,171108.875,195881.7969,207528.375,208466.0469,175608.1563,181289.3281,167516.8594,192184.5625,178825.9531,186369.4688,null,280,"bp",null,1,2723]
[330.2770149531538,318.5264776,37321.01563,43180.66797,51757.98828,53514.01172,37487.67969,49787.49609,38469.10156,39257.78906,48076.73828,54614.17188,44045.60547,84050.88281,110602.4922,74387.30469,67079.76563,91053.69531,96749.95313,116668.5859,124219.1328,102383.3359,109177.4375,null,281,"natural alkane chains",null,null,2726]
[202.04535017035963,894.231789,175826.9219,164385.7813,148177.4844,146393.9063,165926.7188,140466.4844,190946.4844,179796.4531,171803.8906,170737.5938,166610.0313,159608.7813,608.0009766,0,0,168637.9375,182094.375,179990.4063,198129.3594,207030.0938,190333.125,null,282,"bp",null,1,2728]
[178.5311228221732,895.4049988,19166.11328,25902.58203,24793.85156,22737.5625,29206.04883,18417.46875,26687.3125,27680.17383,23910.18945,25378.76953,27694.13281,23233.47656,0,0,0,31360.88281,19300.10742,43480.17188,35393.48828,34180.07813,32951.90234,null,282,"fragment?",null,null,2732]
[324.1055946269249,896.654341,32976.11328,21995.77148,11990.63672,27803.88281,34197.48828,11003.82031,38990.94922,27962.4668,16171.33105,26591.57422,24261.00781,26670.46289,0,0,0,22823.95313,25981.83203,23522.98633,32918.71875,34189.83594,33176.93359,null,282,"potential bp",null,null,2735]
[281.0797241942462,895.4936693,22438.25977,19946.47656,17318.86523,17081.91406,23874.62305,17060.25781,24609.44336,22866.54102,18578.72266,21244.07031,23043.78906,18757.97461,0,0,0,20747.99609,24895.7832,25768.08789,28778.01953,33609.54297,35345.04297,null,282,"potential bp",null,null,2737]
[227.53625211862246,893.8276706,7769.438477,8913.830078,7850.914551,7583.242188,9621.240234,6129.644043,10108.0293,9152.854492,8238.842773,12206.51074,8479.037109,7866.220215,0,0,0,9200.77832,6752.942871,11493.47168,13340.89453,13269.48438,13669.60547,null,282,"potential bp",null,null,2741]
[144.04224683653763,896.8007965,11052.44434,11753.84766,8259.69043,9317.961914,12127.63086,7791.910156,11764.24414,10827.05176,8512.404297,8988.441406,9912.751953,9486.723633,0,1891.695801,970.2364502,8528.577148,9843.323242,11977.76172,12483.46582,11036.2832,11329.83594,null,282,"fragment?",null,null,2744]
[191.04799675439915,898.2273356,6918.316406,7163.705566,7815.608887,6966.566406,8409.306641,6855.801758,8936.698242,10429.08301,7030.220215,9747.900391,8160.717285,8189.918457,0,0,0,8413.607422,7664.626953,8016.770508,11937.80469,11118.5498,9378.954102,null,282,"fragment?",null,null,2745]
[143.05829661101325,898.2028634,9483.662109,7594.770996,4846.836914,6861.430176,9846.435547,4044.840332,10552.9248,7877.414551,7220.815918,7156.083984,6969.567383,8121.07666,813.7819824,696.1685791,694.6135864,6206.396484,9056.682617,9105.706055,8197.037109,10551.51172,7362.252441,null,282,"fragment?",null,null,2748]
[211.0336204494892,895.4549934,4995.193848,6320.458984,2549.097168,7340.879395,5787.686523,1887.321655,4688.027344,5670.36377,4549.28125,5177.952637,4786.388672,4817.231934,0,0,0,5735.038086,4326.388184,3821.073975,3640.246582,3652.823242,4009.770996,null,282,"potential bp",null,null,2752]
[408.0181607854329,896.9790005,5243.65918,4431.878906,2281.705566,3720.320068,5141.083984,1384.766724,5832.930176,4786.183105,3345.218018,5193.100098,4491.697754,4222.09375,0,0,0,3906.445801,5382.708008,4227.799316,6535.30957,5816.296387,6227.160645,null,282,"potential bp",null,null,2754]
[126.06540826604342,1197.948499,1165.134888,0,25468.1582,1246.241821,15386.00391,2483.898193,1274.603027,2243.66748,4000.120117,1133.887207,11659.63965,3087.11792,1165.817871,19629.62695,206926.6406,12229.57422,14826.88867,19003.06641,23569.68945,27662.17188,26673.58594,null,283,"bp",null,1,2757]
[241.09265591527654,405.4954987,83643.17188,63801.59375,71262.92188,48489.67969,133795.6094,62074.14063,117084.7188,107878.0859,116337.4297,70081.32813,112718.3125,76829.25,0,0,0,100165.3203,118543.8594,139043.6875,158316.125,168889.75,203715.9688,null,286,"bp",null,1,2761]
[242.0904124618838,402.5821058,42923.60156,35643.65625,24810.97266,34138.41797,39349.61328,21354.7832,41645.04688,41844.48828,30101.4668,38535.67578,32225.36523,41483.46484,0,0,0,41050.61328,37604.52734,53943.97656,76401.07813,65380.24609,62783.64844,null,286,"bp|N15 isotope #1",null,null,2764]
[80.02620720725973,401.4855533,4369.27002,3736.454346,2404.439941,4020.026611,4888.94043,2616.253906,4344.64209,4439.036133,3515.033203,4113.097168,3638.381104,3755.63623,0,0,0,4499.568359,4582.095703,6470.328125,7060.575195,8487.246094,6722.45459,null,286,"fragment?",null,null,2765]
[721.5814813430201,578.2552728,73109.61719,50794.04297,29514.00586,81831.94531,53177.21484,28250.41992,53905.22656,43932.32031,31732.90039,85089.39063,44157.55859,53853.29688,0,0,0,55055.07813,41726.01953,29021.86719,21721.24609,13901.62891,12274.14551,null,287,"bp|C13 isotope #1",null,null,2767]
[110.01294844917122,2161.57616,79553.25781,88505.10156,87131.21094,92097.125,83510.79688,100159.1094,88055.58594,94088.92969,90187.92969,93335.29688,92090.84375,90218.21875,92466.09375,138776.6563,137930.9531,80386.51563,95040.89844,95061.59375,122892.5391,121103.0859,109295.9453,null,289,"fragment?",null,null,2770]
[309.1996735363795,70.21845718,27828.06641,26584.96484,18785.7168,22228.17969,24652.00781,20632.92578,19917.6543,22695.16797,23232.14258,25831.54102,21809.77148,28094.64258,25256.91797,27696.78516,29228.18359,20324.90039,26444.71289,24176.62695,27406.17773,25663.17773,25421.17969,null,290,"potential bp",null,null,2773]
[227.94759991597758,63.09221468,5915.838379,5553.505859,4330.869141,6579.038086,4210.29834,5114.569336,3502.512939,6294.765137,5181.841309,4428.44043,5129.133301,5604.586426,4437.051758,6067.30127,4860.646973,4073.04541,4233.758789,4781.624512,5061.115234,5612.329102,5008.073242,null,290,"fragment?",null,null,2777]
[189.11930912139158,1078.903347,5773.158203,6136.799316,4934.817383,3376.826904,10908.52637,5580.375,8689.386719,12229.01465,6185.359863,9473.943359,11710.55957,5516.499023,0,0,0,4941.210449,5480.734863,6076.76416,5420.094238,6984.200684,6651.942383,null,292,"bp|C13 isotope #1",null,null,2780]
[93.56600203973603,1771.027785,91972.19531,84580.25781,86178.71094,105262.3359,104655.9766,69312.74219,100024.8984,105416.4922,103659.0234,120998.2656,95064.21094,196103.9844,0,0,0,113885.3906,89851.47656,90943.10938,106009.5,89604.42969,90648.65625,null,294,"bp",null,2,2783]
[94.06762967229774,1779.276659,7590.526367,4661.097168,2962.614502,6740.20166,9100.925781,4456.904297,7469.422852,7797.902344,6493.483887,10116.26465,6848.497559,12600.66309,0,0,0,4318.000488,5726.083008,7783.458984,7763.896484,8185.740723,7620.166504,null,294,"bp|C13 isotope #1",null,null,2786]
[89.96938656212927,1624.220006,157789.2188,169531.0781,170532.0313,162537.2969,161061.1875,181769.8438,164033.3906,165114.1094,165041.7344,162696.7188,179685.7344,166809.9375,174616.3438,194674.7656,185464.0469,166676.875,182210.1563,176029.6406,179962.3281,183542.375,173748.4844,null,295,"bp",null,1,2789]
[732.5865527800615,352.402281,80506.50781,51338.57031,16803.11523,76515.63281,47114.875,17231.78906,54851.55469,34288.55859,17231.95898,35162.32813,22636.71484,12893.3584,0,0,0,20666.10156,12785.69434,5760.78418,3966.609863,2540.376221,2212.683594,null,296,"hydrogen",null,null,2791]
[717.5313779346626,357.0149488,50796.52734,57673.58984,25181.32617,62688.69531,55757.11719,23404.5957,54389.77734,42547.82031,31237.38086,31160.27344,24047.03516,33195.48438,780.3409424,0,0,28587.51953,13452.18945,13657.93652,7439.382813,7960.666992,5799.277832,null,296,"fragment?",null,null,2792]
[733.5896767229485,351.0074387,18572.6875,14283.44629,4967.585449,16693.97461,11376.58398,5492.598145,14931.66016,9099.643555,3741.272705,8326.96875,5934.706543,3424.968506,0,0,0,6588.148438,2586.871826,1420.691528,0,603.6599731,0,null,296,"hydrogen|C13 isotope #1",null,null,2795]
[181.9779208077798,666.6319987,63520.24609,193954.5781,99560.76563,52537.99609,36981.33984,46048.82813,34903.05859,33193.28516,32028.30273,37122.97266,32691.39844,35846.01953,100445.3203,51119.08594,81919.14063,36549.55469,31642.03516,48157.78125,41592.9375,62497.73047,31966.95703,null,297,"bp",null,1,2799]
[87.01420162751604,873.3951445,8950.602539,6357.571289,5924.388184,7694.250977,6431.631348,5067.36084,9107.487305,5497.650879,5326.990723,7031.067383,4898.461914,6415.192383,1066.691772,1394.080322,1376.846558,7515.965332,9385.605469,10945.5498,12071.83984,15338.89844,12395.74609,null,298,"formic acid",null,null,2802]
[134.02273238766153,874.2570055,3685.584717,2306.214111,2436.623779,3369.284424,2030.632935,2061.468262,3300.504395,3048.337402,1844.505981,2541.609131,2682.197021,2362.208008,0,0,0,3923.346191,3664.003906,3798.881348,4627.214355,5647.488281,4880.094727,null,298,"bp|C13 isotope #1",null,null,2804]
[661.5238217230212,405.8084412,113669.4766,131682.4531,82335.96094,88981.89844,61840.95703,75454.78906,28414.33008,49131.59766,99707.89844,98250.5625,101457.7891,187926.5469,0,0,0,93869.41406,18295.76953,5137.984375,6848.463867,1849.609009,6430.166504,null,300,"bp",null,1,2808]
[650.5271632421621,260.2615543,182589.8438,116789.8359,58685.45703,186647.1094,116053.2188,69424.39844,143723.9531,95040.63281,52468.65234,138073.4063,89917.57813,83925.28125,0,0,0,89616.07813,68216.64844,43586.92188,30692.09766,19998.76172,16046.33203,null,303,"bp",null,1,2811]
[604.5438196972899,268.1341407,108963.6875,76447.78906,29959.75586,112985.3594,72374.08594,33797.05859,90527.39063,63579.39063,29880.86328,85475.22656,52757.67188,44009.10938,1009.580688,955.0200806,795.4088745,53193.90625,35319.50391,21042.33008,13167.08398,8127.588867,6349.931641,null,303,"fragment?",null,null,2812]
[651.5304271776758,259.3348897,83912.74219,51030.32813,26818.56055,77579.60938,55020.38672,30885.21289,63483.26172,42728.23047,25568.58398,61102.42969,37649.63672,38512.67969,0,0,0,36275.40625,30505.64453,19557.19336,13893.26758,9283.541992,7736.042969,null,303,"bp|C13 isotope #1",null,null,2815]
[576.5122028286281,265.0144748,27979.44336,20662.20703,6971.199707,28887.83789,19914.14844,6747.264648,22077.05078,15748.2373,6318.719238,16683.74023,10184.59668,4000.540771,2141.298584,2639.168701,2723.884277,14285.54395,10871.51172,8205.332031,6189.717285,4482.925293,5161.248535,null,303,"fragment?",null,null,2819]
[887.5598784309227,264.6856656,23123.67188,10051.15723,3496.601807,25486.0918,10548.04785,4182.760254,20840.36914,8418.697266,2859.649902,17468.65625,6623.96582,3404.335449,0,0,0,13128.50977,9241.930664,8722.853516,4369.879883,3136.233398,3175.976074,null,303,"888.57-H2|C13 isotope #1",null,null,2821]
[404.196242500981,267.4723787,13444.40723,10802.31934,9374.046875,13327.27539,11763.89551,10811.58008,16990.99609,10060.13477,6600.582031,11793.94727,12897.4082,13974.4707,4701.838379,5472.399902,4591.441406,10660.58984,9877.53418,8671.228516,10604.99805,9103.330078,11551.7041,null,303,"fragment?",null,null,2824]
[577.5153733241119,266.5732865,12006.72461,9172.758789,3535.582031,12582.82422,9168.563477,3333.267334,10456.62207,7078.694824,2636.798096,7948.547363,5166.95459,1740.068848,1485.666504,1104.484863,1118.44519,6521.256836,5172.30127,3141.616211,2691.79126,1521.486694,2440.245361,null,303,"fragment?|C13 isotope #1",null,null,2828]
[623.4992861896009,258.3984443,11555.88184,6731.470215,2963.269531,10655.14258,6771.330078,2297.400635,8286.383789,4926.756836,1981.601318,6648.316406,3751.477295,1933.304565,0,0,0,4701.225586,4318.330566,3646.559814,2964.345947,2506.393555,1770.764771,null,303,"625.51-H2",null,null,2831]
[482.2380606129787,256.9499978,10028.08301,8625.241211,6314.241699,7770.342773,7756.525391,6851.11084,8150.934082,10015.80664,4947.946289,5671.165039,6957.511719,5287.176758,0,0,0,5825.421387,7553.163086,5937.362305,4665.14209,3483.074463,3005.101318,null,303,"fragment?",null,null,2832]
[822.5415694545146,254.3950568,9525.714844,6804.927246,4158.004395,8654.208008,7994.476563,4690.990234,6735.672852,6371.449707,4412.98584,8182.206543,5255.960938,7328.55957,0,0,0,3944.859619,3676.144043,2951.443604,2466.686279,1359.520508,1313.048706,null,303,"potential bp",null,null,2834]
[883.5282730402365,259.4989421,7759.384277,5470.86377,3805.217529,7712.666504,5849.266113,3797.770508,6146.581055,3714.925049,4048.963135,4723.814941,2864.710449,2894.51416,0,0,0,5272.964355,3087.256104,3101.221436,2149.44458,1391.209106,1662.234985,null,303,"potential bp|C13 isotope #1",null,null,2837]
[846.538617825114,253.3820004,5432.02832,4917.045898,3388.4375,5967.884766,5058.165527,4200.239746,4581.675781,5660.193848,3456.800293,6379.107422,6118.390137,5823.555176,0,0,0,2949.726807,2661.302979,1625.285645,1283.937622,1097.28064,850.2664795,null,303,"potential bp",null,null,2841]
[928.5867749621021,260.454333,4720.26709,3667.458984,3100.61792,5194.527344,4715.987305,2906.23291,4858.416016,3514.290283,1706.019165,5437.95459,3329.672852,2515.366699,0,0,0,3320.250488,2439.422363,2669.270996,1307.963257,2139.241455,1285.140991,null,303,"potential bp",null,null,2843]
[287.0576675537555,317.2425985,0,0,0,124747.0078,163329.4688,86010.07813,125301.0938,181931.2188,91554.39063,109180.1875,105033.8359,149632.75,0,0,0,85435.24219,86864.46094,96647.34375,88605.25781,84631.75,77429.82813,null,305,"bp",null,1,2846]
[126.04302535467552,441.0098999,103197.3906,95136.25,79127.3125,81746.58594,152589.0313,60335.23828,145501.8906,138097.5625,98056.60938,86153.13281,123302.1094,135347.2656,790.1382446,0,464.726532,38845.60938,135889.7188,158399.6094,178112.8594,155297.3438,158471.25,null,307,"bp",null,1,2850]
[116.04736532298922,440.2601132,16529.79492,12671.92188,12152.93066,15287.92773,23983.10547,10447.4209,22122.33008,22245.31055,16267.24512,11962.3916,20462.71875,23141.18555,0,0,0,13980.08105,19006.54883,29715.68359,28936.32813,27001.99609,30267.7793,null,307,"fragment?",null,null,2853]
[437.29057633850306,443.8204447,20545.63672,8645.092773,7073.107422,11687.32129,9394.381836,5449.799316,29159.95898,9214.458008,6260.868652,7284.071289,11682.96875,6253.810547,0,0,0,5156.519043,18948.76172,20219.37891,18895.6582,17489.64063,13967.01074,null,307,"potential bp",null,null,2854]
[243.09358470524276,440.4386681,8355.845703,7227.625,4604.29834,4188.798828,10072.46387,6437.676758,10404.33984,8056.863281,5906.529785,6213.789063,8145.453125,8968.291016,0,0,0,4489.464355,8643.814453,9385.603516,9123.379883,7718.835449,8047.645996,null,307,"potential bp|C13 isotope #1",null,null,2858]
[127.04629706248336,440.4258915,3662.786377,3691.605469,4372.98291,3767.996826,7134.601563,2596.057861,6528.236816,4746.623535,4313.95752,3987.147705,3682.076172,6829.876465,0,0,0,3395.114014,5102.051758,6113.691895,4705.261719,6026.021484,6509.90918,null,307,"bp|C13 isotope #1",null,null,2859]
[778.5333187645934,456.7801683,34366.28125,81174.20313,46145.30469,22408.33594,64580.21094,43118.5,24547.12109,63512.77734,32617.98438,13234.57129,54382.86719,26736.68555,0,0,0,35202.92188,47607.89844,49710.06641,39394.98047,41911.94531,37613.60547,null,309,"bp|C13 isotope #1",null,null,2863]
[308.19636315368257,1686.785703,125699.4922,119562.4297,107765.9141,109060.2344,109305.5391,112023.8281,115832.1953,108579.5,121926.6875,98309.46875,115109.1094,112628.3203,120646.1797,169545.8906,135195.7344,96006.32031,128454.2969,117711.9922,162557.2656,133101.7031,133259.9063,null,312,"bp",null,1,2866]
[206.97800484697748,91.06809489,147905.5313,92088.67969,85799.67188,128579.8359,58561.85156,60637.63281,90555.28906,127854.1719,123224.5234,107139.3984,91187.65625,163810.6406,137613.5781,109559.2891,86022.21094,107691.2734,97372.64844,105155.4063,121998.0703,112676.4531,110778.3594,null,315,"bp",null,1,2869]
[262.13108015163976,799.9743805,1424.842529,2575.209717,10546.13965,0,4768.915527,8593.225586,1007.55957,4588.416992,12236.3252,0,5937.5625,25896.2793,0,0,0,2536.462646,3093.157715,3483.629395,3098.293945,3642.140137,3571.819336,null,316,"potential bp",null,null,2871]
[145.97313195743257,1054.279053,108155.2109,110267.2969,120748.5234,114384.8984,108637.3203,111048.7109,105467.8516,116930.8047,115010.6484,115109.1406,110584.3125,109012.7031,154577.1719,146832.5156,126647.2656,109175.2422,113416.9219,113119.25,109190.6484,101136.8828,87214.27344,null,319,"bp",null,1,2875]
[679.4722393848778,300.5492365,80758.28125,74831.5625,154312.0469,136947.375,123331.9922,142677.2031,133229.75,130597.7266,113590.6641,141432.7188,103211.75,140690.1563,126919.1719,58800.12891,84271.0625,137805.2969,100104.875,70051.20313,54484.65234,62615.57422,41796.47266,null,320,"bp",null,1,2876]
[656.4620701404959,300.2851417,8202.529297,7776.472168,11121.73047,14272.69238,7768.009277,11099.03027,9109.264648,9768.286133,9606.21875,11006.13184,9018.294922,15472.91602,14117.83984,9625.412109,8339.511719,11716.6084,10714.45215,6818.149902,7597.658203,4177.081055,3930.549316,null,320,"fragment?",null,null,2879]
[282.0116201797844,1081.411662,90043.47656,64750.71875,44617.75391,52628.74219,46258.71484,41501.72656,35748.36328,33217.19922,28293.5625,28155.52734,36024.52734,75947.54688,0,0,0,34805.72266,34962.50781,33633.64063,34802.10938,36505.46484,30817.20117,null,321,"fragment?",null,null,2882]
[385.2679260884728,311.3710613,0,3626.334961,4060.047607,0,0,2306.13916,0,935.7733765,2882.68457,3109.656738,2124.503906,0,4943.005859,9289.875,8043.895508,1595.354126,4740.195313,5904.834961,4782.559082,5062.6875,3677.206055,null,322,"potential bp",null,null,2886]
[338.33792380560806,308.8537133,19713.0918,13930.99609,31294.46484,28022.93555,24495.44336,15679.82227,29161.86523,14000.03613,23940.46289,12070.85059,14735.12695,16355.85352,11810.23535,10009.7627,7412.652832,18964.14648,23286.41016,25619.00391,24757.21289,16108.94238,17094.52344,null,323,"bp|C13 isotope #1",null,null,2888]
[119.01636710619186,24.74069687,53662.96094,53152.29297,55458.24219,48582.46484,56790.20313,54930.30078,58214.625,58501.82813,61799.53516,56814.35938,59783.34766,56350.51563,51150.32031,60826.64844,61652.04297,56213.47656,49121.24219,50324.49609,61282.05469,58816.26953,55447.07031,null,324,"potential bp",null,null,2891]
[473.01365750647693,454.2795701,19548.75,17404.4082,28639.03516,33487.50391,23543.9707,17303.27539,16944.93359,16016.00488,28241.0332,29717.88672,28580.79688,33038.82813,25817.62305,14559.72656,43449.02344,10484.39258,5396.963867,3143.512939,3839.759766,3345.466309,2458.116211,null,326,"halogen (F) exchange (hydroxy)",null,null,2895]
[170.9843580637991,2275.838577,141470.7188,122714.7344,119403.7656,136635.9063,137408.9219,135046.0469,130893.5078,145299.9063,121187.3047,135073.4063,125893.5469,109457.7031,138902.625,132897.5781,104650.9609,124858.9219,132287.1406,121404.1797,135927.6406,138916.875,114030.8125,null,327,"bp",null,1,2897]
[145.9730769574095,1106.706183,49415.90234,54675.72656,60217.76563,55357.21484,52294.54688,69812.58594,51790.92188,58754.54297,56139.55078,57013.29688,55612.45313,62581.15234,144603.7813,135049.6094,107083.7656,57501.14844,60734.12109,53517.23438,56503.67578,49810.57813,46759.19922,null,328,"bp",null,1,2898]
[765.5302457583109,346.4267222,80585.08594,61225.26172,30920.81445,92059.61719,61221.34766,33098.61719,77703.94531,53418.26563,28891.2793,52810,39061.63672,27686.56641,0,0,0,32834.46875,21869.50977,15627.24414,11473.35938,7194.268066,6862.168457,null,329,"double bond",null,null,2901]
[766.5332761793845,345.9742771,40525.35156,31223.35938,15549.5625,39310.04688,31381.67188,17020.15234,31459.58398,21503.00586,16745.94922,24051.25977,20145.97656,15325.36133,0,0,0,18323.95117,11620.27344,8224.107422,5336.052734,3930.996338,3410.535889,null,329,"764.51+H2",null,null,2904]
[776.5523834117294,340.8079325,10028.62402,9645.791992,2654.954346,8017.069336,9919.545898,2270.054443,5459.098633,7141.976563,2153.744141,7664.422852,6429.501953,3636.87207,0,0,0,3209.992188,2102.596436,1458.715332,0,0,0,null,329,"potential bp|C13 isotope #1",null,null,2908]
[737.5356185865671,344.9406006,6702.4375,3073.844238,0,6968.698242,3187.886475,0,5280.78418,2836.666992,0,5196.909668,2372.234131,0,0,0,0,2922.60376,1833.193604,0,0,0,0,null,329,"fragment?",null,null,2910]
[341.1951152065995,362.4150035,0,0,9116.582031,0,4695.90332,8652.402344,0,0,10541.08105,0,3920.247559,15374.41992,0,0,0,0,0,0,0,0,0,null,331,"potential bp",null,null,2914]
[435.334723083214,304.6931015,55496.05859,80716.79688,11970.54102,16215.93457,15933.23828,18068.83594,13412.39941,10870.4248,10405.41016,13198.63379,10745.25293,36431.66406,467.4785767,537.3592529,0,9050.625,9052.118164,9685.490234,10186.64551,9932.946289,7018.844238,null,332,"fragment?",null,null,2917]
[436.33843276428524,305.7406718,14104.38965,24734.96484,3832.783203,4028.220215,3628.086426,6076.934082,3022.602783,5022.625488,3046.595703,4744.09082,3298.021484,8812.944336,0,0,0,2038.60083,2693.091064,3439.176514,2301.890625,2859.531738,1965.442749,null,332,"fragment?|C13 isotope #1",null,null,2920]
[463.3657701361131,303.4826004,20603.24219,14659.96484,3331.962891,3867.02002,6841.238281,2827.405029,9147.834961,3715.761963,3411.841309,2814.280029,4156.150879,12310.91406,927.5050049,0,800.2346802,6502.619629,6658.17334,5792.929199,6819.550293,5938.217285,5336.332031,null,332,"fragment?",null,null,2921]
[418.2330030083426,373.6165638,70939.49219,55137.51953,0,104203.6016,0,0,65905.1875,47204.01563,8423.334961,141231.5,0,2516.637207,107336.9297,939.5565186,0,95104.42969,98337.96094,103912.4531,109965.0938,101674.5,95346.11719,null,335,"bp",null,1,2925]
[340.1886257747914,374.6018753,45941.59375,38230.00391,0,40343.77344,0,0,39262.59375,28861.65039,4851.148926,47987.90234,0,1874.435181,73261.60156,855.6567383,0,30657.38672,27407.19336,28979.51953,30627.9668,33091.4375,29362.50781,null,335,"fragment?",null,null,2926]
[101.52815687678697,1547.550485,114904.4688,115103.8125,120250.625,115173.7891,113064.9063,104456.3906,126950.1797,123545.2266,119218.4688,123082.9531,116185.8359,115471.3672,118081.4688,137986.5938,131403.9219,121469.8672,116126.9609,119677.5078,128068.8672,130957.8359,122845.8438,null,337,"bp",null,1,2930]
[205.04805897495802,1378.181105,136419.8594,70674.32031,38753.88281,113336.5938,97700.82031,52412.69531,119861.2422,91544.74219,48654.0625,121505.2422,65799.71875,73355.90625,0,0,0,68714.77344,71469.39063,70233.97656,70327.07813,68419.94531,65608.09375,null,338,"fragment?",null,null,2933]
[377.89288024280273,1380.720959,35719.01172,31555.79102,22918.0293,29670.7168,33334.13281,21329.52148,37251.21484,31100.54102,22002.43164,36268.62891,27112.55469,25836.6543,6759.926758,6806.17627,6624.307129,34975.88672,24759.91016,27093.16211,30346.89258,32009.92578,29704.41797,null,338,"potential bp",null,null,2937]
[295.0173507583324,1377.653341,34784.57031,16401.37109,9160.068359,27296.62695,21302.51172,12369.01953,28480.79688,21950.00195,12673.50488,29605.08203,15305.60645,17354.45313,0,0,0,16941.35742,16240.81348,16926.23828,15159.71875,15245.0332,12705.13867,null,338,"potential bp",null,null,2938]
[430.99224073041745,1376.963894,15673.32715,7235.030762,4157.65918,11307.30859,9312.155273,4945.401367,12295.00586,8937.37207,4505.539063,13541.44141,5894.595215,8390.799805,0,0,0,7684.925293,6774.88916,7943.526367,5767.437988,6074.739746,5580.320313,null,338,"potential bp",null,null,2942]
[498.9796052144023,1374.956116,11427.41406,5543.363281,3074.453125,7980.682617,6675.548828,3006.217529,8897.788086,7579.788086,3034.169678,10462.19238,4293.739258,5432.956543,0,0,0,7098.777832,5119.788574,4335.835449,4308.969727,4712.503906,4940.092285,null,338,"potential bp",null,null,2943]
[257.8920820659164,1381.216675,7486.15625,5568.468262,4027.352051,6772.335938,5834.614258,4737.467773,5491.449707,5915.967773,3483.158203,5380.115234,4370.340332,3370.186279,824.2828979,1095.903931,745.7788696,2778.046143,4116.341797,4305.853516,5615.813965,4574.624512,4874.988281,null,338,"salt (Na<>K)",null,null,2946]
[206.05123336666605,1379.841668,5000.904785,3139.046143,1575.118774,4577.915039,3472.161865,2111.229492,4630.700195,4204.980469,2179.237061,4577.422852,2739.783447,3177.119873,0,0,0,2744.571533,2938.942139,3217.645752,2864.904785,3207.490479,3056.905762,null,338,"fragment?|C13 isotope #1",null,null,2949]
[137.50355562071613,2269.116176,118299.9063,114152,114834.6563,113535.9922,115355.4688,121309.9922,123006.7969,126575.9375,123749.8438,117539,118453.1875,135562.9219,128460.5,131947.7656,116840.5781,109857.1953,135011.3594,120067.5859,127398.4375,117915.4219,126844.3828,null,340,"bp",null,1,2953]
[260.02970166110504,1071.088325,120316.4063,82691.5625,66728.375,62008.10938,43256.96484,59061.87109,33180.63672,43550.125,33032.63281,31038.31445,40854.69922,121757.3828,0,0,0,37481.78906,37493.69531,37546.71484,37800.50391,39139.01953,32567.9668,null,341,"fragment?",null,null,2955]
[115.02213527156279,1400.771891,12240.72656,4146.057129,3230.209961,17809.89453,1941.903076,2954.057373,5817.99707,2402.885498,3647.396484,6586.84668,3412.100342,52012.86719,12231.15332,3018.211182,2311.301758,5530.882813,5817.112793,4650.473633,5868.680176,7985.506348,5761.923828,null,343,"fragment?",null,null,2959]
[141.9830097405119,1398.046189,6159.739258,2252.209473,2570.733154,9984.40918,1348.270996,1666.148071,2686.102783,1764.270264,2594.264893,4053.631592,1972.880127,23131.75,5592.847168,2039.96814,1630.96167,3935.197754,3421.740967,3166.379883,3546.397461,3967.220703,3116.203857,null,343,"sodium-formate",null,null,2962]
[189.9720178711482,2204.407657,99336.32813,106013.3125,95764.46875,90994.55469,103388.5,104514.6328,93965.14063,108089.7734,86465.875,96006.35938,95332.25,101027.8672,96984.70313,108939.0781,128780.75,104884.3281,103669.6016,108111.9141,105489.9531,102437.2422,105861.1563,null,345,"bp",null,1,2964]
[262.9259127704316,2202.906227,12979.83887,10050.5,9539.885742,9413.105469,10694.37598,13616.09082,11813.45703,9690.200195,11383.67773,10666.3125,12683.48633,10783.4502,13816.5332,12098.21484,10944.5918,10210.45313,10869.75488,12666.18066,14294.63965,11996.84375,10145.2998,null,345,"potential bp",null,null,2965]
[285.30320257238265,700.0053338,106310.8672,88497.73438,61652.23438,97740.46875,100915.2656,51091.21094,91142.34375,100332.5078,56612.57813,127743.4453,96225.20313,88624.08594,0,0,0,47377.08984,50481.28516,38611.78906,29180.57617,24694.2207,17027.69336,null,347,"bp",null,1,2968]
[780.545493005229,531.8962145,124248.9609,21483.31445,15660.8457,103334.2734,16762.57813,16548.51367,24365.83008,17326.31445,26849.34375,34466.45313,24759.6543,114906.6406,1047.026733,0,0,38146.13281,30454.95508,38122.17578,42466.36328,38544.73828,35217.08594,null,348,"bp",null,1,2972]
[725.5530116289605,510.6305593,23062.03516,44558.70703,38933.52344,41959.28906,45310.77344,42639.93359,40031.07031,43492.33984,45877.44141,45408.10938,40999.05859,31510.21875,0,0,0,39310.98438,37429.75391,40934.35547,54027.3125,50830.25781,43661.48047,null,349,"bp|C13 isotope #1",null,null,2975]
[710.5326791773373,515.1648236,8938.311523,7755.301758,10287.2334,6393.436035,8684.520508,5913.070313,8142.072266,6204.390137,6768.940918,7584.787109,7051.119629,0,0,0,0,7424.40625,6666.70752,7668.275391,11543.73242,9370.800781,9519.105469,null,349,"methylation (-H2O)",null,null,2977]
[755.546873860035,491.4395549,118778.5859,86719.71875,57751.91797,120295.1328,82478.94531,58963.98438,66092.20313,74355.61719,54249.80859,73403.75781,43172.81641,40144.64453,0,0,0,120957.1094,53659.26172,54943.15625,58183.54688,49075.79297,48499.31641,null,352,"bp",null,1,2981]
[89.04340575885327,1094.47584,118781.1016,90188.39844,71814.97656,0,0,0,110392.4219,0,74628.60938,0,75396.64844,88268.89063,0,0,0,39578.28516,87445.4375,88768,0,82890.20313,82830.97656,null,354,"bp",null,1,2984]
[207.03204585153057,2161.562872,107905.0703,100188.9141,108954.1953,97600.78125,97262.34375,100347.625,114239.2969,103131.7109,91021.375,116040.6797,118196.1172,115302.9375,97132.59375,105096.8516,112819.3672,90985.58594,105778.0625,103690.6406,105168.1719,112097,106972.5078,null,356,"bp",null,1,2987]
[111.01060819458542,2161.794259,33311.57422,27649.64648,39961.72266,33136.77344,29560.32227,37504.60938,29199.41797,32284.125,33444.09766,32073.14844,33212.51563,33851.13281,28613.70313,39786.77734,43879.14063,26059.85352,32282.47656,33410.54688,41564.17969,41984.63281,37257.38672,null,356,"fragment?",null,null,2988]
[786.6634225780443,499.1672177,63488.44531,73287.55469,16349.7168,44674.29297,62402.30078,19158.07617,70149.69531,65250.96484,30436.45117,49719.88281,61024.21484,22156.42969,0,0,0,31307.14648,33462.97266,15301.63867,12437.43652,9103.475586,5136.916992,null,358,"784.64+H2",null,null,2992]
[784.6468496583941,499.3584425,37888.75781,40835.22656,11006.46094,25557.59375,39149.44922,14737.50098,41316.88672,41959.28516,13823.58301,24503.20117,40924.26172,14281.74805,0,0,0,25493.54883,22961.77539,18370.39258,12440.15625,9570.943359,6543.821289,null,358,"786.66-H2",null,null,2994]
[810.6630448094222,496.8841112,31870.73438,31073.26172,6970.897461,21586.9043,27241.23242,9192.647461,28374.40039,26456.54297,11599.82227,22014.95703,32837.11328,9256.751953,0,0,0,17236.83594,21547.73242,13946.65918,9809.240234,8122.082031,7200.449707,null,358,"double bond",null,null,2997]
[815.6955295407295,496.3066125,18554.04492,19869.83984,3042.976074,11501.73242,12716.50098,6106.719238,15956.64551,16048.07813,0,15603.26074,15017.74609,0,0,0,0,10426.44727,8263.323242,0,3486.535889,0,0,null,358,"811.66+H2|C13 isotope #2",null,null,3000]
[406.3387986115783,493.2753967,6892.366699,10037.0332,0,2751.637695,3406.609863,0,3450.485352,3346.072998,0,2535.208496,5489.132324,0,0,0,0,4222.790527,3755.344727,0,0,0,0,null,358,"multi-charged (2)",null,null,3004]
[801.6802686210532,495.9574005,6100.271973,9022.651367,0,8191.510742,9178.700195,0,7310.40625,6890.006348,0,8653.917969,9248.583008,0,0,0,0,5287.862793,3731.041016,0,0,0,0,null,358,"801.68-H2|C13 isotope #2",null,null,3005]
[158.96191366703638,28.62041891,99645.10156,89558.63281,114537.3828,100129.2734,106476.0859,108519.3906,102550.2344,95709.01563,100303.375,99329.07031,103010.4141,92217.14844,87312.26563,101167.5234,106655,104029.9219,112122.9844,104085.6328,98996.09375,93011.36719,100899.625,null,359,"bp",null,1,3007]
[468.5710517907706,1424.608176,20252.62109,14688.56445,12766.37207,0,0,0,7039.337891,0,23489.58984,0,27947.89648,18193.39844,0,0,0,0,15759.64258,28352.63477,0,32066.05078,11111.08984,null,361,"potential bp",null,null,3010]
[101.52818437680213,1511.768584,96553.61719,100496.9688,99794.78906,100014.4688,98767.71094,103434.1953,105968.4141,94087.25781,108977.8672,99893.34375,97958.10938,95847.26563,99720.24219,113130.0859,107664.5391,91866.8125,96239.77344,89788.71094,102873.6172,93761.46875,99192.09375,null,362,"bp",null,1,3013]
[482.2058854030954,1414.132229,32494.32031,6280.864746,4345.897949,26114.72852,5062.552734,3850.027344,9635.614258,7480.01416,8704.382813,10466.62402,9982.985352,70132.21094,0,0,0,12100.62305,12758.41016,10121.77539,10353.68359,10886.2207,11725.23438,null,363,"fragment?",null,null,3016]
[78.01061304693383,2576.397624,95909.84375,105092.7109,96821.375,100768.2422,95642.8125,96645.85938,95329.79688,92852.17969,88732.33594,88677.75,93661.73438,96535.64063,97915.52344,104381.8125,108220.4531,89976.03125,105927.9297,93773.47656,112137.8672,99815.42188,97166.80469,null,365,"bp",null,1,3019]
[130.99597612537548,1467.819516,63152.10547,72246.55469,77062.42969,54261.94141,59858.68359,77662.75781,59719.66797,58193.47266,54395.79297,57361.71484,72297.72656,53785.56641,77581.75,111544.8906,64201.73438,50506.63281,68629.5625,65987.47656,75770.67188,68266.04688,60639.55859,null,368,"bp",null,1,3022]
[101.52819857680997,1269.136201,85924.9375,81311.99219,83034.35938,77685.53906,82814.5625,81746.77344,85728.41406,87002.89063,95182.8125,95221.09375,89655.92969,85137.92188,90094.63281,104802.625,107374.8594,85873.54688,87808.91406,86827.92188,99647.51563,88625.32813,95360.73438,null,372,"bp",null,1,3026]
[685.4699288434451,352.7017029,0,5045.660645,6282.070313,0,4476.543457,7922.845215,0,4166.768555,5226.817383,0,2737.213135,2941.844971,0,0,0,1034.585449,1054.578247,0,0,0,0,null,373,"double bond",null,null,3029]
[159.02730288991387,969.1958174,3373.233643,1483.092773,0,0,6091.375,0,6092.62793,4263.60498,0,0,1800.850342,0,0,0,0,0,2029.184814,4516.611328,8331.890625,8286.992188,6763.169434,null,374,"potential bp",null,null,3031]
[78.01061200693331,2535.898112,95909.84375,101638.9531,101754.5781,93769.71094,84281.64844,91783.85938,106488.2578,92407.625,93322.22656,84364.80469,91761.07813,82105.60156,89913.875,106697.5313,98903.25,88152.52344,105927.9297,86968.6875,96579.16406,99815.42188,104397.1016,null,375,"bp",null,1,3032]
[564.5587795635719,306.1703522,63386.46094,55023.12109,8687.736328,69684.99219,13083.99609,6258.973633,72552.57031,39908.61719,5032.518066,71755.89063,12884.50195,5304.188965,23186.74609,1818.628784,0,19577.61523,12665.5166,6827.462891,4042.227539,3278.639893,2552.286133,null,377,"potential bp",null,null,3035]
[674.4581610127811,305.0009998,13824.33691,8923.192383,5371.634766,11016.22949,4088.486816,7978.116211,12937.87305,10933.61133,8560.722656,14530.09766,3892.632324,6966.654297,6089.763184,1532.301025,1358.584839,7100.410156,8716.749023,7241.675781,4970.916016,5994.512207,5876.594238,null,377,"potential bp",null,null,3039]
[202.04519367034257,928.8156637,52604.23047,46866.08984,35349.94141,59823.70313,41928.75391,105402.375,56158.35156,41594.70313,38382.16406,48304.4375,43271.48438,28377.86328,0,0,0,59699.21094,50141.62891,43172.19531,41744.49219,43344.03125,48653.79688,null,380,"bp",null,1,3042]
[181.97792430778057,369.0893322,30713.84961,46157.64453,60139.74219,24080.35156,38285.91016,45387.89844,39591.8125,41344.17578,32492.29102,26185.83203,27850.49609,28101.16406,46670.03125,56524.06641,104980.6953,31748.89258,48090.92578,55932.21484,43661.14453,56965.49219,32201.94727,null,382,"bp",null,1,3044]
[835.5361478977266,316.5291663,103274.8594,58418.01953,26431.97852,99878.76563,65712.71875,31640.9082,68660.92188,54301.52734,26346.22461,64283.04297,51580.52344,37346.10938,0,0,0,37807.08594,24117.1875,13834.43359,9935.037109,5351.446289,4684.697266,null,384,"bp",null,1,3048]
[798.5607932092968,320.1341877,26939.3418,12025.63379,4428.830566,25949.87891,10528.93164,5363.96875,16079.63672,8048.766602,4700.213379,18157.47852,9693.793945,10785.80859,0,0,0,8263.148438,5585.431641,3407.27832,1840.947021,0,0,null,384,"fragment?|C13 isotope #1",null,null,3051]
[372.34345225466865,314.7662218,15373.51367,4725.674316,4657.994629,11970.12402,5275.112305,3507.439453,12585.67285,3275.764648,4663.476074,16060.20508,3699.491699,4627.152344,0,0,0,6547.396484,5506.34082,5133.237793,3905.163818,3228.535156,2486.896729,null,384,"fragment?",null,null,3052]
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[100.26767858155034,2256.90146,59931.18359,59561.41406,76494.1875,24349.92578,15095.73145,19229.18945,22865.10742,15383.29395,78859.96875,19682.12891,98173.8125,54248.05078,18670.44727,13790.63477,93268.5,10955.85254,62359.45313,93590.77344,17913.87305,101981.9766,41474.66797,null,387,"bp",null,1,3059]
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[604.5436354970075,287.265315,82017.6875,29121.86133,28391.90625,75011.33594,47192.80078,25626.8125,61476.80078,46858.4375,25808.16406,58411.29688,46796,32905.95313,0,720.3809814,0,42532.72656,35319.50391,19327.94727,13167.08398,7980.583984,6172.726074,null,432,"bp",null,1,3148]
[152.03354690834567,535.6868863,54681.92578,65953.63281,54761.46875,45072.44922,77518.42188,44412.04688,59746.8125,69118.94531,67959.24219,59420.26172,76868.89063,76223.21875,0,0,0,64423.75781,65027.32813,70948.53125,81640.30469,73109.34375,81799.75,null,433,"bp",null,1,3150]
[842.5183671568947,528.8678318,5096.267578,3055.387939,3357.640625,4223.172852,3860.778809,4107.102539,4628.901367,4060.57666,4327.791016,4788.164551,4523.777344,4310.041016,0,0,0,4602.898926,5259.958496,5876.601074,5737.67334,5957.022949,7002.463379,null,433,"potential bp",null,null,3153]
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[115.51687073794047,153.5162383,57995.89063,58989.39063,65780.57813,69918.33594,66938.78125,56989.23047,61773.35156,53667.83594,58845.78125,65630.03906,66711.14063,73510.84375,78862.47656,69530.89844,63267.61719,68508.01563,57194.40234,69358.94531,79327.875,66528.51563,62843.46484,null,438,"bp",null,1,3160]
[771.2654430611535,1167.117868,0,20304.91211,47159.36328,0,29221.46875,32283.70703,0,26957.20898,59452.42969,0,19157.58008,79232.61719,0,0,0,12527.25781,17352.87109,16259.80566,18071.86133,18840.74219,18158.54688,null,439,"bp",null,1,3161]
[176.09091422483746,1659.30238,53701.83984,57722.79297,58378.65625,51880.03516,49244.10938,55534.46875,60141.70313,58650.55469,54130.23828,54424.21875,55178.07422,59655.44531,49349.14063,47773.39453,51504.88672,62340.59375,67967.3125,66475.73438,76663.96094,73752.24219,71981.03125,null,441,"bp",null,1,3165]
[209.10278971530693,353.7581976,7739.151367,10301.47754,5673.750488,14685.79883,4009.105957,2455.276855,4512.050293,76629.70313,2571.830322,5492.880371,3163.761719,4238.074219,3414.970947,1700.497681,8817.832031,12660.76563,11913.86914,12090.00391,15688.22266,13560.08691,11716.96777,null,442,"bp",null,1,3166]
[89.51862670168533,2157.663307,58329.27344,58385.61719,59785.99609,57916.69531,65006.24219,61360.39063,58203.80469,66380.07813,61367.6875,64047.01953,57618.45313,61972.13281,63387.21875,63950.09766,75281.82031,71036.35156,67271.27344,57952.91016,65926.74219,58870.55859,55614.59375,null,444,"bp",null,1,3170]
[145.11023549291596,1022.160476,21052.86914,17305.66992,7316.664551,32273.54297,20887.0332,7701.82959,26503.09375,20960.30078,8363.385742,24296.62109,16148.78711,73767.21875,702.8596802,646.1819458,674.5271606,20674.23438,28679.80664,27775.55859,31496.48633,38825.30469,31613.31055,null,447,"bp",null,1,3173]
[521.0795887827114,413.0453881,15021.58496,14924.33496,11287.26465,12803.79883,16011.53906,9919.446289,16535.49414,14232.55957,11925.57715,14308.55957,12492.9668,17732.43164,0,0,0,20858.43359,18020.78516,16111.54883,17582.01953,16169.49902,16444.7168,null,449,"bp|C13 isotope #1",null,null,3176]
[144.757248042712,1138.23589,53387.60938,35364.30859,19286.5,12287.7832,10875.93848,4660.290527,21508.61328,12302.99512,37103.67578,11280.56055,58343.25781,28552.14844,0,0,0,0,43741.77344,66467.59375,9524.402344,72236.03125,26759.70117,null,452,"bp",null,1,3179]
[113.55104357657244,374.9114264,6128.563477,4326.795898,4789.165039,5009.859863,5154.794434,6636.10498,5751.068848,5080.472656,6818.880859,6550.560059,4991.825195,6465.135254,8492.890625,12475.52148,8788.19043,6534.969238,6189.258789,7160.914063,9326.150391,6352.710449,6636.931641,null,453,"potential bp",null,null,3182]
[310.1163715300135,909.3173286,3206.488037,12695.93945,26729.41797,1322.780762,20046.61914,19129.17383,3003.284912,21793.4707,38954.94922,1048.380737,13741.33008,72075.55469,0,0,0,8640.146484,11117.57617,11885.08105,13135.92773,9508.696289,8930.186523,null,454,"bp",null,1,3183]
[224.0084498143281,1080.689996,54128.69922,57399.74609,50211.33984,38271.48828,27357.66211,45130.41797,16809.66211,22029.87695,24953.63672,17793.04688,26721.76953,71610.375,0,0,0,27240.27734,25648.64258,21226.25,18252.2168,16097.39844,16821.82031,null,456,"bp",null,1,3186]
[441.1398123670839,634.3496738,23295.49609,18286.9043,13386.93359,19611.64453,27780.87695,13069.75195,26236.45898,22791.51758,18391.23438,22749.39258,23541.39063,21784.34375,0,0,0,22047.97656,24325.08008,20777.33203,22974.5918,24576.60742,24422.04102,null,458,"2-mer",null,null,3189]
[147.05311740828125,635.1710002,5732.433594,4820.205078,3618.234619,6004.22998,8079.947266,3411.769531,6462.322754,6078.459961,4631.765625,5787.196777,4945.085449,5757.22998,0,0,0,4373.541504,5763.311523,5594.538574,5948.126953,5593.494629,6263.601563,null,458,"fragment?",null,null,3192]
[129.51443899608267,155.5026667,51116.69531,64165.41797,62642.26172,70942.5,61785.12109,57493.8125,60882.62109,46038.75781,54295.20313,58980.19531,60836.98047,68451.9375,61902.42969,65117.47266,69044.90625,65204.41016,59739.82813,64943.83203,68151.46094,63361.49609,64834.76172,null,460,"bp",null,1,3195]
[222.0267973901098,811.9629452,6400.887207,4959.053223,5158.652344,5163.621582,6394.45752,5245.233887,8616.522461,6513.11377,3989.229248,5572.698242,4505.837402,4187.24707,0,0,676.3790283,12230.96875,12842.02051,14755.21094,15007.89355,20243.9082,16562.50781,null,462,"2M+Na",null,null,3198]
[222.1002523912946,868.3436459,2628.273193,13862.34961,10784.6582,2122.099854,15360.00977,0,1955.312012,15449.50195,52581.57813,1953.753052,13649.52051,68601.53906,0,0,0,11815.19141,12281.25195,12632.18066,11100.44043,11603.96387,10027.96094,null,463,"bp",null,1,3202]
[278.1629874492188,764.5591718,1665.832275,3520.366455,12109.89551,1508.416748,5538.538574,8382.731445,1274.883911,4303.535645,12975.94434,0,3888.242432,13956.30176,0,0,0,3871.973145,3737.003174,4280.620605,4147.893555,4153.719238,4190.779785,null,464,"potential bp",null,null,3204]
[184.1075270593629,342.9562857,16097.03027,11129.73242,20262.11328,17820.45117,13797.43457,27461.36719,21541.94141,9206.899414,20035.87109,20715.1582,17127.98633,32683.94336,20700.35938,67736.75,47619.26172,40013.97266,34700.17969,33352.8125,41921.39453,27454.84766,32814.41406,null,465,"bp",null,1,3205]
[101.01185429193549,2257.781193,61445.71484,61508.27734,57923,56191.02344,53379.66016,61705.58203,67337.78125,0,56337.42578,0,61803.66016,55893.07422,0,60881.92188,63142.87891,0,58103.25781,56567.59375,62678.03516,64726.12109,63841.14844,null,468,"bp",null,1,3208]
[80.51328146767304,1472.684985,51250.48828,49722.5,49869.17188,45516.08594,43602.86719,48744.73047,0,53739.81641,40278.31641,46662.45703,55828.64063,49222.4375,48315.16016,55523.58594,60291.21875,46740.36328,44206.67188,53580.36328,59165.26563,65657.26563,50035.53516,null,470,"bp",null,1,3211]
[243.13303380295562,1300.487845,0,9548.821289,28415.39258,0,14444.52148,23098.16797,0,14054.49414,39714.39844,0,10131.4248,65626.08594,0,0,0,10564.04102,7808.290527,9424.417969,9042.323242,9804.740234,9196.390625,null,472,"bp",null,1,3215]
[775.5646517617237,323.488218,0,54914.67969,40200.89453,0,64680.19922,42872.5,0,46608.25391,50629.60156,0,53520.03906,65608.53906,0,0,0,34535.65234,17057.29492,7034.533691,4765.440918,2647.457031,2193.547852,null,473,"bp",null,1,3217]
[171.19867022394482,716.0879953,57061.49609,57073.1875,5747.074219,46142.4375,64613.82813,6317.473145,37032.44531,63921.66016,4957.784668,43182.05078,58286.51953,6090.32373,663.149353,901.7338257,569.7868042,34119.1875,42243.92969,38580.47656,36835.01172,37797.17188,34448.69922,null,476,"bp",null,1,3221]
[172.20201170200104,716.788659,3995.434082,5027.830566,771.6981201,3496.552979,6333.036133,829.3099365,3307.080566,4912.280762,1049.295288,3510.29834,4569.405762,701.2907104,0,0,0,2887.84668,3514.16333,3855.389893,3375.400635,3654.88916,3572.49707,null,476,"bp|C13 isotope #1",null,null,3224]
[185.94892532917308,2.401655702,48709.74609,54054.71875,42465.25391,47588.28125,47614.15234,43867.33203,42118.92188,46733.46484,50713.46094,47014.19922,45348.67188,50841.08984,52026.48438,63813.92969,60316.75,42424.40625,44970.11719,52525.00391,54007.83984,58834.56641,59707.58594,null,478,"bp",null,1,3227]
[226.9753940211856,3.129537111,21074.38281,21514.88477,23117.1543,20545.74414,20418.92383,18015.39258,21758.93945,20904.05664,20272.375,21733.16016,21221.12891,21402.88281,21723.60352,26181.76172,19905.56445,19185.21094,16588.82813,18351.70898,26804.33984,22793.00391,23096.41211,null,478,"2M+ACN+H",null,null,3228]
[331.5544615424826,1216.98666,43981.21094,39463.89844,39646.68359,40229.78125,38445.33594,45283.64063,41765.82813,49100.82031,37949.65234,46255.99219,49518.94922,45738.77734,0,0,0,36367.05859,32771.4375,40336.74219,53356.36719,61178.98828,62668.99609,null,480,"bp",null,1,3232]
[129.5144111960689,133.1642863,33566.28516,50320.84766,61533.9375,58912.5625,50069.78906,51874.625,47935.99219,30420.875,31855.71484,51126.01953,53577.14453,42771.28516,56232.41016,58896.75781,57609.48438,62263.65625,51991.41016,48741.40234,62509.54297,47211.28516,61444.70313,null,481,"bp",null,1,3233]
[348.08272249809886,1180.338331,7673.587402,5954.623535,3113.935791,4499.381348,5888.60498,2165.477539,5365.796387,7001.615234,3429.93457,4319.152344,5312.785156,5331.290039,0,0,0,3975.929688,5252.868164,5238.438965,5682.088867,5989.629883,5374.666504,null,483,"fragment?",null,null,3237]
[335.1765826448778,568.9569931,0,0,1692.035889,0,0,0,1783.908325,0,0,0,0,0,0,0,0,1845.080811,1886.796631,2779.090332,4161.185059,5013.234863,5640.632813,null,484,"fragment?",null,null,3240]
[170.54498933966332,882.2367004,51033.71094,53558.57031,52225.4375,59183.67188,56937.42578,51775.03906,54329.88672,47656.50781,54132.44141,51372.66797,56019.14844,50086.46484,778.5664673,0,657.1112061,60855.26563,52403.60938,59464.38281,57078.125,56099.25781,50896.52344,null,486,"bp",null,1,3243]
[258.9939218614245,1282.322681,5134.523438,3880.745605,1984.236816,3478.457764,4254.993164,2147.263428,5696.584473,4267.300293,2710.727783,3161.599121,3355.759766,3925.964355,0,0,0,2804.208984,3665.661133,2141.16333,0,0,0,null,488,"potential bp",null,null,3246]
[387.9913290166827,916.899665,9223.917969,4465.417969,4273.15625,6692.125977,10913.29004,4645.608887,10480.68555,11683.75684,5575.023926,4689.089844,5363.648438,6457.430176,0,0,0,5014.918945,6694.0625,6529.040527,10140.44141,10477.86816,10405.19629,null,490,"potential bp",null,null,3249]
[180.0647344801015,445.9944298,28188.04688,18423.36523,23349.32813,25338.79102,27476.30859,22120.64063,19473.2168,21096.71289,24705.62109,21035.70508,21253.56836,40856.21484,39001.26953,58793.84375,49651.05859,25746.17969,42315.10938,45409.05859,46513.89453,46133.42188,47970.61719,null,491,"bp",null,1,3250]
[281.13501338746795,848.1670532,7185.76416,5858.277832,3456.041992,2975.892334,5745.143066,0,4768.887207,3982.513184,2806.370605,3705.643799,3546.650635,6070.121094,0,0,0,8400.771484,11545.4873,10743.49316,13867.83008,14581.78711,14244.08105,null,493,"potential bp",null,null,3253]
[192.96644116540776,1383.761422,39486.10156,42374.75,47313.23828,40808.37109,40284.71875,48124.88672,40733.58594,40334.83594,43769.69531,41032.76953,42796.77344,39593.23438,51539.625,57935.42969,54396.85156,44812.71094,42279.86719,44460.51563,43405.27734,44969.22266,44755.60938,null,494,"bp",null,1,3256]
[176.98874694859666,1383.972383,4499.46582,5332.325195,4764.818359,4557.444824,4590.553223,4832.811523,3829.073242,4413.725586,4921.003906,4258.868652,4642.115723,4832.008301,5205.748535,6107.743652,5324.186035,5041.602051,4720.788574,4333.033691,4768.852051,5112.168457,4853.14502,null,494,"S<>O (sulfur compounds)",null,null,3259]
[245.14502658044114,443.0412818,8871.624023,5017.407715,4963.723145,10003.77246,7647.234375,6581.138184,11164.6377,5802.055176,5127.452637,9664.12793,7290.008789,7196.362793,0,0,0,18535.62305,34305.14453,39989.83984,50358.54297,51974.09766,57583.33984,null,496,"bp",null,1,3262]
[481.3168719312716,448.5861664,0,0,0,0,0,0,0,0,0,0,0,4900.773438,0,0,0,0,3999.202881,6074.305664,5811.045898,7758.402344,5593.900879,null,496,"potential bp",null,null,3266]
[231.12183607425166,1188.110003,0,13353.54004,40466.39453,0,13796.7002,26872.10156,0,12607.38672,45574.63672,0,11242.79395,57218.53906,0,0,0,8189.250977,8905.982422,8609.837891,12758.69336,10707.13281,9489.764648,null,497,"bp",null,1,3269]
[266.10123853596286,1180.61928,0,3135.392822,10672.7373,0,4143.036621,6909.323242,0,4211.907715,10187.13672,0,3984.034912,16872.5957,0,0,0,3023.435791,3494.313965,2175.358643,2843.784912,2950.005615,2761.63501,null,497,"potential bp",null,null,3271]
[218.965453620635,486.2183723,0,0,32884.6875,28592.22266,39794.88672,31404.70703,23274.61719,29362.22461,37188.53125,27994.75977,22678.15625,56636.9375,0,0,0,24712.32617,57105.76172,32633.76953,36206.46484,47023.64063,30875.48828,null,498,"bp",null,1,3272]
[715.5520504458822,472.682724,56749.62109,36649.30469,30582.4082,40408.29297,33510.34766,33818.51953,45237.10938,39187.07422,34296.71875,35170.41016,39408.63672,53489.85938,0,0,0,29806.76758,41949.22656,34380.75781,27018.29688,25592.17383,22152.13672,null,500,"bp",null,1,3275]
[130.04600605874,452.9200033,33493.3125,21685.32422,33202.87109,30452.20313,42248.85938,41862.34375,39266.29688,35886.37109,54434.27734,16163.51953,37961.03516,23840.39453,0,0,0,38514.78906,44848.45313,51231.77344,56079.31641,51583.06641,51642.10156,null,502,"bp",null,1,3279]
[262.0743408573963,320.3955816,55536.49609,0,0,15944.62598,0,1092.408203,0,1289.65332,0,12739.23242,0,1444.983765,0,0,0,5855.658203,5563.148438,5376.359863,4889.250977,3975.13916,3628.003174,null,504,"bp",null,1,3282]
[353.08767156803106,933.3443298,34677.41406,10026.88672,6566.66748,17466.5918,42186.53125,4728.625,55426.77734,33562.40625,7902.141602,14451.71191,12635.02637,17779.74414,0,0,0,12164.47461,14738.66504,22695.1875,37130.42578,50593.95313,43417.71094,null,506,"bp",null,1,3284]
[672.472524969988,282.2305031,8683.926758,5763.107422,4067.536865,9891.392578,6201.741211,3496.704102,6924.65918,5026.424805,2770.286621,7847.856934,3586.633789,1985.674927,0,0,0,3117.349609,2144.59082,882.5523682,1003.464417,0,0,null,507,"potential bp",null,null,3288]
[866.5783378615486,271.0569382,6691.849121,4427.40625,2522.95166,5628.387695,3618.962646,2167.914551,4463.022461,3473.939209,2363.373779,3757.830566,3478.682617,2228.060791,0,0,0,3272.123047,2734.078125,1275.183228,987.4527588,0,0,null,507,"potential bp",null,null,3291]
[244.10749084504508,1413.861667,53339.94141,12431.4834,9500.554688,34661.96875,12767.74902,9486.068359,14672.27832,11095.28125,10185.06836,18990.28906,13980.20117,0,0,612.0598145,0,17317.07617,15023.72363,19072.94727,19646.37305,29002.16016,21350.10938,null,510,"bp",null,1,3294]
[199.13807933163304,536.8515625,19210.36133,7348.553711,9537.845703,4710.831055,5362.77002,2028.606567,9384.626953,7494.574707,1435.293579,7223.226074,2796.289307,6905.619141,0,0,0,12004.74609,18519.62695,26843.00586,36216.13672,52852.55859,53261.96484,null,511,"bp",null,1,3295]
[221.11999737363962,543.5385376,1643.887085,2218.858398,6263.880859,0,2231.079834,0,4038.27002,2433.918457,0,1976.980103,0,0,0,721.8997803,894.4442139,4939.039551,6516.536133,9251.525391,11872.46777,8395.958008,10146.92285,null,511,"2M+Na",null,null,3297]
[310.1781116228785,315.7769063,8669.12793,11490.84668,1803.752563,9327.888672,1323.624512,1876.992432,10581.04883,32295.64844,2394.234619,19764.77539,2466.767578,1962.752075,11020.4082,1375.922485,1344.55603,14398.32422,15039.32324,12128.74023,14011.58984,14268.0127,16029.31445,null,513,"oxidation/reduction",null,null,3301]
[275.11173651401214,1282.168669,0,5451.318848,13788.48535,0,6584.899414,12426.08594,451.3610229,6781.882813,18146.95117,0,5877.907227,19216.95898,0,0,0,3686.771484,3433.944824,3589.662842,5000.59668,4541.640137,4440.775879,null,514,"2M+ACN+H",null,null,3304]
[75.06833940202216,1222.584757,4955.353516,3854.056885,2492.861572,35213.44531,2853.743896,2259.896484,4719.187012,4367.72168,3088.645508,6879.339355,3140.583496,51045.74609,9485.65918,1813.989136,974.6071777,9967.15625,6213.983887,11704.29297,18217.17188,18358.84961,20468.88672,null,516,"bp",null,1,3307]
[507.3691718041826,576.2659437,50372.97266,24480.11914,9530.615234,36611.6875,25926.08203,7615.37793,32927.61719,18862.62695,7545.237793,27528.30859,12358.3418,8867.494141,0,0,0,16452.35352,25092.0918,23417.95313,22704.25391,23668.37695,24065.71094,null,518,"bp",null,1,3310]
[884.6117250598273,472.9392276,8956.322266,17772.40234,6622.665039,20105.63867,17966.16797,11738.81348,7870.801758,17236.16992,8042.631836,25950.39844,14169.10449,18190.65625,0,0,0,39748.98438,11160.16211,21128.66016,19265.8125,12012.28906,16413.61719,null,519,"potential bp",null,null,3313]
[234.15805840024663,976.5669963,49290.33984,30678.71094,0,30795.69141,25047.56641,0,36240.03516,22524.7832,0,16188.14844,13001.54785,0,0,0,0,16627.95703,21396.38281,18853.5918,11771.05957,0,0,null,520,"bp",null,1,3314]
[314.1588891710819,972.7222557,6195.976074,5962.541504,0,4331.436523,3445.427734,1460.552124,4799.780273,3867.835693,0,3834.595459,5272.673828,2667.844238,0,0,0,2440.765625,4783.165039,3685.351807,3598.375244,3048.507813,2006.290039,null,520,"potential bp",null,null,3317]
[257.271864823694,705.8002872,11003.56738,36203.58594,35567.25781,9659.625977,48549.35938,32461.94727,7709.580078,44849.24609,30520.92969,9980.114258,44079.33203,47238.00391,1698.296021,1100.693481,1607.397095,14361.93945,14768.58203,12589.35059,12541.77441,12962.60547,11186.4375,null,523,"bp",null,1,3320]
[240.023828869147,1434.526659,19874.16602,20719.6582,30688.94727,21009.37891,28197.65039,29118.57617,33073.82422,28072.20313,48077.3125,29917.82031,24727.01563,40242.09375,0,0,0,24975.33789,18618.33398,14366.36035,23488.79883,18004.05664,15066.13672,null,525,"bp",null,1,3323]
[226.09540982275914,467.5210702,0,9511.990234,31517.875,0,12778.95605,28498.75781,0,11500.42188,41860.29688,0,12618.77734,47753.41406,0,0,0,9037.768555,12339.19922,11639.92676,16120.12793,12083.61816,11394.5293,null,528,"bp",null,1,3326]
[468.32123422405124,304.6815491,3460.491455,0,4233.999023,5001.841797,7432.913574,4267.654785,15922.0957,9378.371094,8102.353516,21725.22461,14995.99512,22048.91992,2095.198486,1160.101074,10788.22559,8490.486328,9113.620117,7634.245117,9674.655273,5986.977051,6682.805176,null,529,"2M+Na",null,null,3329]
[605.5466759474609,270.3061058,46973.73047,31595.40039,13819.2207,46241.82031,31006.79883,14856.31641,34569.70703,27644.63086,13376.3916,36985.80859,23996.51953,20219.89844,433.2484436,0,0,23943.6582,14864.89746,8999.262695,5937.475098,3994.778076,3281.133301,null,531,"bp",null,1,3333]
[101.02218199763253,58.77941726,35885.64453,37717.97656,39676.68359,0,36407.36328,35177.84766,34665.80078,35950.18359,36277.71484,0,35196.47656,38560.32422,0,37345.50391,34365.47656,0,44848.32031,36820.14063,45829.82422,35002.79297,37261.66797,null,533,"bp",null,1,3336]
[101.03255070335221,62.61937074,30952.60547,33639.77734,31805.01172,0,31596.52148,29941.36914,31185.82031,29967.91992,31375.95703,0,30506.76367,27712.23242,0,33420.37891,32241.1875,0,31965.74609,30439.90625,32197.83984,32149.39258,28996.15234,null,533,"centroid artefact",null,null,3338]
[101.01941839610804,64.32659374,23589.45898,25262.92969,25750.62305,0,19669.23242,24480.33594,23702.16406,22705.92383,26007.26172,0,27057.41797,26565.66797,0,22616.2168,25395.79297,0,24516.19531,22951.49805,24471.28711,24485.37305,25552.48828,null,533,"centroid artefact",null,null,3339]
[137.4879576135191,993.3824754,11460.6377,20000.40234,31856.37109,34754.49609,34481.76172,33697.79297,42046.50781,37678.05859,38657.22266,30143.03516,30782.09961,30743.14648,613.1262207,795.5245361,677.241333,40072.5,29374.0332,30738.14648,36753.16797,42089.51953,45729.47656,null,535,"bp",null,1,3342]
[129.9775368249698,823.602002,29464.46289,18665.46094,16581.75391,0,6589.322266,0,10174.58984,5865.870117,34720.14453,0,31880.04102,23629.83008,0,0,0,2901.435547,19988.05273,28941.85938,6780.77832,44695.67969,13421.49707,null,538,"bp",null,1,3346]
[176.02429700805013,1240.456089,13279.27148,16595.83984,15615.71387,21750.65039,18450.91992,20877.85352,14324.27539,16977.92383,20415.93359,21444.58008,12708.13574,13993.12109,0,0,0,18354.77734,9102.759766,12201.23047,17943.11328,11310.38086,15786.4707,null,540,"potential bp",null,null,3349]
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[355.9020820645345,1359.946196,18779.64648,20216.27344,17964.23438,18031.64648,20557.48633,17556.39648,20823.54688,22750.16992,19936.55469,22049.7207,19892.15039,20953.37109,14220.93359,13382.39941,12462.31445,22575.09766,20224.37305,19868.25781,21474.81836,21617.14844,20816.62891,null,556,"sodium-formate",null,null,3381]
[233.9928220051035,1362.28,6131.725586,5845.660645,5743.007813,5851.790527,5872.765625,5348.036133,6272.505371,7109.712891,6174.883301,6299.629395,6230.831055,5590.685547,5002.667969,5592.719238,5221.978516,6119.571777,5528.594238,5964.983398,5831.513184,6491.702637,6837.616211,null,556,"fragment?",null,null,3384]
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[110.03181145949584,31.71760114,31513.33398,32192.47852,22432.35547,33502.08594,28653.26953,23996.54102,27864.66406,27618.30664,30370.8125,39635.86719,28156.15625,34238.79297,38092.39063,24477.05469,23295.04883,39485.94531,29632.21484,29603.50195,31185.83398,25513.21094,24685.40234,null,567,"bp",null,1,3406]
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[689.499800754046,353.7016686,14743.30371,38294.01172,19840.56836,18417.33008,37531.08594,18131.48047,14507.64648,32908.23047,13206.24902,5666.239746,16415.56445,6307.736328,0,0,0,13203.7627,8010.327148,5363.335449,3282.785156,2081.598145,2390.918701,null,573,"bp",null,1,3413]
[254.0779479087401,1449.934147,37549.58594,25929.5332,17639.58203,18849.37891,19602.89453,10810.3623,14256.16504,21465.70117,10900.15039,12993.28027,15010.3623,0,0,0,0,12507.21484,13834.11426,15000.02832,15799.3877,13882.42578,15690.19336,null,574,"bp",null,1,3416]
[1194.796487281532,292.2068497,20323.26367,14451.09668,16409.54688,18135.89648,14339.88867,17741.11914,13939.03223,14292.56152,20750.03711,22175.95703,10629.5332,15420.94043,10222.76953,6709.175781,5688.854004,6932.15625,6028.466309,4674.231934,2876.030029,2567.547607,0,null,575,"potential bp",null,null,3419]
[171.94902333243832,781.7519996,20801.02734,23038.64258,37109.64844,32089.96875,22261.79883,32373.97852,27084.38672,33942.65625,21640.43359,29924.88867,22239.76367,22025.39258,20926.32422,13327.52734,16633.89258,25990.21484,16837.93359,33339,29935.31836,26538.22656,23941.53906,null,577,"bp",null,1,3422]
[378.1232522482464,1306.25715,30710.81836,33002.73438,30830.40625,31197.09375,24428.43555,32331.33008,30606.62305,27158.33594,30342.45117,35903.01172,32608.04297,29160.86719,1532.168457,1753.01062,1710.176514,34967.23047,31518.34766,33239.99609,30980.81445,36529.94141,35367.04297,null,580,"bp",null,1,3425]
[143.59785074494874,1842.068332,1352.422363,8991.178711,19580.46875,1482.266113,10077.6875,18185.17578,1319.67334,9641.936523,25740.05664,1214.157471,9567.094727,36412.04297,0,0,0,6520.859863,6913.211426,6876.782715,7996.8125,6596.194824,7031.087891,null,581,"bp",null,1,3426]
[331.27227586667925,2.766380463,21343.80078,23997.92188,19887.7168,31657.0293,35744.44531,23694.84961,24774.90625,17731.24414,16727.97461,32925.26953,23801.42578,18328.47656,30021.66992,22388.58203,13105.74902,30237.24219,26180.0332,25051.95117,27903.46875,23506.76758,15900.70996,null,583,"bp",null,1,3429]
[206.09023087013063,1290.781242,1014.846252,6960.582031,26717.79492,864.0289307,9349.230469,14896.35938,0,9591.364258,29760.75977,0,7967.412598,35400.125,0,0,0,5581.53418,6542.111328,5943.922363,7188.571777,6497.159668,6867.126465,null,585,"bp",null,1,3432]
[189.13640572443364,909.8496602,10854.35645,5223.473633,2828.980469,9083.458984,2836.677979,2175.126709,8230.489258,3499.107178,2460.254883,15669.00977,4019.503906,2485.838135,0,0,0,35377.80078,28900.36523,35242.59766,33057.32813,28505.67773,26349.31836,null,587,"bp",null,1,3435]
[301.1071363049384,1483.613892,30764.64063,19454.79492,18184.85547,33952.57813,33787.05859,14537.05957,33329.78125,31615.20117,25223.98828,34208.79297,30661.36523,33250.69141,0,0,0,31748.00977,31248.31445,30879.35938,35085.58594,31926.83594,35004.05859,null,589,"bp",null,1,3438]
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[129.50174668979776,978.0759928,29889.70703,23402.93164,21789.92578,30577.79688,25341.10352,25590.76367,34753.04688,27037.40039,26505.36719,29922.64453,26742.26953,26350.77734,0,0,0,31892.97266,33068.41797,24919.43359,0,0,0,null,591,"bp",null,1,3444]
[177.0326008594072,2161.086337,0,0,0,7715.379883,0,0,0,0,0,5146.925781,0,26057.76953,9860.356445,3813,0,9548.775391,12134.54102,14108.15137,23523.32617,33983.06641,24930.08789,null,593,"bp",null,1,3447]
[136.0062019248041,2161.144971,0,0,0,5065.091309,0,0,0,0,0,4975.998047,0,19092.04492,5509.539551,0,0,5854.148926,9205.827148,10165.67188,13888.21875,19716.29102,17433.3457,null,593,"2M+ACN+H",null,null,3448]
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[435.347721885542,594.3992208,16265.96973,4963.48584,2729.83374,12288.10254,8479.441406,1502.666504,10175.45313,6190.011719,1834.730469,7897.218262,3767.88623,2353.001709,0,0,0,5810.452148,5261.860352,5483.943848,5290.727539,5732.819824,4794.881348,null,596,"433.33+H2",null,null,3455]
[480.3412332357352,590.9499478,8415.993164,5622.99707,2730.491699,6539.12207,3611.852051,1860.490845,6952.664551,3025.242432,1524.021362,6077.161133,2008.116577,2552.004883,0,0,0,4731.821777,3743.713867,5117.683105,4138.614258,4099.580078,4348.929688,null,596,"bp|C13 isotope #1",null,null,3457]
[848.6101489387577,450.548152,0,20200.62891,0,19032.10742,16603.72266,0,33056.94922,18215.98633,0,12254.85156,13199.53125,11443.86328,0,0,0,17086.59375,13994.7627,11549.67969,4875.851074,5484.0625,0,null,598,"bp",null,1,3460]
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[975.3773292130528,1441.529453,29385.55664,30045.45508,19228.13672,30608.70117,16236.14258,18870.17383,27344.22852,20608.84766,17093.25391,29374.76367,30952.89648,29361.06641,0,0,0,27256.67773,25494.20508,23075.98438,24923.21875,21021.5918,19194.15625,null,605,"bp",null,1,3467]
[753.2458209791645,1436.020562,11514.38184,14741.88672,13647.81836,16122.22754,14201.90332,14681.54883,9150.271484,15329.7168,14539.97754,17573.87695,15603.99609,17826.39258,0,0,0,18729.70313,13565.52832,18291.29492,17693.58594,14904.81738,16178.78223,null,605,"fragment?",null,null,3468]
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[120.9671223340191,754.8082828,5051.738281,5411.185059,5714.934082,4608.810059,4847.344238,4575.317871,6020.810059,5249.704102,5077.134277,4893.915039,4588.578613,5214.641602,3325.398926,2887.937988,3325.536621,5299.870117,5251.684082,4560.138672,6219.849609,5370.041504,5928.36377,null,608,"fragment?",null,null,3473]
[535.1574632771468,300.6234305,8071.370117,6859.086426,11028.69141,14258.31641,5091.381348,6065.350586,11639.48047,3360.744873,6674.713867,15871.1084,3680.72168,12487.8418,3861.945557,3449.115234,2617.645264,11247.64355,14646.30762,16933.30664,20905.43555,29766.71484,18374.95703,"CONTAMINANTDB_0200",612,"bp",null,1,3477]
[305.0544932265101,1115.764452,29598.74219,15904.79492,4629.45459,22423.08203,17328.83984,3949.089355,24311.91797,15134.96484,6560.148926,18289.30664,14168.03613,6205.504395,0,0,0,17009.41602,16741.80664,13660.82324,5705.317871,3126.216797,3316.299072,null,614,"bp",null,1,3480]
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[276.0456614031657,1483.223334,26279.56836,22997.93359,16639.05078,24680.31641,25860.42578,16310.65918,24721.07813,24248.63672,19187.02539,23508.6582,22801.54883,26318.88867,0,0,0,26202.92383,27334.02344,22602.66797,28683.23438,26479.44922,23712.80273,null,619,"bp",null,1,3490]
[804.4805566236244,301.8650469,9104.210938,7225.865723,6844.444336,9030.755859,6033.000488,6048.702637,12220.75781,7406.615723,7018.684082,8302.620117,5548.024414,7170.591797,7705.964844,3086.394287,2346.808594,6670.646484,3841.753174,3381.130371,4117.036133,2570.731201,3003.556396,null,620,"potential bp",null,null,3493]
[702.5568865981115,304.3092987,8718.395508,9617.853516,0,11281.62988,7367.375,0,8850.220703,7462.421875,0,6586.918945,7126.968262,0,0,0,0,3062.357422,2078.527344,0,0,0,0,null,620,"potential bp",null,null,3496]
[318.21945302887656,305.6113983,6525.298828,7527.921875,0,5769.897949,5810.512207,0,6826.60791,5834.15918,0,6739.932617,4229.506836,0,0,0,0,3011.736816,1833.910034,0,0,0,0,null,620,"fragment?",null,null,3499]
[758.6312826877278,502.4922504,19548.36328,25769.63672,10446.97363,18632.16211,28104.23633,12032.47559,24460.28711,24094.95898,11860.11133,16200.25781,24651.29297,17238.49805,0,0,0,15137.66211,14193.10254,7010.865723,5212.580078,0,0,null,621,"bp",null,1,3502]
[244.03707234932048,1105.388326,6739.479004,5603.252441,4643.05127,7159.95459,4149.516113,4927.054199,8521.520508,5563.53125,3274.670898,5428.706055,4425.833984,4570.631836,0,0,0,5139.587402,5460.492188,6566.574219,5321.974609,6178.875,4910.32373,null,623,"potential bp",null,null,3506]
[89.51858017166055,118.6508567,21164.3125,16726.00195,17570.03516,19833.52344,16103.60547,16203.12695,16814.59766,21713.31055,24422.20313,17640.02344,13207.38965,27273.45898,20676.4668,19734.43555,19078.08398,18628.7207,18392.28906,19071.90234,17526.22266,20753.32422,16609.19531,null,624,"bp",null,1,3509]
[662.4461662492356,347.7450954,13494.46777,16445.0293,14926.4834,20326.65039,12959.26855,16951.81836,15813.72754,9423.739258,17948.66406,17079.79297,14635.34766,26900.8125,18154.36133,9341.044922,9774.060547,24285.12109,15987.83203,13032.40527,11823.08301,12247.25293,10372.24707,null,626,"bp",null,1,3511]
[79.94054833511636,823.175136,25834.09375,24166.81836,23332.50195,22394.98828,26849.49609,21937.83789,25445.70898,26176.78906,21664.73633,23090.16602,23405.73828,20547.24609,5623.589355,5514.776855,6310.916992,21045.67188,23442.74805,24300.67773,26460.16211,21527.3418,25929.38672,null,627,"bp",null,1,3512]
[235.38438926128984,1477.491102,16149.18164,12925.68359,11609.71973,6189.850098,5106.461426,2322.722656,7534.419434,4632.097656,18754.76172,6406.726074,24156.68555,15293.5791,0,0,0,4333.594238,14776.27148,24270.44922,4584.931152,26268.56836,10574.63672,null,630,"bp",null,1,3515]
[159.0237992886887,588.1702779,12733.20898,15252.8916,10940.16504,14727.47363,20103.9082,22638.26367,14717.91211,19295.7207,25907.69336,16727.00781,24554.27148,4937.474121,0,0,0,24656.27148,17375.25781,24761.16992,25713.32813,24981.76172,21439.1875,null,632,"bp",null,1,3518]
[150.04009172359156,2192.516188,15302.66016,0,0,19821.08203,20337.0332,14714.53711,20336.71094,21439.39844,0,22586.08203,15981.67285,0,25499.19141,20360.21289,0,21230.32617,0,0,20938.19727,16988.63477,0,null,636,"bp",null,1,3522]
[261.0761844577621,1431.437778,18971.97656,15349.90625,17053.71875,20907.96094,19486.20898,12700.59668,19032.86523,25110.02344,17242.20313,20635.96094,19349.06836,21854.16992,0,0,0,19765.77539,21609.46484,21843.53711,21884.80078,20096.47266,21109.89063,null,638,"bp",null,1,3524]
[213.24561638168427,701.1762899,17845.09375,25033.91406,21758.82031,14751.67188,18362.00977,17431.87109,14072.83008,15960.06836,15024.96094,20384.39453,18957.51367,20174.26563,11842.48047,10572.61816,10587.45605,22065.26563,22137.63281,22830.92383,22573.71875,20879.99414,20186.81641,null,640,"bp",null,1,3528]
[199.04692952030544,579.5871616,9052.84668,13662.99512,13913.09766,11265.88281,15762.91504,21185.43164,13229.19336,19618.80273,24128.13281,17131.73242,24733.66016,5647.20459,0,0,0,17860.35547,20110.70508,24883.25,22011.73828,23747.92188,22832.55469,null,642,"bp",null,1,3531]
[405.1247369907007,856.5496691,12435.83789,10611.0127,13252.57422,10266.19531,9912.045898,13644.95117,9998.700195,12331.82813,16344.03027,11467.5127,14119.75293,24674.58594,0,0,0,8972.424805,8262.311523,7504.570801,9192.490234,10302.29492,8148.904297,null,645,"bp",null,1,3534]
[836.2175973778168,1410.804716,16989.78125,18486.22656,6588.59082,19404.32422,22122.93555,0,23980.03516,17427.04883,14439.07422,19474.29883,14069.0625,12276.5791,0,0,0,20302.83008,21484.90625,17365.39648,17556.03125,24632.82617,13738.64844,null,646,"bp",null,1,3535]
[519.332537982341,375.3606703,5741.187012,4717.774414,11993.58203,18536.91602,8312.322266,11388.85449,5755.278809,10972,6267.041504,22209.8125,4885.485352,24384.84375,0,0,0,9141.30957,7888.132324,5009.485352,3074.296875,1434.088257,1068.782593,null,648,"bp",null,1,3537]
[284.3271940936191,684.8348999,1398.107422,1438.897339,890.0231934,1152.389526,1189.08313,618.3897095,1023.466248,778.4082642,843.7097168,5089.210938,928.6018677,2963.094727,914.451416,0,730.5154419,1068.748169,1601.121948,1308.446533,1180.946045,1351.316528,1256.462646,null,650,"bp|C13 isotope #1",null,null,3540]
[264.14728894363134,789.7671422,0,5524.800293,20564.59766,0,7519.96875,12875.18848,0,7225.422852,20166.79102,0,5788.515137,23322.11133,0,0,0,3923.431152,5368.492188,6384.546387,5152.728516,5074.219727,4927.650879,null,654,"bp",null,1,3544]
[149.99054110381456,378.7752787,2538.271729,3366.781006,2926.186279,1959.144653,4400.96582,3221.904785,3270.768311,3058.248535,2740.981201,2709.028076,3099.743408,4088.01001,0,0,0,2694.696045,3716.789551,3929.279541,5312.305664,3822.029297,4400.072266,null,655,"plus h2o",null,null,3547]
[147.10878193135582,1777.083333,11241.32715,10941.27539,7501.598145,12796.0459,13623.73242,6810.226074,11692.77734,13432.96777,10444.3623,15894.29492,9975.168945,23084.22656,0,0,0,13235.1709,11154.33984,10240.12402,13408.99219,12317.41992,10969.30176,null,658,"bp",null,1,3550]
[353.1375161660337,808.7749939,10723.66895,7249.64502,15859.0791,11667.95898,13786.63672,13925.43359,12868.59375,12893.57617,18841.66406,11619.47754,11730.54785,22879.85352,0,0,0,10135.01563,12727.44336,14745.70801,12271.66211,14487.26758,13685.06152,null,660,"bp",null,1,3553]
[430.37717642781985,724.6550022,14739.86816,5128.439941,3595.363525,8697.967773,5438.42627,4157.274414,9708.507813,5776.320801,7483.214844,22813.87695,5153.583008,7531.264648,0,0,0,5899.205078,6875.556641,6722.735352,8215.582031,6450.912598,5935.803711,null,661,"bp",null,1,3556]
[309.20906013528634,701.5126648,8466.430664,14823.05957,4812.844238,9961.973633,22739.81836,5102.187988,10056.80566,20436.1582,5134.864746,12164.35645,18013.21875,6426.082031,0,0,0,8045.615723,7918.691895,8596.982422,8328.182617,8526.936523,7097.707031,null,662,"bp",null,1,3557]
[843.5754396054721,447.4534524,0,0,0,9573.268555,0,0,22608.77539,0,0,6644.5625,10914.12988,4574.490723,0,0,0,4160.73877,10386.39941,6677.652832,4906.441895,6556.005859,3830.874023,null,664,"bp",null,1,3560]
[257.9221985630915,540.3702321,7081.827637,1373.0625,0,8434.427734,0,0,1819.534058,0,2266.873535,5379.429199,2499.191162,11587.60938,16582.17188,9006.549805,8764.90918,5251.076172,3307.452393,5404.265137,5911.646484,9188.869141,11085.39453,null,666,"potential bp",null,null,3563]
[92.04734744777488,601.5738461,2555.358887,3159.837402,4172.599121,2739.236572,4499.411133,3522.862549,2446.894043,3770.80127,4908.188477,1676.891968,3607.802979,7680.935547,0,0,279.5534668,2934.566895,3027.24707,3448.859863,3197.934814,2566.350586,3188.995605,null,667,"fragment?",null,null,3566]
[122.08446991784751,843.3319993,18328.85547,18295.92383,15944.64355,17658.67383,15776.48535,16196.2168,17399.68945,16844.54297,17646.47266,15902.09961,18379.42969,16995.75,9306.300781,11933.68555,10432.4873,22187.61719,19898.00586,21251.13086,21027.64258,22378.95898,20303.54492,"CONTAMINANTDB_0030",668,"bp",null,1,3569]
[135.05448127728212,1038.533149,3447.875,3249.476074,3576.665283,5642.030762,3767.335205,4227.138672,6756.770508,6306.39209,6399.286133,10362.125,10319.50977,22204.31641,1117.346069,0,0,6520.22998,7445.501465,8878.863281,8953.449219,10074.89063,10081.72656,null,672,"bp",null,1,3573]
[176.09490962584346,1046.683329,6189.457031,7627.838379,10054.52539,8866.077148,11428.83789,4245.569824,9175.703125,10141.0459,11531.93262,11105.66113,10398.55469,22146.875,0,0,0,7444.178711,9309.03125,8945.59375,10708.69141,9976.214844,10297.62695,null,672,"potential bp",null,null,3574]
[141.94076302191073,1007.661112,7170.647949,7828.943359,9156.798828,8900.585938,8906.368164,8979.482422,11315.79395,9650.567383,8890.854492,11258.50391,8922.521484,7365.086426,0,0,0,9740.625977,11081.84668,11321.28613,13857.80273,13309.85352,12711.52051,null,674,"potential bp",null,null,3578]
[201.17273047326367,1001.144341,4941.849121,2966.490723,4451.012695,3784.57959,3983.319336,0,4333.198242,3933.929199,3294.200928,4017.869629,3136.405029,3068.931885,0,0,0,5039.797363,5112.78125,6480.04248,8063.071289,8908.359375,6460.693848,null,674,"potential bp",null,null,3579]
[179.0582261467124,354.4307285,17762.44336,11567.68945,5255.509766,20714.94727,19640.09375,4284.75293,21659.44336,17091.9043,8257.270508,18927.96484,14078.56641,9853.783203,0,0,0,15770.51465,17522.51758,17475.83008,20594.28711,17731.77539,16938.16797,null,677,"bp",null,1,3582]
[751.39783170587,300.616381,12540.87793,14286.99512,14155.65723,12461.78125,12221.6084,15669.45703,14448.45703,10883.97656,14384.16113,14223.1123,14027.9707,16279.04492,21559.7168,17750.02539,14511.83105,9596.891602,7853.657715,6030.789063,4772.95459,2926.412354,1810.919678,null,679,"bp",null,1,3586]
[700.4025679015906,299.9764768,3535.810059,2807.948242,5726.10498,4961.846191,5185.166016,3740.658447,4692.166992,3533.493652,6511.162109,5484.083984,4520.065918,5404.980957,10144.2793,8439.869141,6964.474121,4032.786865,4243.830566,2603.890381,3657.050781,2209.407471,2263.989502,null,679,"fragment?",null,null,3589]
[199.0468326202934,638.8846707,13035.57324,12993.84766,11101.8584,15446.29688,19593.56836,12734.61328,18815.03711,14646.14063,17351.42969,15912.39453,21438.15234,15728.35156,0,0,0,15935.23926,17807.93359,16228.41211,18325.08789,17130.77148,16173.34082,null,681,"bp",null,1,3591]
[113.05331100666535,1831.991686,21198.32422,16770.94141,7374.068848,14930.33789,17406.56055,5601.200195,21211.07813,20143.89453,7628.026367,16200.67285,14708.05469,10053.90234,0,0,0,16231.61914,15328.45215,17483.1582,18681.93164,15641.67285,18916.82617,null,685,"bp",null,1,3595]
[163.06647035621103,829.9276699,5793.384766,4339.699707,6518.56543,5322.027832,5876.645508,5520.754883,4262.766113,5226.244141,3786.045166,3897.189697,5105.373535,3492.505127,0,0,0,7881.170898,8433.1875,10810.97754,9638.885742,9367.208984,9976.283203,null,687,"fragment?",null,null,3598]
[762.8526333275621,846.1991272,7398.881348,5739.285645,9838.477539,7212.29541,7917.107422,11709.3252,8103.769531,7260.595215,12805.08691,7075.282715,6213.287598,11912.86035,0,0,0,4991.027344,3729.071289,2320.658691,1785.218018,0,0,null,689,"bp|C13 isotope #1",null,null,3601]
[99.10478401088331,930.8305722,2124.555664,1790.084229,2452.956787,2746.737061,2167.736816,5511.562988,2184.368408,2470.311768,2007.057129,2857.430176,1990.276611,1953.913696,20881.86328,20621.4707,19861.06055,2514.513428,2138.05835,2085.406738,2438.557617,2514.675049,2147.349121,null,690,"bp",null,1,3602]
[542.0581608374415,357.2269999,17822.89844,20638.1875,13139.83887,12282.6084,18238.63086,12268.91797,20821.00586,18052.37109,15569.38477,12454.60742,15789.67285,18658.33398,0,0,0,8546.557617,13778.00195,11882.0918,16568.34375,10916.5332,10620.6748,null,692,"bp",null,1,3604]
[188.0660129308493,613.1811378,7753.812012,12353.22559,6794.851563,13592.63477,14041.61914,16069.20996,9260.639648,15570.23242,20671.21875,13273.50684,20167.21289,11990.47949,8916.849609,5075.712402,5552.450195,20563.58789,20715.60352,18420.06836,20640.86133,14575.18457,15276.46387,null,693,"bp",null,1,3608]
[136.03051433618393,2182.48477,12364.50391,17300.01172,14042.90918,14479.2998,16568.0918,16216.23242,19416.49219,13750.90332,13785.81543,15459.33887,15552.94629,13676.76953,16884.24219,14141.45313,14094.33301,15627.16602,16586.12305,16612.11133,17816.20508,20526.125,13648.13184,null,696,"bp",null,1,3611]
[70.05310076882895,1094.599528,13759.41504,13082.71387,12201.98438,14493.18164,16979.80078,12135.04688,18252.47461,16984.76953,14118.41406,17511.41797,15718.50781,17258.45313,12562.52344,14688.0332,14343.72852,14023.74219,15065.00195,18105.17383,16572.53906,20447.72656,16090.39746,null,699,"bp",null,1,3614]
[90.04460105230778,1122.429443,15805.47168,10209.55957,9797.865234,12316.03711,11756.58301,11020.19629,9741.790039,9973.93457,8398.577148,15500.24414,8345.056641,8625.958008,0,0,0,11259.11914,20324.125,7971.283203,11488.5459,8824.816406,8486.591797,null,701,"bp",null,1,3617]
[96.06874645406658,859.4068604,13958.54395,9622.219727,5582.529785,8054.495605,17069.87109,4300.05957,18765.80078,17497.85352,6314.483887,9405.139648,11339.61816,8278.538086,3003.261475,3508.061523,3449.290283,8861.351563,11547.1377,14443.53125,18389.52734,20194.0957,18779.76367,null,702,"bp",null,1,3620]
[402.2478677203995,859.9402542,7667.371094,4791.447754,0,2121.759766,4868.353027,0,6028.046387,4027.485352,1626.960571,2090.981445,1968.965698,4164.113281,0,0,0,2256.688232,2088.554932,2990.859619,4795.918945,4579.747559,4264.976074,null,702,"potential bp",null,null,3621]
[330.24039615636883,322.0152531,998.9923096,2322.804932,6599.896973,1339.921753,1020.877258,0,1086.047974,8788.488281,0,0,2429.637695,0,0,1805.628296,6648.038574,4646.493652,6564.014648,5644.612793,5104.482422,5034.130371,5062.627441,null,704,"2M+Na",null,null,3624]
[226.096989022759,350.3604538,13446.99902,2143.811768,11064.59082,1098.258301,15295.97656,3049.904785,19936.69922,10201.15625,1459.014648,13325.57813,9770.423828,6494.891602,5565.502441,0,11476.9082,11974.81738,10771.51172,9303.953125,9024.480469,7549.445801,6939.700684,null,706,"bp",null,1,3628]
[130.9669678111794,14.02182186,15855.92871,12811.0625,16735.37109,14635.82715,15510.05859,16113.9541,16183.04297,15995.875,18617.64648,16414.31641,15933.1123,15883.94238,13562.49023,16949.44336,18075.01367,14756.03223,16315.30859,15744.62207,17344.22656,17580.00977,19716.73047,null,707,"bp",null,1,3630]
[89.51859637166918,1547.640956,18422.05664,16195.87012,17332.99414,15394.68945,16401.61133,16190.38965,15064.57324,16009.54297,14969.54688,16120.24023,16461.49805,17169.42578,17357.92383,19525.95898,15719.33984,17892.4375,16916.58008,16456.43945,16018.70605,15435.03711,15713.67773,null,710,"bp",null,1,3633]
[628.4313095717037,300.8438081,10957.48926,9644.411133,14591.97266,14614.87012,11727.19629,13077.25293,10725.56934,10758.21484,10951.5332,14617.0752,12752.57031,19171.26953,15811.79395,11906.91602,11786.02051,17286.04492,14078.62988,9927.103516,12038.35742,7300.181641,8034.92041,null,713,"bp",null,1,3636]
[233.12467032907082,338.6655724,3736.272461,6098.285645,10857.05273,6351.821777,6145.793457,8915.555664,4625.131348,4168.44043,7123.119629,5830.881348,6112.379395,6017.266602,10713.33594,17294.64844,19061.64453,6142.597168,7280.358398,7752.195801,8293.767578,14642.61035,8128.308105,null,715,"bp",null,1,3640]
[387.2467125796105,444.9101647,3088.252197,0,15443.96875,12988.8877,7805.088379,0,13490.12109,7530.347656,0,8976.041016,4192.25293,10524.54688,2616.522461,978.8953247,10398.78027,8668.697266,17458.39063,18097.45313,12921.64453,18972.96289,12840.08887,null,716,"bp",null,1,3641]
[348.17601689328393,442.3642815,5604.888672,0,11024.39453,11269.55762,5274.078613,0,7942.133789,8637.009766,0,5109.82666,4487.743164,8197.828125,4271.477051,1414.344971,9992.056641,5194.442383,9481.776367,8126.89209,12124.89941,7096.967773,8258.174805,null,716,"fragment?",null,null,3643]
[540.5149696207594,307.42961,15779.2666,8049.010742,11265.40137,18930.02539,17123.70703,13920.87207,9210.070313,16569.20117,7492.132324,12168.38281,0,0,0,0,0,8925.929688,6157.871094,3419.117676,0,0,0,null,717,"bp",null,1,3646]
[301.2980507815822,714.4943339,13507.74023,7742.883301,3778.869385,14662,8272.228516,3785.226807,18720.58594,7352.339844,3045.567139,12118.91016,5245.416016,3279.690186,0,0,0,6551.166992,6627.458496,5264.10498,4123.58252,3577.128418,2820.690918,null,720,"bp",null,1,3649]
[479.2102918967552,1429.890902,0,11706.13965,0,0,12673.86328,0,18417.75195,0,11303.02832,11497.38672,0,9621.308594,0,0,0,12266.68652,17294.32617,0,10920.21875,11987.04688,14509.12988,null,724,"bp",null,1,3653]
[659.5087960915723,440.4766963,0,0,8041.525879,5356.700684,8253.928711,8240.951172,0,0,7726.076172,0,5601.926758,18357.24414,0,0,0,5247.268555,8243.495117,9721.171875,4903.5,6228.623047,6141.307617,null,727,"bp",null,1,3656]
[86.07315899564578,24.96662975,13946.35645,18203.93555,15592.94043,18128.97656,15978.55371,14804.90332,16399.27344,15936.57227,15224.91211,15912.14355,15539.85156,14458.6875,14758.52734,14734.67383,16154.53809,17177.96875,16769.87305,16704.98242,16684.98633,16013.65137,17940.33594,null,729,"bp",null,1,3659]
[213.04403777057647,1357.806118,2997.279297,3625.627441,3116.824463,2004.991821,2154.878906,1848.636597,3216.607178,2203.536133,1358.943359,1833.605225,2787.936279,3122.51709,0,0,0,2921.904785,3510.011719,5059.776855,4935.617676,5269.233398,5298.28125,null,730,"fragment?",null,null,3662]
[190.1569009030889,327.9865723,3948.673584,4465.534668,4150.334961,4148.244629,5014.330078,4513.521484,4147.319336,3677.466553,3871.591553,8230.285156,4296.712891,5156.843262,3215.978027,2589.648193,2584.623535,13198.85938,11276.52344,11950.64746,10812.81738,14002.38672,10710.57813,null,732,"2M+Na",null,null,3665]
[516.1649709713323,331.3970032,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3574.071045,3490.24585,3539.920654,5856.4375,2254.802734,2654.754883,null,732,"potential bp",null,null,3666]
[80.06057834418158,1700.923882,1855.493408,2551.633789,1526.28772,1548.155151,2790.170166,2103.842041,3192.19165,3510.335449,3473.580811,3601.430908,5238.41748,9160.37207,0,0,0,2248.560303,3052.354492,2291.601563,3004.120361,2652.566895,3130.575928,null,734,"multi-charged (2)",null,null,3669]
[162.55618138871267,905.1233317,12970.75,14203.31543,15143.85742,13585.75684,12874.80957,14903.9209,15272.82129,14511.3584,14943.7959,13276.16895,15209.65039,13460.9707,0,0,0,14403.91992,14580.13965,15604.46094,17721.59766,15987.47266,14070.97266,null,735,"bp",null,1,3671]
[280.2878085911438,682.0486122,9594.345703,10728.0752,0,11356.97949,0,0,10283.75098,8336.424805,0,17624.11328,0,0,13871.5332,0,0,6779.197266,8878.793945,8016.469727,7163.143555,7343.34668,6921.143066,null,738,"bp",null,1,3675]
[268.948101523638,524.0975647,0,0,5553.080566,8523.682617,4597.004395,7176.660645,7585.030762,6294.09375,7395.557129,10046.20703,4243.860352,17505.90234,0,0,0,7482.926758,9562.819336,6844.364258,8028.116699,10374.05762,6692.981934,null,741,"bp",null,1,3678]
[300.0197614383293,332.0902795,7407.951172,10491.93359,12236.04492,6128.388672,17394.01367,12826.00684,8376.923828,10769.72949,11878.2959,7038.70459,10738.39355,11879.75684,0,0,0,8795.385742,12874.15723,11725.24512,14123.27637,15625.19043,11564.02344,null,743,"bp",null,1,3680]
[370.31941754290506,556.72565,14988.06152,3077.754883,3285.974609,3389.129639,4790.568359,2134.680908,3268.765625,17320.67969,1822.949341,4044.772217,9477.025391,3801.389893,1532.28418,0,889.3060303,4504.526367,5983.215332,5781.88916,6816.577148,6205.321289,6320.243652,null,744,"bp",null,1,3684]
[174.050252398992,776.6653375,4018.800293,3519.771973,2555.726807,3925.088867,3773.633301,2289.387695,4884.646484,4712.148926,2917.487305,4035.479004,4345.361328,2737.958496,0,0,0,4231.752441,4500.183594,4807.060547,5353.416504,5307.689941,5168.197266,null,746,"fragment?",null,null,3687]
[315.2045501552939,769.6203308,3011.648682,3033.930176,2912.550537,3805.018555,2750.091797,2830.395264,2735.252197,3014.760498,3090.459229,3390.675293,2997.40625,3000.338379,0,0,0,3986.517578,4070.393066,4293.091309,5069.28125,4389.967773,4015.00708,null,746,"potential bp",null,null,3688]
[244.0695774473487,694.808336,16851.85547,10119.47559,5949.356445,14303.40234,11322.13574,4925.949219,14038.25684,10757.76367,6298.705566,12100.42969,9713.145508,6632.375977,0,0,0,9596.507813,9172.480469,9723.336914,9990.813477,9223.890625,11653.20801,null,748,"bp",null,1,3691]
[748.5040304588945,279.8942668,16809.41211,7248.340332,4680.25,16441.7207,5704.51416,3655.258545,12916.24512,6853.669434,3273.54834,11806.88672,6072.797363,4942.856445,0,0,0,4252.072266,2159.071777,1337.076172,0,0,0,null,749,"bp",null,1,3695]
[416.23259334657797,286.0900675,5023.434082,3571.879883,2986.534912,5351.350098,3650.72583,3661.348145,3394.992432,3349.851807,4528.64209,5697.653809,4362.181152,6436.518555,0,0,0,2065.593018,1413.655273,826.331665,0,0,0,null,749,"fragment?",null,null,3697]
[98.0367816034136,398.9331462,6198.586914,5074.824707,4869.661133,5866.94873,5672.268555,6111.29834,7291.98584,6450.491211,5385.389648,6204.841797,4971.98584,4897.760254,1854.48938,2286.644775,2050.259766,5761.146484,6869.802246,9023.350586,10838.39551,9496.820313,8616.801758,null,750,"minus h2o",null,null,3700]
[368.06886144246386,1182.163337,10164.68066,10204.33984,7740.882324,9605.100586,13930.9375,7175.786621,11910.40527,13035.51367,8572.741211,10069.00977,10727.61816,10821.49316,0,0,0,11737.8916,11221.39746,12089.65527,13828.74707,16170.90723,14666.92773,null,753,"bp",null,1,3704]
[139.0608834336415,1026.645771,7792.970703,11600.78223,4647.512207,16104.46875,8745.933594,5251.114746,10116.19238,9469.648438,3993.879395,14654.01563,7931.008789,2065.737549,641.2384644,0,0,15530.73047,10643.64063,9829.97168,9289.525391,6723.544434,6265.043457,null,754,"bp",null,1,3707]
[303.169550453734,964.0269165,0,2209.740723,2254.705566,0,3208.842773,0,0,4804.430176,6402.144043,0,2920.268799,16088.08398,0,0,0,1781.752563,2608.170166,1830.919434,3170.266846,4090.141113,2937.405029,null,755,"bp",null,1,3708]
[694.5510730401163,302.6317322,8483.591797,5696.568848,6634.443848,6200.770508,5823.77002,5524.552246,10050.53418,6412.324219,7298.180664,8074.168457,6474.461426,15955.98828,0,0,0,4481.417969,2759.162109,1882.265015,0,0,0,null,757,"bp",null,1,3710]
[82.52857076580315,29.13517464,12287.9375,11716.73535,14759.79688,10393.12207,11241.92676,10047.04883,13761.59766,13314.38867,12694.80469,14428.75488,13647.67773,13099.49316,10706.54395,15106.34082,11457.62598,15892.78809,11477.06934,12200.11426,11795.75293,13631.11133,11030.62109,null,759,"bp",null,1,3713]
[278.22474944176025,310.9080956,4681.997559,5331.98584,4400.056641,7134.890137,4999.086426,1972.395264,5443.400391,9015.21582,1724.550781,3225.852783,4554.888672,3409.499756,1299.145874,811.7451172,1481.745972,3401.986816,3993.507324,3580.851318,3504.261719,2982.967529,2852.868896,null,761,"minus h2o",null,null,3717]
[1199.7510261105285,291.6860482,3353.786377,2779.999512,5579.541992,4272.73877,3575.319092,6570.741211,5257.031738,4371.704102,11225.24121,6831.85498,5176.375488,6886.952148,12358.0332,9657.180664,7747.227051,5598.16748,4708.616699,4783.087402,4460.80127,2719.012207,2179.639648,null,763,"hydrogen",null,null,3720]
[442.07566505009515,897.3956706,13675.0957,9660.470703,4226.700195,9635.551758,12190.45215,3137.946045,15338.03027,11364.10645,7565.563965,10916.05859,9531.683594,9729.80957,0,0,0,9877.799805,10562.68457,9278.203125,15641.42969,11159.57715,13890.72266,null,766,"bp",null,1,3723]
[777.5653591473302,342.438385,11571.52051,15439.33691,7061.677246,10006.4082,15572.27344,7811.13916,5833.117188,10400.09375,7009.790039,10889.90137,10339.65332,14446.76855,0,0,0,3659.953125,0,0,0,0,0,null,768,"bp",null,1,3726]
[355.1177241914687,417.5594449,11908.46484,9904.947266,11962.90527,15562.19434,12505.29102,10035.26172,6381.922363,4079.262451,7029.177246,11174.69824,3825.428955,6563.152344,0,0,0,9014.275391,8484.84375,7180.98584,7974.708008,7048.518555,7206.916016,null,769,"bp",null,1,3729]
[268.13978391342596,816.0206706,11045.70703,5772.399902,6743.169434,8901.748047,10649.16406,6732.220215,5607.125,2699.719971,3265.286133,7834.712891,2113.761719,4141.74707,0,0,0,3770.463379,4647.079102,4829.45166,4638.270508,4644.793457,5638.59082,null,771,"2M+Na",null,null,3732]
[321.18620921929545,546.0539978,2574.838135,0,2022.820679,0,0,0,1559.176392,0,0,1328.244019,0,0,0,0,0,2303.868652,2944.145264,5256.016602,9934.165039,11461.68066,15306.53125,null,772,"bp",null,1,3734]
[177.0625767667903,554.2771759,2044.087646,0,2177.989014,0,0,2347.76001,2984.50293,0,1139.913086,0,1425.0271,0,0,0,0,4868.416992,5976.099609,6915.070313,6797.232422,6225.582031,9454.688477,null,772,"fragment?",null,null,3735]
[146.00692997163267,921.9186571,6531.443848,6744.84082,7770.166016,8388.348633,8518.794922,5971.069824,7468.57373,7571.900391,6301.820313,5860.268066,5789.432617,6339.901367,0,0,0,6211.779785,6916.274902,8647.859375,8195.335938,7461.362793,8477.368164,null,775,"fragment?",null,null,3739]
[411.10602472520344,1224.522766,14931.00977,9069.34668,5899.40332,13877.97168,8048.532227,5132.33252,14236.91602,8171.773438,5443.236328,9711.056641,10685.44434,10662.53418,0,0,0,8799.048828,8348.391602,7533.26709,8939.015625,8614.795898,8783.137695,null,778,"bp",null,1,3742]
[112.95633955402874,119.2381628,7070.119141,10166.18555,11623.33789,11721.30762,11540.53711,12784.82129,11341.98242,9228.183594,7603.536133,12551.2041,11559.27832,11152.48535,12768.94141,12709.88086,10752.55664,12501.81836,10916.4248,11369.21191,14817.48535,13672.90918,9771.34082,null,780,"bp",null,1,3745]
[121.51304011972947,1028.232768,6931.673828,7409.140625,5276.011719,7177.187988,8255.480469,6312.854004,10607.00488,9411.126953,6687.0625,7222.794922,7951.201172,6417.099609,0,0,0,6891.600098,9274.320313,7769.231934,11494.72754,14753.24805,12936.25488,null,782,"bp",null,1,3747]
[449.1938815172392,317.9575989,7479.323242,5925.875,7404.822266,6630.817871,5529.089355,7024.358887,5647.67627,5355.913574,6131.245117,10033.89258,7994.362793,14235.75293,1099.736938,1179.481812,0,10624.69531,9502.561523,7613.094238,6493.135254,6717.225098,5745.091309,null,785,"bp",null,1,3751]
[798.4452317597675,318.0588854,8429.950195,6818.45166,9219.983398,8189.621094,5593.416992,6572.221191,4108.853516,5613.892578,6425.988281,11157.39746,7695.402344,10688.42578,0,0,0,8231.539063,10074.29492,9072.575195,7195.658203,8477.258789,8643.438477,null,785,"potential bp",null,null,3752]
[571.4293799129607,339.1876657,4264.930664,1814.544922,3103.689941,13855.98242,2838.28125,3093.746582,3059.061768,2256.340576,3384.599365,4133.444824,2488.536133,5705.42041,2356.935791,1582.987305,2287.544678,2760.275391,2818.977295,3179.650391,2957.603027,4660.395508,2644.708984,null,787,"fragment?",null,null,3755]
[436.1861614366446,314.004954,5019.165527,6411.702637,5432.760742,11934.18164,4876.534668,5746.508301,6431.01416,6401.093262,7224.10791,8000.790527,5681.953125,14078.73926,8657.40625,6057.884766,4931.009766,7405.697266,9175.400391,7237.373535,10491.97559,6874.084473,8761.145508,null,790,"bp",null,1,3758]
[116.04738272299855,467.4249471,13389.59766,9155.771484,8707.520508,6110.598633,8807.862305,5095.845703,11249.81934,13928.98047,4227.208008,10003.38965,8416.071289,7478.666504,0,0,0,9637.548828,4832.859375,5655.072266,5916.143066,5077.95166,7737.267578,null,792,"bp",null,1,3762]
[346.0867995057905,1206.379991,9532.323242,8882.600586,7820.514648,9312.400391,13807.2207,4667.699219,12736.59277,10392.82422,9649.362305,12398.10645,8288.428711,8841.495117,0,0,0,10841.91406,8990.829102,10413.9043,10464.49805,11858.75781,12440.98047,null,794,"bp",null,1,3764]
[197.02465955778774,926.6655884,0,6633.317871,6744.171387,9346.768555,11254.26563,5912.419922,13771.33887,12134.71973,9448.321289,7736.373047,10017.8418,9113.700195,0,0,0,6982.054199,0,0,9168.842773,8069.442871,8975.472656,null,796,"bp",null,1,3767]
[135.52344979830136,604.5540975,8033.207031,5054.45459,13578.88672,9583.579102,10351.25488,11168.51758,7538.510742,9782.69043,11944.52246,5703.959961,9897.827148,12463.7666,1706.748169,1276.75354,1851.759399,9880.544922,9702.092773,10683.12793,10213.92578,11689.20605,12477.41309,null,800,"bp",null,1,3771]
[797.5266282328712,255.2690548,6554.313477,6561.477051,6669.047852,6696.609375,6966.345215,7891.196289,6900.445313,6360.387695,7895.613281,8037.085449,6239.939941,9385.864258,0,0,0,4061.975342,3535.614746,2368.364014,1822.488525,1304.28125,996.232666,null,801,"potential bp",null,null,3774]
[405.74070285152453,470.2330609,7255.716309,6160.907715,7435.183105,4006.443848,7529.726563,5401.36377,9765.231445,6177.716309,4401.019043,3845.791748,6867.78418,0,0,0,0,9212.249023,7640.342285,13478.3623,8125.196289,12741.14551,10556.88379,null,802,"bp",null,1,3775]
[218.04011019177435,901.9133301,9900.044922,10921.63184,7947.010254,9051.34668,11369.45215,7682.04834,7450.80957,8212.885742,8089.486816,3123.804688,6653.410645,13348.86035,0,0,0,5299.264648,4976.978027,5122.609863,6442.258301,3015.778076,2636.380615,null,804,"bp",null,1,3777]
[135.04079727081853,1173.222936,6468.870117,10059.56152,13297.69824,9459.158203,8458.041992,13227.70801,10478.20117,7325.325195,9552.319336,9886.161133,5369.214844,0,0,0,0,9065.861328,7935.529297,7610.285645,9078.792969,8848.743164,8548.400391,null,807,"bp",null,1,3780]
[216.11124731959487,840.559198,6282.713379,13153.93848,9790.739258,2449.135254,10008.81348,8468.404297,3092.388916,8199.300781,5963.921875,1894.102661,4568.535645,8781.277344,600.0882568,756.0606689,0,6883.960449,6425.341797,6885.373047,6715.007324,7724.31543,8868.986328,null,810,"bp",null,1,3784]
[304.1498083352634,439.9919022,6405.414063,0,8564.8125,10876.75586,6319.739746,1476.188721,8205.726563,8089.523926,1516.955811,4834.490234,2391.926514,9625.307617,5763.456543,2078.379883,7596.376465,5468.233887,9776.65332,9750.168945,11933.42285,6860.334961,9266.154297,null,812,"potential bp",null,null,3787]
[282.1678610605507,440.2828369,3497.921387,0,5085.32666,6015.27832,4432.719238,0,3681.507568,6097.484375,0,3384.625244,1588.222778,5507.147461,2261.291016,596.5574341,2610.705811,4475.39502,5375.135742,6963.478516,4664.685547,6487.621094,4968.442871,"CONTAMINANTDB_0101",812,"potential bp",null,null,3789]
[494.35657827170405,441.1573862,8216.512695,13031.71191,6635.901367,7081.554688,10937.63086,6337.599121,0,8134.125488,0,7006.746094,10727.28809,10268.20313,0,0,0,0,9645.104492,9733.15918,0,6186.326172,0,null,813,"bp",null,1,3790]
[109.00234619538591,134.7167616,9032.724609,10835.37207,10674.23633,10455.97852,10245.69824,9469.536133,10878.21484,9154.870117,8200.551758,10762.98438,10315.7207,11472.48828,11748.4668,10935.42383,11859.12988,7150.59082,9818.582031,12974.00879,11399.5332,11369.39941,10579.34082,null,814,"bp",null,1,3791]
[123.53625467075148,147.3381424,7241.093262,7206.722168,4564.020508,7679.847168,6446.198242,7603.598633,6756.784668,10610.68945,10332.20898,9141.241211,12967.14063,7868.683105,7833.187012,7788.575684,7971.060547,6797.44043,6658.661621,6754.749023,8380.442383,7660.49707,9880.977539,null,815,"bp",null,1,3792]
[202.04656627049224,417.8249061,2419.776123,4374.339844,6416.724609,4168.864258,6841.920898,8509.475586,5681.220215,6129.913574,5218.641602,5557.329102,7966.121094,2407.626465,10213.66602,12952.34961,12586.49023,8706.833008,4975.489746,6328.063477,7037.957031,7058.889648,9852.326172,null,816,"bp",null,1,3793]
[159.9592114133403,901.0401001,9853.810547,10002.25879,5772.64502,6294.64502,8353.232422,5434.963867,12945.34277,8763.297852,6476.498047,6752.331055,9813.994141,7394.903809,979.8377075,827.9765625,0,9246.193359,10455.15527,8562.570313,6631.984863,4720.650391,3176.902344,null,817,"bp",null,1,3794]
[202.142853180967,1594.064433,8263.105469,7163.798828,5388.75,8480.176758,11094.92578,5192.932617,10898.94043,11753.46289,7026.580566,9738.557617,9775.158203,12876.90332,0,0,0,6891.694824,7928.408203,9975.28418,8898.532227,9792.282227,8803.216797,null,818,"bp",null,1,3795]
[109.06402292921742,1659.155009,11144.83203,12788.36523,6733.777832,10397.45703,9303.09375,5990.845215,10147.85742,9030.757813,7948.677734,11280.55176,6680.408691,9083.251953,0,0,0,9560.193359,10390.00391,7137.977051,7990.98291,5961.237305,6315.931641,null,819,"bp",null,1,3796]
[377.7331919391132,368.5490597,4244.587891,6332.317871,12773.51074,3050.793701,9176.3125,12741.91406,6255.762207,6683.774902,11737.60352,4625.229492,6327.465332,5886.235352,0,0,0,4034.247314,4317.126465,3613.660889,3869.369629,1815.030029,0,null,820,"bp",null,1,3797]
[137.48791081349748,1047.708876,4413.329102,4824.280273,5500.19043,4132.895996,10016.66602,6291.446289,7403.692871,7120.686523,12632.36621,4817.200195,4009.574463,4802.223145,0,0,0,5393.382324,4661.050781,8991.360352,12748.58691,10163.39258,12559.58203,null,821,"bp",null,1,3798]
[89.96555436008259,1382.006666,8511.397461,9355.354492,7508.552246,6123.751465,12739.20508,6405.079102,9568.829102,8311.93457,7479.040039,0,9073.757813,8321.334961,0,4548.148926,5076.23584,0,10072.83691,9963.341797,7719.770996,9042.990234,8934.773438,null,822,"bp",null,1,3799]
[144.12621777262837,2069.445028,11337.97266,9608.142578,7940.824707,9384.563477,10887.87305,6006.632324,8445.919922,12106.84375,8688.884766,8979.942383,12535.83594,11402.06152,0,0,0,10006.87598,8914.382813,10974.98242,12529.78809,12691.03613,10647.29199,null,823,"bp",null,1,3800]
[384.21223754423073,359.8667501,0,0,12503.35352,0,1889.72583,0,0,5479.541504,0,0,3859.94458,0,0,470.3060913,3246.505371,5562.336426,5457.95166,7003.766113,6039.016602,4311.339355,4566.45459,null,824,"bp",null,1,3801]
[779.5309469584183,277.1270034,3106.52417,5362.32373,6476.789063,3588.001221,5221.951172,6389.370117,3807.693115,5309.488281,7672.148926,5017.561523,5317.5625,12479.30664,0,0,0,2711.366943,1945.224854,1134.911499,1041.599365,819.1793213,0,null,825,"bp",null,1,3802]
[358.19707209431334,274.5139988,3719.408447,3584.119385,6117.976563,4843.213867,5667.277344,5787.121582,5054.868652,6246.569824,4688.680176,4969.610352,5646.843262,5447.498047,919.7352905,1071.820557,659.3699341,4879.99707,3977.708984,3396.607422,2000.56189,1433.863403,1543.441772,null,825,"fragment?",null,null,3803]
[321.2643579113061,92.00380961,6272.798828,6579.600586,5468.30127,10298.10254,6204.67041,6625.168457,5485.036133,6171.560059,5204.359863,10196.22656,6375.655273,7079.665039,12187.02637,7882.592285,11159.0625,12463.04883,5532.599121,7087.256348,7353.118164,10684.08984,9107.638672,null,826,"bp",null,1,3804]
[334.21192052174405,90.32333575,2022.75647,3287.838135,2095.707275,4332.070313,2876.84082,2405.118896,2925.212158,0,0,4725.062012,2990.796387,3590.918457,5208.437988,3647.81665,5075.559082,7401.870117,2675.546875,2672.906494,2900.204346,3605.537598,3966.056885,null,826,"potential bp",null,null,3805]
[525.3172006931097,310.7827759,7285.818359,6035.089355,7340.277832,9297.016602,7240.97998,8549.087891,5559.010742,5189.208984,5783.720703,8996.570313,6648.156738,12424.27148,0,0,0,6398.101074,5687.345703,7647.419922,8364.314453,7968.182617,7638.092773,null,827,"bp",null,1,3806]
[609.176110671573,301.2386649,7992.400391,4506.612305,9747.081055,12298.15332,4555.024902,5553.352051,8109.850098,3019.776367,4571.641602,11785.09668,3387.34375,7782.503906,4225.79541,2978.74585,2744.980469,5340.564453,5286.819336,3537.866455,4095.243652,6322.420898,3408.754883,"CONTAMINANTDB_0232",828,"bp",null,1,3807]
[163.50541009910089,789.6583984,8790.589844,5203.000977,4152.530762,1972.854858,0,0,3776.855225,1476.836182,8034.270996,1825.037842,8653.047852,6109.435059,0,0,0,0,6858.657715,10252.4834,1188.858276,12183.27637,4298.287598,null,829,"bp",null,1,3808]
[216.09665091898603,438.8709,10205.2334,3718.390381,6732.374023,8430.004883,7863.016113,5395.166016,10681.93457,9082.347656,5607.350098,7693.029297,8048.287109,9965.983398,0,8503.654297,11082.75879,5457.132324,8329.269531,9494.634766,10838.7373,10144.39746,12174.4248,null,830,"bp",null,1,3809]
[313.26970487052705,310.5877613,9175.651367,9700.976563,10156.35156,12152.71777,7481.60498,10215.57715,9934.416992,11719.91309,9274.855469,8378.260742,6833.361328,8639.506836,10079.52344,8618.256836,6516.004883,8312.710938,9709.128906,11139.38672,11700.84473,7183.501465,7383.714355,null,831,"bp",null,1,3810]
[426.29547957238094,321.9479036,6113.911621,6491.796387,6747.168457,8886.050781,7875.311523,6236.273926,7134.17041,6734.265625,7439.089355,9243.456055,7534.835938,12029.74512,6745.112305,3711.058105,3913.832031,9563.088867,8566.164063,9602.329102,11084.35352,10707.55957,7951.475586,null,832,"bp",null,1,3811]
[571.3640758534779,370.2304317,0,4125.425781,8243.733398,0,12026.72852,9428.708008,3798.161865,9370.298828,5664.660645,0,4822.113281,9985.073242,0,0,0,6624.677246,9758.042969,3260.56665,1712.788696,1483.165771,0,null,833,"bp",null,1,3812]
[313.69769522255046,1656.716488,11887.7002,6847.137695,2568.180176,6431.253418,11590.73633,2656.098145,5003.17334,0,1624.043091,8401.045898,1058.510132,913.3742065,0,0,0,1081.285889,1099.893188,1679.963989,1566.065552,1680.022095,1316.566406,null,834,"bp",null,1,3813]
[496.27092934252545,1654.381866,3285.191406,6464.528809,1985.9552,3486.026611,5492.193359,1357.31189,1765.872437,0,1143.32605,2178.045654,1111.78064,0,0,0,0,1263.535889,1422.493042,1391.93811,1868.56189,1733.296265,1261.269897,null,834,"potential bp",null,null,3814]
[227.94830121597252,1335.267225,8572.619141,8408.430664,6222.864746,6206.361328,10976.6543,5433.432129,10181.55078,10279.17676,9202.027344,8092.969727,8334.374023,10789.41016,0,0,0,9440.336914,9823.536133,10869.08301,10546.49414,11887.33105,11832.70508,null,835,"bp",null,1,3815]
[147.69922847512382,868.6928537,6972.123535,6422.151855,4090.69751,2126.084961,0,0,1620.437378,0,10676.25977,2156.425537,11849.65527,7299.359375,0,0,0,0,8448.604492,11414.69824,1688.009277,9078.048828,2476.466064,null,836,"bp",null,1,3816]
[431.2729768775792,451.7948842,6439.666504,0,8609.625977,11220.30371,4043.335205,0,7283.751465,4360.501953,0,5770.146484,5357.251465,4331.679688,2224.844971,0,7053.338379,7506.408691,11806.72754,11634.51074,8382.457031,11170.26563,7425.242188,null,837,"bp",null,1,3817]
[475.29930105379833,454.3441976,3495.736084,0,10684.5332,5392.030273,2288.378418,0,5041.127441,3308.298828,0,4418.524902,0,0,1368.157837,0,4301.761719,6630.508301,7278.632324,6663.265625,4007.837158,7238.462891,4455.38916,null,837,"potential bp",null,null,3818]
[129.00951944558216,42.6576913,11804.67188,10457.36426,8995.245117,9887.535156,9412.117188,10040.62793,10471.09766,9441.799805,9115.076172,11205.62695,10351.57227,9063.501953,10354.27539,11656.74902,11027.375,11440.56738,11367.42871,9927.371094,11483.93848,10429.63086,10983.00488,null,838,"bp",null,1,3819]
[229.24046120349794,696.0494269,7889.649902,6521.451172,7293.55957,9464.344727,7036.061523,6545.026855,8055.726563,7801.519043,9219.115234,7050.598145,6750.268555,9261.945313,7836.272949,6742.686523,6972.735352,8524.21582,11783.2207,10038.41016,9373.166992,8673.838867,9351.398438,null,839,"bp",null,1,3820]
[229.24046110349795,698.9051426,7889.649902,6769.526855,7293.55957,9464.344727,7036.061523,6545.026855,6903.089355,7436.54834,9759.957031,7050.598145,6750.268555,9261.945313,7836.272949,6742.686523,6972.735352,8524.21582,11783.2207,10038.41016,9373.166992,8392.226563,9351.398438,null,839,"centroid artefact",null,null,3821]
[308.31902083929367,672.3789391,9688.34668,8464.943359,0,9085.024414,0,0,9602.488281,7787.20752,0,11770.44141,0,0,9102.394531,0,0,5412.64502,6550.772949,5690.455566,4839.583496,4551.899902,3303.916748,null,840,"bp",null,1,3822]
[131.9992259142574,1377.983334,9759.476563,10247.06543,7996.830078,8277.118164,11763.58398,8100.501465,9118.9375,9480.929688,8347.367188,9235.254883,10205.60352,9252.50293,4327.32666,5374.552734,4657.493652,9805.083008,10224.68164,9688.512695,11043.94922,11066.12988,8025.215332,null,841,"bp",null,1,3823]
[615.3512824984288,294.9925322,0,2005.805908,2318.554443,1246.917725,2507.279297,2177.055664,0,1849.22937,2216.843018,1365.95874,1605.942505,0,11719.6084,7903.257813,5977.996094,1407.964722,2009.567749,0,3360.467529,1539.432007,1595.468872,null,842,"bp",null,1,3824]
[303.4946630143718,476.7319997,0,0,0,0,0,0,0,0,0,0,0,0,6728.131348,5731.961426,11605.15332,3340.407715,0,0,2866.083008,4615.46582,0,null,843,"bp",null,1,3825]
[176.07003061957758,556.0772956,7544.088867,4987.826172,3357.295166,5860.154785,3802.320313,3517.594971,7148.661621,5764.832031,2860.920166,6047.424316,5099.731934,0,0,0,0,4777.078125,7186.958984,7716.602539,11491.84863,9647.029297,9070.887695,null,844,"bp",null,1,3826]
[159.02571798935963,865.3270026,3853.714844,6892.942383,9120.136719,11344.66309,2786.4021,7429.961426,3008.427734,3476.593506,9711.608398,9132.416992,6918.157227,3719.739258,0,0,0,7535.17334,6336.264648,6983.493652,4167.305664,2876.820068,3087.68042,null,845,"bp",null,1,3827]
[253.9975557156342,870.9550001,4279.23584,6717.506348,10988.75391,7525.152832,2771.722168,10538.29492,2920.777588,4388.157715,9203.828125,4907.262695,5714.414063,6070.349609,0,0,0,4190.271484,5034.208984,2390.216064,3293.326904,2286.774658,3226.176758,null,845,"potential bp",null,null,3828]
[227.9482630159728,1356.725237,9689.665039,8647.711914,7172.97998,7782.93457,9370.202148,5688.836914,10779.57813,9676.310547,8605.391602,11322.94434,9241.229492,10003.72754,1573.30542,2686.331787,2601.629639,10582.59473,9202.173828,9839.178711,9142.553711,9558.300781,9388.286133,null,846,"bp",null,1,3829]
[309.3032678243198,309.8809989,5812.077148,3101.550049,6273.608398,5430.866211,6411.874512,3488.913574,9030.586914,5472.019043,3469.880127,3318.40332,11322.31641,4716.64209,3516.575195,3491.066162,1961.480347,4953.289063,6777.523926,5619.819336,6496.078125,5229.469727,5372.623535,null,847,"bp",null,1,3830]
[576.6380487526692,1414.5,7566.499512,8218.507813,6022.089355,7391.137695,0,7717.540527,0,0,11320.69922,8712.53418,7460.569824,6847.267578,0,0,0,6982.506836,11115.26465,0,0,0,0,null,848,"bp",null,1,3831]
[172.4082793584438,1722.669992,8432.826172,5258.12793,5104.588379,2252.665039,0,0,3264.280518,1944.963501,8917.742188,2028.483032,10922.07813,9481.325195,0,0,0,0,6305.248047,9936.859375,0,11311.51953,3624.090088,null,849,"bp",null,1,3832]
[145.01971365445706,641.4276632,4325.773926,4491.841797,4756.700684,3252.406982,5217.131348,3655.73291,4392.331055,4261.773438,7925.807617,3396.241943,4196.049805,11288.68848,0,0,0,3078.817871,6066.070313,4700.688477,6296.231934,6333.716309,6988.441895,null,850,"bp",null,1,3833]
[135.5234194982871,645.1760017,2853.344482,5054.45459,4402.408691,2803.593018,3247.26416,3059.460449,2608.356201,3260.03833,3646.984863,2574.51416,3182.378662,8537.939453,0,0,0,3928.239746,2779.008301,3517.013428,3310.183838,2669.321777,4074.403076,null,850,"fragment?",null,null,3834]
[475.2992000537694,457.510732,3495.736084,0,10684.5332,4669.712402,3120.365234,0,5041.127441,3308.298828,0,4418.524902,0,0,1368.157837,0,4301.761719,6630.508301,6042.741699,11259.57813,7580.229004,9504.407227,8015.703125,null,851,"bp",null,1,3835]
[741.1710147814206,1408.99714,9476.630859,0,0,7974.937012,0,0,4134.720703,5832.984375,6715.289551,7185.571777,6206.180176,4318.369629,0,0,0,6208.891113,10079.67676,5832.150879,11215.38281,4886.535156,7219.913086,null,852,"bp",null,1,3836]
[162.5561602887057,1050.511115,7016.291992,8275.293945,5320.356934,8346.232422,8804.915039,4865.121094,9093.0625,11117.83301,6183.08252,10492.17773,8249.604492,7936.80957,0,0,0,9497.964844,8826.438477,9636.332031,11068.37207,8802.920898,9315.173828,null,853,"bp",null,1,3837]
[400.28012904860486,323.7299107,4217.179199,2512.644531,2723.451904,11113.15918,3007.835693,3132.264648,2286.208496,1366.644165,3326.458496,3324.171875,2577.302979,6397.107422,2269.479004,1431.790405,2055.998535,4409.276367,4852.783691,4502.969238,6089.088379,4578.443359,4487.989746,null,854,"bp",null,1,3838]
[439.3513443237273,327.9477147,1866.231689,1686.483032,2493.536621,6884.432129,1510.701538,2726.204102,2667.976318,1484.353394,2254.852051,3730.723389,1885.884033,3725.776855,2466.17627,838.5727539,1301.622681,3593.349365,2486.584717,2740.675537,1949.927246,3195.320068,2573.61377,null,854,"potential bp",null,null,3839]
[343.3086056703228,317.0865563,8253.231445,2413.218506,2698.071777,7150.633789,3295.997559,3019.368164,8849.578125,2901.659668,3105.078369,11110.13477,2518.098145,3387.224609,0,0,0,5394.339355,5047.009277,4510.231445,3347.821777,2608.622314,2385.77124,null,855,"bp",null,1,3840]
[393.32194282653677,321.4768338,3239.785889,1187.913208,1373.722412,3066.591064,1905.172607,1511.315552,3478.091553,1993.442749,2301.783691,5674.511719,1690.885986,3522.522217,0,0,0,3434.180908,2818.627686,4126.840332,2463.110596,2881.716064,2705.490967,null,855,"potential bp",null,null,3841]
[309.2150890345843,1003.001178,4904.404785,2257.741943,1417.589844,3268.949707,2395.825928,0,4620.024414,3506.176514,1865.663086,3060.243164,2388.7854,2405.243164,0,0,0,7058.166504,9373.336914,9241.072266,9599.868164,11078.83691,10879.05469,null,856,"bp",null,1,3842]
[1130.2807167910942,1411.009176,4818.92334,6006.992676,5121.499512,4499.074707,7067.98584,0,8721.698242,0,6474.397949,8876.643555,7986.103027,0,0,0,0,0,8009.796875,0,7034.299805,11043.42871,0,null,857,"bp",null,1,3843]
[256.139886327155,971.7471488,0,0,0,0,8813.397461,0,5651.980957,5983.491699,0,0,0,0,0,0,0,0,0,4420.868652,8657.645508,11038.90137,8962.133789,null,858,"bp",null,1,3844]
[89.9748936050705,1351.507765,9612.592773,8536.208008,7772.174805,0,9861.823242,7301.708008,8954.71582,0,8277.785156,6757.796875,9452.578125,9657.526367,3016.905762,2208.554199,3964.059326,8323.587891,9376.384766,9006.943359,0,11024.1709,9743.773438,null,859,"bp",null,1,3845]
[225.92731722271685,1347.635725,6403.206055,5587.725586,5019.125977,0,7476.611816,4407.597656,7452.143066,0,5991.043945,0,6510.367676,6911.382324,0,0,2476.573975,0,6518.276855,6219.669434,0,8506.634766,7456.55127,null,859,"potential bp",null,null,3846]
[130.9669901111903,50.2140621,6584.492676,7630.912109,8425.680664,7505.260742,7229.851563,7286.745605,8735.417969,8492.772461,5002.930176,6834.79541,8407.768555,8221.648438,10573.40234,10648.37988,7800.796875,7236.013672,8049.828125,8799.984375,7692.980469,7494.397461,10927.85547,null,860,"bp",null,1,3847]
[366.20179475211046,339.2551083,0,986.5333252,10920.82129,1332.008423,1882.327393,0,0,3986.358887,928.9346313,1156.95459,3652.419922,1616.379272,481.6240845,1554.272583,6926.817383,7316.150391,5853.162598,5729.469727,6035.584473,5842.415039,5907.202148,null,861,"bp",null,1,3848]
[426.2593628667789,334.7495972,0,0,10191.08789,0,0,0,0,0,0,0,2160.197021,0,0,1596.006836,3883.78833,5601.812988,5670.606934,5287.692871,5744.927246,3988.768555,4351.696777,null,861,"IsoProp",null,null,3849]
[171.08946489332996,592.1913893,4845.063965,2542.147949,2354.472412,3634.817627,2977.685059,2179.474609,5744.84082,2737.62085,1898.112183,5040.258301,10920.4082,4571.385254,3483.872803,3205.757568,4019.661133,1067.279785,0,929.65625,1639.620972,0,0,null,862,"bp",null,1,3850]
[159.06832280425309,1047.770555,3512.690186,4581.402832,5714.680176,4831.853516,6414.430664,3575.8396,2828.532471,5732.723633,6700.472656,4853.797363,6247.70752,10915.51074,0,0,0,4669.44043,4912.463867,5724.793945,6346.845215,6260.465332,5809.678223,null,863,"bp",null,1,3851]
[200.11602755044663,433.3527156,0,3278.54834,7284.662109,0,3602.088379,5915.753906,0,3432.197266,7550.997559,0,2858.771973,10891.83398,0,0,0,1813.718262,1662.778442,1815.033325,1948.583618,2129.401855,1624.189941,null,864,"bp",null,1,3852]
[105.07892843637788,1274.602853,4762.273438,2938.363037,6378.693359,4101.268555,5186.181152,2127.643799,4788.634766,10804.58594,4396.223145,4151.669434,5178.974609,4915.930176,874.8292236,2708.300293,10161.03711,5630.863281,8717.489258,7514.593262,8484.399414,8916.742188,7527.669922,null,865,"bp",null,1,3853]
[523.3640387540539,369.6286344,0,0,0,10740.1582,0,1525.497192,5887.592773,0,0,8755.079102,0,7435.143066,0,0,0,8503.087891,7887.871094,5219.750488,6328.19043,3536.530273,2213.66333,null,866,"bp",null,1,3854]
[202.0005832654732,381.700858,1602.976318,1690.660645,2899.554443,2645.309082,2491.648926,1658.856323,2459.930664,2938.60791,2720.922119,3957.959473,2602.8396,2193.817627,2412.171875,2557.668213,2229.087646,6810.845215,8936.636719,8117.859375,10708.8623,8942.537109,9464.984375,null,867,"bp",null,1,3855]
[115.09967731334723,347.9672881,6048.532715,5809.37793,7137.222656,7146.875977,6549.348633,4872.476074,7941.217773,7143.039063,7071.099609,5979.569336,8690.504883,4837.543945,7236.841309,10007.90234,10685.79004,6237.581055,4974.226563,5327.651367,8165.742676,7240.286133,8838.615234,null,868,"bp",null,1,3856]
[244.10434924523614,1422.375009,10590.11133,9880.219727,0,8676.686523,7140.765625,6003.267578,9415.677734,8257.222656,0,9570.852539,9190.847656,0,0,0,0,8454.357422,0,8752.125,10613.36035,9617.707031,8301.393555,null,869,"bp",null,1,3857]
[124.06368854262843,739.8539981,4987.397461,4549.043945,8901.892578,6995.826172,7977.672363,8578.745117,8446.866211,7534.478027,7309.494629,8880.796875,8059.54541,5334.30957,10530.98535,10124.94922,10452.62891,6816.237305,7016.586914,8578.453125,8141.559082,9144.699219,8285.536133,null,870,"bp",null,1,3858]
[714.5646856408798,307.9893095,4688.062012,7186.189941,7232.938477,0,4555.444336,10480.85352,3290.255371,4323.873047,7288.862793,0,3362.940186,4222.76709,2622.251221,2612.857178,2492.739014,0,0,0,0,0,0,null,871,"bp",null,1,3859]
[233.0722313304346,362.7777778,7048.195801,4309.708496,3236.005859,7051.003906,8542.810547,2871.63501,6532.320801,5103.061523,3704.860596,7205.000977,4995.402344,7128.059082,0,0,0,6620.991211,5925.688965,7069.818359,10464.02734,6821.836426,6124.687012,null,872,"bp",null,1,3860]
[145.07380987744526,912.3434937,7876.1875,9358.745117,10376.51367,2146.947998,6335.45166,5182.892578,5347.355469,5220.35498,7032.958008,1571.408691,6195.009766,9708.523438,547.6399536,955.3994751,0,2678.546875,5093.557617,4860.230957,4106.457031,4198.076172,4476.689941,null,873,"bp",null,1,3861]
[306.1808007919535,89.75489998,2060.301025,1284.796753,1719.079468,1784.543213,2054.586426,1083.589722,1979.269043,1793.281738,1735.572754,1575.415161,2092.75708,0,1118.168945,4184.967773,10368.75098,2858.349854,1484.207642,2474.010498,4140.15625,5837.854492,7496.482422,null,874,"bp",null,1,3862]
[573.5092759385747,330.122404,2930.67749,2187.23877,2800.255615,4065.283936,3974.428467,4639.194336,3249.70459,3746.570313,5600.828613,5883.74707,5709.193359,10326.5957,0,0,0,3043.472168,2523.006592,1108.431763,0,0,0,null,875,"bp",null,1,3863]
[234.09900150199334,1421.914014,9279.259766,0,0,0,0,0,10276.62012,7182.155762,10268.24023,0,0,0,0,0,0,0,0,9730.270508,0,0,0,null,876,"bp",null,1,3864]
[216.1112576195953,852.6050995,4672.35791,10258.43555,6683.99707,2207.425049,8854.439453,5039.561035,2425.006592,8050.091309,5963.921875,1894.102661,3433.804932,5833.55957,600.0882568,689.0177002,0,4072.778564,5512.269531,5778.057617,6082.291992,5952.023438,7690.10498,null,877,"bp",null,1,3865]
[386.35553233723857,311.2901662,9072.65625,10146.80273,7129.871582,7952.523926,8074.871582,7353.45459,7211.477539,6615.796387,5080.421387,4263.838379,6320.653809,5883.148926,0,0,0,6704.753906,7538.083008,9491.507813,8120.566895,6079.469727,5630.442383,null,878,"bp",null,1,3866]
[241.06979391646507,1130.976657,8482.114258,7266.797852,2363.942383,6867.062012,7659.98877,2265.676514,10125.5459,7777.241211,3294.797607,5629.291016,6676.979492,4398.554688,0,0,0,4886.556152,7010.429199,6746.979492,7099.604004,7481.977051,5994.532227,null,879,"bp",null,1,3867]
[225.9547811227313,1351.989401,9297.4375,7728.035156,6689.092773,7536.09375,9305.598633,5771.345703,9637.341797,3459.262695,7267.90625,0,9553.304688,9038.795898,0,0,3224.890381,0,7881.160645,8583.644531,8369.725586,10121.63574,9216.291992,null,880,"bp",null,1,3868]
[225.93640422272196,1353.548126,7224.594727,6784.270996,6338.548828,6790.690918,8052.430176,5018.368164,7944.508301,0,7966.433105,0,7634.726074,8049.234375,0,0,2775.749512,0,7395.234863,7890.165527,9379.180664,8113.634277,8102.93457,null,880,"centroid artefact",null,null,3869]
[225.95706852273236,1346.894704,7192.227051,7391.233398,6279.439453,7030.30957,9106.650391,5364.344238,8441.025391,7738.022949,6546.730957,0,7473.745605,8318.317383,0,0,2833.495117,0,7501.97998,8012.573242,8119.766602,8866.978516,7799.168457,null,880,"centroid artefact",null,null,3870]
[225.95935772273342,1349.469411,6720.52832,6252.48584,5689.929199,6567.599121,8804.348633,4927.111328,8372.608398,8385.56543,6411.925293,0,7440.192383,7531.652344,0,0,2759.216553,0,6989.80127,6982.085938,8808.391602,8891.889648,7665.198242,null,880,"centroid artefact",null,null,3871]
[225.96165022273448,1346.545884,6039.453613,5572,5215.93457,5436.895508,6478.331055,5013.295898,7053.657227,6753.276855,5239.081055,0,6310.740234,7059.437012,0,0,2538.937256,0,6770.404297,6493.738281,6440.130859,7031.006836,6657.294922,null,880,"centroid artefact",null,null,3872]
[223.98841211416303,422.772778,4724.248535,6319.033203,8422.112305,10052.89258,7546.668457,7629.521973,7257.602539,5794.086426,6317.056641,6667.822754,7228.805176,5487.10791,0,0,0,6259.336426,8629.56543,6418.261719,6662.601563,9434.893555,6035.942383,null,881,"bp",null,1,3873]
[266.2610039187324,309.5570461,4651.782227,3930.070068,5223.617676,6288.932129,4172.976074,5297.663086,4491.816406,4951.822754,4870.519043,4609.855469,4837.760254,4443.727539,4629.223633,5063.345215,5112.594238,4532.454102,5585.530273,9965.595703,5737.039063,5178.320801,4894.918457,null,882,"bp",null,1,3874]
[541.4188150554022,332.1778473,2186.005615,1596.342163,3215.39624,9948.984375,2593.427246,2695.926025,2696.721436,2494.095459,3106.85791,4170.575684,2002.109619,5631.57666,1331.729736,0,1455.626953,4380.547852,2855.199707,2749.469727,2906.525391,3152.597412,1984.743164,null,883,"bp",null,1,3875]
[585.4447437616099,335.0217619,2063.955322,1862.174805,2871.252197,9497.550781,2163.132568,2334.979248,1705.800171,2060.238281,2541.952881,2888.605469,2055.799316,5300.027832,1822.795166,964.2149658,1413.166504,3083.85083,2239.711182,2626.710205,1852.770386,2913.682129,2277.90625,null,883,"potential bp",null,null,3876]
[98.50503924085955,70.44111488,6544.65332,6781.213867,5536.220215,7846.621582,5531.584961,4717.780762,5648.84082,5791.381348,4980.825195,5863.038086,6467.370117,7215.591309,7439.424316,5011.519043,9859.106445,6803.585938,6556.735352,6159.523926,8512.591797,4543.281738,5931.381836,null,884,"bp",null,1,3877]
[438.24563301564746,790.7366672,9812.491211,4457.47998,4586.615723,7031.915039,8146.230469,3888.827148,4658.910645,762.2919312,1545.503296,6902.263672,700.2417603,1048.480469,0,0,0,1573.04126,1166.866333,1456.336304,2305.240479,2355.333984,2463.922119,null,885,"bp",null,1,3878]
[464.36915099146876,304.0324982,9614.348633,5661.012695,0,0,1513.475708,0,0,0,0,0,0,2693.034668,0,0,0,2533.844482,2937.638916,2649.575439,2354.150391,1936.123291,1495.982178,null,886,"bp",null,1,3879]
[258.1621357405228,319.8011265,9161.285156,7946.32959,0,7668.475098,0,1967.771851,7258.315918,8457.765625,4408.874023,9588.294922,0,0,9609.167969,895.9658203,0,8234.200195,8495.811523,9581.941406,7789.339844,7581.33252,6451.335938,null,887,"bp",null,1,3880]
[243.0718121065031,723.8536648,7053.732422,3451.415283,4502.116699,7114.151367,9574.301758,4906.415039,8456.382813,8132.818848,5431.506348,7431.066895,5790.69043,8212.514648,0,0,0,5073.234863,7071.855957,6570.745605,8081.260254,8029.396484,8600.845703,null,888,"bp",null,1,3881]
[454.3269509577927,316.7587149,8676.200195,6877.733398,5419.450195,8609.9375,5646.296387,5385.095703,7351.074707,6247.708984,7338.598633,6609.611328,5940.475098,9528.991211,5506.102051,3500.150146,3230.646973,7691.521484,6608.907227,6075.518066,6285.164063,5702.336914,4689.42627,null,889,"bp",null,1,3882]
[457.4131931770473,665.8882824,2561.335693,752.3280029,1274.072144,2412.507324,995.4672241,1001.020081,2223.675537,700.0518188,845.2128296,3836.526611,718.9594116,1329.310059,980.7639771,460.566803,714.7733154,9489.537109,9309.017578,9104.006836,8173.311523,8672.198242,8911.884766,null,890,"bp",null,1,3883]
[357.236431922141,314.019249,1195.262817,4568.658691,5819.393555,2045.637817,4409.522949,5034.645996,0,1241.194092,4673.528809,2603.523926,4091.455566,3358.126953,5871.938477,9414.774414,9190.667969,4367.52832,5076.64502,4384.277832,5240.616699,6843.995117,6608.439453,null,891,"bp",null,1,3884]
[120.96708033399707,833.3242885,7993.26416,6460.555664,6701.991699,7121.585938,9080.954102,5323.508301,6166.41748,6242.333008,6461.270508,6740.734863,6546.210938,5285.105469,1562.420532,1572.630981,1461.355347,7712.067871,2727.152832,7354.78125,7273.586426,9366.192383,6988.875,null,892,"bp",null,1,3885]
[193.15608319506356,941.4663553,3942.03418,3945.137207,2906.74585,3908.023682,3747.465332,0,4290.563965,4160.975098,2151.331787,4134.040039,4279.501953,2847.777588,0,0,0,7783.641113,8298.858398,9063.604492,9320.525391,8361.780273,6571.18457,null,893,"bp",null,1,3886]
[300.0963959289089,666.0819973,9222.178711,6853.392578,6827.712891,6532.038086,6400.553711,7324.73584,6560.387207,6958.022461,4806.703125,4741.924805,6750.749512,9282.841797,0,0,0,3752.006348,4362.391113,3795.376709,5173.384766,3842.240234,4392.858398,null,894,"bp",null,1,3887]
[249.08606260858343,673.333001,5853.032227,2870.577148,4060.817871,4409.948242,4293.963867,3318.358887,4872.017578,4540.91748,4090.283691,2071.746826,2985.131104,6544.575195,0,0,0,2493.276855,3626.175537,3309.436035,3799.886963,3682.599365,4390.95752,null,894,"fragment?",null,null,3888]
[600.193358454424,666.7860006,5900.220703,4457.680664,3897.054443,4366.303223,4490.722656,4659.420898,4116.572754,4147.651855,3451.579346,3739.66748,3384.498535,3724.228516,0,0,0,2679.969238,3135.114746,2646.790283,2693.255127,2447.5979,3116.182861,null,894,"2-mer",null,null,3889]
[444.11242575633,303.8075692,4555.626465,3011.695068,3508.226563,9241.725586,4685.786133,3940.360107,5355.930176,4674.040527,4185.112793,5379.408203,3589.287842,9213.839844,3920.375977,2930.653809,2240.730957,4709.826172,7392.951172,7681.862793,7981.875,6114.846191,7807.641113,"CONTAMINANTDB_0165",895,"bp",null,1,3890]
[192.10111152760973,1019.725559,7673.092773,8768.467773,9219.635742,3445.303955,6578.374512,2844.39624,4483.007324,8617.467773,5789.391113,4707.334473,5766.69043,7077.161621,0,0,0,2849.746094,3813.55835,5983.592773,6223.789063,8793.943359,7801.148926,null,896,"bp",null,1,3891]
[375.3112523915592,312.6091933,3099.509521,3879.123291,6825.34082,8746.945313,5476.112793,8514.709961,5138.888184,6911.02002,5772.45459,6783.905762,3967.04248,9200.27832,5976.581543,5418.191895,4845.594727,6385.474121,8209.342773,6636.116699,6159.846191,8510.705078,6552.323242,null,897,"bp",null,1,3892]
[298.154597368427,309.3437602,5225.961426,4140.428223,7617.334961,4198.339355,5174.89209,4640.653809,4358.475098,5808.440918,4579.915527,4500.557129,5895.797363,5567.348633,6108.603027,9162.251953,6542.572754,4972.367188,7773.268066,5739.583984,7584.182617,7001.819824,7682.993164,null,898,"bp",null,1,3893]
[253.9989952155109,390.692211,7470.527344,9155.524414,6142.037598,5156.557129,8667.467773,4630.977539,4575.694824,5807.950195,3424.862549,3324.155518,4445.944824,3093.452393,449.4625244,0,0,4455.671875,5290.562988,5845.702637,6024.631836,6456.306641,4671.25293,null,899,"bp",null,1,3894]
[326.24340812109676,316.48981,2345.417236,2132.466797,4154.003906,4553.201172,2796.587402,4947.84082,2169.040527,2756.778564,6263.106445,3293.97168,3180.904785,9104.587891,3073.702393,1763.403564,2477.869141,3964.318359,3931.757813,3198.695801,5442.169434,3395.318604,4234.594238,null,900,"bp",null,1,3895]
[304.261339821825,318.421698,1655.967773,1435.519043,3177.079102,3643.711426,1708.366211,4312.040039,2026.967407,0,2960.863281,4767.092773,1721.351685,7692.220703,1595.659302,1159.56958,1170.473145,2454.967773,1621.394409,2144.095947,2059.657227,2281.244873,1912.14563,"CONTAMINANTDB_0109",900,"2M+Na",null,null,3896]
[235.94003944196896,537.0239258,6400.875488,0,0,5359.432617,0,0,0,0,0,2615.271973,1950.210815,0,9068.203125,3568.764893,3138.221924,2674.769775,2387.853271,4339.072754,2424.872803,5741.804199,5588.812012,null,901,"bp",null,1,3897]
[227.0331244209776,1000.567115,9009.822266,6978.611816,5990.006348,6839.44873,6752.411621,5178.436035,3949.475342,6030.109863,4531.012207,5298.878906,5173.390137,4786.60498,0,0,0,3961.387939,5337.415039,5129.331055,4690.305176,3969.347168,3591.42334,null,902,"bp",null,1,3898]
[412.0440993335696,1001.254883,7024.48877,7338.26416,5260.004883,5529.298828,6970.383789,5806.612305,3686.849609,6109.279297,4782.949707,5723.935059,5535.696289,4903.908203,0,0,0,4285.910156,4642.691895,4251.454102,3561.05127,3059.403076,3664.992676,null,902,"potential bp",null,null,3899]
[378.0305004460375,1000.736104,4259.200684,5396.987305,4279.68457,4901.73584,4401.976074,5427.373535,2991.778076,4276.568359,4954.067871,4636.746582,3826.64624,3061.480713,0,0,0,3966.890869,4086.72583,2853.764648,3596.579102,2682.007568,2486.935303,null,902,"potential bp",null,null,3900]
[357.05183422774724,1001.262221,4751.606934,4206.422852,3953.901855,4277.115234,4959.071777,4136.658203,3378.088623,5244.107422,3514.498779,3243.903809,3290.332275,3189.365723,0,0,0,2909.448242,3279.695801,2510.708252,2930.195557,3103.298584,2319.660156,null,902,"potential bp",null,null,3901]
[282.2559251497046,308.5672375,5151.366699,5673.520996,5241.30957,5355.80127,5174.275391,5154.084473,5759.537109,8984.780273,4218.529785,5581.954102,4895.965332,7615.688965,3291.97583,2251.253174,2651.786865,5714.90625,4757.335449,5686.237305,5964.056641,6961.617188,4856.174316,null,903,"bp",null,1,3902]
[272.0837021677705,313.9605001,8836.454102,4905.404297,6026.478516,5227.40625,4725.049805,7316.412109,6810.396973,4866.920898,5473.775391,4470.309082,4547.541016,7650.385254,0,0,0,2914.0979,2202.130371,1917.655518,2678.837891,1358.871826,1865.778076,null,904,"bp",null,1,3903]
[764.5504370054426,451.3533565,0,7470.507813,6595.784668,0,8810.574219,0,7427.604492,3391.829834,0,4302.404785,6865.182129,6336.334473,0,0,0,5648.706055,5072.230469,2535.998779,1612.131592,3232.288574,3427.513916,null,905,"bp",null,1,3904]
[899.5426370589049,444.3231239,0,0,0,0,0,0,0,8445.041016,4746.978516,0,8775.598633,0,0,0,0,0,5438.210449,4570.114258,6210.947266,8680.041016,7243.581055,null,906,"bp",null,1,3905]
[133.04233181818515,1100.133333,8085.300781,8726.939453,6629.455078,0,8129.034668,5751.385254,8245.317383,8008.248535,6189.761719,0,6962.989258,7752.004883,0,0,0,6809.267578,6473.495605,7154.367676,0,8366.763672,7339.89209,null,907,"bp",null,1,3906]
[333.1721930065551,837.0973375,8721.455078,4861.061523,3684.696289,5871.044922,8644.798828,4599.807617,5786.677246,4810.670898,4963.73584,6500.333008,5134.198242,7110.412598,0,0,0,5044.857422,4868.567383,4426.539063,5885.885742,3872.110352,2857.794434,null,908,"bp",null,1,3907]
[103.99583313879373,53.31163824,8680.532227,7888.655762,6119.448242,6140.523438,6330.337891,6467.276367,6478.877441,6591.957031,6824.489258,7601.339844,6003.282227,6152.842773,6669.452148,8010.899902,6810.264648,7763.859863,7063.351563,6884.459473,7820.541992,7918.555664,5815.814453,null,909,"bp",null,1,3908]
[257.922076163103,565.4459991,0,0,0,0,0,0,0,0,0,0,0,8664.183594,7088.564941,4082.0896,5527.722168,0,0,0,0,0,0,null,910,"bp",null,1,3909]
[332.0510087002535,1064.159993,8657.683594,6385.786621,3988.439941,5820.732422,6604.632324,4068.924805,5914.439941,6498.078125,4160.265625,3626.688477,4648.603516,8547.84668,0,0,0,3543.973389,4759.856445,4040.12207,4208.480469,3723.815186,4409.741211,null,911,"bp",null,1,3910]
[248.1483551769473,1054.072144,8595.304688,1832.645752,0,1238.112061,7651.47168,0,7496.098633,4973.026367,0,1075.261719,1263.224609,0,0,0,0,690.5229492,1765.118774,2179.527832,2844.617676,4791.327148,3926.630127,null,912,"bp",null,1,3911]
[238.22960625164077,310.8592864,4921.598145,4219.501465,6043.530273,4828.645508,5570.883789,7665.664063,4516.160156,4462.34375,5377.286621,8038.883789,4581.679199,4543.911133,6220.791504,7394.837402,6488.958984,4430.554199,8565.37793,7987.03418,7020.679688,6877.76123,5949.793457,null,913,"bp",null,1,3912]
[150.0588142310608,2179.341016,4064.549072,0,0,5203.509766,6614.760254,4849.071777,5133.387695,5858.651367,0,5523.874512,0,0,0,8539.546875,0,0,0,0,7043.575684,5281.094238,0,null,914,"bp",null,1,3913]
[620.3034384068933,302.334198,0,2946.645996,0,0,5114.765137,5524.714355,0,5136.07373,2795.229248,0,4703.341309,4908.384277,2485.40625,923.9532471,0,8526.193359,6821.110352,5332.755859,6563.680176,3517.969238,4240.76709,null,915,"bp",null,1,3914]
[173.06875113752184,638.4666646,4507.886719,5791.496582,4560.32373,4101.16748,6576.088379,4397.55127,3027.864746,5419.283691,5363.79248,3212.404541,5086.560547,8484.436523,0,0,0,3416.59668,4305.836426,4743.20752,5873.675293,5048.760742,4482.147949,null,916,"bp",null,1,3915]
[613.8033039083028,1322.958876,8295.639648,8453.56543,7479.693848,8127.433594,2933.828125,6340.049805,4353.893555,3761.133301,6264.881836,3640.965088,3941.664063,4712.021484,0,0,0,3427.147949,4333.911133,4304.166992,3101.36792,3209.469238,3308.498779,null,917,"bp",null,1,3916]
[373.29580556395297,311.2350028,5182.154785,4305.856934,6720.780762,6891.480469,7973.174316,6505.793945,5289.117676,6318.831055,6965.76709,6142.20459,5002.066895,8391.314453,8361.728516,6864.177734,6627.807617,5598.210449,7309.929688,5780.318359,5189.785645,6428.300293,5317.635254,null,918,"bp",null,1,3917]
[312.2064628905811,90.39696503,2262.673584,2214.680176,5903.333008,0,2904.437744,4202.716309,3376.057617,4048.6604,3907.341309,0,2902.415771,0,1406.927124,8307.773438,7208.545898,0,2209.914795,5388.384766,6910.058594,6966.85791,8328.875,null,919,"bp",null,1,3918]
[324.042524233106,1147.599453,4057.135986,4642.792969,4972.273438,4198.106934,6554.08252,4942.821777,6171.183594,5062.402344,7686.541504,6275.354004,5633.166016,5312.705078,0,0,0,5993.604004,5653.223145,5043.075684,7403.314453,6944.34375,8322.242188,null,920,"bp",null,1,3919]
[233.10087242969095,1365.577148,0,2709.650879,5029.745605,0,2388.849609,4852.227539,0,2860.7854,7976.027344,0,2005.957886,8214.407227,0,0,0,1384.984375,1482.556519,1606.679077,1711.320435,2564.800049,2022.670288,null,921,"bp",null,1,3920]
[419.7228108103025,299.4579061,6231.280762,5156.550781,7219.617188,5391.274902,5250.192871,7379.525879,4573.934082,5460.284668,4965.936523,4289.859863,6366.65918,5611.111328,6972.500977,7460.126465,8206.400391,5024.817871,5540.422363,3285.030029,4077.621094,3372.560791,3138.819336,null,922,"bp",null,1,3921]
[391.748752126968,525.1031171,5440.866699,6489.77832,6633.072754,6177.139648,8178.02002,5223.60791,6830.365234,6449.430664,3954.617676,7193.651855,6476.126465,0,0,0,0,4850.690918,5051.415527,4821.79834,4711.329102,4587.742188,3921.297363,null,923,"bp",null,1,3922]
[114.00987812498171,648.2870009,4696.254395,3967.061035,8164.091797,4596.260742,6397.375,7711.984375,3747.596924,4371.16748,6913.915527,3727.504395,5364.404297,7772.171875,0,0,0,5806.941895,2842.924316,5288.888672,5964.549805,5627.436035,4549.990234,null,924,"bp",null,1,3923]
[85.08077220068152,836.3549881,0,0,0,5519.10498,8113.154785,7019.02832,0,6705.73877,0,6461.300781,0,0,0,0,0,6328.972168,0,0,6928.32959,0,8055.055176,null,925,"bp",null,1,3924]
[479.3013435239041,448.2601362,0,0,0,4937.376953,0,0,0,0,0,0,0,6915.361328,0,0,0,0,8089.996582,6993.428223,5651.089844,5460.990234,3852.459961,null,926,"bp",null,1,3925]
[180.26588132604874,1546.376001,0,0,0,894.6902466,0,0,2319.520508,0,5042.677246,1519.914307,8089.923828,4422.966797,0,0,0,0,3460.776367,5247.024902,0,6108.367188,2425.387939,null,927,"bp",null,1,3926]
[451.2408653637574,838.4825989,8087.626465,2824.943848,0,7329.154297,7935.602051,0,7367.390137,1913.057861,0,6506.09375,1346.171509,1680.168335,0,0,0,0,1498.292236,0,0,0,0,null,928,"bp",null,1,3927]
[429.25885874384255,838.2852051,5323.853027,0,0,4000.576904,6143.166992,0,4465.865723,0,0,3853.234619,0,0,0,0,0,0,0,0,0,0,0,null,928,"2M+Na",null,null,3928]
[260.95383826994487,1376.703817,6107.722656,5117.002441,6084.081543,5826.877441,5336.375977,5676.605957,8061.697754,5927.064453,5976.13916,6034.500488,7012.712402,5393.740234,4489.282715,4433.367676,4306.953613,6003.457031,5846.513184,7070.813477,6855.583496,7002.116699,6068.175293,null,929,"bp",null,1,3929]
[267.056568732391,347.3891669,6185.464355,4305.59668,4446.039063,5240.793945,8051.775879,3090.095459,4629.308594,5081.904297,4387.638672,5567.548828,5273.834473,7391.081055,0,0,0,4273.493164,4795.112305,4909.238281,5364.23584,4118.921875,4841.788086,null,930,"bp",null,1,3930]
[420.22434037963416,306.8341428,4920.863281,3494.884766,3209.043945,3421.880371,2563.94458,5748.970215,4474.474609,4921.039063,3430.908203,3549.598145,2763.109619,2588.546875,2845.031982,2572.253662,2340.771484,5502.585449,8022.815918,6333.70459,6252.64502,5898.539063,4122.742188,null,931,"bp",null,1,3931]
[167.01141690082295,1103.449986,5277.957031,1942.089233,0,3220.291016,5974.510742,0,8000.516602,3921.608887,0,2743.428467,0,2576.275635,0,0,0,2636.566406,3509.032471,3905.414795,4086.530273,5889.25,5262.366211,null,932,"bp",null,1,3932]
[269.3081491833747,682.4202823,1207.766235,1481.551392,1888.480469,2292.317139,1423.462402,1459.546631,1569.339722,1624.403931,1974.625,2090.30957,1718.842529,2110.607422,1463.438843,1148.892334,1233.49939,7992.333496,7280.239746,4440.787109,3689.84375,3120.187256,2524.638184,null,933,"bp",null,1,3933]
[220.11400465134088,415.8088345,6468.240723,5680.789551,3439.537354,6843.484375,7985.591797,3116.558838,6071.12793,7951.946289,4956.214844,4728.03125,6836.640137,7231.52002,0,0,0,5285.202148,5985.489258,5667.340332,5635.352539,5241.309082,5477.604004,null,934,"bp",null,1,3934]
[145.07391607749037,419.499333,5183.065918,4545.426758,2546.092285,3641.990723,5450.46582,2096.759766,6084.274902,5116.029785,3011.773682,3571.26709,3913.158691,3008.563721,417.504425,1000.31842,927.460022,2943.056641,3464.743164,4295.594238,3945.60791,4021.954346,4374.101563,null,934,"fragment?",null,null,3935]
[220.11397905134027,425.8553925,7133.10791,5680.789551,4177.696289,5445.932129,7985.591797,3972.686279,7262.892578,7951.946289,4688.45752,5640.983398,6836.640137,7231.52002,0,0,0,4920.3125,5985.489258,5667.340332,5635.352539,4957.700195,5477.604004,null,935,"bp",null,1,3936]
[253.99900451551008,425.9272207,4538.866699,5596.852051,4096.506836,4501.240234,6089.631836,3897.953125,3540.168213,6112.708984,2938.878906,1842.067261,3207.987305,1509.885986,0,0,0,3449.841064,4379.460449,2850.321777,3271.329102,3275.495117,3184.383545,null,935,"potential bp",null,null,3937]
[462.13897892761094,1155.856656,5522.533691,5039.725586,2027.414307,6290.601074,6001.407715,1539.433716,7914.821777,4891.195313,2646.459473,6233.475586,3245.166016,2131.273193,0,0,0,4485.990234,4918.989258,4984.088379,5867.713867,5179.101563,4832.69043,null,936,"bp",null,1,3938]
[130.01787914486954,479.5492493,5096.990234,4372.406738,2932.055664,3957.121094,2478.857666,2248.223877,3147.305664,2983.528809,1792.855591,3226.03418,3812.902344,0,7503.594238,7900.14209,7859.350098,3168.730469,3445.266357,3928.133057,3729.276855,3587.496338,4360.23584,null,937,"bp",null,1,3939]
[262.06025245882483,479.6097151,4070.81665,6455.783203,3292.60376,3565.09668,2451.244629,3593.072998,4405.364258,3644.955566,3439.056885,3894.991943,3823.691895,3288.339355,6499.304688,7595.925293,6940.086426,3023.623535,4660.451172,4795.519043,3965.148926,6269.180664,4343.719238,null,937,"potential bp",null,null,3940]
[310.24824881477747,94.57004692,3928.655273,3022.268311,3441.741455,5185.502441,3217.499268,3521.477295,3651.911377,2124.064209,3539.114258,5133.444336,4546.510254,4472.649414,7673.399902,3832.196777,4089.803711,7882.499023,3985.001953,3378.5354,3144.329102,3837.326904,3254.977539,null,938,"bp",null,1,3941]
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[231.12938787410823,451.4343313,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2451.861084,3458.19751,3373.023438,5529.67627,7673.797852,6635.229004,null,943,"bp",null,1,3948]
[839.5422330720829,340.1179997,4914.142578,7671.731934,3037.297607,5131.179199,6383.536621,4847.273438,3443.081787,5917.100586,3109.105713,3669.109375,4926.484375,4202.233398,0,0,0,2155.046631,0,0,0,0,0,null,944,"bp",null,1,3949]
[299.1944228399602,440.6597649,2888.880127,0,6112.787598,5428.541504,3908.266846,0,4609.55957,6017.330078,0,3997.856934,1966.7771,3322.008545,2090.294922,0,2500.783936,4006.282959,5685.505859,6218.719238,3638.843994,7648.188477,4831.964844,null,945,"bp",null,1,3950]
[179.05821084670882,391.8241153,7629.169922,5970.229492,3396.321533,6589.214355,5702.728516,2158.955078,7633.251953,5368.250488,3057.892334,7315.396973,5601.293945,3571.848389,0,0,0,6439.513672,4998.069824,5946.979004,6820.32959,6333.37793,6301.620605,null,946,"bp",null,1,3951]
[81.72851778307933,936.7233344,7016.520996,5227.056152,4615.160156,4923.211914,7230.416016,3720.145752,7595.356934,6905.061035,5483.175781,5503.009277,5695.352051,7069.80127,0,0,0,5689.741699,5897.041992,6481.211914,6545.694336,6624.996094,6705.970215,null,947,"bp",null,1,3952]
[243.25620969578543,708.5688564,3077.580566,3664.144043,3330.694824,4224.64209,7586.85498,3322.037842,3018.193604,3434.194092,3348.562012,3034.219727,3468.46875,3933.898926,1129.840576,985.5753784,2630.083008,6289.322266,6107.561523,5109.343262,5778.425293,5451.600586,4822.872559,null,948,"bp",null,1,3953]
[264.58403969771564,855.6116295,0,1554.351318,7341.081055,4550.154785,2127.04541,7292.056641,1020.739075,1191.882935,7530.337402,2816.197754,2946.732666,1816.734131,0,0,0,2056.114502,2135.097168,1830.344727,1257.476929,0,845.9026489,null,949,"bp",null,1,3954]
[77.12956990621669,516.0950012,7457.687988,5705.641113,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,null,950,"bp",null,1,3955]
[174.76077888480705,515.3475037,6083.054688,4383.560059,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,null,950,"potential bp",null,null,3956]
[337.20552618905543,1299.830831,7422.132324,4287.56543,1131.786255,2618.765381,6652.570801,0,2976.625,0,0,3622.737061,0,0,0,0,0,0,979.1032715,958.4501343,1808.166016,2200.507568,1978.124146,null,951,"bp",null,1,3957]
[390.22713443713775,314.0971241,2810.404785,4572.29834,4986.830078,7238.957031,5166.109375,4486.673828,5205.935547,5138.178711,0,6415.810547,0,7407.169922,0,0,0,4426.998047,5233.29834,3813.220459,4175.380859,3830.24292,3129.073242,null,952,"bp",null,1,3958]
[339.17702524543296,810.5797462,6948.053711,3851.285889,3118.473145,4866.422852,7374.324219,2039.62085,3982.513428,0,1466.238892,5247.813477,1049.407471,0,0,0,0,1231.100708,1789.155029,2021.924927,2237.921631,2330.288574,2382.616699,null,953,"bp",null,1,3959]
[264.09742164885495,312.140804,5208.581543,1575.918213,3310.670654,4599.854492,1823.245483,2626.147949,7359.76123,1690.343872,2967.078369,5526.336426,4072.237549,3585.8125,3959.985352,2644.80127,1736.805054,0,0,0,0,0,0,null,954,"bp",null,1,3960]
[149.55024162750647,2218.241638,5668.264648,0,4976.728516,4481.453613,3849.852051,4901.63623,5957.375488,5389.375,0,4797.896973,7298.648926,6400.671875,0,0,0,0,5363.432129,5218.591309,0,0,0,null,955,"bp",null,1,3961]
[200.02773503992364,1083.485626,0,5194.405762,7239.310547,3539.287354,5414.617188,6215.041504,0,4160.180176,6402.603516,4556.879883,4584.378906,4463.074219,0,0,0,3182.337158,4452.60498,4525.535156,2672.444092,4275.634766,3860.537354,null,956,"bp",null,1,3962]
[694.0922104963158,1405.689986,6534.526367,7215.033691,0,0,5521.708008,4805.631836,5911.163574,0,3635.668945,0,5128.483398,0,0,0,0,3073.60498,4932.712402,5255.705078,0,0,4927.389648,null,957,"bp",null,1,3963]
[436.22849034432215,451.9569266,2979.755127,0,7166.766113,6940.118652,0,0,3502.37085,0,0,0,0,4516.890137,1396.57605,564.3410034,5676.854004,3227.577637,4585.879395,2812.008301,7031.878906,3238.865234,2460.466553,null,958,"bp",null,1,3964]
[1363.418485256103,565.2973747,0,0,3845.901855,3939.668213,5235.693848,4373.90332,3977.79248,4172.133789,5223.669434,3966.164307,3549.203613,7165.925293,0,0,0,3422.255371,3211.605469,2968.394531,2898.959473,3096.010986,2941.445801,null,959,"bp",null,1,3965]
[97.97336435856354,984.4474543,7161.174316,4851.884766,3783.285889,0,0,0,6170.256348,0,4161.061035,0,4801.938965,6041.76123,0,0,0,0,5472.705566,4551.077148,0,4521.052246,4562.983887,null,960,"bp",null,1,3966]
[138.9982430051828,988.5728302,6428.000488,3854.768066,2336.541504,0,0,0,4752.111328,3802.120361,2997.50293,0,2947.790039,3167.231689,0,0,0,0,3362.463379,2769.665527,0,2549.869629,2860.405273,null,960,"potential bp",null,null,3967]
[227.18852082035392,324.4460972,5914.466797,3375.375732,4057.014648,5089.993164,4187.92334,2672.098145,4953.346191,5307.615234,3676.749756,7132.417969,3845.822998,5623.365723,5159.12207,2146.655273,2326.740967,7144.978516,6062.658691,6357.813965,5520.652344,4695.387695,4999.865723,null,961,"bp",null,1,3968]
[250.22964662222677,308.0570541,4466.146484,4177.056641,4632.54541,3495.887207,4937.282227,4416.456055,6882.399414,4048.990723,4635.109375,3995.26001,4993.489258,0,2294.91626,3818.203857,5211.47998,2815.539063,3569.662109,4263.195313,4130.382813,7079.480469,6544.937012,null,962,"bp",null,1,3969]
[222.1983254928417,310.3051424,4976.722656,4916.258789,5231.061035,5060.080078,4780.961426,3949.179443,5509.717773,5829.722656,4733.73291,3546.344727,6668.5,2883.68042,2960.529541,4799.060547,5312.237305,3953.415039,5032.573242,4979.912598,5106.208496,6734.302734,6518.881348,null,962,"natural alkane chains",null,null,3970]
[408.37507682337576,306.6858233,3773.502686,2958.545898,3102.942871,1174.976074,7034.168945,5141.481934,3536.642822,5232.009277,3066.149658,4538.200195,4012.161377,4840.313477,0,0,0,2666.636719,2062.194824,2223.066162,1861.128784,1757.798462,0,null,963,"bp",null,1,3971]
[265.9550789516937,504.6761498,0,0,3708.422607,0,6940.666504,6101.782715,4692.02832,4852.935059,7019.749023,0,3492.836914,0,0,0,0,3106.139648,3989.075928,3129.012207,3474.158203,4225.867676,4362.899414,null,964,"bp",null,1,3972]
[130.9242488902674,1163.703635,7012.462402,4284.260254,3225.135254,0,0,0,2246.256836,0,5844.396973,0,6159.615234,3596.750732,0,0,0,0,4521.463867,5911.671875,0,6965.819336,2558.71875,null,965,"bp",null,1,3973]
[449.31334334299544,336.9720001,5531.363281,3537.704346,2157.24707,5080.694824,4473.642578,2533.327637,5019.030273,2698.387695,2720.113281,7008.929199,3264.307617,3652.241699,0,0,0,3696.694336,2952.964111,3002.840332,2781.275146,3310.221436,3003.246582,null,966,"bp",null,1,3974]
[590.4888726005039,305.7516032,0,6993.848145,5430.295898,6801.880859,0,6110.142578,4605.662598,4773.069824,4753.226074,2379.269287,4120.933594,6563.736816,6452.976563,5241.707031,4553.885742,4821.15332,4336.882813,0,0,0,0,null,967,"bp",null,1,3975]
[759.4149935050915,785.926005,6950.666016,2141.31665,0,3714.629639,5503.19043,0,3204.99585,0,0,4475.695313,0,0,0,0,0,0,0,0,0,0,0,null,968,"bp",null,1,3976]
[291.0889023495072,344.0774007,0,0,0,5395.583008,6916.516602,4387.561523,2637.324219,3544.535645,3339.498047,1947.102539,2351.374268,2987.782959,0,0,0,1991.918213,1190.267456,1503.118652,1869.736084,1387.308228,1274.697998,null,969,"bp",null,1,3977]
[259.0197810589443,1089.871776,0,5269.727051,4944.311523,3425.515625,6381.153809,5304.662109,2588.872803,6042.661621,5820.788574,5003.436035,4528.939941,4675.024902,0,0,0,6057.494141,4472.242676,5225.740234,5094.484375,6891.6875,3355.594727,null,970,"bp",null,1,3978]
[173.00649692074995,382.9886678,4908.388672,5613.359863,4404.972656,4250.662598,5616.066406,5396.158691,6451.604492,6086.810059,6865.827637,4403.515625,5965.391602,6093.761719,0,0,0,4322.566406,4815.391602,4038.650635,4443.973633,3431.902344,2821.782959,null,971,"bp",null,1,3979]
[314.01037088763,1404.456456,6861.197754,4835.280273,2794.616211,0,3786.707275,3484.688232,3630.803955,3653.739746,2820.867432,0,2287.134766,0,0,0,0,0,2900.740234,2984.88208,3546.532471,2645.496338,2868.693604,null,972,"bp",null,1,3980]
[378.1233887482496,84.74289543,4656.256348,6466.516113,4059.142334,5076.273438,5987.269043,5633.356445,4471.579102,0,4413.872559,3545.285889,5347.277344,0,4091.580322,5087.567871,6833.461914,4271.654297,5244.778809,5340.305176,6506.664551,5677.772949,4783.401855,null,973,"bp",null,1,3981]
[254.26099369298993,304.580238,2877.444824,4089.269043,4259.715332,3955.257568,3798.436279,6242.907227,4695.111328,4510.177246,4805.645996,3129.97168,6831.360352,958.2618408,3335.891846,5377.162598,6489.904297,2840.904541,3305.344238,3573.453369,3869.046875,4759.624512,5087.01416,null,974,"bp",null,1,3982]
[144.79319755803814,1730.183984,3571.755859,2956.166016,3170.868164,0,0,0,0,0,5811.660645,0,6801.568848,6205.414063,0,0,0,0,3252.838623,5384.646973,0,6731.332031,2547.075928,null,975,"bp",null,1,3983]
[192.06083662109697,1294.573886,6756.546387,6792.439941,4679.121582,3771.395508,5210.687988,4642.725098,6281.930176,6693.679199,5837.754395,2929.088867,5080.528809,5470.909668,0,0,0,2881.108154,5178.630859,3626.021729,5802.065918,4702.418945,4506.787598,null,976,"bp",null,1,3984]
[323.0506815311071,816.868571,6758.23584,4496.513672,5994.193848,5538.785156,6020.542969,3459.789307,5143.944336,5468.150391,4996.530273,5275.286133,5625.882813,4554.728516,1671.547485,1448.483276,1364.279419,5863.800293,5954.987305,5717.73291,5970.031738,6651.146484,6557.442871,null,977,"bp",null,1,3985]
[227.9483043159725,1385.391915,5201.734375,5216.949707,5430.136719,5537.679688,5832.288086,4721.718262,5517.568848,5938.525391,5234.852051,5641.516113,5783.643066,5045.02002,3529.294922,3528.567627,3376.230957,5649.84668,5129.373047,5417.848145,5897.366211,6745.836426,6406.620117,null,978,"bp",null,1,3986]
[81.93761020802069,746.0014242,5739.572754,5672.902832,5865.147461,5196.282227,5440.862793,5891.112305,6083.417969,6073.647461,5673.295898,6249.424805,5744.666992,4982.094727,4575.002441,3797.412354,4745.116211,5582.783203,5504.862793,5922.683594,6686.42334,6370.50293,6238.960449,null,979,"bp",null,1,3987]
[151.00678330680512,993.361496,4332.917969,2544.183594,2655.054199,4785.319336,2294.96582,2063.327881,4348.554199,3895.814697,0,3275.305908,3241.821289,0,0,0,0,4158.427734,2367.197021,2836.445313,4069.093994,6685.506836,4750.710938,null,980,"bp",null,1,3988]
[157.9051652939862,1300.504364,6675.540527,3338.533691,2854.373291,3089.905762,4717.496094,1428.366699,5470.320801,4140.15332,2673.314941,3401.192139,3244.542236,3226.429932,0,0,0,2582.177246,2958.518311,1700.088623,581.5587769,0,0,null,981,"bp",null,1,3989]
[179.88709343933127,1303.913757,4233.107422,2938.731689,2077.544189,3371.008301,5046.200684,1557.859863,4913.608398,3974.099854,2541.311279,2804.641846,3044.028564,2678.713135,0,0,0,2810.424316,3017.898438,2269.015869,699.2346191,0,0,null,981,"2M+Na",null,null,3990]
[157.9508951102592,1341.254387,5391.232422,4684.951172,4754.445801,4759.515625,6415.885742,3954.835449,5321.333984,5727.113281,5167.650391,0,5512.961426,5854.774902,0,0,0,0,5073.066895,5778.055176,5977.522461,6584.094238,5873.632813,null,982,"bp",null,1,3991]
[208.1827530451028,311.945997,4061.429199,3137.366455,3914.625488,5425.943848,2838.97583,3574.358154,6552.318359,4390.813965,3482.384766,4246.119141,3762.742432,3200.846924,3093.653809,3295.520996,3314.863281,2502.320313,3468.176514,3752.38623,3729.879395,4398.399902,3461.517334,null,983,"bp",null,1,3992]
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[{"$nulls":3},"ppm:",2,null,null,"Sample","3rd set:","2c",3,6,{"$nulls":4},"0cIV608",null,837856214.2399648,15883.73047,73742.32813,3292.60376,99969.82813,272604.0313,58378.65625,109372.375,{"$nulls":5},"Formula",null,null,"http://www.chemspider.com/Search.aspx?q="]
[{"$nulls":3},"peak width (min):",10,"seconds",null,"Treatment","4th set:","5c",3,9,null,"ID-dependent rejection",null,null,"1cIV580",null,922300121.8316333,18475.78906,96261.72656,3565.09668,84221.21875,231200.4219,51880.03516,90941.78125,{"$nulls":5},"Metabolite",null,null,"http://en.wikipedia.org/wiki/"]
[{"$nulls":3},"peak width (max):",100,"seconds",null,"Blank","5th set:","blank",3,12,null,"Xenobiotics",4.5,null,"1cIV596",null,949780520.4919715,19544.36914,72652.50781,2451.244629,85419.52344,74663.58594,49244.10938,82933.36719,{"$nulls":5},"sRT"]
[{"$nulls":3},"S/N threshold:",5,null,null,"QC","6th set:","QC",6,15,null,"RT outside window",3,null,"1cIV610",null,820229654.5130119,15261.92676,76015.23438,3593.072998,97297.50781,246724.9844,55534.46875,99192.30469,{"$nulls":5},"cRT"]
[{"$nulls":3},"Prefilter (# points):",3,{"$nulls":3},"7th set:",{"$nulls":7},"2cIV582",null,959522291.7717855,18815.03711,69928.85156,4405.364258,104808.1563,253164.4688,60141.70313,86766.58594,{"$nulls":5},"TrypDB","Chemspider",-3,"http://www.chemspider.com/Search.aspx?q="]
[{"$nulls":3},"Prefilter (intensity):",1000,{"$nulls":3},"8th set:",{"$nulls":4},"Peak-dependent rejection",null,null,"2cIV598",null,938617518.6882552,19013.86719,73832.92969,3644.955566,99909.92969,246528.2188,58650.55469,86598.51563,{"$nulls":5},"Map","KEGGpath",3,"http://www.genome.jp/dbget-bin/show_pathway?"]
[{"$nulls":3},"Mzdiff:",0.001,{"$nulls":3},"9th set:",{"$nulls":4},"Below intensity filter",0.5,null,"2cIV612",null,862976155.2745508,16727.97461,77159.17969,3439.056885,86692.77344,244867.7188,54130.23828,87495.375,{"$nulls":5},"DB","KEGGid#",3,"http://www.genome.jp/dbget-bin/www_bget?"]
[{"$nulls":8},"10th set:",{"$nulls":4},"RSD filter",0.4,null,"5cIV584",null,907032822.3451915,17401.67773,98503.875,3894.991943,96830.44531,218849.1719,54424.21875,89263.07031,{"$nulls":5},"Pathway",null,1,"http://www.genome.jp/dbget-bin/show_pathway?"]
[{"$nulls":3},"mzMatch",{"$nulls":4},"11th set:",{"$nulls":4},"Shoulder/duplicate peak",0.2,null,"5cIV600",null,871440952.9982964,16532.09375,66767.24219,3823.691895,91873.04688,223856.2813,55178.07422,85845.58594,{"$nulls":5},"KEGGpath",null,null,"http://www.genome.jp/dbget-bin/show_pathway?"]
[{"$nulls":3},"Mzmatch grouping RT window:",0.5,"min",null,null,"12th set:",{"$nulls":4},"common adducts/fragments/isotopes",0.1,null,"5cIV614",null,988067915.5616426,20101.36133,91253.70313,3288.339355,83027.05469,209728.1094,59655.44531,83416.20313,{"$nulls":5},"KEGGid#",null,null,"http://www.genome.jp/dbget-bin/www_bget?"]
[{"$nulls":3},"Mzmatch grouping m/z ppm:",5,"ppm",null,null,"13th set:",{"$nulls":4},"not more than blank control",0,null,"cmwIV591",null,389141106.85199165,0,111782.0781,6499.304688,163245.2656,215548.7344,49349.14063,16640.45703,{"$nulls":5},"Lmid#",null,null,"http://www.lipidmaps.org/data/LMSDRecord.php?&LMID="]
[{"$nulls":3},"Relative Std Dev (RSD) filter:",1,"STRICT",null,null,"14th set:",{"$nulls":7},"cmwIV607",null,392928015.803066,0,107332.1719,7595.925293,132912.8594,227619.6875,47773.39453,44221.00781,{"$nulls":5},"HMDBID#",null,null,"http://www.hmdb.ca/metabolites/"]
[{"$nulls":3},"Noise filter (codadw):",0.8,{"$nulls":3},"15th set:",{"$nulls":4},"Confidence modifiers","add",null,"cmwIV621",null,375154242.5802004,0,94906.71875,6940.086426,123520.8984,243900.7344,51504.88672,62077.55859,{"$nulls":5},"MetacycID#",null,null,"http://biocyc.org/META/NEW-IMAGE?type=COMPOUND&object="]
[{"$nulls":3},"Intensity filter (LOQ):",{"v":3000,"d":"3,000"},{"$nulls":3},"16th set:",{"$nulls":4},"Preferred DB",1,null,"QCNECT1",null,858751156.4752082,15959.81348,95378.21094,3023.623535,190652.0625,240577.3594,62340.59375,105026.4531,{"$nulls":5},"CAS#",null,null,"http://www.ncbi.nlm.nih.gov/sites/entrez?db=pccompound&term="]
[{"$nulls":3},"Minimum detections #",3,{"$nulls":3},"17th set:",{"$nulls":4},"Related peak (mzMatch)",-2,null,"QCNECT2",null,858741511.4165372,16315.30859,85469.79688,4660.451172,222220.4063,243041.0313,67967.3125,104098.8594,{"$nulls":5},"CHEBI#",null,null,"http://www.ebi.ac.uk/chebi/searchId.do?chebiId="]
[{"$nulls":3},"RT window for related peaks:",0.1,"min",null,null,"18th set:",{"$nulls":7},"QCNECT3",null,843817323.7354835,15552.91309,81114.86719,4795.519043,313864.625,257162.0781,66475.73438,124944.75,{"$nulls":5},"METLIN#",null,null,"http://137.131.20.83/metabo_info.php?molid="]
[{"$nulls":8},"19th set:",{"$nulls":7},"QCNECT4",null,862089610.457495,15184.71582,92570.50781,3965.148926,338248.7188,268795.5625,76663.96094,117576.3828,{"$nulls":5},"InchiKEY",null,null,"http://www.ncbi.nlm.nih.gov/sites/entrez?db=pccompound&term="]
[{"$nulls":3},"IDEOM",{"$nulls":4},"20th set:",{"$nulls":7},"QCNECT5",null,818823395.2154231,14143.63086,91905.42969,6269.180664,297574.0625,301772.625,73752.24219,128721.1016,{"$nulls":5},"SMILES",null,-16,"http://www.chemspider.com/Search.aspx?q="]
[{"$nulls":3},"RT for id of authentic standards:",5,"%",null,null,"21st set:",{"$nulls":4},"Filtering:",null,null,"QCNECT6",null,791442791.9747695,13267.25391,101113.8672,4343.719238,223583.5781,287993.1563,71981.03125,108739.3281,{"$nulls":5},"Chemspider",null,-17,"http://www.chemspider.com/Search.aspx?q="]
[{"$nulls":3},"RT for id for calculated RT:",{"v":36.47793050525407,"d":"36"},"%",null,null,"22nd set:",{"$nulls":4},"confidence cutoff (adjust in macro)",5,{"$nulls":16},"PubChem",null,-18,"http://www.ncbi.nlm.nih.gov/sites/entrez?db=pccompound&term="]
[{"$nulls":3},"PPM for mass identification:",3,"ppm",null,null,"23rd set:",{"$nulls":22},"Google",null,-19,"http://www.google.com/search?q="]
[{"$nulls":3},"Ignore related peaks before RT:",0,"min",null,null,"24th set:",{"$nulls":22},"Wikipedia",null,-20,"http://en.wikipedia.org/wiki/"]
[{"$nulls":3},"RT window for complex adducts:",0.3,"min",null,null,"25th set:",{"$nulls":22},"BioCyc",null,-21,"http://biocyc.org/substring-search?object="]
[{"$nulls":3},"RT window for Duplicatepeaks:",0.5,"min",null,null,"26th set:",{"$nulls":22},"KEGG",null,-22,"http://www.genome.jp/dbget-bin/www_bfind_sub?dbkey=compound&keywords="]
[{"$nulls":3},"RT window for Shoulderpeaks:",1,"min",null,null,"27th set:",{"$nulls":22},"ColumnG","Chemspider",null,"http://www.chemspider.com/Search.aspx?q="]
[{"$nulls":3},"Intensity ratio for Shoulderpeaks:",5,"to 1",null,null,"28th set:",{"$nulls":22},"Pathos Server:",null,null,"http://motif.gla.ac.uk/Pathos/index.html "]
[{"$nulls":3},"Minimum detectable intensity:",{"v":1000,"d":"1,000"},"(for ratio calc)",null,null,"29th set:",{"$nulls":22},"MetexploreServer:",null,null,"http://metexplore.toulouse.inra.fr/metexploreJoomla/metexplore/mapCompoundsById.php"]
[{"$nulls":3},"Statistical P value (t-test):",0.05,{"$nulls":3},"30th set:",{"$nulls":22},"Metaboanalyst:",null,null,"http://www.metaboanalyst.ca/MetaboAnalyst/faces/UploadView.jsp"]
[{"$nulls":3},"Preferred DB:","TrypDB","tbr",null,null,"samplesum",21]
[{"$nulls":8},"groupcount",6]
[{"$nulls":3},"Search Adducts:",{"$nulls":4},"realgroups",4]
[{"$nulls":3},"Double-charge","-","-"]
[{"$nulls":3},"-","-","-"]
[{"$nulls":3},"User-defined adduct mass:"]
[]
[{"$nulls":3},"Program Locations:",{"$nulls":5},1.1916426715299155e-13,-2.085551508939656e-10,1.0816593692447152e-07,-1.1368651112791098e-05,-0.004401105463864053,0.6047505625176308]
[{"$nulls":3},"R:","C:\\R\\R-2.13.1\\bin\\i386\\Rgui.exe",{"$nulls":4},1.0186548162662931e-13,2.431572273433272e-10,2.1417604761290696e-07,8.5302640217557e-05,0.015089254450173669,0.9483607861718136]
[{"$nulls":3},"Xcalibur:","C:\\Xcalibur\\system\\programs\\QualBrowser.exe",{"$nulls":4},0.2219208664706497,0.7403388860240585,{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
[{"$nulls":3},"Converter:","C:\\Pwiz\\msconvert.exe",{"$nulls":4},13.291080472269444,233,{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
[{"$nulls":3},"Computer speed:","fast",{"$nulls":4},36.42431675954401,127.70768821512715,{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
[{"$nulls":3},"RAM available:",5000,"Mb"]
[]
[]
[]
[]
[]
[]
[null,"Quick Links",null,"HELP for this Template/Macro:  (full documentation  at http://mzmatch.sourceforge.net/ideom.html)"]
[{"$nulls":3},"General Instructions"]
[null,"R download",null,"1. Download & Install R and Msconvert (proteowizard) first. Links are below/left. (ensure these programs are in folders that don't contain spaces in their name (e.g. avoid 'Program Files') "]
[null,"msconvert download",null,"2. Enable Macro's in Excel (click the bar at the top of the screen, or go into 'Excel Options'>'Trust Centre'>'Trust Centre Settings'>'Macro Settings')"]
[{"$nulls":3},"3. Install R packages (click the button to the left)"]
[{"$nulls":3},"4. To process data: follow processing steps a-d (by clicking the macro buttons above) to produce the mzMatch peakml and txt files, then follow steps 1-9 to complete Ideom processing. Further analysis can be done on the 'Identification', 'Comparison' and 'allBasePeaks' sheets."]
[null,"processing steps",null,"5. Ideom doesn't create new files for each Ideom macro. Good idea to  \"Save As\" before running each macro. (Excel Binary format is the most efficient format)"]
[]
[]
[{"$nulls":3},"mzMatch.R help"]
[null,"www.r-project.org/",null,"1. Ensure that you have R statistical software installed (http://www.r-project.org/)"]
[{"$nulls":3},"2. The location of Rgui.exe on your computer needs to be assigned, and is stored in cell E41 (if no location is entered you will be prompted to select the Rgui.exe file)"]
[{"$nulls":3},"3. The following packages need to be installed in R: xcms, rJava, XML, mzmatch.R, caTools, bitops, rCDK"]
[null,"mzmatch help",null,"4. Further help and documentation for mzMatch.R available at (http://sourceforge.net/projects/mzmatch/)"]
[null,"XCMS help",null,"5. Further help and documentation for XCMS available at (http://metlin.scripps.edu/xcms/)"]
[{"$nulls":3},"6. Some xcms and mzmatch.r functions are very slow and memory intensive. An option exists to save scripts to run these processes on an external (Linux) machine. "]
[]
[{"$nulls":3},"IDEOM DOCUMENTATION"]
[{"$nulls":3},"a) Manually sort files into folders according to study group"]
[{"$nulls":3},"Please use Windows Explorer ('My Computer') to create folders for each group of replicates in your study (eg. WT, RES, KO, BLANK, QC, etc), and move relevant raw files into these folders"]
[{"$nulls":3},"** If using ReAdW to convert, you will need to sort out the mzXML files again after step B in order to keep positive and negative mode files separate"]
[{"$nulls":3},"** You may skip this step and process all files without grouping, but if you want mzmatch to group and/or run RSDfilter you will need to put the peakml files into these folders before running step (d)"]
[{"$nulls":3},"** Avoid spaces in folders and filenames... R will make a mess of them - good idea to re-name any folders that have spaces in the name"]
[]
[{"$nulls":3},"b) Convert RAW to mzXML files and split polarity"]
[{"$nulls":3},"This uses msconvert or ReAdW (through R) to convert thermo .raw files to the .mzXML format - msconvert is preferred"]
[null,"ReAdW download",null,"The location of either msconvert.exe or ReAdW.exe on your computer needs to be assigned, and is stored in cell E43"]
[null,"zlib1.dll download",null,"**msconvert.exe needs to be in the same folder as the Pwiz dll files (keep all Pwiz files together). ReAdW requires zlib1.dll to be on your windows directory to work correctly"]
[{"$nulls":3},"The split polarity option for ReAdW uses the mzMatch split function to separate Exactive files that contain both positive and negative polarity. See mzmatch help for further information"]
[{"$nulls":3},"TIC CHECKER: This additional script in R is not essential, but lets you check signal reproducibility of the mzXML files. (Provided by Gavin Blackburn)"]
[]
[{"$nulls":3},"c) Run XCMS to pick peaks and convert to peakML files"]
[{"$nulls":3},"This uses the Centwave function in xcms (through R) to pick peaks, then converts each individual file to peakml format"]
[{"$nulls":3},"Settings for the centwave function can be changed in cells E4-E11 if required - for documentation see xcms help"]
[{"$nulls":3},"Ensure that you set the polarity (cell E2) before running this function"]
[{"$nulls":3},"To process negative files that were converted with ReAdW you need to use the 'mzData alternate' method (cell E4), which first converts mzXML to mzData format before processing. This method is much more memory intensive and if you have more than 20 files you may need to process it in parts, or transfer to a linux server for processing."]
[]
[{"$nulls":3},"d) Run MZmatch to combine data and annotate related peaks"]
[{"$nulls":3},"This uses mzMatch to group individual peakml files, run RSD filter (if requested), noise (Codadw) filter, intensity filter, minimumdetections filter, Gapfiller and annotate related peaks. Common contaminants are also annotated using the mzmatch contaminants database."]
[{"$nulls":3},"Settings can be changed in cells E14-E20, and E25 if required, additional settings can be altered by saving the script and running it externally - for documentation see mzmatch help"]
[{"$nulls":3},"You might need to change RSD filter (E16) if you have messy data, or Minimum Detections # (E19) if you have less than 3 replicates. "]
[{"$nulls":3},"**Gapfiller requires mzXML files to be in the same location as when they were converted to peakml files (step c), therefore it is a good idea to run steps (c) and (d) together (on the same machine) by using the 'COMBINED' button"]
[{"$nulls":3},"**Gapfiller is very memory intensive. If the process crashes at this step try closing the R session, and continuing the script manually from the gapfiller stage. If this doesn't work then tighten the filters (RSD, mindetections) to make smaller peakml files. OR run it on a machine with more RAM. "]
[]
[{"$nulls":3},"1. Import MZmatch data and enter grouping info "]
[{"$nulls":3},"Use this function to import data from the mzMatchoutput.txt file produced by mzMatch. If you have already entered data manually, or by the 'import example data' or 'import Mzmine data' buttons, you may press cancel at the import file screen to skip this step."]
[{"$nulls":3},"The second part of this function asks the user to enter grouping information. 'autofill' can be used if the prefix of the sample names refers to the grouping, otherwise manually select groups using the 'add' buttons. "]
[{"$nulls":3},"Set-Type needs to be selected for each group using the drop-down lists: always set one group as 'Treatment' and another as 'Control' to allow comparisons"]
[null,"Group Information",null,"If you have more than 10 groups please manually enter remaining information into columns H-L on the settings page (Column position is the position of the first column in that group relative to column C - i.e. The sum of all previous samples)"]
[null,"Internal Standards",null,"The third part of this function plots average sample intensities to allow a quick check of whether the data is consistent. Internal (external) standards will also be plotted if you have entered them in U2-AD2 of the settings sheet"]
[null,"Normalisation data",null,"The fourth part gives the option of normalising the data either by TIC, median, or user-defined values (column R on settings sheet). Normalisation is not routinely recommended for LCMS data."]
[{"$nulls":3},"** mzMatch output data needs to have replicates in adjacent columns. Please adjust this (by changing column order in the txt file) prior to import. This should automatically happen if your samples are labelled cleverly, and/or you used the mzMatch grouping function"]
[]
[{"$nulls":3},"2. Update DB with Retention Times"]
[{"$nulls":3},"This function enters standard retention times into the database (DB sheet), and (optional) enters predicted retention times for other metabolites."]
[null,"Targeted sheet",null,"A list of retention times from authentic standards is required (create this list either using the Targeted Sheet, or externally using Toxid, Xcalibur or similar)"]
[{"$nulls":3},"The list of standard RTs may be either imported from any excel readable file, or entered directly into columns A and B on the 'RTcalculator' sheet"]
[{"$nulls":3},"When importing .csv files of retention times: \"_\" in metabolite names will be replaced with \",\""]
[{"$nulls":3}," All authentic standards (column A) must have names that exactly match those in the DB sheet."]
[{"$nulls":3},"RT calculator uses phys-chem properties in the DB sheet to predict retention times based on a multiple linear regression model with the authentic standards."]
[null,"Rtcalculator Sheet",null,"Rtcalculator sheet: The column dead volume (mins) can be entered in cell O9. Other data in columns N-U sheet show the accuracy of the current RT prediction model. "]
[{"$nulls":3},"Rtcalculator sheet: The mass range for application of the prediction model is defined in cells O10 and Q10. The model is accurate for the Formic Acid:ZIC-HILIC method from MW 70-400"]
[{"$nulls":3},"Rtcalculator sheet: Columns W:X allow standard retention times to be uploaded to the database without being included in the prediction model. (eg. For large metabolites outside the validated mass range)"]
[{"$nulls":3},"Rtcalculator sheet: Columns Z:AI allow predicted retention times to be uploaded to the database based on class properties, according to specific annotations in the DB sheet"]
[{"$nulls":3},"Rtcalculator sheet: Headers E1:J1 can be adjusted to other phys-chem properties (from drop-down menus) if you wish to attempt to apply RT prediction to different chromatography"]
[{"$nulls":3},"If you don't run this function then Metabolite Identification will only be based on exact mass (not retention time) - hence you will get a lot more false-identifications"]
[]
[{"$nulls":3},"3. Run Identification Macro  "]
[null,"Ideom Settings",null,"Before running this macro check all settings in cells E16:E33.     Note: Settings for RSDfilter, intensity filter, minimum detections and related peaks window (under mzMatch settings, cells E16:E20) are also used in Ideom functions "]
[{"$nulls":3},"RT and mass windows (E23:E25) may need to be changed depending on the quality of your data"]
[{"$nulls":3},"Preferred DB (E33) should be chosen from the dropdown list. 'Central' refers to central pathways in KEGG (Cofactors and vitamins, amino acid, nucleotide, carbohydrate, lipid and energy metabolism)"]
[{"$nulls":3},"User-defined 'preferred database' annotations may be appended to the end of the DB sheet (column BH)"]
[null,"Search adducts settings",null,"Additional adducts can be searched by selecting them in cells D36:F38. (mzMatch has already corrected the data for 1 proton)"]
[{"$nulls":3},"This Macro runs most of the Ideom functions to clean up your data and identify peaks, most data is recorded in the 'allpeaks' sheet. Functions applied to each peak include: "]
[{"$nulls":3},"*SIG: If a peak is present for every sample in a group and each peak is greater than every peak in the blanks, then the metabolite detection is considered significant and that group name is appended to the 'sig' column (L)"]
[{"$nulls":3},"*SIG: Peaks that are not significant in any group are assigned the lowest confidence (0)"]
["Common Related Peaks table",null,null,"*COMMON related peaks: peaks within the 'related peaks' RT window that are related to a larger peak by a mass difference (and relative intensity) in the Common Related Peaks table (Fragments sheet, columns H:M). mzMatch annotations are also checked for common related peaks."]
[{"$nulls":3},"*COMMON related peaks: These are annotated in the 'addfrag' column (P) with names starting with \"x\", and given low confidence (0.1)"]
[{"$nulls":3},"*DUPLICATES: Duplicate masses (within ppm error in settings E25) are determined by the duplicate or shoulder peak conditions in the settings (E28:E30), or if the intensity is less than 1% of the biggest peak with that mass or if the peaks intensities correlate (r>0.95) with a more intense metabolite with that same formula"]
[{"$nulls":3},"*RSD filter: If any group has RSD (relative standard deviation) larger than this setting, the metabolite is considered unreliable and given low confidence (0.4) . NB: If you have one unreliable sample group consider 'exclude' for this process to avoid losing all metabolites. Groups with mean intensity below the LOQ are excluded from this test (as they often have higher RSD). "]
[{"$nulls":3},"*RSD filter: The maximum RSD is entered in column T, and the RSD for the QCs is entered in column S. If no QC's are assigned then the RSD for the 'Treatment' group is entered in column S. "]
[{"$nulls":3},"*INTENSITY filter: The maximum intensity for all included samples is entered in column U. If this is less than the Intensity filter (LOQ) then a low confidence is given (0.5)"]
[{"$nulls":3},"*FORMULA ASSIGNMENT: based on the closest match to the database (within mass window) - if 2 matches within specified mass window the mass error for the furthest formula is noted in 'altppm' column"]
[{"$nulls":3},"*OTHER ADDUCTS: All Basepeaks (see mzmatch) are checked for other 'search adducts' - If formula has already been assigned, the mass error for the adduct is noted in 'altppm' column"]
[{"$nulls":3},"*METABOLITE IDENTIFICATION: for all formulae based on (a) standard retention time (if present) (b) predicted retention time (if present)"]
[{"$nulls":3},"*ISOMERS: If metabolite assignment remains ambigous, the first matching metabolite in the DB is assigned. NOTE: DB has been sorted to give preference to your 'preferred DB', then to 'central' metabolites, then to metabolites present in more source databases, then to lowest metabolite ID number in source databases"]
["Fragments and Related Peaks tables",null,null,"*FRAGMENTS: Known fragments of specific metabolites are removed (according to the table in \"Fragments\" sheet columns Q:U)"]
[{"$nulls":3},"*OTHER RELATED PEAKS: Related peaks determined by mzMatch are annotated in the 'addfrag' column (P) according to possible mass differences in the \"Fragments\" sheet (columns A:C)"]
["Confidence assignment table",null,null,"*CONFIDENCE: Based on retention time error, or annotation as 'Xenobiotic' in 'Map' column of DB sheet. Confidence is modified by whether the metabolite is in the 'preferred' database, and mzMatch annotation as either 'base' or 'related' peak. "]
[{"$nulls":3},"*FILTERING: All metabolites with confidence 5 or greater are copied to the 'identification' sheet, those below 5 are copied to the 'rejected' sheet"]
[{"$nulls":3},"*DUPLICATES: If duplicates remain with the same Identification, the identity of the smaller peak is changed to the next most likely metabolite that satisfies the retention-time window"]
[{"$nulls":3},"*ADDITIONAL CALCULATIONS: detailed information is entered into columns A:AA for each metabolite. Described below."]
[]
[{"$nulls":3},"4. Manually move any false rejections from 'Rejected' list to 'Identification' list (optional)"]
[{"$nulls":3},"Only required for a thorough analysis: Metabolites that may have been wrongly rejected should appear near the top of the 'rejected' sheet. If you believe a rejected metabolite is real, click the 'Confidence' column to see if that metabolite is already in your identification sheet."]
[{"$nulls":3},"Wrongly rejected metabolites can be moved to the 'Identification' sheet by using the 'Retrieve Row' function"]
[]
[{"$nulls":3},"5. Recalibrate mass (ppm)"]
[{"$nulls":3},"This macro can started from either this settings sheet, or from the button in the 'identification' sheet"]
[{"$nulls":3},"It will plot the relationship between mass and mass accuracy (ppm error) for all 'identified' metabolites, with standards in red, and fit a 5th order polynomial function. (this should allow for the calibration errors observed on Thermo Orbitrap)"]
[{"$nulls":3},"If the polynomial function appears to fit your data, agree to re-calibrate masses. If the curve is not a good fit, but you see a trend, consider manual re-calibration efforts."]
[{"$nulls":3},"After calibration, check the new plot of mass errors, and set a new ppm window to remove outliers (false-identifications). In some cases it is worth checking the rejected peaks (bottom of 'rejected' list) for alternative identifications by clicking the 'altppm' column"]
[]
[{"$nulls":3},"6. Manually check related peaks and isomers (optional)"]
[{"$nulls":3},"For thorough analysis, check all the information supplied for each peak in the 'identification' sheet."]
[{"$nulls":3},"Click the 'colour macro' to make viewing of data easier"]
[null,"Hyperlinks Table",null,"Click the 'Hyperlinks' macro to allow links to metabolite websites. Click again to turn off hyperlinks if it slows your computer too much. Hyperlink websites can be edited in the hyperlinks table in columns AF:AI on the settings sheet"]
[{"$nulls":3},"Isomers: Sort by the Formula column and remove duplicates that are due to bad chromatography. (click in the RT column for quicklink to Xcalibur)"]
[{"$nulls":3},"Related Peaks: 'Sort By Relation ID' and look in columns M:P for ESI artefacts that were not filtered by the common adducts search (e.g. Metabolite-specific fragments). Click in the BP column to see all co-eluting peaks."]
[{"$nulls":3},"Also look at 'C isotope error' (column Q) to see if the main isotope doesn't match the formula, Related Peaks (column R) to see if all the fragments and isotopes are possible, and 'adduct' (column Y) to check whether other adducts (2+ or Na) are likely. (the 'charge' column at the end may help this, but is not absolute)"]
[{"$nulls":3},"*Use the 'Remove row' button to easily transfer metabolites from the 'identification' sheet to the 'rejected' sheet"]
[{"$nulls":3},"*To speed up viewing data you may set Excel's calculation to 'manual' (Formulas >> Calculation Options) - but be aware that you need to manually calculate if you make any changes. Some macros will automatically return calculation to 'Automatic' (Formulas >> Calculation Options)"]
[{"$nulls":3},"*You may wish to skip this step initially, and return later to double-check specific metabolites of interest"]
[]
[{"$nulls":3},"7. Combine Pos and Neg modes (optional)"]
[{"$nulls":3},"If you have data from the Exactive in switching polarity mode, each polarity must be processed separately up to this point."]
[{"$nulls":3},"If a metabolite gives peaks in both polarities (same formula and RT within 'duplicatepeaks' window setting), the one with the highest maximum intensity is chosen. "]
[]
[{"$nulls":3},"8. Compare all sets"]
[{"$nulls":3},"This macro takes the data from the 'identification' sheet, and summarises it in the 'Comparison' sheet"]
[{"$nulls":3},"It also makes the metabolite names in the 'identification' sheet dependant on the name in the 'comparison' sheet. So if you select a different name for a peak in the 'comparison' sheet, it will be reflected in the 'identification' sheet (but not vise-versa). "]
[{"$nulls":3},"Relative Intensities are expressed relative to the 'control' group"]
[{"$nulls":3},"P values are for unpaired t-test against 'control' group. Mean peak intensities, standard deviations, Relative Standards Deviations (RSD) and Fisher ratios are also given "]
[{"$nulls":3},"The correlation column gives a rank order that can enable sorting by intensity correlation relative to all other metabolites"]
[{"$nulls":3},"Correlation Sort allows you to sort the list by intensity correlation to a specified metabolite"]
[{"$nulls":3},"Columns G and H can be changed to any variable in the DB sheet"]
[{"$nulls":3},"Column I can be changed to any variable in the 'Identification' or 'alldata' sheet"]
[{"$nulls":3},"Double-Clicking in column E (name) gives an intensity plot (with standard deviations) for that metabolite"]
[{"$nulls":3},"Double-Clicking in column D (Isomers) gives information about the isomers in the database"]
[{"$nulls":3},"Double-Clicking in column F (confidence) gives information from the 'identification' sheet"]
[{"$nulls":3},"Double-Clicking in column I allows you to plot individual sample intensities"]
[{"$nulls":3},"*To speed up viewing data you may set Excel's calculation to 'manual' (Formulas >> Calculation Options) - but be aware that you need to manually calculate if you make any changes. Some macros will automatically return calculation to 'Automatic' (Formulas >> Calculation Options)"]
[]
[{"$nulls":3},"9. Assign BasePeaks"]
[{"$nulls":3},"This macro looks at your current 'Identification' and 'Rejected' sheets to update the information in the 'allBasePeaks' sheet to reflect any changes since the initial identification step, and annotates any 'related peaks' if the 'basepeak' itself could not be identified."]
[{"$nulls":3},"You may wish to use the allBasePeaks sheet for untargeted statistical analysis. "]
[]
[]
[{"$nulls":3},"OTHER TOOLS"]
[{"$nulls":3},"Trim File Size: Deletes all non-essential data and removes non-essential formulas. Only use this if you are having trouble emailing your results to a collaborator"]
[{"$nulls":3},"Annotate DB: This allows you to easily add annotations to the database from another excel-readable file. Metabolite matching can be based on any column in the DB, but note that matches must be exact."]
[{"$nulls":3},"Annotate DB: You could also use this function to compare results from different files (basically it is a lookup/matching function between two files). "]
[]
[]
[{"$nulls":3},"SET TYPES:"]
[{"$nulls":3},"Type","RSD filter","Mindetections","Groups (blankfilter)","Maxintensity","IntensityComparison","DataExports","comment"]
[{"$nulls":3},"Blank","N","N","N","N","N","N"]
[{"$nulls":3},"Control",{"$nulls":6},"Base for Intensity comparisons"]
[{"$nulls":3},"Treatment",{"$nulls":6},"Initial 2-sample intensity comparison, and QC:RSD if no QC present"]
[{"$nulls":3},"Sample"]
[{"$nulls":3},"QC",null,"N","N","N","N","N"]
[{"$nulls":3},"Standards","N","N","N","N","N","N"]
[{"$nulls":3},"Exclude","N","N","N","N","N","N","data is kept in the matrix on all sheets"]
[]
[]
[{"$nulls":3},"KNOWN BUGS:"]
[{"$nulls":3},"The Excel 'sort' function may malfunction on the identification page, use the orange 'sort' button on the appropriate page instead."]
[]
[{"$nulls":3},"NOTES:"]
[{"$nulls":3},"Isotope search macro looks within RT window for related peaks first, then if no match it looks within duplicatepeaks Rtwindow"]
[{"$nulls":3},"Isotope search result is the ratio of the isotope peak to the unlabelled peak. "]
[]
[{"$nulls":3},"Mzmine input format requires column A = m/z, column B = RT (mins), peak areas in any other set of adjacent columns (macro looks for a heading with the suffix \"peak area\")"]
[{"$nulls":3},"Other input format (eg. from MetAlign or other pre-processor) can be manually entered onto the MZmatch sheet in the following format: column A = corrected mass (i.e. m/z - 1.007276), column B = RT (secs), peak intensities in adjacent columns starting from column C, other data may be included in columns to the right."]
[]
[{"$nulls":3},"Description of columns in Identification, Rejected, Alldata and allBasepeaks sheets"]
[{"$nulls":3},"•A: Neutral exact mass (from mzMatch)"]
[{"$nulls":3},"•B: Retention Time (from mzMatch) in minutes"]
[{"$nulls":3},"•C: Formula from DB with closest match to mass (if within ppm window) (NB: Green background means there is a larger isomeric peak identified in this dataset. Yellow means >10-fold larger, orange >100-fold, Red >1000-fold)"]
[{"$nulls":3},"•D: Number of isomers in DB with this exact formula"]
[{"$nulls":3},"•E: Metabolite name: best match from DB for this mass and RT (bold type if there is a standard RT for this metabolite in the DB)"]
[{"$nulls":3},"•F: Confidence level (arbitrary out of 10) according to parameters on ‘settings’ sheet"]
[{"$nulls":3},"•G: Records whether the metabolite is in a ‘preferred database’ (from DB)"]
[{"$nulls":3},"•H: Map: the general area of metabolism for this metabolite (usually from KEGG)"]
[{"$nulls":3},"      NOTE: columns G & H can be changed by choosing a different header in cell G1 or H1"]
[{"$nulls":3},"•I:  Mass error (in ppm) from nearest match in DB"]
[{"$nulls":3},"•J: RT error relative to authentic standard (name is bold) or predicted RT as % of RT (NB: where no predicted RT exists in database the cell is coloured red)"]
[{"$nulls":3},"•K: altppm: mass error for the next closest mass in the DB (if within ppm window) - if font is red it is a double-charged match, if background is coloured it is an adduct match - see settings D36:F38 for adduct colours "]
[{"$nulls":3},"•L: Groups: records which sample groups have significant peaks detected for this metabolite (peaks > blanks,  and RSD < RSDfilter)"]
[{"$nulls":3},"•M: BP: Basepeak (if identified) for that peak (from mzMatch: largest co-eluting peak with correlated peak shape and intensity trend across samples) NB: this doesn't update when other identifications are changed to a different isomer."]
[{"$nulls":3},"•N: Mzdiff: mass difference between this peak and the basepeak "]
[{"$nulls":3},"•O: relation.ship: relationship to the basepeak (according to mzMatch)"]
[{"$nulls":3},"•P: addfrag: common adduct, isotope, fragment or neutral-loss: based on filters and formulas the 'Fragments' sheet. Possible complex adducts of larger co-eluting peaks (in duplicatepeaks window) are also annotated here. Care: a 'complex adduct' may sometimes be the parent of two larger fragment ions! "]
[{"$nulls":3},"•Q: % error of detected C13-isotope intensity from the theoretical C13-isotope intensity (note: this relies on filtered peaks, and does not go back to the raw data)"]
[{"$nulls":3},"•R: Related Peaks: A list of common related peaks (isotopes, multi-charged, adducts, fragments) that the macro has detected for this metabolite."]
[{"$nulls":3},"•S: RSD (Relative Standard Deviation) for QC samples (or for Treatment group if no QC is assigned)"]
[{"$nulls":3},"•T: Maximum RSD for all included sample groups"]
[{"$nulls":3},"•U: Maximum intensity from all included samples"]
[{"$nulls":3},"•V: Relation.id (from mzMatch)"]
[{"$nulls":3},"•W: Peak Intensity ratio for mean of ‘treatment’ group vs mean of ‘control’ group"]
[{"$nulls":3},"•X: P-value for unpaired T-test between  ‘treatments’ and ‘controls’"]
[{"$nulls":3},"•Y: Adduct of formula match to mass (ie H, Na, double-charge, etc)"]
[{"$nulls":3},"•Z: Polarity (In combined files the first-named polarity is that with the biggest peak. All sample intensities in combined file are taken from the polarity with the biggest peak for each metabolite)"]
[{"$nulls":3},"•AA: Number of detected peaks in included groups"]
[]
[{"$nulls":3},"Description of columns in Comparison sheet"]
[{"$nulls":3},"•A: Neutral exact mass (from mzMatch)"]
[{"$nulls":3},"•B: Retention Time (from mzMatch) in minutes"]
[{"$nulls":3},"•C: Formula from DB with closest match to mass (if within ppm window) (NB: Green background means there is a larger isomeric peak identified in this dataset. Yellow means >10-fold larger, orange >100-fold, Red >1000-fold)"]
[{"$nulls":3},"•D: Number of isomers in DB with this exact formula"]
[{"$nulls":3},"•E: Metabolite name: best match from DB for this mass and RT (bold type if there is a standard RT for this metabolite in the DB)"]
[{"$nulls":3},"•F: Confidence level (arbitrary out of 10) according to parameters on ‘settings’ sheet"]
[{"$nulls":3},"•G: Map: the general area of metabolism for this metabolite (usually from KEGG)"]
[{"$nulls":3},"•H: Pathway: list of biochemical pathways for this metabolite (usually from KEGG)"]
[{"$nulls":3},"•I: Groups: records which sample groups have significant peaks detected for this metabolite (peaks > blanks,  and RSD < RSDfilter)"]
[{"$nulls":3},"      NOTE: columns G,H & I can be changed by choosing a different header in cell G1, H1 or I1"]
[{"$nulls":3},"•J-#: Mean intensity of each included group relative to the 'control' group (as set when the 'Comparison' macro was run). Significant (ttest) values are in bold. "]
[{"$nulls":3},"•NEXT #: P-values for unpaired t-test between each included group and the control"]
[{"$nulls":3},"•NEXT #: Mean Intensity for each included group"]
[{"$nulls":3},"•NEXT #: Standard deviation for each included group"]
[{"$nulls":3},"•NEXT #: Relative Standard deviation for each included group"]
[{"$nulls":3},"•NEXT #: Fisher ratio for each included group, relative to the control group"]
[{"$nulls":3},"•LAST: Correlation order: Sort by this column to sort by correlation of intensity trends across the sample groups"]
[{"$nulls":3},"•ADDITIONAL: Additional columns are added every time you sort by correlation of intensity trends relative to a specific metabolite"]
[]
[]
[{"$nulls":3},"Shortcuts by double-clicking in columns of Identification sheet"]
[{"$nulls":3},"•Column A: (Mass) Plots the mass spectrum for all co-eluting peaks. Red peaks are RelatedPeaks (from mzMatch). Hover mouse over lines to get annotation information."]
[{"$nulls":3},"•Column B: (Retention Time) Quick link to look at EIC for a specific RAW file in Xcalibur, or to produce EIC(s) of this mass from a peakml file "]
[{"$nulls":3},"•Column C: (Formula) Checks all possible adducts for formulas, then gives option to copy a mass for you to paste into either Xcalibur or Chemspider search engine, or run a process in R to find possible chemical formulae. "]
[{"$nulls":3},"•Column D: (Isomers) Shows a list of Isomers in DB with this exact formula, also shows % Retention time error, databases and pathways (from DB)"]
[{"$nulls":3},"•Column E: (name) Single-Click gives a dropdown list enables you to select any isomer from the DB with the selected formula (data in columns F:J will change depending on this selection)"]
[{"$nulls":3},"•Column E: (name) Plots a graph of intensities for each sample"]
[null,"ColumnG Hyperlink",null,"•Column G: (PreferredDB) - if Hyperlinks activated - searches chemspider for the metabolite name (search engine can be changed in the hyperlinks table, eg Pubchem or Google)"]
[null,"Hyperlinks Table",null,"•Column H: (DB) - if Hyperlinks activated - searches KEGG for the KEGG ID# (search engine can be changed in the hyperlinks table, eg Metacyc or Lipidmaps)"]
[{"$nulls":3},"•Column J: (RT%err) Shows a list of Isomers in DB with this exact formula, also shows % Retention time error, databases and pathways (same as Column D)"]
[{"$nulls":3},"•Column K: (altPPM) Shows information about metabolites with the alternate formula that gives this ppm error"]
[{"$nulls":3},"•Column W: (TvsCTRL) Plots a graph of intensities for each sample on a log scale"]
[]
[{"$nulls":3},"Shortcuts by clicking in columns of Rejected sheet"]
[{"$nulls":3},"Most columns are the same as Identification Sheet (see above)"]
[{"$nulls":3},"•Column F: (Confidence) Looks to see if this metabolite has been detected in the 'Identification' Sheet. If present the retention time of each peak is shown. "]
[]
[{"$nulls":3},"Shortcuts by clicking in columns of allBasepeaks sheet"]
[{"$nulls":3},"Most columns are the same as Identification Sheet (see above)"]
[]
[{"$nulls":3},"Shortcuts by clicking in columns of Comparison sheet"]
[{"$nulls":3},"•Columns A to E: (Retention Time & Isomers) same as Identification Sheet (see above)"]
[{"$nulls":3},"•Column F: (Confidence) Gives all the information about this metabolite from the 'Identification' sheet."]
[null,"ColumnG Hyperlink",null,"•Column G: (Map) - if Hyperlinks activated - searches for metabolite in chemspider (search engine can be changed in the hyperlinks table, eg Pubchem or Google)"]
[null,"Hyperlinks Table",null,"•Column H: (Pathway) - if Hyperlinks activated - searches for metabolite in online databases according to the column heading (as specified in the hyperlinks table)"]
[{"$nulls":3},"•Column I: (Groups) Gives a plot of individual sample intensities.  "]
[]
[{"$nulls":3},"FAQ"]
[{"$nulls":3},"POLARITY"]
[{"$nulls":3},"The polarity is automatically corrected by mzMatch.R during the peak picking process, and all masses that appear in the Template are corrected neutral masses. The polarity setting is  useful for combining positive and negative mode data, and for the quicklink to Xcalibur qualbrowser EICs. (i.e. whether to add or subtract a proton to get from neutral mass back to m/z). "]
[]
[{"$nulls":3},"Note: Due to the automatic polarity correction by mzMatch, the masses of cations in the database have been corrected by one proton. (eg. The mass of choline in the DB is 103, rather than actual mass of 104). "]
[]
[]
[{"$nulls":3},"Why is it SLOW, can it run FASTER?"]
[{"$nulls":3},"R:"]
[{"$nulls":3},"The peak-picking process in XCMS is quite slow, this can be left to run overnight if you have many samples. The speed of mzmatch.R functions and Excel macros will depend on the number of samples, number of detected peaks, and your computer speed.  Speed can be improved by applying tighter filters earlier in the process (eg. Peak picking parameters, RSD filter, detections filter and Intensity filter), however this may cause loss of some peaks of interest. "]
[]
[]
[{"$nulls":3},"Excel:"]
[{"$nulls":3},"Visualisation of results in Excel can be slow if there are many active formulas. Try turning automatic calculation off (in Excel >> Formulas >> Calculation Options >> Manual), or de-activating Hyperlinks by hitting the orange button on 'Identification' and 'Comparison' sheets. Alternatively you could remove formulas from the 'Rejected' sheet by selecting all cells and using Copy, Paste Values.  "]
[]
[]
[{"$nulls":3},"Running the ‘Trim file size’ macro will remove much extra information, primarily from 'alldata' and 'DB'. The purpose is to reduce filesize for emailing, but it may help with running speed as well. "]
[]
[]
[{"$nulls":3},"R scripts don't run on my computer"]
[{"$nulls":3},"1. You need to agree to the popup box to allow Excel to load R on your computer. "]
[null,"Computer speed setting",null,"2. If R is too slow to load the script can occasionally be pasted before it has initialised. Usually this only happens the first time you load R (try repeating the step). Otherwise, change the setting in cell E44 so that the macro knows to wait longer for your computer to load R. "]
[]
[]
[{"$nulls":3},"TROUBLESHOOTING"]
[null,"mzMatch Forum",null,"All questions regarding XCMS and mzMatch.R should be directed to the appropriate online forums:"]
[null,"XCMS Forum"]
[]
[{"$nulls":3},"If any functions are not performing correctly, save your work and try re-starting Excel (or Windows). "]
[]
[{"$nulls":3},"If you have read all this documentation and are still having difficulties, please contact:"]
[{"$nulls":3},"Darren Creek"]
[{"$nulls":3},"darren.creek@glasgow.ac.uk"]

{"sheet":"KEGGcodes","index":7,"n_rows":1623,"n_cols":1,"rows_kept":1623,"hidden":true,"flags":["formulas_cached_only"]}
["KEGG organisms"]
["map"]
["hsa"]
["dme"]
["eco"]
["sce"]
["tbr"]
["tcr"]
["lma"]
["pfa"]
["aaa"]
["aac"]
["aae"]
["aag"]
["aai"]
["aap"]
["aar"]
["aas"]
["aat"]
["aau"]
["aav"]
["aba"]
["abb"]
["abc"]
["abi"]
["abm"]
["abn"]
["abo"]
["abu"]
["aby"]
["aca"]
["acb"]
["acd"]
["ace"]
["ach"]
["aci"]
["acl"]
["acm"]
["acn"]
["aco"]
["acp"]
["acr"]
["act"]
["acu"]
["ade"]
["adg"]
["adk"]
["adn"]
["aeh"]
["aex"]
["afe"]
["afi"]
["afl"]
["afm"]
["afn"]
["afo"]
["afr"]
["afu"]
["afv"]
["afw"]
["aga"]
["ago"]
["agr"]
["aha"]
["ahe"]
["aho"]
["ajs"]
["alt"]
["alv"]
["aly"]
["ama"]
["amc"]
["amd"]
["ame"]
["amf"]
["ami"]
["aml"]
["amr"]
["amt"]
["amu"]
["amv"]
["ana"]
["ang"]
["ani"]
["ank"]
["ant"]
["aoe"]
["aor"]
["apa"]
["apb"]
["ape"]
["aph"]
["api"]
["apj"]
["apl"]
["apn"]
["apo"]
["app"]
["apr"]
["aps"]
["apt"]
["apv"]
["ara"]
["art"]
["asa"]
["asc"]
["asd"]
["asf"]
["asu"]
["ate"]
["ath"]
["atm"]
["atu"]
["aur"]
["ava"]
["ave"]
["avi"]
["avn"]
["avr"]
["axy"]
["ayw"]
["azc"]
["azl"]
["azo"]
["bab"]
["bac"]
["bad"]
["bae"]
["baf"]
["bah"]
["bai"]
["baj"]
["bal"]
["bam"]
["ban"]
["bao"]
["bap"]
["bar"]
["bas"]
["bat"]
["bau"]
["bav"]
["bay"]
["bba"]
["bbe"]
["bbi"]
["bbk"]
["bbl"]
["bbo"]
["bbp"]
["bbr"]
["bbs"]
["bbt"]
["bbu"]
["bbz"]
["bca"]
["bcb"]
["bcc"]
["bcd"]
["bce"]
["bcg"]
["bch"]
["bci"]
["bcj"]
["bck"]
["bcl"]
["bcm"]
["bcn"]
["bco"]
["bcq"]
["bcr"]
["bcs"]
["bcu"]
["bcv"]
["bcx"]
["bcy"]
["bcz"]
["bde"]
["bdu"]
["bfa"]
["bfl"]
["bfo"]
["bfr"]
["bfs"]
["bfu"]
["bga"]
["bgd"]
["bge"]
["bgf"]
["bgl"]
["bgr"]
["bha"]
["bhe"]
["bhl"]
["bhr"]
["bhy"]
["bid"]
["bja"]
["bla"]
["blb"]
["blc"]
["bld"]
["blf"]
["bli"]
["blj"]
["bll"]
["blm"]
["bln"]
["blo"]
["blt"]
["bma"]
["bmb"]
["bmc"]
["bmd"]
["bme"]
["bmf"]
["bmi"]
["bmj"]
["bml"]
["bmn"]
["bmq"]
["bmr"]
["bms"]
["bmt"]
["bmu"]
["bmv"]
["bmy"]
["bov"]
["bpa"]
["bpb"]
["bpd"]
["bpe"]
["bpf"]
["bph"]
["bpi"]
["bpl"]
["bpm"]
["bpn"]
["bpo"]
["bpp"]
["bpr"]
["bps"]
["bpt"]
["bpu"]
["bpy"]
["bqu"]
["bra"]
["bre"]
["brh"]
["brm"]
["bsa"]
["bsb"]
["bse"]
["bsn"]
["bss"]
["bsu"]
["bta"]
["btb"]
["bte"]
["bth"]
["btk"]
["btl"]
["btr"]
["bts"]
["btu"]
["buc"]
["bug"]
["buj"]
["bur"]
["bva"]
["bvi"]
["bvu"]
["bwe"]
["bxe"]
["caa"]
["cab"]
["cac"]
["cae"]
["cag"]
["cai"]
["cak"]
["cal"]
["cao"]
["car"]
["cat"]
["cau"]
["cba"]
["cbb"]
["cbc"]
["cbd"]
["cbe"]
["cbf"]
["cbg"]
["cbh"]
["cbi"]
["cbk"]
["cbl"]
["cbn"]
["cbo"]
["cbr"]
["cbs"]
["cbt"]
["cbu"]
["cby"]
["cca"]
["ccb"]
["cce"]
["cch"]
["cci"]
["ccm"]
["cco"]
["ccr"]
["ccs"]
["ccu"]
["ccv"]
["cdc"]
["cdf"]
["cdi"]
["cdl"]
["cdu"]
["cef"]
["cel"]
["cfa"]
["cfe"]
["cff"]
["cfi"]
["cfl"]
["cfu"]
["cga"]
["cgb"]
["cgl"]
["cgo"]
["cgr"]
["cgt"]
["cha"]
["chd"]
["chl"]
["cho"]
["chp"]
["chu"]
["chy"]
["cim"]
["cin"]
["cja"]
["cjd"]
["cje"]
["cjj"]
["cjk"]
["cjn"]
["cjr"]
["cju"]
["cki"]
["ckl"]
["ckn"]
["cko"]
["ckp"]
["ckr"]
["cla"]
["cle"]
["cli"]
["clj"]
["clo"]
["cls"]
["clu"]
["cly"]
["cma"]
["cme"]
["cmi"]
["cmr"]
["cms"]
["cmu"]
["cnb"]
["cnc"]
["cne"]
["cni"]
["cno"]
["cob"]
["coc"]
["cow"]
["cpa"]
["cpb"]
["cpc"]
["cpe"]
["cpf"]
["cph"]
["cpi"]
["cpj"]
["cpm"]
["cpn"]
["cpo"]
["cpr"]
["cps"]
["cpt"]
["cpu"]
["cpv"]
["cpw"]
["cpy"]
["cqu"]
["crd"]
["cre"]
["crn"]
["cro"]
["crp"]
["csa"]
["csc"]
["cse"]
["csh"]
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[8,17.00274,"HO","HO-",{"$nulls":4},"KEGG_Metacyc_HMDB","m-cresol degradation __ sulfate reduction IV (dissimilatory) __ thiocyanate degradation II __ gallate degradation III (anaerobic) __ carbon tetrachloride degradation III",null,"C01328",null,"HMDB01039","OH","14280-30-9",5594,null,"XLYOFNOQVPJJNP-UHFFFAOYSA-M"]
[9,17.02655,"H3N","NH3",null,null,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__Purine metabolism__Glutamate metabolism__Glycine, serine and threonine metabolism__Cyanoamino acid metabolism__Nitrogen metabolism","tbr00330+C00014","C00014",null,"HMDB00051","AMMONIA","7664-41-7",7434,3189,"QGZKDVFQNNGYKY-UHFFFAOYSA-N"]
[10,17.02655,"H3N","NH4+",{"$nulls":4},"KEGG_Metacyc",null,null,"C01342",null,null,"AMMONIUM","14798-03-9",7435,null,"QGZKDVFQNNGYKY-UHFFFAOYSA-O"]
[11,18.01057,"H2O","H2O",null,null,"TBR","Energy Metabolism","KEGG_Metacyc_HMDB","Oxidative phosphorylation__Photosynthesis__Carbon fixation__Riboflavin metabolism","tbr00190+C00001","C00001",null,"HMDB02111","WATER","7732-18-5",5585,3194,"XLYOFNOQVPJJNP-UHFFFAOYSA-N"]
[12,{"v":18.9984,"d":"18.99840"},"F","Fluoride",null,6,null,null,"KEGG_Metacyc_HMDB",null,null,"C00742",null,"HMDB00662","F-","7782-41-4",5113,null,"KRHYYFGTRYWZRS-UHFFFAOYSA-M"]
[13,20.00623,"HF","Hydrofluoric acid",null,6,null,null,"KEGG",null,null,"C16487",{"$nulls":3},"7664-39-3",null,null,"KRHYYFGTRYWZRS-UHFFFAOYSA-N"]
[14,21.98194,"Na","Sodium",null,null,"TBR",null,"KEGG_Metacyc_HMDB",null,null,"C01330",null,"HMDB00588","NA+","7440-23-5",9175,3192,"FKNQFGJONOIPTF-UHFFFAOYSA-N"]
[15,22.47618,"[Zr]4+","Zirconium",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB01475",{"$nulls":4},"GBNDTYKAOXLLID-UHFFFAOYSA-N"]
[16,22.97777,"Mg","Mg2+",{"$nulls":3},"Biosynthesis of Secondary Metabolites","KEGG_Metacyc_HMDB","chlorophyll a degradation __ superpathway of bacteriochlorophyll a biosynthesis __ chlorophyllide a biosynthesis I __ chlorophyllide a biosynthesis II",null,"C00305",null,"HMDB00547","MG+2",null,18420,null,"JLVVSXFLKOJNIY-UHFFFAOYSA-N"]
[17,25.97426,"Al","Al3+",null,7,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB01247","CPD-1484",null,49470,null,"REDXJYDRNCIFBQ-UHFFFAOYSA-N"]
[18,26.00307,"CN","Cyanide",null,null,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Cyanoamino acid metabolism","tbr00460+C00177","C00177",null,"HMDB02084","HCN","57-12-5",3969,null,"XFXPMWWXUTWYJX-UHFFFAOYSA-N"]
[19,26.01565,"C2H2","Acetylene",{"$nulls":3},"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Tetrachloroethene degradation","tbr00625+C01548","C01548",null,null,"ACETYLENE","74-86-2",2419,null,"HSFWRNGVRCDJHI-UHFFFAOYSA-N"]
[20,{"v":27.0109,"d":"27.01090"},"CHN","Hydrogen cyanide",null,null,"Trypanocyc_TBR",null,"KEGG_Metacyc","linamarin degradation __ amygdalin and prunasin degradation __ dhurrin degradation __ lotaustralin degradation __ ethylene biosynthesis from methionine __ L-cysteine degradation III __ thiosulfate disproportionation III (rhodanese) _cyanide detoxification",null,"C01326",null,null,"HCN","74-90-8",5786,null,"LELOWRISYMNNSU-UHFFFAOYSA-N"]
[21,27.97693,"[Si]4+","Silicon",null,7,null,null,"HMDB",null,null,"C06263",null,"HMDB02175",null,"7440-21-3",27573,null,"RWMKKWXZFRMVPB-UHFFFAOYSA-N"]
[22,27.99492,"CO","CO",null,5.5,null,"Energy Metabolism","KEGG_Metacyc_HMDB","Methane metabolism","tbr00680+C00237","C00237",null,"HMDB01361","CARBON-MONOXIDE","630-08-0",3282,null,"UGFAIRIUMAVXCW-UHFFFAOYSA-N"]
[23,28.00615,"N2","Nitrogen",null,6,"TBR","Energy Metabolism","KEGG_Metacyc_HMDB","Nitrogen metabolism","tbr00910+C00697","C00697",null,"HMDB01371","NITROGEN-MOLECULE","7727-37-9",7593,null,"IJGRMHOSHXDMSA-UHFFFAOYSA-N"]
[24,{"v":28.0313,"d":"28.03130"},"C2H4","Ethylene",null,5.5,"TBR","Amino Acid Metabolism","KEGG_Metacyc","Methionine metabolism__Tetrachloroethene degradation","tbr00270+C06547","C06547",null,null,"ETHYLENE-CMPD","74-85-1",4899,null,"VGGSQFUCUMXWEO-UHFFFAOYSA-N"]
[25,29.02655,"CH3N","imino-group",{"$nulls":4},"Metacyc",{"$nulls":5},"IMINO-GROUP",{"$nulls":3},"TWNLKGNZJNNACK-UHFFFAOYSA-N"]
[26,29.97555,"[Sn]4+","Tin",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB01960",{"$nulls":4},"SYRHIZPPCHMRIT-UHFFFAOYSA-N"]
[27,29.99799,"NO","Nitric oxide",null,null,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__Nitrogen metabolism","tbr00330+C00533","C00533",null,"HMDB03378","NITRIC-OXIDE","10102-43-9",7583,6912,"MWUXSHHQAYIFBG-UHFFFAOYSA-N"]
[28,30.01057,"CH2O","Formaldehyde",null,null,"TBR","Energy Metabolism","KEGG_Metacyc_HMDB","Methane metabolism","tbr00680+C00067","C00067",null,"HMDB01426","FORMALDEHYDE","50-00-0",5142,3198,"WSFSSNUMVMOOMR-UHFFFAOYSA-N"]
[29,30.04695,"C2H6","ethane",null,5.5,null,null,"Metacyc","ethiin degradation",{"$nulls":4},"CPD-9312",null,42266,null,"OTMSDBZUPAUEDD-UHFFFAOYSA-N"]
[30,30.97376,"P","Phosphorus",null,5.5,null,null,"HMDB",null,null,"C06262",null,"HMDB01315",null,"7723-14-0",28659,null,"XYFCBTPGUUZFHI-UHFFFAOYSA-N"]
[31,{"v":31.0422,"d":"31.04220"},"CH5N","Methylamine",{"$nulls":3},"Energy Metabolism","KEGG_Metacyc_HMDB","Methane metabolism","tbr00680+C00218","C00218",null,"HMDB00164","METHYLAMINE","74-89-5",6864,3767,"BAVYZALUXZFZLV-UHFFFAOYSA-N"]
[32,31.97207,"S","Sulfur",{"$nulls":3},"Energy Metabolism","KEGG_HMDB","Sulfur metabolism","tbr00920+C00087","C00087",null,"HMDB00598",null,"7704-34-9",9350]
[33,31.98983,"O2","Oxygen",null,null,"TBR","Energy Metabolism","KEGG_Metacyc_HMDB","Oxidative phosphorylation__Photosynthesis__Riboflavin metabolism","tbr00190+C00007","C00007",null,"HMDB01377","OXYGEN-MOLECULE","7782-44-7",7860,3195,"MYMOFIZGZYHOMD-UHFFFAOYSA-N"]
[34,31.98983,"O2","O2.-",{"$nulls":4},"KEGG_Metacyc_HMDB",null,null,"C00704",null,"HMDB02168","SUPER-OXIDE",null,7710,null,"MXDZWXWHPVATGF-UHFFFAOYSA-N"]
[35,32.02622,"CH4O","Methanol",null,null,"Trypanocyc_TBR","Energy Metabolism","KEGG_Metacyc_HMDB","Methane metabolism__Indole and ipecac alkaloid biosynthesis","tbr00680+C00132","C00132",null,"HMDB01875","METOH","67-56-1",6816,4201,"OKKJLVBELUTLKV-UHFFFAOYSA-N"]
[36,32.03745,"H4N2","Hydrazine",{"$nulls":3},"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Drug metabolism - other enzymes","tbr00983+C05361","C05361",null,"HMDB12973","HYDRAZINE","302-01-2",5777,null,"OAKJQQAXSVQMHS-UHFFFAOYSA-N"]
[37,32.47656,"[Te]4+","Tellurium",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB01854",{"$nulls":4},"LHBANKJAFPUZQV-UHFFFAOYSA-N"]
[38,33.02146,"H3NO","Hydroxylamine",null,null,"TBR","Energy Metabolism","KEGG_Metacyc_HMDB","Nitrogen metabolism","tbr00910+C00192","C00192",null,"HMDB03338","HYDROXYLAMINE","7803-49-8",5806,6894,"AVXURJPOCDRRFD-UHFFFAOYSA-N"]
[39,33.98772,"H2S","Hydrogen sulfide",null,null,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Cysteine metabolism__Sulfur metabolism","tbr00270+C00283","C00283",null,"HMDB03276","HS","7783-06-04",5787,3193,"RWSOTUBLDIXVET-UHFFFAOYSA-N"]
[40,34.00548,"H2O2","H2O2",{"$nulls":4},"KEGG_Metacyc_HMDB",null,null,"C00027",null,"HMDB03125","HYDROGEN-PEROXIDE","7722-84-1",5586,null,"MHAJPDPJQMAIIY-UHFFFAOYSA-N"]
[41,34.02188,"CH3F","Fluoromethane",null,5.5,null,null,"KEGG",null,null,"C11147",{"$nulls":3},"593-53-3",5117,null,"NBVXSUQYWXRMNV-UHFFFAOYSA-N"]
[42,34.96885,"Cl","Chloride",null,6,null,null,"KEGG_Metacyc_HMDB","tetrachloroethene degradation __ 3,5-dichlorocatechol degradation __ 1,4-dichlorobenzene degradation __ chlorosalicylate degradation __ 3,4,6-trichlorocatechol degradation __ 3,4-dichlorocatechol degradation __ carbon tetrachloride degradation II",null,"C00115",null,"HMDB00492","CL-",null,3616,null,"VEXZGXHMUGYJMC-UHFFFAOYSA-M"]
[43,35.97668,"HCl","HCl",null,6,"Trypanocyc",null,"KEGG_Metacyc_HMDB","gamma-hexachlorocyclohexane degradation __ atrazine degradation I (aerobic) __ atrazine degradation III __ superpathway of atrazine degradation __ pentachlorophenol degradation __ 1,2-dichloroethane degradation __ carbon tetrachloride degradation I",null,"C01327",null,"HMDB02306","HCL","7647-01-0",5590,null,"VEXZGXHMUGYJMC-UHFFFAOYSA-N"]
[44,{"v":36.1896,"d":"36.18960"},"[Ta]5+","Tantalum",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB04143",{"$nulls":4},"WTKKCYNZRWIVKL-UHFFFAOYSA-N"]
[45,37.95588,"K","Potassium",null,7,null,"Xenobiotics Drugs etc","KEGG_Metacyc_HMDB",null,null,"C00238",null,"HMDB00586","K+","7440-09-07",8345,3197,"NPYPAHLBTDXSSS-UHFFFAOYSA-N"]
[46,38.95477,"Ca","Calcium",null,null,"TBR",null,"KEGG_Metacyc_HMDB",null,null,"C00076",null,"HMDB00464","CA+2","7440-70-2",3308,null,"BHPQYMZQTOCNFJ-UHFFFAOYSA-N"]
[47,{"v":39.853,"d":"39.85300"},"CH3BN","cyanoborohydride",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD0-1399",{"$nulls":3},"IUDSCMPRPHGDII-UHFFFAOYSA-N"]
[48,{"v":40.0313,"d":"40.03130"},"C3H4","cyclopropene",null,5.5,null,null,"Metacyc","alliin degradation __ isoalliin degradation",{"$nulls":4},"CPD-9315",null,51205,null,"OOXWYYGXTJLWHA-UHFFFAOYSA-N"]
[49,40.30127,"[Sb]3+","Antimony",null,7,null,null,"HMDB",{"$nulls":4},"HMDB04118",{"$nulls":4},"FAWGZAFXDJGWBB-UHFFFAOYSA-N"]
[50,{"v":42.0218,"d":"42.02180"},"CH2N2","Cyanamide",{"$nulls":3},"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Atrazine degradation","tbr00791+C01566","C01566",null,null,"CPD-657","420-04-2",3967,null,"XZMCDFZZKTWFGF-UHFFFAOYSA-N"]
[51,42.04695,"C3H6","Propene",null,5.5,null,null,"KEGG_Metacyc","propylene degradation",null,"C11505",null,null,"PROPENE",null,8486,null,"QQONPFPTGQHPMA-UHFFFAOYSA-N"]
[52,43.00581,"CHNO","Cyanate",null,null,"TBR","Energy Metabolism","KEGG_Metacyc_HMDB","Nitrogen metabolism","tbr00910+C01417","C01417",null,"HMDB02078","CPD-69","420-05-3",3968,4001,"XLJMAIOERFSOGZ-UHFFFAOYSA-N"]
[53,43.01705,"HN3","azide",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-2841","26628-22-8",29449,null,"JUINSXZKUKVTMD-UHFFFAOYSA-N"]
[54,{"v":43.0422,"d":"43.04220"},"C2H5N","Aziridine",{"$nulls":4},"KEGG_Metacyc",null,null,"C11687",null,null,"AZIRIDINE","151-56-4",2954,null,"NOWKCMXCCJGMRR-UHFFFAOYSA-N"]
[55,43.98983,"CO2","CO2",null,null,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Citrate cycle (TCA cycle)__Pentose phosphate pathway__Arginine and proline metabolism__Purine metabolism__Glutamate metabolism__Glycine, serine and threonine metabolism__Arginine and proline metabolism__Glyoxylate and dicarboxylate metabolism","tbr00020+C00011","C00011",null,"HMDB01967","CARBON-DIOXIDE","124-38-9",3283,3199,"CURLTUGMZLYLDI-UHFFFAOYSA-N"]
[56,44.00106,"N2O","Nitrous oxide",null,null,"TBR","Energy Metabolism","KEGG_Metacyc","Nitrogen metabolism","tbr00910+C00887","C00887",null,null,"NITROUS-OXIDE","10024-97-2",7598,null,"GQPLMRYTRLFLPF-UHFFFAOYSA-N"]
[57,44.02622,"C2H4O","Acetaldehyde",null,null,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Glycolysis / Gluconeogenesis__Phenylalanine metabolism__Benzoate degradation via hydroxylation__Aminophosphonate metabolism__Glycerophospholipid metabolism__Pyruvate metabolism","tbr00010+C00084","C00084",null,"HMDB00990","ACETALD","75-07-0",2383,3200,"IKHGUXGNUITLKF-UHFFFAOYSA-N"]
[58,44.02622,"C2H4O","Ethylene oxide",null,null,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG","Tetrachloroethene degradation","tbr00625+C06548","C06548",{"$nulls":3},"75-21-8",4900,null,"IAYPIBMASNFSPL-UHFFFAOYSA-N"]
[59,44.98563,"NO2","nitrogen dioxide",null,7.5,null,null,"Metacyc",{"$nulls":5},"NITROGEN-OXIDE","10102-44-0",29424,null,"OMBRFUXPXNIUCZ-UHFFFAOYSA-N"]
[60,44.99765,"CHO2","[FA] fatty acid",null,5,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01010000"]
[61,45.02146,"CH3NO","Formamide",null,null,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Cyanoamino acid metabolism__Nitrogen metabolism","tbr00460+C00488","C00488",null,"HMDB01536","FORMAMIDE","75-12-7",5143,4182,"ZHNUHDYFZUAESO-UHFFFAOYSA-N"]
[62,45.05785,"C2H7N","Dimethylamine",{"$nulls":3},"Energy Metabolism","KEGG_Metacyc_HMDB","Methane metabolism","tbr00680+C00543","C00543",null,"HMDB00087","DIMETHYLAMINE","124-40-3",4618,3758,"ROSDSFDQCJNGOL-UHFFFAOYSA-N"]
[63,45.05785,"C2H7N","Ethylamine",{"$nulls":4},"KEGG_Metacyc_HMDB","atrazine degradation I (aerobic) __ superpathway of atrazine degradation",null,"C00797",null,"HMDB13231","ETHANAMINE","75-04-7",4897,null,"QUSNBJAOOMFDIB-UHFFFAOYSA-N"]
[64,46.00548,"CH2O2","Formate",null,null,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Pyruvate metabolism__Glyoxylate and dicarboxylate metabolism__Methane metabolism__Nitrogen metabolism","tbr00620+C00058","C00058","LMFA01010040","HMDB00142","FORMATE","64-18-6",24081,3202,"BDAGIHXWWSANSR-UHFFFAOYSA-N"]
[65,46.04187,"C2H6O","Ethanol",null,null,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Glycolysis / Gluconeogenesis","tbr00010+C00469","C00469",null,"HMDB00108","ETOH","64-17-5",4879,3203,"LFQSCWFLJHTTHZ-UHFFFAOYSA-N"]
[66,46.04187,"C2H6O","Methoxymethane",null,5.5,null,null,"KEGG",null,null,"C11144",{"$nulls":3},"115-10-6",6844,null,"LCGLNKUTAGEVQW-UHFFFAOYSA-N"]
[67,47.00073,"HNO2","Nitrite",null,6,"Trypanocyc_TBR","Energy Metabolism","KEGG_Metacyc_HMDB","Nitrogen metabolism","tbr00910+C00088","C00088",null,"HMDB02786","NITRITE","14797-65-0",7585,3201,"IOVCWXUNBOPUCH-UHFFFAOYSA-N"]
[68,47.00899,"BeF2","beryllium fluoride",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-1230","7787-49-7",null,null,"JZKFIPKXQBZXMW-UHFFFAOYSA-L"]
[69,47.03711,"CH5NO","o-methylhydroxylamine",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-7648",{"$nulls":3},"GMPKIPWJBDOURN-UHFFFAOYSA-N"]
[70,47.03711,"CH5NO","N-methylhydroxylamine",{"$nulls":4},"Metacyc",{"$nulls":5},"N-METHYLHYDROXYLAMINE",{"$nulls":3},"CPQCSJYYDADLCZ-UHFFFAOYSA-N"]
[71,48.00337,"CH4S","Methanethiol",null,5.5,"TBR",null,"KEGG_Metacyc_HMDB","methionine degradation II __ dimethylsulfide degradation I __ superpathway of dimethylsulfone degradation __ methylthiopropionate degradation I (cleavage) __ superpathway of dimethylsulfoniopropionate degradation",null,"C00409",null,"HMDB03227","CPD-7671","74-93-1",6814,3204,"LSDPWZHWYPCBBB-UHFFFAOYSA-N"]
[72,48.99284,"CNNa","NaCN",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-1610",null,33192,null,"RTVFYQXEHKQMKO-UHFFFAOYSA-N"]
[73,49.93669,"V","V5+",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2010","22537-31-1",33003,null,"DIMMBYOINZRKMD-UHFFFAOYSA-N"]
[74,49.99233,"CH3Cl","methyl chloride",null,5.5,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","carbon tetrachloride degradation I",{"$nulls":4},"CPD-845","74-87-3",36014,null,"NEHMKBQYUWJMIP-UHFFFAOYSA-N"]
[75,50.93324,"Cr","Cr+2",{"$nulls":4},"Metacyc",{"$nulls":5},"CR+2",null,33006,null,"UZEDIBTVIIJELN-UHFFFAOYSA-N"]
[76,50.94396,"[V]3+","Vanadium",{"$nulls":4},"HMDB",null,null,"C06267",null,"HMDB02503",null,"7440-62-2",27698,null,"KOKKJWHERHSKEB-UHFFFAOYSA-N"]
[77,50.96377,"[ClO]-","Hypochlorite",null,6,null,null,"HMDB",{"$nulls":4},"HMDB01050",{"$nulls":3},"  .","WQYVRQLZKVEZGA-UHFFFAOYSA-N"]
[78,50.98758,"ClH2N","NH4Cl",null,5.5,null,null,"KEGG_Metacyc",null,null,"D01139",null,null,"NH4CL",{"$nulls":3},"NLXLAEXVIDQMFP-UHFFFAOYSA-N"]
[79,51.94051,"[Cr]3+","Chromium",{"$nulls":4},"HMDB",null,null,"C06268",null,"HMDB00599",null,"7440-47-3",28073,null,"BFGKITSFLPAWGI-UHFFFAOYSA-N"]
[80,53.02655,"C3H3N","Acrylonitrile",null,5.5,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Styrene degradation","tbr00643+C01998","C01998",null,null,"ACRYLONITRILE","107-13-1",2442,null,"NLHHRLWOUZZQLW-UHFFFAOYSA-N"]
[81,53.93077,"Mn","Mn2+",{"$nulls":4},"KEGG_Metacyc_HMDB","Photosynthesis","tbr00195+C00034","C00034",null,"HMDB01333","MN+2","16397-91-4",29035,null,"PWHULOQIROXLJO-UHFFFAOYSA-N"]
[82,53.93077,"Mn","Mn+3",{"$nulls":4},"Metacyc",{"$nulls":5},"MN+3","14546-48-6",29041,null,"MMIPFLVOWGHZQD-UHFFFAOYSA-N"]
[83,54.01057,"C3H2O","2-Propyn-1-al",null,null,"TBR","Carbohydrate Metabolism","KEGG_HMDB","Propanoate metabolism","tbr00640+C05985","C05985",null,"HMDB06803",null,null,1271,null,"IJNJLGFTSIAHEA-UHFFFAOYSA-N"]
[84,54.04695,"C4H6","1,3-Butadiene",null,5.5,null,null,"KEGG_Metacyc",null,null,"C16450",null,null,"BUTADIENE","106-99-0",39478,null,"KAKZBPTYRLMSJV-UHFFFAOYSA-N"]
[85,54.92767,"Fe","Fe2+",null,null,"Trypanocyc",null,"KEGG_Metacyc_HMDB","Porphyrin and chlorophyll metabolism","tbr00860+C14818","C14818",null,"HMDB00692","FE+2",null,29033,null,"CWYNVVGOOAEACU-UHFFFAOYSA-N"]
[86,54.92767,"Fe","Fe3+",null,null,"Trypanocyc",null,"KEGG_Metacyc_HMDB","Porphyrin and chlorophyll metabolism","tbr00860+C14819","C14819",null,"HMDB12943","FE+3",null,29034,null,"VTLYFUHAOXGGBS-UHFFFAOYSA-N"]
[87,{"v":55.0422,"d":"55.04220"},"C3H5N","propionitrile",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD-8860",{"$nulls":3},"FVSKHRXBFJPNKK-UHFFFAOYSA-N"]
[88,55.95751,"OCa","Calcium oxide",{"$nulls":3},"Xenobiotics Drugs etc","KEGG",null,null,"C13140",{"$nulls":3},"1305-78-8",31344,null,"ODINCKMPIJJUCX-UHFFFAOYSA-N"]
[89,55.96645,"HOK","Potassium hydroxide",{"$nulls":3},"Xenobiotics Drugs etc","KEGG",null,null,"C12568",{"$nulls":3},"1310-58-3",32035,null,"KWYUFKZDYYNOTN-UHFFFAOYSA-M"]
[91,56.02622,"C3H4O","2-Propyn-1-ol",null,null,"TBR","Carbohydrate Metabolism","KEGG","Propanoate metabolism","tbr00640+C05986","C05986",{"$nulls":3},"107-19-7",1272,null,"TVDSBUOJIPERQY-UHFFFAOYSA-N"]
[90,56.02622,"C3H4O","Acrolein",null,5.5,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Drug metabolism - cytochrome P450","tbr00982+C01471","C01471",null,null,"ACROLEIN","107-02-8",2434,null,"HGINCPLSRVDWNT-UHFFFAOYSA-N"]
[92,56.92807,"Ni","Ni2+",null,7,null,null,"KEGG_Metacyc_HMDB","factor 430 biosynthesis",null,"C00291",null,"HMDB02457","NI+2",null,49786,null,"PXHVJJICTQNCMI-UHFFFAOYSA-N"]
[93,57.05785,"C3H7N","Cyclopropylamine",{"$nulls":4},"KEGG_Metacyc","N-cyclopropylmelamine degradation",null,"C14150",null,null,"CPD-7406","765-30-0",null,null,"HTJDQJBWANPRPF-UHFFFAOYSA-N"]
[94,57.92592,"Co","Co2+",null,7,null,"Metabolism of Cofactors and Vitamins","KEGG_Metacyc_HMDB","adenosylcobalamin biosynthesis II (late cobalt incorporation) __ adenosylcobalamin biosynthesis I (early cobalt insertion)",null,"C00175",null,"HMDB00608","CO+2","22541-53-3",48828,null,"XLJKHNWPARRRJB-UHFFFAOYSA-N"]
[95,57.92592,"Co","Co1+",null,7,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB00608","CO+1","7440-48-4",27638,null,"BFVNPAKTAJENJQ-UHFFFAOYSA-N"]
[96,57.92592,"Co","Co3+",null,7,null,null,"Metacyc",{"$nulls":5},"CO+3","22541-63-5",49415,null,"JAWGVVJVYSANRY-UHFFFAOYSA-N"]
[97,57.95862,"ClNa","sodium chloride(aq)",{"$nulls":4},"Metacyc",{"$nulls":5},"NACL",null,26710,null,"FAPWRFPIFSIZLT-UHFFFAOYSA-M"]
[98,58.00548,"C2H2O2","Glyoxal",{"$nulls":4},"KEGG_Metacyc",null,null,"C14448",null,null,"CPD-8887","107-22-2",null,null,"LEQAOMBKQFMDFZ-UHFFFAOYSA-N"]
[99,58.04187,"C3H6O","Acetone",null,5.5,"TBR","Lipid Metabolism","KEGG_Metacyc_HMDB","Synthesis and degradation of ketone bodies__Propanoate metabolism","tbr00072+C00207","C00207",null,"HMDB01659","ACETONE","67-64-1",2398,3745,"CSCPPACGZOOCGX-UHFFFAOYSA-N"]
[100,58.04187,"C3H6O","Propanal",null,5.5,"TBR","Lipid Metabolism","KEGG_Metacyc_HMDB","Glycerolipid metabolism__Toluene and xylene degradation","tbr00561+C00479","C00479",null,"HMDB03366","CPD-665","123-38-6",8468,6906,"NBBJYMSMWIIQGU-UHFFFAOYSA-N"]
[101,58.04187,"C3H6O","Allyl alcohol",null,5.5,null,null,"KEGG_Metacyc",null,null,"C02001",null,null,"ALLYL-ALCOHOL","107-18-6",2604,null,"XXROGKLTLUQVRX-UHFFFAOYSA-N"]
[102,58.04187,"C3H6O","(R)-1,2-Epoxypropane",null,5.5,null,null,"KEGG_Metacyc","propylene degradation",null,"C11506",null,null,"R-12-EPOXYPROPANE","15448-47-2",302,null,"GOOHAUXETOMSMM-GSVOUGTGSA-N"]
[103,58.04187,"C3H6O","(S)-1,2-Epoxypropane",null,5.5,null,null,"KEGG_Metacyc","propylene degradation",null,"C11507",null,null,"S-12-EPOXYPROPANE","16088-62-3",369,null,"GOOHAUXETOMSMM-VKHMYHEASA-N"]
[104,58.98297,"CHNS","Thiocyanate",null,6,"Trypanocyc",null,"KEGG_Metacyc_HMDB","L-cysteine degradation III __ thiosulfate disproportionation III (rhodanese) __ thiocyanate degradation I __ thiocyanate degradation II",null,"C01755",null,"HMDB01453","HSCN","463-56-9",9550,null,"ZMZDMBWJUHKJPS-UHFFFAOYSA-N"]
[105,59.03711,"C2H5NO","Aminoacetaldehyde",{"$nulls":3},"Amino Acid Metabolism","KEGG_Metacyc","Taurine and hypotaurine metabolism","tbr00430+C06735","C06735",null,null,"CPD-1772",null,2647,null,"LYIIBVSRGJSHAV-UHFFFAOYSA-N"]
[106,59.03711,"C2H5NO","Acetamide",{"$nulls":4},"KEGG_Metacyc",null,null,"C06244",null,null,"ACETAMIDE","60-35-5",2385,null,"DLFVBJFMPXGRIB-UHFFFAOYSA-N"]
[107,59.03711,"C2H5NO","Acetaldehyde oxime",{"$nulls":3},"Amino Acid Metabolism","KEGG_HMDB","Cyanoamino acid metabolism","tbr00460+C02658","C02658",null,"HMDB03656",null,null,2384,6972,"FZENGILVLUJGJX-NSCUHMNNSA-N"]
[108,59.03711,"C2H5NO","NMF",{"$nulls":4},"KEGG_HMDB",null,null,"C11489",null,"HMDB01122",null,"123-39-7",7438,null,"ATHHXGZTWNVVOU-UHFFFAOYSA-N"]
[109,59.04835,"CH5N3","Guanidine",{"$nulls":4},"Metacyc_HMDB",{"$nulls":4},"HMDB01842","CPD0-1470","306-60-5",2514,6342,"ZRALSGWEFCBTJO-UHFFFAOYSA-N"]
[110,{"v":59.0735,"d":"59.07350"},"C3H9N","Trimethylamine",null,6,null,"Energy Metabolism","KEGG_Metacyc_HMDB","Methane metabolism","tbr00680+C00565","C00565",null,"HMDB00906","TRIMETHYLAMINE","75-50-3",9732,3772,"GETQZCLCWQTVFV-UHFFFAOYSA-N"]
[111,{"v":59.0735,"d":"59.07350"},"C3H9N","Isopropylamine",null,6,null,null,"KEGG_Metacyc","atrazine degradation III __ atrazine degradation I (aerobic) __ superpathway of atrazine degradation __ isopropylamine degradation",null,"C06748",null,null,"ISOPROPYLAMINE","75-31-0",6045,null,"JJWLVOIRVHMVIS-UHFFFAOYSA-N"]
[112,{"v":59.0735,"d":"59.07350"},"C3H9N","propylamine",null,6,null,null,"Metacyc",{"$nulls":5},"CPD-9379",null,39870,null,"WGYKZJWCGVVSQN-UHFFFAOYSA-N"]
[113,59.96699,"COS","Carbonyl sulfide",null,5.5,null,null,"KEGG_Metacyc","carbon disulfide oxidation I (anaerobic) __ carbon disulfide oxidation II (aerobic) __ carbon tetrachloride degradation III __ thiocyanate degradation II",null,"C07331",null,null,"CARBONYL-SULFIDE","463-58-1",3402,null,"JJWKPURADFRFRB-UHFFFAOYSA-N"]
[114,60.02113,"C2H4O2","Acetate",null,null,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Glycolysis / Gluconeogenesis__Citrate cycle (TCA cycle)__Taurine and hypotaurine metabolism__Aminophosphonate metabolism__Selenoamino acid metabolism__Heparan sulfate biosynthesis__Pyruvate metabolism","tbr00010+C00033","C00033","LMFA01010002","HMDB00042","ACET","64-19-7",15366,3206,"QTBSBXVTEAMEQO-UHFFFAOYSA-N"]
[115,60.02113,"C2H4O2","Glycolaldehyde",null,null,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Pentose and glucuronate interconversions__Glyoxylate and dicarboxylate metabolism__Vitamin B6 metabolism__Folate biosynthesis","tbr00040+C00266","C00266",null,"HMDB03344","GLYCOLALDEHYDE","141-46-8",5474,3205,"WGCNASOHLSPBMP-UHFFFAOYSA-N"]
[116,60.03236,"CH4N2O","Urea",null,null,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__Purine metabolism__Pyrimidine metabolism__Atrazine degradation","tbr00330+C00086","C00086",null,"HMDB00294","UREA","57-13-6",9888,6,"XSQUKJJJFZCRTK-UHFFFAOYSA-N"]
[117,60.05752,"C3H8O","Propan-2-ol",null,5.5,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Propanoate metabolism","tbr00640+C01845","C01845",null,"HMDB00863","ISO-PROPANOL","67-63-0",8467,4192,"KFZMGEQAYNKOFK-UHFFFAOYSA-N"]
[118,60.05752,"C3H8O","Propane-1-ol",null,5.5,"TBR","Lipid Metabolism","KEGG_Metacyc_HMDB","Glycerolipid metabolism","tbr00561+C05979","C05979",null,"HMDB00820","PROPANOL","71-23-8",8472,5783,"BDERNNFJNOPAEC-UHFFFAOYSA-N"]
[119,60.06875,"C2H8N2","ethylenediamine",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-3682","333-18-6",null,null,"PIICEJLVQHRZGT-UHFFFAOYSA-N"]
[120,60.99257,"CHO3","HCO3-",null,6,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","valine degradation I __ 2,4-dinitrotoluene degradation __ 4-toluenecarboxylate degradation __ biotin biosynthesis III __ biotin biosynthesis I __ incomplete reductive TCA cycle __ itaconate biosynthesis __ methylmalonyl pathway",null,"C00288",null,"HMDB00595","HCO3","144-55-8",5589,null,"BVKZGUZCCUSVTD-UHFFFAOYSA-M"]
[121,60.99862,"CH3NS","thioformamide",null,6.5,null,null,"Metacyc",{"$nulls":5},"THIOFORMAMIDE",{"$nulls":3},"CYEBJEDOHLIWNP-UHFFFAOYSA-N"]
[122,61.01638,"CH3NO2","Carbamate",null,null,"TBR","Energy Metabolism","KEGG_Metacyc_HMDB","Nitrogen metabolism","tbr00910+C01563","C01563",null,"HMDB03551","CARBAMATE","463-77-4",3386,6950,"KXDHJXZQYSOELW-UHFFFAOYSA-N"]
[123,61.01638,"CH3NO2","nitromethane",null,7.5,null,null,"Metacyc",{"$nulls":5},"CPD-8133",{"$nulls":3},"LYGJENNIWJXYER-UHFFFAOYSA-N"]
[124,61.05276,"C2H7NO","Ethanolamine",null,null,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Aminophosphonate metabolism__Glycerophospholipid metabolism","tbr00440+C00189","C00189",null,"HMDB00149","ETHANOL-AMINE","141-43-5",4880,3207,"HZAXFHJVJLSVMW-UHFFFAOYSA-N"]
[125,61.92233,"Cu","Cu+",null,7,null,null,"Metacyc",{"$nulls":5},"CU+",null,49552,null,"VMQMZMRVKUZKQL-UHFFFAOYSA-N"]
[126,61.98782,"[NO3]-","Peroxynitrite",null,6,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB02179","CPD0-1395",null,25941,null,"CMFNMSMUKZHDEY-UHFFFAOYSA-M"]
[127,61.99233,"C2H3Cl","Vinyl chloride",null,5.5,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Tetrachloroethene degradation","tbr00625+C06793","C06793",null,null,"VINYL-CHLORIDE","75-01-4",9990,null,"BZHJMEDXRYGGRV-UHFFFAOYSA-N"]
[128,{"v":62.0004,"d":"62.00040"},"CH2O3","Carbonic acid",null,5.5,"TBR","Energy Metabolism","KEGG_Metacyc_HMDB","Nitrogen metabolism","tbr00910+C01353","C01353",null,"HMDB03538","H2CO3","463-79-6",3401,6944,"BVKZGUZCCUSVTD-UHFFFAOYSA-N"]
[129,62.01163,"H2N2O2","Hyponitrite",{"$nulls":4},"KEGG_Metacyc",null,null,"C01818",null,null,"CPD-1541","14448-38-5",5838,null,"NFMHSPWHNQRFNR-UHFFFAOYSA-N"]
[130,62.01679,"C2H3FO","Fluoroacetaldehyde",{"$nulls":4},"KEGG",null,null,"C15488",{"$nulls":3},"1544-46-3",null,null,"YYDWYJJLVYDJLV-UHFFFAOYSA-N"]
[131,62.01752,"BH3O3","borate",{"$nulls":4},"KEGG_Metacyc",null,null,"C12486",null,null,"BORATE",null,33118,null,"KGBXLFKZBHKPEV-UHFFFAOYSA-N"]
[132,62.01902,"C2H6S","Dimethyl sulfide",null,5.5,null,null,"KEGG_Metacyc_HMDB","superpathway of dimethylsulfoniopropionate degradation __ dimethylsulfoniopropionate degradation I (cleavage) __ dimethylsulfoxide degradation __ superpathway of dimethylsulfone degradation __ dimethylsulfoniopropionate degradation II (cleavage) ",null,"C00580",null,"HMDB02303","CPD-7670","75-18-3",4611,6603,"QMMFVYPAHWMCMS-UHFFFAOYSA-N"]
[133,62.01902,"C2H6S","ethanethiol",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD-10467",{"$nulls":3},"DNJIEGIFACGWOD-UHFFFAOYSA-N"]
[134,62.03678,"C2H6O2","Ethylene glycol",null,null,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Tetrachloroethene degradation__Glyoxylate and dicarboxylate metabolism","tbr00625+C01380","C01380",null,null,"GLYCOL","107-21-1",5473,null,"LYCAIKOWRPUZTN-UHFFFAOYSA-N"]
[135,62.92187,"Zn","Zn2+",null,7,null,null,"KEGG_Metacyc_HMDB",null,null,"C00038",null,"HMDB01303","ZN+2","7440-66-6",29105,null,"HCHKCACWOHOZIP-UHFFFAOYSA-N"]
[136,{"v":62.9296,"d":"62.92960"},"Cu","Copper",null,7,null,null,"KEGG_Metacyc_HMDB",null,null,"C00070",null,"HMDB00657","CU+2","7440-50-8",3874,null,"RYGMFSIKBFXOCR-UHFFFAOYSA-N"]
[137,62.99564,"HNO3","Nitrate",null,7.5,"Trypanocyc_TBR","Energy Metabolism","KEGG_Metacyc_HMDB","Nitrogen metabolism","tbr00910+C00244","C00244",null,"HMDB02878","NITRATE","7697-37-2",7580,3208,"GRYLNZFGIOXLOG-UHFFFAOYSA-N"]
[138,{"v":63.9619,"d":"63.96190"},"O2S","Sulfur dioxide",null,5.5,"TBR","Amino Acid Metabolism","KEGG_Metacyc","Cysteine metabolism","tbr00270+C09306","C09306",null,null,"SULFUR-DIOXIDE","7446-09-05",9351,null,"RAHZWNYVWXNFOC-UHFFFAOYSA-N"]
[139,63.97142,"HO2P","hypophosphite",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-3704","10039-56-2",44951,null,"GQZXNSPRSGFJLY-UHFFFAOYSA-M"]
[140,64.96678,"CKN","potassium cyanide",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-7082",null,33191,null,"YUZRZFQHUCKACF-UHFFFAOYSA-N"]
[141,65.98707,"H3O2P","Phosphinate",{"$nulls":3},"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C05339",null,null,"CPD-27","6303-21-5",8138,null,"ACVYVLVWPXVTIT-UHFFFAOYSA-N"]
[142,{"v":67.0422,"d":"67.04220"},"C4H5N","crotononitrile",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD-8861",{"$nulls":3},"NKKMVIVFRUYPLQ-UHFFFAOYSA-N"]
[143,67.96651,"HO2Cl","Chlorite",null,6,null,null,"KEGG_Metacyc_HMDB",null,null,"C01486",null,"HMDB02077","CHLORITE",null,3618,null,"QBWCMBCROVPCKQ-UHFFFAOYSA-N"]
[144,68.02622,"C4H4O","3-Butyn-1-al",null,null,"TBR","Carbohydrate Metabolism","KEGG_HMDB","Butanoate metabolism","tbr00650+C06145","C06145",null,"HMDB06853",null,"52844-23-2",null,null,"OGQNOIVDVXRWRE-UHFFFAOYSA-N"]
[145,68.02622,"C4H4O","Furan",null,5.5,null,null,"KEGG",null,null,"C14275",{"$nulls":3},"110-00-9",34767,null,"YLQBMQCUIZJEEH-UHFFFAOYSA-N"]
[146,68.03745,"C3H4N2","Imidazole",{"$nulls":4},"KEGG_Metacyc_HMDB",null,null,"C01589",null,"HMDB01525","IMIDAZOLE-RING","288-32-4",5872,4190,"RAXXELZNTBOGNW-UHFFFAOYSA-N"]
[147,68.03745,"C3H4N2","Pyrazole",null,5.5,null,null,"KEGG_Metacyc","beta-pyrazole-1-ylalanine biosynthesis",null,"C00481",null,null,"PYRAZOLE","288-13-1",8658,null,"WTKZEGDFNFYCGP-UHFFFAOYSA-N"]
[148,{"v":68.0626,"d":"68.06260"},"C5H8","Isoprene",null,5.5,"TBR",null,"KEGG_Metacyc",null,null,"C16521",null,null,"CPD-9436","78-79-5",35194,null,"RRHGJUQNOFWUDK-UHFFFAOYSA-N"]
[149,69.05785,"C4H7N","1-Pyrroline",null,6,"Trypanocyc","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism","tbr00330+C15668","C15668",null,"HMDB12497","CPD-6124","5724-81-2",36781,null,"ZVJHJDDKYZXRJI-UHFFFAOYSA-N"]
[150,69.05785,"C4H7N","Isobutyronitrile",null,6.869853360051639,null,null,"KEGG_Metacyc","superpathway of linamarin and lotaustralin biosynthesis __ linamarin biosynthesis",null,"C02420",null,null,"CPD-4864","78-82-0",null,null,"LRDFRRGEGBBSRN-UHFFFAOYSA-N"]
[151,70.00548,"C3H2O2","Propynoate",null,9.248414675105737,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","beta-Alanine metabolism__Propanoate metabolism","tbr00410+C00804","C00804",null,"HMDB06804","CPD-661","471-25-0",8503,4117,"UORVCLMRJXCDCP-UHFFFAOYSA-N"]
[152,70.04187,"C4H6O","3-Butyn-1-ol",null,7.8061372432778064,"TBR","Carbohydrate Metabolism","KEGG","Butanoate metabolism","tbr00650+C06146","C06146",{"$nulls":3},"927-74-2",1460,null,"OTJZCIYGRUNXTP-UHFFFAOYSA-N"]
[153,70.04187,"C4H6O","crotonaldehyde",null,6.9341245002632155,null,null,"Metacyc",{"$nulls":5},"CPD-7600",{"$nulls":3},"MLUCVPSAIODCQM-NSCUHMNNSA-N"]
[154,70.04187,"C4H6O","but-3-en-2-one",null,6.855825685921539,null,null,"Metacyc","DMNT biosynthesis",{"$nulls":4},"CPD-8847",null,48058,null,"FUSUHKVFWTUUBE-UHFFFAOYSA-N"]
[155,{"v":70.0531,"d":"70.05310"},"C3H6N2","beta-Aminopropionitrile",null,19.9576869039959,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","beta-Alanine metabolism__Cyanoamino acid metabolism","tbr00410+C05670","C05670",null,"HMDB04101","BETA-AMINOPROPIONITRILE","151-18-8",10351,7017,"AGSPXMVUFBBBMO-UHFFFAOYSA-N"]
[156,{"v":70.0531,"d":"70.05310"},"C3H6N2","alpha-Aminopropiononitrile",null,18.582881380619177,"TBR","Amino Acid Metabolism","KEGG","Cyanoamino acid metabolism","tbr00460+C05714","C05714",{"$nulls":4},10212,null,"UAMZETBJZRERCQ-UHFFFAOYSA-N"]
[157,{"v":70.0531,"d":"70.05310"},"C3H6N2","2-pyrazoline",null,13.108878759027158,null,null,"Metacyc","beta-pyrazole-1-ylalanine biosynthesis",{"$nulls":4},"2-PYRAZOLINE",{"$nulls":3},"MCGBIXXDQFWVDW-UHFFFAOYSA-N"]
[158,70.07825,"C5H10","butylene",null,5.775042201163432,null,null,"Metacyc",{"$nulls":5},"CPD-9111",{"$nulls":3},"YWAKXRMUMFPDSH-UHFFFAOYSA-N"]
[159,71.03711,"C3H5NO","Acrylamide",null,8.010108301220992,"Trypanocyc","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Styrene degradation","tbr00643+C01659","C01659",null,"HMDB04296","ACRYLAMIDE","79-06-1",2441,null,"HRPVXLWXLXDGHG-UHFFFAOYSA-N"]
[160,{"v":71.0735,"d":"71.07350"},"C4H9N","3-Buten-1-amine",null,14.72785170575373,null,null,"KEGG",null,null,"C12244",{"$nulls":6},"ASVKKRLMJCWVQF-UHFFFAOYSA-N"]
[161,{"v":71.0735,"d":"71.07350"},"C4H9N","pyrrolidine",null,17.560246454127117,null,null,"Metacyc",{"$nulls":5},"PYRROLIDINE","123-75-1",null,null,"RWRDLPDLKQPQOW-UHFFFAOYSA-O"]
[162,72.00337,"C3H4S","thioacrolein",null,6.269256365374358,null,null,"Metacyc","alliin degradation",{"$nulls":4},"CPD-9293",{"$nulls":3},"GPRPXLGCWOJFQZ-UHFFFAOYSA-N"]
[164,72.02113,"C3H4O2","Methylglyoxal",null,7.413978895414368,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Pyruvate metabolism","tbr00260+C00546","C00546",null,"HMDB01167","METHYL-GLYOXAL","78-98-8",6875,3211,"AIJULSRZWUXGPQ-UHFFFAOYSA-N"]
[163,72.02113,"C3H4O2","Propenoate",null,7.223824459058504,"Trypanocyc","Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Styrene degradation","tbr00643+C00511","C00511","LMFA01030193",null,"ACRYLATE","79-10-7",8487,null,"NIXOWILDQLNWCW-UHFFFAOYSA-N"]
[165,72.02113,"C3H4O2","enolaldehyde",null,7.8682741556325855,null,null,"Metacyc",{"$nulls":5},"CPD-10807"]
[166,72.02113,"C3H4O2","Malondialdehyde",null,8.028172782435377,null,null,"HMDB",{"$nulls":4},"HMDB06112",{"$nulls":4},"WSMYVTOQOOLQHP-UHFFFAOYSA-N"]
[167,72.05752,"C4H8O","Butanal",null,6.751106958940284,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Butanoate metabolism","tbr00650+C01412","C01412",null,"HMDB03543","BUTANAL","123-72-8",3233,6947,"ZTQSAGDEMFDKMZ-UHFFFAOYSA-N"]
[168,72.05752,"C4H8O","Methyl ethyl ketone",null,6.894710349266642,null,null,"KEGG_Metacyc_HMDB","lotaustralin degradation",null,"C02845",null,"HMDB00474","MEK","78-93-3",6858,5461,"ZWEHNKRNPOVVGH-UHFFFAOYSA-N"]
[169,72.05752,"C4H8O","isobutanal",null,6.855825678602715,null,"Amino Acid Metabolism","Metacyc","valine degradation II",{"$nulls":4},"CPD-7000",null,48943,null,"AMIMRNSIRUDHCM-UHFFFAOYSA-N"]
[170,72.05752,"C4H8O","Tetrahydrofuran",null,7.3301770654689165,null,null,"HMDB",{"$nulls":4},"HMDB00246",{"$nulls":4},"WYURNTSHIVDZCO-UHFFFAOYSA-N"]
[171,72.06875,"C3H8N2","pyrazolidine",null,17.68731150045152,null,null,"Metacyc","beta-pyrazole-1-ylalanine biosynthesis",{"$nulls":4},"PYRAZOLIDINE",null,33138,null,"USPWKWBDZOARPV-UHFFFAOYSA-N"]
[172,{"v":72.0939,"d":"72.09390"},"C5H12","n-pentane",null,5.6322755738430885,null,null,"Metacyc",{"$nulls":5},"CPD-9285",null,37830,null,"OFBQJSOFQDEBGM-UHFFFAOYSA-N"]
[173,73.01638,"C2H3NO2","Iminoglycine",null,9.25493751526804,null,"Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Thiamine metabolism","tbr00730+C15809","C15809",null,null,"CPD-12279","4472-12-02",53647,null,"TVMUHOAONWHJBV-UHFFFAOYSA-N"]
[174,73.05276,"C3H7NO","Aminoacetone",null,19.785645839132478,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","tbr00260+C01888","C01888",null,"HMDB02134","AMINO-ACETONE","298-08-8",2648,6502,"BCDGQXUMWHRQCB-UHFFFAOYSA-N"]
[176,73.05276,"C3H7NO","beta-Aminopropion aldehyde",null,19.92269349549874,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","beta-Alanine metabolism","tbr00410+C05665","C05665",null,"HMDB01106","CPD-6082",{"$nulls":3},"PCXDJQZLDDHMGX-UHFFFAOYSA-N"]
[175,73.05276,"C3H7NO","N,N-Dimethylformamide",null,8.557689500860553,null,null,"KEGG_Metacyc_HMDB",null,null,"C03134",null,"HMDB01888","CPD-581","68-12-2",7076,null,"ZMXDDKWLCZADIW-UHFFFAOYSA-N"]
[177,73.05276,"C3H7NO","Acetone oxime",null,8.639460650407706,null,null,"KEGG_Metacyc",null,null,"C01995",null,null,"ACETONE-OXIME","127-06-0",2400,null,"PXAJQJMDEXJWFB-UHFFFAOYSA-N"]
[178,73.05276,"C3H7NO","L-2-aminopropionaldehyde",null,19.489694283627088,null,null,"Metacyc","isopropylamine degradation",{"$nulls":4},"CPD-9375",{"$nulls":3},"QPMCUNAXNMSGTK-VKHMYHEASA-O"]
[179,73.05276,"C3H7NO","propionamide",null,8.072459687931117,null,null,"Metacyc",{"$nulls":5},"PROPIONAMIDE",null,45422,null,"QLNJFJADRCOGBJ-UHFFFAOYSA-N"]
[180,{"v":73.064,"d":"73.06400"},"C2H7N3","Methylguanidine",18.78,19.84361903790311,null,null,"KEGG_Metacyc_HMDB","creatinine degradation III",null,"C02294",null,"HMDB01522","CPD-593","471-29-4",6876,3768,"CHJJGSNFBQVOTG-UHFFFAOYSA-N"]
[181,73.08915,"C4H11N","2-Methylpropanamine",null,14.751426482760587,null,null,"KEGG_Metacyc",null,null,"C02787",null,null,"CPD-630","78-81-9",1211,null,"KDSNLYIMUZNERS-UHFFFAOYSA-N"]
[182,73.08915,"C4H11N","butylamine",null,13.865010695314995,null,null,"Metacyc",{"$nulls":5},"BUTYLAMINE","109-73-9",null,null,"HQABUPZFAYXKJW-UHFFFAOYSA-O"]
[183,73.08915,"C4H11N","sec-butylamine",null,14.607002790988595,null,null,"Metacyc",{"$nulls":5},"CPD-3627","13952-84-6",null,null,"BHRZNVHARXXAHW-UHFFFAOYSA-N"]
[184,73.08915,"C4H11N","diethylamine",null,14.962516348417118,null,null,"Metacyc",{"$nulls":5},"DIETHYLAMINE","109-89-7",null,null,"HPNMFZURTQLUMO-UHFFFAOYSA-O"]
[185,{"v":73.0897,"d":"73.08970"},"C4H12N","tetramethylammonium",null,20.918262654889237,null,null,"Metacyc",{"$nulls":5},"CPD-7679","51-92-3",46020,null,"QEMXHQIAXOOASZ-UHFFFAOYSA-N"]
[186,73.91432,"As","As+5",null,8.719597470548981,null,null,"Metacyc",{"$nulls":5},"AS+5",null,35829,null,"HAYXDMNJJFVXCI-UHFFFAOYSA-N"]
[187,73.92118,"[Ge]4+","Germanium",null,23.671990507504912,null,null,"HMDB",null,null,"C15472",null,"HMDB02501",null,"7440-56-4",30441,null,"CULSIAXQVSZNSV-UHFFFAOYSA-N"]
[188,73.96807,"H2O2Ca","Calcium hydroxide",null,10.7437649398717,null,"Xenobiotics Drugs etc","KEGG",null,null,"C12277",{"$nulls":3},"1305-62-0",31341,null,"AXCZMVOFGPJBDE-UHFFFAOYSA-L"]
[189,73.97006,"CNOS","Hypothiocyanite",null,7.403022760549968,null,null,"HMDB",{"$nulls":4},"HMDB12974",null,"63296-34-4",null,null,"ZCZCOXLLICTZAH-UHFFFAOYSA-M"]
[190,{"v":74.0004,"d":"74.00040"},"C2H2O3","Glyoxylate",null,8.528511929656428,"Trypanocyc_TBR","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Purine metabolism__Caffeine metabolism__Glycine, serine and threonine metabolism__Arginine and proline metabolism__1,4-Dichlorobenzene degradation__Glyoxylate and dicarboxylate metabolism__C5-Branched dibasic acid metabolism","tbr00230+C00048","C00048",null,"HMDB00119","GLYOX","298-12-4",5509,3213,"HHLFWLYXYJOTON-UHFFFAOYSA-N"]
[191,74.01565,"C6H2","Triacetylene",null,6.98061087017905,null,null,"KEGG",null,null,"C08463",{"$nulls":3},"3161-99-7",9662,null,"MZHROOGPARRVHS-UHFFFAOYSA-N"]
[192,74.03678,"C3H6O2","Propanoate",null,7.2807197259042775,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Propanoate metabolism__Ethylbenzene degradation__Nicotinate and nicotinamide metabolism","tbr00640+C00163","C00163","LMFA01010003","HMDB00237","PROPIONATE","79-09-4",30768,3215,"XBDQKXXYIPTUBI-UHFFFAOYSA-N"]
[193,74.03678,"C3H6O2","(S)-Lactaldehyde",null,8.4166373484071,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Fructose and mannose metabolism__Pyruvate metabolism","tbr00051+C00424","C00424",null,"HMDB03052","LACTALD","598-35-6",421,3214,"BSABBBMNWQWLLU-VKHMYHEASA-N"]
[194,74.03678,"C3H6O2","Hydroxyacetone",null,8.513248064965655,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","tbr00260+C05235","C05235",null,"HMDB06961","ACETOL","116-09-6",5796,null,"XLSMFKSTNGKWQX-UHFFFAOYSA-N"]
[195,74.03678,"C3H6O2","3-Hydroxypropanal",null,8.527781278570988,"TBR","Lipid Metabolism","KEGG_Metacyc_HMDB","Glycerolipid metabolism","tbr00561+C00969","C00969",null,"HMDB03453","HYDROXYPROPANAL","2134-29-4",1552,6935,"AKXKFZDCRYJKTF-UHFFFAOYSA-N"]
[196,74.03678,"C3H6O2","(R)-Lactaldehyde",null,8.4166373484071,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Fructose and mannose metabolism__Pyruvate metabolism","tbr00051+C00937","C00937",null,"HMDB06458","CPD-358",null,340,null,"BSABBBMNWQWLLU-GSVOUGTGSA-N"]
[197,74.03678,"C3H6O2","Glycidol",null,8.476774142914607,null,null,"KEGG",null,null,"C10920",{"$nulls":3},"556-52-5",5459,null,"CTKINSOISVBQLD-UHFFFAOYSA-N"]
[198,74.03678,"C3H6O2","methylacetate",null,7.682578229739068,null,null,"Metacyc",{"$nulls":5},"METHYL-ACETATE","79-20-9",null,null,"KXKVLQRXCPHEJC-UHFFFAOYSA-N"]
[199,74.04801,"C2H6N2O","Acetylhydrazine",null,11.255645757744112,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - other enzymes","tbr00983+C07447","C07447",{"$nulls":3},"1068-57-1",2422,null,"OFLXLNCGODUUOT-UHFFFAOYSA-N"]
[200,74.04801,"C2H6N2O","N-Nitrosodimethylamine",null,8.419720975110542,null,null,"KEGG",null,null,"C14704",{"$nulls":3},"62-75-9",34874,null,"UMFJAHHVKNCGLG-UHFFFAOYSA-N"]
[201,74.04801,"C2H6N2O","N-Methylurea",null,9.57545587505754,null,"Biosynthesis of Secondary Metabolites","KEGG","Caffeine metabolism","tbr00232+C16363","C16363",{"$nulls":3},"598-50-5",null,null,"XGEGHDBEHXKFPX-UHFFFAOYSA-N"]
[202,74.04801,"C2H6N2O","glycinamide",null,26.215895510332345,null,null,"Metacyc",{"$nulls":5},"GLYCINAMIDE","598-41-4",null,null,"BEBCJVAWIBVWNZ-UHFFFAOYSA-N"]
[203,74.07317,"C4H10O","1-Butanol",null,6.805219639407582,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Butanoate metabolism","tbr00650+C06142","C06142",null,"HMDB04327","BUTANOL","71-36-3",612,7052,"LRHPLDYGYMQRHN-UHFFFAOYSA-N"]
[204,74.07317,"C4H10O","Isobutyl alcohol",null,7.057282586219031,null,"Amino Acid Metabolism","KEGG_Metacyc_HMDB","valine degradation II",null,"C14710",null,"HMDB06006","ISOBUTANOL","78-83-1",46645,null,"ZXEKIIBDNHEJCQ-UHFFFAOYSA-N"]
[205,74.07317,"C4H10O","Ether",null,6.692216667517991,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C13240",null,null,"DIETHYLETHER","60-29-7",31565,null,"RTZKZFJDLAIYFH-UHFFFAOYSA-N"]
[206,74.07317,"C4H10O","2-Butanol",null,7.0162176903823426,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB11469","CPD-326",null,35687,null,"BTANRVKWQNVYAZ-UHFFFAOYSA-N"]
[207,{"v":74.0844,"d":"74.08440"},"C3H10N2","1,3-Diaminopropane",34.05,64.78190715368478,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__beta-Alanine metabolism","tbr00330+C00986","C00986",null,"HMDB00002","CPD-313","109-76-2",519,3216,"XFNJVJPLKCPIBV-UHFFFAOYSA-N"]
[208,{"v":74.0844,"d":"74.08440"},"C3H10N2","1,2 Diaminopropane",null,61.23589232281258,null,null,"HMDB",{"$nulls":4},"HMDB13136"]
[209,{"v":74.9216,"d":"74.92160"},"[As]3+","Arsenic",null,14.677420062837276,null,null,"HMDB",null,null,"C06269",null,"HMDB02290","CPD-763","7440-38-2",27563,null,"LULLIKNODDLMDQ-UHFFFAOYSA-N"]
[210,75.03203,"C2H5NO2","Glycine",19.62,17.694928711848323,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Bile acid biosynthesis__Purine metabolism__Glycine, serine and threonine metabolism__Lysine degradation__Cyanoamino acid metabolism__Glutathione metabolism__Methane metabolism__Thiamine metabolism__Porphyrin and chlorophyll metabolism__Nitrogen metabolism","tbr00120+C00037","C00037",null,"HMDB00123","GLY","56-40-6",5460,20,"DHMQDGOQFOQNFH-UHFFFAOYSA-N"]
[211,75.03203,"C2H5NO2","Nitroethane",null,8.386446516764249,null,null,"KEGG_Metacyc",null,null,"C01837",null,null,"CPD-320","79-24-3",7589,null,"MCSAJNNLRCFZED-UHFFFAOYSA-N"]
[212,75.03203,"C2H5NO2","Acetohydroxamic acid",null,9.412006610560269,null,"Xenobiotics Drugs etc","KEGG",null,null,"C06808",{"$nulls":3},"546-88-3",2396,null,"RRUDCFGSUDOHDG-UHFFFAOYSA-N"]
[213,75.04326,"CH5N3O","Semicarbazide",null,11.719652327563175,null,null,"KEGG_Metacyc",null,null,"C02077",null,null,"SEMICARBAZIDE","57-56-7",9102,null,"DUIOPKIIICUYRZ-UHFFFAOYSA-N"]
[214,75.04326,"CH5N3O","hydroxyguanidine",null,21.049069482971962,null,null,"Metacyc",{"$nulls":5},"CPD-10150",null,43089,null,"WFBHRSAKANVBKH-UHFFFAOYSA-O"]
[215,75.06841,"C3H9NO","(R)-1-Aminopropan-2-ol",null,20.723471586173254,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Porphyrin and chlorophyll metabolism","tbr00260+C03194","C03194",null,"HMDB12136","1-AMINO-PROPAN-2-OL","2799-16-8",303,4133,"HXKKHQJGJAFBHI-GSVOUGTGSA-N"]
[216,75.06841,"C3H9NO","Trimethylamine N-oxide",null,14.002859442563565,null,"Energy Metabolism","KEGG_Metacyc_HMDB","Methane metabolism","tbr00680+C01104","C01104",null,"HMDB00925","TRIMENTHLAMINE-N-O","1184-78-7",9733,5876,"UYPYRKYUKCHHIB-UHFFFAOYSA-N"]
[217,75.06841,"C3H9NO","1-Aminopropan-2-ol",20.21,20.723471586173254,null,null,"KEGG","superpathway of threonine metabolism __ aminopropanol biosynthesis __ aminopropanol phosphate biosynthesis",null,"C05771",{"$nulls":3},"78-96-6",null,null,"HXKKHQJGJAFBHI-UHFFFAOYSA-N"]
[218,75.06841,"C3H9NO","2-methoxyethylamine",null,18.29486405636001,null,null,"Metacyc",{"$nulls":5},"2-METHOXYETHYLAMINE",{"$nulls":3},"ASUDFOJKTJLAIK-UHFFFAOYSA-N"]
[219,75.06841,"C3H9NO","N-monomethylethanolamine",null,20.507240940206003,null,null,"Metacyc","superpathway of choline biosynthesis __ choline biosynthesis II",{"$nulls":4},"CPD-5601",{"$nulls":3},"OPKOKAMJFNKNAS-UHFFFAOYSA-O"]
[220,75.06841,"C3H9NO","L-alaninol",null,20.723473587321248,null,null,"Metacyc","isopropylamine degradation",{"$nulls":4},"CPD-9374",{"$nulls":3},"BKMMTJMQCTUHRP-VKHMYHEASA-N"]
[221,75.94414,"CS2","carbon disulfide",null,6.2681000414681245,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","carbon tetrachloride degradation III __ carbon disulfide oxidation I (anaerobic) __ carbon disulfide oxidation II (aerobic)",{"$nulls":4},"CPD-844",null,23012,null,"QGJOPFRUJISHPQ-UHFFFAOYSA-N"]
[222,75.99829,"C2H4OS","Thioacetate",null,8.473603297215302,null,null,"KEGG_Metacyc",null,null,"C01857",null,null,"CPD-435","507-09-5",9547,null,"DUYAAUVXQSMXQP-UHFFFAOYSA-N"]
[223,76.00952,"CH4N2S","Thiourea",null,10.293504273892022,null,null,"KEGG_Metacyc",null,null,"C14415",null,null,"CPD-3741","62-56-6",35015,null,"UMGDCJDMYOKAJW-UHFFFAOYSA-N"]
[224,76.01605,"C2H4O3","Glycolate",null,9.199507666761598,"Trypanocyc_TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","gamma-Hexachlorocyclohexane degradation__Glyoxylate and dicarboxylate metabolism__1,2-Dichloroethane degradation","tbr00361+C00160","C00160","LMFA01050148","HMDB00115","GLYCOLLATE","79-14-1",5475,3219,"AEMRFAOFKBGASW-UHFFFAOYSA-N"]
[225,76.02728,"CH4N2O2","Hydroxyurea",null,10.103548683208693,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C07044",null,null,"HYDROXY-UREA","127-07-1",5816,4068,"VSNHCAURESNICA-UHFFFAOYSA-N"]
[226,76.03467,"C3H8S","Trimethylsulfonium",null,9.907499912214224,null,null,"KEGG_Metacyc_HMDB","folate transformations",null,"C01008",null,"HMDB12295","TRIMETHYLSULFONIUM","2181-42-2",9736,null,"NRZWQKGABZFFKE-UHFFFAOYSA-N"]
[227,76.03467,"C3H8S","Propane-1-thiol",null,6.404023888873526,null,null,"KEGG",null,null,"C08390",{"$nulls":3},"107-03-9",8473,null,"SUVIGLJNEAMWEG-UHFFFAOYSA-N"]
[228,76.03467,"C3H8S","Propane-2-thiol",null,6.713802239019863,null,null,"KEGG",null,null,"C08391",{"$nulls":3},"75-33-2",8474,null,"KJRCEJOSASVSRA-UHFFFAOYSA-N"]
[229,76.05243,"C3H8O2","Propane-1,2-diol",null,8.744292468217358,"TBR","Lipid Metabolism","KEGG_Metacyc_HMDB","Glycerolipid metabolism__Pyruvate metabolism","tbr00561+C00583","C00583",null,"HMDB01881","CPD-8891","57-55-6",8469,3220,"DNIAPMSPPWPWGF-UHFFFAOYSA-N"]
[231,76.05243,"C3H8O2","Propane-1,3-diol",null,8.90330966570695,"TBR","Lipid Metabolism","KEGG_Metacyc","Glycerolipid metabolism","tbr00561+C02457","C02457",null,null,"CPD-347","504-63-2",8471,3221,"YPFDHNVEDLHUCE-UHFFFAOYSA-N"]
[230,76.05243,"C3H8O2","(S)-Propane-1,2-diol",null,8.744292468217358,null,null,"KEGG_Metacyc_HMDB","L-lactaldehyde degradation (anaerobic) __ superpathway of fucose and rhamnose degradation __ superpathway of methylglyoxal degradation __ methylglyoxal degradation III",null,"C02917",null,"HMDB06213","PROPANE-1-2-DIOL","57-55-6",440,3220,"DNIAPMSPPWPWGF-VKHMYHEASA-N"]
[232,76.05243,"C3H8O2","(R)-Propane-1,2-diol",null,8.744292468217358,null,null,"KEGG_Metacyc","methylglyoxal degradation VI",null,"C02912",null,null,"CPD-8891","4254-14-2",352,null,"DNIAPMSPPWPWGF-GSVOUGTGSA-N"]
[233,76.05243,"C3H8O2","2-methoxyethanol",null,8.06489131521486,null,null,"Metacyc",{"$nulls":5},"2-METHOXYETHANOL","109-86-4",46790,null,"XNWFRZJHXBZDAG-UHFFFAOYSA-N"]
[234,77.02992,"C2H7NS","Cysteamine",null,17.881108732055395,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Taurine and hypotaurine metabolism","tbr00430+C01678","C01678",null,"HMDB02991","CPD-239","60-23-1",4049,3222,"UFULAYFCSOUIOV-UHFFFAOYSA-N"]
[235,77.97755,"CH2O2S","monothiocarbonate",null,7.376436514023151,null,null,"Metacyc",{"$nulls":5},"CPD-8042",{"$nulls":3},"WRWHFVRDUAQRIQ-UHFFFAOYSA-M"]
[236,77.98724,"C2H3OCl","Chloroacetaldehyde",null,7.451116081578407,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","1,2-Dichloroethane degradation__Drug metabolism - cytochrome P450","tbr00631+C06754","C06754",null,null,"CHLOROACETALDEHYDE","107-20-0",3621,null,"QSKPIOLLBIHNAC-UHFFFAOYSA-N"]
[237,78.01171,"C2H3FO2","Fluoroacetate",null,8.120469065747647,null,null,"KEGG",null,null,"C06108",{"$nulls":3},"144-49-0",5114,null,"QEWYKACRFQMRMB-UHFFFAOYSA-N"]
[238,78.01394,"C2H6OS","Mercaptoethanol",null,7.947234876481141,"medium","Medium Component","medium_KEGG_Metacyc",null,null,"C00928",null,null,"2-MERCAPTOETHANOL","60-24-2",6766,null,"DGVVWUTYPXICAM-UHFFFAOYSA-N"]
[239,78.01394,"C2H6OS","Dimethyl sulfoxide",null,9.628024752004976,null,"Xenobiotics Drugs etc","KEGG_Metacyc_HMDB","superpathway of dimethylsulfone degradation __ dimethylsulfone degradation __ dimethylsulfide degradation III (oxidation) __ dimethylsulfide degradation II (oxidation) __ dimethylsulfoxide degradation __ NADH to dimethyl sulfoxide electron transfer",null,"C11143",null,"HMDB02151","DMSO","67-68-5",4612,3985,"IAZDPXIOMUYVGZ-UHFFFAOYSA-N"]
[240,78.01394,"C2H6OS","ethylsulfenate",null,7.009106651226674,null,null,"Metacyc","ethiin degradation",{"$nulls":4},"CPD-9311",{"$nulls":3},"HRKZEUPYFXLVQW-UHFFFAOYSA-N"]
[241,78.04695,"C6H6","Benzene",null,6.255863610767406,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Naphthalene and anthracene degradation","tbr00626+C01407","C01407",null,"HMDB01505","BENZENE","71-43-2",3025,6285,"UHOVQNZJYSORNB-UHFFFAOYSA-N"]
[242,79.01888,"C2H6ClN","2-chloroethylamine",null,16.547974403209132,null,null,"Metacyc",{"$nulls":5},"2-CHLOROETHYLAMINE",{"$nulls":3},"VKPPFDPXZWFDFA-UHFFFAOYSA-N"]
[243,79.02026,"BH4O4","tetrahydroxoborate",null,17.64261145828082,null,null,"Metacyc",{"$nulls":5},"CPD-10778",null,41132]
[244,{"v":79.0422,"d":"79.04220"},"C5H5N","Pyridine",null,9.960497874116149,null,null,"KEGG_Metacyc_HMDB",null,null,"C00747",null,"HMDB00926","PYRIDINE","110-86-1",8662,5877,"JUJWROOIHBZHMG-UHFFFAOYSA-N"]
[245,79.91652,"Se","Selenium",null,7.309948526192649,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Selenoamino acid metabolism","tbr00450+C01529","C01529",null,"HMDB01349","CPD-11270","7782-49-2",9091]
[246,79.91652,"Se","Se-2",null,7.690670806188345,null,null,"Metacyc",{"$nulls":5},"SE-2","22541-48-6",15076,null,"HMUBNCUQSSTAIB-UHFFFAOYSA-N"]
[247,79.92616,"BrH","Br-",null,6.615915675002434,null,null,"KEGG_Metacyc_HMDB",null,null,"C01324",null,"HMDB02500","CPD-12287",null,47266,null,"CPELXLSAUQHCOX-UHFFFAOYSA-M"]
[248,79.96633,"[PO3]3-","Phosphite",null,10.692332760779657,null,null,"KEGG_HMDB",null,null,"C05339",null,"HMDB01443",null,"6303-21-5",8138,null,"ABLZXFCXXLZCGV-UHFFFAOYSA-L"]
[249,80.00289,"C2H5OCl","2-Chloroethanol",null,7.568146762432789,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","1,2-Dichloroethane degradation","tbr00631+C06753","C06753",null,null,"2-CHLOROETHANOL","107-07-3",1044,null,"SZIFAVKTNFCBPC-UHFFFAOYSA-N"]
[250,80.03745,"C4H4N2","Pyrimidine",null,7.821474082480707,null,"Nucleotide Metabolism","KEGG_Metacyc_HMDB",null,null,"C00396",null,"HMDB03361","PYRIMIDINE-RING",null,8675,null,"CZPWVGJYEJSRLH-UHFFFAOYSA-N"]
[251,80.96464,"HO3S","HSO3-",null,12.107417537287676,"TBR",null,"KEGG_Metacyc_HMDB","sulfate reduction IV (dissimilatory)",null,"C11481",null,"HMDB01033","HSO3","15181-46-1",5598,3224,"LSNNMFCWUKXFEE-UHFFFAOYSA-M"]
[252,81.93217,"H2Se","Selenide",null,8.4000718003532,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Selenoamino acid metabolism","tbr00450+C01528","C01528",null,"HMDB11110","CPD-678","7783-07-05",9089,null,"SPVXKVOXSXTJOY-UHFFFAOYSA-N"]
[253,81.97247,"H2O3S","Sulfite",null,13.299321754314313,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Taurine and hypotaurine metabolism__Sulfur metabolism","tbr00430+C00094","C00094",null,"HMDB00240","H2SO3","7782-99-2",9344,3223,"LSNNMFCWUKXFEE-UHFFFAOYSA-N"]
[254,81.98198,"H3O3P","Phosphonate",null,11.896432484503155,null,null,"KEGG_Metacyc",null,null,"C06701",null,null,"PHOSPHONATE","13598-36-2",8154,null,"ABLZXFCXXLZCGV-UHFFFAOYSA-N"]
[255,{"v":82.0531,"d":"82.05310"},"C4H6N2","Fomepizole",null,7.260971700452783,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C07837",null,null,"CPD0-1652","7554-65-6",5141,null,"RIKMMFOAQPJVMX-UHFFFAOYSA-N"]
[256,{"v":82.0531,"d":"82.05310"},"C4H6N2","1-methylimidazole",null,10.634776923708518,null,null,"Metacyc",{"$nulls":5},"CPD-11021",{"$nulls":3},"MCTWTZJPVLRJOU-UHFFFAOYSA-N"]
[257,83.04835,"C3H5N3","5-Aminoimidazole",null,13.129074387959374,"TBR","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Purine metabolism","tbr00230+C05239","C05239",null,"HMDB03929","AMINO-IMIDAZOLE","4919-03-03",2033,6989]
[258,83.04835,"C3H5N3","4-aminoimidazole",null,13.103283609505322,null,"Nucleotide Metabolism","Metacyc","purine degradation III (anaerobic) __ purine degradation II (anaerobic)",{"$nulls":4},"CPD-54",{"$nulls":3},"QRZMXADUXZADTF-UHFFFAOYSA-N"]
[259,{"v":83.0735,"d":"83.07350"},"C5H9N","Piperideine",null,16.598362454043066,"TBR","Amino Acid Metabolism","KEGG_Metacyc","Lysine degradation__Alkaloid biosynthesis II","tbr00310+C06181","C06181",null,null,"CPD-11764",null,8237,null,"DWKUKQRKVCMOLP-UHFFFAOYSA-N"]
[260,{"v":83.0735,"d":"83.07350"},"C5H9N","1-Methylpyrrolinium",null,18.658769506560233,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Nicotinate and nicotinamide metabolism__Alkaloid biosynthesis II","tbr00760+C06178","C06178",null,null,"CPD-7994",null,647,null,"FDWZAOGDOVQOLD-UHFFFAOYSA-N"]
[261,{"v":83.0735,"d":"83.07350"},"C5H9N","2-methylbutyronitrile",null,6.38892522660953,null,null,"Metacyc","lotaustralin biosynthesis __ superpathway of linamarin and lotaustralin biosynthesis",{"$nulls":4},"CPD-10275",{"$nulls":3},"RCEJCSULJQNRQQ-UHFFFAOYSA-N"]
[262,{"v":83.0735,"d":"83.07350"},"C5H9N","valeronitrile",null,6.301327025852292,null,null,"Metacyc",{"$nulls":5},"CPD-8862",{"$nulls":3},"RFFFKMOABOFIDF-UHFFFAOYSA-N"]
[263,83.95336,"CH2Cl2","Dichloromethane",null,6.711385968816767,null,"Xenobiotics Drugs etc","KEGG_Metacyc","carbon tetrachloride degradation I",null,"C02271",null,null,"CPD-681","75-09-2",4504,null,"YMWUJEATGCHHMB-UHFFFAOYSA-N"]
[264,83.96142,"HO3Cl","Chlorate",null,7.911210580010008,null,null,"KEGG_Metacyc_HMDB",null,null,"C01485",null,"HMDB02036","CHLORATE","7790-93-4",3607,null,"XTEGARKTQYYJKE-UHFFFAOYSA-N"]
[266,84.02113,"C4H4O2","3-Butynoate",null,7.702513829334931,"TBR","Carbohydrate Metabolism","KEGG","Butanoate metabolism","tbr00650+C06144","C06144",{"$nulls":3},"2345-51-9",null,null,"KKAHGSQLSTUDAV-UHFFFAOYSA-N"]
[265,84.02113,"C4H4O2","4-Hydroxy-2-butynal",null,7.894079998900083,null,null,"KEGG_Metacyc",null,null,"C02648",null,null,"4-HYDROXY-2-BUTYNAL",null,1835,null,"QAPQYLWHUDXNHY-UHFFFAOYSA-N"]
[267,84.03236,"C3H4N2O","Imidazolone",null,16.28742743397602,"TBR","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Purine metabolism","tbr00230+C06195","C06195",null,"HMDB04363","CPD-60",null,2083,7054,"CAAMSDWKXXPUJR-UHFFFAOYSA-N"]
[268,{"v":84.0436,"d":"84.04360"},"C2H4N4","3-Amino-1,2,4-triazole",null,8.951282775353214,null,null,"KEGG_Metacyc",null,null,"C11261",null,null,"CPD0-1491","61-82-5",1448,null,"KLSJWNVTNUYHDU-UHFFFAOYSA-N"]
[269,84.05752,"C5H8O","3-Methylbut-2-enal",null,6.7497051475395615,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc_HMDB","Zeatin biosynthesis","tbr00908+C07330","C07330",null,"HMDB12157","PRENAL","107-86-8",1594,null,"SEPQTYODOKLVSB-UHFFFAOYSA-N"]
[270,84.05752,"C5H8O","Cyclopentanone",null,6.901071562383225,null,null,"KEGG_Metacyc",null,null,"C00557",null,null,"CYCLOPENTANONE","120-92-3",4023,null,"BGTOWKSIORTVQH-UHFFFAOYSA-N"]
[271,84.05752,"C5H8O","Methylpropenylketone",null,6.569916565112428,null,null,"HMDB",{"$nulls":4},"HMDB01184",{"$nulls":4},"LABTWGUMFABVFG-ONEGZZNKSA-N"]
[272,{"v":84.0939,"d":"84.09390"},"C6H12","Cyclohexane",null,5.866744864911118,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","tbr00930+C11249","C11249",null,null,"CPD-8923","110-82-7",29005,null,"XDTMQSROBMDMFD-UHFFFAOYSA-N"]
[273,84.91179,"[Rb]+","Rubidium",{"$nulls":4},"Metacyc_HMDB",{"$nulls":4},"HMDB01327","RB+",null,49847,null,"NCCSSGKUIKYAJD-UHFFFAOYSA-N"]
[274,85.05276,"C4H7NO","Acetone cyanohydrin",null,7.932428854013564,"TBR",null,"KEGG_Metacyc","linamarin degradation __ superpathway of linamarin and lotaustralin biosynthesis __ linamarin biosynthesis",null,"C02659",null,null,"2-HYDROXY-2-METHYLPROPANENITRILE","75-86-5",2399,null,"MWFMGBPGAXYFAR-UHFFFAOYSA-N"]
[275,85.05276,"C4H7NO","2-Pyrrolidinone",null,8.625358896240533,null,null,"HMDB",{"$nulls":4},"HMDB02039",null,"872-50-4",7307,6452,"HNJBEVLQSNELDL-UHFFFAOYSA-N"]
[276,85.08915,"C5H11N","Piperidine",null,15.949764398289823,null,null,"KEGG_Metacyc","piperine biosynthesis",null,"C01746",null,null,"PIPERIDINE","110-89-4",8238,null,"NQRYJNQNLNOLGT-UHFFFAOYSA-N"]
[277,86.03678,"C4H6O2","Diacetyl",null,7.234202093889539,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Butanoate metabolism","tbr00650+C00741","C00741",null,"HMDB03407","DIACETYL","431-03-8",4479,6921,"QSJXEFYPDANLFS-UHFFFAOYSA-N"]
[278,86.03678,"C4H6O2","2-Butenoate",null,6.894058341806014,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Fatty Acids and Conjugates",null,"C01771","LMFA01030194","HMDB10720","CROTONATE","3724-65-0",1027,null,"LDHQCZJRKDOVOX-NSCUHMNNSA-N"]
[279,86.03678,"C4H6O2","[FA (4:0)] 3-butenoic acid",null,6.944119356675669,null,"Lipids: Fatty Acyls","Metacyc_Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030004",null,"VINYL-ACETATE","625-38-7",35900,null,"PVEOYINWKBTPIZ-UHFFFAOYSA-N"]
[280,86.03678,"C4H6O2","2-Butyne-1,4-diol",null,8.345913461844201,null,null,"KEGG_Metacyc",null,null,"C02497",null,null,"2-BUTYNE-14-DIOL","110-65-6",1028,null,"DLDJFQGPPSQZKI-UHFFFAOYSA-N"]
[281,86.03678,"C4H6O2","1,4-Lactone",null,7.690670806235985,null,null,"KEGG_HMDB",null,null,"C01770",null,"HMDB00549",null,null,18937,5533,"YEJRWHAVMIAJKC-UHFFFAOYSA-N"]
[282,86.03678,"C4H6O2","Cyclopropanecarboxylate",null,7.191670911388972,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Benzoate degradation via CoA ligation","tbr00632+C16267","C16267",{"$nulls":3},"1759-53-1",null,null,"YMGUBTXCNDTFJI-UHFFFAOYSA-N"]
[283,86.03678,"C4H6O2","Oxolan-3-one",null,7.981039277311989,null,null,"HMDB",{"$nulls":4},"HMDB02523",{"$nulls":3},6710,"JLPJFSCQKHRSQR-UHFFFAOYSA-N"]
[284,86.07316,"C5H10O","Pentan-2-one",null,6.409616697964782,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Oxygenated hydrocarbons",null,"C01949","LMFA12000003",null,"PENTAN-2-ONE","107-87-9",7978,36779,"XNLICIUVMPYHGG-UHFFFAOYSA-N"]
[285,86.07316,"C5H10O","3-Methylbutanal",null,6.543557982501927,null,null,"KEGG_Metacyc_HMDB","leucine degradation III",null,"C07329",null,"HMDB06478","CPD-7031","590-86-3",1595,null,"YGHRJJRRZDOVPD-UHFFFAOYSA-N"]
[286,86.07316,"C5H10O","2-Methylbutanal",null,6.370826978773163,null,null,"KEGG_Metacyc","isoleucine degradation II",null,"C02223",null,null,"METHYLBUT-CPD","96-17-3",1200,null,"BYGQBDHUGHBGMD-UHFFFAOYSA-N"]
[287,86.07316,"C5H10O","Prenol",null,6.953697944354952,null,null,"KEGG_Metacyc",null,null,"C01390",null,null,"PRENOL","556-82-1",8392,null,"ASUAYTHWZCLXAN-UHFFFAOYSA-N"]
[288,86.07316,"C5H10O","Cyclopentanol",null,7.1502031231961265,null,null,"KEGG_Metacyc",null,null,"C02020",null,null,"CYCLOPENTANOL","96-41-3",4022,null,"XCIXKGXIYUWCLL-UHFFFAOYSA-N"]
[289,86.07316,"C5H10O","[FA (5:0)] pentan-3-one",null,6.245981540556465,null,"Lipids: Fatty Acyls","Lipidmaps","Oxygenated hydrocarbons",null,null,"LMFA12000001",{"$nulls":3},167841,null,"FDPIMTJIUBPUKL-UHFFFAOYSA-N"]
[290,86.07316,"C5H10O","3-methyl-2-butanone",null,6.501336859804074,null,null,"Metacyc",{"$nulls":5},"CPD0-1307",{"$nulls":3},"SYBYTAAJFKOIEJ-UHFFFAOYSA-N"]
[291,86.07316,"C5H10O","trimethylacetaldehyde",null,6.45442290735736,null,null,"Metacyc",{"$nulls":5},"CPD0-1678",{"$nulls":3},"FJJYHTVHBVXEEQ-UHFFFAOYSA-N"]
[292,86.07316,"C5H10O","pentanal",null,6.283892412836941,null,null,"Metacyc",{"$nulls":5},"CPD-9053",{"$nulls":3},"HGBOYTHUEUWSSQ-UHFFFAOYSA-N"]
[293,{"v":86.0844,"d":"86.08440"},"C4H10N2","Piperazine",null,45.868375268653146,null,"Xenobiotics Drugs etc","IntStd_KEGG_Metacyc",null,null,"C07973",null,null,"PIPERAZINE","110-85-0",8235,null,"GLUUGHFHXGJENI-UHFFFAOYSA-N"]
[294,86.10955,"C6H14","n-Hexane",null,5.358739909645466,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Hydrocarbons",null,"C11271","LMFA11000007",null,"CPD-9288","110-54-3",10606,36775,"VLKZOEOYAKHREP-UHFFFAOYSA-N"]
[295,87.03203,"C3H5NO2","2-Aminoacrylate",null,15.853893486738455,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Cysteine metabolism","tbr00270+C02218","C02218",null,"HMDB03609","2-AMINOACRYLATE",null,1013,null,"UQBOJOOOTLPNST-UHFFFAOYSA-N"]
[296,87.03203,"C3H5NO2","2-Oxazolidinone",null,8.347855795754384,null,null,"KEGG",null,null,"C06695",{"$nulls":3},"497-25-6",null,null,"IZXIZTKNFFYFOF-UHFFFAOYSA-N"]
[297,87.03203,"C3H5NO2","aminoacrylate",null,15.075456143521661,null,null,"Metacyc",{"$nulls":5},"CPD0-2339"]
[298,87.06841,"C4H9NO","4-Aminobutanal",null,17.705929728413935,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__beta-Alanine metabolism","tbr00330+C00555","C00555",null,"HMDB01080","4-AMINO-BUTYRALDEHYDE","4390-05-0",1785,3225,"DZQLQEYLEYWJIB-UHFFFAOYSA-N"]
[299,87.06841,"C4H9NO","2-Methylpropanal oxime",null,7.7468399875806435,null,null,"KEGG_Metacyc","superpathway of linamarin and lotaustralin biosynthesis __ linamarin biosynthesis",null,"C03219",null,null,"2-METHYLPROPANAL-OXIME","151-00-8",1210,null,"SYJPAKDNFZLSMV-HWKANZROSA-N"]
[300,87.06841,"C4H9NO","Morpholine",null,19.923005611228454,null,null,"KEGG_Metacyc",null,null,"C14452",null,null,"MORPHOLINE","110-91-8",34856,null,"YNAVUWVOSKDBBP-UHFFFAOYSA-N"]
[301,87.06841,"C4H9NO","butyramide",null,7.366122598737558,null,null,"Metacyc",{"$nulls":5},"BUTYRAMIDE",null,50724,null,"DNSISZSEWVHGLH-UHFFFAOYSA-N"]
[302,87.06841,"C4H9NO","N,N-dimethylacetamide",null,8.496393299858216,null,null,"Metacyc",{"$nulls":5},"CPD0-1232",{"$nulls":3},"FXHOOIRPVKKKFG-UHFFFAOYSA-N"]
[303,87.06841,"C4H9NO","N-isopropylformamide",null,7.779467808029651,null,null,"Metacyc",{"$nulls":5},"CPD-11435"]
[304,87.06841,"C4H9NO","(Z)-2-methylpropanal-oxime",null,7.7468399875806435,null,null,"Metacyc","superpathway of linamarin and lotaustralin biosynthesis __ linamarin biosynthesis",{"$nulls":4},"CPD-4861",{"$nulls":3},"SYJPAKDNFZLSMV-HYXAFXHYSA-N"]
[305,87.06841,"C4H9NO","3-pyrrolidinol",null,22.904699975440728,null,null,"Metacyc",{"$nulls":5},"CPD-7387",{"$nulls":3},"JHHZLHWJQPUNKB-UHFFFAOYSA-N"]
[306,87.06841,"C4H9NO","ethylacetimidate",null,15.868796166021463,null,null,"Metacyc",{"$nulls":5},"ETHYLACETIMIDATE",{"$nulls":3},"JMIAPORGEDIDLT-UHFFFAOYSA-O"]
[307,87.06841,"C4H9NO","isobutyramide",null,7.494266106071681,null,null,"Metacyc",{"$nulls":5},"ISOBUTYRAMIDE","563-83-7",null,null,"WFKAJVHLWXSISD-UHFFFAOYSA-N"]
[308,{"v":87.1048,"d":"87.10480"},"C5H13N","3-Methylbutanamine",null,13.081032811208265,null,null,"KEGG",null,null,"C02640",{"$nulls":3},"107-85-7",null,null,"BMFVGAAISNGQNM-UHFFFAOYSA-N"]
[309,{"v":87.1048,"d":"87.10480"},"C5H13N","n-amylamine",null,12.15397253801675,null,null,"Metacyc",{"$nulls":5},"CPD-3681","110-58-7",null,null,"DPBLXKKOBLCELK-UHFFFAOYSA-O"]
[310,87.90561,"[Sr]2+","Strontium",null,13.430342242761473,null,null,"HMDB",null,null,"C13884",null,"HMDB03642","CPD-8886","7440-24-6",33324,null,"PWYYWQHXAPXYMF-UHFFFAOYSA-N"]
[311,87.90701,"FeS","[FeS] iron-sulfur cluster",null,7.1124345202448715,null,null,"Metacyc",{"$nulls":5},"CPD-5",{"$nulls":3},"MBMLMWLHJBBADN-UHFFFAOYSA-N"]
[312,88.01605,"C3H4O3","Pyruvate",6.73,7.998341199153562,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Glycolysis / Gluconeogenesis__Citrate cycle (TCA cycle)__Pentose phosphate pathway__Ascorbate and aldarate metabolism__Biosynthesis of steroids__Alanine and aspartate metabolism__Glycine, serine and threonine metabolism","tbr00010+C00022","C00022","LMFA01060077","HMDB00243","PYRUVATE","127-17-3",8685,117,"LCTONWCANYUPML-UHFFFAOYSA-N"]
[313,88.01605,"C3H4O3","3-Oxopropanoate",null,8.019172202134328,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Inositol metabolism__Alanine and aspartate metabolism__beta-Alanine metabolism__Propanoate metabolism__3-Chloroacrylic acid degradation","tbr00052+C00222","C00222",null,"HMDB11111","MALONATE-S-ALD","926-61-4",1651,null,"OAKURXIZZOAYBC-UHFFFAOYSA-N"]
[314,88.01605,"C3H4O3","3-Hydroxypropenoate",null,7.8763913105781445,null,null,"KEGG_Metacyc",null,null,"C12069",null,null,"CPD-1135",{"$nulls":3},"ZJKIBABOSPFBNO-OWOJBTEDSA-N"]
[315,88.03467,"C4H8S","tetrahydrothiophene",null,6.617703499052233,null,null,"Metacyc",{"$nulls":5},"TETRAHYDROTHIOPHENE","110-01-0",48458,null,"RAOIDOHSFRTOEL-UHFFFAOYSA-N"]
[316,88.05243,"C4H8O2","Butanoic acid",null,6.699838697975078,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Butanoate metabolism","tbr00650+C00246","C00246","LMFA01010004","HMDB00039","BUTYRIC_ACID","107-92-6",30772,107,"FERIUCNNQQJTOY-UHFFFAOYSA-N"]
[318,88.05243,"C4H8O2","(R)-Acetoin",null,7.841148080345525,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Butanoate metabolism__C5-Branched dibasic acid metabolism","tbr00650+C00810","C00810",null,"HMDB03243","CPD-10353","513-86-0",335,103,"ROWKJAVDOGWPAT-GSVOUGTGSA-N"]
[319,88.05243,"C4H8O2","(S)-Acetoin",null,7.841148080345525,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Butanoate metabolism","tbr00650+C01769","C01769",null,"HMDB03243","CPD-255",null,412,null,"ROWKJAVDOGWPAT-UHFFFAOYSA-N"]
[317,88.05243,"C4H8O2","2-Methylpropanoate",null,6.810196708414802,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Biphenyl degradation","tbr00621+C02632","C02632","LMFA01020071","HMDB01873","ISOBUTYRATE","79-31-2",1212,106,"KQNPFQTWMSNSAP-UHFFFAOYSA-N"]
[320,88.05243,"C4H8O2","Ethyl acetate",null,7.132508823014021,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C00849",null,null,"ETHYLACETATE","141-78-6",2389,null,"XEKOWRVHYACXOJ-UHFFFAOYSA-N"]
[321,88.05243,"C4H8O2","1,4-Dioxane",null,7.938199675576074,null,null,"KEGG_Metacyc",null,null,"C14440",null,null,"CPD0-1682","123-91-1",34064,null,"RYHBNJHYFVUHQT-UHFFFAOYSA-N"]
[322,88.05243,"C4H8O2","D-(-)-3-hydroxybutyrate",null,8.023946062172861,null,null,"Metacyc",{"$nulls":5},"CPD-8445",{"$nulls":3},"HSJKGGMUJITCBW-SCSAIBSYSA-N"]
[323,88.06366,"C3H8N2O","N,N'-Dimethylurea",null,9.204064094526117,null,"Biosynthesis of Secondary Metabolites","KEGG","Caffeine metabolism","tbr00232+C16364","C16364",{"$nulls":3},"96-31-1",null,null,"MGJKQDOBUOMPEZ-UHFFFAOYSA-N"]
[324,88.06366,"C3H8N2O","alaninamide",null,22.863148153320047,null,null,"Metacyc",{"$nulls":5},"CPD-7692",{"$nulls":3},"HQMLIDZJXVVKCW-UHFFFAOYSA-O"]
[325,88.06366,"C3H8N2O","&beta;-alanine amide",null,23.39030318030284,null,null,"Metacyc",{"$nulls":5},"CPD-8981"]
[326,88.08882,"C5H12O","3-Methylbutanol",null,6.582287275188067,null,null,"KEGG_Metacyc_HMDB","leucine degradation III",null,"C07328",null,"HMDB06007","CPD-7032","123-51-3",1597,null,"PHTQWCKDNZKARW-UHFFFAOYSA-N"]
[327,88.08882,"C5H12O","Methyl tert-butyl ether",null,6.619038084824021,null,null,"KEGG",null,null,"C11344",{"$nulls":3},"1634-04-4",6860,null,"BZLVMXJERCGZMT-UHFFFAOYSA-N"]
[328,88.08882,"C5H12O","2-methylbutanol",null,6.527013119837108,null,null,"Metacyc","isoleucine degradation II",{"$nulls":4},"CPD-7033",null,48945,null,"QPRQEDXDYOZYLA-UHFFFAOYSA-N"]
[329,88.08882,"C5H12O","n-pentanol",null,6.318667152441126,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB13036","PENTANOL","71-41-0",44884,null,"AMQJEAYHLZJPGS-UHFFFAOYSA-N"]
[330,88.10005,"C4H12N2","Putrescine",35.92,53.04851481188396,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__Glutathione metabolism__Alkaloid biosynthesis II","tbr00330+C00134","C00134",null,"HMDB01414","PUTRESCINE","110-60-1",8650,3226,"KIDHWZJUCRJVML-UHFFFAOYSA-N"]
[331,89.01129,"C2H3NO3","Oxamate",null,10.116437608611344,null,null,"KEGG_Metacyc","allantoin degradation IV (anaerobic)",null,"C01444",null,null,"OXAMATE","471-47-6",7818,null,"SOWBFZRMHSNYGE-UHFFFAOYSA-N"]
[332,89.04768,"C3H7NO2","L-Alanine",18.51,15.672160235057058,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Alanine and aspartate metabolism__Cysteine metabolism__Taurine and hypotaurine metabolism__Selenoamino acid metabolism__D-Alanine metabolism__Carbon fixation__Reductive carboxylate cycle (CO2 fixation)","tbr00250+C00041","C00041",null,"HMDB00161","L-ALPHA-ALANINE","56-41-7",6171,11,"QNAYBMKLOCPYGJ-REOHCLBHSA-N"]
[333,89.04768,"C3H7NO2","beta-Alanine",null,18.28568182180765,"Trypanocyc_TBR","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism__Alanine and aspartate metabolism__beta-Alanine metabolism__Propanoate metabolism__Pantothenate and CoA biosynthesis","tbr00240+C00099","C00099",null,"HMDB00056","B-ALANINE","107-95-9",10343,36,"UCMIRNVEIXFBKS-UHFFFAOYSA-N"]
[334,89.04768,"C3H7NO2","D-Alanine",null,15.672160235057058,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Alanine and aspartate metabolism__D-Alanine metabolism__Peptidoglycan biosynthesis__Vitamin B6 metabolism","tbr00250+C00133","C00133",null,"HMDB01310","D-ALANINE","338-69-2",4087,null,"QNAYBMKLOCPYGJ-UWTATZPHSA-N"]
[335,89.04768,"C3H7NO2","Sarcosine",null,15.865389715809311,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Arginine and proline metabolism","tbr00260+C00213","C00213",null,"HMDB00271","SARCOSINE","107-97-1",9029,51,"FSYKKLYZXJSNPZ-UHFFFAOYSA-N"]
[336,89.04768,"C3H7NO2","Urethane",null,7.514939179337436,null,null,"KEGG_Metacyc",null,null,"C01537",null,null,"URETHAN","51-79-6",9892,null,"JOYRKODLDBILNP-UHFFFAOYSA-N"]
[337,89.04768,"C3H7NO2","2-Nitropropane",null,7.926005892899068,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","2-nitropropane degradation",null,"C02116",null,null,"CPD-244","79-46-9",1226,null,"FGLBSLMDCBOPQK-UHFFFAOYSA-N"]
[338,89.04768,"C3H7NO2","HMMF",null,9.130422475030047,null,null,"KEGG",null,null,"C11488",{"$nulls":3},"20546-32-1",null,null,"KOCFTADHOAAXFC-UHFFFAOYSA-N"]
[339,89.04768,"C3H7NO2","1-nitropropane",null,7.573209178098644,null,null,"Metacyc",{"$nulls":5},"CPD-8127",{"$nulls":3},"JSZOAYXJRCEYSX-UHFFFAOYSA-N"]
[340,89.04768,"C3H7NO2","glycine methyl ester",null,19.09841417880496,null,null,"Metacyc",{"$nulls":5},"CPD-9383",{"$nulls":3},"KQSSATDQUYCRGS-UHFFFAOYSA-N"]
[341,89.05891,"C2H7N3O","N-(Aminomethyl)urea",null,25.805146495186147,null,null,"KEGG",null,null,"C06383",{"$nulls":4},7094,null,"CKLDBLDTILPFHV-UHFFFAOYSA-N"]
[342,89.08406,"C4H11NO","N-dimethylethanolamine",null,19.388569789198044,null,null,"Metacyc","superpathway of choline biosynthesis __ choline biosynthesis II",{"$nulls":4},"CPD-5602",{"$nulls":3},"UEEJHVSXFDXPFK-UHFFFAOYSA-O"]
[343,89.98724,"C3H3OCl","cis-3-Chloroallyl aldehyde",null,6.990207462326409,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG","3-Chloroacrylic acid degradation","tbr00641+C16348","C16348",{"$nulls":6},"ZSOPPQGHWJVKJB-UPHRSURJSA-N"]
[344,89.98724,"C3H3OCl","3-Chloroallyl aldehyde",null,6.990207462326409,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG","3-Chloroacrylic acid degradation","tbr00641+C06613","C06613",{"$nulls":6},"ZSOPPQGHWJVKJB-OWOJBTEDSA-N"]
[345,89.99531,"C2H2O4","Oxalate",null,10.519192655128553,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Glyoxylate and dicarboxylate metabolism","tbr00630+C00209","C00209","LMFA01170031","HMDB02329","OXALATE","144-62-7",7811,113,"MUBZPKHOEPUJKR-UHFFFAOYSA-N"]
[346,90.01394,"C3H6OS","Propanethial S-oxide",null,6.640376513813455,null,null,"KEGG_Metacyc","isoalliin degradation",null,"C08389",null,null,"CPD-9305","32157-29-2",null,null,"BAZSXBOAXJLRNH-UHFFFAOYSA-N"]
[347,90.01394,"C3H6OS","allylsulfenate",null,6.533851141689032,null,null,"Metacyc","alliin degradation",{"$nulls":4},"CPD-9273",{"$nulls":3},"WLHNIAVMSNXYHO-UHFFFAOYSA-N"]
[348,90.01394,"C3H6OS","1-propenylsulfenate",null,6.680575823810639,null,null,"Metacyc","isoalliin degradation",{"$nulls":4},"CPD-9304",{"$nulls":3},"MJPOWQTYEJVYKF-NSCUHMNNSA-N"]
[349,{"v":90.0317,"d":"90.03170"},"C3H6O3","(R)-Lactate",null,8.363596394540028,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Pyruvate metabolism","tbr00620+C00256","C00256","LMFA01050002","HMDB01311","D-LACTATE","10326-41-7",341,6150,"JVTAAEKCZFNVCJ-UWTATZPHSA-N"]
[352,{"v":90.0317,"d":"90.03170"},"C3H6O3","Glycerone",null,9.383094843965225,"Trypanocyc_TBR","Lipid Metabolism","KEGG_Metacyc_HMDB","Glycerolipid metabolism__Methane metabolism","tbr00561+C00184","C00184",null,"HMDB01882","DIHYDROXYACETONE","96-26-4",5453,3227,"RXKJFZQQPQGTFL-UHFFFAOYSA-N"]
[353,{"v":90.0317,"d":"90.03170"},"C3H6O3","(S)-Lactate",null,8.363596394540028,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Glycolysis / Gluconeogenesis__Pyruvate metabolism__Propanoate metabolism__Styrene degradation","tbr00010+C00186","C00186",null,"HMDB00190","L-LACTATE","79-33-4",422,116,"JVTAAEKCZFNVCJ-REOHCLBHSA-N"]
[354,{"v":90.0317,"d":"90.03170"},"C3H6O3","D-Glyceraldehyde",null,9.605989774672011,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc","Fructose and mannose metabolism__Glycerolipid metabolism","tbr00051+C00577","C00577",null,null,"GLYCERALD","453-17-8",4186,null,"MNQZXJOMYWMBOU-VKHMYHEASA-N"]
[350,{"v":90.0317,"d":"90.03170"},"C3H6O3","Glyceraldehyde",null,9.605989774672011,"Trypanocyc","Lipid Metabolism","KEGG_Metacyc_HMDB","GlycerolipidMetabolism",null,"C02154",null,"HMDB01051","CPD0-1551","367-47-5",5445,4176,"MNQZXJOMYWMBOU-UHFFFAOYSA-N"]
[351,{"v":90.0317,"d":"90.03170"},"C3H6O3","3-Hydroxypropanoate",null,8.434172493016378,"TBR","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","beta-Alanine metabolism__Propanoate metabolism","tbr00410+C01013","C01013","LMFA01050003","HMDB00700","3-HYDROXY-PROPIONATE","503-66-2",1553,5668,"ALRHLSYJTWAHJZ-UHFFFAOYSA-N"]
[355,90.04293,"C2H6N2O2","Methylazoxymethanol",null,14.491370741866186,null,null,"KEGG_Metacyc",null,null,"C02390",null,null,"CPD-2421","590-96-5",6868,null,"BJNBRIBHKLJMAG-ARJAWSKDSA-N"]
[356,90.04293,"C2H6N2O2","N-(Hydroxymethyl)urea",null,10.20273253527105,null,null,"KEGG_Metacyc",null,null,"C06384",null,null,"N-HYDROXYMETHYLUREA","1000-82-4",7097,null,"VGGLHLAESQEWCR-UHFFFAOYSA-N"]
[357,90.05032,"C4H10S","Diethyl sulfide",null,6.116231315098632,null,null,"KEGG",null,null,"C02272",{"$nulls":3},"352-93-2",4526,null,"LJSQFQKUNVCTIA-UHFFFAOYSA-N"]
[358,90.06808,"C4H10O2","(R,R)-Butane-2,3-diol",null,8.206438041490323,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Butanoate metabolism","tbr00650+C03044","C03044",null,"HMDB03156","BUTANEDIOL","24347-58-8",357,104,"OWBTYPJTUOEWEK-QWWZWVQMSA-N"]
[359,90.06808,"C4H10O2","(S,S)-Butane-2,3-diol",null,8.206438041490323,"TBR","Carbohydrate Metabolism","KEGG_Metacyc","Butanoate metabolism","tbr00650+C03046","C03046",null,null,"CPD-346","19132-06-0",445,null,"OWBTYPJTUOEWEK-IMJSIDKUSA-N"]
[360,90.06808,"C4H10O2","2-Ethoxyethanol",null,7.441452783927767,null,null,"KEGG",null,null,"C14687",{"$nulls":3},"110-80-5",34272,null,"ZNQVEEAIQZEUHB-UHFFFAOYSA-N"]
[361,90.06808,"C4H10O2","tertiary butyl hydroperoxide",null,6.837242351660684,null,null,"Metacyc",{"$nulls":5},"BUTYL-HYDROPEROXIDE",{"$nulls":3},"CIHOLLKRGTVIJN-UHFFFAOYSA-N"]
[362,90.06808,"C4H10O2","(R,S)-2,3-butanediol",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12004"]
[363,90.06808,"C4H10O2","1,2-butanediol",null,7.828440748195765,null,null,"Metacyc",{"$nulls":5},"CPD-12010",{"$nulls":3},"BMRWNKZVCUKKSR-UHFFFAOYSA-N"]
[364,90.07931,"C3H10N2O","DL-1,3-diaminopropan-2-ol",null,78.09549942287298,null,null,"Metacyc",{"$nulls":5},"CPD0-1258",{"$nulls":3},"UYBWIEGTWASWSR-UHFFFAOYSA-P"]
[365,90.07931,"C3H10N2O","N4-hydroxy-1-aminopropane",null,28.696952226936215,null,null,"Metacyc","rhizobactin 1021 biosynthesis",{"$nulls":4},"CPD-1022",{"$nulls":3},"ANASLDNQNLOBFE-UHFFFAOYSA-O"]
[366,{"v":90.9728,"d":"90.97280"},"CHNO2S","cyanosulfurous acid anion",null,8.8225208566144,null,null,"HMDB",{"$nulls":4},"HMDB12916"]
[367,91.02694,"C2H5NO3","carboxymethoxylamine",null,12.816083451170739,null,null,"Metacyc",{"$nulls":5},"CARBOXYMETHOXYLAMINE","645-88-5",null,null,"NQRKYASMKDDGHT-UHFFFAOYSA-M"]
[368,91.02694,"C2H5NO3","2-nitroethanol",null,9.607032151248799,null,null,"Metacyc",{"$nulls":5},"CPD-8149",{"$nulls":3},"UGXHCASBUYZZDN-UHFFFAOYSA-N"]
[369,91.06333,"C3H9NO2","3-Aminopropane-1,2-diol",null,25.127070810505053,null,null,"KEGG_Metacyc",null,null,"C06057",null,null,"3-AMINO-12-PROPANEDIOL",{"$nulls":3},"KQIGMPWTAHJUMN-VKHMYHEASA-N"]
[370,91.06333,"C3H9NO2","serinol",null,25.127075007251545,null,null,"Metacyc",{"$nulls":5},"CPD-9382","534-03-2",295310,null,"KJJPLEZQSCZCKE-UHFFFAOYSA-O"]
[371,{"v":91.9932,"d":"91.99320"},"C2H4O2S","Thioglycolate",null,7.808980356170117,null,null,"KEGG_Metacyc",null,null,"C02086",null,null,"THIOGLYCOLATE","68-11-1",9554,null,"CWERGRDVMFNCDR-UHFFFAOYSA-N"]
[372,92.00289,"C3H5OCl","trans-3-Chloro-2-propene-1-ol",null,7.204478656500731,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG","3-Chloroacrylic acid degradation","tbr00641+C06611","C06611",{"$nulls":4},10710,null,"HJGHXDNIPAWLLE-OWOJBTEDSA-N"]
[373,92.00289,"C3H5OCl","cis-3-Chloro-2-propene-1-ol",null,7.204478656500731,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG","3-Chloroacrylic acid degradation","tbr00641+C06612","C06612",{"$nulls":4},10473,null,"HJGHXDNIPAWLLE-UPHRSURJSA-N"]
[374,92.00289,"C3H5OCl","Epichlorohydrin",null,6.998306375566626,null,null,"KEGG",null,null,"C14449",{"$nulls":3},"106-89-8",34737,null,"BRLQWZUYTZBJKN-UHFFFAOYSA-N"]
[375,92.02959,"C3H8OS","methylmercaptoethanol",null,7.223502938632009,null,null,"Metacyc",{"$nulls":5},"CPD-7677",{"$nulls":3},"WBBPRCNXBQTYLF-UHFFFAOYSA-N"]
[376,92.02959,"C3H8OS","mercapto-2-propanol",null,7.499741534697424,null,null,"Metacyc",{"$nulls":5},"CPD-7678",{"$nulls":3},"FETFXNFGOYOOSP-UHFFFAOYSA-N"]
[377,92.04735,"C3H8O3","Glycerol",10.12,10.007700223667102,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Galactose metabolism__Glycerolipid metabolism","tbr00052+C00116","C00116",null,"HMDB00131","GLYCEROL","56-81-5",5448,105,"PEDCQBHIVMGVHV-UHFFFAOYSA-N"]
[378,{"v":92.0626,"d":"92.06260"},"C7H8","Toluene",null,5.959879072835271,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation__Benzoate degradation via CoA ligation","tbr00622+C01455","C01455",null,null,"TOLUENE","108-88-3",9624,null,"YXFVVABEGXRONW-UHFFFAOYSA-N"]
[379,92.97069,"CH3NS2","sodium diethyldithiocarbamate",null,7.776109823751693,null,null,"Metacyc",{"$nulls":5},"DIETHYLDITHIOCARBAMATE",{"$nulls":3},"DKVNPHBNOWQYFE-UHFFFAOYSA-M"]
[380,93.05785,"C6H7N","Aniline",null,9.741784111944144,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Naphthalene and anthracene degradation","tbr00626+C00292","C00292",null,"HMDB03012","ANILINE","62-53-3",2732,489,"PAYRUJLWNCNPSJ-UHFFFAOYSA-N"]
[381,93.05785,"C6H7N","N-Methylpyridinium",null,17.700310766485444,null,null,"KEGG_Metacyc",null,null,"C02724",null,null,"CPD-393",null,7324,null,"PQBAWAQIRZIWIV-UHFFFAOYSA-N"]
[382,93.05785,"C6H7N","2-Methylpyridine",null,10.622638576156936,null,null,"KEGG",null,null,"C14447",{"$nulls":3},"109-06-8",34297,null,"BSKHPKMHTQYZBB-UHFFFAOYSA-N"]
[383,93.92275,"Cl2Mg","MgCl2",null,8.56574907242737,null,null,"KEGG_Metacyc",null,null,"C07755",null,null,"MGCL2",{"$nulls":3},"TWRXJAOTZQYOKJ-UHFFFAOYSA-L"]
[384,93.93771,"C2Cl2","Dichloroacetylene",null,6.520431384564702,null,null,"KEGG",null,null,"C11089",{"$nulls":3},"7572-29-4",null,null,"ZMJOVJSTYLQINE-UHFFFAOYSA-N"]
[385,93.94181,"CH3Br","methyl bromide",null,6.916807780175346,null,null,"Metacyc",{"$nulls":5},"CPD-12221",{"$nulls":3},"GZUXJHMPEANEGY-UHFFFAOYSA-N"]
[386,93.98216,"C2H3O2Cl","Chloroacetic acid",null,7.670600959224933,"Trypanocyc_TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","gamma-Hexachlorocyclohexane degradation__1,2-Dichloroethane degradation__Metabolism of xenobiotics by cytochrome P450","tbr00361+C06755","C06755",null,null,"CHLOROACETIC-ACID","79-11-8",3622,null,"FOCAUTSVDIKZOP-UHFFFAOYSA-N"]
[387,93.99109,"C2H6S2","Dimethyl disulfide",null,6.501336859787892,null,null,"KEGG_HMDB",null,null,"C08371",null,"HMDB05879",null,"624-92-0",4608,null,"WQOXQRCZOLPYPM-UHFFFAOYSA-N"]
[388,94.00885,"C2H6O2S","Sulfonylbismethane",null,9.463041199982051,null,null,"KEGG_Metacyc_HMDB","dimethylsulfide degradation II (oxidation) __ superpathway of dimethylsulfone degradation __ dimethylsulfone degradation",null,"C11142",null,"HMDB04983","CPD-10437","67-71-0",9349,7236,"HHVIBTZHLRERCL-UHFFFAOYSA-N"]
[389,94.04187,"C6H6O","Phenol",null,6.510812510639916,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Tyrosine metabolism__Naphthalene and anthracene degradation__Benzoate degradation via CoA ligation","tbr00350+C00146","C00146",null,"HMDB00228","PHENOL","108-95-2",8071,128,"ISWSIDIOOBJBQZ-UHFFFAOYSA-N"]
[390,94.04187,"C6H6O","Arene oxide",null,6.9645304530055,null,null,"KEGG",null,null,"C01782",{"$nulls":6},"WDFZWSZNOFELJY-UHFFFAOYSA-N"]
[391,{"v":94.0531,"d":"94.05310"},"C5H6N2","4-Aminopyridine",null,11.902836269933296,null,"Xenobiotics Drugs etc","KEGG",null,null,"C13728",{"$nulls":3},"504-24-5",34385,null,"NUKYPUAOHBNCPY-UHFFFAOYSA-N"]
[392,{"v":94.0531,"d":"94.05310"},"C5H6N2","glutaronitrile",null,7.235850956429058,null,null,"Metacyc",{"$nulls":5},"CPD-8864",{"$nulls":3},"ZTOMUSMDRMJOTH-UHFFFAOYSA-N"]
[393,95.03711,"C5H5NO","2-Hydroxypyridine",null,7.923170389365389,null,null,"KEGG_Metacyc",null,null,"C02502",null,null,"2-HYDROXYPYRIDINE","142-08-5",1172,null,"UBQKCCHYAOITMY-UHFFFAOYSA-N"]
[394,95.03711,"C5H5NO","pyridine-N-oxide",null,9.95922668236921,null,null,"Metacyc",{"$nulls":5},"CPD0-2087",{"$nulls":3},"ILVXOBCQQYKLDS-UHFFFAOYSA-N"]
[395,95.03711,"C5H5NO","3-hydroxypyridine",null,10.694395576186185,null,null,"Metacyc",{"$nulls":5},"CPD-12318",{"$nulls":3},"GRFNBEZIAWKNCO-UHFFFAOYSA-N"]
[396,95.94782,"CH4Se","Methaneselenol",null,7.458700014903203,"TBR","Amino Acid Metabolism","KEGG","Selenoamino acid metabolism","tbr00450+C05703","C05703",{"$nulls":6},"APKHDKJWSHYLEU-UHFFFAOYSA-N"]
[397,95.95336,"C2H2Cl2","trans-1,2-Dichloroethene",null,6.4006595150232695,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Tetrachloroethene degradation","tbr00625+C06791","C06791",null,null,"TRANS-12-DCE","540-59-0",10701,null,"KFUSEUYYWQURPO-OWOJBTEDSA-N"]
[398,95.95336,"C2H2Cl2","cis-1,2-Dichloroethene",null,6.4006595150232695,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Tetrachloroethene degradation","tbr00625+C06792","C06792",null,null,"DICHLOROETHENE","156-59-2",10455,null,"KFUSEUYYWQURPO-UPHRSURJSA-N"]
[399,95.95336,"C2H2Cl2","1,1-DCE",null,6.32399057095779,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Metabolism of xenobiotics by cytochrome P450","tbr00980+C14039","C14039",null,null,"11-DCE","75-35-4",34031,null,"LGXVIGDEPROXKC-UHFFFAOYSA-N"]
[400,95.96125,"[HPO4]2-","Hydrogenphosphate",null,12.446724195703135,null,null,"KEGG_HMDB",null,null,"C01293",null,"HMDB00973",{"$nulls":4},"NBIIXXVUZAFLBC-UHFFFAOYSA-L"]
[401,95.98812,"CH4O3S","Methanesulfonic acid",null,12.71010758559976,null,null,"KEGG_Metacyc","dimethylsulfide degradation II (oxidation) __ methanesulfonate degradation",null,"C11145",null,null,"CPD-3746","75-75-2",6813,null,"AFVFQIVMOAPDHO-UHFFFAOYSA-N"]
[402,95.99272,"[2Cu]HO4S","copper sulfate(aq)",null,17.214454830276125,null,null,"Metacyc",{"$nulls":5},"CUSO4",null,23414,null,"ARUVKPQLZAKDPS-UHFFFAOYSA-L"]
[403,95.99763,"CH5O3P","methylphosphonate",null,11.682188750972026,null,null,"Metacyc",{"$nulls":5},"CPD0-1068",{"$nulls":3},"YACKEPLHDIMKIO-UHFFFAOYSA-N"]
[404,96.02113,"C5H4O2","Protoanemonin",null,7.12931722948777,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","1,4-Dichlorobenzene degradation","tbr00627+C07090","C07090",null,null,"CPD-10640","108-28-1",8585,null,"RNYZJZKPGHQTJR-UHFFFAOYSA-N"]
[405,96.02113,"C5H4O2","Furfural",null,9.891971899356363,null,null,"KEGG_Metacyc","methanofuran biosynthesis",null,"C14279",null,null,"CPD-7643","98-01-1",null,null,"HYBBIBNJHNGZAN-UHFFFAOYSA-N"]
[406,96.02113,"C5H4O2","2-pyrone",null,7.137792894289568,null,null,"Metacyc",{"$nulls":5},"CPD-11706",null,37965]
[407,96.03753,"C6H5F","Fluorobenzene",null,6.166170215872798,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Fluorobenzoate degradation","tbr00364+C11272","C11272",null,null,"CPD-8871","462-06-6",5115,null,"PYLWMHQQBFSUBP-UHFFFAOYSA-N"]
[408,96.05751,"C6H8O","Cyclohex-2-enone",null,6.568607034421996,null,null,"KEGG_Metacyc",null,null,"C02395",null,null,"CPD-282","930-68-7",4007,null,"FWFSEYBSWVRWGL-UHFFFAOYSA-N"]
[409,96.05751,"C6H8O","[FA (6:2)] 2,4-hexadienal",null,6.383687027119108,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000006",{"$nulls":5},"BATOPAZDIZEVQF-MQQKCMAXSA-N"]
[410,96.05751,"C6H8O","[FA (6:2)] 4,5-hexadienal",null,6.327546837561506,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000007",{"$nulls":5},"KURWGNIBBUMVKB-UHFFFAOYSA-N"]
[411,96.89813,"Mo","Mo2+",{"$nulls":4},"KEGG_Metacyc_HMDB",null,null,"C00150",null,"HMDB01302","MO+2",{"$nulls":3},"ZOKXTWBITQBERF-UHFFFAOYSA-N"]
[412,96.96907,"[H2PO4]-","Dihydrogenphosphate",null,12.66860584942389,null,null,"HMDB",{"$nulls":4},"HMDB02105",{"$nulls":4},"NBIIXXVUZAFLBC-UHFFFAOYSA-M"]
[413,96.99288,"H4NO3P","Phosphoramidate",null,10.878753865912572,null,null,"KEGG_Metacyc",null,null,"C02306",null,null,"PHOSPHORAMIDATE",null,8161,null,"PTMHPRAIXMAOOB-UHFFFAOYSA-N"]
[414,97.01638,"C4H3NO2","Maleimide",null,8.678886869650288,null,null,"KEGG_Metacyc",null,null,"C07272",null,null,"MALEIMIDE","541-59-3",6654,null,"PEEHTFAAVSWFBL-UHFFFAOYSA-N"]
[415,{"v":97.064,"d":"97.06400"},"C4H7N3","Deoxycytosine",null,18.543659159267193,null,null,"KEGG",null,null,"C02026",{"$nulls":3},"19408-86-7",null,null,"WKKCYLSCLQVWFD-UHFFFAOYSA-N"]
[416,97.96738,"H2O4S","Sulfate",null,15.774434104345165,"Trypanocyc_TBR","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Purine metabolism__Cysteine metabolism__Sulfur metabolism","tbr00230+C00059","C00059",null,"HMDB01448","SULFATE","7664-93-9",9335,3235,"QAOWNCQODCNURD-UHFFFAOYSA-N"]
[417,97.96901,"C2H4Cl2","1,2-Dichloroethane",null,6.401883420467119,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","1,2-Dichloroethane degradation","tbr00631+C06752","C06752",null,null,"12-DICHLOROETHANE","107-06-2",497,null,"WSLDOOZREJYCGB-UHFFFAOYSA-N"]
[418,{"v":97.9769,"d":"97.97690"},"H3O4P","Orthophosphate",null,13.896247468186177,"TBR","Energy Metabolism","KEGG_Metacyc_HMDB","Oxidative phosphorylation__Photosynthesis__Peptidoglycan biosynthesis","tbr00190+C00009","C00009",null,"HMDB02142","Pi","7664-38-2",7793,3231,"NBIIXXVUZAFLBC-UHFFFAOYSA-N"]
[419,98.03678,"C5H6O2","[FA (5:2)] 2,4-pentadienoic acid",null,6.6004182490166805,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030099",{"$nulls":3},37331,null,"SDVVLIIVFBKBMG-ONEGZZNKSA-N"]
[420,98.04801,"C4H6N2O","Imidazole-4-methanol",null,12.70828523521012,null,null,"KEGG",null,null,"C05562",{"$nulls":3},"822-55-9",5876,null,"QDYTUZCWBJRHKK-UHFFFAOYSA-N"]
[422,98.07316,"C6H10O","3-Hexenal",null,6.235003309380074,"TBR","Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","alpha-Linolenic acid metabolism","tbr00592+C16310","C16310","LMFA06000003",null,"CIS-3-HEXENAL","6789-80-6",null,null,"GXANMBISFKBPEX-ARJAWSKDSA-N"]
[421,98.07316,"C6H10O","[FA (6:1)] 2-hexenal",null,5.983463325125046,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","superpathway of lipoxygenase __ 13-LOX and 13-HPL pathway",null,"C08497","LMFA06000002","HMDB10719","TRANS-2-HEXENAL","6728-26-3",null,null,"MBDOYVRWFFCFHM-SNAWJCMRSA-N"]
[423,98.07316,"C6H10O","Cyclohexanone",null,6.5686070261099605,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Caprolactam degradation","tbr00930+C00414","C00414",null,"HMDB03315","CYCLOHEXANONE","108-94-1",4014,null,"JHIVVAPYMSGYDF-UHFFFAOYSA-N"]
[424,98.07316,"C6H10O","[FA (6:1)] 4-hexenal",null,6.190769447499237,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000004",{"$nulls":5},"DPCMFIRORYQTCL-NSCUHMNNSA-N"]
[425,98.07316,"C6H10O","[FA (6:1)] 5-hexenal",null,6.0210521236555525,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000005",{"$nulls":5},"USLRUYZDOLMIRJ-UHFFFAOYSA-N"]
[426,99.01427,"C4H5NS","Allylisothiocyanate",null,6.076540263290021,null,null,"HMDB",{"$nulls":4},"HMDB05843",{"$nulls":4},"ZOJBYZNEUISWFT-UHFFFAOYSA-N"]
[427,99.03203,"C4H5NO2","Succinimide",null,9.14347314529714,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C07273",null,null,"SUCCIMIDE","123-56-8",9307,null,"KZNICNPSHKQLFF-UHFFFAOYSA-N"]
[428,99.03203,"C4H5NO2","Hymexazol",null,8.108849201256488,null,null,"KEGG",null,null,"C11103",{"$nulls":3},"10004-44-1",null,null,"KGVPNLBXJKTABS-UHFFFAOYSA-N"]
[429,99.06841,"C5H9NO","N-Methyl-2-pyrrolidinone",null,8.236622756200045,null,null,"KEGG",null,null,"C11118",{"$nulls":3},"872-50-4",7307,null,"SECXISVLQFMRJM-UHFFFAOYSA-N"]
[430,99.06841,"C5H9NO","2-hydroxy-2-methylbutyronitrile",null,7.188297268177573,null,null,"Metacyc","lotaustralin degradation __ lotaustralin biosynthesis __ superpathway of linamarin and lotaustralin biosynthesis",{"$nulls":4},"CPD-10276",{"$nulls":3},"VMEHOTODTPXCKT-UHFFFAOYSA-N"]
[431,99.06841,"C5H9NO","2-Piperidinone",null,8.087118674486709,null,null,"HMDB",{"$nulls":4},"HMDB11749",{"$nulls":4},"XUWHAWMETYGRKB-UHFFFAOYSA-N"]
[432,{"v":99.1048,"d":"99.10480"},"C6H13N","Cyclohexylamine",null,13.788917358554905,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","tbr00930+C00571","C00571",null,null,"CPD-303","108-91-8",4017,null,"PAFZNILMFXTMIY-UHFFFAOYSA-N"]
[433,99.93653,"HO3V","vanadate",null,9.503305132713983,null,null,"Metacyc",{"$nulls":5},"CPD-4584",{"$nulls":3},"XDBSEZHMWGHVIL-UHFFFAOYSA-M"]
[434,99.95634,"ClHO4","perchlorate",null,8.04304925897045,null,null,"Metacyc",{"$nulls":5},"CPD0-1385",null,29221,null,"VLTRZXGMWDSKGL-UHFFFAOYSA-N"]
[435,100.01604,"C4H4O3","2-oxobut-3-enanoate",null,7.009042934565091,null,null,"Metacyc","3-methylquinoline degradation",{"$nulls":4},"2-OXOBUT-3-ENANOATE",{"$nulls":3},"DGUBLKUCHAAUFT-UHFFFAOYSA-M"]
[436,100.02728,"C3H4N2O2","Hydantoin",null,9.963877345532744,null,null,"KEGG_Metacyc",null,null,"C05146",null,null,"HYDANTOIN","461-72-3",5773,null,"WJRBRSLFGCUECM-UHFFFAOYSA-N"]
[437,100.02728,"C3H4N2O2","&beta;-cyano-L-alanine",null,16.79389721931279,null,null,"Metacyc",{"$nulls":5},"CPD0-1336"]
[438,100.05243,"C5H8O2","Tiglic acid",null,6.587220265132951,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Fatty Acids and Conjugates",null,"C08279","LMFA01020030","HMDB01470","CPD-7077","80-59-1",9592,6261,"UIERETOOQGIECD-ONEGZZNKSA-N"]
[439,100.05243,"C5H8O2","5-Valerolactone",null,7.276568242853722,null,null,"KEGG_Metacyc",null,null,"C02240",null,null,"5-VALEROLACTONE","542-28-9",2127,null,"OZJPLYNZGCXSJM-UHFFFAOYSA-N"]
[440,100.05243,"C5H8O2","Pentane-2,4-dione",null,7.090426438558838,null,null,"KEGG_Metacyc",null,null,"C15499",null,null,"CPD-8879","123-54-6",14750,null,"YRKCREAYFQTBPV-UHFFFAOYSA-N"]
[441,100.05243,"C5H8O2","glutaraldehyde",null,7.195639656096995,null,null,"KEGG_Metacyc",null,null,"C12518",null,null,"CPD-9052",{"$nulls":3},"SXRSQZLOMIGNAQ-UHFFFAOYSA-N"]
[442,100.05243,"C5H8O2","[FA methyl(4:1)] 3-methyl-2-butenoic acid",null,6.694347843205758,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Fatty Acids and Conjugates",null,null,"LMFA01020097","HMDB00509",null,"541-47-9",37127,5495,"YYPNJNDODFVZLE-UHFFFAOYSA-N"]
[443,100.05243,"C5H8O2","[FA ethyl(3:1)] 2-ethyl-2-propenoic acid",null,6.386790183321403,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Fatty Acids and Conjugates",null,null,"LMFA01020111","HMDB01862",null,"3586-58-1",null,4141,"WROUWQQRXUBECT-UHFFFAOYSA-N"]
[444,100.05243,"C5H8O2","[FA methyl(4:1)] 2-methyl-2E-butenoic acid",null,6.587220265132951,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020029",null,null,"80-59-1",9592,6261,"UIERETOOQGIECD-ARJAWSKDSA-N"]
[445,100.05243,"C5H8O2","[FA methyl(4:1)] 3-methyl-3-butenoic acid",null,6.742145603253362,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020110",{"$nulls":5},"IGRURXZWJCSNKU-UHFFFAOYSA-N"]
[446,100.05243,"C5H8O2","[FA (5:1)] 2-pentenoic acid",null,6.393254735190874,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030005",null,null,"626-98-2",35939,null,"YIYBQIKDCADOSF-ONEGZZNKSA-N"]
[447,100.05243,"C5H8O2","[FA (5:1)] 3-pentenoic acid",null,6.640249303249288,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030006",null,null,"5204-64-8",38368,null,"UIUWNILCHFBLEQ-NSCUHMNNSA-N"]
[448,100.05243,"C5H8O2","[FA (5:1)] 4-pentenoic acid",null,6.438215833589278,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030007",null,null,"591-80-0",35936,null,"HVAMZGADVCBITI-UHFFFAOYSA-N"]
[449,100.05243,"C5H8O2","Methyl methacrylate",null,6.370826978791104,null,null,"KEGG",null,null,"C14527",{"$nulls":3},"80-62-6",34840,null,"VVQNEPGJFQJSBK-UHFFFAOYSA-N"]
[450,100.05243,"C5H8O2","2,3-pentane-dione",null,6.509390344753487,null,null,"Metacyc",{"$nulls":5},"23-PENTANEDIONE",null,52774,null,"TZMFJUDUGYTVRY-UHFFFAOYSA-N"]
[451,100.05243,"C5H8O2","3-methyl-4-cis-hydroxy-2-butenal",null,7.731744786767075,null,null,"Metacyc","cytokinins degradation",{"$nulls":4},"CPD-4482",{"$nulls":3},"BSHDRMLUCYMQOP-DJWKRKHSSA-N"]
[452,100.05243,"C5H8O2","3-methyl-4-trans-hydroxy-2-butenal",null,7.731744786767075,null,null,"Metacyc","cytokinins degradation",{"$nulls":4},"CPD-4483",{"$nulls":3},"BSHDRMLUCYMQOP-GORDUTHDSA-N"]
[453,100.05243,"C5H8O2","3-Methylbutyrolactone",null,7.348240836407181,null,null,"HMDB",{"$nulls":4},"HMDB02167",{"$nulls":3},6521,"ALZLTHLQMAFAPA-UHFFFAOYSA-N"]
[454,100.06366,"C4H8N2O","Gyromitrin",null,8.721457127857164,null,null,"KEGG",null,null,"C08305",{"$nulls":3},"16568-02-8",5583,null,"IMAGWKUTFZRWSB-HWKANZROSA-N"]
[455,100.08882,"C6H12O","[FA (6:1)] 3Z-hexenol",null,6.263691375800864,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","superpathway of lipoxygenase __ 13-LOX and 13-HPL pathway",null,"C08492","LMFA05000059",null,"CIS-3-HEXENOL","928-96-1",6398,null,"UFLHIIWVXFIJGU-ARJAWSKDSA-N"]
[456,100.08882,"C6H12O","4-Methylpentanal",null,6.117310213248366,null,"Lipids: Sterol lipids","KEGG_Metacyc_HMDB","C21-Steroid hormone metabolism","tbr00140+C02373","C02373",null,"HMDB01318","4-METHYLPENTANAL","1119-16-0",1901,6155,"JGEGJYXHCFUMJF-UHFFFAOYSA-N"]
[457,100.08882,"C6H12O","[FA (6:0)] hexanal",null,5.901159228494554,null,"Lipids: Fatty Acyls","Metacyc_Lipidmaps_HMDB","superpathway of lipoxygenase __ 13-LOX and 13-HPL pathway",null,null,"LMFA06000109","HMDB05994","HEXANAL","1119-16-0",1901,null,"JARKCYVAAOWBJS-UHFFFAOYSA-N"]
[458,100.08882,"C6H12O","[FA (6:1)] 2E-hexenol",null,6.167813887522372,null,"Lipids: Fatty Acyls","Metacyc_Lipidmaps","Fatty alcohols",null,null,"LMFA05000060",null,"TRANS-2-HEXENOL",{"$nulls":3},"ZCHHRLHTBGRGOT-SNAWJCMRSA-N"]
[459,100.08882,"C6H12O","Cyclohexanol",null,6.783591366046542,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Caprolactam degradation","tbr00930+C00854","C00854",null,"HMDB12971","CYCLOHEXANOL","108-93-0",4013,null,"HPXRVTGHNJAIIH-UHFFFAOYSA-N"]
[460,100.08882,"C6H12O","Unsaturated alcohol",null,6.440546883499273,null,null,"KEGG",null,null,"C02893",{"$nulls":6},"ACIAHEMYLLBZOI-ZZXKWVIFSA-N"]
[461,100.08882,"C6H12O","3-Hexanone",null,5.869601435189983,null,null,"HMDB",{"$nulls":4},"HMDB00753",{"$nulls":3},5721,"PFCHFHIRKBAQGU-UHFFFAOYSA-N"]
[462,100.08882,"C6H12O","Methylisobutylketone",null,6.227830425487816,null,null,"HMDB",{"$nulls":4},"HMDB02939",{"$nulls":4},"NTIZESTWPVYFNL-UHFFFAOYSA-N"]
[463,100.08882,"C6H12O","2-Oxohexane",null,6.000396704476703,null,null,"HMDB",{"$nulls":4},"HMDB05842",{"$nulls":4},"QQZOPKMRPOGIEB-UHFFFAOYSA-N"]
[464,100.08882,"C6H12O","Ethylisopropylketone",null,5.940766341355023,null,null,"HMDB",{"$nulls":4},"HMDB05846",{"$nulls":4},"HYTRYEXINDDXJK-UHFFFAOYSA-N"]
[465,{"v":100.1252,"d":"100.12520"},"C7H16","n-heptane",null,5.1279880488010665,null,null,"Metacyc",{"$nulls":5},"CPD-9286",null,43098,null,"IMNFDUFMRHMDMM-UHFFFAOYSA-N"]
[466,101.04768,"C4H7NO2","1-Aminocyclopropane-1-carboxylate",18.4,15.133105844281364,"TBR","Amino Acid Metabolism","KEGG_Metacyc","Methionine metabolism__Propanoate metabolism","tbr00270+C01234","C01234",null,null,"CPD-68","22059-21-8",609,null,"PAJPWUMXBYXFCZ-UHFFFAOYSA-N"]
[467,101.04768,"C4H7NO2","2-Aminobutan-4-olide",20.75,20.85846591261966,null,null,"KEGG_Metacyc",null,null,"C02926",null,null,"HOMOSERINE-LACTONE",null,1017,null,"QJPWUUJVYOJNMH-UHFFFAOYSA-N"]
[468,101.04768,"C4H7NO2","L-Azetidine 2-carboxylic acid",null,16.234139896964756,null,null,"KEGG_Metacyc",null,null,"C08267",null,null,"CPD0-1104","2133-34-8",6198,null,"IADUEWIQBXOCDZ-VKHMYHEASA-N"]
[469,101.04768,"C4H7NO2","Diacetylmonoxime",null,7.311119570396787,null,null,"KEGG",null,null,"C07509",{"$nulls":3},"57-71-6",null,null,"FSEUPUDHEBLWJY-HWKANZROSA-N"]
[470,101.04768,"C4H7NO2","Acetoacetamide",null,8.306952342493926,null,null,"KEGG",null,null,"C11106",{"$nulls":3},"5977-14-0",2390,null,"GCPWJFKTWGFEHH-UHFFFAOYSA-N"]
[471,101.07015,"C2H7N5","Biguanide",null,57.49650999750962,null,null,"KEGG",null,null,"C07672",{"$nulls":3},"56-03-1",3095,null,"XNCOSPRUTUOJCJ-UHFFFAOYSA-N"]
[472,101.08406,"C5H11NO","Betaine aldehyde",null,21.876897612910604,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","tbr00260+C00576","C00576",null,"HMDB01252","BETAINE_ALDEHYDE","7418-61-3",3074,278,"SXKNCCSPZDCRFD-UHFFFAOYSA-N"]
[476,101.08406,"C5H11NO","5-Aminopentanal",null,15.382237984481247,"TBR","Biosynthesis of Secondary Metabolites","KEGG_HMDB","Alkaloid biosynthesis II","tbr00960+C12455","C12455",null,"HMDB12815",{"$nulls":4},"SZBGXBOFCGNPEU-UHFFFAOYSA-N"]
[473,101.08406,"C5H11NO","Pentanamide",null,6.787926995572356,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Fatty amides",null,"C01842","LMFA08010002",null,"CPD-586","626-97-1",7979,36672,"IPWFJLQDVFKJDU-UHFFFAOYSA-N"]
[474,101.08406,"C5H11NO","2-Methylpropanal O-methyloxime",null,8.489267944659023,null,null,"KEGG_Metacyc",null,null,"C03982",null,null,"2-METHYLPROPANAL-O-METHYLOXIME",null,1209,null,"BWDHKWDASNPZLC-GQCTYLIASA-N"]
[475,101.08406,"C5H11NO","4-Methylaminobutanal",null,16.0801057364542,null,null,"KEGG_Metacyc","N-methyl-&amp;Delta;1-pyrrolinium cation biosynthesis",null,"C10974",null,null,"CPD-7993",{"$nulls":3},"PJZBKCVVFPTFAW-UHFFFAOYSA-N"]
[477,101.08406,"C5H11NO","(E)-2-methylbutanal oxime",null,7.202535024961675,null,null,"Metacyc","lotaustralin biosynthesis __ superpathway of linamarin and lotaustralin biosynthesis",{"$nulls":4},"CPD-10273",{"$nulls":3},"SEWWFHKIKWFJNV-GQCTYLIASA-N"]
[478,101.08406,"C5H11NO","(Z)-2-methylbutanal oxime",null,7.202535024961675,null,null,"Metacyc","lotaustralin biosynthesis __ superpathway of linamarin and lotaustralin biosynthesis",{"$nulls":4},"CPD-10274",{"$nulls":3},"SEWWFHKIKWFJNV-XQRVVYSFSA-N"]
[479,101.12045,"C6H15N","Hexylamine",null,10.771554413166493,null,null,"KEGG_Metacyc",null,null,"C08306",null,null,"CPD-10098","111-26-2",null,null,"BMVXCPBXGZKUPN-UHFFFAOYSA-N"]
[480,101.12045,"C6H15N","Triethylamine",null,12.734182018697693,null,null,"KEGG_Metacyc",null,null,"C14691",null,null,"TRIETHYLAMINE","121-44-8",35026,null,"ZMANZCXQSJIPKH-UHFFFAOYSA-N"]
[481,101.12045,"C6H15N","Nervonylcarnitine",null,15.723072843096997,null,null,"HMDB",{"$nulls":4},"HMDB06509",{"$nulls":4},"GSBKRFGXEJLVMI-UHFFFAOYSA-N"]
[482,101.99531,"C3H2O4","ketopyruvate",null,8.345433074544708,null,null,"Metacyc",{"$nulls":5},"KETOPYRUVATE",{"$nulls":3},"JSCNFEFJALUGBY-UHFFFAOYSA-M"]
[483,102.02517,"C3H6N2S","Ethylenethiourea",null,10.068232365660155,null,null,"KEGG",null,null,"C14398",{"$nulls":3},"96-45-7",null,null,"PDQAZBWRQCGBEV-UHFFFAOYSA-N"]
[484,{"v":102.0317,"d":"102.03170"},"C4H6O3","2-Oxobutanoate",null,6.982852242335969,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Glycine, serine and threonine metabolism__Methionine metabolism__Valine, leucine and isoleucine biosynthesis__Propanoate metabolism__C5-Branched dibasic acid metabolism","tbr00260+C00109","C00109","LMFA01060002","HMDB00005","2-OXOBUTANOATE","600-18-0",1250,481,"TYEYBOSBBBHJIV-UHFFFAOYSA-N"]
[485,{"v":102.0317,"d":"102.03170"},"C4H6O3","Acetoacetate",null,7.4720186790041385,"Trypanocyc_TBR","Lipid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Synthesis and degradation of ketone bodies__Valine, leucine and isoleucine degradation__Tyrosine metabolism__Propanoate metabolism__Styrene degradation__Butanoate metabolism","tbr00072+C00164","C00164","LMFA01060003","HMDB00060","3-KETOBUTYRATE","541-50-4",2391,276,"WDJHALXBUFZDSR-UHFFFAOYSA-N"]
[486,{"v":102.0317,"d":"102.03170"},"C4H6O3","Succinate semialdehyde",6.4,7.783653160879073,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glutamate metabolism__Tyrosine metabolism__Butanoate metabolism__Vitamin B6 metabolism","tbr00250+C00232","C00232",null,"HMDB01259","SUCC-S-ALD","692-29-5",9305,6114,"UIUJIQZEACWQSV-UHFFFAOYSA-N"]
[487,{"v":102.0317,"d":"102.03170"},"C4H6O3","(S)-Methylmalonate semialdehyde",null,7.434656559806289,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Valine, leucine and isoleucine degradation__Propanoate metabolism","tbr00280+C06002","C06002",null,"HMDB02217","CH3-MALONATE-S-ALD","6236-08-04",427,6553,"VOKUMXABRRXHAR-VKHMYHEASA-N"]
[488,{"v":102.0317,"d":"102.03170"},"C4H6O3","2-Methyl-3-oxopropanoate",null,7.434656559806289,"Trypanocyc","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Valine-LeucineandIsoleucineDegradation",null,"C00349",null,"HMDB01172","CH3-MALONATE-S-ALD","6236-08-04",1193,6053,"VOKUMXABRRXHAR-UHFFFAOYSA-N"]
[489,{"v":102.0317,"d":"102.03170"},"C4H6O3","(R)-methylmalonate-semialdehyde",null,7.434656559806289,null,null,"Metacyc",{"$nulls":5},"CPD-12177"]
[490,{"v":102.0317,"d":"102.03170"},"C4H6O3","methyl pyruvate",null,6.9917319294740405,null,null,"Metacyc",{"$nulls":5},"CPD-3573","600-22-6",51850,null,"CWKLZLBVOJRSOM-UHFFFAOYSA-N"]
[491,{"v":102.0317,"d":"102.03170"},"C4H6O3","4-Hydroxycrotonicacid",null,7.909605798065986,null,null,"HMDB",{"$nulls":4},"HMDB03381",{"$nulls":4},"RMQJECWPWQIIPW-OWOJBTEDSA-N"]
[492,102.04293,"C3H6N2O2","N-Formiminoglycine",null,15.277624955055309,"TBR","Nucleotide Metabolism","KEGG_Metacyc","Purine metabolism","tbr00230+C02718","C02718",null,null,"N-FORMIMINO-GLYCINE","2140-03-06",7275,null,"LLKCTZRWBHOKFF-UHFFFAOYSA-N"]
[493,102.04293,"C3H6N2O2","Cycloserine",null,19.420628751572867,null,"Xenobiotics Drugs etc","KEGG_Metacyc_Lipidmaps","Non-ribosomal peptide/polyketide hybrids",null,"C08057","LMPK14000007",null,"CPD-2482","68-41-7",40009,1918,"DYDCUQKUCUHJBH-UWTATZPHSA-N"]
[494,102.04293,"C3H6N2O2","L-cycloserine",null,19.420628751572867,null,null,"KEGG_Metacyc",null,null,"C06682",null,null,"CPD-2483","68-39-3",null,null,"DYDCUQKUCUHJBH-UHFFFAOYSA-N"]
[495,102.06808,"C5H10O2","Pentanoate",null,6.243974249665972,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Fatty Acids and Conjugates",null,"C00803","LMFA01010005","HMDB00892","VALERATE","109-52-4",17418,110,"NQPDZGIKBAWPEJ-UHFFFAOYSA-N"]
[496,102.06808,"C5H10O2","3-Methylbutanoic acid",null,6.492350891381156,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Fatty Acids and Conjugates",null,"C08262","LMFA01020181","HMDB00718","ISOVALERATE","503-74-2",28484,109,"GWYFCOCPABKNJV-UHFFFAOYSA-N"]
[497,102.06808,"C5H10O2","Ethylmethylaceticacid",null,6.329389362167644,null,null,"Metacyc_Lipidmaps_HMDB","isoleucine biosynthesis V __ epoxypseudoisoeugenol-2-methylbutyrate biosynthesis",null,null,"LMFA01020072","HMDB02176","CPD-7076","116-53-0",48946,6528,"WLAMNBDJUVNPJU-UHFFFAOYSA-N"]
[498,102.06808,"C5H10O2","[FA dimethyl(3:0)] 2,2-dimethyl-propanoic acid",null,6.409520912666956,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020073",{"$nulls":3},45133,null,"IUGYQRQAERSCNH-UHFFFAOYSA-N"]
[499,102.06808,"C5H10O2","methylacetoin",null,7.41134717425328,null,null,"Metacyc",{"$nulls":5},"CPD-10354",{"$nulls":3},"BNDRWEVUODOUDW-UHFFFAOYSA-N"]
[500,102.07931,"C4H10N2O","N-Nitrosodiethylamine",null,7.053644827808597,null,null,"KEGG",null,null,"C14422",{"$nulls":3},"55-18-5",34873,null,"WBNQDOYYEUMPFS-UHFFFAOYSA-N"]
[501,102.07931,"C4H10N2O","&gamma;-aminobutyramide",null,20.690989813007906,null,null,"Metacyc",{"$nulls":5},"CPD-7789"]
[502,102.10447,"C6H14O","dipropylether",null,5.786490728444624,null,null,"Metacyc",{"$nulls":5},"DIPROPYLETHER",{"$nulls":3},"POLCUAVZOMRGSN-UHFFFAOYSA-N"]
[503,102.10447,"C6H14O","hexanol",null,5.92556213742115,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB12971","HEXANOL-CMPD","111-27-3",null,null,"ZSIAUFGUXNUGDI-UHFFFAOYSA-N"]
[504,{"v":102.1157,"d":"102.11570"},"C5H14N2","Cadaverine",null,44.5412883126975,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Lysine degradation__Glutathione metabolism__Alkaloid biosynthesis II","tbr00310+C01672","C01672",null,"HMDB02322","CADAVERINE","462-94-2",3288,3236,"VHRGRCVQAFMJIZ-UHFFFAOYSA-N"]
[505,{"v":102.1157,"d":"102.11570"},"C5H14N2","N-Methylputrescine",null,47.026955014592055,"TBR","Biosynthesis of Secondary Metabolites","KEGG_Metacyc_HMDB","Alkaloid biosynthesis II","tbr00960+C02723","C02723",null,"HMDB03661","CPD-394",null,7323,null,"RMIVMBYMDISYFZ-UHFFFAOYSA-N"]
[506,103.01888,"C4H6ClN","4-chlorobutyronitrile",null,6.648877660898478,null,null,"Metacyc",{"$nulls":5},"CPD-8863",{"$nulls":3},"ZFCFBWSVQWGOJJ-UHFFFAOYSA-N"]
[507,103.02694,"C3H5NO3","2-Aminomalonate semialdehyde",null,16.953630145242613,null,null,"KEGG_Metacyc_HMDB",null,null,"C11822",null,"HMDB11602","2-AMINOMALONATE-SEMIALDEHYDE",null,1020,null,"XMTCKNXTTXDPJX-REOHCLBHSA-N"]
[508,103.02694,"C3H5NO3","Pyruvate oxime",null,7.815661784105506,null,null,"KEGG_Metacyc_HMDB","ammonia oxidation III",null,"C02193",null,"HMDB02455","CPD-3344",null,8686,6687,"MVGBKLTYYAYYGY-RQOWECAXSA-N"]
[509,103.02694,"C3H5NO3","aminoacrylate peracid",null,10.144534671281729,null,null,"Metacyc",{"$nulls":5},"CPD0-2340"]
[510,103.02694,"C3H5NO3","malonamate",null,8.907647953043373,null,null,"Metacyc",{"$nulls":5},"CPD-9326",null,49102,null,"CGJMROBVSBIBKP-UHFFFAOYSA-M"]
[511,103.03818,"C2H5N3O2","Biuret",null,10.535584827876828,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Atrazine degradation","tbr00791+C06555","C06555",null,null,"CPD-809","108-19-0",3135,null,"OHJMTUPIZMNBFR-UHFFFAOYSA-N"]
[512,103.03818,"C2H5N3O2","Methylnitrosourea",null,8.258434565005054,null,null,"KEGG",null,null,"C14595",{"$nulls":3},"684-93-5",34843,null,"ZRKWMRDKSOPRRS-UHFFFAOYSA-N"]
[513,{"v":103.0422,"d":"103.04220"},"C7H5N","Benzonitrile",null,6.34292514505818,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Benzoate degradation via CoA ligation","tbr00632+C09814","C09814",{"$nulls":3},"100-47-0",3033,null,"JFDZBHWFFUWGJE-UHFFFAOYSA-N"]
[514,103.06333,"C4H9NO2","4-Aminobutanoate",19.58,16.96007054154192,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Arginine and proline metabolism__Glutamate metabolism__beta-Alanine metabolism__Butanoate metabolism","tbr00330+C00334","C00334","LMFA01100039","HMDB00112","4-AMINO-BUTYRATE","56-12-2",1786,null,"BTCSSZJGUNDROE-UHFFFAOYSA-N"]
[517,103.06333,"C4H9NO2","N,N-Dimethylglycine",null,15.11922823857051,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","tbr00260+C01026","C01026",null,"HMDB00092","DIMETHYL-GLYCINE","1118-68-9",7077,277,"FFDGPVCHZBVARC-UHFFFAOYSA-N"]
[518,103.06333,"C4H9NO2","L-3-Amino-isobutanoate",null,16.4036231379895,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Valine, leucine and isoleucine degradation","tbr00280+C03284","C03284",null,"HMDB02166","CPD-466",null,6167,6520,"QCHPKSFMDHPSNR-VKHMYHEASA-N"]
[515,103.06333,"C4H9NO2","(S)-2-Aminobutanoate",null,13.462676791700616,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Amino fatty acids",null,"C02356","LMFA01100034","HMDB00452","CPD0-1942","1492-24-6",376,35945,"QWCKQJZIFLGMSD-VKHMYHEASA-N"]
[516,103.06333,"C4H9NO2","[FA amino(4:0)] 2R-amino-butanoic acid",null,13.462676791700616,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Amino Fatty Acids",null,"C02261","LMFA01100043","HMDB00650","CPD0-1952","2623-91-8",4079,35950,"QWCKQJZIFLGMSD-GSVOUGTGSA-N"]
[519,103.06333,"C4H9NO2","(R)-3-Amino-2-methylpropanoate",null,16.4036231379895,null,null,"KEGG_Metacyc_HMDB",null,null,"C01205",null,"HMDB02299","CPD-471",null,320,6599,"QCHPKSFMDHPSNR-GSVOUGTGSA-N"]
[520,103.06333,"C4H9NO2","N-methylalanine",null,14.136194134180707,null,null,"KEGG_Metacyc",null,null,"C02721",null,null,"CPD-298","3913-67-5",7309,null,"GDFAOVXKHJXLEI-VKHMYHEASA-N"]
[521,103.06333,"C4H9NO2","N-Ethylglycine",null,14.059403386682895,null,null,"KEGG_Metacyc",null,null,"C11735",null,null,"CPD-10490",null,7267,null,"YPIGGYHFMKJNKV-UHFFFAOYSA-N"]
[522,103.06333,"C4H9NO2","2-Amino-2-methylpropanoate",null,14.34087491894221,null,null,"KEGG_HMDB",null,null,"C03665",null,"HMDB01906",null,"62-57-7",993,37,"FUOOLUPWFVMBKG-UHFFFAOYSA-N"]
[523,103.06333,"C4H9NO2","HBA",null,8.875533474593857,null,null,"KEGG",null,null,"C11109",{"$nulls":6},"OOHIGOIEQKKEPK-UHFFFAOYSA-N"]
[524,103.06333,"C4H9NO2","&beta;-alanine-methyl-ester",null,17.636719353229726,null,null,"Metacyc",{"$nulls":5},"BETA-ALANINE-METHYL-ESTER"]
[525,103.06333,"C4H9NO2","DL-3-aminobutyrate",null,16.882321916517377,null,null,"Metacyc",{"$nulls":5},"CPD-4748",{"$nulls":3},"OQEBBZSWEGYTPG-UHFFFAOYSA-N"]
[526,103.06333,"C4H9NO2","N-methyl-&beta;-alanine",null,16.250985475378116,null,null,"Metacyc",{"$nulls":5},"CPD-6141"]
[527,103.06333,"C4H9NO2","1-nitrobutane",null,6.974413007629439,null,null,"Metacyc",{"$nulls":5},"CPD-8145",{"$nulls":3},"NALZTFARIYUCBY-UHFFFAOYSA-N"]
[528,103.09971,"C5H13NO","Choline",20.18,22.352874415523306,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Glycerophospholipid metabolism","tbr00260+C00114","C00114",null,"HMDB00097","CHOLINE","62-49-7",3665,56,"OEYIOHPDSNJKLS-UHFFFAOYSA-N"]
[531,104.01096,"C3H4O4","2-Hydroxy-3-oxopropanoate",null,9.279328253693187,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Ascorbate and aldarate metabolism__Glyoxylate and dicarboxylate metabolism","tbr00053+C01146","C01146",null,"HMDB06938","TARTRONATE-S-ALD","2480-77-5",1123,null,"QWBAFPFNGRFSFB-UHFFFAOYSA-N"]
[529,104.01096,"C3H4O4","Malonate",7.12,8.71407631432901,"TBR","Nucleotide Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Pyrimidine metabolism__beta-Alanine metabolism","tbr00240+C00383","C00383","LMFA01170041","HMDB00691","MALONATE","141-82-2",6660,3237,"OFOBLEOULBTSOW-UHFFFAOYSA-N"]
[530,104.01096,"C3H4O4","Hydroxypyruvate",null,9.12221194751748,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Glyoxylate and dicarboxylate metabolism","tbr00260+C00168","C00168",null,"HMDB01352","OH-PYR","1113-60-6",5813,482,"HHDDCCUIIUWNGJ-UHFFFAOYSA-N"]
[532,104.02219,"C2H4N2O3","Urea-1-carboxylate",null,9.544308920501075,"TBR","Amino Acid Metabolism","KEGG_Metacyc","Arginine and proline metabolism__Atrazine degradation","tbr00330+C01010","C01010",null,null,"CPD-578",null,9889,null,"AVWRKZWQTYIKIY-UHFFFAOYSA-N"]
[533,104.02959,"C4H8OS","tetrahydrothiophene 1-oxide",null,8.644654795647028,null,null,"KEGG_Metacyc",null,null,"C05864",null,null,"TETRAHYDROTHIOPHENE-1-OXIDE","1600-44-8",null,null,"HYYPTQKNNHAOBO-UWWLDHJCSA-N"]
[534,104.02959,"C4H8OS","3-methylthiopropanal",null,6.6359300962050085,null,null,"Metacyc","methionine degradation III",{"$nulls":4},"CPD-7036",null,49017,null,"CLUWOWRTHNNBBU-UHFFFAOYSA-N"]
[535,104.03745,"C6H4N2","2-Cyanopyridine",null,6.936405447412823,null,null,"KEGG",null,null,"C02221",{"$nulls":3},"100-70-9",1048,null,"FFNVQNRYTPFDDP-UHFFFAOYSA-N"]
[536,104.03745,"C6H4N2","4-Cyanopyridine",null,7.2622259872635855,null,null,"KEGG",null,null,"C02234",{"$nulls":3},"100-48-1",null,null,"GPHQHTOMRSGBNZ-UHFFFAOYSA-N"]
[537,104.03745,"C6H4N2","3-cyanopyridine",null,7.269391603161601,null,null,"Metacyc","aldoxime degradation",{"$nulls":4},"3-CYANOPYRIDINE","100-54-9",null,null,"GZPHSAQLYPIAIN-UHFFFAOYSA-N"]
[538,104.04735,"C4H8O3","(R)-3-Hydroxybutanoate",6.65,7.932179183265512,"Trypanocyc_TBR","Lipid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Synthesis and degradation of ketone bodies__Butanoate metabolism","tbr00072+C01089","C01089","LMFA01050243","HMDB00011","CPD-335","625-72-9",322,125,"WHBMMWSBFZVSSR-GSVOUGTGSA-N"]
[539,104.04735,"C4H8O3","4-Hydroxybutanoic acid",null,7.808540086101066,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Butanoate metabolism","tbr00650+C00989","C00989","LMFA01050006","HMDB00710","4-HYDROXY-BUTYRATE","591-81-1",1860,4159,"SJZRECIVHVDYJC-UHFFFAOYSA-N"]
[540,104.04735,"C4H8O3","2-Hydroxybutanoic acid",null,7.508300819556178,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Propanoate metabolism","tbr00640+C05984","C05984","LMFA01050004","HMDB00008","CPD-3564","600-15-7",1148,35690,"AFENDNXGAFYKQO-VKHMYHEASA-N"]
[541,104.04735,"C4H8O3","(S)-3-Hydroxyisobutyrate",null,7.806598427896448,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Valine, leucine and isoleucine degradation","tbr00280+C06001","C06001",null,"HMDB00023","CPD-12175","2068-83-9",1516,483,"DBXBTMSZEOQQDU-VKHMYHEASA-N"]
[544,104.04735,"C4H8O3","(R)-3-hydroxy-isobutyrate",null,7.806598427896448,"TBR",null,"Metacyc",{"$nulls":5},"CPD-12176"]
[542,104.04735,"C4H8O3","(S)-3-Hydroxybutanoate",null,7.932179183265512,null,null,"KEGG_Metacyc_HMDB","ButyrateMetabolism",null,"C03197",null,"HMDB00442","CPD-1843",null,393,null,"WHBMMWSBFZVSSR-VKHMYHEASA-N"]
[543,104.04735,"C4H8O3","Methyl methoxyacetate",null,7.389842306166619,null,null,"KEGG",null,null,"C14601",{"$nulls":3},"6290-49-9",null,null,"QRMHDGWGLNLHMN-UHFFFAOYSA-N"]
[545,104.04735,"C4H8O3","D-2-hydroxybutyrate",null,7.508300819556178,null,null,"Metacyc",{"$nulls":5},"CPD-12253"]
[546,104.04735,"C4H8O3","methyl D-lactate",null,7.782555013008105,null,null,"Metacyc",{"$nulls":5},"CPD-3621","17392-83-5",null,null,"LPEKGGXMPWTOCB-VKHMYHEASA-N"]
[547,104.04735,"C4H8O3","3,4-dihydroxy-2-butanone",null,8.875527623237543,null,null,"Metacyc",{"$nulls":5},"CPD-6485",{"$nulls":3},"SEYLPRWNVFCVRQ-UHFFFAOYSA-N"]
[548,104.04735,"C4H8O3","D-3-hydroxy-butyrate",null,7.932179183265512,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB00357","D-3-HYDROXY-BUTYRATE","300-85-6",37054,null,"WHBMMWSBFZVSSR-UHFFFAOYSA-M"]
[549,104.04735,"C4H8O3","(R)-3-Hydroxyisobutyricacid",null,7.806598427896448,null,"Lipids: Fatty Acyls","HMDB",{"$nulls":4},"HMDB00336",{"$nulls":4},"DBXBTMSZEOQQDU-GSVOUGTGSA-N"]
[550,104.04735,"C4H8O3","Alpha-Hydroxyisobutyricacid",null,7.8256995379311665,null,null,"HMDB",{"$nulls":4},"HMDB00729",null,"594-61-6",50129,3750,"BWLBGMIXKSTLSX-UHFFFAOYSA-N"]
[551,104.05858,"C3H8N2O2","L-2,3-Diaminopropanoate",27.7,49.99167107074651,null,null,"KEGG_Metacyc_HMDB",null,null,"C03401",null,"HMDB02006","L-23-DIAMINOPROPANOATE","4033-39-0",6153,6429,"PECYZEOJVXMISF-REOHCLBHSA-N"]
[552,104.05858,"C3H8N2O2","serinamide",null,27.76554822597759,null,null,"Metacyc",{"$nulls":5},"CPD0-1377",{"$nulls":3},"MGOGKPMIZGEGOZ-UHFFFAOYSA-O"]
[553,{"v":104.0626,"d":"104.06260"},"C8H8","Styrene",null,5.731470799626246,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Ethylbenzene degradation__Styrene degradation","tbr00642+C07083","C07083",null,null,"CPD-1092","100-42-5",9296,null,"PPBRXRYQALVLMV-UHFFFAOYSA-N"]
[554,104.09496,"C4H12N2O","N-hydroxyputrescine",null,34.03853549680276,null,null,"Metacyc",{"$nulls":5},"CPD-11963",null,50435]
[555,{"v":105.0327,"d":"105.03270"},"C5H3N3","Cyanopyrazine",null,8.079140863267455,null,null,"KEGG",null,null,"C02018",{"$nulls":3},"19847-12-2",3982,null,"PMSVVUSIPKHUMT-UHFFFAOYSA-N"]
[556,105.04259,"C3H7NO3","L-Serine",19.62,18.60458057224524,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Methionine metabolism__Cysteine metabolism__Cyanoamino acid metabolism__Sphingolipid metabolism__Methane metabolism__Sulfur metabolism","tbr00260+C00065","C00065",null,"HMDB00187","SER","56-45-1",6301,35687,"MTCFGRXMJLQNBG-REOHCLBHSA-N"]
[557,105.04259,"C3H7NO3","D-Serine",null,18.60458057224524,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","tbr00260+C00740","C00740",null,"HMDB03406","D-SERINE","312-84-5",4245,6920,"MTCFGRXMJLQNBG-UWTATZPHSA-N"]
[558,105.04259,"C3H7NO3","2-nitro-1-propanol",null,8.993194572501814,null,null,"Metacyc",{"$nulls":5},"CPD-8150",{"$nulls":3},"PCNWBUOSTLGPMI-UHFFFAOYSA-N"]
[559,105.05785,"C7H7N","4-vinylpyridine",null,8.652349421313415,null,null,"Metacyc",{"$nulls":5},"CPD-5542",{"$nulls":3},"KFDVPJUYSDEJTH-UHFFFAOYSA-N"]
[560,105.06122,"C4H11NS","3-Methylthiopropanamine",null,13.991288493349376,null,null,"KEGG_Metacyc",null,null,"C03354",null,null,"CPD-631",null,1609,null,"KKYSBGWCYXYOHA-UHFFFAOYSA-N"]
[561,105.07898,"C4H11NO2","Diethanolamine",null,21.572477392548862,"TBR","Lipid Metabolism","KEGG_HMDB","Glycerophospholipid metabolism","tbr00564+C06772","C06772",null,"HMDB04437",null,"111-42-2",4519,3239,"ZBCBWPMODOFKDW-UHFFFAOYSA-N"]
[562,105.07898,"C4H11NO2","2-Amino-2-methyl-1,3-propandiol",null,23.402311661210582,null,null,"KEGG",null,null,"C11260",{"$nulls":3},"115-69-5",991,null,"UXFQFBNBSPQBJW-UHFFFAOYSA-N"]
[563,105.89782,"Ag","Ag2+",null,11.043007935234495,null,null,"KEGG_Metacyc_HMDB",null,null,"C06710",null,"HMDB02659","CPD-1486",null,9141,null,"BQCADISMDOOEFD-UHFFFAOYSA-N"]
[564,105.89782,"Ag","Ag+",null,11.043007935234495,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB02659","AG+","14701-21-4",49468,null,"FOIXSVOLVBLSDH-UHFFFAOYSA-N"]
[565,105.98216,"C3H3O2Cl","cis-3-Chloroacrylic acid",null,6.98792018030904,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG","3-Chloroacrylic acid degradation","tbr00641+C06615","C06615",{"$nulls":3},"1609-93-4",null,null,"MHMUCYJKZUZMNJ-UPHRSURJSA-N"]
[566,105.98216,"C3H3O2Cl","trans-3-Chloroacrylic acid",null,6.98792018030904,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG","3-Chloroacrylic acid degradation","tbr00641+C06614","C06614",{"$nulls":3},"2345-61-1",null,null,"MHMUCYJKZUZMNJ-OWOJBTEDSA-N"]
[567,106.00662,"C3H3FO3","fluoropyruvate",null,8.009427386536558,null,null,"Metacyc",{"$nulls":5},"CPD0-1353",{"$nulls":3},"CXABZTLXNODUTD-UHFFFAOYSA-N"]
[568,106.00885,"C3H6O2S","S-Methylthioglycolate",null,7.118496618228125,null,null,"KEGG_Metacyc",null,null,"C03173",null,null,"S-METHYLTHIOGLYCOLATE","2444-37-3",8966,null,"HGTBAIVLETUVCG-UHFFFAOYSA-N"]
[569,106.00885,"C3H6O2S","3-mercaptopropionate",null,7.137564070176758,null,null,"Metacyc",{"$nulls":5},"CPD-7673",{"$nulls":3},"DKIDEFUBRARXTE-UHFFFAOYSA-M"]
[570,106.02661,"C3H6O4","D-Glycerate",null,9.618067790173821,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Glycerolipid metabolism__Glyoxylate and dicarboxylate metabolism","tbr00260+C00258","C00258",null,"HMDB00139","GLYCERATE","473-81-4",4187,280,"RBNPOMFGQQGHHO-UWTATZPHSA-N"]
[571,106.02661,"C3H6O4","L-Glycericacid",null,9.618067790173821,null,null,"HMDB",{"$nulls":4},"HMDB06372",{"$nulls":4},"RBNPOMFGQQGHHO-REOHCLBHSA-N"]
[572,106.03132,"CH6N4S","Thiocarbohydrazide",null,13.794454631981658,null,null,"KEGG",null,null,"C11214",{"$nulls":3},"2231-57-4",null,null,"LJTFFORYSFGNCT-UHFFFAOYSA-N"]
[573,106.04187,"C7H6O","Benzaldehyde",null,6.28156544211876,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Toluene and xylene degradation","tbr00622+C00261","C00261",null,"HMDB06115","BENZALDEHYDE","100-52-7",3019,null,"HUMNYLRZRPPJDN-UHFFFAOYSA-N"]
[574,106.04524,"C4H10OS","methionol",null,6.834435670570999,null,null,"Metacyc","methionine degradation III",{"$nulls":4},"CPD-7037",null,49019,null,"CZUGFKJYCPYHHV-UHFFFAOYSA-N"]
[575,{"v":106.063,"d":"106.06300"},"C4H10O3","Diethylene glycol",null,8.368199182009874,null,null,"KEGG",null,null,"C14689",{"$nulls":3},"111-46-6",34700,null,"MTHSVFCYNBDYFN-UHFFFAOYSA-N"]
[576,106.07825,"C8H10","p-Xylene",null,5.707341498784396,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","tbr00622+C06756","C06756",null,null,"CPD-1422","106-42-3",10633,null,"URLKBWYHVLBVBO-UHFFFAOYSA-N"]
[577,106.07825,"C8H10","Ethylbenzene",null,5.631443830327285,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Ethylbenzene degradation","tbr00642+C07111","C07111",null,null,"ETHYLBENZENE","100-41-4",4898,null,"YNQLUTRBYVCPMQ-UHFFFAOYSA-N"]
[578,106.07825,"C8H10","m-Xylene",null,5.707341498784396,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","tbr00622+C07208","C07208",null,null,"META-XYLENE","108-38-3",10590,null,"IVSZLXZYQVIEFR-UHFFFAOYSA-N"]
[579,106.07825,"C8H10","o-Xylene",null,5.707341498784396,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","tbr00622+C07212","C07212",null,null,"CPD-1421","95-47-6",10611,null,"CTQNGGLPUBDAKN-UHFFFAOYSA-N"]
[580,106.09063,"C4H11FN2","monofluoromethylputrescine",null,56.980922503640016,null,null,"Metacyc",{"$nulls":5},"CPD0-1239",{"$nulls":3},"MLGYPSMVMFEFLH-UHFFFAOYSA-P"]
[581,107.03711,"C6H5NO","Nitrosobenzene",null,6.08040741666273,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Naphthalene and anthracene degradation","tbr00626+C06876","C06876",null,null,"NITROSOBENZENE","586-96-9",7597,null,"NLRKCXQQSUWLCH-UHFFFAOYSA-N"]
[582,107.03711,"C6H5NO","Pyridine-3-aldehyde",null,8.77371263268306,null,null,"KEGG_Metacyc",null,null,"C07327",null,null,"CPD-9060","500-22-1",null,null,"QJZUKDFHGGYHMC-UHFFFAOYSA-N"]
[583,107.03711,"C6H5NO","2-pyridinecarboxaldehyde",null,7.511937031459126,null,null,"Metacyc",{"$nulls":5},"CPD0-2011",{"$nulls":3},"CSDSSGBPEUDDEE-UHFFFAOYSA-N"]
[584,107.03826,"C3H6FNO2","3-Fluoro-D-alanine",null,15.182222830537045,null,null,"KEGG",null,null,"C02638",{"$nulls":6},"UYTSRQMXRROFPU-UWTATZPHSA-N"]
[585,107.03826,"C3H6FNO2","alpha-Fluoro-beta-alanine",null,15.642875766852013,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - other enzymes","tbr00983+C16632","C16632",{"$nulls":3},"3821-81-6",null,null,"OJQNRNQELNLWHH-UHFFFAOYSA-N"]
[586,107.03826,"C3H6FNO2","&beta;-fluoro-L-alanine",null,15.182222830537045,null,null,"Metacyc",{"$nulls":5},"CPD0-1335"]
[587,{"v":107.0735,"d":"107.07350"},"C7H9N","N-Methylaniline",null,9.050795907728897,null,null,"KEGG_Metacyc",null,null,"C02299",null,null,"N-METHYLANILINE","100-61-8",7312,null,"AFBPFSWMIHJQDM-UHFFFAOYSA-N"]
[588,{"v":107.0735,"d":"107.07350"},"C7H9N","Benzylamine",null,13.331737417800893,null,null,"KEGG_Metacyc",null,null,"C15562",null,null,"BENZYLAMINE","100-46-9",40538,null,"WGQKYBSKWIADBV-UHFFFAOYSA-N"]
[589,{"v":107.0735,"d":"107.07350"},"C7H9N","2-Aminotoluene",null,7.284051272966048,null,null,"KEGG",null,null,"C14403",{"$nulls":3},"95-53-4",null,null,"RNVCVTLRINQCPJ-UHFFFAOYSA-N"]
[590,107.99781,"C3H5O2Cl","[FA (3:0)] 2-chloro-propanoic acid",null,6.996790709487807,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01090027",{"$nulls":5},"GAWAYYRQGQZKCR-UHFFFAOYSA-N"]
[591,107.99781,"C3H5O2Cl","[FA (3:0)] 2S-chloropropanoic acid",null,6.996790709487807,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01090032",{"$nulls":5},"GAWAYYRQGQZKCR-REOHCLBHSA-N"]
[592,107.99781,"C3H5O2Cl","[FA (3:0)] 2R-chloropropanoic acid",null,6.996790709487807,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01090033",{"$nulls":5},"GAWAYYRQGQZKCR-UWTATZPHSA-N"]
[593,107.99935,"CH4N2O2S","thiourea dioxide",null,10.009637423685989,null,null,"Metacyc",{"$nulls":5},"CPD0-1038",{"$nulls":3},"FYOWZTWVYZOZSI-UHFFFAOYSA-N"]
[594,108.02113,"C6H4O2","p-Benzoquinone",null,6.916807780182859,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","gamma-Hexachlorocyclohexane degradation__Riboflavin metabolism","tbr00361+C00472","C00472",null,"HMDB03364","P-BENZOQUINONE","106-51-4",8730,6905,"AZQWKYJCGOJGHM-UHFFFAOYSA-N"]
[595,108.02113,"C6H4O2","1,2-Benzoquinone",null,6.682208958218772,null,null,"KEGG_Metacyc_HMDB",null,null,"C02351",null,"HMDB12133","CPD-385","583-63-1",484,null,"WOAHJDHKFWSLKE-UHFFFAOYSA-N"]
[596,{"v":108.0245,"d":"108.02450"},"C3H8O2S","3-mercapto-1,2-propanediol",null,8.40934790269242,null,null,"Metacyc",{"$nulls":5},"CPD0-1951",{"$nulls":3},"PJUIMOJAAPLTRJ-UHFFFAOYSA-N"]
[598,108.05752,"C7H8O","4-Cresol",null,6.1769976972513945,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Toluene and xylene degradation__Trinitrotoluene degradation","tbr00622+C01468","C01468",null,"HMDB01858","CPD-108","106-44-5",1816,4236,"IWDCLRJOBJJRNH-UHFFFAOYSA-N"]
[599,108.05752,"C7H8O","o-Cresol",null,6.176997697021298,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Toluene and xylene degradation","tbr00622+C01542","C01542",null,"HMDB02055","CPD-109","95-48-7",10609,null,"QWVGKYWNOKOFNN-UHFFFAOYSA-N"]
[597,108.05752,"C7H8O","Benzyl alcohol",null,6.653574866897441,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Toluene and xylene degradation","tbr00622+C00556","C00556",null,"HMDB03119","BENZYL-ALCOHOL","100-51-6",3053,null,"WVDDGKGOMKODPV-UHFFFAOYSA-N"]
[600,108.05752,"C7H8O","3-Cresol",null,6.176997667323388,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Toluene and xylene degradation","tbr00622+C01467","C01467",null,"HMDB02048","CPD-112","108-39-4",1476,null,"RLSSMJSEOOYNOY-UHFFFAOYSA-N"]
[601,108.05752,"C7H8O","Anisole",null,6.202733923534646,null,null,"KEGG_Metacyc",null,null,"C01403",null,null,"CPD-395","100-66-3",2736,null,"RDOXTESZEPMUJZ-UHFFFAOYSA-N"]
[602,108.06875,"C6H8N2","Phenylhydrazine",5.94,10.396320022119827,null,null,"KEGG_Metacyc",null,null,"C02304",null,null,"PHENYLHYDRAZINE","100-63-0",8099,null,"HKOOXMFOFWEVGF-UHFFFAOYSA-N"]
[603,108.06875,"C6H8N2","Phenylenediamine",null,15.38831604537882,null,null,"KEGG_Metacyc",null,null,"C02454",null,null,"CPD-10835","25265-76-3",8092,null,"WZCQRUWWHSTZEM-UHFFFAOYSA-N"]
[604,108.06875,"C6H8N2","1,2-Diaminobenzene",null,11.551867024624558,null,null,"KEGG_Metacyc",null,null,"C14402",null,null,"CPD-9107","95-54-5",34043,null,"GEYOCULIXLDCMW-UHFFFAOYSA-N"]
[605,109.01975,"C2H7NO2S","Hypotaurine",null,12.787515869552808,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Taurine and hypotaurine metabolism","tbr00430+C00519","C00519",null,"HMDB00965","HYPOTAURINE","300-84-5",5839,281,"VVIUBCNYACGLLV-UHFFFAOYSA-N"]
[606,109.02896,"C6H5O2","Benzosemiquinone",null,6.430654728145521,null,null,"KEGG_Metacyc",null,null,"C02389",null,null,"BENZOSEMIQUINONE",{"$nulls":3},"XLHUBROMZOAQMV-UHFFFAOYSA-N"]
[607,109.02896,"C6H5O2","o-Benzosemiquinone",null,6.4306544771914576,null,null,"KEGG",null,null,"C05060",{"$nulls":6},"KQFIBEWFMDGKRQ-UHFFFAOYSA-N"]
[609,109.05276,"C6H7NO","2-Aminophenol",null,10.118371043683881,"TBR","Amino Acid Metabolism","KEGG_Metacyc","Tryptophan metabolism__Naphthalene and anthracene degradation","tbr00380+C01987","C01987",null,null,"2-AMINOPHENOL","95-55-6",1023,null,"CDAWCLOXVUBKRW-UHFFFAOYSA-N"]
[608,109.05276,"C6H7NO","4-Hydroxyaniline",null,11.696620612908454,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","gamma-Hexachlorocyclohexane degradation__2,4-Dichlorobenzoate degradation","tbr00361+C02372","C02372",null,"HMDB01169","CPD-259","123-30-8",1856,6051,"PLIKAWJENQZMHA-UHFFFAOYSA-N"]
[610,109.05276,"C6H7NO","N-Hydroxyarylamine",null,7.759595034169374,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Naphthalene and anthracene degradation","tbr00626+C02720","C02720",null,null,"HYDROXYAMINOBENZENE","100-65-2",7299,null,"CKRZKMFTZCFYGB-UHFFFAOYSA-N"]
[611,109.05276,"C6H7NO","m-Aminophenol",null,9.152262138857918,null,null,"KEGG",null,null,"C05058",{"$nulls":3},"591-27-5",10585,null,"CWLKGDAVCFYWJK-UHFFFAOYSA-N"]
[612,109.05276,"C6H7NO","&alpha;-picoline N-oxide",null,8.918232727325893,null,null,"Metacyc",{"$nulls":5},"CPD0-2012"]
[613,109.05276,"C6H7NO","3-picoline N-oxide",null,9.183929078256,null,null,"Metacyc",{"$nulls":5},"CPD0-2084",{"$nulls":3},"DMGGLIWGZFZLIY-UHFFFAOYSA-N"]
[614,109.05276,"C6H7NO","4-picoline N-oxide",null,9.191618286791314,null,null,"Metacyc",{"$nulls":5},"CPD0-2085",{"$nulls":3},"IWYYIZOHWPCALJ-UHFFFAOYSA-N"]
[615,{"v":109.064,"d":"109.06400"},"C5H7N3","Brunfelsamidine",null,32.06948657453117,null,null,"KEGG",null,null,"C10133",{"$nulls":3},"97744-98-4",null,null,"XVEVWOAHSYZRQE-UHFFFAOYSA-N"]
[616,{"v":109.064,"d":"109.06400"},"C5H7N3","Dap",null,13.578622974242226,null,null,"Metacyc",{"$nulls":5},"DAP",{"$nulls":3},"VHNQIURBCCNWDN-UHFFFAOYSA-O"]
[617,109.08915,"C7H11N","Cyclohexyl isocyanide",null,9.41398596512903,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","tbr00930+C11520","C11520",null,null,"CYCLOHEXYL-ISOCYANIDE","931-53-3",4016,null,"XYZMOVWWVXBHDP-UHFFFAOYSA-N"]
[618,{"v":109.9003,"d":"109.90030"},"Cl2Ca","Calcium chloride anhydrous",null,7.71483346704606,null,null,"KEGG_Metacyc",null,null,"C08130",null,null,"CPD0-1589","10043-52-4",3312,null,"UXVMQQNJUSDDNG-UHFFFAOYSA-L"]
[619,109.96347,"C2H6Se","Dimethyl selenide",null,7.2413093503308605,null,null,"KEGG_Metacyc",null,null,"C02535",null,null,"CPD-12005","593-79-3",null,null,"RVIXKDRPFPUUOO-UHFFFAOYSA-N"]
[620,109.96901,"C3H4Cl2","trans-1,3-Dichloropropene",null,6.167274573863976,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","3-Chloroacrylic acid degradation","tbr00641+C06609","C06609",null,"HMDB13592","CPD-9112","10061-02-6",18624,null,"UOORRWUZONOOLO-OWOJBTEDSA-N"]
[621,109.96901,"C3H4Cl2","cis-1,3-Dichloropropene",null,6.167274573863976,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_HMDB","3-Chloroacrylic acid degradation","tbr00641+C06610","C06610",null,"HMDB13592",null,"10061-01-5",18809,null,"UOORRWUZONOOLO-UPHRSURJSA-N"]
[622,{"v":109.9769,"d":"109.97690"},"CH3O4P","phosphonoformaldehyde",null,12.855328866948346,null,null,"KEGG_Metacyc",null,null,"C17943",null,null,"CPD-11736",{"$nulls":3},"DEBRGDVXKPMWQZ-UHFFFAOYSA-N"]
[623,110.00376,"C2H6O3S","ethanesulfonate",null,11.097742410526891,null,null,"Metacyc",{"$nulls":5},"CPD-10434",{"$nulls":3},"CCIVGXIOQKPBKL-UHFFFAOYSA-M"]
[624,110.00376,"C2H6O3S","methylmethanesulfonate",null,8.215859963708839,null,null,"Metacyc",{"$nulls":5},"CPD-7038",null,25255,null,"MBABOKRGFJTBAE-UHFFFAOYSA-N"]
[625,110.01328,"C2H7O3P","ethylphosphonate",null,10.520334304123642,null,null,"Metacyc",{"$nulls":5},"CPD0-1075",{"$nulls":3},"GATNOFPXSDHULC-UHFFFAOYSA-N"]
[626,110.01346,"C3H7ClO2","3-choro-1,2-propanediol",null,8.014166252548222,null,null,"Metacyc",{"$nulls":5},"CPD0-1953"]
[627,110.01902,"C6H6S","thiophenol",null,6.242549143941387,null,null,"Metacyc",{"$nulls":5},"CPD-8132",{"$nulls":3},"RMVRSNDYEFQCLF-UHFFFAOYSA-M"]
[628,110.03678,"C6H6O2","p-Benzenediol",null,6.768349003275148,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Tyrosine metabolism__gamma-Hexachlorocyclohexane degradation__Bisphenol A degradation__2,4-Dichlorobenzoate degradation__Riboflavin metabolism","tbr00350+C00530","C00530",null,"HMDB02434","HYDROQUINONE","123-31-9",5793,6681,"QIGBRXMKCJKVMJ-UHFFFAOYSA-N"]
[629,110.03678,"C6H6O2","Catechol",null,6.768348717455684,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Benzoate degradation via hydroxylation__Fluorobenzoate degradation__Naphthalene and anthracene degradation__Fluorene degradation__Carbazole degradation__Benzoate degradation via CoA ligation","tbr00362+C00090","C00090",null,"HMDB00957","CATECHOL","120-80-9",3467,282,"YCIMNLLNPGFGHC-UHFFFAOYSA-N"]
[630,110.03678,"C6H6O2","Resorcinol",null,6.768347986214438,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","gamma-Hexachlorocyclohexane degradation","tbr00361+C01751","C01751",null,null,"CPD-623","108-46-3",8812,null,"GHMLBKRAJCXXBS-UHFFFAOYSA-N"]
[631,110.03678,"C6H6O2","[FA (6:2/2:0)] 2,4-hexadienedial",null,7.025817792068871,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000011",{"$nulls":5},"NDCAAPXLWRAESY-ZPUQHVIOSA-N"]
[632,110.03678,"C6H6O2","5-Methyl-2-furaldehyde",null,6.787144916918107,null,null,"KEGG",null,null,"C11115",{"$nulls":3},"620-02-0",null,null,"OUDFNZMQXZILJD-UHFFFAOYSA-N"]
[633,110.04801,"C5H6N2O","Imidazole-4-acetaldehyde",null,11.45716053875462,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Histidine metabolism","tbr00340+C05130","C05130",null,"HMDB03905","IMIDAZOLE_ACETALDEHYDE","645-14-7",5874,null,"MQSRGWNVEZRLDK-UHFFFAOYSA-N"]
[634,110.04801,"C5H6N2O","N-Acetylimidazole",null,9.307173773651119,null,null,"KEGG_Metacyc",null,null,"C02560",null,null,"CPD-434","2466-76-4",7204,null,"VIHYIVKEECZGOU-UHFFFAOYSA-N"]
[635,110.07316,"C7H10O","[FA (7:2)] 2,4-heptadienal",null,5.984230325523422,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000024",{"$nulls":5},"SATICYYAWWYRAM-VNKDHWASSA-N"]
[636,110.07316,"C7H10O","[FA (7:2)] 4,6-heptadienal",null,6.01772296929889,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000025",{"$nulls":5},"LRXHBCFIMDSOLD-ONEGZZNKSA-N"]
[637,110.99901,"CH5NO3S","aminomethanesulfonate",null,15.08254385982369,null,null,"Metacyc",{"$nulls":5},"CPD-10559",{"$nulls":3},"OBESRABRARNZJB-UHFFFAOYSA-M"]
[638,111.00853,"CH6NO3P","AMPA",null,14.899940052199883,null,null,"KEGG_Metacyc",null,null,"C11033",null,null,"CPD0-1074","1066-51-9",2358,null,"MGRVRXRGTBOSHW-UHFFFAOYSA-N"]
[639,111.03203,"C5H5NO2","Pyrrole-2-carboxylate",null,7.233042485057954,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism","tbr00330+C05942","C05942",null,"HMDB04230","PYRROLE-2-CARBOXYLATE","634-97-9",8684,3787,"WRHZVMBBRYBTKZ-UHFFFAOYSA-N"]
[640,111.03203,"C5H5NO2","2,5-Dihydroxypyridine",null,8.444168974614122,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Nicotinate and nicotinamide metabolism","tbr00760+C01059","C01059",null,null,"2-5-DIHYDROXYPYRIDINE","5154-01-08",937,null,"CHGPEDOMXOLANF-UHFFFAOYSA-N"]
[641,111.03203,"C5H5NO2","2,6-Dihydroxypyridine",null,7.85062601147005,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Nicotinate and nicotinamide metabolism","tbr00760+C03056","C03056",null,null,"CPD-123","626-06-2",953,null,"WLFXSECCHULRRO-UHFFFAOYSA-N"]
[642,111.03203,"C5H5NO2","3,4-Dihydroxypyridine",null,8.340766089618853,null,null,"KEGG_Metacyc","mimosine biosynthesis",null,"C02932",null,null,"DIHYDROXYPIRIDIN-CPD","10182-48-6",1389,null,"ZCUUVWCJGRQCMZ-UHFFFAOYSA-N"]
[643,111.03203,"C5H5NO2","3-hydroxy-4h-pyrid-4-one",null,8.340766089618853,null,null,"KEGG_Metacyc",null,null,"C03927",null,null,"3-HYDROXY-4H-PYRID-4-ONE",null,28630]
[644,111.03203,"C5H5NO2","N-methylmaleimide",null,8.294252824558047,null,null,"Metacyc",{"$nulls":5},"CPD-28",{"$nulls":3},"SEEYREPSKCQBBF-UHFFFAOYSA-N"]
[645,111.03203,"C5H5NO2","hydroxypyridine N-oxide",null,10.595696852233024,null,null,"Metacyc",{"$nulls":5},"HYDROXYPYRIDINE-N-OXIDE",{"$nulls":3},"UUOCOSWXLKRDRD-UHFFFAOYSA-N"]
[646,111.04326,"C4H5N3O","Cytosine",19.98,12.200327996142974,"TBR","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism","tbr00240+C00380","C00380",null,"HMDB00630","CYTOSINE","71-30-7",4072,283,"OPTASPLRGRRNAP-UHFFFAOYSA-N"]
[647,111.04843,"C6H6FN","2-Fluoroaniline",null,6.885022675329775,null,null,"KEGG",null,null,"C11010",{"$nulls":3},"348-54-9",1095,null,"FTZQXOJYPFINKJ-UHFFFAOYSA-N"]
[648,111.04843,"C6H6FN","3-Fluoroaniline",null,7.345745345650528,null,null,"KEGG",null,null,"C11013",{"$nulls":3},"372-19-0",1503,null,"QZVQQUVWFIZUBQ-UHFFFAOYSA-N"]
[649,111.04843,"C6H6FN","4-Fluoroaniline",null,8.13888465718968,null,null,"KEGG",null,null,"C11014",{"$nulls":3},"371-40-4",1827,null,"KRZCOLNOCZKSDF-UHFFFAOYSA-N"]
[650,111.07965,"C5H9N3","1H-Imidazole-4-ethanamine",null,33.03471500767607,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Histidine metabolism","tbr00340+C00388","C00388",null,"HMDB00870","HISTAMINE","51-45-6",817,68,"NTYJJOPFIAHURM-UHFFFAOYSA-N"]
[651,111.94827,"C2H2OCl2","1,1-Dichloroethylene epoxide",null,6.7706956174367825,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Metabolism of xenobiotics by cytochrome P450","tbr00980+C14857","C14857",{"$nulls":3},"68226-83-5",null,null,"DPVAHOUXGQHEOI-UHFFFAOYSA-N"]
[652,111.94827,"C2H2OCl2","2,2-Dichloroacetaldehyde",null,6.825094177843639,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Metabolism of xenobiotics by cytochrome P450","tbr00980+C14858","C14858",{"$nulls":3},"79-02-7",null,null,"NWQWQKUXRJYXFH-UHFFFAOYSA-N"]
[653,111.94827,"C2H2OCl2","Chloroacetyl chloride",null,6.863560599447938,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Metabolism of xenobiotics by cytochrome P450","tbr00980+C14859","C14859",{"$nulls":3},"79-04-9",null,null,"VGCXGMAHQTYDJK-UHFFFAOYSA-N"]
[654,111.98303,"CH4O4S","Monomethyl sulfate",null,11.116955134571514,null,null,"KEGG_Metacyc",null,null,"C02704",null,null,"CPD-545","75-93-4",6982,null,"JZMJDSHXVKJFKW-UHFFFAOYSA-N"]
[655,111.98303,"CH4O4S","2-hydroxymethanesulfonate",null,13.735846532648754,null,null,"Metacyc",{"$nulls":5},"CPD-10560",{"$nulls":3},"DETXZQGDWUJKMO-UHFFFAOYSA-N"]
[656,111.99255,"CH5O4P","Hydroxymethylphosphonate",null,12.980898723234684,null,"Amino Acid Metabolism","KEGG_Metacyc","Aminophosphonate metabolism","tbr00440+C06455","C06455",null,null,"CPD-11729",{"$nulls":3},"GTTBQSNGUYHPNK-UHFFFAOYSA-N"]
[657,111.99255,"CH5O4P","methylphosphate",null,12.07597576914587,null,null,"Metacyc",{"$nulls":5},"CPD-10815"]
[658,112.00798,"C6H5Cl","Chlorobenzene",null,5.912745198677023,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","gamma-Hexachlorocyclohexane degradation__Naphthalene and anthracene degradation","tbr00361+C06990","C06990",null,null,"CHLOROBENZENE","108-90-7",3623,null,"MVPPADPHJFYWMZ-UHFFFAOYSA-N"]
[659,112.01605,"C5H4O3","2-Furoate",null,7.261016580702444,null,null,"KEGG_Metacyc_HMDB",null,null,"C01546",null,"HMDB00617","2-FUROATE","88-14-2",1101,2266,"SMNDYUVBFMFKNZ-UHFFFAOYSA-N"]
[660,112.01605,"C5H4O3","2-oxopenta-3,4-dienoate",null,6.984438773538052,null,null,"Metacyc","hypoglycin biosynthesis",{"$nulls":4},"CPD-9734",{"$nulls":3},"BHAKTUBFIPSXEW-UHFFFAOYSA-M"]
[661,112.01605,"C5H4O3","itaconic anhydride",null,7.430748199314635,null,null,"Metacyc",{"$nulls":5},"ITACONIC-ANHYDRIDE",{"$nulls":3},"OFNISBHGPNMTMS-UHFFFAOYSA-N"]
[662,112.01605,"C5H4O3","3-Furoicacid",null,6.992930740362279,null,null,"HMDB",{"$nulls":4},"HMDB00444",{"$nulls":3},5433,"IHCCAYCGZOLTEU-UHFFFAOYSA-N"]
[663,112.02728,"C4H4N2O2","Uracil",7.78,9.060289432438882,"Trypanocyc_TBR","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism__beta-Alanine metabolism__Pantothenate and CoA biosynthesis","tbr00240+C00106","C00106",null,"HMDB00300","URACIL","66-22-8",9882,258,"ISAKRJDGNUQOIC-UHFFFAOYSA-N"]
[664,112.03244,"C6H5FO","4-Fluorophenol",null,6.40614166185132,null,null,"KEGG",null,null,"C16485",{"$nulls":3},"371-41-5",null,null,"RHMPLDJJXGPMEX-UHFFFAOYSA-N"]
[665,112.03851,"C3H4N4O","5-azacytosine",null,10.034906385561758,null,null,"Metacyc",{"$nulls":5},"CPD-9334",{"$nulls":3},"MFEFTTYGMZOIKO-UHFFFAOYSA-N"]
[666,112.05243,"C6H8O2","sorbate",null,6.3365104812229935,null,"Lipids: Fatty Acyls","Metacyc_Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030100",null,"CPD-3624","110-44-1",36550,null,"WSWCOQWTEOXDQX-MQQKCMAXSA-N"]
[667,112.05243,"C6H8O2","trans-1,2-Dihydrobenzene-1,2-diol",null,8.244445671216281,null,null,"KEGG_Metacyc_HMDB",null,null,"C04221",null,"HMDB01164","CPD-289",null,10702,null,"YDRSQRPHLBEPTP-PHDIDXHHSA-N"]
[668,112.05243,"C6H8O2","Cyclohexane-1,3-dione",null,7.078939742745962,null,null,"KEGG_Metacyc",null,null,"C01066",null,null,"CYCLOHEXANE-13-DIONE","504-02-9",4010,null,"HJSLFCCWAKVHIW-UHFFFAOYSA-N"]
[669,112.05243,"C6H8O2","cis-1,2-Dihydrobenzene-1,2-diol",null,8.244445716891494,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Naphthalene and anthracene degradation","tbr00626+C04091","C04091",null,null,"CPD-288",null,10457,null,"YDRSQRPHLBEPTP-OLQVQODUSA-N"]
[670,112.05243,"C6H8O2","Cyclohexan-1,2-dione",null,6.682208958219165,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","tbr00930+C06105","C06105",null,null,"CPD0-1349","765-87-7",4008,null,"OILAIQUEIWYQPH-UHFFFAOYSA-N"]
[671,112.05243,"C6H8O2","[FA (5:1)] 2-(2-cyclopentenyl)-ethanoic acid",null,5,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030187"]
[672,112.05243,"C6H8O2","[FA (6:2)] 3,5-hexadienoic acid",null,6.378593618762613,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030451",{"$nulls":5},"KRMCNXUYEWISGE-ONEGZZNKSA-N"]
[673,112.05243,"C6H8O2","[FA (6:1)] 3-hexynoic acid",null,6.22206245460044,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030498",{"$nulls":5},"JHBKYZNFFMIFDA-UHFFFAOYSA-N"]
[674,112.05243,"C6H8O2","[FA (6:1)] 4-hexynoic acid",null,5,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030499",{"$nulls":5},"VTZDPQGGOUEESD-UHFFFAOYSA-N"]
[675,112.05243,"C6H8O2","[FA (6:1)] 5-hexynoic acid",null,6.527684085862671,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030500",{"$nulls":5},"VPFMEXRVUOPYRG-UHFFFAOYSA-N"]
[676,112.05243,"C6H8O2","[FA (6:1/2:0)] 2-hexenedial",null,6.837080855343318,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000009",{"$nulls":5},"LNRGVCBUONGIKW-HNQUOIGGSA-N"]
[677,112.05243,"C6H8O2","[FA (6:1/2:0)] 3-hexenedial",null,7.127233650224511,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000010",{"$nulls":5},"ZDJQEPWXARFGAE-OWOJBTEDSA-N"]
[678,112.05243,"C6H8O2","[FA hydroxy(6:2)] 6-hydroxy-2,4-hexadienal",null,7.2273904737531485,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000017",{"$nulls":5},"PCYZGEHNECVSCF-ZPUQHVIOSA-N"]
[679,112.05243,"C6H8O2","Arene diol",null,8.244445716891494,null,null,"KEGG_HMDB",null,null,"C01666",null,"HMDB01164"]
[680,112.05243,"C6H8O2","1,4-Cyclohexanedione",null,7.534356611124175,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Carbazole degradation","tbr00629+C08063","C08063",{"$nulls":3},"637-88-7",535,null,"DCZFGQYXRKMVFG-UHFFFAOYSA-N"]
[681,112.05243,"C6H8O2","Parasorbic acid",null,6.748303961200056,null,null,"KEGG",null,null,"C08502",{"$nulls":3},"10048-32-5",null,null,"DYNKRGCMLGUEMN-YFKPBYRVSA-N"]
[682,112.05243,"C6H8O2","cis-benzene dihydrodiol",null,8.244445716891494,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB01164","CPD-8825",{"$nulls":3},"YDRSQRPHLBEPTP-LWOQYNTDSA-N"]
[683,112.08882,"C7H12O","[FA (7:1)] 2-heptenal",null,5.687844386546365,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000019",{"$nulls":3},546195,null,"NDFKTBCGKNOHPJ-AATRIKPKSA-N"]
[684,112.08882,"C7H12O","[FA (7:1)] 3-heptenal",null,5.860462928751271,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000020",{"$nulls":5},"ORAQCSKNITWHDW-SNAWJCMRSA-N"]
[685,112.08882,"C7H12O","[FA (7:1)] 4-heptenal",null,5.860462928755958,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000021",{"$nulls":5},"VVGOCOMZRGWHPI-ONEGZZNKSA-N"]
[686,112.08882,"C7H12O","[FA (7:1)] 5-heptenal",null,5.860462928756165,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000022",{"$nulls":5},"UDOAKURRCZMWOJ-NSCUHMNNSA-N"]
[687,112.08882,"C7H12O","[FA (7:1)] 6-heptenal",null,5.71633421190784,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000023",{"$nulls":5},"IOXPXHVBWFDRGS-UHFFFAOYSA-N"]
[688,112.08882,"C7H12O","1-methylcyclohexene oxide",null,6.459816595578055,null,null,"Metacyc",{"$nulls":5},"CPD-10094",{"$nulls":3},"FIEKVYPYFQSFTP-UHFFFAOYSA-N"]
[689,112.89608,"Cd","Cd2+",null,9.89154283959681,null,null,"KEGG_Metacyc_HMDB",null,null,"C01413",null,"HMDB03638","CD+2",null,48775,null,"WLZRMCYVCSSEQC-UHFFFAOYSA-N"]
[690,112.93671,"HO3S2","Thiosulfate",null,7.473614165333791,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Cysteine metabolism__Sulfur metabolism","tbr00270+C00320","C00320",null,"HMDB00257","S2O3",null,33541,5260,"DHCDFWKWKRSZHF-UHFFFAOYSA-M"]
[691,{"v":112.9878,"d":"112.98780"},"H4NO4P","O-Phosphorylhydroxylamine",null,16.471453851448302,null,null,"KEGG",null,null,"C03629",{"$nulls":4},7698,null,"JZTPOMIFAFKKSK-UHFFFAOYSA-N"]
[692,113.01129,"C4H3NO3","Nitrofuran",null,7.571389028781084,null,null,"KEGG",null,null,"C14414",{"$nulls":3},"609-39-2",34890,null,"FUBFWTUFPGFHOJ-UHFFFAOYSA-N"]
[693,113.02253,"C3H3N3O2","Azomycin",null,8.43416528969332,null,null,"KEGG",null,null,"C14531",{"$nulls":3},"527-73-1",null,null,"YZEUHQHUFTYLPH-UHFFFAOYSA-N"]
[694,113.04768,"C5H7NO2","(S)-1-Pyrroline-5-carboxylate",null,13.285331176870697,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glutamate metabolism__Arginine and proline metabolism","tbr00250+C03912","C03912",null,"HMDB01301","L-DELTA1-PYRROLINE_5-CARBOXYLATE","2906-39-0",371,6145,"DWAKNKKXGALPNW-BYPYZUCNSA-N"]
[695,113.04768,"C5H7NO2","1-Pyrroline-2-carboxylate",null,7.2406481841996015,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__D-Arginine and D-ornithine metabolism","tbr00330+C03564","C03564",null,"HMDB06875","1-PYROLINE-2-CARBOXYLATE",null,683,null,"RHTAIKJZSXNELN-UHFFFAOYSA-N"]
[696,113.04768,"C5H7NO2","3,4-Dihydro-2H-Pyrrole-2-carboxylate",null,13.285331176870697,null,null,"KEGG_Metacyc",null,null,"C04322",null,null,"CPD-478",null,1372,null,"DWAKNKKXGALPNW-UHFFFAOYSA-N"]
[697,113.04768,"C5H7NO2","Glutarimide",null,8.555611507947653,null,null,"KEGG_Metacyc",null,null,"C07275",null,null,"GLUTARIMIDE","1121-89-7",5435,null,"KNCYXPMJDCCGSJ-UHFFFAOYSA-N"]
[698,113.04768,"C5H7NO2","3,4-dehydroproline",null,14.72298885551903,null,null,"Metacyc",{"$nulls":5},"CPD0-1103",{"$nulls":3},"OMGHIGVFLOPEHJ-UHFFFAOYSA-N"]
[699,113.04768,"C5H7NO2","2-amino-2,4-penta-dienoate",null,13.756246179010112,null,null,"Metacyc",{"$nulls":5},"CPD-11172"]
[700,113.05891,"C4H7N3O","Creatinine",19.1,10.810387927334745,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism","tbr00330+C00791","C00791",null,"HMDB00562","CREATININE","60-27-5",3910,8,"DDRJAANPRJIHGJ-UHFFFAOYSA-N"]
[701,113.08406,"C6H11NO","epsilon-Caprolactam",null,7.610285873237956,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","tbr00930+C06593","C06593",null,null,"CPD-883","105-60-2",10555,null,"JBKVHLHDHHXQEQ-UHFFFAOYSA-N"]
[702,113.90978,"CCl2S","thiophosgene",null,6.1140751678795615,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","carbon tetrachloride degradation III",{"$nulls":4},"CPD-8213",null,29366,null,"ZWZVWGITAAIFPS-UHFFFAOYSA-N"]
[703,113.94454,"H2O3S2","H2S2O3",null,7.9562082598629456,null,null,"KEGG_Metacyc","sulfur disproportionation II (aerobic) __ superpathway of sulfur oxidation (Acidianus ambivalens) __ superpathway of tetrathionate reduction (Salmonella typhimurium) __ tetrathionate reduction I (to thiosulfate) __ sulfate reduction IV (dissimilatory)",null,"C05529",null,null,"S2O3",null,5587,null,"DHCDFWKWKRSZHF-UHFFFAOYSA-N"]
[704,113.95405,"H3O3PS","thiophosphate",null,9.151164628908974,null,null,"Metacyc",{"$nulls":5},"CPD-3734",{"$nulls":3},"RYYWUUFWQRZTIU-UHFFFAOYSA-K"]
[705,113.99531,"C4H2O4","Acetylenedicarboxylate",null,10.943934978992576,"TBR","Carbohydrate Metabolism","KEGG_Metacyc","Pyruvate metabolism","tbr00620+C03248","C03248",null,null,"CPD-1831","142-45-0",2420,null,"YTIVTFGABIZHHX-UHFFFAOYSA-N"]
[706,114.00654,"C3H2N2O3","parabanate",null,9.547569593867864,null,null,"Metacyc",{"$nulls":5},"CPD-3685","120-89-8",null,null,"ZFLIKDUSUDBGCD-UHFFFAOYSA-N"]
[707,114.02517,"C4H6N2S","methimazole",null,7.205072249812544,null,null,"KEGG_Metacyc",null,null,"D00401",null,null,"CPD-11282",null,50673,null,"PMRYVIKBURPHAH-UHFFFAOYSA-N"]
[708,114.03169,"C5H6O3","2-Hydroxy-2,4-pentadienoate",null,7.075627735054267,"TBR","Amino Acid Metabolism","KEGG_Metacyc","Phenylalanine metabolism__Benzoate degradation via hydroxylation__Biphenyl degradation__Toluene and xylene degradation__1,4-Dichlorobenzene degradation__Fluorene degradation__Carbazole degradation__Ethylbenzene degradation__Styrene degradation","tbr00360+C00596","C00596",null,null,"OXOPENTENOATE","159694-16-3",1113,null,"VHTQQDXPNUTMNB-ONEGZZNKSA-N"]
[709,114.03169,"C5H6O3","[FA oxo(5:0)] 3-oxo-4-pentenoic acid",null,6.649147082946981,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060166",{"$nulls":5},"KSSFGJUSMXZBDD-UHFFFAOYSA-N"]
[710,114.03169,"C5H6O3","cis-Acetylacrylate",null,7.361002182558604,null,"Xenobiotics Biodegradation and Metabolism","KEGG","1,4-Dichlorobenzene degradation","tbr00627+C07091","C07091",{"$nulls":6},"XGTKSWVCNVUVHG-IHWYPQMZSA-N"]
[711,114.03169,"C5H6O3","norfuraneol",null,8.328329657500065,null,null,"Metacyc","furaneol biosynthesis",{"$nulls":4},"CPD-10204",{"$nulls":3},"DLVYTANECMRFGX-UHFFFAOYSA-M"]
[712,114.03169,"C5H6O3","cis-2-hydroxypenta-2,4-dienoate",null,7.075627735054267,null,null,"Metacyc",{"$nulls":5},"CPD-6761"]
[713,114.03169,"C5H6O3","L-erythro-ascorbate",null,7.779889500466377,null,null,"Metacyc",{"$nulls":5},"L-ERYTHRO-ASCORBATE",{"$nulls":3},"AWNLUIGMHSSXHB-UHFFFAOYSA-N"]
[714,114.04293,"C4H6N2O2","5,6-Dihydrouracil",null,9.56274560470969,"TBR","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism__beta-Alanine metabolism__Pantothenate and CoA biosynthesis","tbr00240+C00429","C00429",null,"HMDB00076","DI-H-URACIL","504-07-4",1999,285,"OIVLITBTBDPEFK-UHFFFAOYSA-N"]
[715,114.04293,"C4H6N2O2","N-Methylhydantoin",null,9.475517462150037,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism","tbr00330+C02565","C02565",null,"HMDB03646","N-METHYLHYDANTOIN",null,7318,null,"RHYBFKMFHLPQPH-UHFFFAOYSA-N"]
[716,114.04293,"C4H6N2O2","3-Cyano-L-alanine",null,16.4324613220179,"TBR","Amino Acid Metabolism","KEGG_Metacyc","Cyanoamino acid metabolism","tbr00460+C02512","C02512",null,null,"CPD-603","6232-19-5",1477,3241,"BXRLWGXPSRYJDZ-VKHMYHEASA-N"]
[717,114.04293,"C4H6N2O2","2,5-Dioxopiperazine",null,11.290506633552031,null,null,"KEGG_Metacyc",null,null,"C02777",null,null,"DIOXOPIPERAZINE","106-57-0",939,null,"BXRNXXXXHLBUKK-UHFFFAOYSA-N"]
[718,114.04293,"C4H6N2O2","Muscimol",null,21.796725940191923,null,null,"KEGG",null,null,"C08311",{"$nulls":3},"2763-96-4",null,null,"ZJQHPWUVQPJPQT-UHFFFAOYSA-N"]
[719,114.04293,"C4H6N2O2","L-5-methylhydantoin",null,9.08773372319823,null,null,"Metacyc",{"$nulls":5},"L-5-METHYLHYDANTOIN",{"$nulls":3},"VMAQYKGITHDWKL-REOHCLBHSA-N"]
[720,114.05032,"C6H10S","Diallyl sulfide",null,5.518866935100063,null,null,"KEGG",null,null,"C08370",{"$nulls":3},"592-88-1",null,null,"UBJVUCKUDDKUJF-UHFFFAOYSA-N"]
[721,114.06808,"C6H10O2","6-Hexanolide",null,6.901071562401905,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","tbr00930+C01880","C01880",null,null,"CPD-101","502-44-3",2186,null,"PAPBSGBWRJIAAV-UHFFFAOYSA-N"]
[722,114.06808,"C6H10O2","2-Hydroxycyclohexan-1-one",null,7.3197752466240225,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","tbr00930+C01147","C01147",null,null,"2-HYDROXYCYCLOHEXAN-1-ONE","533-60-8",1152,null,"ODZTXUXIYGJLMC-UHFFFAOYSA-N"]
[723,114.06808,"C6H10O2","3-Hydroxycyclohexanone",null,7.65929459418143,null,null,"KEGG_Metacyc",null,null,"C03228",null,null,"3-HYDROXYCYCLOHEXANONE",null,1542,null,"TWEVQGUWCLBRMJ-UHFFFAOYSA-N"]
[724,114.06808,"C6H10O2","[FA methyl(5:1)] 4-methyl-3-pentenoic acid",null,6.4649472237364805,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020031",{"$nulls":5},"CQJHAULYLJXJNL-UHFFFAOYSA-N"]
[725,114.06808,"C6H10O2","[FA methyl(5:1)] 4-methyl-4-pentenoic acid",null,6.275000227561243,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020098",{"$nulls":5},"HVHBTFZQLHOFHA-UHFFFAOYSA-N"]
[726,114.06808,"C6H10O2","[FA dimethyl(4:1)] 2,2-dimethyl-3-butenoic acid",null,6.168825367651328,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020099",{"$nulls":5},"SCFWAOWWAANBPY-UHFFFAOYSA-N"]
[727,114.06808,"C6H10O2","[FA methyl(5:1)] 4-methyl-2E-pentenoic acid",null,6.209289095377324,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020112",{"$nulls":5},"QAOXMQCWUWZZNC-ONEGZZNKSA-N"]
[728,114.06808,"C6H10O2","[FA methyl(5:1)] 3-methyl-4-pentenoic acid",null,5,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020113",{"$nulls":5},"QNPZXLANENFTFK-UHFFFAOYSA-N"]
[729,114.06808,"C6H10O2","[FA methyl(5:1)] 3-methyl-2Z-pentenoic acid",null,6.233199189253427,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020114",{"$nulls":5},"RSFQOQOSOMBPEJ-PLNGDYQASA-N"]
[730,114.06808,"C6H10O2","[FA Methyl(5:1)] 3-Methyl-3Z-Pentenoic Acid",null,6.464869858268258,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020115",{"$nulls":5},"OGVROELYPSGUQB-HYXAFXHYSA-N"]
[731,114.06808,"C6H10O2","[FA dimethyl(4:1)] 2,3-dimethyl-2-butenoic Acid",null,6.413295369999487,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020116",{"$nulls":5},"UAXOELSVPTZZQG-UHFFFAOYSA-N"]
[732,114.06808,"C6H10O2","[FA (6:1)] 2-hexenoic acid",null,5.98375999876563,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030008",{"$nulls":5},"NIONDZDPPYHYKY-SNAWJCMRSA-N"]
[733,114.06808,"C6H10O2","[FA (6:1)] 3-hexenoic acid",null,6.189492013734039,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030009",null,null,"1577-18-0",49285,null,"XXHDAWYDNSXJQM-ONEGZZNKSA-N"]
[734,114.06808,"C6H10O2","[FA (6:1)] 4-hexenoic acid",null,6.1904649559184035,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030010",{"$nulls":3},38355,null,"NIDHFQDUBOVBKZ-NSCUHMNNSA-N"]
[735,114.06808,"C6H10O2","[FA (6:1)] 5-hexenoic acid",null,6.020835639567974,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030011",{"$nulls":5},"XUDOZULIAWNMIU-UHFFFAOYSA-N"]
[736,114.06808,"C6H10O2","[FA (6:0/2:0)] hexanedial",null,6.66011647000769,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000008",{"$nulls":5},"UMHJEEQLYBKSAN-UHFFFAOYSA-N"]
[737,114.06808,"C6H10O2","[FA hydroxy(6:1)] 4-hydroxy-2-hexenal",null,6.8886122398386185,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000016",{"$nulls":5},"JYTUBIHWMKQZRB-ONEGZZNKSA-N"]
[738,114.06808,"C6H10O2","3,4-hexanedione",null,5.947014972947839,null,null,"Metacyc",{"$nulls":5},"CPD-9078",{"$nulls":3},"KVFQMAZOBTXCAZ-UHFFFAOYSA-N"]
[739,114.06808,"C6H10O2","2,3-hexanedione",null,6.088868365693822,null,null,"Metacyc",{"$nulls":5},"CPD-9081",{"$nulls":3},"MWVFCEVNXHTDNF-UHFFFAOYSA-N"]
[740,114.06808,"C6H10O2","Delta-Hexanolactone",null,6.924707869345351,null,null,"HMDB",{"$nulls":4},"HMDB00453",{"$nulls":3},5442,"RZTOWFMDBDPERY-UHFFFAOYSA-N"]
[741,114.06808,"C6H10O2","Gamma-Caprolactone",null,6.683576403375599,null,null,"HMDB",{"$nulls":4},"HMDB03843",{"$nulls":4},"JBFHTYHTHYHCDJ-UHFFFAOYSA-N"]
[742,114.07932,"C5H10N2O","L-proline amide",null,21.37624498618402,null,null,"Metacyc",{"$nulls":5},"CPD-11621"]
[743,114.07932,"C5H10N2O","3-Amino-2-piperidone",null,22.482050794564394,null,null,"HMDB",{"$nulls":4},"HMDB00323",{"$nulls":3},5312,"YCCMTCQQDULIFE-UHFFFAOYSA-N"]
[744,114.10447,"C7H14O","Heptanal",null,5.578289467606255,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Fatty aldehydes",null,"C14390","LMFA06000001",null,"CPD-7620","111-71-7",120941,null,"FXHGMKSSBGDXIY-UHFFFAOYSA-N"]
[745,114.10447,"C7H14O","Heptan-2-one",null,5.665171543979159,null,"Lipids: Fatty Acyls","KEGG_Lipidmaps_HMDB","Oxygenated hydrocarbons",null,"C08380","LMFA12000004","HMDB03671",null,"110-43-0",5672,36780,"CATSNJVOTSVZJV-UHFFFAOYSA-N"]
[746,114.10447,"C7H14O","2-methyl-cyclohexanol",null,6.5125791960122426,null,null,"Metacyc",{"$nulls":5},"CPD-10085",{"$nulls":3},"NDVWOBYBJYUSMF-UHFFFAOYSA-N"]
[747,114.10447,"C7H14O","3-methyl-cyclohexanol",null,6.567535773183977,null,null,"Metacyc",{"$nulls":5},"CPD-10086",{"$nulls":3},"HTSABYAWKQAHBT-UHFFFAOYSA-N"]
[748,114.10447,"C7H14O","4-Heptanone",null,5.552091066098946,null,null,"HMDB",{"$nulls":4},"HMDB04814",{"$nulls":3},7078,"HCFAJYNVAYBARA-UHFFFAOYSA-N"]
[749,114.10447,"C7H14O","Ethylisobutylketone",null,5.728554987340674,null,null,"HMDB",{"$nulls":4},"HMDB05841",{"$nulls":4},"DXVYLFHTJZWTRF-UHFFFAOYSA-N"]
[750,114.14085,"C8H18","Octane",null,4.938960555478153,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Hydrocarbons",null,"C01387","LMFA11000002","HMDB01485","CPD-148","111-65-9",7723,6270,"TVMXDCGIABBOFY-UHFFFAOYSA-N"]
[751,115.02694,"C4H5NO3","Maleamate",null,8.602223586162111,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Nicotinate and nicotinamide metabolism","tbr00760+C01596","C01596",null,null,"MALEAMATE","557-24-4",6652,null,"FSQQTNAZHBEJLS-UPHRSURJSA-N"]
[752,115.06333,"C5H9NO2","L-Proline",16.46,14.559718840985505,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__Novobiocin biosynthesis","tbr00330+C00148","C00148",null,"HMDB00162","PRO","147-85-3",6286,29,"ONIBWKKTOPOVIA-BYPYZUCNSA-N"]
[753,115.06333,"C5H9NO2","D-Proline",null,14.559718840985505,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism","tbr00330+C00763","C00763",null,"HMDB03411","D-PROLINE","344-25-2",4226,null,"ONIBWKKTOPOVIA-SCSAIBSYSA-N"]
[754,115.06333,"C5H9NO2","3-acetamidopropanal",null,8.538041243340484,null,null,"Metacyc_HMDB","spermine and spermidine degradation",{"$nulls":3},"HMDB12880","CPD-10687",null,30322,null,"ARJPPNFIEQKVBB-UHFFFAOYSA-N"]
[755,115.06333,"C5H9NO2","nitrocyclopentane",null,7.355980365816043,null,null,"Metacyc",{"$nulls":5},"CPD-8148",{"$nulls":3},"CJSZWOGCKKDSJG-UHFFFAOYSA-N"]
[756,115.09971,"C6H13NO","Trimethylaminoacetone",null,19.657868501364955,null,null,"Metacyc_HMDB","gamma-butyrobetaine degradation __ carnitine degradation II",{"$nulls":3},"HMDB12296","CPD-5621",{"$nulls":3},"LFWNPKYGVKNNAB-UHFFFAOYSA-N"]
[757,115.09971,"C6H13NO","hexanamide",null,6.31526403387247,null,null,"Metacyc",{"$nulls":5},"CPD-10099",{"$nulls":3},"ALBYIUDWACNRRB-UHFFFAOYSA-N"]
[758,116.01096,"C4H4O4","Fumarate",6.21,7.607421098299152,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Citrate cycle (TCA cycle)__Oxidative phosphorylation__Arginine and proline metabolism__Glutamate metabolism__Alanine and aspartate metabolism__Arginine and proline metabolism__Tyrosine metabolism__Phenylalanine metabolism","tbr00020+C00122","C00122",null,"HMDB00134","FUM","110-17-8",5190,3242,"VZCYOOQTPOCHFL-OWOJBTEDSA-N"]
[759,116.01096,"C4H4O4","Maleic acid",5.71,7.8377828013398005,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Butanoate metabolism__Nicotinate and nicotinamide metabolism","tbr00650+C01384","C01384",null,"HMDB00176","MALEATE","110-16-7",6653,4198,"VZCYOOQTPOCHFL-UPHRSURJSA-N"]
[760,116.01096,"C4H4O4","Formylpyruvate",null,7.977330157801327,null,null,"KEGG",null,null,"C02150",{"$nulls":6},"YEZSWHPLZBZVLH-UHFFFAOYSA-N"]
[761,116.04082,"C4H8N2S","ADT",null,14.115367628434223,null,null,"KEGG_Metacyc",null,null,"D01584",null,null,"ADT"]
[762,116.04082,"C4H8N2S","allylthiourea",null,8.257322460147577,null,null,"Metacyc",{"$nulls":5},"ALLYLTHIOUREA",{"$nulls":3},"HTKFORQRBXIQHD-UHFFFAOYSA-N"]
[763,116.04735,"C5H8O3","3-Methyl-2-oxobutanoic acid",null,6.518979898316804,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Valine, leucine and isoleucine degradation__Valine, leucine and isoleucine biosynthesis__Pantothenate and CoA biosynthesis","tbr00280+C00141","C00141","LMFA01020274","HMDB00019","2-KETO-ISOVALERATE","759-05-07",1584,120,"QHKABHOOEWYVLI-UHFFFAOYSA-N"]
[764,116.04735,"C5H8O3","5-Oxopentanoate",null,7.130081711618623,"TBR","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Lysine degradation","tbr00310+C03273","C03273","LMFA01060161","HMDB12233","CPD-280",null,2115,null,"VBKPPDYGFUZOAJ-UHFFFAOYSA-N"]
[765,116.04735,"C5H8O3","2-Oxopentanoic acid",null,6.420058136333562,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Fatty Acids and Conjugates",null,"C06255","LMFA01060004","HMDB01865","CPD-3618","1821-02-9",1262,null,"KDVFRMMRZOCFLS-UHFFFAOYSA-N"]
[766,116.04735,"C5H8O3","3-Oxopentanoic acid",null,6.687388011988365,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Fatty Acids and Conjugates",null,"C02233","LMFA01060005",null,"CPD-7705","10191-25-0",1648,null,"FHSUFDYFOHSYHI-UHFFFAOYSA-N"]
[767,116.04735,"C5H8O3","[FA oxo(5:0)] 4-oxo-pentanoic acid",null,7.3023872385228294,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Fatty Acids and Conjugates",null,null,"LMFA01060006","HMDB00720",null,"123-76-2",39149,2195,"JOOXCMJARBKPKM-UHFFFAOYSA-N"]
[768,116.04735,"C5H8O3","2-Methylacetoaceticacid",null,6.992928734986292,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB03771","CPD-7707",null,19680,null,"GCXJINGJZAOJHR-UHFFFAOYSA-N"]
[769,116.04735,"C5H8O3","L-tetrahydro-2-furoic acid",null,7.501936817570991,null,null,"Metacyc",{"$nulls":5},"CPD0-1572"]
[770,116.04735,"C5H8O3","ethylpyruvate",null,6.55174740561862,null,null,"Metacyc",{"$nulls":5},"CPD0-2053"]
[771,116.04735,"C5H8O3","Methylacetoacetic acid",null,6.858738286209586,null,null,"HMDB",{"$nulls":4},"HMDB00310",null,"105-45-3",null,5299,"WRQNANDWMGAFTP-UHFFFAOYSA-N"]
[772,116.05858,"C4H8N2O2","Diacetylhydrazine",null,9.813752859870323,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - other enzymes","tbr00983+C16622","C16622",{"$nulls":3},"3148-73-0",null,null,"ZLHNYIHIHQEHJQ-UHFFFAOYSA-N"]
[773,116.05858,"C4H8N2O2","formiminoalanine",null,14.088612739086233,null,null,"Metacyc",{"$nulls":5},"CPD-9013",{"$nulls":3},"PYVSCWXYQWXOMA-UHFFFAOYSA-N"]
[774,116.08373,"C6H12O2","Hexanoic acid",null,5.859743772796314,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","OxidationofVeryLongChainFattyAcids",null,"C01585","LMFA01010006","HMDB00535","HEXANOATE","142-62-1",5702,111,"FUZZWVXGSFPDMH-UHFFFAOYSA-N"]
[775,116.08373,"C6H12O2","4-Hydroxyhexan-3-one",null,6.416351159404929,null,null,"KEGG_Metacyc",null,null,"C02948",null,null,"CPD-1132","4984-85-4",1866,null,"SKCYVGUCBRYGTE-UHFFFAOYSA-N"]
[776,116.08373,"C6H12O2","trans-Cyclohexane-1,2-diol",null,7.779728196189373,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","tbr00930+C03739","C03739",null,null,"TRANS-CYCLOHEXANE-12-DIOL","1460-57-7",10722,null,"PFURGBBHAOXLIO-PHDIDXHHSA-N"]
[777,116.08373,"C6H12O2","[FA methyl(5:0)] 4-methyl-pentanoic acid",null,6.071186055933328,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Fatty Acids and Conjugates",null,null,"LMFA01020076","HMDB00689",null,"646-07-1",null,4191,"FGKJLKRYENPLQH-UHFFFAOYSA-N"]
[778,116.08373,"C6H12O2","[FA methyl(5:0)] 2-methyl-pentanoic acid",null,5.929863613230026,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020074",{"$nulls":5},"OVBFMEVBMNZIBR-UHFFFAOYSA-N"]
[779,116.08373,"C6H12O2","[FA methyl(5:0)] 3-methyl-pentanoic acid",null,6.071016106072365,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020075",{"$nulls":5},"IGIDLTISMCAULB-UHFFFAOYSA-N"]
[780,116.08373,"C6H12O2","[FA ethyl(4:0)] 2-ethyl-butanoic acid",null,5.929816907115699,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020077",{"$nulls":3},410868,null,"OXQGTIUCKGYOAA-UHFFFAOYSA-N"]
[781,116.08373,"C6H12O2","[FA dimethyl(4:0)] 2,2-dimethyl-butanoic acid",null,5.9972801643043505,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020078",null,null,"595-37-9",38649,null,"VUAXHMVRKOTJKP-UHFFFAOYSA-N"]
[782,116.08373,"C6H12O2","[FA dimethyl(4:0)] 3,3-dimethyl-butanoic acid",null,6.293984335733983,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020079",null,null,"1070-83-3",38647,null,"MLMQPDHYNJCQAO-UHFFFAOYSA-N"]
[783,116.08373,"C6H12O2","[FA hydroxy(6:0)] 2-hydroxy-hexanal",null,6.457137798783185,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000012",{"$nulls":5},"BRZMRZVKWQWYPJ-UHFFFAOYSA-N"]
[784,116.08373,"C6H12O2","[FA hydroxy(6:0)] 4-hydroxy-hexanal",null,6.820580407396909,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000013",{"$nulls":5},"HAPLZPWSLJPZBM-UHFFFAOYSA-N"]
[785,116.08373,"C6H12O2","[FA hydroxy(6:0)] 5-hydroxy-hexanal",null,6.882287347628163,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000014",{"$nulls":5},"YRMUTQRWVGDUBW-UHFFFAOYSA-N"]
[786,116.08373,"C6H12O2","[FA hydroxy(6:0)] 6-hydroxy-hexanal",null,5,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000015",{"$nulls":5},"FPFTWHJPEMPAGE-UHFFFAOYSA-N"]
[787,116.08373,"C6H12O2","Isoamyl formate",null,5.990618878150864,null,null,"KEGG",null,null,"C12293",{"$nulls":3},"110-45-2",31726,null,"XKYICAQFSCFURC-UHFFFAOYSA-N"]
[788,116.08373,"C6H12O2","Butyl acetate",null,6.11838966140159,null,null,"KEGG",null,null,"C12304",{"$nulls":3},"123-86-4",31328,null,"DKPFZGUDAPQIHT-UHFFFAOYSA-N"]
[789,116.08373,"C6H12O2","cis-Cyclohexane-1,2-diol",null,7.779728196189373,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Caprolactam degradation","tbr00930+C12313","C12313",{"$nulls":4},32329,null,"PFURGBBHAOXLIO-OLQVQODUSA-N"]
[790,116.09496,"C5H12N2O","5-Aminopentanamide",null,17.796287512770515,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Lysine degradation","tbr00310+C00990","C00990",null,"HMDB12176","5-AMINOPENTANAMIDE",null,2036,null,"OTIAVLWNTIXJDO-UHFFFAOYSA-N"]
[791,116.12012,"C7H16O","heptanol",null,5.594784411855542,null,null,"Metacyc",{"$nulls":5},"CPD-9057",{"$nulls":3},"BBMCTIGTTCKYKF-UHFFFAOYSA-N"]
[792,116.13135,"C6H16N2","1,6-diaminohexane",null,37.41908428247868,null,null,"Metacyc",{"$nulls":5},"CPD-7992",{"$nulls":3},"NAQMVNRVTILPCV-UHFFFAOYSA-N"]
[793,117.00621,"C3H3NO4","3-Nitroacrylate",null,9.663026500377761,null,null,"KEGG_Metacyc",null,null,"C02231",null,null,"3-NITROACRYLATE",null,1610,null,"MBNRADMGBBUWJK-OWOJBTEDSA-N"]
[794,117.02483,"C4H7NOS","Homocysteinethiolactone",null,18.261257444478026,null,null,"HMDB",{"$nulls":4},"HMDB02287",{"$nulls":3},6594,"KIWQWJKWBHZMDT-UHFFFAOYSA-N"]
[795,117.04259,"C4H7NO3","L-2-Amino-3-oxobutanoic acid",null,15.272773014279615,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Glycine, serine and threonine metabolism","tbr00260+C03508","C03508","LMFA01060172","HMDB06454","AMINO-OXOBUT",null,6156,35855,"SAUCHDKDCUROAO-VKHMYHEASA-N"]
[796,117.04259,"C4H7NO3","L-Aspartate 4-semialdehyde",null,16.44131663455173,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Lysine biosynthesis","tbr00260+C00441","C00441",null,"HMDB12249","L-ASPARTATE-SEMIALDEHYDE","15106-57-7",6194,null,"HOSWPDPVFBCLSY-VKHMYHEASA-N"]
[797,117.04259,"C4H7NO3","3-ketothreonine",null,15.272773014279615,null,null,"Metacyc",{"$nulls":5},"3-K-THR",{"$nulls":3},"SAUCHDKDCUROAO-UHFFFAOYSA-M"]
[798,117.04259,"C4H7NO3","succinamate",null,8.590776884831525,null,null,"Metacyc",{"$nulls":5},"CPD-8979","638-32-4",null,null,"JDVPQXZIJDEHAN-UHFFFAOYSA-M"]
[799,117.04259,"C4H7NO3","Acetylglycine",null,9.10245424293517,null,null,"HMDB",{"$nulls":4},"HMDB00532",{"$nulls":3},5517,"OKJIRPAQVSHGFK-UHFFFAOYSA-N"]
[800,117.05383,"C3H7N3O2","Guanidinoacetate",null,17.427881631894394,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Arginine and proline metabolism","tbr00260+C00581","C00581",null,"HMDB00128","GUANIDOACETIC_ACID","352-97-6",5560,9,"BPMFZUMJYQTVII-UHFFFAOYSA-N"]
[801,117.05785,"C8H7N","Indole",null,6.242742940666588,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Tryptophan metabolism__Phenylalanine, tyrosine and tryptophan biosynthesis__Benzoxazinone biosynthesis","tbr00380+C00463","C00463",null,"HMDB00738","INDOLE","120-72-9",5900,286,"SIKJAQJRHWYJAI-UHFFFAOYSA-N"]
[802,117.05785,"C8H7N","Phenylacetonitrile",null,6.293941286662904,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Styrene degradation","tbr00643+C16074","C16074",null,null,"PHENYLACETONITRILE","140-29-4",25979,null,"SUSQOBVLVYHIEX-UHFFFAOYSA-N"]
[803,117.07898,"C5H11NO2","L-Valine",15.9,12.590814548632267,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Valine, leucine and isoleucine degradation__Valine, leucine and isoleucine biosynthesis__Penicillin and cephalosporin biosynthesis__Propanoate metabolism__Pantothenate and CoA biosynthesis","tbr00280+C00183","C00183",null,"HMDB00883","VAL","72-18-4",6321,35,"KZSNJWFQEVHDMF-BYPYZUCNSA-N"]
[804,117.07898,"C5H11NO2","Betaine",16.71,15.751132067614176,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","tbr00260+C00719","C00719",null,"HMDB00043","BETAINE","107-43-7",17750,287,"KWIUHFFTVRNATP-UHFFFAOYSA-N"]
[805,117.07898,"C5H11NO2","5-Aminopentanoate",null,14.921150416659769,"TBR","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Lysine degradation__Arginine and proline metabolism","tbr00310+C00431","C00431","LMFA01100040","HMDB03355","5-AMINOPENTANOATE","660-88-8",2037,6902,"JJMDCOVWQOJGCB-UHFFFAOYSA-N"]
[807,117.07898,"C5H11NO2","4-Methylaminobutyrate",null,15.44826187655467,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Nicotinate and nicotinamide metabolism","tbr00760+C15987","C15987",null,null,"CPD-124","1119-48-8",null,null,"AOKCDAVWJLOAHG-UHFFFAOYSA-N"]
[806,117.07898,"C5H11NO2","[FA amino(5:0)] 2S-amino-pentanoic acid",null,11.882532650386844,null,"Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps","Amino Fatty Acids",null,"C01826","LMFA01100041",null,"L-2-AMINOPENTANOIC-ACID","6600-40-4",6278,35949,"SNDPXSYFESPGGJ-BYPYZUCNSA-N"]
[808,117.07898,"C5H11NO2","D-Norvaline",null,11.882532650386844,null,null,"KEGG_Metacyc",null,null,"C01799",null,null,"CPD0-1950","2013-12-09",4217,null,"SNDPXSYFESPGGJ-SCSAIBSYSA-N"]
[809,117.07898,"C5H11NO2","D-Valine",null,12.590814548632267,null,null,"KEGG_Metacyc",null,null,"C06417",null,null,"CPD-3642","640-68-6",4261,null,"KZSNJWFQEVHDMF-SCSAIBSYSA-N"]
[810,117.07898,"C5H11NO2","Amyl nitrite",null,5.656191309070733,null,"Xenobiotics Drugs etc","KEGG_HMDB",null,null,"C07457",null,"HMDB01382",null,"110-46-3",2691,null,"OWFXIOWLTKNBAP-UHFFFAOYSA-N"]
[811,117.07898,"C5H11NO2","[FA amino(5:0)] 4R-aminopentanoic acid",null,15.603214985944895,null,"Lipids: Fatty Acyls","Lipidmaps","Amino Fatty Acids",null,null,"LMFA01100021",{"$nulls":5},"ABSTXSZPGHDTAF-SCSAIBSYSA-N"]
[812,117.07898,"C5H11NO2","[FA amino(5:0)] 4S-aminopentanoic acid",null,15.603214985944895,null,"Lipids: Fatty Acyls","Lipidmaps","Amino Fatty Acids",null,null,"LMFA01100022",{"$nulls":5},"ABSTXSZPGHDTAF-BYPYZUCNSA-N"]
[813,117.07898,"C5H11NO2","[FA amino(5:0)] 4-amino-pentanoic acid",null,15.603214985944895,null,"Lipids: Fatty Acyls","Lipidmaps","Amino Fatty Acids",null,null,"LMFA01100023",{"$nulls":5},"ABSTXSZPGHDTAF-UHFFFAOYSA-N"]
[814,117.07898,"C5H11NO2","2-Amino-2-methylbutanoate",null,12.429690092084495,null,null,"KEGG",null,null,"C03571",{"$nulls":6},"GCHPUFAZSONQIV-UHFFFAOYSA-N"]
[815,117.07898,"C5H11NO2","4-methylmorpholine N-Oxide",null,11.147510565569139,null,null,"Metacyc",{"$nulls":5},"CPD0-1961","7529-22-8",null,null,"LFTLOKWAGJYHHR-UHFFFAOYSA-N"]
[816,117.07898,"C5H11NO2","N,N-dimethyl-&beta;-alanine",null,15.552147312011023,null,null,"Metacyc",{"$nulls":5},"CPD-6142"]
[817,117.07898,"C5H11NO2","1-nitropentane",null,6.469274878133141,null,null,"Metacyc",{"$nulls":5},"CPD-8140",{"$nulls":3},"BVALZCVRLDMXOQ-UHFFFAOYSA-N"]
[818,117.07898,"C5H11NO2","N-Methyl-a-aminoisobutyricacid",null,12.980821660063175,null,null,"HMDB",{"$nulls":4},"HMDB02141",{"$nulls":3},6508,"DLAMVQGYEVKIRE-UHFFFAOYSA-N"]
[819,117.09021,"C4H11N3O","N-carbamoyldiaminopropane",null,23.11967254717809,null,null,"Metacyc",{"$nulls":5},"N-CARBAMOYLDIAMINOPROPANE",{"$nulls":3},"MXURTTXZWPAHAH-UHFFFAOYSA-O"]
[820,117.11536,"C6H15NO","2-Methylcholine",null,20.349128274141787,null,null,"KEGG_Metacyc",null,null,"C02224",null,null,"CPD-639",null,1202,null,"JPKKMFOXWKNEEN-UHFFFAOYSA-N"]
[821,117.91438,"CHCl3","Chloroform",null,6.34292514505818,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","carbon tetrachloride degradation I",null,"C13827",null,null,"CPD-843","67-66-3",34628,null,"HEDRZPFGACZZDS-UHFFFAOYSA-N"]
[822,117.93582,"CrH2O4","chromate",null,11.930925516896345,null,null,"Metacyc",{"$nulls":5},"CPD-4422",null,35404,null,"MLRLOWJKLCLSNH-UHFFFAOYSA-M"]
[823,117.99023,"C3H2O5","Oxomalonate",null,10.049414170419661,null,null,"KEGG_Metacyc",null,null,"C00830",null,null,"OXOMALONATE","473-90-5",7850,null,"XEEVLJKYYUVTRC-UHFFFAOYSA-N"]
[824,118.02009,"C3H6N2OS","N-Nitroso-1,3-thiazolidine",null,7.6164257152649135,null,null,"KEGG",null,null,"C11119",{"$nulls":3},"73870-33-4",null,null,"PROHBUGJUQHONA-UHFFFAOYSA-N"]
[825,118.02661,"C4H6O4","Succinate",6.73,7.764357938407843,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Citrate cycle (TCA cycle)__Oxidative phosphorylation__Glutamate metabolism__Alanine and aspartate metabolism__Tyrosine metabolism__Phenylalanine metabolism__gamma-Hexachlorocyclohexane degradation__Glyoxylate and dicarboxylate metabolism","tbr00020+C00042","C00042","LMFA01170043","HMDB00254","SUC","110-15-6",9304,114,"KDYFGRWQOYBRFD-UHFFFAOYSA-N"]
[826,118.02661,"C4H6O4","Methylmalonate",6.37,8.00843199679898,"TBR","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism__Valine, leucine and isoleucine degradation__Propanoate metabolism","tbr00240+C02170","C02170",null,"HMDB00202","CPD-546","516-05-2",6881,3712,"ZIYVHBGGAOATLY-UHFFFAOYSA-N"]
[827,118.02661,"C4H6O4","Methyl oxalate",null,6.7749354363076275,null,null,"KEGG",null,null,"C10900",{"$nulls":3},"553-90-2",null,null,"LOMVENUNSWAXEN-UHFFFAOYSA-N"]
[828,118.02661,"C4H6O4","2-keto-4-hydroxybutyrate",null,8.182024726469205,null,null,"Metacyc",{"$nulls":5},"CPD0-1310",{"$nulls":3},"PUWWONYMIXRVQF-UHFFFAOYSA-M"]
[829,118.02661,"C4H6O4","D,L-malic semialdehyde",null,8.694440977274223,null,null,"Metacyc","carnitine degradation III",{"$nulls":4},"CPD-5682",{"$nulls":3},"QWHDXIUUXWGQME-UHFFFAOYSA-M"]
[830,118.02661,"C4H6O4","Erythrono-1-4-lactone",null,9.970106492644565,null,null,"HMDB",{"$nulls":4},"HMDB00349",{"$nulls":3},5338,"SGMJBNSHAZVGMC-PWNYCUMCSA-N"]
[831,118.02661,"C4H6O4","Threonolactone",null,9.970106492644565,null,null,"HMDB",{"$nulls":4},"HMDB00940",{"$nulls":3},5888,"SGMJBNSHAZVGMC-STHAYSLISA-N"]
[832,118.03784,"C3H6N2O3","Allophanic acid, methyl ester",null,8.607164917984065,null,null,"KEGG",null,null,"C10899",{"$nulls":3},"761-89-7",null,null,"ICYIIEFSHYSYRV-UHFFFAOYSA-N"]
[833,118.03784,"C3H6N2O3","N-carbamoylglycine",null,9.709978205436657,null,null,"Metacyc",{"$nulls":5},"N-CARBAMOYLGLYCINE",{"$nulls":3},"KZVRXPPUJQRGFN-UHFFFAOYSA-M"]
[834,118.04187,"C8H6O","Benzofuran",null,6.160319165494666,null,null,"KEGG",null,null,"C14512",{"$nulls":3},"271-89-6",34570,null,"IANQTJSKSUMEQM-UHFFFAOYSA-N"]
[835,118.04579,"C5H11OS","3-dimethylsulfoniopropionaldehyde",null,9.635383563912761,null,null,"Metacyc","dimethylsulfoniopropionate biosynthesis I (Wollastonia) __ dimethylsulfoniopropionate biosynthesis II (Spartina)",{"$nulls":4},"CPD-10472",{"$nulls":3},"OISJAAYQHIBAQP-UHFFFAOYSA-N"]
[836,{"v":118.0531,"d":"118.05310"},"C7H6N2","Benzimidazole",null,6.6232186584274135,null,null,"KEGG_Metacyc",null,null,"C02009",null,null,"BENZIMIDAZOLE","51-17-2",3028,null,"HYZJCKYKOHLVJF-UHFFFAOYSA-N"]
[837,118.06299,"C5H10O3","5-Hydroxypentanoate",null,7.1514650291568245,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Fatty Acids and Conjugates",null,"C02804","LMFA01050010",null,"5-HYDROXYPENTANOATE",null,2080,null,"PHOJOSOUIAQEDH-UHFFFAOYSA-N"]
[838,118.06299,"C5H10O3","[FA hydroxy(5:0)] 2-hydroxy-pentanoic acid",null,6.887758615171498,null,"Lipids: Fatty Acyls","Metacyc_Lipidmaps_HMDB","Fatty Acids and Conjugates",null,null,"LMFA01050007","HMDB01863","CPD-12252",{"$nulls":3},"JRHWHSJDIILJAT-UHFFFAOYSA-N"]
[839,118.06299,"C5H10O3","[FA hydroxy(5:0)] 3-hydroxy-pentanoic acid",null,7.184119806946139,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Fatty Acids and Conjugates",null,null,"LMFA01050008","HMDB00531",{"$nulls":3},5516,"REKYPYSUBKSCAT-UHFFFAOYSA-N"]
[840,118.06299,"C5H10O3","[FA hydroxy(5:0)] 4-hydroxy-pentanoic acid",null,7.388088703317601,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050009",{"$nulls":3},384413,null,"FMHKPLXYWVCLME-UHFFFAOYSA-N"]
[841,118.06299,"C5H10O3","2-Methyl-3-hydroxybutyricacid",null,7.371258525676724,null,null,"HMDB",{"$nulls":4},"HMDB00354",null,"473-86-9",null,3786,"VEXDRERIMPLZLU-UHFFFAOYSA-N"]
[842,118.06299,"C5H10O3","2-Ethylhydracrylicacid",null,7.143921220236213,null,null,"HMDB",{"$nulls":4},"HMDB00396",{"$nulls":3},3785,"ZMZQVAUJTDKQGE-UHFFFAOYSA-N"]
[843,118.06299,"C5H10O3","2-Hydroxy-3-methylbutyricacid",null,7.147236762251823,null,null,"HMDB",{"$nulls":4},"HMDB00407",{"$nulls":3},5396,"NGEWQZIDQIYUNV-BYPYZUCNSA-N"]
[844,118.06299,"C5H10O3","3-Hydroxy-2-methyl-[S-(R-R)]-butanoicacid",null,7.371258525676724,null,null,"HMDB",{"$nulls":4},"HMDB00410",{"$nulls":3},5399,"VEXDRERIMPLZLU-QWWZWVQMSA-N"]
[845,118.06299,"C5H10O3","Erythronilicacid",null,7.371258525676724,null,null,"HMDB",{"$nulls":4},"HMDB00642",{"$nulls":3},5615,"VEXDRERIMPLZLU-DMTCNVIQSA-N"]
[846,118.06299,"C5H10O3","3-Hydroxyisovalericacid",null,7.623705498436946,null,"Lipids: Fatty Acyls","HMDB",{"$nulls":4},"HMDB00754",{"$nulls":3},5722,"AXFYFNCPONWUHW-UHFFFAOYSA-N"]
[847,118.06299,"C5H10O3","2-Hydroxy-2-methylbutyricacid",null,7.0965729241449935,null,null,"HMDB",{"$nulls":4},"HMDB01987",{"$nulls":3},6416,"MBIQENSCDNJOIY-UHFFFAOYSA-N"]
[848,118.06299,"C5H10O3","4-Hydroxyisovalericacid",null,7.4346350824471115,null,null,"HMDB",{"$nulls":4},"HMDB02011",{"$nulls":3},6434,"ZGYGEPZZMAXSKH-UHFFFAOYSA-N"]
[849,118.07423,"C4H10N2O2","L-2,4-Diaminobutanoate",28.29,51.24473316566596,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","tbr00260+C03283","C03283",null,"HMDB02362","CPD-470","1758-80-1",6154,null,"OGNSCSPNOLGXSM-VKHMYHEASA-N"]
[850,118.07423,"C4H10N2O2","3-Methylamino-L-alanine",null,44.54463514506435,null,null,"KEGG",null,null,"C08291",{"$nulls":3},"15920-93-1",null,null,"UJVHVMNGOZXSOZ-VKHMYHEASA-N"]
[851,118.07423,"C4H10N2O2","L-threonine amide",null,25.01436186978707,null,null,"Metacyc",{"$nulls":5},"CPD0-1351",{"$nulls":3},"PZUOEYPTQJILHP-STYMGOOTSA-O"]
[852,118.07825,"C9H10","alpha-Methylstyrene",null,5.5965210705052,null,null,"KEGG",null,null,"C14395",{"$nulls":3},"98-83-9",null,null,"XYLMUPLGERFSHI-UHFFFAOYSA-N"]
[853,118.11061,"C5H14N2O","N-hydroxycadaverine",null,28.83712946078182,null,null,"Metacyc",{"$nulls":5},"CPD-11953",null,50440]
[854,118.89492,"Sn","Sn2+",null,10.61820854311678,null,null,"Metacyc",{"$nulls":5},"CPD-1490",null,30475,null,"IUTCEZPPWBHGIX-UHFFFAOYSA-N"]
[855,{"v":118.9177,"d":"118.91770"},"[MnO4]-","Permanganate",null,10.49108852233789,null,null,"HMDB",{"$nulls":4},"HMDB01417",{"$nulls":4},"NPDODHDPVPPRDJ-UHFFFAOYSA-N"]
[857,119.02186,"C3H5NO4","beta-Nitropropanoate",null,8.896497073534494,"TBR","Amino Acid Metabolism","KEGG_Metacyc","beta-Alanine metabolism","tbr00410+C05669","C05669",null,null,"CPD-8147","504-88-1",10434,null,"WBLZUCOIBUDNBV-UHFFFAOYSA-N"]
[856,119.02186,"C3H5NO4","Aminomalonate",null,16.85233242706291,null,null,"KEGG_Metacyc_HMDB",null,null,"C00872",null,"HMDB01147","AMINOMALONATE",null,2656,null,"JINBYESILADKFW-UHFFFAOYSA-N"]
[858,119.02186,"C3H5NO4","3-aci-Nitropropanoate",null,11.70259430019632,null,null,"KEGG_Metacyc",null,null,"C03071",null,null,"CPD-321",null,1673,null,"DCSLGQYKPBZRHI-UHFFFAOYSA-N"]
[859,119.02186,"C3H5NO4","3-nitro-1-propionate",null,8.896497073534494,null,null,"Metacyc",null,null,"C02516",{"$nulls":3},"504-88-1",16348]
[860,119.02186,"C3H5NO4","N-formyl-N-hydroxy-aminoacetate",null,9.367993324329522,null,null,"Metacyc",{"$nulls":5},"N-FORMYL-N-HYDROXY-AMINOACETATE",{"$nulls":3},"URJHVPKUWOUENU-UHFFFAOYSA-M"]
[861,119.03443,"C4H7O4","[GL] 1-acyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Monoradylglycerols",null,null,"LMGL01010000"]
[862,119.04049,"C4H9NOS","S-Acetylthioethanolamine",null,16.213754286936506,null,null,"KEGG_Metacyc",null,null,"C03537",null,null,"CPD-1096",null,8942,null,"YBWLIIDAKFNRBL-UHFFFAOYSA-N"]
[863,119.04049,"C4H9NOS","N-acetylcysteamine",null,7.919039834481211,null,null,"Metacyc",{"$nulls":5},"CPD-10671",{"$nulls":3},"AXFZADXWLMXITO-UHFFFAOYSA-N"]
[864,119.05824,"C4H9NO3","L-Threonine",18.43,16.93793355809159,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Valine, leucine and isoleucine biosynthesis__Porphyrin and chlorophyll metabolism","tbr00260+C00188","C00188",null,"HMDB00167","THR","72-19-5",6308,32,"AYFVYJQAPQTCCC-GBXIJSLDSA-N"]
[865,119.05824,"C4H9NO3","L-Homoserine",18.75,17.371583439204215,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Methionine metabolism__Lysine biosynthesis__Sulfur metabolism","tbr00260+C00263","C00263",null,"HMDB00719","HOMO-SER","672-15-1",6246,288,"UKAUYVFTDYCKQA-VKHMYHEASA-N"]
[866,119.05824,"C4H9NO3","L-Allothreonine",null,16.93793355809159,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","tbr00260+C05519","C05519",null,"HMDB04041","L-ALLO-THREONINE","28954-12-3",6174,3245,"AYFVYJQAPQTCCC-HRFVKAFMSA-N"]
[867,119.05824,"C4H9NO3","D-Threonine",null,16.93793355809159,null,"Amino Acid Metabolism","KEGG_Metacyc",null,null,"C00820",null,null,"D-THREONINE","632-20-2",4254,null,"AYFVYJQAPQTCCC-STHAYSLISA-N"]
[868,119.05824,"C4H9NO3","2-Methylserine",null,16.902991910277166,null,null,"KEGG_Metacyc",null,null,"C02115",null,null,"CPD-390","5424-29-3",1216,null,"CDUUKBXTEOFITR-SCSAIBSYSA-N"]
[869,119.05824,"C4H9NO3","4-Amino-3-hydroxybutanoate",null,20.257516901825596,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C03678",null,null,"AMINOBUT-CPD","352-21-6",1780,null,"YQGDEPYYFWUPGO-UHFFFAOYSA-N"]
[870,119.05824,"C4H9NO3","D-Allothreonine",null,16.93793355809159,null,null,"KEGG_Metacyc",null,null,"C12317",null,null,"CPD-10303","24830-94-2",31452,null,"AYFVYJQAPQTCCC-PWNYCUMCSA-N"]
[871,119.05824,"C4H9NO3","(-)-erythro-(2R,3R)-dihydroxybutylamide",null,10.008155718831395,null,null,"KEGG",null,null,"C11108",{"$nulls":4},132,null,"LTMJJNPVAMLQGV-UHFFFAOYSA-N"]
[872,119.05824,"C4H9NO3","2-methyl-L-serine",null,16.902991910277166,null,null,"Metacyc",{"$nulls":5},"2-METHYL-L-SERINE",{"$nulls":3},"CDUUKBXTEOFITR-UHFFFAOYSA-N"]
[873,119.05824,"C4H9NO3","O-methylserine",null,15.216584635929548,null,null,"Metacyc",{"$nulls":5},"CPD0-1507",{"$nulls":3},"KNTFCRCCPLEUQZ-UHFFFAOYSA-N"]
[874,119.05824,"C4H9NO3","3-nitro-2-butanol",null,8.448073579619223,null,null,"Metacyc",{"$nulls":5},"CPD-8151",{"$nulls":3},"OJVOGABFNZDOOZ-UHFFFAOYSA-N"]
[875,119.07742,"C5H14NS","DMSP-amine",null,9.803839093479219,null,null,"Metacyc","dimethylsulfoniopropionate biosynthesis II (Spartina)",{"$nulls":4},"CPD-10471",{"$nulls":3},"XTPSFJKQTTVFCK-UHFFFAOYSA-O"]
[876,119.09518,"C5H14NO2","betaine aldehyde hydrate",null,24.62212506303671,null,null,"KEGG_Metacyc","glycine betaine biosynthesis III (plants)",null,"C07345",null,null,"BETAINE-ALDEHYDE-HYDRATE",{"$nulls":3},"HEHORKLRCFPRON-UHFFFAOYSA-N"]
[877,119.93451,"CCl2F2","freon 12",null,5.9973402916689285,null,null,"KEGG_Metacyc",null,null,"D03789",null,null,"CPD-8223",{"$nulls":3},"PXBRQCKWGAHEHS-UHFFFAOYSA-N"]
[878,119.98812,"C3H4O3S","Mercaptopyruvate",null,7.582680195528546,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Cysteine metabolism","tbr00270+C00957","C00957",null,"HMDB01368","3-MERCAPTO-PYRUVATE","2464-23-5",6767,6195,"OJOLFAIGOXZBCI-UHFFFAOYSA-N"]
[879,120.00588,"C3H4O5","2-Hydroxymalonate",null,10.202126563233692,null,null,"KEGG_Metacyc",null,null,"C02287",null,null,"2-HYDROXYMALONATE",null,1163,null,"ROBFUDYVXSDBQM-UHFFFAOYSA-L"]
[880,120.00674,"C4H8S2","1,4-Dithiane",null,6.877626274501126,null,null,"KEGG",null,null,"C01871",{"$nulls":3},"505-29-3",540,null,"LOZWAPSEEHRYPG-UHFFFAOYSA-N"]
[881,120.00674,"C4H8S2","Methyl allyl disulfide",null,5.814794731511377,null,null,"KEGG",null,null,"C08383",{"$nulls":3},"2179-58-0",6854,null,"XNZOTQPMYMCTBZ-UHFFFAOYSA-N"]
[882,{"v":120.0245,"d":"120.02450"},"C4H8O2S","3-(Methylthio)propionic acid",null,6.576596547235007,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Methionine metabolism","tbr00270+C08276","C08276",null,"HMDB01527","CPD-7672","646-01-5",1438,6300,"CAOMCZAIALVUPA-UHFFFAOYSA-N"]
[883,{"v":120.0245,"d":"120.02450"},"C4H8O2S","Dimethylsulfonioacetate",null,11.733904181436985,null,null,"KEGG_Metacyc",null,null,"C03392",null,null,"DIMETHYLSULFONIOACETATE",null,4623,null,"PSBDWGZCVUAZQS-UHFFFAOYSA-O"]
[884,{"v":120.0245,"d":"120.02450"},"C4H8O2S","sulfolane",null,8.508498385696898,null,null,"Metacyc",{"$nulls":5},"CPD-3747","126-33-0",null,null,"HXJUTPCZVOIRIF-UHFFFAOYSA-N"]
[885,120.04226,"C4H8O4","D-Erythrose",null,10.404582982351336,null,"Carbohydrate Metabolism","KEGG_Metacyc_HMDB",null,null,"C01796",null,"HMDB02649","ERYTHROSE","583-50-6",4113,289,"FMAORJIQYMIRHF-HERZVMAMSA-N"]
[886,120.04226,"C4H8O4","L-Erythrulose",null,9.78784646987738,null,"Carbohydrate Metabolism","KEGG_Metacyc_HMDB",null,null,"C02045",null,"HMDB06293","ERYTHRULOSE","533-50-6",6214,null,"UQPHVQVXLPRNCX-UHFFFAOYSA-N"]
[887,120.04226,"C4H8O4","D-Erythrulose",null,9.78784646987738,null,null,"KEGG_Metacyc",null,null,"C02022",null,null,"D-ERYTHRULOSE","496-55-9",4115,null,"UQPHVQVXLPRNCX-GSVOUGTGSA-N"]
[888,120.04226,"C4H8O4","D-Threose",null,10.404582982351336,null,"Carbohydrate Metabolism","KEGG_Metacyc",null,null,"C06463",null,null,"THREOSE","95-43-2",4255,null,"YTBSYETUWUMLBZ-QWWZWVQMSA-N"]
[889,120.04226,"C4H8O4","(S)-3-4-Dihydroxybutyricacid",null,8.97324035071842,null,null,"HMDB",{"$nulls":4},"HMDB00337",{"$nulls":4},"DZAIOXUZHHTJKN-UHFFFAOYSA-N"]
[890,120.04226,"C4H8O4","2-4-Dihydroxybutanoicacid",null,9.075281191342231,null,null,"HMDB",{"$nulls":4},"HMDB00360",{"$nulls":3},5349,"UFYGCFHQAXXBCF-UHFFFAOYSA-N"]
[891,120.04226,"C4H8O4","4-Deoxyerythronicacid",null,8.907407113215942,null,null,"HMDB",{"$nulls":4},"HMDB00498",{"$nulls":3},5484,"LOUGYXZSURQALL-PWNYCUMCSA-N"]
[892,120.04226,"C4H8O4","4-Deoxythreonicacid",null,8.907407113215942,null,null,"HMDB",{"$nulls":4},"HMDB02453",{"$nulls":3},6686,"LOUGYXZSURQALL-GBXIJSLDSA-N"]
[893,120.04226,"C4H8O4","A-b-Dihydroxyisobutyricacid",null,8.907407009724508,null,null,"HMDB",{"$nulls":4},"HMDB02601",{"$nulls":3},6723,"DGADNPLBVRLJGD-UHFFFAOYSA-N"]
[894,{"v":120.0436,"d":"120.04360"},"C5H4N4","Purine",null,11.352004398905581,null,"Nucleotide Metabolism","KEGG_Metacyc_HMDB","purine degradation III (anaerobic) __ purine degradation II (anaerobic)",null,"C00465",null,"HMDB01366","PURINE","120-73-0",8639,6193,"KDCGOANMDULRCW-UHFFFAOYSA-N"]
[895,120.05349,"C3H8N2O3","serine hydroxamate",null,27.795957168757305,null,null,"Metacyc",{"$nulls":5},"CPD0-1378",{"$nulls":3},"LELJBJGDDGUFRP-UHFFFAOYSA-O"]
[896,120.05752,"C8H8O","Phenylacetaldehyde",null,6.282728630967615,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Phenylalanine metabolism__Styrene degradation","tbr00360+C00601","C00601",null,"HMDB06236","PHENYLACETALDEHYDE","122-78-1",8084,null,"DTUQWGWMVIHBKE-UHFFFAOYSA-N"]
[898,120.05752,"C8H8O","Styrene oxide",null,6.250917170910361,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Styrene degradation","tbr00643+C02083","C02083",null,null,"CPD-228","96-09-3",9298,null,"AWMVMTVKBNGEAK-UHFFFAOYSA-N"]
[899,120.05752,"C8H8O","p-Tolualdehyde",null,5.987577404909174,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","tbr00622+C06758","C06758",null,null,"CPD-8773","104-87-0",10632,null,"FXLOVSHXALFLKQ-UHFFFAOYSA-N"]
[900,120.05752,"C8H8O","3-Methylbenzaldehyde",null,5.987577404909174,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","tbr00622+C07209","C07209",null,null,"CPD-8774","620-23-5",1592,null,"OVWYEQOVUDKZNU-UHFFFAOYSA-N"]
[902,120.05752,"C8H8O","2-Methylbenzaldehyde",null,5.987577404908322,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG","Toluene and xylene degradation","tbr00622+C07214","C07214",{"$nulls":3},"529-20-4",1197,null,"BTFQKIATRPGRBS-UHFFFAOYSA-N"]
[897,120.05752,"C8H8O","4-Hydroxystyrene",null,5.913574733854545,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc_HMDB","Phenylpropanoid biosynthesis","tbr00940+C05627","C05627",null,"HMDB04072","CPD-1075","2628-17-3",1883,7012,"FUGYGGDSWSUORM-UHFFFAOYSA-N"]
[901,120.05752,"C8H8O","Acetophenone",null,6.382472369425763,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Ethylbenzene degradation","tbr00642+C07113","C07113",null,null,"PHENYL","98-86-2",2403,null,"KWOLFJPFCHCOCG-UHFFFAOYSA-N"]
[903,120.05752,"C8H8O","3-tolualdehyde",null,5.987577404909174,null,null,"Metacyc",{"$nulls":5},"CPD0-2302"]
[904,120.06875,"C7H8N2","Benzamidine",null,12.511192669698213,null,null,"KEGG",null,null,"C01784",{"$nulls":3},"618-39-3",3022,null,"PXXJHWLDUBFPOL-UHFFFAOYSA-N"]
[905,{"v":120.0939,"d":"120.09390"},"C9H12","1,2,4-Trimethylbenzene",null,5.487344313164343,null,null,"KEGG_Metacyc",null,null,"C14533",null,null,"PSEUDOCUMENE","95-63-6",34039,null,"GWHJZXXIDMPWGX-UHFFFAOYSA-N"]
[906,{"v":120.0939,"d":"120.09390"},"C9H12","Cumene",null,5.508364465496674,null,null,"KEGG",null,null,"C14396",{"$nulls":3},"98-82-8",34656,null,"RWGFKTVRMDUZSP-UHFFFAOYSA-N"]
[907,{"v":120.0939,"d":"120.09390"},"C9H12","Mesitylene",null,5.487344313164343,null,null,"KEGG",null,null,"C14508",{"$nulls":3},"108-67-8",34833,null,"AUHZEENZYGFFBQ-UHFFFAOYSA-N"]
[908,{"v":120.0939,"d":"120.09390"},"C9H12","1,2,3-Trimethylbenzene",null,5.487344313164343,null,null,"KEGG",null,null,"C14518",{"$nulls":3},"526-73-8",34037,null,"FYGHSUNMUKGBRK-UHFFFAOYSA-N"]
[909,{"v":120.0939,"d":"120.09390"},"C9H12","3-Ethyltoluene",null,5.421226336390225,null,null,"KEGG",null,null,"C14522",{"$nulls":3},"620-14-4",null,null,"ZLCSFXXPPANWQY-UHFFFAOYSA-N"]
[910,{"v":120.0939,"d":"120.09390"},"C9H12","2-Ethyltoluene",null,5.421226336390225,null,null,"KEGG",null,null,"C14572",{"$nulls":3},"611-14-3",34276,null,"HYFLWBNQFMXCPA-UHFFFAOYSA-N"]
[911,121.01975,"C3H7NO2S","L-Cysteine",16.91,14.807139829313709,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Methionine metabolism__Cysteine metabolism__Penicillin and cephalosporin biosynthesis__Taurine and hypotaurine metabolism__Glutathione metabolism__Thiamine metabolism__Pantothenate and CoA biosynthesis","tbr00260+C00097","C00097",null,"HMDB00574","CYS","52-90-4",6207,5556,"XUJNEKJLAYXESH-REOHCLBHSA-N"]
[912,121.01975,"C3H7NO2S","D-Cysteine",null,14.807139829313709,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Cysteine metabolism","tbr00270+C00793","C00793",null,"HMDB03417","D-CYSTEINE","921-01-7",4111,null,"XUJNEKJLAYXESH-UWTATZPHSA-N"]
[913,121.05276,"C7H7NO","Benzamide",null,6.941871802894267,null,"Xenobiotics Biodegradation and Metabolism","KEGG_HMDB","Benzoate degradation via CoA ligation","tbr00632+C09815","C09815",null,"HMDB04461",null,"55-21-0",3021,null,"KXDAEFPNCMNJSK-UHFFFAOYSA-N"]
[914,121.06638,"C5H13ClN","cycocel",null,16.441837060146817,null,null,"Metacyc",{"$nulls":5},"CPD-6968",{"$nulls":3},"JUZXDNPBRPUIOR-UHFFFAOYSA-N"]
[915,121.07389,"C4H11NO3","Tromethamine",null,28.33011023690548,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C07182",null,null,"TRIS","77-86-1",9754,null,"LENZDBCJOHFCAS-UHFFFAOYSA-N"]
[916,121.08915,"C8H11N","Phenethylamine",null,12.092387469308735,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Phenylalanine metabolism","tbr00360+C05332","C05332",null,"HMDB12275","PHENYLETHYLAMINE","64-04-0",8063,null,"BHHGXPLMPWCGHP-UHFFFAOYSA-N"]
[917,121.08915,"C8H11N","N,N-Dimethylaniline",null,8.600644066420308,null,null,"KEGG_Metacyc_HMDB",null,null,"C02846",null,"HMDB01020","NN-DIMETHYLANILINE","121-69-7",7074,5949,"JLTDJTHDQAWBAV-UHFFFAOYSA-N"]
[918,121.08915,"C8H11N","1-Phenylethylamine",null,12.332528601791324,null,"Amino Acid Metabolism","KEGG_HMDB","PhenylalanineMetabolism",null,"C02455",null,"HMDB02017",null,"98-84-0",670,58,"RQEUFEKYXDPUSK-UHFFFAOYSA-N"]
[919,121.08915,"C8H11N","2,4-Dimethylaniline",null,7.087046427052574,null,null,"KEGG",null,null,"C11003",{"$nulls":3},"95-68-1",917,null,"CZZZABOKJQXEBO-UHFFFAOYSA-N"]
[920,121.08915,"C8H11N","2,6-Dimethylaniline",null,7.9089419300816886,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - cytochrome P450","tbr00982+C11004","C11004",{"$nulls":3},"87-62-7",956,null,"UFFBMTHBGFGIHF-UHFFFAOYSA-N"]
[921,121.08915,"C8H11N","N-Ethylaniline",null,8.575927126734275,null,null,"KEGG",null,null,"C14455",{"$nulls":3},"103-69-5",null,null,"OJGMBLNIHDZDGS-UHFFFAOYSA-N"]
[922,121.97128,"C2H7AsO","Dimethylarsinousacid",null,7.311958996649691,null,"Xenobiotics Biodegradation and Metabolism","Metacyc_HMDB","arsenate detoxification I",{"$nulls":3},"HMDB12216","DIMETHYLARSINOUS-ACID",null,23808,null,"VDEGQTCMQUFPFH-UHFFFAOYSA-N"]
[923,121.98601,"C3H6OS2","xanthate",null,6.331897882385011,null,null,"Metacyc",{"$nulls":5},"XANTHATE",{"$nulls":3},"ZOOODBUHSVUZEM-UHFFFAOYSA-M"]
[924,122.00376,"C3H6O3S","3-Mercaptolactate",null,8.063632537412637,"TBR","Amino Acid Metabolism","KEGG_HMDB","Cysteine metabolism","tbr00270+C05823","C05823",null,"HMDB02127",{"$nulls":3},6499,"OLQOVQTWRIJPRE-REOHCLBHSA-N"]
[925,122.03678,"C7H6O2","Benzoate",5.68,6.37533516962449,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Phenylalanine metabolism__Benzoate degradation via hydroxylation__Biphenyl degradation__Toluene and xylene degradation__Benzoate degradation via CoA ligation__Alkaloid biosynthesis II","tbr00360+C00180","C00180",null,"HMDB01870","BENZOATE","65-85-0",3029,1297,"WPYMKLBDIGXBTP-UHFFFAOYSA-N"]
[926,122.03678,"C7H6O2","4-Hydroxybenzaldehyde",null,6.528310539141625,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Benzoate degradation via hydroxylation__Bisphenol A degradation__Toluene and xylene degradation","tbr00362+C00633","C00633",null,"HMDB11718","4-HYDROXYBENZALDEHYDE","123-08-0",1857,null,"RGHHSNMVTDWUBI-UHFFFAOYSA-N"]
[928,122.03678,"C7H6O2","Salicylaldehyde",null,6.120718122117065,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Naphthalene and anthracene degradation","tbr00626+C06202","C06202",null,null,"SALICYLALDEHYDE","90-02-8",9005,null,"SMQUZDBALVYZAC-UHFFFAOYSA-N"]
[927,122.03678,"C7H6O2","3-Hydroxybenzaldehyde",null,6.52835306459139,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","tbr00622+C03067","C03067",null,null,"3-OH-BENZALDEHYDE","100-83-4",1537,null,"IAVREABSGIHHMO-UHFFFAOYSA-N"]
[929,122.03678,"C7H6O2","Tropolone",null,6.916535763479345,null,null,"KEGG_Metacyc",null,null,"C15474",null,null,"CPD-7024","533-75-5",null,null,"MDYOLVRUBBJPFM-UHFFFAOYSA-N"]
[930,122.03678,"C7H6O2","methyl-1,4-benzoquinone",null,6.61770349906072,null,null,"Metacyc",{"$nulls":5},"CPD0-1156",{"$nulls":3},"VTWDKFNVVLAELH-UHFFFAOYSA-N"]
[931,122.04801,"C6H6N2O","Nicotinamide",9.53,9.586599042043101,"Trypanocyc_TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc_HMDB","Nicotinate and nicotinamide metabolism","tbr00760+C00153","C00153",null,"HMDB01406","NIACINAMIDE","98-92-0",7556,1497,"DFPAKSUCGFBDDF-UHFFFAOYSA-N"]
[932,122.04801,"C6H6N2O","Picolinamide",null,7.689801881934953,null,null,"KEGG","Glycerophosphoinositols",null,"C01950",{"$nulls":3},"1452-77-3",8200,null,"IBBMAWULFFBRKK-UHFFFAOYSA-N"]
[933,122.04801,"C6H6N2O","Isonicotineamide",null,9.340596081970876,null,null,"KEGG",null,null,"C02421",{"$nulls":4},6031,null,"VFQXVTODMYMSMJ-UHFFFAOYSA-N"]
[934,122.04801,"C6H6N2O","E-pyridine-3-aldoxime",null,9.516687800650143,null,null,"Metacyc","aldoxime degradation",{"$nulls":4},"EPYRIDALDOX",{"$nulls":3},"YBKOPFQCLSPTPV-YVMONPNESA-N"]
[935,122.05791,"C4H10O4","Erythritol",null,10.679474482522739,null,"Xenobiotics Drugs etc","KEGG_Metacyc_HMDB",null,null,"C00503",null,"HMDB02994","ERYTHRITOL","149-32-6",4840,140,"UNXHWFMMPAWVPI-UHFFFAOYSA-N"]
[936,122.05791,"C4H10O4","D-Threitol",null,10.679474482522739,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB04136","CPD-6995","2319-57-5",42090,null,"UNXHWFMMPAWVPI-QWWZWVQMSA-N"]
[937,122.07316,"C8H10O","Phenylethyl alcohol",null,6.301153291181025,"TBR","Amino Acid Metabolism","KEGG_Metacyc","Phenylalanine metabolism","tbr00360+C05853","C05853",null,null,"CPD-7035","60-12-8",8096,null,"WRMNZCZEMHIOCP-UHFFFAOYSA-N"]
[938,122.07316,"C8H10O","4-Methylbenzyl alcohol",null,6.306209431460944,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","tbr00622+C06757","C06757",null,null,"4-METHYLBENZYL-ALCOHOL","589-18-4",1895,null,"KMTDMTZBNYGUNX-UHFFFAOYSA-N"]
[939,122.07316,"C8H10O","3-Methylbenzyl alcohol",null,6.306209431460944,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","tbr00622+C07216","C07216",null,null,"3-METHYLBENZYL-ALCOHOL","587-03-1",null,null,"JJCKHVUTVOPLBV-UHFFFAOYSA-N"]
[940,122.07316,"C8H10O","(S)-1-Phenylethanol",null,6.3694391755988224,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Ethylbenzene degradation","tbr00642+C11348","C11348",null,null,"S-1-PHENYLETHANOL","1445-91-6",370,null,"WAPNOHKVXSQRPX-ZETCQYMHSA-N"]
[943,122.07316,"C8H10O","2-Methylbenzyl alcohol",null,6.306209431460781,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG","Toluene and xylene degradation","tbr00622+C07213","C07213",{"$nulls":3},"89-95-2",null,null,"XPNGNIFUDRPBFJ-UHFFFAOYSA-N"]
[941,122.07316,"C8H10O","4-Ethylphenol",null,5.803027756118082,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Bisphenol A degradation","tbr00363+C13637","C13637",null,null,"CPD-10596","123-07-9",31126,null,"HXDOZKJGKXYMEW-UHFFFAOYSA-N"]
[942,122.07316,"C8H10O","[FA (8:3)] 2,4,6-octatrienal",null,5.936510815884227,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000036",{"$nulls":5},"ZUZGMJKUENNLQL-ICDJNDDTSA-N"]
[944,122.07316,"C8H10O","2-Ethylphenol",null,5.803028124066615,null,null,"KEGG",null,null,"C14385",{"$nulls":3},"90-00-6",null,null,"IXQGCWUGDFDQMF-UHFFFAOYSA-N"]
[945,122.07316,"C8H10O","3-Ethylphenol",null,5.803027737730112,null,null,"KEGG",null,null,"C14386",{"$nulls":3},"620-17-7",null,null,"HMNKTRSOROOSPP-UHFFFAOYSA-N"]
[946,122.07316,"C8H10O","2,4-Dimethylphenol",null,5.886907833927536,null,null,"KEGG",null,null,"C14582",{"$nulls":3},"105-67-9",null,null,"KUFFULVDNCHOFZ-UHFFFAOYSA-N"]
[947,122.07316,"C8H10O","R-1-phenylethanol",null,6.3694391755988224,null,null,"Metacyc",{"$nulls":5},"CPD-10595",null,45616,null,"WAPNOHKVXSQRPX-SSDOTTSWSA-N"]
[948,122.07316,"C8H10O","3,4-dimethylphenol",null,5.886907825975401,null,null,"Metacyc",{"$nulls":5},"CPD-10888",null,39839,null,"YCOXTKKNXUZSKD-UHFFFAOYSA-N"]
[949,{"v":122.0844,"d":"122.08440"},"C7H10N2","2,4-Diaminotoluene",null,12.816959906550329,null,null,"KEGG",null,null,"C14401",{"$nulls":3},"95-80-7",null,null,"VOZKAJLKRJDJLL-UHFFFAOYSA-N"]
[950,{"v":122.0844,"d":"122.08440"},"C7H10N2","2-pyridylethylamine",null,21.619167643334556,null,null,"Metacyc",{"$nulls":5},"CPD-10829",{"$nulls":3},"XPQIPUZPSLAZDV-UHFFFAOYSA-N"]
[951,122.90634,"AsO3","Arsenite",null,8.349512942889463,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","arsonoacetate degradation __ arsenate reduction (respiratory) __ arsenate detoxification I __ arsenite oxidation (respiratory)",null,"C06697",null,"HMDB11620","CPD-763",null,49900,null,"OWTFKEBRIAXSMO-UHFFFAOYSA-N"]
[952,122.96836,"C2H6BrN","2-bromoethylamine",null,15.81162745282386,null,null,"Metacyc",{"$nulls":5},"2-BROMOETHYLAMINE",{"$nulls":3},"IZQAUUVBKYXMET-UHFFFAOYSA-N"]
[953,123.00871,"C3H6NO2Cl","3-Chloro-D-alanine",null,13.76194059627305,null,null,"KEGG_Metacyc",null,null,"C02634",null,null,"3-CHLORO-D-ALANINE",null,1470,null,"ASBJGPTTYPEMLP-UWTATZPHSA-N"]
[954,123.00871,"C3H6NO2Cl","3-Chloro-L-alanine",null,13.76194059627305,null,null,"KEGG_Metacyc",null,null,"C02635",null,null,"CHLORALAN-CPD",null,1471,null,"ASBJGPTTYPEMLP-REOHCLBHSA-N"]
[955,123.00871,"C3H6NO2Cl","3-chloro-DL-alanine",null,13.762088295225933,null,null,"Metacyc",{"$nulls":5},"3-CHLORO-DL-ALANINE",{"$nulls":3},"ASBJGPTTYPEMLP-UHFFFAOYSA-N"]
[956,123.00871,"C3H6NO2Cl","2-chloro-L-alanine",null,12.738638820212865,null,null,"Metacyc",{"$nulls":5},"CPD0-1475",{"$nulls":3},"YIQPUJZXAGQSKG-VKHMYHEASA-N"]
[957,123.01427,"C6H5NS","Thien-2-ylacetonitrile",null,6.350468595811735,null,null,"KEGG",null,null,"C03311",{"$nulls":6},"CLSHQIDDCJTHAJ-UHFFFAOYSA-N"]
[958,123.03203,"C6H5NO2","Nicotinate",7.93,8.921670426271678,"Trypanocyc_TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc_HMDB","Nicotinate and nicotinamide metabolism__Alkaloid biosynthesis II","tbr00760+C00253","C00253",null,"HMDB01488","NIACINE","59-67-6",7559,240,"PVNIIMVLHYAWGP-UHFFFAOYSA-N"]
[959,123.03203,"C6H5NO2","Picolinic acid",null,10.24499652835604,null,null,"KEGG_Metacyc_HMDB","Glycerophosphoinositols",null,"C10164",null,"HMDB02243","PICOLINATE","98-98-6",8201,null,"SIOXPEMLGUPBBT-UHFFFAOYSA-N"]
[960,123.03203,"C6H5NO2","Nitrobenzene",null,6.89992321883638,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Naphthalene and anthracene degradation","tbr00626+C06813","C06813",null,null,"BENZENE-NO2","98-95-3",7588,null,"LQNUZADURLCDLV-UHFFFAOYSA-N"]
[961,123.03203,"C6H5NO2","Isonicotinic acid",9.18,7.539572479638423,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - other enzymes","tbr00983+C07446","C07446",{"$nulls":3},"55-22-1",6032,849,"TWBYWOBDOCUKOW-UHFFFAOYSA-N"]
[962,123.04326,"C5H5N3O","Pyrazinamide",null,9.12202380997266,"Trypanocyc",null,"KEGG_Metacyc",null,null,"C01956",null,null,"PYRAZINAMIDE","98-96-4",8656,2196,"IPEHBUMCGVEMRF-UHFFFAOYSA-N"]
[963,123.06841,"C7H9NO","2-amino-4-methylphenol",null,9.657090628168525,null,null,"Metacyc",{"$nulls":5},"CPD-7366",{"$nulls":3},"ZMXYNJXDULEQCK-UHFFFAOYSA-N"]
[964,123.06841,"C7H9NO","2-amino-m-cresol",null,9.147254817289856,null,null,"Metacyc",{"$nulls":5},"CPD-9130",{"$nulls":3},"FEDLEBCVFZMHBP-UHFFFAOYSA-N"]
[965,123.06841,"C7H9NO","4-hydroxylaminotoluene",null,7.2774887564888395,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","4-nitrotoluene degradation II",{"$nulls":4},"CPD-9146",{"$nulls":3},"AGJOAIMUXIQLCN-UHFFFAOYSA-N"]
[966,123.06841,"C7H9NO","6-amino-m-cresol",null,9.942206090343483,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","4-nitrotoluene degradation II",{"$nulls":4},"CPD-9147",{"$nulls":3},"HCPJEHJGFKWRFM-UHFFFAOYSA-N"]
[967,123.95055,"CH5AsO2","Methylarsonite",null,9.230860481823466,null,"Xenobiotics Biodegradation and Metabolism","Metacyc_HMDB","arsenate detoxification I",{"$nulls":3},"HMDB12259","METHYLARSONITE",null,17826,null,"OXBIRPQQKCQWGV-UHFFFAOYSA-N"]
[968,123.98303,"C2H4O4S","Sulfoacetaldehyde",null,12.088666471146427,"TBR","Amino Acid Metabolism","KEGG_Metacyc","Taurine and hypotaurine metabolism","tbr00430+C00593","C00593",null,null,"SULFOACETALDEHYDE","32797-12-9",9345,null,"JTJIXCMSHWPJJE-UHFFFAOYSA-N"]
[969,123.99255,"C2H5O4P","Phosphonoacetaldehyde",null,12.278999509891507,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc","Aminophosphonate metabolism","tbr00440+C03167","C03167",null,null,"CPD-551",null,8155,null,"YEMKIGUKNDOZEG-UHFFFAOYSA-N"]
[970,124.00166,"C3H8OS2","6-S-acetyl-dihydrolipoate",null,6.911453315553915,null,null,"Metacyc",{"$nulls":5},"6-S-ACETYL-DIHYDROLIPOATE",{"$nulls":3},"DENGDVFMBXPISV-UHFFFAOYSA-N"]
[971,124.00166,"C3H8OS2","Dimercaprol",null,7.378193060130146,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C02924",null,null,"23-DIMERCAPTOPROPAN-1-OL","59-52-9",null,2278,"WQABCVAJNWAXTE-UHFFFAOYSA-N"]
[972,124.01605,"C6H4O3","2-Hydroxy-1,4-benzoquinone",null,7.411979798337551,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","gamma-Hexachlorocyclohexane degradation__1,4-Dichlorobenzene degradation","tbr00361+C07103","C07103",null,null,"HYDROXYBENZOQUINONE",null,1112,null,"GPLIMIJPIZGPIF-UHFFFAOYSA-N"]
[973,124.01941,"C3H8O3S","propanesulfonate",null,9.75264594168032,null,null,"Metacyc",{"$nulls":5},"CPD-10435",{"$nulls":3},"KCXFHTAICRTXLI-UHFFFAOYSA-N"]
[974,124.02728,"C5H4N2O2","pyrazinoate",null,8.233496694434026,"Trypanocyc",null,"Metacyc",{"$nulls":5},"PYRAZINOIC-ACID",{"$nulls":3},"NIPZZXUFJPQHNH-UHFFFAOYSA-M"]
[975,124.02893,"C3H9O3P","propylphosphonate",null,9.32956605899944,null,null,"Metacyc",{"$nulls":5},"CPD0-1076",{"$nulls":3},"NSETWVJZUWGCKE-UHFFFAOYSA-M"]
[976,124.03244,"C7H5FO","3-fluorobenzaldehyde",null,6.196783993426452,null,null,"Metacyc",{"$nulls":5},"CPD-8780",{"$nulls":3},"PIKNVEVCWAAOMJ-UHFFFAOYSA-N"]
[978,124.05243,"C7H8O2","4-Methylcatechol",null,6.400294387168075,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Toluene and xylene degradation__1- and 2-Methylnaphthalene degradation","tbr00622+C06730","C06730",null,"HMDB00873","4-METHYLCATECHOL","452-86-8",1897,5834,"ZBCATMYQYDCTIZ-UHFFFAOYSA-N"]
[981,124.05243,"C7H8O2","2,3-Dihydroxytoluene",null,6.400294387127866,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation__1- and 2-Methylnaphthalene degradation","tbr00622+C02923","C02923",null,null,"CPD-111","488-17-5",887,null,"PGSWEKYNAOWQDF-UHFFFAOYSA-N"]
[977,124.05243,"C7H8O2","o-Methoxyphenol",null,6.440995637507967,null,"Xenobiotics Drugs etc","KEGG_Metacyc_HMDB",null,null,"C01502",null,"HMDB01398","CPD-400","90-05-1",5549,6217,"LHGVFZTZFXWLCP-UHFFFAOYSA-N"]
[979,124.05243,"C7H8O2","3-Hydroxybenzyl alcohol",null,6.933678656917509,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","tbr00622+C03351","C03351",null,null,"3-OH-BENZYL-ALCOHOL","620-24-6",1540,null,"OKVJCVWFVRATSG-UHFFFAOYSA-N"]
[980,124.05243,"C7H8O2","Salicyl alcohol",null,6.933678810435838,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C02323",null,null,"CPD-173","90-01-7",9004,null,"CQRYARSYNCAZFO-UHFFFAOYSA-N"]
[982,124.05243,"C7H8O2","Orcinol",null,6.400293762133291,null,null,"KEGG_Metacyc","orcinol degradation",null,"C00727",null,null,"ORCINOL-CPD","504-15-4",7780,null,"OIPPWFOQEKKFEE-UHFFFAOYSA-N"]
[983,124.05243,"C7H8O2","4-hydroxybenzyl alcohol",null,6.933678739619656,null,null,"Metacyc",{"$nulls":5},"4-HYDROXY-BENZYL-ALCOHOL","623-05-2",null,null,"BVJSUAQZOZWCKN-UHFFFAOYSA-N"]
[984,124.05243,"C7H8O2","4-methylresorcinol",null,6.400294175704739,null,null,"Metacyc",{"$nulls":5},"4-METHYLRESORCINOL",{"$nulls":3},"FNYDIAAMUCQQDE-UHFFFAOYSA-N"]
[985,124.06366,"C6H8N2O","Methylimidazole acetaldehyde",null,10.8576217045925,"TBR","Amino Acid Metabolism","KEGG_HMDB","Histidine metabolism","tbr00340+C05827","C05827",null,"HMDB04181",null,"19639-03-3",19063,null,"GCQHUBANENYTLB-UHFFFAOYSA-N"]
[986,124.06366,"C6H8N2O","N-Propanoylimidazole",null,8.117791734995022,null,null,"KEGG",null,null,"C03007",{"$nulls":3},"4122-52-5",7335,null,"GDBUORNHWAZSNU-UHFFFAOYSA-N"]
[987,124.08882,"C8H12O","[FA (8:2)] 2,4-octadienal",null,5.647252779826005,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000034",{"$nulls":5},"DVVATNQISMINCX-YTXTXJHMSA-N"]
[988,124.08882,"C8H12O","[FA (8:2)] 5,7-octadienal",null,5.675057440356422,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000035",{"$nulls":5},"DAGXMELQLQNAGN-ONEGZZNKSA-N"]
[989,125.01467,"C2H7NO3S","Taurine",16.58,14.231627615290694,"TBR","Lipid Metabolism","KEGG_Metacyc_HMDB","Bile acid biosynthesis__Taurine and hypotaurine metabolism","tbr00120+C00245","C00245",null,"HMDB00251","TAURINE","107-35-7",9406,31,"XOAAWQZATWQOTB-UHFFFAOYSA-N"]
[990,125.02418,"C2H8NO3P","(2-Aminoethyl)phosphonate",null,15.077564952743742,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Aminophosphonate metabolism","tbr00440+C03557","C03557",null,"HMDB11747","CPD-1106","2041-14-7",172,null,"QQVDJLLNRSOCEL-UHFFFAOYSA-N"]
[991,125.02418,"C2H8NO3P","D-(1-Aminoethyl)phosphonate",null,14.477384999457032,null,null,"KEGG",null,null,"C03782",{"$nulls":3},"6323-97-3",null,null,"UIQSKEDQPSEGAU-UWTATZPHSA-N"]
[992,125.04768,"C6H7NO2","N-Ethylmaleimide",null,7.662710693543104,null,null,"KEGG_Metacyc",null,null,"C02441",null,null,"N-ETHYLMALEIMIDE","128-53-0",7269,null,"HDFGOPSGAURCEO-UHFFFAOYSA-N"]
[993,125.04768,"C6H7NO2","3-Hydroxyaminophenol",null,8.088187907198385,null,null,"KEGG_Metacyc",null,null,"C14602",null,null,"3-HYDROXYAMINOPHENOL",null,34336,null,"NAKOPKHXTPVJIZ-UHFFFAOYSA-N"]
[994,125.04768,"C6H7NO2","Aminohydroquinone",null,9.475764365633353,null,null,"KEGG_Metacyc",null,null,"C14604",null,null,"AMINOHYDROQUINONE",null,13769,null,"SBXKRBZKPQBLOD-UHFFFAOYSA-N"]
[995,125.04768,"C6H7NO2","N-Furfurylformamide",null,7.509147604318388,null,null,"KEGG",null,null,"C02854",{"$nulls":6},"RAZUCHVCRRKTKX-UHFFFAOYSA-N"]
[996,125.05891,"C5H7N3O","5-Methylcytosine",null,11.296099860426434,"TBR","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism","tbr00240+C02376","C02376",null,"HMDB02894","CPD0-2018","554-01-8",2094,3247,"LRSASMSXMSNRBT-UHFFFAOYSA-N"]
[997,125.05891,"C5H7N3O","2-O-Methylcytosine",null,10.788309412131355,null,null,"HMDB",{"$nulls":4},"HMDB04339",{"$nulls":4},"DHYLZDVDOQLEAQ-UHFFFAOYSA-N"]
[998,125.05891,"C5H7N3O","3-Methylcytosine",null,11.45589076215894,null,null,"HMDB",{"$nulls":4},"HMDB11601",{"$nulls":4},"KOLPWZCZXAMXKS-UHFFFAOYSA-N"]
[999,125.05946,"C5H8N3O","N3-methylcytosine",null,23.208763664627096,null,null,"Metacyc",{"$nulls":5},"N3-METHYLCYTOSINE",{"$nulls":3},"UPHQQDZIRIHPHU-UHFFFAOYSA-O"]
[1000,125.07015,"C4H7N5","2,4,6-triaminopyrimidine",null,16.167398390296853,null,null,"Metacyc",{"$nulls":5},"CPD-9357",{"$nulls":3},"JTTIOYHBNXDJOD-UHFFFAOYSA-N"]
[1001,{"v":125.0953,"d":"125.09530"},"C6H11N3","N-Methylhistamine",null,30.642283228003897,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Histidine metabolism","tbr00340+C05127","C05127",null,"HMDB00898","N-METHYL-HISTAMINE","501-75-7",7317,5854,"FHQDWPCFSJMNCT-UHFFFAOYSA-N"]
[1002,{"v":125.0953,"d":"125.09530"},"C6H11N3","4-methylhistamine",null,31.46580676567493,null,null,"KEGG_Metacyc",null,null,"C17929",null,null,"CPD-10830",{"$nulls":3},"UGYXPZQILZRKJJ-UHFFFAOYSA-N"]
[1003,{"v":125.0953,"d":"125.09530"},"C6H11N3","2-methylhistamine",null,44.33622325047108,null,null,"KEGG_Metacyc",null,null,"C17928",null,null,"CPD-10831",{"$nulls":3},"XDKYTXBAVJELDQ-UHFFFAOYSA-N"]
[1004,{"v":125.0953,"d":"125.09530"},"C6H11N3","3-Methylhistamine",null,29.88440102626574,null,null,"HMDB",{"$nulls":4},"HMDB01861",{"$nulls":3},6355,"CPAGZVLINCPJEH-UHFFFAOYSA-N"]
[1005,125.12045,"C8H15N","gamma-Coniceine",null,11.088375567963249,null,null,"KEGG_Metacyc",null,null,"C10138",null,null,"CPD-9424","1604-01-9",null,null,"PQSOVRNZJIENNW-UHFFFAOYSA-N"]
[1006,125.87265,"Cl2Fe","ferrous chloride",null,6.446545831523036,null,null,"Metacyc",{"$nulls":5},"CPD0-1694",null,30812,null,"NMCUIPGRVMDVDB-UHFFFAOYSA-L"]
[1007,125.96317,"C2H6S3","Dimethyl trisulfide",null,5.999377380879781,null,null,"KEGG",null,null,"C08372",{"$nulls":3},"3658-80-8",null,null,"YWHLKYXPLRWGSE-UHFFFAOYSA-N"]
[1008,125.97181,"CH3O5P","Formyl phosphate",null,13.019878299564796,"TBR","Carbohydrate Metabolism","KEGG_Metacyc","Glyoxylate and dicarboxylate metabolism","tbr00630+C02405","C02405",null,null,"CPD-495","1189-72-6",5148,null,"TVISEJUYYBUVNV-UHFFFAOYSA-N"]
[1009,125.97181,"CH3O5P","Phosphonoformate",null,11.13011963782698,null,"Amino Acid Metabolism","KEGG_Metacyc","Aminophosphonate metabolism","tbr00440+C06456","C06456",null,null,"CPD-11735","4428-95-9",null,null,"ZJAOAACCNHFJAH-UHFFFAOYSA-N"]
[1010,125.98092,"C2H6O2S2","methylmethanethiosulfonate",null,7.662710669847225,null,null,"Metacyc",{"$nulls":5},"METHYLMETHANETHIOSULFONATE",{"$nulls":3},"XYONNSVDNIRXKZ-UHFFFAOYSA-N"]
[1011,125.99868,"C2H6O4S","2-Hydroxyethanesulfonate",null,12.963595981270572,null,"Amino Acid Metabolism","KEGG_Metacyc_HMDB","Taurine and hypotaurine metabolism","tbr00430+C05123","C05123",null,"HMDB03903","CPD-3745","107-36-8",null,6987,"SUMDYPCJJOFFON-UHFFFAOYSA-N"]
[1012,{"v":126.0082,"d":"126.00820"},"C2H7O4P","2-Hydroxyethylphosphonate",null,12.4631095766243,null,"Amino Acid Metabolism","KEGG_Metacyc","Aminophosphonate metabolism","tbr00440+C06451","C06451",null,null,"CPD-9466",{"$nulls":3},"SEHJHHHUIGULEI-UHFFFAOYSA-N"]
[1013,{"v":126.0082,"d":"126.00820"},"C2H7O4P","Ethylphosphate",null,10.87443883771619,null,null,"Metacyc_HMDB","diethylphosphate degradation",{"$nulls":3},"HMDB12228","CPD-8978",{"$nulls":3},"ZJXZSIYSNXKHEA-UHFFFAOYSA-L"]
[1014,126.02363,"C7H7Cl","4-Chlorotoluene",null,5.666280996397154,null,null,"KEGG_Metacyc",null,null,"C14451",null,null,"CPD-7697","106-43-4",null,null,"NPDACUSDTOMAMK-UHFFFAOYSA-N"]
[1015,126.02363,"C7H7Cl","3-chlorotoluene",null,5.666280996397154,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","3-chlorotoluene degradation I __ 3-chlorotoluene degradation II",{"$nulls":4},"CPD-10654",{"$nulls":3},"OSOUNOBYRMOXQQ-UHFFFAOYSA-N"]
[1016,{"v":126.0317,"d":"126.03170"},"C6H6O3","Phloroglucinol",null,7.053358528290065,"Trypanocyc","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Benzoate degradation via CoA ligation","tbr00632+C02183","C02183",null,null,"CPD-16","108-73-6",8114,null,"QCDYQQDYXPDABM-UHFFFAOYSA-N"]
[1017,{"v":126.0317,"d":"126.03170"},"C6H6O3","1,2,3-Trihydroxybenzene",null,7.053361085475727,"Trypanocyc","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Benzoate degradation via CoA ligation","tbr00632+C01108","C01108",null,null,"PYROGALLOL","87-66-1",482,null,"WQGWDDDVZFFDIG-UHFFFAOYSA-N"]
[1018,{"v":126.0317,"d":"126.03170"},"C6H6O3","Benzene-1,2,4-triol",null,7.053361915595113,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","gamma-Hexachlorocyclohexane degradation__Benzoate degradation via hydroxylation__1,4-Dichlorobenzene degradation","tbr00361+C02814","C02814",null,null,"CPD-8130","533-73-3",3026,null,"GGNQRNBDZQJCCN-UHFFFAOYSA-N"]
[1019,{"v":126.0317,"d":"126.03170"},"C6H6O3","Triacetate lactone",null,7.045578107587468,null,null,"KEGG_Metacyc",null,null,"C02752",null,null,"CPD-6862","675-10-5",9660,null,"NSYSSMYQPLSPOD-UHFFFAOYSA-N"]
[1020,{"v":126.0317,"d":"126.03170"},"C6H6O3","5-Hydroxymethyl-2-furaldehyde",null,7.537692590635581,null,null,"KEGG_Metacyc",null,null,"C11101",null,null,"CPD-11572","67-47-0",null,null,"NOEGNKMFWQHSLB-UHFFFAOYSA-N"]
[1021,{"v":126.0317,"d":"126.03170"},"C6H6O3","Maltol",null,7.3807593280016075,null,"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG","Polyketide sugar unit biosynthesis","tbr00523+C11918","C11918",{"$nulls":3},"118-71-8",null,null,"XPCTZQVDEJYUGT-UHFFFAOYSA-N"]
[1022,{"v":126.0317,"d":"126.03170"},"C6H6O3","4-hydroxy-5-methyl-2-methylene-3(2H)-furanone",null,7.745283908301443,null,null,"Metacyc","furaneol biosynthesis",{"$nulls":4},"CPD-10205",{"$nulls":3},"NPMQEIOINVDLMV-UHFFFAOYSA-M"]
[1023,{"v":126.0317,"d":"126.03170"},"C6H6O3","2-oxohexa-4,5-cyclopropyl-5-enoate",null,6.9690081280165455,null,null,"Metacyc","hypoglycin biosynthesis",{"$nulls":4},"CPD-9735",{"$nulls":3},"IZYQYTLECIJWMX-UHFFFAOYSA-M"]
[1024,126.04293,"C5H6N2O2","Thymine",6.98,8.520022186728095,"Trypanocyc_TBR","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism","tbr00240+C00178","C00178",null,"HMDB00262","THYMINE","65-71-4",9580,290,"RWQNBRDOKXIBIV-UHFFFAOYSA-N"]
[1025,126.04293,"C5H6N2O2","Imidazole-4-acetate",17.98,11.288610551582886,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Histidine metabolism","tbr00340+C02835","C02835",null,"HMDB02024","4-IMIDAZOLEACETATE","645-65-8",5875,6445,"PRJKNHOMHKJCEJ-UHFFFAOYSA-N"]
[1026,126.05416,"C4H6N4O","5-Amino-4-imidazolecarboxyamide",null,13.73702069071543,"TBR","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Purine metabolism","tbr00230+C04051","C04051",null,"HMDB03192","CPD-3762","360-97-4",573,629,"DVNYTAVYBRSTGK-UHFFFAOYSA-N"]
[1027,126.05416,"C4H6N4O","2-4-Diamino-6-hydroxypyrimidine",null,19.579551619768544,null,null,"HMDB",{"$nulls":4},"HMDB02128",{"$nulls":3},6500,"SWELIMKTDYHAOY-UHFFFAOYSA-N"]
[1028,126.06539,"C3H6N6","Melamine",null,16.324272004811363,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Atrazine degradation","tbr00791+C08737","C08737",null,null,"CPD-7398","108-78-1",6724,null,"JDSHMPZPIAZGSV-UHFFFAOYSA-N"]
[1029,126.06808,"C7H10O2","Toluene-cis-dihydrodiol",null,7.94826629193231,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","tbr00622+C04592","C04592",null,null,"TOLUENECISDHDIOL","41977-20-2",18512,null,"FTZZKLFGNQOODA-NKWVEPMBSA-N"]
[1030,126.06808,"C7H10O2","[FA (7:1)] 3-heptynoic acid",null,5.8424847961489395,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030488",{"$nulls":5},"CVEHSFVOOYBVIX-UHFFFAOYSA-N"]
[1031,126.06808,"C7H10O2","[FA (7:1)] 4-heptynoic acid",null,5.840345505394267,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030489",{"$nulls":5},"RMARLPSMJOHGLI-UHFFFAOYSA-N"]
[1032,126.06808,"C7H10O2","[FA (7:1)] 6-heptynoic acid",null,6.09226209950034,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030490",{"$nulls":5},"OFCPMJGTZUVUSM-UHFFFAOYSA-N"]
[1033,126.06808,"C7H10O2","[FA (7:1/2:0)] 2-heptenedial",null,6.35526555030855,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000027",{"$nulls":5},"UINBCLLBJYJCNK-DUXPYHPUSA-N"]
[1034,126.06808,"C7H10O2","Cyclohex-1-enecarboxylic acid",null,6.294256344925213,null,null,"KEGG",null,null,"C12101",{"$nulls":3},"636-82-8",null,null,"NMEZJSDUZQOPFE-UHFFFAOYSA-N"]
[1035,126.06808,"C7H10O2","methyl-1,4-benzoquinol",null,7.948266748152205,null,null,"Metacyc",{"$nulls":5},"CPD0-1157",{"$nulls":3},"LQCOHWADIZXTOZ-UHFFFAOYSA-N"]
[1036,126.10447,"C8H14O","Sulcatone",null,5.834536029065896,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","bixin biosynthesis",null,"C07287",null,null,"CPD-7969","110-93-0",9324,null,"UHEPJGULSIKKTP-UHFFFAOYSA-N"]
[1037,126.10447,"C8H14O","[FA (8:1)] 2-octenal",null,5.401201424012416,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000029",{"$nulls":3},546196,null,"LVBXEMGDVWVTGY-VOTSOKGWSA-N"]
[1038,126.10447,"C8H14O","[FA (8:1)] 3-octenal",null,5.544504532450543,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000030",{"$nulls":5},"WDWAUVJQFVTKEW-AATRIKPKSA-N"]
[1039,126.10447,"C8H14O","[FA (8:1)] 4-octenal",null,5.544504532454434,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000031",{"$nulls":5},"ICPZCFJMCZRIPY-SNAWJCMRSA-N"]
[1040,126.10447,"C8H14O","[FA (8:1)] 5-octenal",null,5.5445045324546065,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000032",{"$nulls":5},"ZUSUVEKHEZURSD-ONEGZZNKSA-N"]
[1041,126.10447,"C8H14O","[FA (8:1)] 6-octenal",null,5.54450453245473,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000033",{"$nulls":5},"KVNBGNGISDIZRP-NSCUHMNNSA-N"]
[1042,126.11567,"C7H14N2","1-5-diazabicyclononane",null,51.6302168987426,"Trypanocyc","Amino Acid Metabolism","Metacyc","beta-alanine biosynthesis I",{"$nulls":4},"CPD-6122"]
[1043,126.11567,"C7H14N2","1-(3-aminopropyl)-pyrrolinium",null,55.34646857410121,"Trypanocyc","Amino Acid Metabolism","Metacyc","beta-alanine biosynthesis I",{"$nulls":4},"CPD-6123",{"$nulls":3},"IWGWVCORJJKREY-UHFFFAOYSA-O"]
[1044,126.90447,"I","Iodide",null,6.210531076788128,null,null,"KEGG_Metacyc_HMDB",null,null,"C00708",null,"HMDB12238","CPD-387","20461-54-5",16382,null,"XMBWDFGMSWQBCA-UHFFFAOYSA-M"]
[1045,127.01888,"C6H6NCl","4-Chloroaniline",null,7.239714009259886,null,"Xenobiotics Biodegradation and Metabolism","KEGG","1,4-Dichlorobenzene degradation","tbr00627+C14450","C14450",{"$nulls":3},"106-47-8",34397,null,"QSNSCYSYFYORTR-UHFFFAOYSA-N"]
[1046,127.02694,"C5H5NO3","2,3,6-Trihydroxypyridine",null,8.351670922297505,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Nicotinate and nicotinamide metabolism","tbr00760+C03458","C03458",null,null,"CPD-2301",null,868,null,"YXJHZIOEJRCYHK-UHFFFAOYSA-N"]
[1047,127.03818,"C4H5N3O2","5-Amino-4-imidazole carboxylate",null,7.668661469390779,"TBR","Nucleotide Metabolism","KEGG_Metacyc","Purine metabolism","tbr00230+C05516","C05516",null,null,"4-AMINO-5-IMIDAZOLE_CARBOXYLATE",null,2029,null,"PWCLNQLPYQVWAB-UHFFFAOYSA-N"]
[1048,127.03818,"C4H5N3O2","1-Methyl-4-nitroimidazole",null,8.596264605044908,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - other enzymes","tbr00983+C16621","C16621",{"$nulls":3},"3034-41-1",null,null,"HSCOLDQJZRZQMV-UHFFFAOYSA-N"]
[1049,127.04941,"C3H5N5O","2-Hydroxy-4,6-diamino-1,3,5-triazine",null,10.434607326215131,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Atrazine degradation","tbr00791+C08733","C08733",null,null,"CPD-7399","645-92-1",1125,null,"MASBWURJQFFLOO-UHFFFAOYSA-N"]
[1050,127.06333,"C6H9NO2","2,3,4,5-Tetrahydropyridine-2-carboxylate",null,12.213504700621474,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Lysine degradation","tbr00310+C00450","C00450",null,"HMDB12130","CPD-7682",null,865,null,"CSDPVAKVEWETFG-YFKPBYRVSA-N"]
[1051,127.06333,"C6H9NO2","delta1-Piperideine-2-carboxylate",null,6.87589280629551,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Lysine degradation","tbr00310+C04092","C04092",null,"HMDB01084","DELTA1-PIPERIDEINE-2-CARBOXYLATE","2756-89-0",10539,null,"GEJXSVNGWOSZPC-UHFFFAOYSA-N"]
[1052,127.06333,"C6H9NO2","alpha-(Methylenecyclopropyl)glycine",null,13.744409205313817,null,null,"KEGG_Metacyc",null,null,"C08292",null,null,"CPD-9757","2517-07-09",null,null,"MPIZVHPMGFWKMJ-WHFBIAKZSA-N"]
[1053,127.06333,"C6H9NO2","L-Baikiain",null,13.906075537299483,null,null,"KEGG",null,null,"C08268",{"$nulls":3},"498-98-6",null,null,"YCQPUTODZKESPK-YFKPBYRVSA-N"]
[1054,127.06333,"C6H9NO2","Guvacine",null,16.285219257635845,null,null,"KEGG",null,null,"C10149",{"$nulls":3},"498-96-4",null,null,"QTDZOWFRBNTPQR-UHFFFAOYSA-N"]
[1055,127.06333,"C6H9NO2","Isoguvacine",null,17.321204358254075,null,null,"KEGG",null,null,"C13694",{"$nulls":3},"64603-90-3",null,null,"KRVDMABBKYMBHG-UHFFFAOYSA-N"]
[1056,127.06333,"C6H9NO2","N-ethylsuccinimide",null,8.026396596686547,null,null,"Metacyc",{"$nulls":5},"CPD0-903",null,44348,null,"GHAZCVNUKKZTLG-UHFFFAOYSA-N"]
[1057,127.09971,"C7H13NO","N-Cyclohexylformamide",null,6.84835783582502,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","tbr00930+C11519","C11519",null,null,"N-CYCLOHEXYLFORMAMIDE","766-93-8",7261,null,"SWGXDLRCJNEEGZ-UHFFFAOYSA-N"]
[1058,127.11095,"C6H13N3","Galegine",null,13.23853893045097,null,null,"KEGG",null,null,"C08303",{"$nulls":3},"543-83-9",null,null,"UVMLHMAIUVSYOL-UHFFFAOYSA-N"]
[1059,{"v":127.1361,"d":"127.13610"},"C8H17N","Coniine",null,11.164996258546584,null,null,"KEGG_Metacyc","gamma-coniciene and coniine biosynthesis",null,"C06523",null,null,"CPD-9425","458-88-8",3860,3249,"NDNUANOUGZGEPO-QMMMGPOBSA-N"]
[1060,127.90127,"O3Se","Selenite",null,8.873051916608663,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Selenoamino acid metabolism","tbr00450+C05684","C05684",null,"HMDB11119","SELENITE",null,9090,null,"MCAHWIHFGHIESP-UHFFFAOYSA-L"]
[1061,127.90284,"CH2BrCl","bromochloromethane",null,6.831302593533771,null,null,"KEGG_Metacyc",null,null,"C02661",null,null,"CPD-614","74-97-5",17194,null,"JPOXNPPZZKNXOV-UHFFFAOYSA-N"]
[1062,127.91229,"HI","hydrogen iodide",null,6.464794375717489,null,null,"KEGG_Metacyc",null,null,"C05590",null,null,"CPD-12290",{"$nulls":3},"XMBWDFGMSWQBCA-UHFFFAOYSA-N"]
[1063,127.94319,"C2H2O2Cl2","Dichloroacetate",null,7.4708528184147465,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Metabolism of xenobiotics by cytochrome P450","tbr00980+C11149","C11149",null,null,"CPD-9674","79-43-6",4502,null,"JXTHNDFMNIQAHM-UHFFFAOYSA-N"]
[1064,127.97957,"C3H6OCl2","1,3-Dichloro-2-propanol",null,6.721295794513,null,null,"KEGG",null,null,"C14399",{"$nulls":3},"96-23-1",null,null,"DEWLEGDTCGBNGU-UHFFFAOYSA-N"]
[1065,128.00289,"C6H5OCl","4-Chlorophenol",null,6.119639229446745,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","1,4-Dichlorobenzene degradation","tbr00627+C02124","C02124",null,null,"CPD-10870","106-48-9",1807,null,"WXNZTHHGJRFXKQ-UHFFFAOYSA-N"]
[1066,128.00289,"C6H5OCl","2-Chlorophenol",null,6.119632661574871,null,null,"KEGG_Metacyc",null,null,"C14219",null,null,"CPD-10866","95-57-8",34271,null,"ISPYQTSUDJAMAB-UHFFFAOYSA-N"]
[1067,128.00289,"C6H5OCl","3-Chlorophenol",null,6.1196388026064055,null,null,"KEGG_Metacyc",null,null,"C14270",null,null,"CPD-10868","108-43-0",34330,null,"HORNXRXVQWOLPJ-UHFFFAOYSA-N"]
[1068,128.02219,"C4H4N2O3","Barbiturate",null,9.650598998607768,"TBR","Nucleotide Metabolism","KEGG_Metacyc","Pyrimidine metabolism","tbr00240+C00813","C00813",null,null,"BARBITURATE","67-52-7",2993,null,"HNYOPLTXPVRDBG-UHFFFAOYSA-N"]
[1069,128.02219,"C4H4N2O3","Methylparabanic acid",null,9.105365915415767,null,null,"KEGG",null,null,"C11116",{"$nulls":3},"3659-97-0",null,null,"MJJCZWPYKMGQHU-UHFFFAOYSA-N"]
[1070,128.02621,"C9H4O","[FA (9:1/3:0)] 2-nonene-4,6,8-triynal",null,6.253212869354638,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000050",{"$nulls":5},"YZDIZAOHDWYDBH-BQYQJAHWSA-N"]
[1072,128.02736,"C6H5FO2","4-Fluorocatechol",null,6.652939996772961,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG","Fluorobenzoate degradation","tbr00364+C16473","C16473",{"$nulls":3},"367-32-8",null,null,"NFWGQJUHSAGJBE-UHFFFAOYSA-N"]
[1071,128.02736,"C6H5FO2","3-Fluorocatechol",null,6.652938950672972,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Fluorobenzoate degradation","tbr00364+C16472","C16472",null,null,"CPD-10613","363-52-0",null,null,"DXOSJQLIRGXWCF-UHFFFAOYSA-N"]
[1073,128.03343,"C3H4N4O2","2,4-Dihydroxy-6-amino-1,3,5-triazine",null,9.96059700758342,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Atrazine degradation","tbr00791+C08734","C08734",null,null,"CPD-7400","645-93-2",912,null,"YSKUZVBSHIWEFK-UHFFFAOYSA-N"]
[1078,128.04734,"C6H8O3","2-Hydroxy-cis-hex-2,4-dienoate",null,6.7457024174593485,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG","Toluene and xylene degradation","tbr00622+C11354","C11354",{"$nulls":6},"VPGPQVKJUYKKNN-AWYLAFAOSA-N"]
[1074,128.04734,"C6H8O3","(4E)-2-Oxohexenoic acid",null,6.3499316895778275,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","4-nitrotoluene degradation II",null,"C06761","LMFA01060174",null,"CPD-9165",null,1255,35857,"XGNKMQBCAVIQOR-NSCUHMNNSA-N"]
[1075,128.04734,"C6H8O3","Dihydro-4,4-dimethyl-2,3-Furandione",null,6.57556402360451,null,"Metabolism of Cofactors and Vitamins","KEGG_Metacyc","pantothenate and coenzyme A biosynthesis III __ pantothenate biosynthesis II",null,"C01125",null,null,"2-DEHYDROPANTOYL-LACTONE","13031-04-4",4552,null,"HRTOQFBQOFIFEE-UHFFFAOYSA-N"]
[1076,128.04734,"C6H8O3","Dihydrophloroglucinol",null,8.745532816540216,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Benzoate degradation via CoA ligation","tbr00632+C06719","C06719",null,null,"CPD-17",null,4578,null,"JUOPGIRJUCFNBD-UHFFFAOYSA-N"]
[1077,128.04734,"C6H8O3","[FA hydroxy(6:1)] 6-hydroxy-2-hexynoic acid",null,7.008318269650358,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050273",{"$nulls":5},"FMIGBDLVHMCZSR-UHFFFAOYSA-N"]
[1079,128.04734,"C6H8O3","2-hydroxy-3-butynoate",null,7.389584632894748,null,null,"Metacyc",{"$nulls":5},"CPD0-1604"]
[1080,128.04734,"C6H8O3","furaneol (keto form)",null,7.704981143693592,null,null,"Metacyc","furaneol biosynthesis",{"$nulls":4},"CPD-10198",{"$nulls":3},"INAXVXBDKKUCGI-UHFFFAOYSA-M"]
[1081,128.04734,"C6H8O3","furaneol (enol form)",null,7.120383403855181,null,null,"Metacyc","furaneol biosynthesis",{"$nulls":4},"CPD-10211",{"$nulls":3},"IIGLVVZHSDZGOL-UHFFFAOYSA-N"]
[1082,128.04734,"C6H8O3","2,5-bis-hydroxymethylfuran",null,8.10482574501508,null,null,"Metacyc",{"$nulls":5},"CPD-11573"]
[1083,128.05858,"C5H8N2O2","5,6-Dihydrothymine",null,8.784194947120879,"TBR","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism","tbr00240+C00906","C00906",null,"HMDB00079","DIHYDRO-THYMINE","696-04-8",1998,5135,"NBAKTGXDIBVZOO-UHFFFAOYSA-N"]
[1084,128.05858,"C5H8N2O2","gamma-Amino-gamma-cyanobutanoate",null,16.041580526578322,"TBR","Amino Acid Metabolism","KEGG_Lipidmaps","Cyanoamino acid metabolism","tbr00460+C05715","C05715","LMFA01100037",null,null,"14046-56-1",10558,35947,"DXWQLTOXWVWMOH-UHFFFAOYSA-N"]
[1085,128.05858,"C5H8N2O2","[FA amino(4:0)] 2-amino-4-cyano-butanoic acid",null,14.791252769477925,null,"Lipids: Fatty Acyls","KEGG_Lipidmaps","Amino Fatty Acids",null,"C05717","LMFA01100038",{"$nulls":4},35948,"VZSTVUJXUYNIOQ-UHFFFAOYSA-N"]
[1086,{"v":128.0626,"d":"128.06260"},"C10H8","Naphthalene",null,5.725913922402988,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Naphthalene and anthracene degradation__Metabolism of xenobiotics by cytochrome P450","tbr00626+C00829","C00829",null,null,"NAPHTHALENE","91-20-3",7472,null,"UFWIBTONFRDIAS-UHFFFAOYSA-N"]
[1087,{"v":128.0626,"d":"128.06260"},"C10H8","Azulene",null,5.725913922402988,null,null,"KEGG",null,null,"C13392",{"$nulls":3},"275-51-4",31249,null,"CUFNKYGDVFVPHO-UHFFFAOYSA-N"]
[1088,128.08373,"C7H12O2","3-Isopropylbut-3-enoic acid",null,6.098711271417398,"TBR","Biosynthesis of Secondary Metabolites","KEGG_Lipidmaps","Limonene and pinene degradation","tbr00903+C11950","C11950","LMFA01020123",null,null,"65860-53-9",null,null,"WAQITWDITIAIFA-UHFFFAOYSA-N"]
[1089,128.08373,"C7H12O2","Cyclohexane-1-carboxylate",null,6.203036450534151,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Benzoate degradation via CoA ligation","tbr00632+C09822","C09822",null,null,"CPD-575","98-89-5",4012,null,"NZNMSOFKMUBTKW-UHFFFAOYSA-N"]
[1090,128.08373,"C7H12O2","[FA methyl(6:1)] 2-methyl-2Z-hexenoic acid",null,5.781053815808406,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020100",{"$nulls":5},"AKOVMBAFZSPEQU-WAYWQWQTSA-N"]
[1091,128.08373,"C7H12O2","[FA methyl(6:1)] 2-methyl-2E-hexenoic acid",null,5.781053815808406,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020101",{"$nulls":5},"AKOVMBAFZSPEQU-AATRIKPKSA-N"]
[1092,128.08373,"C7H12O2","[FA methyl(6:1)] 5-methyl-5-hexenoic acid",null,5.885210808722377,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020117",{"$nulls":5},"HCLVGAZUVMWYLF-UHFFFAOYSA-N"]
[1093,128.08373,"C7H12O2","[FA (4:2/3:0)] 2-butyl-2-propenoic acid",null,5.643099236227348,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020118",{"$nulls":5},"FEUFEGJTJIHPOF-UHFFFAOYSA-N"]
[1094,128.08373,"C7H12O2","[FA dimethyl(5:1)] 4,4-dimethyl-2E-pentenoic acid",null,6.033050614238352,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020119",{"$nulls":5},"RPVPMVHPERYZNF-SNAWJCMRSA-N"]
[1095,128.08373,"C7H12O2","[FA dimethyl(5:1)] 4,4-dimethyl-2Z-pentenoic acid",null,6.033050614238352,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020120",{"$nulls":5},"RPVPMVHPERYZNF-PLNGDYQASA-N"]
[1096,128.08373,"C7H12O2","[FA dimethyl(5:1)] 2,2-dimethyl-4-pentenoic acid",null,5.7983416732207695,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020121",{"$nulls":5},"BGUAPYRHJPWVEM-UHFFFAOYSA-N"]
[1097,128.08373,"C7H12O2","[FA (3:2/4:0)] 2-isopropyl-2E-butenoic acid",null,5.978008433510897,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020122",{"$nulls":5},"KPEWEFZCRAOPHV-GQCTYLIASA-N"]
[1098,128.08373,"C7H12O2","[FA (7:1)] 2-heptenoic acid",null,5.648048979617519,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030012",null,null,"18999-28-5",36152,null,"YURNCBVQZBJDAJ-AATRIKPKSA-N"]
[1099,128.08373,"C7H12O2","[FA (7:1)] 3-heptenoic acid",null,5.814416460012099,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030013",{"$nulls":5},"BCYXFRMDZWKZSF-SNAWJCMRSA-N"]
[1100,128.08373,"C7H12O2","[FA (7:1)] 4-heptenoic acid",null,5.8151080576238146,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030014",{"$nulls":5},"KFXPOIKSDYRVKS-ONEGZZNKSA-N"]
[1101,128.08373,"C7H12O2","[FA (7:1)] 5-heptenoic acid",null,5.8151576591686815,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030015",{"$nulls":5},"KPSZWAJWFMFMFF-NSCUHMNNSA-N"]
[1102,128.08373,"C7H12O2","[FA (7:1)] 6-heptenoic acid",null,5.674540310375958,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030016",null,null,"1119-60-4",38363,null,"RWNJOXUVHRXHSD-UHFFFAOYSA-N"]
[1103,128.08373,"C7H12O2","[FA (7:1)] 4Z-heptenoic acid",null,5.8151080576238146,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030452",{"$nulls":5},"KFXPOIKSDYRVKS-ARJAWSKDSA-N"]
[1104,128.08373,"C7H12O2","[FA (7:0/2:0)] heptanedial",null,6.208354641890752,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000026",{"$nulls":5},"OOLBRPUFHUSCOS-UHFFFAOYSA-N"]
[1105,128.08373,"C7H12O2","Ethyl 2-methylbut-2-enoate",null,5.819710050354708,null,null,"KEGG",null,null,"C08487",{"$nulls":3},"5837-78-5",null,null,"OAPHLAAOJMTMLY-GQCTYLIASA-N"]
[1106,128.08373,"C7H12O2","Butyl acrylate",null,5.519641284637495,null,null,"KEGG",null,null,"C10921",{"$nulls":3},"141-32-2",3245,null,"CQEYYJKEWSMYFG-UHFFFAOYSA-N"]
[1107,128.08373,"C7H12O2","1-Oxa-2-oxo-3-methylcycloheptane",null,6.50683362284742,null,null,"KEGG",null,null,"C10976",{"$nulls":3},"2549-61-3",663,null,"IYBOGQYZTIIPNI-UHFFFAOYSA-N"]
[1108,128.08373,"C7H12O2","alpha-EMGBL",null,6.28156544211876,null,null,"KEGG",null,null,"C13714",{"$nulls":3},"31004-76-9",null,null,"DRTXQTMTWPIHLI-UHFFFAOYSA-N"]
[1109,128.08373,"C7H12O2","beta-EMGBL",null,6.50811165803509,null,null,"KEGG",null,null,"C13717",{"$nulls":3},"50598-34-0",null,null,"CHDAMWZEYINXCG-UHFFFAOYSA-N"]
[1110,128.08373,"C7H12O2","2,3-heptanedione",null,5.734120367919458,null,null,"Metacyc",{"$nulls":5},"CPD-9080",{"$nulls":3},"FJPGAMCQJNLTJC-UHFFFAOYSA-N"]
[1111,128.09496,"C6H12N2O","L-Lysine 1,6-lactam",null,20.331144741116063,null,"Amino Acid Metabolism","KEGG_Metacyc",null,null,"C02837",null,null,"L-2-AMINO-HEXANO-6-LACTAM",null,6265,null,"BOWUOGIPSRVRSJ-YFKPBYRVSA-N"]
[1112,128.09496,"C6H12N2O","D-2-Amino-hexano-6-lactam",null,20.331144741116063,null,null,"KEGG_Metacyc",null,null,"C05328",null,null,"D-2-AMINO-HEXANO-6-LACTAM",null,4078,null,"BOWUOGIPSRVRSJ-RXMQYKEDSA-N"]
[1113,128.09496,"C6H12N2O","(R)-piperidine-3-carboxamide",null,20.651931894072575,null,null,"Metacyc",{"$nulls":5},"CPD-11639"]
[1114,128.12012,"C8H16O","1-Octanal",null,5.313800759488584,"Trypanocyc",null,"KEGG_Metacyc_Lipidmaps_HMDB","octane oxidation",null,"C01545","LMFA06000028","HMDB01140","CPD-371","124-13-0",659,6033,"NUJGJRNETVAIRJ-UHFFFAOYSA-N"]
[1115,128.12012,"C8H16O","Sulcatol",null,5.884696751230093,null,null,"KEGG_Metacyc",null,null,"C07288",null,null,"CPD-8169","4630-06-02",9323,null,"OHEFFKYYKJVVOX-UHFFFAOYSA-N"]
[1116,128.12012,"C8H16O","1-Octen-3-ol",null,5.447321058735976,null,null,"KEGG",null,null,"C14272",{"$nulls":3},"3391-86-4",34118,null,"VSMOENVRRABVKN-UHFFFAOYSA-N"]
[1117,128.12012,"C8H16O","2-ethyl-cyclohexanol",null,6.08660288502322,null,null,"Metacyc",{"$nulls":5},"CPD-10087",{"$nulls":3},"CFYUBZHJDXXXQE-UHFFFAOYSA-N"]
[1118,{"v":128.1565,"d":"128.15650"},"C9H20","n-nonane",null,4.781610164824831,null,null,"Metacyc",{"$nulls":5},"CPD-9284",null,32892,null,"BKIMMITUMNQMOS-UHFFFAOYSA-N"]
[1119,128.89392,"AsNaO2","sodium arsenite",null,8.283883926444137,null,null,"KEGG_Metacyc",null,null,"C11906",null,null,"CPD0-1496",{"$nulls":3},"PTLRDCMBXHILCL-UHFFFAOYSA-M"]
[1120,129.01744,"C3H3N3O3","Cyanuric acid",null,9.361161471189853,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Atrazine degradation","tbr00791+C06554","C06554",null,null,"CYANURIC-ACID","108-80-5",3983,null,"ZFSLODLOARCGLH-UHFFFAOYSA-N"]
[1121,129.04259,"C5H7NO3","L-1-Pyrroline-3-hydroxy-5-carboxylate",null,9.606200147399246,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism","tbr00330+C04281","C04281",null,"HMDB01369","PYRROLINE-HYDROXY-CARBOXYLATE",null,6151,6196,"WFOFKRKDDKGRIK-DMTCNVIQSA-N"]
[1122,129.04259,"C5H7NO3","5-Oxoproline",7.47,8.842761572003223,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glutathione metabolism","tbr00480+C01879","C01879",null,"HMDB00267","5-OXOPROLINE","98-79-3",2113,3251,"ODHCTXKNWHHXJC-VKHMYHEASA-N"]
[1123,129.04259,"C5H7NO3","1-Pyrroline-4-hydroxy-2-carboxylate",null,8.234727192019768,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism","tbr00330+C04282","C04282",null,"HMDB02234","CPD-1128",null,684,6564,"AOMLMYXPXUTBQH-UHFFFAOYSA-N"]
[1125,129.04259,"C5H7NO3","4-Oxoproline",null,16.248671040912438,"TBR","Amino Acid Metabolism","KEGG_Metacyc","Arginine and proline metabolism","tbr00330+C01877","C01877",null,null,"4-OXOPROLINE",null,1923,null,"HFXAFXVXPMUQCQ-BYPYZUCNSA-N"]
[1124,129.04259,"C5H7NO3","5-Oxo-D-proline",null,8.163170125363148,null,"Amino Acid Metabolism","KEGG_Metacyc_HMDB","D-Glutamine and D-glutamate metabolism","tbr00471+C02237","C02237",null,"HMDB00805","CPD-656","4042-36-8",2112,5769,"ODHCTXKNWHHXJC-GSVOUGTGSA-N"]
[1126,129.04259,"C5H7NO3","N-Acryloylglycine",null,7.867992750191334,null,null,"HMDB",{"$nulls":4},"HMDB01843",{"$nulls":3},6343,"LZCXCXDOGAEFQX-UHFFFAOYSA-N"]
[1127,129.05785,"C9H7N","Isoquinoline",null,8.601678774880835,null,null,"KEGG_Metacyc",null,null,"C06323",null,null,"ISOQUINOLINE","119-65-3",6051,null,"AWJUIBRHMBBTKR-UHFFFAOYSA-N"]
[1128,129.05785,"C9H7N","Quinoline",null,7.972412488520051,null,null,"KEGG_Metacyc",null,null,"C06413",null,null,"QUINOLINE","91-22-5",8727,null,"SMWDFEZZVXVKRB-UHFFFAOYSA-N"]
[1129,129.05785,"C9H7N","3-Methylene-indolenine",null,9.258440338318778,null,null,"HMDB",{"$nulls":4},"HMDB11664",{"$nulls":4},"BCNUXXXHEIUHJB-UHFFFAOYSA-N"]
[1130,129.07898,"C6H11NO2","L-Pipecolate",null,13.344811002721615,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Lysine degradation__Alkaloid biosynthesis II","tbr00310+C00408","C00408",null,"HMDB00716","L-PIPECOLATE","3105-95-1",6284,50,"HXEACLLIILLPRG-YFKPBYRVSA-N"]
[1131,129.07898,"C6H11NO2","N4-Acetylaminobutanal",null,7.924775761201775,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism","tbr00330+C05936","C05936",null,"HMDB04226","CPD-30",null,7386,null,"DDSLGZOYEPKPSJ-UHFFFAOYSA-N"]
[1132,129.07898,"C6H11NO2","Vigabatrin",null,13.766412692174878,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C07500",null,null,"VIGABATRIN","60643-86-9",null,3024,"PJDFLNIOAUIZSL-UHFFFAOYSA-N"]
[1133,129.07898,"C6H11NO2","D-Pipecolicacid",null,13.344811002721615,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB05960","CPD-11619",null,18703,null,"HXEACLLIILLPRG-RXMQYKEDSA-N"]
[1134,129.07898,"C6H11NO2","1-Aminocyclopentanecarboxylate",null,12.712996035899717,null,null,"KEGG",null,null,"C03969",{"$nulls":3},"52-52-8",null,null,"NILQLFBWTXNUOE-UHFFFAOYSA-N"]
[1135,129.07898,"C6H11NO2","(+)-TACP",null,16.387538674852195,null,null,"KEGG",null,null,"C13696",{"$nulls":3},"57376-72-4",null,null,"MLLSSTJTARJLHK-WHFBIAKZSA-N"]
[1136,129.07898,"C6H11NO2","(R)-piperidine-3-carboxylate",null,15.80086028419276,null,null,"Metacyc",{"$nulls":5},"CPD-11627"]
[1137,129.07898,"C6H11NO2","nitrocyclohexane",null,6.971383008573801,null,null,"Metacyc",{"$nulls":5},"CPD-8139",{"$nulls":3},"NJNQUTDUIPVROZ-UHFFFAOYSA-N"]
[1138,129.07898,"C6H11NO2","monomethyl proline",null,14.002509915162351,null,null,"Metacyc","stachydrine degradation",{"$nulls":4},"CPD-904",{"$nulls":3},"CWLQUGTUXBXTLF-UHFFFAOYSA-N"]
[1139,129.09021,"C5H11N3O","4-Guanidinobutanal",null,16.190308753947246,"TBR","Amino Acid Metabolism","KEGG_Metacyc","Arginine and proline metabolism","tbr00330+C02647","C02647",null,null,"CPD-825",null,1832,null,"VCOFTLCIPLEZKE-UHFFFAOYSA-N"]
[1140,129.09021,"C5H11N3O","(S)-piperazine-2-carboxamide",null,40.167064441118406,null,null,"Metacyc",{"$nulls":5},"CPD-11624"]
[1141,129.09021,"C5H11N3O","(R)-piperazine-2-carboxamide",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-11625"]
[1142,129.10145,"C4H11N5","1-1-Dimethylbiguanide",null,48.30630561772036,null,"Xenobiotics Drugs etc","KEGG_HMDB",null,null,"D00944",null,"HMDB01921",{"$nulls":3},6390,"OETHQSJEHLVLGH-UHFFFAOYSA-N"]
[1143,129.10145,"C4H11N5","Metformin",null,20.424340585861078,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07151",{"$nulls":3},"657-24-9",6801,1180,"XZWYZXLIPXDOLR-UHFFFAOYSA-N"]
[1144,129.11536,"C7H15NO","4-Trimethylammoniobutanal",null,17.654206727722027,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Lysine degradation","tbr00310+C01149","C01149",null,"HMDB01345","4-TRIMETHYLAMMONIOBUTANAL",null,1940,6179,"OITBLCDWXSXNCN-UHFFFAOYSA-N"]
[1145,129.11536,"C7H15NO","N-Methylhexanamide",null,6.170537573402297,null,null,"KEGG_Metacyc",null,null,"C02722",null,null,"N-METHYLHEXANAMIDE",null,7316,null,"RSPBQSYWXAROOO-UHFFFAOYSA-N"]
[1146,129.15175,"C8H19N","Octylamine",null,8.657490149364477,null,null,"KEGG",null,null,"C01740",{"$nulls":3},"111-86-4",null,null,"IOQPZZOEVPZRBK-UHFFFAOYSA-N"]
[1147,129.15175,"C8H19N","Tetraethylammonium",null,12.881610694093862,null,null,"KEGG",null,null,"C07512",{"$nulls":3},"66-40-0",9478,null,"CBXCPBUEXACCNR-UHFFFAOYSA-N"]
[1148,129.91438,"C2HCl3","Trichloroethene",null,6.131299468795513,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Tetrachloroethene degradation__Metabolism of xenobiotics by cytochrome P450","tbr00625+C06790","C06790",null,null,"TRICHLOROETHENE","79-01-6",9686,null,"XSTXAVWGXDQKEL-UHFFFAOYSA-N"]
[1149,129.93121,"H3O2PS2","dithiophosphate",null,8.57060544532818,null,null,"Metacyc",{"$nulls":5},"CPD-3735",{"$nulls":3},"NAGJZTKCGNOGPW-UHFFFAOYSA-L"]
[1150,129.93945,"H2O4S2","hydrosulfite",null,19.762508124440142,null,null,"Metacyc",{"$nulls":5},"HYDROSULFITE",null,42160,null,"GRWZHXKQBITJKP-UHFFFAOYSA-L"]
[1151,129.95884,"C2H4O2Cl2","2,2-Dichloro-1,1-ethanediol",null,7.358765977570171,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Metabolism of xenobiotics by cytochrome P450","tbr00980+C14860","C14860",{"$nulls":3},"16086-14-9",null,null,"RUUBIFVWPACNLY-UHFFFAOYSA-N"]
[1152,130.01786,"C4H3FN2O2","5-FU",null,8.760013310520065,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Drug metabolism - other enzymes","tbr00983+C07649","C07649",null,null,"CPD0-1327","51-21-8",2054,570,"GHASVSINZRGABV-UHFFFAOYSA-N"]
[1153,130.02661,"C5H6O4","Mesaconate",6.03,7.819189038828238,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","C5-Branched dibasic acid metabolism","tbr00660+C01732","C01732",null,"HMDB00749","MESACONATE","498-24-8",19700,4130,"HNEGQIOMVPPMNR-NSCUHMNNSA-N"]
[1156,130.02661,"C5H6O4","2,5-Dioxopentanoate",null,7.617085848187909,"TBR","Carbohydrate Metabolism","KEGG_Metacyc","Ascorbate and aldarate metabolism__Arginine and proline metabolism","tbr00053+C00433","C00433",null,null,"CPD-654",null,938,null,"VHKNBDIQDAXGBL-UHFFFAOYSA-N"]
[1158,130.02661,"C5H6O4","4,5-Dioxopentanoate",null,7.03994051118622,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc_HMDB","Porphyrin and chlorophyll metabolism","tbr00860+C02800","C02800",null,"HMDB13233","CPD-473",null,1747,null,"YHUFRVYVNKGICT-UHFFFAOYSA-N"]
[1154,130.02661,"C5H6O4","Itaconate",6.39,7.289053110153768,null,"Carbohydrate Metabolism","KEGG_Metacyc_HMDB","C5-Branched dibasic acid metabolism","tbr00660+C00490","C00490",null,"HMDB02092","ITACONATE","97-65-4",6074,6483,"LVHBHZANLOWSRM-UHFFFAOYSA-N"]
[1155,130.02661,"C5H6O4","(E)-Glutaconate",null,7.280168868071472,null,null,"KEGG_Metacyc_HMDB",null,null,"C02214",null,"HMDB00620","GLUTACONATE","628-48-8",280,5593,"XVOUMQNXTGKGMA-OWOJBTEDSA-N"]
[1157,130.02661,"C5H6O4","citraconate",null,7.205691488630387,null,"Amino Acid Metabolism","KEGG_Metacyc_HMDB","Valine, leucine and isoleucine biosynthesis__C5-Branched dibasic acid metabolism","tbr00290+C02226","C02226",null,"HMDB00634","2-METHYLMALEATE","498-23-7",1207,null,"HNEGQIOMVPPMNR-IHWYPQMZSA-N"]
[1159,130.02661,"C5H6O4","Acetylpyruvate",null,7.333471193785575,null,null,"KEGG_Metacyc","orcinol degradation",null,"C02132",null,null,"CPD-612",null,2424,null,"UNRQTHVKJQUDDF-UHFFFAOYSA-N"]
[1160,130.03784,"C4H6N2O3","3-ureidoacrylate",null,9.133368852823128,null,null,"Metacyc",{"$nulls":5},"CPD0-2331"]
[1161,130.04301,"C6H7FO2","4-Fluorocyclohexadiene-cis,cis-1,2-diol",null,8.472937754422901,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Fluorobenzoate degradation","tbr00364+C16483","C16483",{"$nulls":6},"KJQRLBXFCIICPR-NTSWFWBYSA-N"]
[1162,130.04301,"C6H7FO2","1-Fluorocyclohexadiene-cis,cis-1,2-diol",null,7.612374398871939,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Fluorobenzoate degradation","tbr00364+C16484","C16484",{"$nulls":6},"AERDYPVCYXMHIV-NTSWFWBYSA-N"]
[1163,{"v":130.063,"d":"130.06300"},"C6H10O3","(S)-3-Methyl-2-oxopentanoic acid",null,6.059948135370526,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Valine, leucine and isoleucine degradation__Valine, leucine and isoleucine biosynthesis","tbr00280+C00671","C00671","LMFA01020275","HMDB00491","2-KETO-3-METHYL-VALERATE","1460-34-0",401,5478,"JVQYSWDUAOAHFM-BYPYZUCNSA-N"]
[1168,{"v":130.063,"d":"130.06300"},"C6H10O3","4-Methyl-2-oxopentanoate",null,6.20405985138185,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Valine, leucine and isoleucine degradation__Valine, leucine and isoleucine biosynthesis","tbr00280+C00233","C00233",null,"HMDB00695","2K-4CH3-PENTANOATE","816-66-0",1891,5663,"BKAJNAXTPSGJCU-UHFFFAOYSA-N"]
[1166,{"v":130.063,"d":"130.06300"},"C6H10O3","3-Oxo-4-methylpentanoic acid",null,6.311679818699467,"TBR","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps","Valine, leucine and isoleucine degradation","tbr00280+C03467","C03467","LMFA01020276",null,"CPD-7030",null,null,34691,"ZXLSKTZECNUVIS-UHFFFAOYSA-N"]
[1171,{"v":130.063,"d":"130.06300"},"C6H10O3","Adipate semialdehyde",null,6.598338151182954,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Caprolactam degradation","tbr00930+C06102","C06102",null,"HMDB12882","6-OXO-HEXANOATE",null,2490,null,"PNPPVRALIYXJBW-UHFFFAOYSA-N"]
[1164,{"v":130.063,"d":"130.06300"},"C6H10O3","[FA oxo(6:0)] 2-oxo-hexanoic acid",null,5.9790528097344975,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Fatty Acids and Conjugates",null,"C00902","LMFA01060007","HMDB01864","2-OXOHEXANOATE",null,1256,4144,"XNIHZNNZJHYHLC-UHFFFAOYSA-N"]
[1165,{"v":130.063,"d":"130.06300"},"C6H10O3","[FA oxo(6:0)] 3-oxo-hexanoic acid",null,6.226914087824147,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Fatty Acids and Conjugates",null,"C02122","LMFA01060008","HMDB10717","CPD-7706",null,1640,null,"BDCLDNALSPBWPQ-UHFFFAOYSA-N"]
[1167,{"v":130.063,"d":"130.06300"},"C6H10O3","[FA oxo(6:0)] 5-oxo-hexanoic acid",null,6.741372124561801,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Fatty Acids and Conjugates",null,"C02129","LMFA01060010",null,"5-OXOHEXANOATE","3128-06-01",2114,null,"MGTZCLMLSSAXLD-UHFFFAOYSA-N"]
[1169,{"v":130.063,"d":"130.06300"},"C6H10O3","[FA oxo,methyl(5:0)] 2oxo-3R-methyl-pentanoic acid",null,6.059948135370526,null,"Lipids: Fatty Acyls","KEGG_Lipidmaps","Fatty Acids and Conjugates",null,"C06008","LMFA01020280",{"$nulls":3},316,null,"JVQYSWDUAOAHFM-SCSAIBSYSA-N"]
[1170,{"v":130.063,"d":"130.06300"},"C6H10O3","(R)-Pantolactone",null,7.730534321457197,null,"Metabolism of Cofactors and Vitamins","KEGG_Metacyc","pantothenate and coenzyme A biosynthesis III __ pantothenate biosynthesis II",null,"C01012",null,null,"PANTOYL-LACTONE","599-04-2",351,null,"SERHXTVXHNVDKA-BYPYZUCNSA-N"]
[1172,{"v":130.063,"d":"130.06300"},"C6H10O3","6-Hydroxyhexan-6-olide",null,7.467804249782966,null,null,"KEGG_Metacyc",null,null,"C03241",null,null,"6-HYDROXYHEXAN-6-OLIDE",null,2190,null,"FXIBGWAZMBWMLW-UHFFFAOYSA-N"]
[1173,{"v":130.063,"d":"130.06300"},"C6H10O3","Ethyl 3-oxobutanoate",null,6.4383127175367605,null,null,"KEGG_Metacyc",null,null,"C03500",null,null,"ETHYL-ACETOACETATE","141-97-9",null,null,"XYIBRDXRRQCHLP-UHFFFAOYSA-N"]
[1174,{"v":130.063,"d":"130.06300"},"C6H10O3","[FA oxo(6:0)] 4-oxo-hexanoic acid",null,5,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060009",{"$nulls":5},"CLJBDOUIEHLLEN-UHFFFAOYSA-N"]
[1175,{"v":130.063,"d":"130.06300"},"C6H10O3","1-Oxa-2-oxo-3-hydroxycycloheptane",null,7.740638394083664,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Caprolactam degradation","tbr00930+C12314","C12314",{"$nulls":3},"80816-54-2",31046,null,"HUFRMAUWIZDZIJ-UHFFFAOYSA-N"]
[1176,{"v":130.063,"d":"130.06300"},"C6H10O3","2-Hydroxyethyl methacrylate",null,6.559769144342363,null,null,"KEGG",null,null,"C14530",{"$nulls":3},"868-77-9",34288,null,"WOBHKFSMXKNTIM-UHFFFAOYSA-N"]
[1177,{"v":130.063,"d":"130.06300"},"C6H10O3","propionic anhydride",null,6.212079803990006,null,null,"Metacyc",{"$nulls":5},"PROPIONIC-ANHYDRIDE",{"$nulls":3},"WYVAMUWZEOHJOQ-UHFFFAOYSA-N"]
[1178,{"v":130.063,"d":"130.06300"},"C6H10O3","2-Methyl-3-ketovalericacid",null,6.311642570334403,null,null,"HMDB",{"$nulls":4},"HMDB00408",{"$nulls":3},5397,"QTLYPQZWYOHATR-UHFFFAOYSA-N"]
[1179,{"v":130.063,"d":"130.06300"},"C6H10O3","Mevalonolactone",null,8.399738078628069,null,null,"HMDB",{"$nulls":4},"HMDB06024",{"$nulls":4},"JYVXNLLUYHCIIH-LURJTMIESA-N"]
[1180,130.07423,"C5H10N2O2","Casein K",null,9.868205561357618,null,null,"KEGG",null,null,"C01483",{"$nulls":6},"FJMAXCRRCJSCIE-UHFFFAOYSA-N"]
[1181,130.07423,"C5H10N2O2","Cucurbitine",null,51.21357247231338,null,null,"KEGG",null,null,"C10140",{"$nulls":3},"6807-92-7",null,null,"DWAKXSZUASEUHH-RXMQYKEDSA-N"]
[1182,130.07423,"C5H10N2O2","(R)-piperazine-2-carboxylate",null,35.962356804677555,null,null,"Metacyc",{"$nulls":5},"CPD-11622"]
[1183,130.07423,"C5H10N2O2","(S)-piperazine-2-carboxylate",null,35.962356804677555,null,null,"Metacyc",{"$nulls":5},"CPD-11623"]
[1184,130.09938,"C7H14O2","[FA (7:0)] heptanoic acid",null,5.540692160271034,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01010007",{"$nulls":5},"MNWFXJYAOYHMED-UHFFFAOYSA-N"]
[1185,130.09938,"C7H14O2","[FA methyl(6:0)] 2-methyl-hexanoic acid",null,5.603262443035346,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020080",{"$nulls":5},"CVKMFSAVYPAZTQ-UHFFFAOYSA-N"]
[1186,130.09938,"C7H14O2","[FA methyl(6:0)] 3-methyl-hexanoic acid",null,5.715825623621144,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020081",{"$nulls":5},"NZQMQVJXSRMTCJ-UHFFFAOYSA-N"]
[1187,130.09938,"C7H14O2","[FA methyl(6:0)] 4-methyl-hexanoic acid",null,5.715858844792315,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020082",{"$nulls":5},"DIVCBWJKVSFZKJ-UHFFFAOYSA-N"]
[1188,130.09938,"C7H14O2","[FA methyl(6:0)] 5-methyl-hexanoic acid",null,5.715860070521327,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020083",{"$nulls":5},"MHPUGCYGQWGLJL-UHFFFAOYSA-N"]
[1189,130.09938,"C7H14O2","[FA ethyl(5:0)] 2-ethyl-pentanoic acid",null,5.603226959186291,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020084",{"$nulls":5},"BAZMYXGARXYAEQ-UHFFFAOYSA-N"]
[1190,130.09938,"C7H14O2","[FA dimethyl(5:0)] 2,2-dimethyl-pentanoic acid",null,5.659330115687842,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020085",{"$nulls":5},"ZRYCZAWRXHAAPZ-UHFFFAOYSA-N"]
[1191,130.09938,"C7H14O2","[FA dimethyl(5:0)] 3,3-dimethyl-pentanoic acid",null,5.905704838080482,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020086",{"$nulls":5},"UPURPFNAFBQPON-UHFFFAOYSA-N"]
[1192,130.09938,"C7H14O2","[FA dimethyl(5:0)] 4,4-dimethyl-pentanoic acid",null,5.905779107858275,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020144",{"$nulls":5},"HMMSZUQCCUWXRA-UHFFFAOYSA-N"]
[1193,130.09938,"C7H14O2","[FA dimethyl(5:0)] 3,4-dimethyl-pentanoic acid",null,5.910903849166589,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020145",{"$nulls":5},"GETAKGOKCSRVLZ-UHFFFAOYSA-N"]
[1194,130.09938,"C7H14O2","[FA ethyl,methyl(4:0)] 2-ethyl-2-methyl-butanoic acid",null,5.659290964935776,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020146",{"$nulls":5},"LHJPKLWGGMAUAN-UHFFFAOYSA-N"]
[1195,130.09938,"C7H14O2","Ethyl isovalerate",null,5.87055459634797,null,null,"KEGG",null,null,"C12290",{"$nulls":3},"108-64-5",null,null,"PPXUHEORWJQRHJ-UHFFFAOYSA-N"]
[1196,130.09938,"C7H14O2","Isoamyl  acetate",null,5.963878876480942,null,null,"KEGG",null,null,"C12296",{"$nulls":3},"123-92-2",31725,null,"MLFHJEHSLIIPHL-UHFFFAOYSA-N"]
[1197,130.09938,"C7H14O2","heptanoate",null,5.540272485245845,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB00666","CPD-7619",null,32362,null,"MNWFXJYAOYHMED-UHFFFAOYSA-M"]
[1198,130.11061,"C6H14N2O","N-Acetylputrescine",null,17.880769032860307,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism","tbr00330+C02714","C02714",null,"HMDB02064","CPD-569","18233-70-0",7222,3252,"KLZGKIDSEJWEDW-UHFFFAOYSA-N"]
[1199,130.11061,"C6H14N2O","&epsilon;-aminocaproamide",null,15.39942626606398,null,null,"Metacyc",{"$nulls":5},"CPD-7790"]
[1200,130.12185,"C5H14N4","Agmatine",33.72,47.44777201745791,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism","tbr00330+C00179","C00179",null,"HMDB01432","AGMATHINE","306-60-5",2514,3523,"QYPPJABKJHAVHS-UHFFFAOYSA-N"]
[1201,130.13577,"C8H18O","1-Octanol",null,5.324405910346144,null,null,"KEGG_Metacyc_HMDB","octane oxidation",null,"C00756",null,"HMDB01183","OCTANOL","111-87-5",660,6063,"KBPLFHHGFOOTCA-UHFFFAOYSA-N"]
[1202,130.13577,"C8H18O","2-Ethylhexan-1-ol",null,5.443412582875027,null,null,"KEGG_Metacyc",null,null,"C02498",null,null,"2-ETHYLHEXAN-1-OL","104-76-7",1093,null,"YIWUKEYIRIRTPP-UHFFFAOYSA-N"]
[1203,{"v":130.147,"d":"130.14700"},"C7H18N2","1,7-diaminoheptane",null,31.687895788129417,null,null,"Metacyc",{"$nulls":5},"17-DIAMINOHEPTANE",{"$nulls":3},"PWSKHLMYTZNYKO-UHFFFAOYSA-N"]
[1204,131.02186,"C4H5NO4","Iminoaspartate",null,7.814662086587582,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc_HMDB","Nicotinate and nicotinamide metabolism","tbr00760+C05840","C05840",null,"HMDB01131","IMINOASPARTATE",null,5878,6025,"NMUOATVLLQEYHI-UHFFFAOYSA-N"]
[1205,131.02186,"C4H5NO4","2-Oxosuccinamate",null,8.693806176166934,"TBR","Amino Acid Metabolism","KEGG_Metacyc","Alanine and aspartate metabolism__Tetracycline biosynthesis","tbr00250+C02362","C02362",null,null,"2-OXOSUCCINAMATE",null,1261,null,"ONGPAWNLFDCRJE-UHFFFAOYSA-N"]
[1206,131.02186,"C4H5NO4","S-2,3-dicarboxyaziridine",null,12.420314979954174,null,null,"Metacyc",{"$nulls":5},"CPD0-1616"]
[1207,131.04048,"C5H9NOS","4-methylthiobutanonitrile oxide",null,6.141438973379926,null,null,"Metacyc",{"$nulls":5},"CPD-12389"]
[1208,131.05824,"C5H9NO3","L-Glutamate 5-semialdehyde",null,14.743432162342412,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism","tbr00330+C01165","C01165",null,"HMDB02104","L-GLUTAMATE_GAMMA-SEMIALDEHYDE",null,6225,6488,"KABXUUFDPUOJMW-BYPYZUCNSA-N"]
[1209,131.05824,"C5H9NO3","5-Aminolevulinate",null,17.075319450470985,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Porphyrin and chlorophyll metabolism","tbr00260+C00430","C00430",null,"HMDB01149","5-AMINO-LEVULINATE","106-60-5",2034,6037,"ZGXJTSGNIOSYLO-UHFFFAOYSA-N"]
[1215,131.05824,"C5H9NO3","(S)-4-Amino-5-oxopentanoate",null,17.054613874713873,"Trypanocyc_TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Porphyrin and chlorophyll metabolism","tbr00860+C03741","C03741",null,null,"GLUTAMATE-1-SEMIALDEHYDE",null,404,null,"MPUUQNGXJSEWTF-BYPYZUCNSA-N"]
[1210,131.05824,"C5H9NO3","trans-4-Hydroxy-L-proline",17.31,18.598648343010662,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism","tbr00330+C01157","C01157",null,"HMDB00725","4-HYDROXY-L-PROLINE","51-35-4",10714,257,"PMMYEEVYMWASQN-DMTCNVIQSA-N"]
[1211,131.05824,"C5H9NO3","cis-4-Hydroxy-D-proline",null,18.598648343010662,"TBR","Amino Acid Metabolism","KEGG_Metacyc","Arginine and proline metabolism","tbr00330+C03440","C03440",null,null,"CIS-4-HYDROXY-D-PROLINE","2584-71-6",10479,null,"PMMYEEVYMWASQN-QWWZWVQMSA-N"]
[1212,131.05824,"C5H9NO3","N-Acetyl-beta-alanine",null,8.41362209998946,"TBR","Amino Acid Metabolism","KEGG_Metacyc","beta-Alanine metabolism","tbr00410+C01073","C01073",null,null,"CPD-580","3025-95-4",7186,null,"LJLLAWRMBZNPMO-UHFFFAOYSA-N"]
[1213,131.05824,"C5H9NO3","5-Amino-2-oxopentanoic acid",null,13.930803692188128,"TBR","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Arginine and proline metabolism__D-Arginine and D-ornithine metabolism","tbr00330+C01110","C01110","LMFA01060169","HMDB06272","5-AMINO-2-OXOPENTANOATE",null,2026,35853,"BWHGMFYTDQEALD-UHFFFAOYSA-N"]
[1214,131.05824,"C5H9NO3","2-Amino-4-oxopentanoic acid",null,14.854762119594168,null,"Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps","D-Arginine and D-ornithine metabolism","tbr00472+C03341","C03341","LMFA01060171",null,"2-AMINO-4-OXO-PENTOATE",null,1008,35854,"QUCHWTCTBHQQDU-SCSAIBSYSA-N"]
[1216,131.05824,"C5H9NO3","trans-L-3-Hydroxyproline",null,18.59864746748445,null,null,"KEGG_Metacyc",null,null,"C05147",null,null,"CPD-664",null,10730,null,"BJBUEDPLEOHJGE-IMJSIDKUSA-N"]
[1217,131.05824,"C5H9NO3","cis-4-Hydroxy-L-proline",null,18.598648343010662,null,"Amino Acid Metabolism","KEGG_Metacyc_HMDB","ArginineandProlineMetabolism",null,"C03441",null,"HMDB06055","L-4-HYDROXY-PROLINE","618-27-9",10480,null,"PMMYEEVYMWASQN-IMJSIDKUSA-N"]
[1218,131.05824,"C5H9NO3","trans-4-Hydroxy-D-proline",null,18.598648343010662,null,null,"KEGG",null,null,"C03651",{"$nulls":6},"PMMYEEVYMWASQN-IUYQGCFVSA-N"]
[1219,131.05824,"C5H9NO3","3-hydroxy-L-proline",null,18.59864746748445,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB02113","3-HYDROXY-L-PROLINE",{"$nulls":3},"BJBUEDPLEOHJGE-UHFFFAOYSA-N"]
[1220,131.05824,"C5H9NO3","N-Acetyl-L-alanine",null,8.340835047377517,null,null,"HMDB",{"$nulls":4},"HMDB00766",null,"1188-37-0",7150,5733,"KTHDTJVBEPMMGL-VKHMYHEASA-N"]
[1221,131.05824,"C5H9NO3","Propionylglycine",null,7.908250799361171,null,null,"HMDB",{"$nulls":4},"HMDB00783",{"$nulls":3},5749,"WOMAZEJKVZLLFE-UHFFFAOYSA-N"]
[1222,131.06948,"C4H9N3O2","Creatine",null,16.371966911442886,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Arginine and proline metabolism","tbr00260+C00300","C00300",null,"HMDB00064","CREATINE","57-00-1",3909,7,"CVSVTCORWBXHQV-UHFFFAOYSA-N"]
[1223,131.06948,"C4H9N3O2","3-Guanidinopropanoate",null,16.46075984247854,null,null,"KEGG_Metacyc_HMDB",null,null,"C03065",null,"HMDB13222","CPD-594",null,1507,null,"KMXXSJLYVJEBHI-UHFFFAOYSA-N"]
[1224,{"v":131.0735,"d":"131.07350"},"C9H9N","Skatole",null,5.9438923613966415,null,null,"KEGG_Metacyc_HMDB",null,null,"C08313",null,"HMDB00466","SKATOLE","83-34-1",9171,5453,"ZFRKQXVRDFCRJG-UHFFFAOYSA-N"]
[1225,{"v":131.0735,"d":"131.07350"},"C9H9N","Tolylacetonitrile",null,5.998358576700304,null,null,"KEGG",null,null,"C02596",{"$nulls":3},"22364-68-7",9628,null,"WMGVPDQNPUQRND-UHFFFAOYSA-N"]
[1226,{"v":131.0735,"d":"131.07350"},"C9H9N","6-methyl indole",null,5.943892361396626,null,null,"Metacyc",{"$nulls":5},"6-METHYL-INDOLE",{"$nulls":3},"ONYNOPPOVKYGRS-UHFFFAOYSA-N"]
[1227,131.09463,"C6H13NO2","L-Leucine",13.88,11.296649981548132,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Valine, leucine and isoleucine degradation__Valine, leucine and isoleucine biosynthesis","tbr00280+C00123","C00123",null,"HMDB00687","LEU","61-90-5",6260,24,"ROHFNLRQFUQHCH-YFKPBYRVSA-N"]
[1228,131.09463,"C6H13NO2","L-Isoleucine",14.66,11.140458164182878,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Valine, leucine and isoleucine degradation__Valine, leucine and isoleucine biosynthesis__Alkaloid biosynthesis II","tbr00280+C00407","C00407",null,"HMDB00172","ILE","73-32-5",6255,23,"AGPKZVBTJJNPAG-WHFBIAKZSA-N"]
[1229,131.09463,"C6H13NO2","6-Aminohexanoate",null,13.121953340773752,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Caprolactam degradation","tbr00930+C02378","C02378","LMFA01100035","HMDB01901","CPD-884","60-32-2",2171,null,"SLXKOJJOQWFEFD-UHFFFAOYSA-N"]
[1231,131.09463,"C6H13NO2","(3R)-beta-Leucine",null,13.590312693765185,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Valine, leucine and isoleucine degradation","tbr00280+C02486","C02486",null,"HMDB03640","CPD-2041",null,205,null,"GLUJNGJDHCTUJY-RXMQYKEDSA-N"]
[1230,131.09463,"C6H13NO2","L-Norleucine",null,10.55175295651725,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Amino fatty acids",null,"C01933","LMFA01100042","HMDB01645","L-2-AMINOHEXANOATE","327-57-1",6276,6334,"LRQKBLKVPFOOQJ-YFKPBYRVSA-N"]
[1232,131.09463,"C6H13NO2","D-Leucine",null,11.296649981548132,null,null,"KEGG_Metacyc",null,null,"C01570",null,null,"CPD-12150","328-38-1",4202,null,"ROHFNLRQFUQHCH-RXMQYKEDSA-N"]
[1233,131.09463,"C6H13NO2","D-Isoleucine",null,11.140458164182878,null,null,"KEGG_Metacyc",null,null,"C06418",null,null,"CPD-12149","443-79-8",4201,null,"AGPKZVBTJJNPAG-CRCLSJGQSA-N"]
[1234,131.09463,"C6H13NO2","beta-Alaninebetaine",null,16.653624060246152,null,null,"KEGG_Metacyc",null,null,"C08263",null,null,"CPD-6181","6458-06-06",10344,null,"ACZVSMNFVFBOTM-UHFFFAOYSA-N"]
[1235,131.09463,"C6H13NO2","N-methylvaline",null,11.429959416049279,null,null,"Metacyc",{"$nulls":5},"CPD0-1059",{"$nulls":3},"AKCRVYNORCOYQT-UHFFFAOYSA-N"]
[1236,131.09463,"C6H13NO2","1-nitrohexane",null,6.055475306898666,null,null,"Metacyc",{"$nulls":5},"CPD-8146",{"$nulls":3},"FEYJIFXFOHFGCC-UHFFFAOYSA-N"]
[1237,131.09463,"C6H13NO2","L-Alloisoleucine",null,11.140458164182878,null,null,"HMDB",{"$nulls":4},"HMDB00557",{"$nulls":4},"AGPKZVBTJJNPAG-UHNVWZDZSA-N"]
[1238,131.10586,"C5H13N3O","N-Carbamoylputrescine",null,19.465177579135563,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc","Arginine and proline metabolism","tbr00330+C00436","C00436",null,null,"CPD-597","6851-51-0",7258,null,"YANFYYGANIYHGI-UHFFFAOYSA-N"]
[1239,131.14225,"C6H17N3","Bis(3-aminopropyl)amine",null,182.44120817826348,null,null,"KEGG_Metacyc_HMDB",null,null,"C03375",null,"HMDB11634","NORSPERMIDINE","56-18-8",3117,null,"OTBHHUPVCYLGQO-UHFFFAOYSA-N"]
[1240,131.93003,"C2H3Cl3","1,1,1-trichloroethane",null,6.189733768277405,null,null,"Metacyc",{"$nulls":5},"111-TRICHLOROETHANE",null,36015,null,"UOCLXMDMGBRAIB-UHFFFAOYSA-N"]
[1241,131.93003,"C2H3Cl3","1,1,2-trichloroethane",null,6.003771072850888,null,null,"Metacyc",{"$nulls":5},"112-TRICHLOROETHANE",null,36018,null,"UBOXGVDOUJQMTN-UHFFFAOYSA-N"]
[1242,132.00587,"C4H4O5","Oxaloacetate",null,8.01481257239436,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Citrate cycle (TCA cycle)__Glutamate metabolism__Alanine and aspartate metabolism__Benzoate degradation via hydroxylation__Pyruvate metabolism__Glyoxylate and dicarboxylate metabolism__Carbon fixation__Reductive carboxylate cycle (CO2 fixation)","tbr00020+C00036","C00036",null,"HMDB00223","OXALACETIC_ACID","328-42-7",7812,123,"KHPXUQMNIQBQEV-UHFFFAOYSA-N"]
[1243,132.00587,"C4H4O5","[FA hydroxy(4:1/2:0)] 2-hydroxy-2-butenedioic acid",null,7.6976745347466125,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps","Pyruvate metabolism","tbr00620+C03981","C03981","LMFA01170061",null,"ENOL-OXALOACETATE","7619-04-07",1158,36006,"UWYVPFMHMJIBHE-UPHRSURJSA-N"]
[1244,132.00587,"C4H4O5","trans-2,3-Epoxysuccinate",null,8.920215526441353,"TBR","Carbohydrate Metabolism","KEGG_Metacyc","Glyoxylate and dicarboxylate metabolism","tbr00630+C03548","C03548",null,null,"CPD-562",null,10707,null,"DCEMCPAKSGRHCN-JCYAYHJZSA-N"]
[1245,132.01711,"C3H4N2O4","Oxalureate",null,10.930087193918073,"TBR","Nucleotide Metabolism","KEGG_Metacyc","Purine metabolism","tbr00230+C00802","C00802",null,null,"CPD-389","585-05-7",7816,null,"UWBHMRBRLOJJAA-UHFFFAOYSA-N"]
[1246,{"v":132.0245,"d":"132.02450"},"C5H8O2S","THTC",null,6.8905250418136585,null,null,"KEGG",null,null,"C11074",{"$nulls":6},"MZOYMQRKTJRHGJ-UHFFFAOYSA-N"]
[1247,132.03351,"C4H5FN2O2","5,6-Dihydro-5-fluorouracil",null,9.275285128063544,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - other enzymes","tbr00983+C16630","C16630",{"$nulls":3},"696-06-0",null,null,"RAIRJKWTBBDDAR-UHFFFAOYSA-N"]
[1248,132.04226,"C5H8O4","2-Acetolactate",null,7.8854653555109575,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Butanoate metabolism__Pantothenate and CoA biosynthesis","tbr00650+C00900","C00900",null,"HMDB06833","2-ACETO-LACTATE",null,983,null,"NMDWGEGFJUBKLB-UHFFFAOYSA-N"]
[1249,132.04226,"C5H8O4","(S)-2-Acetolactate",null,7.8854653555109575,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Valine, leucine and isoleucine biosynthesis__C5-Branched dibasic acid metabolism","tbr00290+C06010","C06010",null,"HMDB06855","2-ACETO-LACTATE",null,374,null,"NMDWGEGFJUBKLB-YFKPBYRVSA-N"]
[1250,132.04226,"C5H8O4","[FA hydroxy,methyl,oxo(4:0)] 3-hydroxy-3-methyl-2-oxo-butanoic acid",null,7.5522538631962846,"TBR","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps","Valine, leucine and isoleucine biosynthesis","tbr00290+C04181","C04181","LMFA01020277",null,"CPD-231",null,1522,null,"DNOPJXBPONYBLB-UHFFFAOYSA-N"]
[1251,132.04226,"C5H8O4","Glutarate",null,7.07415884558589,"TBR","Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Fatty acid metabolism__Lysine degradation","tbr00071+C00489","C00489","LMFA01170046","HMDB00661","GLUTARATE","110-94-1",5434,3254,"JFCQEDHGNNZCLN-UHFFFAOYSA-N"]
[1252,132.04226,"C5H8O4","4-Hydroxy-2-oxopentanoate",null,7.610173512054988,"TBR","Amino Acid Metabolism","KEGG_Metacyc","Phenylalanine metabolism__Benzoate degradation via hydroxylation__Biphenyl degradation__Toluene and xylene degradation__1,4-Dichlorobenzene degradation__Fluorene degradation__Carbazole degradation__Ethylbenzene degradation__Styrene degradation","tbr00360+C03589","C03589",null,null,"4-HYDROXY-2-KETOVALERATE","3318-73-8",1840,null,"HFKQINMYQUXOCH-UHFFFAOYSA-N"]
[1254,132.04226,"C5H8O4","2-(Hydroxymethyl)-4-oxobutanoate",null,8.401921069363322,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Vitamin B6 metabolism","tbr00750+C04106","C04106",null,null,"2-HYDROXYMETHYL-4-OXOBUTANOATE",null,973,null,"QZXWGGGNYORFOK-UHFFFAOYSA-N"]
[1253,132.04226,"C5H8O4","(S)-4,5-dihydroxypentan-2,3-dione",null,8.186873502340951,null,null,"KEGG_Metacyc",null,null,"C11838",null,null,"DIHYDROXYPENTANEDIONE",null,29484,null,"UYTRITJAZOPLCZ-BYPYZUCNSA-N"]
[1255,132.04226,"C5H8O4","Deoxyribonolactone",null,9.452129619384444,null,null,"KEGG_Metacyc_HMDB",null,null,"C02674",null,"HMDB01900","DEOXYRIBONOLACTONE",null,4430,null,"YIXDEYPPAGPYDP-IUYQGCFVSA-N"]
[1256,132.04226,"C5H8O4","(2R,4S)-2-methyl-2,4-dihydroxydihydrofuran-3-one",null,8.760039344125813,null,null,"Metacyc",{"$nulls":5},"CPD-10773"]
[1257,132.04226,"C5H8O4","(2S,4S)-2-methyl-2,4-dihydroxydihydrofuran-3-one",null,8.760039344125813,null,null,"Metacyc",{"$nulls":5},"CPD-10775"]
[1258,132.04226,"C5H8O4","methylsuccinate",null,7.177503838362868,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB01844","CPD-2461",{"$nulls":3},"WXUAQHNMJWJLTG-UHFFFAOYSA-L"]
[1259,132.04226,"C5H8O4","mono-methyl hydrogen succinate",null,7.264577502530015,null,null,"Metacyc",{"$nulls":5},"CPD-3572","3878-55-5",null,null,"JDRMYOQETPMYQX-UHFFFAOYSA-N"]
[1260,132.04226,"C5H8O4","5-hydroxy-2-oxopentanoate",null,7.496659205398636,null,null,"Metacyc","hypoglycin biosynthesis",{"$nulls":4},"CPD-9727",{"$nulls":3},"MMTYWJNSFWVPPS-UHFFFAOYSA-M"]
[1261,132.04226,"C5H8O4","Monoethylmalonicacid",null,6.911005678372412,null,null,"HMDB",{"$nulls":4},"HMDB00576",{"$nulls":3},5558,"HGINADPHJQTSKN-UHFFFAOYSA-N"]
[1262,132.04226,"C5H8O4","Ethylmalonicacid",null,7.303374795318363,null,null,"HMDB",{"$nulls":4},"HMDB00622",null,"601-75-2",null,4180,"UKFXDFUAPNAMPJ-UHFFFAOYSA-N"]
[1263,132.04226,"C5H8O4","Dimethylmalonicacid",null,7.4197761424231805,null,null,"HMDB",{"$nulls":4},"HMDB02001",{"$nulls":3},6425,"OREAFAJWWJHCOT-UHFFFAOYSA-N"]
[1264,{"v":132.0436,"d":"132.04360"},"C6H4N4","Pteridine",null,8.37302137847556,null,null,"KEGG_Metacyc",null,null,"C07581",null,null,"PTERIDINE-RING","91-18-9",8626,null,"CPNGPNLZQNNVQM-UHFFFAOYSA-N"]
[1265,132.05349,"C4H8N2O3","L-Asparagine",19.47,19.003304208555388,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Alanine and aspartate metabolism__Tetracycline biosynthesis__Cyanoamino acid metabolism__Nitrogen metabolism","tbr00250+C00152","C00152",null,"HMDB00168","ASN","70-47-3",6191,14,"DCXYFEDJOCDNAF-REOHCLBHSA-N"]
[1267,132.05349,"C4H8N2O3","N-Carbamoylsarcosine",null,13.297355054930092,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism","tbr00330+C01043","C01043",null,"HMDB12265","CARBAMOYL-SARCOSINE",null,7259,null,"SREKYKXYSQMOIB-UHFFFAOYSA-N"]
[1268,132.05349,"C4H8N2O3","3-Ureidopropionate",null,8.928287476716317,"TBR","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism__beta-Alanine metabolism__Pantothenate and CoA biosynthesis","tbr00240+C02642","C02642",null,"HMDB00026","3-UREIDO-PROPIONATE","462-88-4",1671,294,"JSJWCHRYRHKBBW-UHFFFAOYSA-N"]
[1266,132.05349,"C4H8N2O3","Glycylglycine",21.77,22.92696553791182,null,"Peptide(di-)","KEGG_Metacyc_Peptides_HMDB","Polar peptide",null,"C02037",null,"HMDB11733","GLYCYLGLYCINE","556-50-3",5504,null,"YMAWOPBAYDPSLA-UHFFFAOYSA-N"]
[1269,132.05349,"C4H8N2O3","D-Asparagine",null,19.003304208555388,null,null,"KEGG_Metacyc",null,null,"C01905",null,null,"CPD-3633","2058-58-4",4107,null,"DCXYFEDJOCDNAF-UWTATZPHSA-N"]
[1270,132.05349,"C4H8N2O3","2-ureido-propionate",null,8.862979671111201,null,null,"Metacyc",{"$nulls":5},"2-UREIDO-PROPIONATE",{"$nulls":3},"LUSWEUMSEVLFEQ-UHFFFAOYSA-M"]
[1271,132.05752,"C9H8O","Cinnamaldehyde",null,5.977862248713225,"TBR","Biosynthesis of Secondary Metabolites","KEGG_Metacyc_HMDB","Phenylpropanoid biosynthesis","tbr00940+C00903","C00903",null,"HMDB03441","CINNAMALDEHYDE","104-55-2",3709,6931,"KJPRLNWUNMBNBZ-QPJJXVBHSA-N"]
[1272,132.05752,"C9H8O","Indanone",null,6.336596541219607,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Fluorene degradation","tbr00628+C01504","C01504",null,null,"1-INDANONE","83-33-0",5892,null,"QNXSIUBBGPHDDE-UHFFFAOYSA-N"]
[1273,132.05752,"C9H8O","2-Indanone",null,6.362013987476288,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Fluorene degradation","tbr00628+C07727","C07727",null,null,"2INDANONE","615-13-4",1173,null,"UMJJFEIKYGFCAT-UHFFFAOYSA-N"]
[1274,132.05752,"C9H8O","Atropaldehyde",null,5.946022857440242,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - cytochrome P450","tbr00982+C16592","C16592",{"$nulls":6},"ZFBRJUBOJXNIQM-UHFFFAOYSA-N"]
[1275,132.05752,"C9H8O","indene oxide",null,6.336596560241086,null,null,"Metacyc",{"$nulls":5},"CPD-10096",{"$nulls":3},"UKGCFMYYDATGNN-UHFFFAOYSA-N"]
[1276,132.06473,"C3H8N4O2","Methylenediurea",null,10.829223199008805,null,null,"KEGG_Metacyc",null,null,"C06381",null,null,"METHYLENEDIUREA",null,10790,null,"KQVLODRFGIKJHZ-UHFFFAOYSA-N"]
[1277,132.06875,"C8H8N2","Indoleamine",null,9.235101199526557,null,null,"KEGG",null,null,"C01819",{"$nulls":3},"56480-48-9",5913,null,"TXQAZWIBPGKHOX-UHFFFAOYSA-N"]
[1278,{"v":132.0773,"d":"132.07730"},"C4H10N3O2","1,1-Diethyl-2-hydroxy-2-nitrosohydrazine",null,6.5676049842932835,null,null,"KEGG",null,null,"C13773",{"$nulls":3},"86831-65-4",null,null,"VFZXVONSQCNCAT-UHFFFAOYSA-N"]
[1279,132.07864,"C6H12O3","6-Hydroxyhexanoic acid",null,6.60799274805875,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Caprolactam degradation","tbr00930+C06103","C06103","LMFA01050015","HMDB12843","CPD-102","928-81-4",2191,null,"IWHLYPDWHHPVAA-UHFFFAOYSA-N"]
[1280,132.07864,"C6H12O3","[FA hydroxy(6:0)] 2-hydroxy-hexanoic acid",null,6.39624318223917,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Fatty Acids and Conjugates",null,null,"LMFA01050011","HMDB01624",{"$nulls":3},6332,"NYHNVHGFPZAZGA-UHFFFAOYSA-N"]
[1281,132.07864,"C6H12O3","D-2-Hydroxyisocaproate",null,6.668682395003586,null,null,"KEGG_HMDB",null,null,"C03264",null,"HMDB00624",null,"20312-37-2",null,5597,"LVRFTAZAXQPQHI-RXMQYKEDSA-N"]
[1282,132.07864,"C6H12O3","[FA hydroxy(6:0)] 3-hydroxy-hexanoic acid",null,6.634041146819634,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050012",null,null,"10191-24-9",37035,null,"HPMGFDVTYHWBAG-UHFFFAOYSA-N"]
[1283,132.07864,"C6H12O3","[FA hydroxy(6:0)] 4-hydroxy-hexanoic acid",null,5,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050013",{"$nulls":5},"ABIKNKURIGPIRJ-UHFFFAOYSA-N"]
[1284,132.07864,"C6H12O3","[FA hydroxy(6:0)] 5-hydroxy-hexanoic acid",null,6.804548905361116,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Fatty Acids and Conjugates",null,null,"LMFA01050014","HMDB00525",{"$nulls":4},"YDCRNMJQROAWFT-UHFFFAOYSA-N"]
[1285,132.07864,"C6H12O3","Ethyl (R)-3-hydroxybutanoate",null,6.930454934043328,null,null,"KEGG",null,null,"C03499",{"$nulls":4},4889,null,"OMSUIQOIVADKIM-RXMQYKEDSA-N"]
[1286,132.07864,"C6H12O3","Paraldehyde",null,7.029377466876432,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07834",{"$nulls":3},"123-63-7",7920,null,"SQYNKIJPMDEDEG-UHFFFAOYSA-N"]
[1287,132.07864,"C6H12O3","dideoxy-dihydrostreptose",null,8.696097976045959,null,null,"Metacyc",{"$nulls":5},"CPD-11898"]
[1288,132.07864,"C6H12O3","2-Hydroxy-3-methylpentanoicacid",null,6.611556448939966,null,null,"HMDB",{"$nulls":4},"HMDB00317",{"$nulls":3},5306,"RILPIWOPNGRASR-RFZPGFLSSA-N"]
[1289,132.07864,"C6H12O3","(5R)-5-Hydroxyhexanoicacid",null,6.80415707267391,null,null,"HMDB",{"$nulls":4},"HMDB00409",{"$nulls":3},5398,"YDCRNMJQROAWFT-RXMQYKEDSA-N"]
[1290,132.07864,"C6H12O3","Leucinicacid",null,6.668682395003586,null,null,"HMDB",{"$nulls":4},"HMDB00665",{"$nulls":3},5635,"LVRFTAZAXQPQHI-UHFFFAOYSA-N"]
[1291,132.07864,"C6H12O3","2-Ethyl-2-Hydroxybutyricacid",null,6.506441161023341,null,null,"HMDB",{"$nulls":4},"HMDB01975",{"$nulls":3},6411,"LXVSANCQXSSLPA-UHFFFAOYSA-N"]
[1292,132.07864,"C6H12O3","(R)-3-Hydroxyhexanoicacid",null,6.635016187277049,null,"Lipids: Fatty Acyls","HMDB",{"$nulls":4},"HMDB10718",{"$nulls":4},"HPMGFDVTYHWBAG-RXMQYKEDSA-N"]
[1293,132.08988,"C5H12N2O2","L-Ornithine",28.71,42.81040798425448,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__D-Arginine and D-ornithine metabolism__Glutathione metabolism","tbr00330+C00077","C00077",null,"HMDB00214","L-ORNITHINE","70-26-8",6280,27,"AHLPHDHHMVZTML-BYPYZUCNSA-N"]
[1294,132.08988,"C5H12N2O2","D-Ornithine",null,42.81040798425448,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","D-Arginine and D-ornithine metabolism","tbr00472+C00515","C00515",null,"HMDB03374","CPD-217","348-66-3",4220,6910,"AHLPHDHHMVZTML-SCSAIBSYSA-N"]
[1295,132.08988,"C5H12N2O2","(2R,4S)-2,4-Diaminopentanoate",null,46.182515506228924,null,"Amino Acid Metabolism","KEGG_Metacyc","D-Arginine and D-ornithine metabolism","tbr00472+C03943","C03943",null,null,"24DINH2-PENTANOATE","126253-36-9",4280,null,"PCEJMSIIDXUDSN-IUYQGCFVSA-N"]
[1296,132.08988,"C5H12N2O2","2,5-diaminopentanoate",null,42.81040798425448,null,null,"KEGG_Metacyc",null,null,"C01602",null,null,"25-DIAMINOPENTANOATE","70-26-8",7784,null,"AHLPHDHHMVZTML-UHFFFAOYSA-N"]
[1297,132.08988,"C5H12N2O2","N4-acetyl-N4-hydroxy-1-aminopropane",null,21.039357392502364,null,null,"Metacyc","rhizobactin 1021 biosynthesis",{"$nulls":4},"CPD-1023",{"$nulls":3},"GESGFMPICZBILN-UHFFFAOYSA-O"]
[1298,132.08988,"C5H12N2O2","2R-4R-2,4-diaminopentanoate",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-11882"]
[1299,{"v":132.0939,"d":"132.09390"},"C10H12","Tetralin",null,5.519878909281478,null,"Xenobiotics Biodegradation and Metabolism","KEGG","1- and 2-Methylnaphthalene degradation","tbr00624+C14114","C14114",{"$nulls":3},"119-64-2",35008,null,"CXWXQJXEFPUFDZ-UHFFFAOYSA-N"]
[1300,{"v":132.0939,"d":"132.09390"},"C10H12","Dicyclopentadiene",null,6.142860228997465,null,null,"KEGG",null,null,"C14411",{"$nulls":3},"77-73-6",null,null,"HECLRDQVFMWTQS-UHFFFAOYSA-N"]
[1301,132.96561,"C3H3NOS2","Rhodanine",null,7.320928699528342,null,null,"KEGG",null,null,"C07280",{"$nulls":3},"141-84-4",null,null,"KIWUVOGUEXMXSV-UHFFFAOYSA-N"]
[1302,133.01975,"C4H7NO2S","L-thiazolidine-4-carboxylate",null,15.019649699504352,null,null,"Metacyc",{"$nulls":5},"CPD0-1571"]
[1303,133.03751,"C4H7NO4","L-Aspartate",18.38,16.06475505401186,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Alanine and aspartate metabolism__Arginine and proline metabolism__Glycine, serine and threonine metabolism__Lysine biosynthesis__Arginine and proline metabolism__Histidine metabolism__beta-Alanine metabolism__Cyanoamino acid metabolism__Carbon fixation","tbr00330+C00402","C00402",null,"HMDB00191","L-ASPARTATE","56-84-8",6193,15,"CKLJMWTZIZZHCS-REOHCLBHSA-N"]
[1304,133.03751,"C4H7NO4","D-Aspartate",null,16.06475505401186,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Alanine and aspartate metabolism","tbr00250+C00402","C00402",null,"HMDB06483","CPD-302","1783-96-6",4108,15,"CKLJMWTZIZZHCS-UWTATZPHSA-N"]
[1305,133.03751,"C4H7NO4","Iminodiacetate",null,17.25969401561069,null,null,"Metacyc_HMDB","nitrilotriacetate degradation",{"$nulls":3},"HMDB11753","CPD-10189",{"$nulls":3},"NBZBKCUXIYYUSX-UHFFFAOYSA-N"]
[1306,133.03751,"C4H7NO4","2-hydroxysuccinamate",null,9.789893484357346,null,"Amino Acid Metabolism","Metacyc","asparagine degradation II",{"$nulls":4},"2-HYDROXYSUCCINAMATE",{"$nulls":3},"RTTYFXMXRFYCHM-UHFFFAOYSA-M"]
[1307,133.04874,"C3H7N3O3","Ureidoglycine",null,20.314598481875837,"TBR","Nucleotide Metabolism","KEGG_Metacyc","Purine metabolism","tbr00230+C02091","C02091",null,null,"CPD-598",null,9890,null,"VTFWFHCECSOPSX-UHFFFAOYSA-N"]
[1308,133.04874,"C3H7N3O3","N-(Carboxyaminomethyl)urea",null,9.56870908127556,null,null,"KEGG",null,null,"C06382",{"$nulls":4},7095,null,"HEQOQFYJHRGZCD-UHFFFAOYSA-N"]
[1309,133.05276,"C8H7NO","Indoxyl",null,6.466960689929049,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Tryptophan metabolism","tbr00380+C05658","C05658",null,"HMDB04094","INDOXYL",null,5919,7014,"PCKPVGOLPKLUHR-UHFFFAOYSA-N"]
[1310,133.05276,"C8H7NO","Mandelonitrile",null,6.84020258959657,null,null,"KEGG_Metacyc","amygdalin and prunasin degradation",null,"C00561",null,null,"MANDELONITRILE","532-28-5",6680,null,"NNICRUQPODTGRU-UHFFFAOYSA-N"]
[1311,133.05276,"C8H7NO","4-Hydroxyphenylacetonitrile",null,6.535201858221319,null,null,"KEGG_Metacyc",null,null,"C03766",null,null,"CPD-1074","14191-95-8",1875,null,"AYKYOOPFBCOXSL-UHFFFAOYSA-N"]
[1312,133.05276,"C8H7NO","Indolin-2-one",null,6.932406455719068,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Benzoxazinone biosynthesis","tbr00402+C12312","C12312",null,null,"CPD-6361",null,31697,null,"JYGFTBXVXVMTGB-UHFFFAOYSA-N"]
[1313,133.05276,"C8H7NO","Hydroxyindole",null,6.466960939551138,null,null,"KEGG",null,null,"C02040",{"$nulls":3},"2380-94-1",24702,null,"NLMQHXUGJIAKTH-UHFFFAOYSA-N"]
[1314,133.05276,"C8H7NO","(S)-Mandelonitrile",null,6.84020258959657,null,null,"KEGG",null,null,"C02615",{"$nulls":4},425,null,"NNICRUQPODTGRU-MRVPVSSYSA-N"]
[1315,133.05276,"C8H7NO","phenylacetonitrile oxide",null,6.133476650166916,null,null,"Metacyc",{"$nulls":5},"CPD-12383"]
[1316,133.05613,"C5H11NOS","4-methylthiobutanaldoxime",null,6.80167732122168,null,null,"KEGG_Metacyc","glucosinolate biosynthesis from homomethionine",null,"C17241",null,null,"3-METHYLTHIOPROPANALDOXIME",null,50705,null,"DNYWTMVKWUGHCB-GQCTYLIASA-N"]
[1317,{"v":133.064,"d":"133.06400"},"C7H7N3","2-Aminobenzimidazole",null,6.744338256944381,null,null,"KEGG",null,null,"C10901",{"$nulls":3},"934-32-7",1016,null,"JWYUFVNJZUSCSM-UHFFFAOYSA-N"]
[1318,133.07389,"C5H11NO3","1-deoxyxylonojirimycin",null,31.391617371918823,null,null,"Metacyc",{"$nulls":5},"1-DEOXYXYLONOJIRIMYCIN",{"$nulls":3},"RMCNETIHECSPMZ-UHFFFAOYSA-O"]
[1319,133.07389,"C5H11NO3","N-hydroxyvaline",null,8.468145390328175,null,null,"Metacyc","superpathway of linamarin and lotaustralin biosynthesis __ linamarin biosynthesis",{"$nulls":4},"CPD-4862",{"$nulls":3},"PXEKBQAJOBYINU-BYPYZUCNSA-M"]
[1320,133.07389,"C5H11NO3","3-nitro-2-pentanol",null,7.613640056318685,null,null,"Metacyc",{"$nulls":5},"CPD-8128",{"$nulls":3},"CHOTTWGZEKCPHA-UHFFFAOYSA-N"]
[1321,133.07389,"C5H11NO3","DL-&beta;-hydroxynorvaline",null,14.53142525442903,null,null,"Metacyc",{"$nulls":5},"CPD-8857"]
[1322,133.08915,"C9H11N","Tranylcypromine",null,12.724617792464334,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07155",{"$nulls":3},"155-09-9",null,2895,"AELCINSCMGFISI-YGPZHTELSA-N"]
[1323,133.08915,"C9H11N","1,2,3,4-tetrahydroisoquinoline",null,13.243919092909842,null,null,"HMDB",{"$nulls":4},"HMDB12489","DIHYDRO-DIOH-BENZOATE","14099-81-1"]
[1324,134.00154,"C4H3FO4","fluorofumarate",null,8.27253216809942,null,null,"Metacyc",{"$nulls":5},"CPD0-2038"]
[1325,134.02153,"C4H6O5","(S)-Malate",8.8,8.771196576600815,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Citrate cycle (TCA cycle)__Glutamate metabolism__Alanine and aspartate metabolism__Pyruvate metabolism__Glyoxylate and dicarboxylate metabolism__Carbon fixation__Reductive carboxylate cycle (CO2 fixation)","tbr00020+C00149","C00149",null,"HMDB00156","MAL","97-67-6",423,118,"BJEPYKJPYRNKOW-REOHCLBHSA-N"]
[1326,134.02153,"C4H6O5","(R)-Malate",null,8.771196576600815,"TBR","Carbohydrate Metabolism","KEGG_Metacyc","Butanoate metabolism","tbr00650+C00497","C00497",null,null,"CPD-660","636-61-3",342,null,"BJEPYKJPYRNKOW-UWTATZPHSA-N"]
[1327,134.02153,"C4H6O5","3-Dehydro-L-threonate",null,9.41811850748747,"TBR","Carbohydrate Metabolism","KEGG_Metacyc","Ascorbate and aldarate metabolism","tbr00053+C03064","C03064",null,null,"CPD-363",null,1483,null,"SCSGVVIUUUPOOJ-GSVOUGTGSA-N"]
[1328,134.02153,"C4H6O5","3-ketothreonate",null,9.41811850748747,null,null,"Metacyc",{"$nulls":5},"3-KETOTHREONATE",{"$nulls":3},"SCSGVVIUUUPOOJ-UHFFFAOYSA-M"]
[1329,134.03276,"C3H6N2O4","(-)-Ureidoglycolate",null,10.734359640866767,"Trypanocyc_TBR","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Purine metabolism","tbr00230+C00603","C00603",null,"HMDB01005","CPD-1091","7424-03-05",121,5935,"NWZYYCVIOKVTII-SFOWXEAESA-N"]
[1330,134.03276,"C3H6N2O4","(+)-Ureidoglycolate",null,10.734359640866767,null,null,"KEGG",null,null,"C02766",{"$nulls":3},"103192-53-6",50,null,"NWZYYCVIOKVTII-PVQJCKRUSA-N"]
[1331,134.03276,"C3H6N2O4","carbamoyl oxamate",null,13.17031877548071,null,null,"Metacyc",{"$nulls":5},"CARBAMOYLOXAMATE",{"$nulls":3},"FXNSWXURGWQXEG-UHFFFAOYSA-M"]
[1332,134.03678,"C8H6O2","[FA (8:1/2:0)] 6E-Octene-2,4-diynoic acid",null,6.342012575046711,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030743",{"$nulls":5},"PLQITNSZGATMPR-NSCUHMNNSA-N"]
[1333,134.03678,"C8H6O2","[FA (8:1/2:0)] 6Z-Octene-2,4-diynoic acid",null,6.342012575046711,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030744",{"$nulls":5},"PLQITNSZGATMPR-IHWYPQMZSA-N"]
[1334,134.03678,"C8H6O2","phenylglyoxal",null,6.180141387441125,null,null,"Metacyc",{"$nulls":5},"PHENYLGLYOXAL",{"$nulls":3},"OJUGVDODNPJEEC-UHFFFAOYSA-N"]
[1335,134.04015,"C5H10O2S","S,S-Dimethyl-beta-propiothetin",null,8.859577022372271,null,null,"KEGG_Metacyc","dimethylsulfoniopropionate biosynthesis II (Spartina) __ dimethylsulfoniopropionate biosynthesis I (Wollastonia) __ dimethylsulfoniopropionate biosynthesis III (algae) __ superpathway of dimethylsulfoniopropionate degradation",null,"C04022",null,null,"SS-DIMETHYL-BETA-PROPIOTHETIN","7314-30-9",8926,null,"DFPOZTRSOAQFIK-UHFFFAOYSA-N"]
[1336,134.05791,"C5H10O4","Deoxyribose",null,9.54283864206149,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Pentose phosphate pathway","tbr00030+C01801","C01801",null,"HMDB03224","2-DEOXYRIBOSE","533-67-5",4432,3258,"PDWIQYODPROSQH-PYHARJCCSA-N"]
[1337,134.05791,"C5H10O4","(R)-2,3-Dihydroxy-3-methylbutanoate",null,8.49766888659257,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Valine, leucine and isoleucine biosynthesis","tbr00290+C04272","C04272",null,"HMDB12141","DIOH-ISOVALERATE",null,305,null,"JTEYKUFKXGDTEU-VKHMYHEASA-N"]
[1338,134.05791,"C5H10O4","1-Deoxy-D-xylulose",null,10.41453478957957,null,null,"KEGG_Metacyc_HMDB",null,null,"C06257",null,"HMDB01292","CPD-1093",null,621,6138,"LTCAIAGMOKODMK-OVEKKEMJSA-N"]
[1339,134.05791,"C5H10O4","2-Deoxy-L-arabinose",null,9.911575811031035,null,null,"KEGG",null,null,"C02783",{"$nulls":4},1084,null,"ZVQAVWAHRUNNPG-WISUUJSJSA-N"]
[1340,134.05791,"C5H10O4","2-Deoxy-alpha-D-ribopyranose",null,9.911575811031035,null,null,"KEGG",null,null,"C08347",{"$nulls":3},"533-67-5",1086,null,"ZVQAVWAHRUNNPG-LMVFSUKVSA-N"]
[1341,134.05791,"C5H10O4","5'-deoxyribose",null,9.56351935930335,null,null,"Metacyc",{"$nulls":5},"CPD0-2167"]
[1342,134.05791,"C5H10O4","2-3-Dihydroxyvalericacid",null,7.952064298802425,null,null,"HMDB",{"$nulls":4},"HMDB00421",{"$nulls":3},5410,"CJXCLBPFKGZXJP-UHFFFAOYSA-N"]
[1343,134.05791,"C5H10O4","(R)-glycerol 1-acetate",null,8.49314698072291,null,null,"HMDB",{"$nulls":4},"HMDB12485",null,"106-61-6",null,null,"KMZHZAAOEWVPSE-UHFFFAOYSA-N"]
[1344,134.05925,"C6H6N4","Dihydropteridine",null,13.726237706266819,null,null,"KEGG_Metacyc_HMDB",null,null,"C05649",null,"HMDB01441","67-DIHYDROPTERIDINE",null,4580,6249,"KVDQMARGGBLIJM-UHFFFAOYSA-N"]
[1345,134.05925,"C6H6N4","3-deazaadenine",null,18.07611296539949,null,null,"Metacyc",{"$nulls":5},"3-DEAZAADENINE",{"$nulls":3},"UHUHBFMZVCOEOV-UHFFFAOYSA-O"]
[1346,134.06914,"C4H10N2O3","L-Canaline",null,26.15126357019579,null,"Amino Acid Metabolism","KEGG_Metacyc_HMDB","canavanine biosynthesis __ canavanine degradation",null,"C08270",null,"HMDB12251","L-CANALINE","496-93-5",null,null,"FQPGMQABJNQLLF-VKHMYHEASA-N"]
[1347,134.07317,"C9H10O","Indan-1-ol",null,6.43400796588752,null,null,"KEGG_Metacyc",null,null,"C01710",null,null,"1-INDANOL","6351-10-06",5891,null,"YIAPLDFPUUJILH-UHFFFAOYSA-N"]
[1348,134.07317,"C9H10O","Cinnamyl alcohol",null,6.09969983097758,null,null,"KEGG_Metacyc",null,null,"C02394",null,null,"CINNAMYL-ALC","104-54-1",3714,null,"OOCCDEMITAIZTP-DAXSKMNVSA-N"]
[1349,134.07317,"C9H10O","Phenylacetone",null,5.999377380889969,null,null,"KEGG_Metacyc",null,null,"C15512",null,null,"CPD-7233","103-79-7",52052,null,"QCCDLTOVEPVEJK-UHFFFAOYSA-N"]
[1350,134.07317,"C9H10O","chavicol",null,5.623910230159076,null,null,"KEGG_Metacyc","volatile cinnamoic ester biosynthesis",null,"C16930",null,null,"CPD-6483",null,50158,null,"RGIBXDHONMXTLI-UHFFFAOYSA-N"]
[1351,134.07317,"C9H10O","anol",null,5.72259708463851,null,null,"Metacyc","epoxypseudoisoeugenol-2-methylbutyrate biosynthesis __ t-anethole biosynthesis",{"$nulls":4},"CPD-9933",{"$nulls":3},"UMFCIIBZHQXRCJ-NSCUHMNNSA-N"]
[1352,{"v":134.0844,"d":"134.08440"},"C8H10N2","2-phenylacetamidine",null,11.985852585161537,null,null,"Metacyc",{"$nulls":5},"CPD0-1430",{"$nulls":3},"JTNCEQNHURODLX-UHFFFAOYSA-O"]
[1353,134.08777,"C5H14N2S","WR 1065",null,45.64495959834989,null,null,"KEGG",null,null,"C07651",{"$nulls":3},"31098-42-7",null,null,"YHPLKWQJMAYFCN-UHFFFAOYSA-N"]
[1354,134.10955,"C10H14","p-Cymene",null,5.314006197080644,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Biphenyl degradation","tbr00621+C06575","C06575","LMPR0102090014","HMDB05805","CPD-1001","99-87-6",10624,41091,"HFPZCAJZSCWRBC-UHFFFAOYSA-N"]
[1355,134.10955,"C10H14","sec-Butylbenzene",null,5.25559374311779,null,null,"KEGG",null,null,"C14142",{"$nulls":3},"135-98-8",35097,null,"ZJMWRROPUADPEA-UHFFFAOYSA-N"]
[1356,134.10955,"C10H14","1,2,4,5-Tetramethylbenzene",null,5.292194696327278,null,null,"KEGG",null,null,"C14534",{"$nulls":3},"95-93-2",34038,null,"SQNZJJAZBFDUTD-UHFFFAOYSA-N"]
[1357,134.10955,"C10H14","1,4-Diethylbenzene",null,5.179862540806503,null,null,"KEGG",null,null,"C14583",{"$nulls":3},"105-05-5",null,null,"DSNHSQKRULAAEI-UHFFFAOYSA-N"]
[1358,{"v":134.1101,"d":"134.11010"},"C10H15","neryl cation",null,7.361699232875135,null,null,"Metacyc",{"$nulls":5},"CPD-12227"]
[1359,{"v":135.0354,"d":"135.03540"},"C4H9NO2S","L-Homocysteine",15.97,13.538775031312682,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Methionine metabolism__Sulfur metabolism","tbr00270+C00155","C00155",null,"HMDB00742","HOMO-CYS","6027-13-0",6245,3256,"FFFHZYDWPBMWHY-VKHMYHEASA-N"]
[1360,{"v":135.0354,"d":"135.03540"},"C4H9NO2S","Methylcysteine",15.55,12.944123135407835,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB02108","S-METHYL-L-CYSTEINE",null,null,6490,"IDIDJDIHTAOVLG-VKHMYHEASA-N"]
[1361,{"v":135.0354,"d":"135.03540"},"C4H9NO2S","D-homocysteine",null,13.538775031312682,null,null,"Metacyc",{"$nulls":5},"CPD-8826",{"$nulls":3},"FFFHZYDWPBMWHY-GSVOUGTGSA-N"]
[1362,135.04326,"C6H5N3O","3-N4-ethenocytosine",null,7.982634502506166,null,null,"Metacyc",{"$nulls":5},"CPD0-1931"]
[1363,135.05316,"C4H9NO4","4-Hydroxy-L-threonine",null,20.22111341151388,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Vitamin B6 metabolism","tbr00750+C06056","C06056",null,null,"CPD0-2189","21768-45-6",1853,3259,"JBNUARFQOCGDRK-GBXIJSLDSA-N"]
[1364,135.05316,"C4H9NO4","2-Hydroxymethylserine",null,20.177309715997996,null,null,"KEGG_Metacyc",null,null,"C03059",null,null,"OH-CH3-SER",{"$nulls":3},"ZRPDXDBGEYHEBJ-UHFFFAOYSA-N"]
[1365,{"v":135.0545,"d":"135.05450"},"C5H5N5","Adenine",16.68,14.70298317564681,"Trypanocyc_TBR","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Purine metabolism__Zeatin biosynthesis","tbr00330+C00603","C00603",null,"HMDB00034","ADENINE","73-24-5",2470,85,"GFFGJBXGBJISGV-UHFFFAOYSA-N"]
[1366,135.06841,"C8H9NO","2-Phenylacetamide",null,6.7667824837155255,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Phenylalanine metabolism__Styrene degradation","tbr00360+C02505","C02505",null,"HMDB10715","CPD-238","103-81-1",1264,3260,"LSBDFXRDZJMBSC-UHFFFAOYSA-N"]
[1368,135.06841,"C8H9NO","(Z)-Phenylacetaldehyde oxime",null,6.630022130451922,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Styrene degradation","tbr00643+C16075","C16075",null,null,"PHENYLACETALDOXIME","7028-48-0",47793,null,"CXISHLWVCSLKOJ-CLFYSBASSA-N"]
[1367,135.06841,"C8H9NO","N-Phenylacetamide",null,6.641093731105662,null,null,"KEGG_Metacyc_HMDB",null,null,"C07565",null,"HMDB01250","N-ACETYLARYLAMINE","103-84-4",7331,null,"FZERHIULMFGESH-UHFFFAOYSA-N"]
[1369,135.06841,"C8H9NO","N-Benzylformamide",null,6.7149236013616775,null,null,"KEGG_Metacyc",null,null,"C15561",null,null,"CPD-7268","6343-54-0",41117,null,"IIBOGKHTXBPGEI-UHFFFAOYSA-N"]
[1370,{"v":135.1048,"d":"135.10480"},"C9H13N","Amphetamine",null,11.206365006581812,null,"Xenobiotics Drugs etc","KEGG_Metacyc_HMDB",null,null,"C07514",null,"HMDB12128","CPD-7658","300-62-9",2679,null,"KWTSXDURSIMDCE-UHFFFAOYSA-N"]
[1371,{"v":135.1048,"d":"135.10480"},"C9H13N","(R)-amphetamine",null,14.839192816995743,null,null,"Metacyc",{"$nulls":5},"CPD-7659",{"$nulls":3},"KWTSXDURSIMDCE-UHFFFAOYSA-O"]
[1372,135.90496,"CCl3F","freon 11",null,5.8466569706257,null,null,"KEGG_Metacyc",null,null,"D06220",null,null,"CPD-8224",{"$nulls":3},"CYRMSUTZVYGINF-UHFFFAOYSA-N"]
[1373,136.01942,"C4H8O3S","S-Methyl-1-thio-D-glycerate",null,7.881491944912256,null,null,"KEGG_Metacyc",null,null,"C03804",null,null,"S-METHYL-1-THIO-D-GLYCERATE",null,8963,null,"OKHCZJYTWZIFMC-GSVOUGTGSA-N"]
[1374,136.03717,"C4H8O5","[FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid",null,10.27797269610872,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Ascorbate and aldarate metabolism","tbr00053+C01620","C01620","LMFA01050097","HMDB00943","L-THREONATE","7306-96-9",9573,4244,"JPIJQSOTBSSVTP-UHFFFAOYSA-N"]
[1375,136.03717,"C4H8O5","[FA trihydroxy(4:0)] 2,2,4-trihydroxy-butanoic acid",null,9.279835545267094,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050096",{"$nulls":5},"IASCKZVQSNCRPV-UHFFFAOYSA-N"]
[1376,136.03717,"C4H8O5","Erythronicacid",null,10.277972685592218,null,null,"HMDB",{"$nulls":4},"HMDB00613",{"$nulls":3},5586,"JPIJQSOTBSSVTP-PWNYCUMCSA-N"]
[1377,136.03851,"C5H4N4O","Hypoxanthine",9.66,8.337672232602163,"Trypanocyc_TBR","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Purine metabolism","tbr00230+C00262","C00262",null,"HMDB00157","HYPOXANTHINE","68-94-0",5841,83,"FDGQSTZJBFJUBT-UHFFFAOYSA-N"]
[1378,136.03851,"C5H4N4O","allopurinol",null,10.800204675292592,null,null,"KEGG_Metacyc",null,null,"D00224",null,null,"CPD-9024",{"$nulls":3},"JFZSDNLQDTYVEE-UHFFFAOYSA-N"]
[1379,136.03851,"C5H4N4O","2-hydroxypurine",null,8.30730292038539,null,null,"Metacyc",{"$nulls":5},"CPD-9023",{"$nulls":3},"CRIZPXKICGBNKG-UHFFFAOYSA-N"]
[1380,136.05243,"C8H8O2","Phenylacetic acid",null,6.2244650254062925,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Phenylalanine metabolism__Styrene degradation","tbr00360+C07086","C07086",null,"HMDB00209","PHENYLACETATE","103-82-2",8085,129,"WLJVXDMOQOGPHL-UHFFFAOYSA-N"]
[1381,136.05243,"C8H8O2","4-Hydroxyphenylacetaldehyde",null,6.516870152124728,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Tyrosine metabolism__Alkaloid biosynthesis I","tbr00350+C03765","C03765",null,"HMDB03767","HYDRPHENYLAC-CPD","7339-87-9",1872,null,"IPRPPFIAVHPVJH-UHFFFAOYSA-N"]
[1382,136.05243,"C8H8O2","Toluate",null,6.056447022986587,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","tbr00622+C01454","C01454",null,null,"4-TOLUENECARBOXYLATE","99-94-5",9623,null,"LPNBBFKOUUSUDB-UHFFFAOYSA-N"]
[1383,136.05243,"C8H8O2","o-Toluate",null,6.072282486677153,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","tbr00622+C07215","C07215",null,null,"CPD-8775","118-90-1",10610,null,"ZWLPBLYKEWSWPD-UHFFFAOYSA-N"]
[1384,136.05243,"C8H8O2","4'-Hydroxyacetophenone",null,6.626830647752922,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Bisphenol A degradation","tbr00363+C10700","C10700",null,null,"CPD-10598","99-93-4",1732,null,"TXFPEBPIARQUIG-UHFFFAOYSA-N"]
[1387,136.05243,"C8H8O2","3-Vinylcatechol",null,6.115566329049242,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG","Styrene degradation","tbr00643+C07085","C07085",{"$nulls":6},"PAPAWUGOOGNNAR-UHFFFAOYSA-N"]
[1388,136.05243,"C8H8O2","m-Methylbenzoate",null,6.0643926197090465,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG","Toluene and xylene degradation","tbr00622+C07211","C07211",{"$nulls":3},"99-04-7",10589,null,"GPSDUZXPYCFOSQ-UHFFFAOYSA-N"]
[1385,136.05243,"C8H8O2","Benzylformate",null,6.055242014525656,null,null,"KEGG_Metacyc",null,null,"C05613",null,null,"CPD-103","104-57-4",null,null,"UYWQUFXKFGHYNT-UHFFFAOYSA-N"]
[1386,136.05243,"C8H8O2","Phenyl acetate",null,6.203856917967494,null,null,"KEGG_HMDB",null,null,"C00548",null,"HMDB01326",null,"122-79-2",8082,129,"IPBVNPXQWQGGJP-UHFFFAOYSA-N"]
[1389,136.05243,"C8H8O2","3-Methylsalicylaldehyde",null,5.838128767054501,null,"Xenobiotics Biodegradation and Metabolism","KEGG","1- and 2-Methylnaphthalene degradation","tbr00624+C14087","C14087",{"$nulls":3},"824-42-0",null,null,"IPPQNXSAJZOTJZ-UHFFFAOYSA-N"]
[1390,136.05243,"C8H8O2","3,4-Dihydroxystyrene",null,6.115566329077392,null,"Biosynthesis of Secondary Metabolites","KEGG","Phenylpropanoid biosynthesis","tbr00940+C06224","C06224",{"$nulls":6},"FBTSUTGMWBDAAC-UHFFFAOYSA-N"]
[1391,136.05243,"C8H8O2","2-Hydroxyacetophenone",null,6.834960274284997,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Ethylbenzene degradation","tbr00642+C07189","C07189",{"$nulls":3},"582-24-1",null,null,"ZWVHTXAYIKBMEE-UHFFFAOYSA-N"]
[1392,136.05243,"C8H8O2","p-Anisaldehyde",null,6.233864443692147,null,null,"KEGG",null,null,"C10761",{"$nulls":3},"123-11-5",null,null,"ZRSNZINYAWTAHE-UHFFFAOYSA-N"]
[1393,136.05243,"C8H8O2","2-methylbenzoate",null,6.072282486677153,null,null,"Metacyc",{"$nulls":5},"CPD-10574",null,28872,null,"ZWLPBLYKEWSWPD-UHFFFAOYSA-M"]
[1394,136.05243,"C8H8O2","methylbenzoate",null,5.977862238581169,null,null,"Metacyc","volatile benzenoid ester biosynthesis",{"$nulls":4},"CPD-6441",{"$nulls":3},"QPJVMBTYPHYUOC-UHFFFAOYSA-N"]
[1395,136.05243,"C8H8O2","3-methoxybenzaldehyde",null,6.233864444050003,null,null,"Metacyc",{"$nulls":5},"CPD-8779",{"$nulls":3},"WMPDAIZRQDCGFH-UHFFFAOYSA-N"]
[1396,136.06366,"C7H8N2O","1-Methylnicotinamide",null,21.824379402693033,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc_HMDB","Nicotinate and nicotinamide metabolism","tbr00760+C02918","C02918",null,"HMDB00699","CPD-396",null,646,5667,"LDHMAVIPBRSVRG-UHFFFAOYSA-O"]
[1397,136.06366,"C7H8N2O","Pralidoxime",null,13.114707171461703,null,null,"KEGG",null,null,"C07400",{"$nulls":3},"6735-59-7",8354,null,"JBKPUQTUERUYQE-UHFFFAOYSA-O"]
[1398,136.06366,"C7H8N2O","N-Methylnicotinamide",null,9.237283603226768,null,null,"HMDB",{"$nulls":4},"HMDB03152",{"$nulls":4},"ZYVXHFWBYUDDBM-UHFFFAOYSA-N"]
[1399,136.07356,"C5H12O4","D-Apiitol",null,10.22087127521749,null,null,"KEGG_Metacyc",null,null,"C01569",null,null,"CPD-362","10592-17-3",4098,null,"SDXWEZQDLHNYFR-BYPYZUCNSA-N"]
[1400,136.07356,"C5H12O4","2-Methylerythritol",null,10.13417608616226,null,null,"HMDB",{"$nulls":4},"HMDB11659",{"$nulls":4},"HGVJFBSSLICXEM-ROLXFIACSA-N"]
[1401,{"v":136.0749,"d":"136.07490"},"C6H8N4","Tetrahydropteridine",null,14.043201379767092,null,null,"KEGG_Metacyc_HMDB",null,null,"C05650",null,"HMDB01216","5678-TETRAHYDROPTERIDINE","10593-78-9",9487,6086,"IDAICLIJTRXNER-UHFFFAOYSA-N"]
[1402,136.08882,"C9H12O","4-Propylphenol",null,5.497343840941202,null,null,"KEGG",null,null,"C14311",{"$nulls":3},"645-56-7",null,null,"KLSLBUSXWBJMEC-UHFFFAOYSA-N"]
[1403,136.08882,"C9H12O","3,4-dimethylbenzyl alcohol",null,6.004315765915262,null,null,"Metacyc",{"$nulls":5},"34-DIMETHYLBENZYL-ALCOHOL",{"$nulls":3},"OKGZCXPDJKKZAP-UHFFFAOYSA-N"]
[1404,136.08882,"C9H12O","3,5-dimethylbenzyl alcohol",null,6.004315765915262,null,null,"Metacyc",{"$nulls":5},"35-DIMETHYLBENZYL-ALCOHOL",{"$nulls":3},"IQWWTJDRVBWBEL-UHFFFAOYSA-N"]
[1405,136.08882,"C9H12O","4-ethylbenzyl alcohol",null,5.915216488709674,null,null,"Metacyc",{"$nulls":5},"4-ETHYLBENZYL-ALCOHOL",{"$nulls":3},"YSLBFFIVJGJBSA-UHFFFAOYSA-N"]
[1406,136.10005,"C8H12N2","N,N-Dimethyl-1,4-phenylenediamine",null,8.503769118557619,null,null,"KEGG_Metacyc",null,null,"C04203",null,null,"CPD0-1148","99-98-9",7073,null,"BZORFPDSXLZWJF-UHFFFAOYSA-N"]
[1407,136.10005,"C8H12N2","Phenelzine",null,10.142934678525972,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07430",{"$nulls":3},"51-71-8",null,1811,"RMUCZJUITONUFY-UHFFFAOYSA-N"]
[1408,136.10005,"C8H12N2","4,5-dimethyl-1,2-phenylenediamine",null,10.425349661836863,null,null,"Metacyc",{"$nulls":5},"CPD-11237","3171-45-7",null,null,"XSZYBMMYQCYIPC-UHFFFAOYSA-N"]
[1409,{"v":136.1252,"d":"136.12520"},"C10H16","[PR] (-)-Limonene",null,5.508364465496674,"TBR","Lipids: Prenols","KEGG_Metacyc_Lipidmaps_HMDB","Monoterpenoid biosynthesis__Limonene and pinene degradation","tbr00902+C00521","C00521","LMPR0102090002","HMDB03375","CPD-4886","5989-54-8",97,41063,"XMGQYMWWDOXHJM-SNVBAGLBSA-N"]
[1410,{"v":136.1252,"d":"136.12520"},"C10H16","[PR] (+)-Limonene",null,5.508364465496674,"TBR","Lipids: Prenols","KEGG_Metacyc_Lipidmaps_HMDB","Monoterpenoid biosynthesis__Limonene and pinene degradation","tbr00902+C06099","C06099","LMPR0102090013","HMDB04321","CPD-8785","5989-27-5",27,41087,"XMGQYMWWDOXHJM-JTQLQIEISA-N"]
[1412,{"v":136.1252,"d":"136.12520"},"C10H16","alpha-Pinene",null,5.802246017688178,"TBR","Lipids: Prenols","KEGG_Metacyc_Lipidmaps","Limonene and pinene degradation","tbr00903+C09880","C09880","LMPR0102120012",null,"CPD-4892","80-56-8",10326,41108,"GRWFGVWFFZKLTI-UHFFFAOYSA-N"]
[1424,{"v":136.1252,"d":"136.12520"},"C10H16","(-)-alpha-Pinene",null,5.802246017688178,"TBR","Lipids: Prenols","KEGG_Metacyc","Monoterpenoid biosynthesis","tbr00902+C06308","C06308",null,null,"CPD-4892","7785-26-4",127,null,"GRWFGVWFFZKLTI-IUCAKERBSA-N"]
[1411,{"v":136.1252,"d":"136.12520"},"C10H16","gamma-Terpinene",null,5.5330432103407405,null,"Lipids: Prenols","KEGG_Metacyc_Lipidmaps_HMDB","Isoprenoids",null,"C09900","LMPR0102090027","HMDB05806","CPD-8736","99-85-4",10577,41114,"YKFLAYDHMOASIY-UHFFFAOYSA-N"]
[1413,{"v":136.1252,"d":"136.12520"},"C10H16","[PR] Myrcene",null,5.140258278215603,null,"Lipids: Prenols","KEGG_Metacyc_Lipidmaps","Monoterpenoid biosynthesis","tbr00902+C06074","C06074","LMPR0102010005",null,"CPD-4888","123-35-3",7052,41086,"UAHWPYUMFXYFJY-UHFFFAOYSA-N"]
[1414,{"v":136.1252,"d":"136.12520"},"C10H16","[PR] (+)-Comphene",null,5.773233678494636,null,"Lipids: Prenols","KEGG_Metacyc_Lipidmaps","Isoprenoids",null,"C06304","LMPR0102120011",null,"CPD-8767","5794-03-06",20,41088,"CRPUJAZIXJMDBK-DTWKUNHWSA-N"]
[1415,{"v":136.1252,"d":"136.12520"},"C10H16","[PR] (+)-beta-Phellandrene",null,5.492133074428554,null,"Lipids: Prenols","KEGG_Metacyc_Lipidmaps","Isoprenoids",null,"C09877","LMPR0102090022",null,"CPD-8769","555-10-2",53,41107,"LFJQCDVYDGGFCH-JTQLQIEISA-N"]
[1416,{"v":136.1252,"d":"136.12520"},"C10H16","[PR] beta-Pinene",null,5.773233678494636,null,"Lipids: Prenols","KEGG_Metacyc_Lipidmaps","Isoprenoids",null,"C09882","LMPR0102120018",null,"CPD-3221","127-91-3",10438,41109,"WTARULDDTDQWMU-UHFFFAOYSA-N"]
[1417,{"v":136.1252,"d":"136.12520"},"C10H16","[PR] alpha-Terpinene",null,5.5330432103407405,null,"Lipids: Prenols","KEGG_Metacyc_Lipidmaps","Isoprenoids",null,"C09898","LMPR0102090026",null,"CPD-8735","99-86-5",10334,41113,"YHQGMYUVUMAZJR-UHFFFAOYSA-N"]
[1418,{"v":136.1252,"d":"136.12520"},"C10H16","[PR] (+)-3-Carene",null,5.802246017688178,null,"Lipids: Prenols","KEGG_Metacyc_Lipidmaps","oleoresin monoterpene volatiles biosynthesis __ superpathway of oleoresin turpentine biosynthesis",null,"C11382","LMPR0102120021",null,"CPD-8756","498-15-7",7,41118,"BQOFWKZOCNGFEC-BDAKNGLRSA-N"]
[1419,{"v":136.1252,"d":"136.12520"},"C10H16","(S)-(+)-alpha-Phellandrene",null,5.512449826829819,null,"Lipids: Prenols","KEGG_Metacyc_Lipidmaps","Isoprenoids",null,"C11391","LMPR0102090021",null,"CPD-12226","2243-33-6",367,null,"OGLDWXZKYODSOB-JTQLQIEISA-N"]
[1420,{"v":136.1252,"d":"136.12520"},"C10H16","[PR] (-)-beta-Pinene",null,5.773233678494636,null,"Lipids: Prenols","KEGG_Metacyc_Lipidmaps","Isoprenoids","tbr00902+C06307","C06307","LMPR0102120013",null,"CPD-4891","18172-67-3",130,41090,"WTARULDDTDQWMU-IUCAKERBSA-N"]
[1421,{"v":136.1252,"d":"136.12520"},"C10H16","[PR] (-)-3-Carene",null,5.802246017688178,null,"Lipids: Prenols","KEGG_Metacyc_Lipidmaps","Isoprenoids",null,"C09839","LMPR0102120015",null,"CPD-8765","13466-78-9",3381,41095,"BQOFWKZOCNGFEC-DTWKUNHWSA-N"]
[1422,{"v":136.1252,"d":"136.12520"},"C10H16","(+)-alpha-Pinene",null,5.802246017688178,null,"Lipids: Prenols","KEGG_Metacyc_HMDB",null,null,"C06306",null,"HMDB06525","CPD-8754","7785-70-8",52,41089,"GRWFGVWFFZKLTI-RKDXNWHRSA-N"]
[1423,{"v":136.1252,"d":"136.12520"},"C10H16","[PR trimethyl(7:0/7:0/7:0)] 1,7,7-trimethyl-tricyclo[2.2.1.0{2,6}]heptane",null,5.986564613516329,null,"Lipids: Prenols","Metacyc_Lipidmaps","Isoprenoids",null,null,"LMPR0102130001",null,"CPD-4902",{"$nulls":3},"RRBYUSWBLVXTQN-UHFFFAOYSA-N"]
[1425,{"v":136.1252,"d":"136.12520"},"C10H16","Terpinolene",null,5.6528147868322,null,null,"KEGG_Metacyc","monoterpene biosynthesis",null,"C06075",null,null,"CPD-4890","586-62-9",9457,null,"MOYAFQVGZZPNRA-UHFFFAOYSA-N"]
[1426,{"v":136.1252,"d":"136.12520"},"C10H16","(-)-Comphene",null,5.773233678494636,null,"Lipids: Prenols","KEGG_Metacyc","oleoresin monoterpene volatiles biosynthesis __ superpathway of oleoresin turpentine biosynthesis",null,"C06305",null,null,"CPD-4921",null,89,null,"CRPUJAZIXJMDBK-BDAKNGLRSA-N"]
[1427,{"v":136.1252,"d":"136.12520"},"C10H16","beta-Ocimene",null,5.236011169100639,null,"Lipids: Prenols","KEGG_Metacyc",null,null,"C09873",null,null,"CPD-4889","13877-91-3",null,null,"IHPKGUQCSIINRJ-CSKARUKUSA-N"]
[1428,{"v":136.1252,"d":"136.12520"},"C10H16","(R)-(-)-alpha-Phellandrene",null,5.512449826829819,null,"Lipids: Prenols","KEGG_Metacyc",null,null,"C09875",null,null,"CPD-12225","99-83-2",301,41106,"OGLDWXZKYODSOB-SNVBAGLBSA-N"]
[1429,{"v":136.1252,"d":"136.12520"},"C10H16","(-)-beta-Phellandrene",null,5.492133074428554,null,"Lipids: Prenols","KEGG_Metacyc",null,null,"C11392",null,null,"CPD-8768","6153-17-9",129,null,"LFJQCDVYDGGFCH-SNVBAGLBSA-N"]
[1430,{"v":136.1252,"d":"136.12520"},"C10H16","sabinene",null,5.662627322814042,null,"Lipids: Prenols","KEGG_Metacyc","monoterpene biosynthesis",null,"C16777",null,null,"CPD-4893",{"$nulls":3},"NDVASEGYNIMXJL-UHFFFAOYSA-N"]
[1431,{"v":136.1252,"d":"136.12520"},"C10H16","Limonene",null,5.508364465496674,null,"Lipids: Prenols","KEGG",null,null,"C06078",{"$nulls":3},"138-86-3",6463,null,"XMGQYMWWDOXHJM-UHFFFAOYSA-N"]
[1432,{"v":136.1252,"d":"136.12520"},"C10H16","&alpha;-fenchene",null,5.773233678494636,null,"Lipids: Prenols","Metacyc",{"$nulls":5},"CPD-12222"]
[1433,{"v":136.1252,"d":"136.12520"},"C10H16","&alpha;-terpinyl cation",null,5.6528147868322,null,"Lipids: Prenols","Metacyc",{"$nulls":5},"CPD-12228"]
[1434,{"v":136.1252,"d":"136.12520"},"C10H16","&alpha;-thujene",null,5.689830002543699,null,"Lipids: Prenols","Metacyc",{"$nulls":5},"CPD-4894"]
[1435,{"v":136.1252,"d":"136.12520"},"C10H16","(+)-2-carene",null,5.802246017688178,null,"Lipids: Prenols","Metacyc",{"$nulls":5},"CPD-4901",{"$nulls":3},"IBVJWOMJGCHRRW-BDAKNGLRSA-N"]
[1436,{"v":136.1252,"d":"136.12520"},"C10H16","(Z)-&beta;-ocimene",null,5.236011169100639,null,"Lipids: Prenols","Metacyc",{"$nulls":5},"CPD-4903"]
[1437,{"v":136.1252,"d":"136.12520"},"C10H16","(+)-&beta;-pinene",null,5,null,"Lipids: Prenols","Metacyc",{"$nulls":5},"CPD-8755",null,50026]
[1438,{"v":136.1252,"d":"136.12520"},"C10H16","(-)-2-carene",null,5,null,"Lipids: Prenols","Metacyc",{"$nulls":5},"CPD-8771",{"$nulls":3},"IBVJWOMJGCHRRW-DTWKUNHWSA-N"]
[1439,136.89797,"Ba","Ba2+",null,10.102389592919645,null,null,"KEGG_Metacyc_HMDB",null,null,"C13881",null,"HMDB04142","BA+2",null,37136,null,"XDFCIPNJCBUZJN-UHFFFAOYSA-N"]
[1440,137.02992,"C7H7NS","Thiobenzamide",{"$nulls":3},"Xenobiotics Biodegradation and Metabolism","KEGG","Benzoate degradation via CoA ligation","tbr00632+C16281","C16281",{"$nulls":3},"2227-79-4",null,null,"QIOZLISABUUKJY-UHFFFAOYSA-N"]
[1441,137.03242,"C3H7NO5","2-mononitroglycerol",null,9.309946313449121,null,null,"Metacyc","nitroglycerin degradation",{"$nulls":4},"CPD-146","620-12-2",null,null,"QYZBMMOLPVKAPU-UHFFFAOYSA-N"]
[1442,137.03242,"C3H7NO5","1-mononitroglycerol",null,9.309945900846827,null,null,"Metacyc","nitroglycerin degradation",{"$nulls":4},"CPD-147","624-43-1",null,null,"HXWLJBVVXXBZCM-UHFFFAOYSA-N"]
[1443,137.04768,"C7H7NO2","Anthranilate",null,6.656344718340858,"Trypanocyc_TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Benzoate degradation via hydroxylation__Tryptophan metabolism__Phenylalanine, tyrosine and tryptophan biosynthesis__Carbazole degradation__Benzoate degradation via CoA ligation__Acridone alkaloid biosynthesis","tbr00362+C00108","C00108",null,"HMDB01123","ANTHRANILATE","118-92-3",2757,6018,"RWZYAGGXGHYGMB-UHFFFAOYSA-N"]
[1444,137.04768,"C7H7NO2","4-Aminobenzoate",6.02,7.258769606299337,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","2,4-Dichlorobenzoate degradation__Folate biosynthesis","tbr00623+C00568","C00568",null,"HMDB01392","P-AMINO-BENZOATE","150-13-0",1783,3261,"ALYNCZNDIQEVRV-UHFFFAOYSA-N"]
[1445,137.04768,"C7H7NO2","N-Methylnicotinate",null,16.99216960905185,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Nicotinate and nicotinamide metabolism","tbr00760+C01004","C01004",null,null,"METHYLNICOTINATE","535-83-1",7320,null,"WWNNZCOKKKDOPX-UHFFFAOYSA-N"]
[1446,137.04768,"C7H7NO2","4-Nitrotoluene",null,6.519433711461369,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","4-nitrotoluene degradation I __ 4-nitrotoluene degradation II",null,"C14394",null,null,"CPD-701","99-99-0",34431,null,"ZPTVNYMJQHSSEA-UHFFFAOYSA-N"]
[1447,137.04768,"C7H7NO2","3-Pyridylaceticacid",null,9.797199907762783,null,null,"Metacyc_HMDB","nicotine degradation III __ nicotine degradation II",{"$nulls":3},"HMDB01538","3-PYRIDYLACETIC-ACID",null,null,6308,"WGNUNYPERJMVRM-UHFFFAOYSA-N"]
[1448,137.04768,"C7H7NO2","2-nitrotoluene",null,6.519433711461369,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","2-nitrotoluene degradation",{"$nulls":4},"2-NITROTOLUENE",null,33098,null,"PLAZTCDQAHEYBI-UHFFFAOYSA-N"]
[1449,137.04768,"C7H7NO2","3-nitrotoluene",null,6.519433711461369,null,null,"Metacyc",{"$nulls":5},"3-NITROTOLUENE",null,39931,null,"QZYHIOPPLUPUJF-UHFFFAOYSA-N"]
[1450,137.04768,"C7H7NO2","3-amino-4-hydroxybenzaldehyde",null,8.135456119407298,null,null,"Metacyc",{"$nulls":5},"CPD-7367",{"$nulls":3},"LMGGPKYAWHDOLR-UHFFFAOYSA-N"]
[1451,137.04768,"C7H7NO2","6-methylnicotinate",null,10.864663825299655,null,null,"Metacyc",{"$nulls":5},"CPD-9030",{"$nulls":3},"RZOKQIPOABEQAM-UHFFFAOYSA-M"]
[1452,137.04768,"C7H7NO2","5-methyl-picolinate",null,9.666443792447891,null,null,"Metacyc",{"$nulls":5},"CPD-9149",{"$nulls":3},"HWMYXZFRJDEBKC-UHFFFAOYSA-M"]
[1453,137.04768,"C7H7NO2","salicylaldoxime",null,7.296880088288773,null,null,"Metacyc",{"$nulls":5},"SALICYLALDOXIME",{"$nulls":3},"GFCNBJDXQMZOOC-AATRIKPKSA-N"]
[1454,137.04768,"C7H7NO2","salicylamide",null,6.720647458186225,null,null,"Metacyc",{"$nulls":5},"SAM","65-45-2",null,null,"SKZKKFZAGNVIMN-UHFFFAOYSA-N"]
[1455,137.04768,"C7H7NO2","m-Aminobenzoicacid",null,7.758409231561924,null,null,"HMDB",{"$nulls":4},"HMDB01891",{"$nulls":3},6374,"XFDUHJPVQKIXHO-UHFFFAOYSA-N"]
[1456,137.04823,"C7H8NO2","1-carboxymethylpyridinium",null,18.914100448617162,null,null,"Metacyc",{"$nulls":5},"CPD0-1105",{"$nulls":3},"GJJPLKJBULCRQI-UHFFFAOYSA-N"]
[1457,137.04882,"C4H8FNO3","4-Fluoro-L-threonine",null,16.52089733649624,null,null,"KEGG",null,null,"C15533",{"$nulls":6},"GTFWIYJIEXNAOL-GBXIJSLDSA-N"]
[1458,137.05891,"C6H7N3O","Isoniazid",null,9.895658582936838,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Drug metabolism - other enzymes","tbr00983+C07054","C07054",null,"HMDB12982","ISONIAZIDE","54-85-3",6030,848,"QRXWMOHMRWLFEY-UHFFFAOYSA-N"]
[1459,137.05891,"C6H7N3O","6-aminonicotinamide",null,13.430050259500455,null,null,"Metacyc",{"$nulls":5},"CPD-9571",{"$nulls":3},"ZLWYEPMDOUQDBW-UHFFFAOYSA-N"]
[1460,137.06057,"C4H12NO2P","3-aminopropyl-methyl-phosphinate",null,13.473832839352966,null,null,"Metacyc",{"$nulls":5},"3-AMINOPROPYL-METHYL-PHOSPHINATE",{"$nulls":3},"NHVRIDDXGZPJTJ-UHFFFAOYSA-N"]
[1461,137.08406,"C8H11NO","Tyramine",null,12.922431283284768,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Tyrosine metabolism__Alkaloid biosynthesis I","tbr00350+C00483","C00483",null,"HMDB00306","TYRAMINE","51-67-2",9799,60,"DZGWFCGJZKJUFP-UHFFFAOYSA-N"]
[1462,137.08406,"C8H11NO","N,N-Dimethylaniline N-oxide",null,18.257868502893224,null,null,"KEGG_Metacyc_HMDB",null,null,"C01183",null,"HMDB01466","NN-DIMETHYLANILINE-N-OXIDE",null,7075,6259,"LKQUDAOAMBKKQW-UHFFFAOYSA-N"]
[1463,137.08406,"C8H11NO","Phenylethanolamine",null,14.522977402418196,null,null,"KEGG_Metacyc_HMDB",null,null,"C02735",null,"HMDB01065","PHENYLETHANOLAMINE","7568-93-6",8095,59,"ULSIYEODSMZIPX-UHFFFAOYSA-N"]
[1464,137.08406,"C8H11NO","1-(p-Hydroxyphenyl)ethylamine",null,13.187203955688712,null,null,"KEGG",null,null,"C03473",{"$nulls":6},"CDQPLIAKRDYOCB-UHFFFAOYSA-N"]
[1465,137.08406,"C8H11NO","4-Hydroxy-2,6-dimethylaniline",null,9.53915802846955,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - cytochrome P450","tbr00982+C16570","C16570",{"$nulls":3},"3096-70-6",55545,null,"GCWYXRHXGLFVFE-UHFFFAOYSA-N"]
[1466,137.08406,"C8H11NO","o-tyramine",null,12.922427776287075,null,null,"Metacyc",{"$nulls":5},"CPD-11758"]
[1467,137.08406,"C8H11NO","m-Tyramine",null,12.922430655652242,null,null,"HMDB",{"$nulls":4},"HMDB04989",{"$nulls":3},7240,"GHFGJTVYMNRGBY-UHFFFAOYSA-N"]
[1468,{"v":137.0953,"d":"137.09530"},"C7H11N3","2,4,6-Triaminotoluene",null,19.804900163165165,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Trinitrotoluene degradation","tbr00633+C16400","C16400",{"$nulls":3},"88-02-8",null,null,"YYDRNPOEMZZTPM-UHFFFAOYSA-N"]
[1469,137.93164,"C2H3BrO2","bromoacetate",null,7.726149914051235,null,null,"Metacyc",{"$nulls":5},"BROMOACETATE",{"$nulls":3},"KDPAWGWELVVRCH-UHFFFAOYSA-N"]
[1470,{"v":137.9662,"d":"137.96620"},"C2H7AsO2","Dimethylarsinate",null,8.271319272215948,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","arsenate detoxification I",null,"C07308",null,"HMDB11625","DIMETHYLARSINATE",null,16223,null,"OGGXGZAMXPVRFZ-UHFFFAOYSA-N"]
[1471,137.99868,"C3H6O4S","3-sulfopropanal",null,11.710902865032011,null,null,"Metacyc",{"$nulls":5},"CPD-11726"]
[1472,137.99868,"C3H6O4S","2-oxopropane sulfonate",null,11.067958510927923,null,null,"Metacyc",{"$nulls":5},"CPD-8874",{"$nulls":3},"ZYKVCFGIFGTEPR-UHFFFAOYSA-M"]
[1473,{"v":138.0082,"d":"138.00820"},"C3H7O4P","Phosphonomycin",null,10.976067543115317,null,"Amino Acid Metabolism","KEGG_Metacyc","Aminophosphonate metabolism","tbr00440+C06454","C06454",null,null,"CPD0-1113","23155-02-4",null,2963,"YMDXZJFXQJVXBF-STHAYSLISA-N"]
[1474,{"v":138.0082,"d":"138.00820"},"C3H7O4P","acetonylphosphonate",null,10.837183301131898,null,null,"Metacyc",{"$nulls":5},"CPD-8873",{"$nulls":3},"DVSHXLWNRCEDCW-UHFFFAOYSA-M"]
[1475,{"v":138.0082,"d":"138.00820"},"C3H7O4P","methyl-acetylphosphonate",null,10.843706020716446,null,null,"Metacyc",{"$nulls":5},"METHYL-ACETYLPHOSPHONATE",{"$nulls":3},"QECABVMKPMRCRZ-UHFFFAOYSA-M"]
[1476,138.01778,"C4H2N4O2","5-Diazouracil",null,9.000129168341509,null,null,"KEGG",null,null,"C14480",{"$nulls":3},"2435-76-9",null,null,"VEOLNAAQJHGJPM-UHFFFAOYSA-N"]
[1477,{"v":138.0317,"d":"138.03170"},"C7H6O3","4-Hydroxybenzoate",null,6.609844481342886,"Trypanocyc_TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc_HMDB","Ubiquinone biosynthesis__Phenylalanine metabolism__Benzoate degradation via hydroxylation__Bisphenol A degradation__Toluene and xylene degradation__2,4-Dichlorobenzoate degradation__Benzoate degradation via CoA ligation","tbr00130+C00156","C00156",null,"HMDB00500","4-hydroxybenzoate","99-96-7",1858,5486,"FJKROLUGYXJWQN-UHFFFAOYSA-N"]
[1478,{"v":138.0317,"d":"138.03170"},"C7H6O3","Salicylate",null,6.465359631157069,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","1- and 2-Methylnaphthalene degradation__Naphthalene and anthracene degradation__Fluorene degradation__Biosynthesis of siderophore group nonribosomal peptides","tbr00624+C00805","C00805",null,"HMDB01895","CPD-110","69-72-7",9006,616,"YGSDEFSMJLZEOE-UHFFFAOYSA-N"]
[1481,{"v":138.0317,"d":"138.03170"},"C7H6O3","Gentisate aldehyde",null,6.332738539121404,"TBR","Amino Acid Metabolism","KEGG_HMDB","Tyrosine metabolism","tbr00350+C05585","C05585",null,"HMDB04062",null,null,5322,null,"CLFRCXCBWIQVRN-UHFFFAOYSA-N"]
[1479,{"v":138.0317,"d":"138.03170"},"C7H6O3","3-Hydroxybenzoate",null,6.617352812789171,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Benzoate degradation via hydroxylation__Toluene and xylene degradation__2,4-Dichlorobenzoate degradation","tbr00362+C00587","C00587",null,"HMDB02466","3-HYDROXYBENZOATE","99-06-9",1538,6690,"IJFXRHURBJZNAO-UHFFFAOYSA-N"]
[1480,{"v":138.0317,"d":"138.03170"},"C7H6O3","protocatechualdehyde",null,6.781096313338369,null,null,"KEGG_Metacyc","vanilla biosynthesis",null,"C16700",null,null,"CPD-7616",null,50205,null,"IBGBGRVKPALMCQ-UHFFFAOYSA-N"]
[1482,{"v":138.0317,"d":"138.03170"},"C7H6O3","Sesamol",null,6.756495912540237,null,null,"KEGG",null,null,"C10832",{"$nulls":3},"533-31-3",null,null,"LUSZGTFNYDARNI-UHFFFAOYSA-N"]
[1483,{"v":138.0317,"d":"138.03170"},"C7H6O3","2-hydroxy-5-methylquinone",null,7.063162663538151,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","2,4-dinitrotoluene degradation",{"$nulls":4},"CPD-9135",{"$nulls":3},"BMBZVGUSOUAIMK-UHFFFAOYSA-M"]
[1484,138.03506,"C4H10O3S","1-butanesulfonate",null,8.777354490578027,null,null,"Metacyc",{"$nulls":5},"CPD-3744",{"$nulls":3},"QDHFHIQKOVNCNC-UHFFFAOYSA-M"]
[1485,138.04293,"C6H6N2O2","Urocanate",null,10.485808078418824,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Histidine metabolism","tbr00340+C00785","C00785",null,"HMDB00301","UROCANATE","104-98-3",9899,298,"LOIYMIARKYCTBW-OWOJBTEDSA-N"]
[1486,138.04293,"C6H6N2O2","4-Nitroaniline",null,7.693988262244598,null,null,"KEGG_Metacyc",null,null,"C02126",null,null,"4-NITROANILINE","100-01-6",1910,null,"TYMLOMAKGOJONV-UHFFFAOYSA-N"]
[1487,138.04293,"C6H6N2O2","NicotinamideN-oxide",null,11.723179665805617,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB02730","CPD0-2083","1986-81-8",null,1503,"USSFUVKEHXDAPM-UHFFFAOYSA-N"]
[1488,138.05032,"C8H10S","4-methylthiotoluene",null,5.553916991546121,null,null,"Metacyc",{"$nulls":5},"CPD-7698","623-13-2",null,null,"VHILIAIEEYLJNA-UHFFFAOYSA-N"]
[1489,138.05415,"C5H6N4O","8-Hydroxypurine",null,10.20006339644987,null,"Nucleotide Metabolism","Metacyc_HMDB","purine degradation II (anaerobic)",{"$nulls":3},"HMDB12182","CPD-9017",{"$nulls":3},"GIKQOZJNGHZXSN-UHFFFAOYSA-N"]
[1490,138.06808,"C8H10O2","4-Hydroxyphenylethanol",null,6.531211240957514,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Tyrosine metabolism","tbr00350+C06044","C06044",null,"HMDB04284","CPD3O-4151","501-94-0",1879,7044,"YCCILVSKPBXVIP-UHFFFAOYSA-N"]
[1491,138.06808,"C8H10O2","3-Ethylcatechol",null,5.988657148408827,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Ethylbenzene degradation","tbr00642+C06728","C06728",null,null,"3-ETHYLCATECHOL","933-99-3",1500,null,"UUCQGNWZASKXNN-UHFFFAOYSA-N"]
[1493,138.06808,"C8H10O2","Styrene cis-glycol",null,7.547662968878914,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG","Styrene degradation","tbr00643+C07084","C07084",{"$nulls":4},9297,null,"VQKKVCTZENPFCZ-UHFFFAOYSA-N"]
[1492,138.06808,"C8H10O2","1-(4'-Hydroxyphenyl)ethanol",null,6.606323783232875,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Bisphenol A degradation","tbr00363+C13638","C13638",null,null,"CPD-10597","2380-91-8",31042,null,"PMRFBLQVGJNGLU-UHFFFAOYSA-N"]
[1494,138.06808,"C8H10O2","3-Methoxybenzyl alcohol",null,6.585876542097508,null,null,"KEGG",null,null,"C03352",{"$nulls":3},"6971-51-3",null,null,"IIGNZLVHOZEOPV-UHFFFAOYSA-N"]
[1495,138.06808,"C8H10O2","3-methoxy 5 hydroxytoluene",null,6.115727143866604,null,null,"Metacyc",{"$nulls":5},"CPD-9501",{"$nulls":3},"NOTCZLKDULMKBR-UHFFFAOYSA-N"]
[1496,138.07931,"C7H10N2O","4-Hydroxymethylphenylhydrazine",null,11.378311959381517,null,null,"KEGG_Metacyc",null,null,"C03994",null,null,"4-HYDROXYMETHYLPHENYLHYDRAZINE",null,1871,null,"BBJOGQWGYPHPCA-UHFFFAOYSA-N"]
[1497,138.07931,"C7H10N2O","ProPAM",null,12.74554051216853,null,null,"KEGG",null,null,"C11765",{"$nulls":3},"57619-23-5",null,null,"ZWDNKJLSSOTOJV-SOFGYWHQSA-N"]
[1498,138.09055,"C6H10N4","Pentylenetetrazole",null,7.276701984010423,null,"Xenobiotics Drugs etc","KEGG",null,null,"C13692",{"$nulls":3},"54-95-5",null,null,"CWRVKFFCRWGWCS-UHFFFAOYSA-N"]
[1500,138.10447,"C9H14O","3,6-Nonadienal",null,5.5114427991406405,"TBR","Lipids: Fatty Acyls","KEGG_Metacyc","alpha-Linolenic acid metabolism","tbr00592+C16323","C16323",null,null,"CPD-8685",{"$nulls":3},"FIDBXHOCOXRPRO-CWWKMNTPSA-N"]
[1499,138.10447,"C9H14O","Nona-2,6-dienal",null,5.371207243566161,null,"Lipids: Fatty Acyls","KEGG_Lipidmaps","Fatty aldehydes",null,"C08499","LMFA06000046",null,null,"557-48-2",7610,null,"HZYHMHHBBBSGHB-ODYTWBPASA-N"]
[1501,138.10447,"C9H14O","[FA (9:2)] 2,4-nonadienal",null,5.37120724532628,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000045",{"$nulls":5},"ZHHYXNZJDGDGPJ-BSWSSELBSA-N"]
[1502,138.10447,"C9H14O","[FA (9:2)] 3,6-nonadienal",null,5.511442799139088,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000047",{"$nulls":5},"FIDBXHOCOXRPRO-FZWLCVONSA-N"]
[1503,138.10447,"C9H14O","[FA (9:2)] 5,7-nonadienal",null,5.511442799143067,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000048",{"$nulls":5},"XBRSZJRHOMYFTA-MQQKCMAXSA-N"]
[1504,138.10447,"C9H14O","[FA (9:2)] 6,8-nonadienal",null,5.394352419182758,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000049",{"$nulls":5},"KFCWBYVPPYORPI-ONEGZZNKSA-N"]
[1505,138.10447,"C9H14O","Isophorone",null,6.052101811733481,null,null,"KEGG",null,null,"C14743",{"$nulls":3},"78-59-1",null,null,"HJOVHMDZYOCNQW-UHFFFAOYSA-N"]
[1506,138.10447,"C9H14O","&alpha;-fenchocamphorone",null,6.237632632811666,null,null,"Metacyc",{"$nulls":5},"CPD-12224"]
[1508,139.02694,"C6H5NO3","4-Nitrophenol",null,7.197261242498813,"Trypanocyc","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","gamma-Hexachlorocyclohexane degradation","tbr00361+C00870","C00870",null,"HMDB01232","P-NITROPHENOL","100-02-7",1913,4100,"BTJIUGUIPKRLHP-UHFFFAOYSA-N"]
[1507,139.02694,"C6H5NO3","6-Hydroxynicotinate",null,7.121719466768215,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc_HMDB","Nicotinate and nicotinamide metabolism","tbr00760+C01020","C01020",null,"HMDB02658","6-HYDROXY-NICOTINATE","5006-66-6",2200,3264,"BLHCMGRVFXRYRN-UHFFFAOYSA-N"]
[1509,139.02694,"C6H5NO3","2-Nitrophenol",null,7.19693361899636,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","2-nitrophenol degradation",null,"C01988",null,null,"CPD-258","88-75-5",1225,null,"IQUPABOKLQSFBK-UHFFFAOYSA-N"]
[1510,139.02694,"C6H5NO3","3-Nitrophenol",null,7.1973657728637415,null,null,"KEGG_Metacyc",null,null,"C14418",null,null,"CPD-9127","554-84-7",34346,null,"RTZZCYNQPHTPPL-UHFFFAOYSA-N"]
[1511,139.02694,"C6H5NO3","nicotinic acid N-oxide",null,11.071606224434424,null,null,"Metacyc",{"$nulls":5},"CPD0-2082",{"$nulls":3},"FJCFFCXMEXZEIM-UHFFFAOYSA-N"]
[1512,139.02694,"C6H5NO3","picolinic acid-N-oxide",null,16.693610830582017,null,null,"Metacyc","Glycerophosphoinositols",{"$nulls":4},"CPD0-2088"]
[1513,139.02694,"C6H5NO3","3-Hydroxypicolinic acid",null,10.338057265680812,null,null,"HMDB",{"$nulls":4},"HMDB13188",null,"874-24-8",null,null,"BRARRAHGNDUELT-UHFFFAOYSA-N"]
[1514,139.03032,"C3H9NO3S","3-Aminopropanesulfonate",null,13.652198104899405,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C03349",null,null,"CPD-11725","3687-18-1",null,null,"SNKZJIOFVMKAOJ-UHFFFAOYSA-N"]
[1515,139.03818,"C5H5N3O2","2-amino-4-carboxypyrimidine",null,7.936438619866012,null,null,"Metacyc","lathyrine biosynthesis",{"$nulls":4},"2-AMINO-4-CARBOXYPYRIMIDINE",{"$nulls":3},"GKFPFLBDQJVJIH-UHFFFAOYSA-M"]
[1516,139.03818,"C5H5N3O2","5-Hydroxypyrazinamide",null,9.543294470765485,null,null,"HMDB",{"$nulls":4},"HMDB01978",null,"98-96-4",8656,6413,"XENWQEOTDAQROM-UHFFFAOYSA-N"]
[1517,139.03983,"C3H10NO3P","N-Monomethyl-2-aminoethylphosphonate",null,13.710368234953112,null,"Amino Acid Metabolism","KEGG","Aminophosphonate metabolism","tbr00440+C05679","C05679",{"$nulls":6},"KMMKKNKMHUQJAW-UHFFFAOYSA-N"]
[1518,139.03983,"C3H10NO3P","3-aminopropylphosphonate",null,14.2372738032428,null,null,"Metacyc",{"$nulls":5},"CPD0-1077",{"$nulls":3},"GSZQTIFGANBTNF-UHFFFAOYSA-N"]
[1519,139.06333,"C7H9NO2","Gabaculine",null,16.093827198907494,null,null,"KEGG_Metacyc",null,null,"C12110",null,null,"CPD0-1467","87980-11-8",null,null,"KFNRJXCQEJIBER-UHFFFAOYSA-N"]
[1520,139.06333,"C7H9NO2","3,4-dihydroxybenzylamine",null,15.348170868731463,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB12153","CPD-7667",{"$nulls":3},"YFMPSMITLLBENU-UHFFFAOYSA-O"]
[1521,139.06333,"C7H9NO2","Trigonelline",null,15.259753539889047,null,null,"HMDB",{"$nulls":4},"HMDB00875",null,"535-83-1",7320,273,"YCABHAGDPZAUBJ-UHFFFAOYSA-N"]
[1522,139.07456,"C6H9N3O","L-Histidinal",null,20.17397219993388,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Histidine metabolism","tbr00340+C01929","C01929",null,"HMDB12234","HISTIDINAL",{"$nulls":3},"VYOIELONWKIZJS-YFKPBYRVSA-N"]
[1523,139.07456,"C6H9N3O","4-Amino-5-hydroxymethyl-2-methylpyrimidine",null,14.232228978114343,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Thiamine metabolism","tbr00730+C01279","C01279",null,null,"HMP","73-67-6",1781,3265,"VUTBELPREDJDDH-UHFFFAOYSA-N"]
[1524,139.07456,"C6H9N3O","3-ethylcytosine",null,10.173485943237992,null,null,"Metacyc",{"$nulls":5},"CPD0-1929"]
[1525,139.09971,"C8H13NO","Tropinone",null,16.32869306050373,"TBR","Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Alkaloid biosynthesis II","tbr00960+C00783","C00783",null,null,"TROPINONE","532-24-1",9760,null,"QQXLDOJGLXJCSE-UHFFFAOYSA-N"]
[1526,139.09971,"C8H13NO","Supinidine",null,18.278709376921594,null,null,"KEGG",null,null,"C10400",{"$nulls":3},"551-59-7",null,null,"XMJAZPFSQQKHEG-QMMMGPOBSA-N"]
[1527,{"v":139.1361,"d":"139.13610"},"C9H17N","Pinidine",null,11.202692685305244,null,null,"KEGG","Glycerophosphoinositols",null,"C10165",{"$nulls":3},"501-02-0",8217,null,"CXQRNYIKPJXYLU-ZHBVTVBMSA-N"]
[1528,139.94547,"CH5AsO3","Methylarsonate",null,9.099010342281488,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","arsenate detoxification I",null,"C07294",null,"HMDB12258","METHYLARSONATE",null,33409,null,"QYPPRTNMGCREIM-UHFFFAOYSA-N"]
[1529,139.97795,"C2H4O5S","Sulfoacetate",null,12.655884303905793,null,"Amino Acid Metabolism","KEGG_Metacyc","Taurine and hypotaurine metabolism","tbr00430+C14179","C14179",null,null,"CPD-10246","123-43-3",34987,null,"AGGIJOLULBJGTQ-UHFFFAOYSA-N"]
[1530,139.98746,"C2H5O5P","Acetyl phosphate",null,12.903658827087103,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Taurine and hypotaurine metabolism__Pyruvate metabolism","tbr00430+C00227","C00227",null,"HMDB01494","ACETYL-P","19926-71-7",2407,6278,"LIPOUNRJVLNBCD-UHFFFAOYSA-N"]
[1531,139.98746,"C2H5O5P","Phosphonoacetate",null,9.835439377678062,null,"Amino Acid Metabolism","KEGG_Metacyc_HMDB","Aminophosphonate metabolism","tbr00440+C05682","C05682",null,"HMDB04110","CPD-764","4408-78-0",8156,7018,"XUYJLQHKOGNDPB-UHFFFAOYSA-N"]
[1532,140.00289,"C7H5OCl","4-Chlorobenzaldehyde",null,5.939777403071194,null,"Xenobiotics Biodegradation and Metabolism","KEGG","1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane (DDT) degradation","tbr00351+C06648","C06648",{"$nulls":3},"104-88-1",null,null,"AVPYQKSLYISFPO-UHFFFAOYSA-N"]
[1533,140.00289,"C7H5OCl","3-chlorobenzaldehyde",null,5.939777403071693,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","3-chlorotoluene degradation II",{"$nulls":4},"CPD-10660",{"$nulls":3},"SRWILAKSARHZPR-UHFFFAOYSA-N"]
[1534,140.01096,"C6H4O4","cis-4-Carboxymethylenebut-2-en-4-olide",null,7.766284962246445,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","1,4-Dichlorobenzene degradation","tbr00627+C04431","C04431",null,null,"4-CARBOXYMETHYLENEBUT-2-EN-4-OLIDE","73237-79-3",10478,null,"AYFXPGXAZMFWNH-ONEGZZNKSA-N"]
[1535,140.01096,"C6H4O4","trans-4-Carboxymethylenebut-2-en-4-olide",null,7.766284962246445,null,"Xenobiotics Biodegradation and Metabolism","KEGG","gamma-Hexachlorocyclohexane degradation","tbr00361+C12838","C12838",{"$nulls":4},32358,null,"AYFXPGXAZMFWNH-ARJAWSKDSA-N"]
[1536,140.01096,"C6H4O4","trans-dienelactone",null,7.698086258053939,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","3-chlorocatechol degradation",{"$nulls":4},"CPD-10608",{"$nulls":3},"AYFXPGXAZMFWNH-ARJAWSKDSA-M"]
[1537,140.02219,"C5H4N2O3","2-hydroxy-4-carboxypyrimidine",null,7.384260702146362,null,null,"Metacyc","lathyrine biosynthesis",{"$nulls":4},"2-HYDROXY-4-CARBOXYPYRIMIDINE",{"$nulls":3},"OEPPJKDEBZBNNG-UHFFFAOYSA-M"]
[1538,140.02385,"C3H9O4P","2-Hydroxypropylphosphonate",null,11.52136597563021,null,"Amino Acid Metabolism","KEGG_Metacyc","Aminophosphonate metabolism","tbr00440+C06452","C06452",null,null,"CPD-9465",{"$nulls":3},"ZFVCONUOLQASEW-UHFFFAOYSA-N"]
[1539,140.02736,"C7H5FO2","2-Fluorobenzoate",null,6.365904801491498,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Fluorobenzoate degradation","tbr00364+C02359","C02359",null,null,"2-FLUOROBENZOATE","445-29-4",1096,null,"NSTREUWFTAOOKS-UHFFFAOYSA-N"]
[1540,140.02736,"C7H5FO2","4-Fluorobenzoate",null,6.271742931428964,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Fluorobenzoate degradation","tbr00364+C02371","C02371",null,null,"4-FLUOROBENZOATE","456-22-4",1828,null,"BBYDXOIZLAWGSL-UHFFFAOYSA-N"]
[1541,140.02736,"C7H5FO2","3-Fluorobenzoate",null,6.304274538246119,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG","Fluorobenzoate degradation","tbr00364+C02364","C02364",{"$nulls":3},"455-38-9",1504,null,"MXNBDFWNYRNIBH-UHFFFAOYSA-N"]
[1542,140.02959,"C7H8OS","methyl phenyl sulfoxide",null,6.974075250380338,null,null,"Metacyc",{"$nulls":5},"CPD0-2090",{"$nulls":3},"JXTGICXCHWMCPM-UHFFFAOYSA-N"]
[1543,140.04025,"C4H10FO2P","Sarin",null,6.743675792722747,null,null,"KEGG",null,null,"C11764",{"$nulls":3},"107-44-8",null,null,"DYAHQFWOVKZOOW-UHFFFAOYSA-N"]
[1544,140.04735,"C7H8O3","2,3,5-Trihydroxytoluene",null,6.634047480040403,null,null,"KEGG_Metacyc","orcinol degradation",null,"C03338",null,null,"CPD-616",null,866,null,"GIGNQZIJYUEWTI-UHFFFAOYSA-N"]
[1545,140.04735,"C7H8O3","Gentisyl alcohol",null,7.219375730744516,null,null,"KEGG",null,null,"C10792",{"$nulls":3},"495-08-9",null,null,"PUZSUVGRVHEUQO-UHFFFAOYSA-N"]
[1546,140.04735,"C7H8O3","4-Hydroxymethylcatechol",null,7.219375494869529,null,"Xenobiotics Biodegradation and Metabolism","KEGG","1- and 2-Methylnaphthalene degradation","tbr00624+C14110","C14110",{"$nulls":3},"3897-89-0",null,null,"PCYGLFXKCBFGPC-UHFFFAOYSA-N"]
[1547,140.04735,"C7H8O3","2,4,6-Trihydroxytoluene",null,6.634046550034654,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Trinitrotoluene degradation","tbr00633+C16401","C16401",{"$nulls":3},"88-03-9",null,null,"BPHYZRNTQNPLFI-UHFFFAOYSA-N"]
[1548,140.04735,"C7H8O3","(2E)-2-ethylidene-4-hydroxy-5-methyl-3(2H)-furanone",null,7.365187546353852,null,null,"Metacyc","furaneol biosynthesis",{"$nulls":4},"CPD-10206",{"$nulls":3},"CWXWDRXNERDGHE-HWKANZROSA-M"]
[1549,140.04735,"C7H8O3","2,4,5-trihydroxytoluene",null,6.634047574490507,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","2,4-dinitrotoluene degradation",{"$nulls":4},"CPD-9136",{"$nulls":3},"QKGQHTCUNGPCIA-UHFFFAOYSA-N"]
[1550,140.04735,"C7H8O3","3,5-dihydroxyanisole",null,6.685032138248362,null,"Biosynthesis of Secondary Metabolites","Metacyc","1,3,5-trimethoxybenzene biosynthesis",{"$nulls":4},"CPD-9494",{"$nulls":3},"HDVRLUFGYQYLFJ-UHFFFAOYSA-N"]
[1551,140.04735,"C7H8O3","beta-methylenecyclopropyl pyruvate",null,6.582437753842071,null,null,"Metacyc","hypoglycin biosynthesis",{"$nulls":4},"CPD-9739",{"$nulls":3},"IKTGVEIOCJLOFU-UHFFFAOYSA-M"]
[1552,140.05858,"C6H8N2O2","Methylimidazoleacetic acid",null,10.667696936589103,"TBR","Amino Acid Metabolism","KEGG_HMDB","Histidine metabolism","tbr00340+C05828","C05828",null,"HMDB02820",null,"2625-49-2",null,3774,"ZHCKPJGJQOPTLB-UHFFFAOYSA-N"]
[1553,140.05858,"C6H8N2O2","4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol",null,20.655547796322043,null,"Xenobiotics Drugs etc","KEGG",null,null,"C13693",{"$nulls":3},"64603-91-4",null,null,"ZXRVKCBLGJOCEE-UHFFFAOYSA-N"]
[1554,140.05858,"C6H8N2O2","N3-methylthymine",null,8.169500560696706,null,null,"Metacyc",{"$nulls":5},"CPD0-1930"]
[1555,140.05858,"C6H8N2O2","imidazole propionate",null,10.002843923258753,null,null,"Metacyc",{"$nulls":5},"IMIDAZOLE-PROPIONATE",{"$nulls":3},"VSFNAZLYGOOSEY-UHFFFAOYSA-M"]
[1556,140.05858,"C6H8N2O2","1-3-Dimethyluracil",null,8.294252814007283,null,null,"HMDB",{"$nulls":4},"HMDB02144",{"$nulls":4},"JSDBKAHWADVXFU-UHFFFAOYSA-N"]
[1557,140.05858,"C6H8N2O2","Imidazolepropionicacid",null,10.253098377469588,null,null,"HMDB",{"$nulls":4},"HMDB02271",{"$nulls":3},6585,"ZCKYOWGFRHAZIQ-UHFFFAOYSA-N"]
[1558,140.05858,"C6H8N2O2","Pi-Methylimidazoleaceticacid",null,10.670663896751687,null,null,"HMDB","Glycerophosphoinositols",{"$nulls":3},"HMDB04988",{"$nulls":3},7239,"UJCGYTCAMOHYCG-UHFFFAOYSA-N"]
[1559,140.08373,"C8H12O2","cis-1,2-Dihydro-3-ethylcatechol",null,7.271160415730509,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Ethylbenzene degradation","tbr00642+C06727","C06727",null,null,"CIS-12-DIHYDRO-3-ETHYLCATECHOL","66008-19-3",10456,null,"BACDCBUEYBFLFV-JGVFFNPUSA-N"]
[1560,140.08373,"C8H12O2","2-Methyl-6-oxohepta-2,4-dienal",null,6.636649504188252,null,null,"KEGG_Metacyc",null,null,"C11480",null,null,"CPD-10732",null,1283,null,"FDZCRHSDRBSPBW-HJIKTHEYSA-N"]
[1561,140.08373,"C8H12O2","7-hydroxy-6-methylhepta-3,5-dienal",null,6.754664414832684,null,null,"KEGG_Metacyc",null,null,"C18011",null,null,"CPD-10731",{"$nulls":3},"ARBHCEGTLUXZRX-YNRRLODASA-N"]
[1562,140.08373,"C8H12O2","[FA (8:2)] 4Z,7-octadienoic acid",null,5.6345163203084345,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030441",{"$nulls":5},"DANMCTRTXMRTRY-PLNGDYQASA-N"]
[1563,140.08373,"C8H12O2","[FA (8:2)] 5,7-octadienoic acid",null,5.634563439667147,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030442",{"$nulls":5},"TXORZOOFFDVXQY-ONEGZZNKSA-N"]
[1564,140.08373,"C8H12O2","[FA (8:0)] 2-octynoic acid",null,5.371155198164327,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030577",{"$nulls":5},"BQDKCWCMDBMLEH-UHFFFAOYSA-N"]
[1565,140.08373,"C8H12O2","[FA (8:0)] 7-octynoic acid",null,5.735142142625177,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030578",{"$nulls":5},"WJBHDZBQZOMDFF-UHFFFAOYSA-N"]
[1566,140.08373,"C8H12O2","[FA (8:1/2:0)] 2-octenedial",null,5.960571702766908,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000037",{"$nulls":5},"DZYVOBZUVXUJJG-HWKANZROSA-N"]
[1567,140.08373,"C8H12O2","[FA (8:1/2:0)] 4-octenedial",null,6.161082503353759,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000038",{"$nulls":5},"IPKANKUZIOETCW-OWOJBTEDSA-N"]
[1568,140.08373,"C8H12O2","cis-ethylbenzene dihydrodiol",null,7.271160459278183,null,null,"Metacyc",{"$nulls":5},"CPD-8823",{"$nulls":3},"SIYDUPATYRMKPW-SFYZADRCSA-N"]
[1569,140.12012,"C9H16O","[FA (9:1)] 3-nonenal",null,5.285677481486813,null,"Lipids: Fatty Acyls","Metacyc_Lipidmaps","Fatty aldehydes",null,null,"LMFA06000042",null,"C-3-NONENAL",{"$nulls":3},"YXEAENVLZOODMT-VOTSOKGWSA-N"]
[1570,140.12012,"C9H16O","[FA (9:1)] 2-nonenal",null,5.166389013535249,null,"Lipids: Fatty Acyls","Metacyc_Lipidmaps","Fatty aldehydes",null,null,"LMFA06000041",null,"T-2-NONENAL-CMPD",null,546197,null,"BSAIUMLZVGUGKX-BQYQJAHWSA-N"]
[1571,140.12012,"C9H16O","[FA (9:1)] 3Z-nonenal",null,5,null,"Lipids: Fatty Acyls","Metacyc_Lipidmaps","Fatty aldehydes",null,null,"LMFA06000113",null,"CPD-8684",{"$nulls":3},"YXEAENVLZOODMT-SREVYHEPSA-N"]
[1572,140.12012,"C9H16O","[FA (9:1)] 4-nonenal",null,5.285677481488728,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000043",{"$nulls":5},"QPULDJYQYDGZEI-AATRIKPKSA-N"]
[1573,140.12012,"C9H16O","[FA (9:1)] 6-nonenal",null,5.285677481488975,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000044",{"$nulls":5},"RTNPCOBSXBGDMO-ONEGZZNKSA-N"]
[1574,140.12012,"C9H16O","3,5,5-trimethylcyclohex-2-en-1-ol",null,6.330929984107131,null,null,"Metacyc",{"$nulls":5},"CPD-10089",{"$nulls":3},"LDRWAWZXDDBHTG-UHFFFAOYSA-N"]
[1575,140.92399,"Na2O4S","sodium sulfate(aq)",null,8.309316760866444,null,null,"KEGG_Metacyc",null,null,"C13199",null,null,"NA2SO4",null,32149,null,"PMZURENOXWZQFD-UHFFFAOYSA-L"]
[1576,140.98271,"CH4NO5P","Carbamoyl phosphate",null,14.111245305825074,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__Purine metabolism__Pyrimidine metabolism__Glutamate metabolism__Nitrogen metabolism","tbr00330+C00169","C00169",null,"HMDB01096","CARBAMOYL-P","590-55-6",3389,3266,"FFQKYPRQEYGKAF-UHFFFAOYSA-N"]
[1577,140.99814,"C6H4ClNO","1-chloro-4-nitrosobenzene",null,5.766926684207286,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","1-chloro-4-nitrobenzene degradation",{"$nulls":4},"CPD-9155",{"$nulls":3},"IEYSGPZUULPJPQ-UHFFFAOYSA-N"]
[1578,141.00621,"C5H3NO4","5-Nitrofurfural",null,7.69109074723189,null,null,"KEGG",null,null,"C14281",{"$nulls":3},"698-63-5",null,null,"SXINBFXPADXIEY-UHFFFAOYSA-N"]
[1579,141.01121,"C4H9NCl2","Nornitrogen mustard",null,11.994541618693361,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - cytochrome P450","tbr00982+C16552","C16552",{"$nulls":3},"334-22-5",null,null,"TXFLGZOGNOOEFZ-UHFFFAOYSA-N"]
[1580,{"v":141.0191,"d":"141.01910"},"C2H8NO4P","Ethanolamine phosphate",19.7,16.432212123659326,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Glycerophospholipid metabolism__Sphingolipid metabolism","tbr00260+C00346","C00346",null,"HMDB00224","PHOSPHORYL-ETHANOLAMINE","1071-23-4",4881,54,"SUHOOTKUPISOBE-UHFFFAOYSA-N"]
[1581,{"v":141.0191,"d":"141.01910"},"C2H8NO4P","1-Hydroxy-2-aminoethylphosphonate",null,16.086020037097548,null,"Amino Acid Metabolism","KEGG","Aminophosphonate metabolism","tbr00440+C05678","C05678",{"$nulls":6},"RTTXIBKRJFIBBG-UHFFFAOYSA-N"]
[1582,141.04259,"C6H7NO3","2-Aminomuconate semialdehyde",null,14.8628054683502,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Tryptophan metabolism__Naphthalene and anthracene degradation","tbr00380+C03824","C03824",null,"HMDB01280","2-AMINOMUCONATE_SEMIALDEHYDE",null,1022,6133,"QCGTZPZKJPTAEP-REDYYMJGSA-N"]
[1583,141.04259,"C6H7NO3","6-oxo-1,4,5,6-tetrahydronicotinate",null,8.589332068049035,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Nicotinate and nicotinamide metabolism","tbr00760+C04226","C04226",null,null,"CPD-283",null,533,null,"SDKCWSUZEUBWLP-UHFFFAOYSA-N"]
[1584,141.04259,"C6H7NO3","Gentianaine",null,8.755852804438376,null,null,"KEGG",null,null,"C09960",{"$nulls":3},"58213-76-6",null,null,"JCVFDMOXFXJTSJ-ONEGZZNKSA-N"]
[1585,141.04259,"C6H7NO3","2,5,6-trihydroxy-3-methylpyridine",null,6.656192064285831,null,null,"Metacyc","3-methylquinoline degradation",{"$nulls":4},"CPD-984",{"$nulls":3},"FRJPMPHSBXEJSF-UHFFFAOYSA-N"]
[1586,141.07898,"C7H11NO2","L-Hypoglycin",null,12.265467514996809,null,null,"KEGG_Metacyc","hypoglycin biosynthesis",null,"C08287",null,null,"CPD-9699","156-56-9",null,null,"OOJZCXFXPZGUBJ-WDSKDSINSA-N"]
[1587,141.07898,"C7H11NO2","Ethosuximide",null,7.157278897831555,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07505",{"$nulls":3},"77-67-8",null,null,"HAPOVYFOVVWLRS-UHFFFAOYSA-N"]
[1588,141.07898,"C7H11NO2","Arecaidine",null,15.611763074487698,null,null,"KEGG",null,null,"C10128",{"$nulls":3},"499-04-7",null,null,"DNJFTXKSFAMXQF-UHFFFAOYSA-N"]
[1589,141.09021,"C6H11N3O","L-Histidinol",null,35.494524723997614,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Histidine metabolism","tbr00340+C00860","C00860",null,"HMDB03431","HISTIDINOL","501-28-0",6241,3267,"ZQISRDCJNBUVMM-YFKPBYRVSA-N"]
[1590,141.11536,"C8H15NO","Hygrine",null,14.838653917671415,"TBR","Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Alkaloid biosynthesis II","tbr00960+C06179","C06179",null,null,"CPD-7995","496-49-1",5820,3268,"ADKXZIOQKHHDNQ-MRVPVSSYSA-N"]
[1591,141.11536,"C8H15NO","Crotono-betaine",null,14.785682167424849,"TBR",null,"KEGG_Metacyc",null,null,"C11458",null,null,"CROTONO-BETAINE","927-89-9",17237,null,"LPHLEOXDGOXACA-AATRIKPKSA-N"]
[1594,141.11536,"C8H15NO","Pelletierine",null,14.105358452470965,"TBR","Biosynthesis of Secondary Metabolites","KEGG","Alkaloid biosynthesis II","tbr00960+C06182","C06182",{"$nulls":6},"JEIZLWNUBXHADF-UHFFFAOYSA-N"]
[1592,141.11536,"C8H15NO","Pseudotropine",null,19.024070828366387,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Alkaloid biosynthesis II","tbr00960+C02066","C02066",null,null,"PSEUDOTROPINE","135-97-7",8609,null,"CYHOMWAPJJPNMW-RNLVFQAGSA-O"]
[1593,141.11536,"C8H15NO","tropine",null,26.973880261951415,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Alkaloid biosynthesis II","tbr00960+C00729","C00729",null,null,"TROPINE","120-29-6",15884,null,"CYHOMWAPJJPNMW-DHBOJHSNSA-O"]
[1595,141.11536,"C8H15NO","Physoperuvine",null,15.809736513899239,null,null,"KEGG",null,null,"C10864",{"$nulls":3},"60723-27-5",null,null,"BKWVNPXVPQOROM-UHFFFAOYSA-N"]
[1596,141.11536,"C8H15NO","(-)-Hygrine",null,14.838653917671415,null,null,"KEGG",null,null,"C11359",{"$nulls":3},"65941-22-2",92,null,"ADKXZIOQKHHDNQ-QMMMGPOBSA-N"]
[1597,141.11536,"C8H15NO","Trachelanthamidine",null,18.086940735410995,null,"Biosynthesis of Secondary Metabolites","KEGG","Alkaloid biosynthesis II","tbr00960+C12440","C12440",{"$nulls":3},"526-64-7",null,null,"LOFDEIYZIAVXHE-YUMQZZPRSA-N"]
[1598,141.11536,"C8H15NO","conhydrinone",null,12.545155880902058,null,null,"Metacyc","gamma-coniciene and coniine biosynthesis",{"$nulls":4},"CPD-9427",{"$nulls":3},"FDOBDBWYWMTMKT-UHFFFAOYSA-O"]
[1599,141.15175,"C9H19N","(+)-N-Methylconiine",null,10.806595941792093,null,null,"KEGG_Metacyc","gamma-coniciene and coniine biosynthesis",null,"C10159",null,null,"CPD-9426","35305-13-6",32,null,"CUBHREGSQFAWDJ-VIFPVBQESA-N"]
[1600,141.92473,"AsH3O4","Arsenate",null,9.963786328147709,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","arsonoacetate degradation __ arsenite oxidation (respiratory) __ arsenate reduction (respiratory) __ arsenate detoxification I",null,"C11215",null,"HMDB12190","ARSENATE","7778-39-4",48597,null,"DJHGAFSJWGLOIV-UHFFFAOYSA-K"]
[1601,141.92794,"CH3I","methyliodide",null,6.520431384564702,null,null,"Metacyc",{"$nulls":5},"CPD-7676",null,39282,null,"INQOMBQAUSQDDS-UHFFFAOYSA-N"]
[1602,141.97584,"C2H6O3S2","2-Mercaptoethanesulfonate",null,10.64346343579501,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc_HMDB","Folate biosynthesis","tbr00790+C03576","C03576",null,"HMDB03745","CoM","3375-50-6",1185,6978,"ZNEWHQLOPFWXOF-UHFFFAOYSA-N"]
[1603,141.98535,"C2H7O3PS","dimethylthiophosphate",null,7.2352289976993935,null,null,"Metacyc","methyl parathion degradation",{"$nulls":4},"CPD-8974",{"$nulls":3},"WWJJVKAEQGGYHJ-UHFFFAOYSA-M"]
[1604,141.99522,"C4H8OCl2","Bis(2-chloroethyl)ether",null,6.006837345092726,null,null,"KEGG",null,null,"C14688",{"$nulls":3},"111-44-4",null,null,"ZNSMNVMLTJELDZ-UHFFFAOYSA-N"]
[1605,142.00145,"C4H2N2O4","Alloxan",null,9.080916202948316,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB02818","CPD-3684","50-71-5",2603,252,"HIMXGTXNXJYFGB-UHFFFAOYSA-N"]
[1606,142.00311,"C2H7O5P","ethyleneglycol-P",null,13.235039146734096,null,null,"Metacyc",{"$nulls":5},"CPD0-1457",{"$nulls":3},"PCIBVZXUNDZWRL-UHFFFAOYSA-L"]
[1607,142.00885,"C6H6O2S","Thien-2-ylacetate",null,6.273123611411695,null,null,"KEGG",null,null,"C02595",{"$nulls":3},"1918-77-0",9540,null,"SMJRBWINMFUUDS-UHFFFAOYSA-N"]
[1608,142.01854,"C7H7OCl","4-Chloro-2-methylphenol",null,5.837192814216474,null,null,"KEGG_Metacyc","4-chloro-2-methylphenoxyacetate degradation",null,"C03359",null,null,"CPD-10615","1570-64-5",1800,null,"RHPUJHQBPORFGV-UHFFFAOYSA-N"]
[1609,142.01854,"C7H7OCl","2-Chloro-4-methylphenol",null,5.837189960995232,null,null,"KEGG_Metacyc",null,null,"C15220",null,null,"CPD-10649","6640-27-3",null,null,"AQJFATAFTQCRGC-UHFFFAOYSA-N"]
[1610,142.01854,"C7H7OCl","4-Chloro-m-cresol",null,5.8371926106478975,null,"Xenobiotics Drugs etc","KEGG",null,null,"C14331",{"$nulls":3},"59-50-7",null,null,"CFKMVGJGLGKFKI-UHFFFAOYSA-N"]
[1611,142.01854,"C7H7OCl","3-chlorobenzyl alcohol",null,6.245447299568387,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","3-chlorotoluene degradation II",{"$nulls":4},"CPD-10659",{"$nulls":3},"ZSRDNPVYGSFUMD-UHFFFAOYSA-N"]
[1613,142.02661,"C6H6O4","1,2,3,5-Tetrahydroxybenzene",null,7.342823364487013,"Trypanocyc",null,"KEGG_Metacyc","gallate degradation III (anaerobic)",null,"C03743",null,null,"1235-TETRAHYDROXYBENZENE","634-94-6",480,null,"RDJUHLUBPADHNP-UHFFFAOYSA-N"]
[1612,142.02661,"C6H6O4","cis,cis-Muconate",null,6.892572517300325,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Benzoate degradation via hydroxylation__Carbazole degradation","tbr00362+C02480","C02480",null,"HMDB06331","CIS-CIS-MUCONATE","505-70-4",10451,null,"TXXHDPDFNKHHGW-CCAGOZQPSA-N"]
[1614,142.02661,"C6H6O4","2-Hydroxymuconate semialdehyde",null,6.879061361122808,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Benzoate degradation via hydroxylation__1,4-Dichlorobenzene degradation__Carbazole degradation","tbr00362+C00682","C00682",null,null,"HYDROXYMUCONATE-SALD","3270-98-2",1168,null,"KGLCZTRXNNGESL-REDYYMJGSA-N"]
[1615,142.02661,"C6H6O4","2-Oxo-2,3-dihydrofuran-5-acetate",null,7.875206827778839,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Benzoate degradation via hydroxylation","tbr00362+C03586","C03586",null,null,"3-OXOADIPATE-ENOL-LACTONE",null,1239,null,"ZPEHSARSWGDCEX-UHFFFAOYSA-N"]
[1620,142.02661,"C6H6O4","(S)-5-Oxo-2,5-dihydrofuran-2-acetate",null,7.206750203267218,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG","Benzoate degradation via hydroxylation","tbr00362+C14610","C14610",{"$nulls":4},39431,null,"HPEKPJGPWNSAAV-SCSAIBSYSA-N"]
[1616,142.02661,"C6H6O4","2,5-Dihydro-5-oxofuran-2-acetate",null,7.206750203267218,null,null,"KEGG_Metacyc",null,null,"C04105",null,null,"CPD-741","6666-46-2",934,null,"HPEKPJGPWNSAAV-UHFFFAOYSA-N"]
[1617,142.02661,"C6H6O4","cis,trans-4-Hydroxymuconic semialdehyde",null,7.129108703099708,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","gamma-Hexachlorocyclohexane degradation","tbr00361+C06603","C06603",null,null,"4-HYDROXYMUCONIC-SEMIALDEHYDE",null,10452,null,"NJOJKLHNRGFVOS-NWJCXACMSA-N"]
[1618,142.02661,"C6H6O4","Kojic acid",null,8.268328469044363,null,null,"KEGG_Metacyc",null,null,"C14516",null,null,"KOJIC-ACID","501-30-4",34805,null,"BEJNERDRQOWKJM-UHFFFAOYSA-N"]
[1619,142.02661,"C6H6O4","trans-trans-Muconicacid",null,6.892572517300325,null,null,"Metacyc_HMDB","superpathway of aromatic compound degradation (aerobic) __ aromatic compounds degradation via &amp;beta;-ketoadipate __ catechol degradation to &amp;beta;-ketoadipate __ catechol degradation III (ortho-cleavage pathway)",{"$nulls":3},"HMDB02349","CIS-CIS-MUCONATE","1119-72-8",32379,6639,"TXXHDPDFNKHHGW-ZPUQHVIOSA-N"]
[1621,142.02661,"C6H6O4","cis,trans-Hexadienedioate",null,6.892572517300325,null,null,"KEGG",null,null,"C03647",{"$nulls":4},10453,null,"TXXHDPDFNKHHGW-HSFFGMMNSA-N"]
[1622,142.02661,"C6H6O4","Sumiki'sacid",null,7.893576507719351,null,null,"HMDB",{"$nulls":4},"HMDB02432",{"$nulls":3},6680,"PCSKKIUURRTAEM-UHFFFAOYSA-N"]
[1624,142.03784,"C5H6N2O3","4-Imidazolone-5-acetate",null,12.70377940967025,"TBR","Amino Acid Metabolism","KEGG_Metacyc","Histidine metabolism","tbr00340+C05133","C05133",null,null,"5-HYDROXY-4-IMIDAZOLEACETATE",null,1885,null,"HSZJBFGOEAJYFT-UHFFFAOYSA-N"]
[1623,142.03784,"C5H6N2O3","5-Hydroxymethyluracil",null,10.062443788767432,null,null,"KEGG_Metacyc_HMDB",null,null,"C03088",null,"HMDB00469","CPD-254","4433-40-3",2079,5456,"JDBGXEHEIRGOBU-UHFFFAOYSA-N"]
[1625,142.03784,"C5H6N2O3","5-methyl-barbiturate",null,8.846139521218486,null,"Nucleotide Metabolism","KEGG_Metacyc","Pyrimidine metabolism","tbr00240+C05281","C05281",null,null,"5-METHYL-BARBITURATE",{"$nulls":3},"GOMAEJQBTWAPAN-UHFFFAOYSA-N"]
[1626,142.04186,"C10H6O","[FA (10:1/3:0)] 2-decene-4,6,8-triyn-1-al",null,5.647252767431478,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000063",{"$nulls":5},"VUDTWAKUCKMKKY-CMDGGOBGSA-N"]
[1627,142.04908,"C4H6N4O2","N-methylammelide",null,7.08304762978429,null,null,"Metacyc",{"$nulls":5},"CPD-9335",{"$nulls":3},"KYGWHIMMSIVKRA-UHFFFAOYSA-N"]
[1628,142.06299,"C7H10O3","4-Oxocyclohexanecarboxylate",null,7.027591828657392,null,null,"KEGG_Metacyc",null,null,"C03767",null,null,"4-OXOCYCLOHEXANECARBOXYLATE",null,1921,null,"OWLXUYGCLDGHJJ-UHFFFAOYSA-N"]
[1629,142.06299,"C7H10O3","[FA hydroxy(7:0)] 7-hydroxy-5-heptynoic acid",null,6.480526910592468,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050262",{"$nulls":5},"YVZAOBOYHMHYKV-UHFFFAOYSA-N"]
[1630,142.06299,"C7H10O3","homofuraneol",null,7.005342021392735,null,null,"Metacyc","furaneol biosynthesis",{"$nulls":4},"CPD-10201",{"$nulls":3},"GWCRPYGYVRXVLI-UHFFFAOYSA-M"]
[1631,142.06299,"C7H10O3","methoxyfuraneol (keto form)",null,7.304940787563492,null,null,"Metacyc","furaneol biosynthesis",{"$nulls":4},"CPD-10213",{"$nulls":3},"FFPLAQUFQDTCIR-UHFFFAOYSA-N"]
[1632,142.06299,"C7H10O3","methoxyfuraneol (enol form)",null,6.757971997527196,null,null,"Metacyc","furaneol biosynthesis",{"$nulls":4},"CPD-10214",{"$nulls":3},"DFXVSSDSXIHULO-UHFFFAOYSA-N"]
[1633,142.07423,"C6H10N2O2","Ectoine",null,15.011255199934872,"TBR","Amino Acid Metabolism","KEGG_Metacyc","Glycine, serine and threonine metabolism","tbr00260+C06231","C06231",null,null,"ECTOINE","96702-03-3",4756,null,"WQXNXVUDBPYKBA-YFKPBYRVSA-N"]
[1634,142.07825,"C11H10","1-Methylnaphthalene",null,5.499462361947474,null,"Xenobiotics Biodegradation and Metabolism","KEGG","1- and 2-Methylnaphthalene degradation","tbr00624+C14082","C14082",{"$nulls":3},"90-12-0",34094,null,"QPUYECUOLPXSFR-UHFFFAOYSA-N"]
[1635,142.07825,"C11H10","2-Methylnaphthalene",null,5.499462361947474,null,"Xenobiotics Biodegradation and Metabolism","KEGG","1- and 2-Methylnaphthalene degradation","tbr00624+C14098","C14098",{"$nulls":3},"91-57-6",34296,null,"QIMMUPPBPVKWKM-UHFFFAOYSA-N"]
[1636,142.09938,"C8H14O2","[FA (8:1)] 2Z-octenoic acid",null,5.365553288290943,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Fatty Acids and Conjugates",null,null,"LMFA01030018","HMDB00392",null,"1871-67-6",null,4146,"CWMPPVPFLSZGCY-SREVYHEPSA-N"]
[1637,142.09938,"C8H14O2","[FA methyl(7:1)] 2-methyl-2E-heptenoic acid",null,5.47552669039332,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020102",{"$nulls":5},"FYZUENZXIZCLAZ-VOTSOKGWSA-N"]
[1638,142.09938,"C8H14O2","[FA methyl(7:1)] 6-methyl-5-heptenoic acid",null,5.693061831488874,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020124",{"$nulls":5},"DYVOOEFFLMGPDG-UHFFFAOYSA-N"]
[1639,142.09938,"C8H14O2","[FA ethyl(6:1)] 2-ethyl-3E-hexenoic acid",null,5.564235854142859,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020125",{"$nulls":5},"VWZXHJHVCHFVNZ-AATRIKPKSA-N"]
[1640,142.09938,"C8H14O2","[FA (4:2/4:1)] 3-tert-butyl-3-butenoic acid",null,5.931266526453338,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020126",{"$nulls":5},"FDWQCFNUKWFHGX-UHFFFAOYSA-N"]
[1641,142.09938,"C8H14O2","[FA (8:1)] 3Z-octenoic acid",null,5.5033180694476656,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030019",{"$nulls":5},"IWPOSDLLFZKGOW-WAYWQWQTSA-N"]
[1642,142.09938,"C8H14O2","[FA (8:1)] 3E-octenoic acid",null,5.5033180694476656,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030020",{"$nulls":5},"IWPOSDLLFZKGOW-AATRIKPKSA-N"]
[1643,142.09938,"C8H14O2","[FA (8:1)] 4Z-octenoic acid",null,5.503825930854564,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030021",{"$nulls":5},"PFHBCQFBHMBAMC-PLNGDYQASA-N"]
[1644,142.09938,"C8H14O2","[FA (8:1)] 5Z-octenoic acid",null,5.5038623375142155,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030022",{"$nulls":5},"RRGOKSYVAZDNKR-ARJAWSKDSA-N"]
[1645,142.09938,"C8H14O2","[FA (8:1)] 5E-octenoic acid",null,5.5038623375142155,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030023",{"$nulls":5},"RRGOKSYVAZDNKR-ONEGZZNKSA-N"]
[1646,142.09938,"C8H14O2","[FA (8:1)] 6Z-octenoic acid",null,5.50386361173818,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030024",{"$nulls":5},"OTJVLQGVNKNLCB-IHWYPQMZSA-N"]
[1647,142.09938,"C8H14O2","[FA (8:1)] 6E-octenoic acid",null,5.50386361173818,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030025",{"$nulls":5},"OTJVLQGVNKNLCB-NSCUHMNNSA-N"]
[1648,142.09938,"C8H14O2","[FA (8:1)] 7-octenoic acid",null,5.387360404942557,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030576",{"$nulls":5},"OZYYQTRHHXLTKX-UHFFFAOYSA-N"]
[1649,142.09938,"C8H14O2","[FA hydroxy(8:1)] 4-hydroxy-2-octenal",null,5.9867939042754035,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000039",{"$nulls":5},"PYWFGGNTBVBZAT-GQCTYLIASA-N"]
[1650,142.09938,"C8H14O2","Cycloheptanecarboxylic acid",null,5.947975798477437,null,null,"KEGG",null,null,"C12104",{"$nulls":3},"1460-16-8",null,null,"VZFUCHSFHOYXIS-UHFFFAOYSA-N"]
[1651,142.09938,"C8H14O2","Cyclohexyl acetate",null,6.121963066161307,null,null,"KEGG",null,null,"C12297",{"$nulls":3},"622-45-7",null,null,"YYLLIJHXUHJATK-UHFFFAOYSA-N"]
[1652,142.13577,"C9H18O","[FA (9:0)] nonanal",null,5.090680817343159,null,"Lipids: Fatty Acyls","Metacyc_Lipidmaps","Fatty aldehydes",null,null,"LMFA06000040",null,"CPD-8491",{"$nulls":3},"GYHFUZHODSMOHU-UHFFFAOYSA-N"]
[1653,142.17215,"C10H22","n-decane",null,4.648871000612536,null,null,"Metacyc",{"$nulls":5},"CPD-9287",null,41808,null,"DIOQZVSQGTUSAI-UHFFFAOYSA-N"]
[1654,143.01379,"C6H6ClNO","2-amino-4-chlorophenol",null,7.55987429602567,null,null,"Metacyc",{"$nulls":5},"CPD-9131",{"$nulls":3},"SWFNPENEBHAHEB-UHFFFAOYSA-N"]
[1655,143.01379,"C6H6ClNO","1-chloro-4-hydroxylaminobenzene",null,7.133797997860883,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","1-chloro-4-nitrobenzene degradation",{"$nulls":4},"CPD-9156",{"$nulls":3},"VVQDMDRAUXFEND-UHFFFAOYSA-N"]
[1656,143.01379,"C6H6ClNO","2-amino-5-chlorophenol",null,7.693756855966392,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","1-chloro-4-nitrobenzene degradation",{"$nulls":4},"CPD-9158",{"$nulls":3},"FZCQMIRJCGWWCL-UHFFFAOYSA-N"]
[1657,143.01941,"C3H4F3NO2","trifluoroalanine",null,11.304834850854386,null,null,"Metacyc",{"$nulls":5},"CPD0-1636",{"$nulls":3},"HMJQKIDUCWWIBW-UHFFFAOYSA-N"]
[1658,143.02186,"C5H5NO4","N-formylmaleamate",null,8.808106016310976,null,null,"Metacyc",{"$nulls":5},"CPD-12278"]
[1659,143.03309,"C4H5N3O3","N-methylisocyanurate",null,8.945430338679465,null,null,"Metacyc",{"$nulls":5},"CPD-9346",{"$nulls":3},"JKFBDXNBNZXCCV-UHFFFAOYSA-N"]
[1660,143.04049,"C6H9NOS","5-(2-Hydroxyethyl)-4-methylthiazole",null,7.538669365003775,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Thiamine metabolism","tbr00730+C04294","C04294",null,null,"THZ","137-00-8",2011,null,"BKAWJIRCKVUVED-UHFFFAOYSA-N"]
[1661,143.04433,"C3H5N5O2","Tet-glycine",null,18.125521873983693,null,null,"KEGG",null,null,"C13738",{"$nulls":3},"138199-51-6",null,null,"UKBRUIZWQZHXFL-UHFFFAOYSA-N"]
[1662,143.05824,"C6H9NO3","Vinylacetylglycine",null,7.527519847683193,null,null,"HMDB",{"$nulls":4},"HMDB00894",{"$nulls":3},5851,"MGICTTHNDAIMFI-UHFFFAOYSA-N"]
[1663,{"v":143.0735,"d":"143.07350"},"C10H9N","2-Naphthylamine",null,7.889204797189632,null,null,"KEGG",null,null,"C02227",{"$nulls":3},"91-59-8",1223,null,"JBIJLHTVPXGSAM-UHFFFAOYSA-N"]
[1664,{"v":143.0735,"d":"143.07350"},"C10H9N","1-Naphthylamine",null,7.687876091048561,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Metabolism of xenobiotics by cytochrome P450","tbr00980+C14790","C14790",{"$nulls":3},"134-32-7",34098,null,"RUFPHBVGCFYCNW-UHFFFAOYSA-N"]
[1665,{"v":143.0735,"d":"143.07350"},"C10H9N","quinaldine",null,8.572603186781311,null,null,"Metacyc",{"$nulls":5},"CPD-5944",{"$nulls":3},"SMUQFGGVLNAIOZ-UHFFFAOYSA-N"]
[1666,{"v":143.0735,"d":"143.07350"},"C10H9N","3-methylquinoline",null,7.7423361056182545,null,null,"Metacyc","3-methylquinoline degradation",{"$nulls":4},"CPD-962","612-58-8",20140,null,"DTBDAFLSBDGPEA-UHFFFAOYSA-N"]
[1667,143.09463,"C7H13NO2","Stachydrine",null,14.597913317001481,null,null,"KEGG_Metacyc_HMDB","stachydrine degradation",null,"C10172",null,"HMDB04827","CPD-821","471-87-4",9247,7089,"CMUNUTVVOOHQPW-LURJTMIESA-N"]
[1668,143.09463,"C7H13NO2","4-(Trimethylammonio)but-2-enoate",null,17.155812595808463,null,null,"KEGG",null,null,"C04114",{"$nulls":4},1774,null,"GUYHPGUANSLONG-SNAWJCMRSA-N"]
[1670,143.13101,"C8H17NO","Butyro-betaine",null,14.112919736368218,"TBR",null,"KEGG",null,null,"C11459",{"$nulls":6},"NFIMAPQYTHEQEY-UHFFFAOYSA-N"]
[1669,143.13101,"C8H17NO","valpromide",null,5.6532738041125645,null,null,"KEGG_Metacyc",null,null,"D02766",null,null,"CPD-10097",{"$nulls":3},"OMOMUFTZPTXCHP-UHFFFAOYSA-N"]
[1671,143.13101,"C8H17NO","(-)-Hygroline",null,15.821799056736339,null,null,"KEGG",null,null,"C10152",{"$nulls":3},"496-47-9",null,null,"CWMYODFAUAJKIV-HTQZYQBOSA-N"]
[1672,143.13101,"C8H17NO","Pseudoconhydrine",null,13.732495443624497,null,null,"KEGG",null,null,"C10168",{"$nulls":3},"140-55-6",null,null,"BQSAUYXITCMAKS-YUMQZZPRSA-N"]
[1673,143.13101,"C8H17NO","5-aminooctanal",null,10.393532882189032,null,null,"Metacyc","gamma-coniciene and coniine biosynthesis",{"$nulls":4},"CPD-9423",{"$nulls":3},"UYCHPUIDXXFEKR-UHFFFAOYSA-O"]
[1674,143.13101,"C8H17NO","conhydrine",null,13.732494708806144,null,null,"Metacyc","gamma-coniciene and coniine biosynthesis",{"$nulls":4},"CPD-9428",{"$nulls":3},"VCCAAURNBULZRR-UHFFFAOYSA-O"]
[1675,143.14225,"C7H17N3","Dehydrospermidine",null,169.052109505623,null,null,"KEGG_HMDB",null,null,"C15853",null,"HMDB12925",null,null,48007,null,"YAVLYBVKPXLZEQ-UXBLZVDNSA-N"]
[1676,143.97431,"C2H6ClO3P","2-chloroethylphosphonate",null,9.675596380364118,null,null,"Metacyc",{"$nulls":5},"CPD-6941",{"$nulls":3},"UDPGUMQDCGORJQ-UHFFFAOYSA-M"]
[1677,143.99781,"C6H5O2Cl","4-Chlorocatechol",null,6.331549549240087,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","1,4-Dichlorobenzene degradation","tbr00627+C02375","C02375",null,null,"CPD-9152","2138-22-9",1806,null,"WWOBYPKUYODHDG-UHFFFAOYSA-N"]
[1678,143.99781,"C6H5O2Cl","3-Chlorocatechol",null,6.331544773998225,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","gamma-Hexachlorocyclohexane degradation","tbr00361+C05618","C05618",null,null,"CPD-9151","4018-65-9",1474,null,"GQKDZDYQXPOXEM-UHFFFAOYSA-N"]
[1679,143.99781,"C6H5O2Cl","Chlorohydroquinone",null,6.331547935753571,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","gamma-Hexachlorocyclohexane degradation","tbr00361+C06601","C06601",null,null,"CHLOROHYDROQUINONE","615-67-8",3626,null,"AJPXTSMULZANCB-UHFFFAOYSA-N"]
[1680,143.99781,"C6H5O2Cl","4-chlororesorcinol",null,6.331530925574689,null,null,"Metacyc",{"$nulls":5},"4-CHLORORESORCINOL",{"$nulls":3},"JQVAPEJNIZULEK-UHFFFAOYSA-N"]
[1681,144.00674,"C6H8S2","2-vinyl-[4H]-1,3-dithin",null,5.898254440939466,null,null,"Metacyc","alliin degradation",{"$nulls":4},"CPD-9295",{"$nulls":3},"XUKBDTUPIIADOP-UHFFFAOYSA-N"]
[1682,144.00674,"C6H8S2","3-vinyl-[4H]-1,2-dithin",null,5.9085511001913895,null,null,"Metacyc","alliin degradation",{"$nulls":4},"CPD-9296",{"$nulls":3},"NLHCAGKOLUBCBZ-UHFFFAOYSA-N"]
[1683,144.02027,"C4H5ClN4","4-chloro-2,6-diaminopyrimidine",null,11.994499046660007,null,null,"Metacyc",{"$nulls":5},"CPD-9358","156-83-2",null,null,"QJIUMVUZDYPQRT-UHFFFAOYSA-N"]
[1684,144.03419,"C7H9OCl","Ethchlorvynol",null,6.264895643996074,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07833",{"$nulls":3},"113-18-8",null,null,"ZEHYJZXQEQOSON-AATRIKPKSA-N"]
[1685,144.04226,"C6H8O4","2,3-Dimethylmaleate",null,6.973076872375675,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Nicotinate and nicotinamide metabolism","tbr00760+C00922","C00922",null,null,"DIMETHYLMAL-CPD","488-21-1",4622,null,"CGBYBGVMDAPUIH-ARJAWSKDSA-N"]
[1686,144.04226,"C6H8O4","Methylitaconate",null,6.803603913328296,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Nicotinate and nicotinamide metabolism","tbr00760+C02295","C02295",null,null,"2CH2-3CH3-SUCC",null,6878,null,"IZFHMLDRUVYBGK-UHFFFAOYSA-N"]
[1687,144.04226,"C6H8O4","2-Methyleneglutarate",null,6.704820901455408,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Nicotinate and nicotinamide metabolism","tbr00760+C02930","C02930",null,null,"2-CH2-GLUTARATE","3621-79-2",1205,null,"CWNNYYIZGGDCHS-UHFFFAOYSA-N"]
[1688,144.04226,"C6H8O4","Triacetate",null,7.225910193523315,null,null,"KEGG_Metacyc",null,null,"C01757",null,null,"TRIACETATE","2140-49-0",9659,null,"MTLYRGWHJZKDFQ-VOERYJCWSA-N"]
[1689,144.04226,"C6H8O4","2-oxo-4-hydroxyhexanoate",null,7.180305679194282,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","4-nitrotoluene degradation II",{"$nulls":4},"CPD-9166",{"$nulls":3},"KREFNAFBEMTFJQ-IHWYPQMZSA-M"]
[1690,144.04226,"C6H8O4","1,5-anhydro-4-deoxy-D-glycero-hex-3-en-2-ulose",null,8.668445106755645,null,null,"Metacyc",{"$nulls":5},"CPD-9432",{"$nulls":3},"XUKJGZOHRVCEJL-BYPYZUCNSA-M"]
[1691,144.04226,"C6H8O4","1,5-anhydro-4-deoxy-D-glycero-hex-1-en-3-ulose",null,8.652222258390916,null,null,"Metacyc",{"$nulls":5},"CPD-9433",{"$nulls":3},"ZXCYXCIWKAILMP-BYPYZUCNSA-M"]
[1692,144.04226,"C6H8O4","2-hydroxy-2-(hydroxymethyl)-2H-pyran-3(6H)-one",null,7.931699163470379,null,null,"Metacyc",{"$nulls":5},"CPD-9435",null,51835,null,"FUJVJJBVXLPRQJ-UHFFFAOYSA-N"]
[1693,144.04226,"C6H8O4","L-lactide",null,7.250088342576925,null,null,"Metacyc",{"$nulls":5},"CPD-9549",{"$nulls":3},"JJTUDXZGHPGLLC-IMJSIDKUSA-N"]
[1694,144.04226,"C6H8O4","3-Hexenedioicacid",null,6.993163406626678,null,null,"HMDB",{"$nulls":4},"HMDB00393",{"$nulls":3},5382,"YHGNXQAFNHCBTK-OWOJBTEDSA-N"]
[1695,144.04226,"C6H8O4","3-Methylglutaconicacid",null,7.053359450285988,null,null,"HMDB",{"$nulls":4},"HMDB00522",{"$nulls":3},5507,"WKRBKYFIJPGYQC-DUXPYHPUSA-N"]
[1696,144.04226,"C6H8O4","(E)-2-Methylglutaconicacid",null,6.919691167729448,null,null,"HMDB",{"$nulls":4},"HMDB02266",{"$nulls":3},6584,"JKGHDBJDBRBRNA-DUXPYHPUSA-N"]
[1697,144.04226,"C6H8O4","trans-2-Hexenedioic acid",null,6.702414113020132,null,null,"HMDB",{"$nulls":4},"HMDB13311",null,null,49296,null,"HSBSUGYTMJWPAX-HNQUOIGGSA-N"]
[1698,144.05751,"C10H8O","beta-Naphthol",null,5.902942563835595,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Metabolism of xenobiotics by cytochrome P450","tbr00980+C11713","C11713",null,"HMDB12322","CPD-8131","135-19-3",10432,null,"JWAZRIHNYRIHIV-UHFFFAOYSA-N"]
[1699,144.05751,"C10H8O","alpha-Naphthol",null,5.9029425029417855,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Metabolism of xenobiotics by cytochrome P450","tbr00980+C11714","C11714",null,"HMDB12138","NAPHTHOL","90-15-3",10319,null,"KJCVRFUGPWSIIH-UHFFFAOYSA-N"]
[1700,144.05751,"C10H8O","[FA (10:2/2:0)] 2,8-decadiene-4,6-diyn-1-al",null,5.620735490956306,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000062",{"$nulls":5},"CPEFMWOEEFVIBR-VHYPUYLQSA-N"]
[1701,144.05751,"C10H8O","(1R,2S)-Naphthalene 1,2-oxide",null,6.142860242860904,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Metabolism of xenobiotics by cytochrome P450","tbr00980+C14786","C14786",{"$nulls":3},"73136-20-6",33998,null,"XQIJIALOJPIKGX-VHSXEESVSA-N"]
[1702,144.05751,"C10H8O","(1S,2R)-Naphthalene 1,2-oxide",null,6.142860242860904,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Metabolism of xenobiotics by cytochrome P450","tbr00980+C14787","C14787",{"$nulls":6},"XQIJIALOJPIKGX-ZJUUUORDSA-N"]
[1703,144.05751,"C10H8O","Naphthaleneepoxide",null,6.142860242860904,null,null,"HMDB",{"$nulls":4},"HMDB06215",{"$nulls":4},"YDRQTXULVDCOJX-UHFFFAOYSA-N"]
[1704,144.06089,"C7H12OS","alpha-EMTBL",null,5.913720355594437,null,null,"KEGG",null,null,"C13720",{"$nulls":3},"103620-92-4",null,null,"PSYRIJIIQVMBLR-UHFFFAOYSA-N"]
[1705,144.07864,"C7H12O3","trans-4-Hydroxycyclohexanecarboxylate",null,7.256528172320327,null,null,"KEGG_Metacyc_HMDB",null,null,"C04404",null,"HMDB01988","4-HYDROXYCYCLOHEXANECARBOXYLATE",null,10715,null,"HCFRWBBJISAZNK-IZLXSQMJSA-N"]
[1706,144.07864,"C7H12O3","7-oxoheptanoate",null,6.156051582815719,null,"Metabolism of Cofactors and Vitamins","KEGG_Metacyc","coenzyme B biosynthesis",null,"C16590",null,null,"CPD-338",{"$nulls":3},"OOFMTFUTWFAVGC-UHFFFAOYSA-N"]
[1707,144.07864,"C7H12O3","[FA oxo(7:0)] 2-oxo-heptanoic acid",null,5.631707109483358,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060011",{"$nulls":5},"IDDYNNYMUPHFMO-UHFFFAOYSA-N"]
[1708,144.07864,"C7H12O3","[FA oxo(7:0)] 3-oxo-heptanoic acid",null,5.842946288011322,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060012",{"$nulls":5},"PRRBQHNMYJRHFW-UHFFFAOYSA-N"]
[1709,144.07864,"C7H12O3","[FA oxo(7:0)] 4-oxo-heptanoic acid",null,6.119749733979549,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060013",{"$nulls":5},"ACHSNZNVVUIPJX-UHFFFAOYSA-N"]
[1710,144.07864,"C7H12O3","[FA oxo(7:0)] 5-oxo-heptanoic acid",null,6.11996505718376,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060014",{"$nulls":5},"PHADZMIQVBXNAW-UHFFFAOYSA-N"]
[1711,144.07864,"C7H12O3","[FA oxo(7:0)] 6-oxo-heptanoic acid",null,6.268282280884218,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060015",{"$nulls":5},"IZOQMUVIDMLRDC-UHFFFAOYSA-N"]
[1712,144.07864,"C7H12O3","ethyl-2-methylacetoacetate",null,6.101269691423977,null,null,"Metacyc",{"$nulls":5},"ETHYL-2-METHYLACETOACETATE",{"$nulls":3},"FNENWZWNOPCZGK-RXMQYKEDSA-N"]
[1713,144.08988,"C6H12N2O2","L-isoglutamine",null,19.869877411307453,null,"Amino Acid Metabolism","KEGG_Metacyc","Histidine metabolism","tbr00340+C16673","C16673",null,null,"ISOGLUTAMINE",{"$nulls":3},"AEFLONBTGZFSGQ-UHFFFAOYSA-N"]
[1714,144.08988,"C6H12N2O2","dehydrolysine",null,40.10160982832742,null,null,"Metacyc",{"$nulls":5},"CPD0-1700"]
[1715,144.08988,"C6H12N2O2","D-isoglutamine",null,19.30500577203488,null,null,"Metacyc",{"$nulls":5},"CPD-12296"]
[1716,144.10111,"C5H12N4O","4-Guanidinobutanamide",null,18.74066669769962,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc","Arginine and proline metabolism","tbr00330+C03078","C03078",null,null,"4-GUANIDO-BUTYRAMIDE",null,1833,3269,"YHVFECVVGNXFKO-UHFFFAOYSA-N"]
[1717,144.11503,"C8H16O2","[FA (8:0)] octanoic acid",null,5.279824203784291,"Trypanocyc_TBR","Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Fatty acid biosynthesis","tbr00061+C06423","C06423","LMFA01010008","HMDB00482","CPD-195","124-07-2",3373,112,"WWZKQHOCKIZLMA-UHFFFAOYSA-N"]
[1718,144.11503,"C8H16O2","Valproic acid",null,5.327825193475071,null,"Xenobiotics Biodegradation and Metabolism","KEGG_HMDB","Drug metabolism - cytochrome P450","tbr00982+C07185","C07185",null,"HMDB01877",null,"99-66-1",9926,2986,"NIJJYAXOARWZEE-UHFFFAOYSA-N"]
[1719,144.11503,"C8H16O2","[FA ethyl(6:0)] 2-ethyl-hexanoic acid",null,5.328162741830106,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020087",{"$nulls":5},"OBETXYAYXDNJHR-UHFFFAOYSA-N"]
[1720,144.11503,"C8H16O2","[FA methyl(7:0)] 3-methyl-heptanoic acid",null,5.425258493963736,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020147",{"$nulls":5},"DVESMWJFKVAFSP-UHFFFAOYSA-N"]
[1721,144.11503,"C8H16O2","[FA methyl(7:0)] 5-methyl-heptanoic acid",null,5.425284398881649,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020148",{"$nulls":5},"OJTHHBCWUMTZEY-UHFFFAOYSA-N"]
[1722,144.11503,"C8H16O2","[FA ethyl(6:0)] 4-ethyl-hexanoic acid",null,5.42528346190023,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020149",{"$nulls":5},"KJYXVWHRKCNYKU-UHFFFAOYSA-N"]
[1723,144.11503,"C8H16O2","[FA dimethyl(6:0)] 2,2-dimethyl-hexanoic acid",null,5.37467358068306,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020150",{"$nulls":5},"YTTWDTVYXAEAJA-UHFFFAOYSA-N"]
[1724,144.11503,"C8H16O2","[FA ethyl,methyl(5:0)] 2-ethyl-2-methyl-pentanoic acid",null,5.374643093598063,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020151",{"$nulls":5},"WUWPVNVBYOKSSZ-UHFFFAOYSA-N"]
[1725,144.11503,"C8H16O2","[FA methyl(7:0)] 6-methyl-heptanoic acid",null,5.425284414125006,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020242",{"$nulls":5},"OEOIWYCWCDBOPA-UHFFFAOYSA-N"]
[1726,144.11503,"C8H16O2","ethyl caproate",null,5.398128982198468,null,null,"Metacyc",{"$nulls":5},"CPD-10093",{"$nulls":3},"SHZIWNPUGXLXDT-UHFFFAOYSA-N"]
[1727,144.11503,"C8H16O2","5-ketooctanal",null,5.818067858221886,null,null,"Metacyc","gamma-coniciene and coniine biosynthesis",{"$nulls":4},"CPD-9422",{"$nulls":3},"SYWQEJZPRZONNO-UHFFFAOYSA-N"]
[1728,144.12626,"C7H16N2O","1-(3-aminopropyl)-4-aminobutanal",null,45.80331859773244,"Trypanocyc","Amino Acid Metabolism","Metacyc_HMDB","beta-alanine biosynthesis I",{"$nulls":3},"HMDB12135","CPD-6121",{"$nulls":3},"JNZUMEMWAPJNLC-UHFFFAOYSA-P"]
[1729,144.12626,"C7H16N2O","N-Acetylcadaverine",null,15.49629785630501,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB02284","CPD-10194",{"$nulls":3},"RMOIHHAKNOFHOE-UHFFFAOYSA-N"]
[1730,144.15142,"C9H20O","1-Nonanol",null,5.096896256808471,null,null,"KEGG",null,null,"C14696",{"$nulls":3},"143-08-8",34109,null,"ZWRUINPWMLAQRD-UHFFFAOYSA-N"]
[1731,144.16265,"C8H20N2","1,8-diaminooctane",null,26.931602019931002,null,null,"Metacyc",{"$nulls":5},"18-DIAMINOOCTANE",{"$nulls":3},"PWGJDPKCLMLPJW-UHFFFAOYSA-P"]
[1732,145.01552,"C3H4N5Cl","Deisopropyldeethylatrazine",null,8.82794314465773,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Atrazine degradation","tbr00791+C06560","C06560",null,null,"CPD-9356","3397-62-4",4375,null,"FVFVNNKYKYZTJU-UHFFFAOYSA-N"]
[1733,145.01975,"C5H7NO2S","3,4-Dehydrothiomorpholine-3-carboxylate",null,7.254033693947898,null,null,"KEGG_Metacyc",null,null,"C04445",null,null,"34-DEHYDRO-14-THIOMORPHOLINE-3-CARBOXY",null,1370,null,"HRXJCQXGAHSUJC-UHFFFAOYSA-N"]
[1734,145.01975,"C5H7NO2S","(S)-4-amino-4,5-dihydro-2-thiophenecarboxylate",null,16.79817637370537,null,null,"Metacyc",{"$nulls":5},"CPD-12132"]
[1735,145.03751,"C5H7NO4","2-Oxoglutaramate",null,8.310245241238688,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glutamate metabolism","tbr00250+C00940","C00940",null,"HMDB01552","2-KETO-GLUTARAMATE","18465-19-5",1252,6318,"COJBGNAUUSNXHX-UHFFFAOYSA-N"]
[1736,145.03751,"C5H7NO4","4-Oxoglutaramate",null,7.964842517499801,"TBR","Amino Acid Metabolism","KEGG_Metacyc","Histidine metabolism","tbr00340+C05572","C05572",null,null,"4-OXOGLUTARAMATE",null,1922,null,"UGKYJAWJZICPEX-UHFFFAOYSA-N"]
[1737,145.05276,"C9H7NO","3-Methyleneoxindole",null,6.493989030935859,null,null,"KEGG_Metacyc",null,null,"C02796",null,null,"3-METHYLENEOXINDOLE","1861-29-6",1601,null,"IGXUUWYVUGBMFT-UHFFFAOYSA-N"]
[1738,145.05276,"C9H7NO","1(2H)-Isoquinolinone",null,6.734219317856525,null,null,"KEGG_Metacyc",null,null,"C06324",null,null,"ISOQUINOLIN-12H-ONE","491-30-5",471,null,"VDBNYAPERZTOOF-UHFFFAOYSA-N"]
[1739,145.05276,"C9H7NO","Quinolin-2-ol",null,6.534793305545774,null,null,"KEGG_Metacyc",null,null,"C06338",null,null,"QUINOLIN-2-OL","59-31-4",8725]
[1740,145.05276,"C9H7NO","Quinolin-4-ol",null,6.307710242228846,null,null,"KEGG_Metacyc",null,null,"C06343",null,null,"QUINOLIN-4-OL","611-36-9",8726,null,"PMZDQRJGMBOQBF-UHFFFAOYSA-N"]
[1741,145.05276,"C9H7NO","quinolin-2(1H)-one",null,6.534793305545774,null,null,"KEGG_Metacyc",null,null,"C06338",null,null,"QUINOLIN-21H-ONE",null,18289,null,"LISFMEBWQUVKPJ-UHFFFAOYSA-N"]
[1742,145.05276,"C9H7NO","Indole-3-carboxaldehyde",null,6.263741483925536,null,null,"KEGG_Metacyc",null,null,"C08493",null,null,"INDOLE-3-CARBOXALDEHYDE","487-89-8",null,null,"OLNJUISKUQQNIM-UHFFFAOYSA-N"]
[1743,145.05276,"C9H7NO","8-hydroxyquinoline",null,7.671203588853252,null,null,"KEGG_Metacyc",null,null,"D05321",null,null,"8-HYDROXYQUINOLINE",null,48981,null,"MCJGNVYPOGVAJF-UHFFFAOYSA-N"]
[1744,145.05613,"C6H11NOS","5-methylthiopentanonitrile oxide",null,5.782578042475337,null,null,"Metacyc",{"$nulls":5},"CPD-12392"]
[1745,145.07389,"C6H11NO3","[FA oxo,amino(6:0)] 3-oxo-5S-amino-hexanoic acid",null,14.794673891162518,"TBR","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Lysine degradation","tbr00310+C03656","C03656","LMFA01060173","HMDB12131","CPD-159","40802-96-8",408,35856,"FAASBXNEOGMQHS-BYPYZUCNSA-N"]
[1746,145.07389,"C6H11NO3","6-Amino-2-oxohexanoate",null,12.871415771742031,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Lysine degradation","tbr00310+C03239","C03239",null,"HMDB12151","2-KETO-6-AMINO-CAPROATE",null,2170,null,"GWENQMVPLJAMAE-UHFFFAOYSA-N"]
[1747,145.07389,"C6H11NO3","4-Acetamidobutanoate",null,7.825930763203083,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism","tbr00330+C02946","C02946",null,"HMDB03681","CPD-35",null,1777,null,"UZTFMUBKZQVKLK-UHFFFAOYSA-N"]
[1748,145.07389,"C6H11NO3","L-2-Aminoadipate 6-semialdehyde",null,12.931177285575558,"TBR","Amino Acid Metabolism","KEGG_Metacyc","Lysine biosynthesis__Lysine degradation","tbr00300+C04076","C04076",null,null,"ALLYSINE","1962-83-0",6162,null,"GFXYTQPNNXGICT-YFKPBYRVSA-N"]
[1750,145.07389,"C6H11NO3","2-Amino-5-oxohexanoate",null,13.422819418023598,"TBR","Amino Acid Metabolism","KEGG","Lysine degradation","tbr00310+C05825","C05825",{"$nulls":4},1010,null,"KSIJECNNZVKMJG-UHFFFAOYSA-N"]
[1749,145.07389,"C6H11NO3","Allysine",null,12.931177285575558,null,"Amino Acid Metabolism","KEGG_HMDB","LysineBiosynthesis",null,"C01475",null,"HMDB01263",null,null,2605,6118,"GFXYTQPNNXGICT-UHFFFAOYSA-N"]
[1751,145.07389,"C6H11NO3","5-hydroxy-pipecolate",null,16.63335495562316,null,null,"Metacyc",{"$nulls":5},"5-HYDROXY-PIPECOLATE",{"$nulls":3},"RKEYKDXXZCICFZ-UHFFFAOYSA-N"]
[1752,145.07389,"C6H11NO3","Isobutyrylglycine",null,7.372673377774687,null,null,"HMDB",{"$nulls":4},"HMDB00730",{"$nulls":3},5698,"DCICDMMXFIELDF-UHFFFAOYSA-N"]
[1753,145.07389,"C6H11NO3","N-Butyrylglycine",null,7.249002650728031,null,null,"HMDB",{"$nulls":4},"HMDB00808",{"$nulls":3},5772,"WPSSBBPLVMTKRN-UHFFFAOYSA-N"]
[1754,145.08513,"C5H11N3O2","4-Guanidinobutanoate",null,15.226027923533417,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism","tbr00330+C01035","C01035",null,"HMDB03464","CPD-592",null,1834,6938,"TUHVEAJXIMEOSA-UHFFFAOYSA-N"]
[1755,145.08513,"C5H11N3O2","Fibrin",null,28.365338322485588,null,null,"KEGG_Metacyc",null,null,"C00290",null,null,"Fibrin","9001-31-4",null,null,"BWGVNKXGVNDBDI-UHFFFAOYSA-N"]
[1756,145.08513,"C5H11N3O2","D-glutaminamide",null,25.17976768742396,null,null,"Metacyc",{"$nulls":5},"CPD-11638"]
[1757,145.11028,"C7H15NO2","4-Trimethylammoniobutanoate",18.04,16.811270323591216,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Lysine degradation","tbr00310+C01181","C01181",null,"HMDB01161","GAMMA-BUTYROBETAINE",null,1941,6043,"JHPNVNIEXXLNTR-UHFFFAOYSA-O"]
[1758,145.11028,"C7H15NO2","Acetylcholine",16.62,17.990673739698824,"TBR","Lipid Metabolism","KEGG_Metacyc_HMDB","Glycerophospholipid metabolism","tbr00564+C01996","C01996",null,"HMDB00895","ACETYLCHOLINE","51-84-3",2416,57,"OIPILFWXSMYKGL-UHFFFAOYSA-N"]
[1759,145.11028,"C7H15NO2","3-Dehydroxycarnitine",null,15.301655660808224,null,"Amino Acid Metabolism","KEGG_HMDB","LysineDegradation",null,"C05543",null,"HMDB06831",{"$nulls":4},"JHPNVNIEXXLNTR-UHFFFAOYSA-N"]
[1760,145.11028,"C7H15NO2","[FA amino(7:0)] 2R-aminoheptanoic acid",null,9.46473734557576,null,"Lipids: Fatty Acyls","Lipidmaps","Amino Fatty Acids",null,null,"LMFA01100013",{"$nulls":5},"RDFMDVXONNIGBC-ZCFIWIBFSA-N"]
[1761,145.11028,"C7H15NO2","[FA amino(7:0)] 2S-aminoheptanoic acid",null,9.46473734557576,null,"Lipids: Fatty Acyls","Lipidmaps","Amino Fatty Acids",null,null,"LMFA01100014",{"$nulls":5},"RDFMDVXONNIGBC-LURJTMIESA-N"]
[1762,145.11028,"C7H15NO2","[FA amino(7:0)] 2-amino-heptanoic acid",null,9.46473734557576,null,"Lipids: Fatty Acyls","Lipidmaps","Amino Fatty Acids",null,null,"LMFA01100015",{"$nulls":5},"RDFMDVXONNIGBC-UHFFFAOYSA-N"]
[1763,145.12151,"C6H15N3O","L-Lysinamide",null,55.44438185193712,null,null,"KEGG",null,null,"C01930",{"$nulls":6},"HKXLAGBDJVHRQG-YFKPBYRVSA-N"]
[1764,145.12151,"C6H15N3O","N-carbamoylcadaverine",null,16.81298602460211,null,null,"Metacyc",{"$nulls":5},"N-CARBAMOYLCADAVERINE",{"$nulls":3},"BBIWNJLSQRLGTF-UHFFFAOYSA-O"]
[1765,{"v":145.1579,"d":"145.15790"},"C7H19N3","Spermidine",34.02,151.8464080056813,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__beta-Alanine metabolism__Glutathione metabolism","tbr00330+C00315","C00315",null,"HMDB01257","SPERMIDINE","124-20-9",9218,254,"ATHGHQPFGPMSJY-UHFFFAOYSA-N"]
[1766,{"v":145.9093,"d":"145.90930"},"C2HOCl3","TCE epoxide",null,6.21355365166899,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Metabolism of xenobiotics by cytochrome P450","tbr00980+C11148","C11148",{"$nulls":3},"16967-79-6",9382,null,"CMMXCVYESRODNH-UHFFFAOYSA-N"]
[1767,{"v":145.9093,"d":"145.90930"},"C2HOCl3","Chloral",null,6.487842113269743,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Metabolism of xenobiotics by cytochrome P450","tbr00980+C14866","C14866",{"$nulls":3},"75-87-6",34621,null,"HFFLGKNGCAIQMO-UHFFFAOYSA-N"]
[1768,{"v":145.9093,"d":"145.90930"},"C2HOCl3","Dichloroacetyl chloride",null,6.344119616334954,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Metabolism of xenobiotics by cytochrome P450","tbr00980+C14867","C14867",{"$nulls":3},"79-36-7",null,null,"FBCCMZVIWNDFMO-UHFFFAOYSA-N"]
[1769,145.91183,"H2O4Se","Selenate",null,10.17349564696762,"TBR","Amino Acid Metabolism","KEGG_Metacyc","Selenoamino acid metabolism","tbr00450+C05697","C05697",null,null,"SELENATE","7783-08-06",9088,null,"QYHFIVBSNOWOCQ-UHFFFAOYSA-N"]
[1770,145.93436,"H2O5S2","metabisulfite",null,19.982619773584688,null,null,"Metacyc",{"$nulls":5},"CPD-7987",null,29251,null,"WBZKQQHYRPRKNJ-UHFFFAOYSA-L"]
[1771,145.94568,"C3H5Cl3","1,2,3-Trichloropropane",null,5.8535470956866735,null,null,"KEGG",null,null,"C14400",{"$nulls":3},"96-18-4",null,null,"CFXQEHVMCRXUSD-UHFFFAOYSA-N"]
[1772,145.96901,"C6H4Cl2","1,4-Dichlorobenzene",null,5.626207973584147,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","gamma-Hexachlorocyclohexane degradation__1,4-Dichlorobenzene degradation","tbr00361+C07092","C07092",null,null,"14-DICHLOROBENZENE","106-46-7",536,null,"OCJBOOLMMGQPQU-UHFFFAOYSA-N"]
[1773,145.96901,"C6H4Cl2","1,2-Dichlorobenzene",null,5.626207973584147,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","1,2-dichlorobenzene degradation",null,"C14328",null,null,"O-DICHLOROBENZENE","95-50-1",34045,null,"RFFLAFLAYFXFSW-UHFFFAOYSA-N"]
[1774,145.96901,"C6H4Cl2","1,3-dichlorobenzene",null,5.626207973584147,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","1,3-dichlorobenzene degradation",{"$nulls":4},"CPD-10603",null,36693,null,"ZPQOPVIELGIULI-UHFFFAOYSA-N"]
[1775,145.99954,"C3H3N4OCl","2-Chloro-4-hydroxy-6-amino-1,3,5-triazine",null,8.438391109778996,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Atrazine degradation","tbr00791+C08735","C08735",{"$nulls":3},"38862-29-2",1041,null,"GHCVXTFBVDVFGE-UHFFFAOYSA-N"]
[1776,146.01346,"C6H7O2Cl","3-Chloro-cis-1,2-dihydroxycyclohexa-3,5-diene",null,7.9403396299988485,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","gamma-Hexachlorocyclohexane degradation","tbr00361+C12837","C12837",null,null,"CPD-10609",{"$nulls":3},"CEKJBAXHIQWXBY-RITPCOANSA-N"]
[1777,{"v":146.015,"d":"146.01500"},"C4H6N2O2S","ZAPA",null,13.558399372100638,null,null,"KEGG",null,null,"C13695",{"$nulls":3},"92138-10-8",null,null,"QEYNZJBVNYDZKZ-UPHRSURJSA-N"]
[1778,146.02152,"C5H6O5","2-Oxoglutarate",8.07,7.6881461197205585,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Citrate cycle (TCA cycle)__Ascorbate and aldarate metabolism__Glutamate metabolism__Alanine and aspartate metabolism__Lysine biosynthesis__Histidine metabolism__D-Glutamine and D-glutamate metabolism__Glyoxylate and dicarboxylate metabolism","tbr00020+C00026","C00026",null,"HMDB00208","2-KETOGLUTARATE","328-50-7",1253,119,"KPGXRSRHYNQIFN-UHFFFAOYSA-N"]
[1779,146.02152,"C5H6O5","Methyloxaloacetate",null,7.310298503024937,null,"Carbohydrate Metabolism","KEGG_Metacyc","C5-Branched dibasic acid metabolism","tbr00660+C06030","C06030",null,null,"METHYLOXALO-ACETATE",null,6885,null,"CXJNNMFPXAHDPF-REOHCLBHSA-N"]
[1780,146.02152,"C5H6O5","D-erythro-Ascorbate",null,9.18556283485731,null,null,"KEGG_Metacyc",null,null,"C06316",null,null,"CPD-1789",null,4272,null,"ZZZCUOFIHGPKAK-UWTATZPHSA-N"]
[1781,146.02152,"C5H6O5","Oxaloacetate 4-methyl ester",null,7.385655502214087,null,null,"KEGG_Metacyc",null,null,"C03716",null,null,"CPD-521",null,7813,null,"MAIRDOOJJIGWBJ-UHFFFAOYSA-N"]
[1782,146.02152,"C5H6O5","5-hydroxy-2,4-dioxopentanoate",null,8.08144266747989,null,null,"KEGG_Metacyc",null,null,"C05406",null,null,"5-OH-2-4-DIOXOPENTANOATE",{"$nulls":3},"PHPQIPPBBQUFII-UHFFFAOYSA-N"]
[1783,146.02152,"C5H6O5","[GL (2:0)] 1,2-diacyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Diradylglycerols",null,null,"LMGL02010000",{"$nulls":3},17815]
[1784,146.02152,"C5H6O5","acetonedicarboxylate",null,7.298531270931793,null,"Biosynthesis of Secondary Metabolites","Metacyc","cocaine biosynthesis",{"$nulls":4},"CPD-9778",{"$nulls":3},"OXTNCQMOKLOUAM-UHFFFAOYSA-L"]
[1785,146.02239,"C6H10S2","Diallyl disulfide",null,5.320254087038281,null,null,"KEGG",null,null,"C08369",{"$nulls":3},"2179-57-9",4488,null,"PFRGXCVKLLPLIP-UHFFFAOYSA-N"]
[1786,146.03276,"C4H6N2O4","3-Oxo-3-ureidopropanoate",null,9.45642261108361,"TBR","Nucleotide Metabolism","KEGG_Metacyc","Pyrimidine metabolism","tbr00240+C15607","C15607",null,null,"CPD-7299",null,49047,null,"UCUUMUFWVSUBOL-UHFFFAOYSA-N"]
[1787,146.03276,"C4H6N2O4","5-N-Methyloxaluric acid",null,10.199216447069265,null,null,"KEGG",null,null,"C11117",{"$nulls":6},"APOPSBQCJFDMQQ-UHFFFAOYSA-N"]
[1788,146.03276,"C4H6N2O4","ureidoacrylate peracid",null,8.434259447703951,null,null,"Metacyc",{"$nulls":5},"CPD0-2338"]
[1789,146.03678,"C9H6O2","Coumarin",null,6.374826207329493,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc_HMDB","Phenylpropanoid biosynthesis","tbr00940+C05851","C05851",null,"HMDB01218","COUMARIN","91-64-5",3906,3525,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N"]
[1790,146.03678,"C9H6O2","Phenylpropiolicacid",null,5.990851430394521,null,null,"HMDB",{"$nulls":4},"HMDB02359",{"$nulls":3},6644,"XNERWVPQCYSMLC-UHFFFAOYSA-N"]
[1791,146.04015,"C6H10O2S","THTA",null,6.558311916073885,null,null,"KEGG",null,null,"C11072",{"$nulls":6},"YNFYCBDMMKUYKX-UHFFFAOYSA-N"]
[1792,146.04801,"C8H6N2O","1(2H)-Phthalazinone",null,7.027726015330526,null,null,"KEGG",null,null,"C14473",{"$nulls":3},"119-39-1",34023,null,"IJAPPYDYQCXOEF-UHFFFAOYSA-N"]
[1793,146.05791,"C6H10O4","Adipate",null,6.529255901172086,"TBR","Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Caprolactam degradation","tbr00930+C06104","C06104","LMFA01170048","HMDB00448","ADIPATE","124-04-9",2489,115,"WNLRTRBMVRJNCN-UHFFFAOYSA-N"]
[1795,146.05791,"C6H10O4","(S)-2-Aceto-2-hydroxybutanoate",null,7.12886684183484,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Valine, leucine and isoleucine biosynthesis","tbr00290+C06006","C06006",null,"HMDB06900","2-ACETO-2-HYDROXY-BUTYRATE","3142-65-2",null,null,"VUQLHQFKACOHNZ-LURJTMIESA-N"]
[1796,146.05791,"C6H10O4","[FA oxo,hydroxy(6:0)] 2-oxo-4-hydroxy-hexanoic acid",null,6.879762116428573,"TBR","Lipids: Fatty Acyls","KEGG_Lipidmaps","Toluene and xylene degradation","tbr00622+C06762","C06762","LMFA01050343",{"$nulls":3},1839,35691,"ALFQPWXBAWHVDP-UHFFFAOYSA-N"]
[1797,146.05791,"C6H10O4","2-Dehydropantoate",null,6.932251618879347,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Pantothenate and CoA biosynthesis","tbr00770+C00966","C00966",null,null,"2-DEHYDROPANTOATE",null,1071,null,"PKVVTUWHANFMQC-UHFFFAOYSA-N"]
[1798,146.05791,"C6H10O4","(R)-4-Dehydropantoate",null,7.489968658841406,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Pantothenate and CoA biosynthesis","tbr00770+C01053","C01053",null,null,"CPD-376",null,329,null,"HVMPYIKTQSOMHA-UHFFFAOYSA-N"]
[1801,146.05791,"C6H10O4","(R)-3-Hydroxy-3-methyl-2-oxopentanoate",null,6.8309374018881694,"TBR","Amino Acid Metabolism","KEGG","Valine, leucine and isoleucine biosynthesis","tbr00290+C14463","C14463",{"$nulls":4},34008,null,"YJVOWRAWFXRESP-ZCFIWIBFSA-N"]
[1794,146.05791,"C6H10O4","[FA hydroxy,methyl,oxo(5:0)] 3-hydroxy-3-methyl-2-oxo-pentanoic acid",null,6.8309374018881694,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Fatty Acids and Conjugates",null,"C04237","LMFA01020278",null,"CPD-12013",null,1523,34692,"YJVOWRAWFXRESP-UHFFFAOYSA-N"]
[1799,146.05791,"C6H10O4","Mevaldate",null,8.64717904601882,null,null,"KEGG_Metacyc",null,null,"C00772",null,null,"MEVALDATE","541-07-1",6913,null,"IWRRRSOSYPFCDM-UHFFFAOYSA-N"]
[1800,146.05791,"C6H10O4","3-Hydroxy-5-oxohexanoate",null,7.723348996091609,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Benzoate degradation via CoA ligation","tbr00632+C16272","C16272",null,null,"CPD-19","109138-72-9",null,null,"APWDZEIBFNZVND-UHFFFAOYSA-N"]
[1802,146.05791,"C6H10O4","2-Aceto-2-hydroxybutanoate",null,7.12886684183484,null,null,"KEGG",null,null,"C00659",{"$nulls":6},"VUQLHQFKACOHNZ-UHFFFAOYSA-N"]
[1803,146.05791,"C6H10O4","D-galactal",null,9.900664573082896,null,null,"Metacyc",{"$nulls":5},"CPD0-1300",{"$nulls":3},"YVECGMZCTULTIS-HSUXUTPPSA-N"]
[1804,146.05791,"C6H10O4","Methylglutaricacid",null,6.81681790310178,null,null,"HMDB",{"$nulls":4},"HMDB00752",{"$nulls":3},5720,"XJMMNTGIMDZPMU-UHFFFAOYSA-N"]
[1805,146.05791,"C6H10O4","Monomethylglutaricacid",null,6.691999722581444,null,null,"HMDB",{"$nulls":4},"HMDB00858",{"$nulls":3},5821,"IBMRTYCHDPMBFN-UHFFFAOYSA-N"]
[1806,146.05791,"C6H10O4","2-2-Dimethylsuccinicacid",null,6.721913046035065,null,null,"HMDB",{"$nulls":4},"HMDB02074",{"$nulls":3},6473,"GOHPTLYPQCTZSE-UHFFFAOYSA-N"]
[1807,146.05791,"C6H10O4","Solerol",null,9.36349208128988,null,null,"HMDB",{"$nulls":4},"HMDB02173",{"$nulls":3},6526,"QFCPIZSGDXQFDK-UHFFFAOYSA-N"]
[1808,146.05791,"C6H10O4","2-Methylglutaric acid",null,6.628679619289072,null,null,"HMDB",{"$nulls":4},"HMDB00422",null,"617-62-9",null,5411,"AQYCMVICBNBXNA-UHFFFAOYSA-N"]
[1809,146.06914,"C5H10N2O3","L-Glutamine",19.02,16.99109032818145,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glutamate metabolism__Purine metabolism__Pyrimidine metabolism__D-Glutamine and D-glutamate metabolism__Nitrogen metabolism","tbr00250+C00064","C00064",null,"HMDB00641","GLN","56-85-9",6227,18,"ZDXPYRJPNDTMRX-VKHMYHEASA-N"]
[1811,146.06914,"C5H10N2O3","D-Glutamine",null,16.99109032818145,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","D-Glutamine and D-glutamate metabolism","tbr00471+C00819","C00819",null,"HMDB03423","GLUTAMIDE","5959-95-5",4184,6926,"ZDXPYRJPNDTMRX-GSVOUGTGSA-N"]
[1812,146.06914,"C5H10N2O3","3-Ureidoisobutyrate",null,8.22924599899224,"TBR","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism","tbr00240+C05100","C05100",null,"HMDB02031","3-UREIDO-ISOBUTYRATE",null,1670,null,"PHENTZNALBMCQD-UHFFFAOYSA-N"]
[1810,146.06914,"C5H10N2O3","Ala-Gly",20.68,20.435303308625738,null,"Peptide(di-)","Metacyc_Peptides_HMDB","Polar peptide",{"$nulls":3},"HMDB06899","ALA-GLY",{"$nulls":3},"CXISPYVYMQWFLE-UHFFFAOYSA-N"]
[1813,146.06914,"C5H10N2O3","glycylsarcosine",null,21.771471288370382,null,null,"Metacyc",{"$nulls":5},"CPD0-1914",{"$nulls":3},"VYAMLSCELQQRAE-UHFFFAOYSA-N"]
[1814,146.06914,"C5H10N2O3","N-methyl-N-carbamoyl-D-alanine",null,8.449332380360183,null,null,"Metacyc",{"$nulls":5},"N-METHYL-N-CARBAMOYL-D-ALANINE",{"$nulls":3},"PSXXKGJXVFZKFB-UHFFFAOYSA-M"]
[1815,146.08038,"C4H10N4O2","&beta;-guinidoxypropionamide",null,19.236206701726204,null,null,"Metacyc",{"$nulls":5},"CPD-6944"]
[1816,{"v":146.0844,"d":"146.08440"},"C9H10N2","Dimethylbenzimidazole",null,8.088290627395825,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc_HMDB","Riboflavin metabolism__Porphyrin and chlorophyll metabolism","tbr00740+C03114","C03114",null,"HMDB03701","DIMETHYLBENZIMIDAZOLE","582-60-5",4620,null,"LJUQGASMPRMWIW-UHFFFAOYSA-N"]
[1817,{"v":146.0844,"d":"146.08440"},"C9H10N2","Myosmine",null,13.323019560876045,null,null,"KEGG",null,null,"C10160",{"$nulls":3},"532-12-7",null,null,"DPNGWXJMIILTBS-UHFFFAOYSA-N"]
[1818,{"v":146.0844,"d":"146.08440"},"C9H10N2","3-aminomethylindole",null,13.215290503557581,null,null,"Metacyc","gramine biosynthesis",{"$nulls":4},"CPD-8913",{"$nulls":3},"JXYGLMATGAAIBU-UHFFFAOYSA-O"]
[1819,146.09429,"C7H14O3","[FA hydroxy(7:0)] 2-hydroxy-heptanoic acid",null,5.982008477631351,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050016",{"$nulls":5},"RGMMREBHCYXQMA-UHFFFAOYSA-N"]
[1820,146.09429,"C7H14O3","[FA hydroxy(7:0)] 4-hydroxy-heptanoic acid",null,6.275606378368975,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050017",{"$nulls":5},"MYCCAWPBMVOJQF-UHFFFAOYSA-N"]
[1821,146.09429,"C7H14O3","[FA hydroxy(7:0)] 5-hydroxy-heptanoic acid",null,6.275651724659731,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050018",{"$nulls":5},"ICKVZOWXZYBERI-UHFFFAOYSA-N"]
[1822,146.09429,"C7H14O3","[FA hydroxy(7:0)] 7-hydroxy-heptanoic acid",null,6.162749865686082,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050019",{"$nulls":5},"PNAJBOZYCFSQDJ-UHFFFAOYSA-N"]
[1823,146.09429,"C7H14O3","[FA hydroxy(7:0)] 6-hydroxy-heptanoic acid",null,6.325424057658762,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050225",{"$nulls":5},"UBIZMIFHVVCVEJ-UHFFFAOYSA-N"]
[1824,146.09429,"C7H14O3","[FA hydroxy(7:0)] 6R-hydroxy-heptanoic acid",null,6.325424057658762,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050261",{"$nulls":5},"UBIZMIFHVVCVEJ-ZCFIWIBFSA-N"]
[1825,146.09429,"C7H14O3","ethyl-(2R)-methyl-(3S)-hydroxybutanoate",null,6.5262617240916025,null,null,"Metacyc",{"$nulls":5},"ETHYL-2R-METHYL-3S-HYDROXYBUTANOATE",{"$nulls":3},"BZFWGBFTIQSEBN-RITPCOANSA-N"]
[1826,146.09429,"C7H14O3","3-Hydroxyisoheptanoicacid",null,6.433567364852029,null,"Lipids: Fatty Acyls","HMDB",{"$nulls":4},"HMDB02207",{"$nulls":3},6547,"SCAWECGFPWPHAR-UHFFFAOYSA-N"]
[1827,146.10553,"C6H14N2O2","L-Lysine",28.98,36.15463723302002,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Lysine biosynthesis__Lysine degradation__Biotin metabolism__Alkaloid biosynthesis II","tbr00300+C00047","C00047",null,"HMDB00182","LYS","56-87-1",6264,25,"KDXKERNSBIXSRK-YFKPBYRVSA-N"]
[1828,146.10553,"C6H14N2O2","D-Lysine",null,36.15463723302002,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Lysine degradation","tbr00310+C00739","C00739",null,"HMDB03405","CPD-219","923-27-3",4203,6919,"KDXKERNSBIXSRK-RXMQYKEDSA-N"]
[1829,146.10553,"C6H14N2O2","(3S)-3,6-Diaminohexanoate",null,46.72131642786118,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Lysine degradation","tbr00310+C01142","C01142",null,"HMDB12114","CPD-233","504-21-2",206,null,"QKEWQOJCHPFEAF-YFKPBYRVSA-N"]
[1830,146.10553,"C6H14N2O2","(3S,5S)-3,5-Diaminohexanoate",null,50.812519843484225,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Lysine degradation","tbr00310+C01186","C01186",null,"HMDB12115","CPD-1067","34281-55-5",220,null,"NGDLSXMSQYUVSJ-WHFBIAKZSA-N"]
[1831,146.10553,"C6H14N2O2","2,5-Diaminohexanoate",null,38.573136446358106,"TBR","Amino Acid Metabolism","KEGG_Metacyc","Lysine degradation","tbr00310+C05161","C05161",null,null,"CPD-1066",null,928,null,"CEVCRLBFUJAKOG-UHFFFAOYSA-N"]
[1832,146.10553,"C6H14N2O2","(R)-&beta;-lysine",null,46.72131642786118,null,null,"Metacyc",{"$nulls":5},"CPD0-1032"]
[1833,146.10553,"C6H14N2O2","D-erythro-3,5-diaminohexanoate",null,50.812519843484225,null,null,"Metacyc",{"$nulls":5},"CPD-7703",{"$nulls":3},"NGDLSXMSQYUVSJ-UHFFFAOYSA-O"]
[1834,146.10608,"C6H15N2O2","mildronate",null,15.568408248671988,null,null,"Metacyc",{"$nulls":5},"CPD-10661",{"$nulls":3},"PVBQYTCFVWZSJK-UHFFFAOYSA-N"]
[1835,146.13068,"C8H18O2","Octane-1,8-diol",null,5.854270214118559,null,null,"KEGG",null,null,"C14218",{"$nulls":3},"629-41-4",34901,null,"OEIJHBUUFURJLI-UHFFFAOYSA-N"]
[1836,146.13068,"C8H18O2","2-Ethyl-1,3-hexanediol",null,6.103484254845751,null,null,"KEGG",null,null,"C14271",{"$nulls":3},"94-96-2",null,null,"RWLALWYNXFYRGW-UHFFFAOYSA-N"]
[1837,146.13068,"C8H18O2","1,2-Octanediol",null,5.794131149992323,null,null,"KEGG",null,null,"C14273",{"$nulls":3},"1117-86-8",34056,null,"AEIJTFQOBWATKX-UHFFFAOYSA-N"]
[1838,146.15315,"C6H18N4","Trientine",null,306.8597966322157,null,null,"KEGG",null,null,"C07166",{"$nulls":3},"112-24-3",9705,null,"VILCJCGEZXAXTO-UHFFFAOYSA-N"]
[1839,146.98356,"C3H2N3O2Cl","2-Chloro-4,6-dihydroxy-1,3,5-triazine",null,8.11425340733254,null,null,"KEGG",null,null,"C08736",{"$nulls":3},"69125-10-6",1040,null,"YDHNHFNGJCKAIZ-UHFFFAOYSA-N"]
[1840,147.03203,"C8H5NO2","Indole-5,6-quinone",null,9.28513428210606,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Tyrosine metabolism","tbr00350+C05579","C05579",null,"HMDB06779","CPD-12373",null,5912,null,"IGGVVGHJSQSLFO-UHFFFAOYSA-N"]
[1841,147.03203,"C8H5NO2","Isatin",null,6.534790143179453,null,null,"KEGG_Metacyc","indole-3-acetate degradation to anthranilate",null,"C11129",null,null,"ISATIN","91-56-5",5978,null,"JXDYKVIHCLTXOP-UHFFFAOYSA-N"]
[1842,{"v":147.0354,"d":"147.03540"},"C5H9NO2S","Thiomorpholine 3-carboxylate",null,14.62235360182848,null,null,"KEGG_Metacyc",null,null,"C03901",null,null,"THIOMORPHOLINE-3-CARBOXYLATE","20960-92-3",9559,null,"JOKIQGQOKXGHDV-UHFFFAOYSA-N"]
[1843,147.03924,"C2H5N5O3","N-Methyl-N'-nitro-N-nitrosoguanidine",null,9.219582312722466,null,null,"KEGG",null,null,"C14592",{"$nulls":3},"70-25-7",21759,null,"VZUNGTLZRAYYDE-UHFFFAOYSA-N"]
[1844,147.05316,"C5H9NO4","L-Glutamate",18.08,14.43684563054883,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__Glutamate metabolism__Histidine metabolism__D-Glutamine and D-glutamate metabolism__Glutathione metabolism_Butanoate metabolism_C5-Branched dibasic acid metabolism_Porphyrin and chlorophyll metabolism_Nitrogen metabolism","tbr00330+C00025","C00025",null,"HMDB00148","GLT","56-86-0",6224,19,"WHUUTDBJXJRKMK-VKHMYHEASA-N"]
[1846,147.05316,"C5H9NO4","D-Glutamate",null,14.43684563054883,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glutamate metabolism__D-Glutamine and D-glutamate metabolism__Vitamin B6 metabolism","tbr00250+C00217","C00217",null,"HMDB03339","D-GLT","6893-26-1",4183,295,"WHUUTDBJXJRKMK-GSVOUGTGSA-N"]
[1845,147.05316,"C5H9NO4","O-Acetyl-L-serine",15.15,14.965761433335233,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Cysteine metabolism__Selenoamino acid metabolism__Zeatin biosynthesis__Sulfur metabolism","tbr00270+C00979","C00979",null,"HMDB03011","ACETYLSERINE","5147-00-2",7668,3270,"VZXPDPZARILFQX-BYPYZUCNSA-N"]
[1847,147.05316,"C5H9NO4","L-4-Hydroxyglutamate semialdehyde",null,17.996826190776726,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism","tbr00330+C05938","C05938",null,"HMDB06556","L-4-HYDROXYGLUTAMATE_SEMIALDEHYDE",null,6169,null,"XCXUZPXOFFRGGP-DMTCNVIQSA-N"]
[1849,147.05316,"C5H9NO4","L-threo-3-Methylaspartate",null,14.339375293272761,"TBR","Carbohydrate Metabolism","KEGG_Metacyc","C5-Branched dibasic acid metabolism","tbr00660+C03618","C03618",null,null,"L-THREO-3-METHYL-ASPARTATE","31571-69-4",6334,null,"LXRUAYBIUSUULX-HRFVKAFMSA-N"]
[1851,147.05316,"C5H9NO4","2-Oxo-4-hydroxy-5-aminovalerate",null,16.70144424397874,"TBR","Amino Acid Metabolism","KEGG","Arginine and proline metabolism","tbr00330+C05941","C05941",{"$nulls":6},"ICMJZHFYQVZYQN-GSVOUGTGSA-N"]
[1848,147.05316,"C5H9NO4","N-Methyl-D-aspartic acid",null,14.541400572616899,null,null,"KEGG_Metacyc_HMDB",null,null,"C12269",null,"HMDB02393","CPD-10705",null,31882,6662,"HOKKHZGPKSLGJE-GSVOUGTGSA-N"]
[1850,147.05316,"C5H9NO4","N-(Carboxymethyl)-D-alanine",null,14.990742922282642,null,null,"KEGG_Metacyc",null,null,"C03790",null,null,"CPD-312",null,7096,null,"XYUPSBLFPTWJLC-GSVOUGTGSA-N"]
[1852,147.05316,"C5H9NO4","Isoglutamate",null,15.701592958804184,null,null,"KEGG",null,null,"C05574",{"$nulls":4},6018,null,"BBJIPMIXTXKYLZ-UHFFFAOYSA-N"]
[1853,147.05316,"C5H9NO4","2-keto-4-hydroxy-5-aminovalerate",null,16.70144424397874,null,null,"Metacyc",{"$nulls":5},"2-KETO-4-HYDROXY-5-AMINO-VALERATE",{"$nulls":3},"ICMJZHFYQVZYQN-UHFFFAOYSA-N"]
[1854,147.05316,"C5H9NO4","N-hydroxy-N-isopropyloxamate",null,8.035468101664813,null,null,"Metacyc",{"$nulls":5},"CPD0-1218",{"$nulls":3},"QVIOSGUKMDGWNN-UHFFFAOYSA-M"]
[1855,147.05316,"C5H9NO4","&alpha;-methyl-DL-aspartate",null,14.650487948942057,null,null,"Metacyc",{"$nulls":5},"CPD0-1614"]
[1856,147.05316,"C5H9NO4","3-(carboxymethyl-amino)-propionate",null,14.622977275640872,null,null,"Metacyc",{"$nulls":5},"CPD-9405",{"$nulls":3},"GAUBNQMYYJLWNF-UHFFFAOYSA-M"]
[1857,147.05316,"C5H9NO4","N-Acetylserine",null,9.525112071206037,null,null,"HMDB",{"$nulls":4},"HMDB02931",null,"16354-58-8",null,308,"JJIHLJJYMXLCOY-BYPYZUCNSA-N"]
[1858,147.06439,"C4H9N3O3","L-Albizziine",null,20.07405280731735,null,null,"KEGG",null,null,"C08264",{"$nulls":3},"1483-07-4",null,null,"GZYFIMLSHBLMKF-REOHCLBHSA-N"]
[1859,147.06841,"C9H9NO","3-Methyloxindole",null,6.521116010213376,null,null,"KEGG_Metacyc",null,null,"C02366",null,null,"3-METHYLOXINDOLE","1504-06-9",1608,null,"BBZCPUCZKLTAJQ-UHFFFAOYSA-N"]
[1860,147.06841,"C9H9NO","Indole-3-carbinol",null,6.620461741276733,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB05785","CPDQT-428",null,24814,null,"IVYPNXXAYMYVSP-UHFFFAOYSA-N"]
[1861,147.06841,"C9H9NO","2-Indanone oxime",null,6.420563818274806,null,null,"KEGG",null,null,"C14639",{"$nulls":3},"3349-63-1",null,null,"UJLFLOAXKVGYIA-UHFFFAOYSA-N"]
[1862,147.07178,"C6H13NOS","5-methylthiopentanaldoxime",null,6.3904680796585005,null,null,"KEGG_Metacyc",null,null,"C17245",null,null,"CPDQT-341",null,50700,null,"KNFFJJFEYQLINT-FNORWQNLSA-N"]
[1863,147.08954,"C6H13NO3","Fagomine",null,29.09156731014017,null,null,"KEGG",null,null,"C10144",{"$nulls":3},"53185-12-9",null,null,"YZNNBIPIQWYLDM-HSUXUTPPSA-N"]
[1864,147.08954,"C6H13NO3","N-hydroxyisoleucine",null,6.908125904572515,null,null,"Metacyc","lotaustralin biosynthesis __ superpathway of linamarin and lotaustralin biosynthesis",{"$nulls":4},"CPD-10271",{"$nulls":3},"YEGAKLYOVHUQIJ-UHFFFAOYSA-M"]
[1865,{"v":147.1048,"d":"147.10480"},"C10H13N","Actinidine",null,7.769341519259476,null,null,"KEGG",null,null,"C09910",{"$nulls":3},"524-03-8",2443,null,"ZHQQRIUYLMXDPP-ZETCQYMHSA-N"]
[1866,147.90496,"C2Cl3F","trichlorofluoroethene",null,6.046558758417054,null,null,"Metacyc",{"$nulls":5},"TRICHLOROFLUOROETHENE",{"$nulls":3},"LFMIQNJMJJKICW-UHFFFAOYSA-N"]
[1867,147.92495,"C2H3OCl3","Trichloroethanol",null,6.750452047827752,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Metabolism of xenobiotics by cytochrome P450","tbr00980+C07490","C07490",null,null,"CPD-9673","115-20-8",9685,1643,"KPWDGTGXUYRARH-UHFFFAOYSA-N"]
[1868,147.98466,"C6H6Cl2","5,6-Dichloro-1,3-cyclohexadiene",null,5.954585135780457,null,null,"KEGG",null,null,"C11352",{"$nulls":6},"JUIXSAKXHQVSIM-UHFFFAOYSA-N"]
[1869,147.99272,"C5H5O3Cl","2-Hydroxy-3-chloropenta-2,4-dienoate",null,7.01926547666422,null,null,"KEGG",null,null,"C11353",{"$nulls":6},"XZOBUTBZRFDQBU-ARJAWSKDSA-N"]
[1870,148.00079,"C4H4O6","Dihydroxyfumarate",null,8.679804113190944,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Glyoxylate and dicarboxylate metabolism","tbr00630+C00975","C00975",null,"HMDB02050","CPD-640","133-38-0",4593,6460,"BZCOSCNPHJNQBP-OWOJBTEDSA-N"]
[1871,148.00079,"C4H4O6","2-Hydroxy-3-oxosuccinate",null,9.20298614835084,"TBR","Carbohydrate Metabolism","KEGG_Metacyc","Glyoxylate and dicarboxylate metabolism","tbr00630+C03459","C03459",null,null,"CPD-66",null,1124,null,"RMHHUKGVZFVHED-UHFFFAOYSA-N"]
[1872,148.01941,"C5H8O3S","[FA oxo,methyl(4:0)] 2-oxo-4-methylthio-butanoic acid",null,6.331380875739917,"TBR","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Methionine metabolism","tbr00270+C01180","C01180","LMFA01060170","HMDB01553","CPD-479","583-92-6",1902,6319,"SXFSQZDSUWACKX-UHFFFAOYSA-N"]
[1874,148.03718,"C5H8O5","D-Xylonolactone",null,11.129488043380292,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Pentose and glucuronate interconversions","tbr00040+C02266","C02266",null,"HMDB11676","CPD-360",null,4264,null,"XXBSUZSONOQQGK-FLRLBIABSA-N"]
[1877,148.03718,"C5H8O5","2-Dehydro-3-deoxy-L-arabinonate",null,8.695333149846828,"TBR","Carbohydrate Metabolism","KEGG_Metacyc","Ascorbate and aldarate metabolism","tbr00053+C00684","C00684",null,null,"CPD-1134","3495-27-0",1061,null,"UQIGQRSJIKIPKZ-GSVOUGTGSA-N"]
[1878,148.03718,"C5H8O5","L-Arabinono-1,4-lactone",null,10.68478317818279,"TBR","Carbohydrate Metabolism","KEGG_Metacyc","Ascorbate and aldarate metabolism","tbr00053+C01114","C01114",null,null,"CPD-368",null,6180,null,"CUOKHACJLGPRHD-YVZJFKFKSA-N"]
[1879,148.03718,"C5H8O5","(R)-2-Methylmalate",null,8.142368258422566,"TBR","Amino Acid Metabolism","KEGG_Metacyc","Valine, leucine and isoleucine biosynthesis__C5-Branched dibasic acid metabolism","tbr00290+C02612","C02612",null,null,"S-CITRAMALATE","2306-22-1",315,null,"XFTRTWQBIOMVPK-RXMQYKEDSA-N"]
[1880,148.03718,"C5H8O5","(S)-2-Methylmalate",null,8.142368258422566,"TBR","Carbohydrate Metabolism","KEGG_Metacyc","Propanoate metabolism__C5-Branched dibasic acid metabolism","tbr00640+C02614","C02614",null,null,"CPD-31","6236-09-05",385,null,"XFTRTWQBIOMVPK-YFKPBYRVSA-N"]
[1881,148.03718,"C5H8O5","2-Dehydro-3-deoxy-D-xylonate",null,8.695333149846828,"TBR","Carbohydrate Metabolism","KEGG_Metacyc","Pentose and glucuronate interconversions__Ascorbate and aldarate metabolism","tbr00040+C03826","C03826",null,null,"2-DH-3-DO-D-ARABINONATE",null,1060,null,"UQIGQRSJIKIPKZ-VKHMYHEASA-N"]
[1887,148.03718,"C5H8O5","D-erythro-3-Methylmalate",null,8.023624616300449,"TBR","Amino Acid Metabolism","KEGG","Valine, leucine and isoleucine biosynthesis__C5-Branched dibasic acid metabolism","tbr00290+C06032","C06032",{"$nulls":4},4271,null,"NPYQJIHHTGFBLN-STHAYSLISA-N"]
[1873,148.03718,"C5H8O5","(R)-2-Hydroxyglutarate",7.59,8.077018283439232,null,"Amino Acid Metabolism","KEGG_Metacyc_HMDB","glutamate degradation V (via hydroxyglutarate)",null,"C01087",null,"HMDB00606","R-2-HYDROXYGLUTARATE","13095-47-1",310,5581,"HWXBTNAVRSUOJR-GSVOUGTGSA-N"]
[1875,148.03718,"C5H8O5","(S)-2-Hydroxyglutarate",null,8.077018283439232,null,null,"KEGG_Metacyc_HMDB",null,null,"C03196",null,"HMDB00694","CPD-381","13095-48-2",380,4151,"HWXBTNAVRSUOJR-VKHMYHEASA-N"]
[1876,148.03718,"C5H8O5","D-Arabinono-1,4-lactone",null,10.68478317818279,null,"Carbohydrate Metabolism","KEGG_Metacyc","D-arabinose degradation III",null,"C00652",null,null,"CPD-356","2782-09-04",4102,3272,"CUOKHACJLGPRHD-JJYYJPOSSA-N"]
[1882,148.03718,"C5H8O5","L-Arabinono-1,5-lactone",null,11.129488043380292,null,"Carbohydrate Metabolism","KEGG_Metacyc",null,null,"C05405",null,null,"L-ARABINO-1-5-LACTONE",{"$nulls":3},"XXBSUZSONOQQGK-YVZJFKFKSA-N"]
[1883,148.03718,"C5H8O5","L-threo-3-Methylmalate",null,8.023624616300449,null,"Carbohydrate Metabolism","KEGG_Metacyc","C5-Branched dibasic acid metabolism","tbr00660+C06029","C06029",null,null,"CPD-7066",{"$nulls":3},"NPYQJIHHTGFBLN-HRFVKAFMSA-N"]
[1884,148.03718,"C5H8O5","D-Xylono-1,4-lactone",null,10.68478317818279,null,null,"KEGG_Metacyc",null,null,"C02753",null,null,"D-XYLONO-14-LACTONE","15384-37-9",4263,null,"CUOKHACJLGPRHD-FLRLBIABSA-N"]
[1885,148.03718,"C5H8O5","L-Xylono-1,4-lactone",null,10.68478317818279,null,null,"KEGG_Metacyc",null,null,"C02994",null,null,"L-XYLONO-14-LACTONE",null,6324,null,"CUOKHACJLGPRHD-NUNKFHFFSA-N"]
[1886,148.03718,"C5H8O5","Citramalate",null,8.142368258422566,null,null,"KEGG_HMDB",null,null,"C00815",null,"HMDB00426",null,"2306-22-1",3725,3273,"XFTRTWQBIOMVPK-UHFFFAOYSA-N"]
[1888,148.03718,"C5H8O5","D-threo-3-Methylmalate",null,8.023624616300449,null,"Carbohydrate Metabolism","KEGG","C5-Branched dibasic acid metabolism","tbr00660+C06031","C06031",{"$nulls":4},4281,null,"NPYQJIHHTGFBLN-PWNYCUMCSA-N"]
[1889,148.03718,"C5H8O5","2-dehydro-3-deoxy-D-pentonate",null,9.245393742002273,null,null,"Metacyc",{"$nulls":5},"CPD-1783",{"$nulls":3},"IKJKXYBXPNJSBX-RJRFIUFISA-M"]
[1890,148.03718,"C5H8O5","3-Hydroxyglutaricacid",null,8.185885596645107,null,"Lipids: Fatty Acyls","HMDB",{"$nulls":4},"HMDB00428",{"$nulls":3},5417,"ZQHYXNSQOIDNTL-UHFFFAOYSA-N"]
[1891,148.04841,"C4H8N2O4","O-Carbamoyl-L-serine",null,16.15379931797812,null,null,"KEGG_Metacyc",null,null,"C03015",null,null,"CPD-677","2105-23-9",7677,null,"MYFVWSDZEBSNKM-REOHCLBHSA-N"]
[1892,148.04841,"C4H8N2O4","L-Aspartylhydroxamate",null,20.58557052691175,null,null,"KEGG_Metacyc",null,null,"C03124",null,null,"CPD-11551",null,52794,null,"ZBYVTTSIVDYQSO-REOHCLBHSA-N"]
[1893,148.04841,"C4H8N2O4","&alpha;-L-aspartylhydroxamate",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-408"]
[1894,148.05243,"C9H8O2","trans-Cinnamate",null,5.927379941309285,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Phenylalanine metabolism__Phenylpropanoid biosynthesis__Alkaloid biosynthesis II","tbr00360+C00423","C00423",null,"HMDB00930","CPD-674","140-10-3",10720,5880,"WBYWAXJHAXSJNI-VOTSOKGWSA-N"]
[1895,148.05243,"C9H8O2","4-Hydroxycinnamyl aldehyde",null,6.186639292753734,"TBR","Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Phenylpropanoid biosynthesis","tbr00940+C05608","C05608",null,null,"COUMARALDEHYDE","2538-87-6",null,null,"CJXMVKYNVIGQBS-OWOJBTEDSA-N"]
[1896,148.05243,"C9H8O2","Dihydrocoumarin",null,6.305209018451414,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Fluorene degradation","tbr00628+C02274","C02274",null,null,"DIHYDROCOUMARIN","119-84-6",4560,null,"VMUXSMXIQBNMGZ-UHFFFAOYSA-N"]
[1897,148.05243,"C9H8O2","3-Hydroxy-1-indanone",null,7.181380986458738,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Fluorene degradation","tbr00628+C07720","C07720",null,null,"3H1INDANONE","26976-59-0",null,null,"UOBZGMJWBBQSLX-UHFFFAOYSA-N"]
[1898,148.05243,"C9H8O2","3-Isochromanone",null,6.554749356132537,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Fluorene degradation","tbr00628+C07728","C07728",null,null,"ISOCHROMANONE","4385-35-7",null,null,"ILHLUZUMRJQEAH-UHFFFAOYSA-N"]
[1899,148.05243,"C9H8O2","1-phenylpropane-1,2-dione",null,6.065337266647382,null,null,"KEGG_Metacyc","ephedrine biosynthesis",null,"C17268",null,null,"CPD-9949",{"$nulls":3},"BVQVLAIMHVDZEL-UHFFFAOYSA-N"]
[1900,148.05243,"C9H8O2","Cinnamic acid",null,5.927693142107763,null,null,"HMDB",null,null,"C10438",null,"HMDB00567","CPD-674","621-82-9",27386,310,"WBYWAXJHAXSJNI-VOTSOKGWSA-N"]
[1901,148.06703,"C5H12N2OS","L-methioninamide",null,16.768299176968455,null,null,"Metacyc",{"$nulls":5},"CPD-11637",{"$nulls":3},"GSYTVXOARWSQSV-UHFFFAOYSA-N"]
[1902,148.07356,"C6H12O4","[FA methyl,hydroxy(5:0)] 3R-methyl-3,5-dihydroxy-pentanoic acid",null,8.19872679059294,"Trypanocyc_TBR","Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Fatty Acids and Conjugates","tbr00100+C00418","C00418","LMFA01050352","HMDB00227","MEVALONATE","150-97-0",345,127,"KJTLQQUUPVSXIM-ZCFIWIBFSA-N"]
[1903,148.07356,"C6H12O4","(R)-2,3-Dihydroxy-3-methylpentanoate",null,7.62667759979076,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Valine, leucine and isoleucine biosynthesis","tbr00290+C06007","C06007",null,"HMDB12140","1-KETO-2-METHYLVALERATE",null,306,null,"PDGXJDXVGMHUIR-UJURSFKZSA-N"]
[1904,148.07356,"C6H12O4","(R)-Pantoate",null,7.8261076889102945,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Pantothenate and CoA biosynthesis","tbr00770+C00522","C00522",null,null,"L-PANTOATE","470-29-1",350,null,"OTOIIPJYVQJATP-BYPYZUCNSA-N"]
[1905,148.07356,"C6H12O4","(S)-Mevalonate",null,8.19872679059294,null,null,"KEGG_Metacyc",null,null,"C02104",null,null,"CPD-350","150-97-0",428,127,"KJTLQQUUPVSXIM-LURJTMIESA-N"]
[1906,148.07356,"C6H12O4","Abequose",null,9.573938020245436,null,null,"KEGG_Metacyc",null,null,"C06471",null,null,"CPD-9394","56816-60-5",2362,3287,"KYPWIZMAJMNPMJ-JDJSBBGDSA-N"]
[1907,148.07356,"C6H12O4","3,6-Dideoxy-L-galactose",null,9.573938020245436,null,null,"KEGG",null,null,"C03348",{"$nulls":6},"KYPWIZMAJMNPMJ-OMMKOOBNSA-N"]
[1908,148.07356,"C6H12O4","2,3-Dihydroxy-3-methylpentanoate",null,7.62667759979076,null,null,"KEGG",null,null,"C04104",{"$nulls":6},"PDGXJDXVGMHUIR-UHFFFAOYSA-N"]
[1909,148.07356,"C6H12O4","L-olivose",{"$nulls":3},"Carbohydrate Metabolism","Metacyc",{"$nulls":5},"CPD-11912"]
[1910,148.07356,"C6H12O4","D-olivose",null,9.25193187134975,null,"Carbohydrate Metabolism","Metacyc",{"$nulls":5},"CPD-11913"]
[1911,148.07356,"C6H12O4","L-digitoxose",{"$nulls":3},"Carbohydrate Metabolism","Metacyc",{"$nulls":5},"CPD-11914"]
[1912,148.07356,"C6H12O4","L-colitose",null,9.573938020245436,null,"Carbohydrate Metabolism","Metacyc",{"$nulls":5},"CPD-9388","4221-05-0",23360,null,"KYPWIZMAJMNPMJ-BXKVDMCESA-N"]
[1913,148.07356,"C6H12O4","tyvelose",{"$nulls":3},"Carbohydrate Metabolism","Metacyc",{"$nulls":5},"CPD-9395",{"$nulls":3},"GNTQICZXQYZQNE-NGJCXOISSA-N"]
[1914,148.07356,"C6H12O4","ascarylose",null,9.573938025684871,null,"Carbohydrate Metabolism","Metacyc",{"$nulls":5},"CPD-9396",null,30944,null,"KYPWIZMAJMNPMJ-KCDKBNATSA-N"]
[1915,148.07356,"C6H12O4","paratose",{"$nulls":3},"Carbohydrate Metabolism","Metacyc",{"$nulls":5},"CPD-9399",{"$nulls":3},"GNTQICZXQYZQNE-PBXRRBTRSA-N"]
[1916,148.08479,"C5H12N2O3","N5-hydroxy-L-ornithine",null,27.367650242343945,null,null,"Metacyc",{"$nulls":5},"CPD-11571"]
[1917,148.08479,"C5H12N2O3","DL-4-oxalysine",null,46.14281498175053,null,null,"Metacyc",{"$nulls":5},"CPD-7699",{"$nulls":3},"SLTGLTLBIVDQKE-UHFFFAOYSA-O"]
[1918,148.08882,"C10H12O","p-Cumic aldehyde",null,5.529681688805438,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Biphenyl degradation","tbr00621+C06577","C06577",null,"HMDB02214","CPD-1003","122-03-2",null,null,"WTWBUQJHJGUZCY-UHFFFAOYSA-N"]
[1919,148.08882,"C10H12O","Anethole",null,5.525549784648483,null,"Xenobiotics Drugs etc","KEGG_Metacyc","t-anethole biosynthesis",null,"C10428",null,null,"CPD-9930","104-46-1",35616,null,"RUVINXPYWBROJD-ONEGZZNKSA-N"]
[1920,148.08882,"C10H12O","Estragole",null,5.442046878303563,null,null,"KEGG_Metacyc","volatile cinnamoic ester biosynthesis",null,"C10452",null,null,"CPD-6484","140-67-0",null,null,"ZFMSMUAANRJZFM-UHFFFAOYSA-N"]
[1921,148.08882,"C10H12O","[FA (10:4)] 2,4,6,8-decatetraenal",null,5.577485245640017,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000061",{"$nulls":5},"ADCGETJXLJQTBY-GAXCVXDLSA-N"]
[1922,148.08882,"C10H12O","5,6,7,8-Tetrahydro-2-naphthol",null,5.680313197353392,null,null,"KEGG",null,null,"C14309",{"$nulls":3},"1125-78-6",null,null,"UMKXSOXZAXIOPJ-UHFFFAOYSA-N"]
[1923,148.10005,"C9H12N2","Nornicotine",null,16.505446899963175,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc_HMDB","Alkaloid biosynthesis II","tbr00960+C06524","C06524",null,"HMDB01126","CPD-2748","494-97-3",7634,1534,"MYKUKUCHPMASKF-UHFFFAOYSA-N"]
[1924,149.02436,"C5H8NO2Cl","L-2-Amino-4-chloropent-4-enoate",null,12.27565654148307,null,null,"KEGG_Metacyc",null,null,"C04075",null,null,"CPD-680","55528-30-8",6158,null,"WLZNZXQYFWOBGU-BYPYZUCNSA-N"]
[1925,149.02992,"C8H7NS","Benzyl thiocyanate",null,5.713711819117591,null,null,"KEGG_Metacyc",null,null,"C02660",null,null,"CPD-65","3012-37-1",3055,null,"ABNDFSOIUFLJAH-UHFFFAOYSA-N"]
[1926,149.02992,"C8H7NS","Benzyl isothiocyanate",null,5.588717378428543,null,null,"KEGG_Metacyc",null,null,"C03098",null,null,"BENZYL-ISOTHIOCYANATE","622-78-6",3054,null,"MDKCFLQDBWCQCV-UHFFFAOYSA-N"]
[1927,149.03242,"C4H7NO5","erythro-3-Hydroxy-L-aspartate",null,19.511733178480135,null,null,"KEGG_Metacyc",null,null,"C03961",null,null,"CPD-655",null,10557,null,"YYLQUHNPNCGKJQ-NHYDCYSISA-N"]
[1928,149.03242,"C4H7NO5","threo-3-Hydroxy-L-aspartate",null,19.511733178480135,null,null,"KEGG_Metacyc",null,null,"C11511",null,null,"THREO-3-HYDROXY-L-ASPARTATE","7298-99-9",10696,null,"YYLQUHNPNCGKJQ-LWMBPPNESA-N"]
[1929,149.03242,"C4H7NO5","&beta;-hydroxy-D,L-aspartate",null,19.511733178480135,null,null,"Metacyc",{"$nulls":5},"BETA-HYDROXY-DL-ASPARTATE"]
[1930,149.03329,"C5H11NS2","Nereistoxin",null,15.342836422429759,null,null,"KEGG",null,null,"C11474",{"$nulls":3},"1631-58-9",7521,null,"DSOOGBGKEWZRIH-UHFFFAOYSA-N"]
[1931,149.04768,"C8H7NO2","5,6-Dihydroxyindole",null,6.714537596179058,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Tyrosine metabolism","tbr00350+C05578","C05578",null,"HMDB04058","DIHYDROXYINDOLE","3131-52-0",2002,7009,"SGNZYJXNUURYCH-UHFFFAOYSA-N"]
[1932,149.04768,"C8H7NO2","2-Formylaminobenzaldehyde",null,6.277181017691698,"TBR","Amino Acid Metabolism","KEGG_Metacyc","Tryptophan metabolism","tbr00380+C03574","C03574",null,null,"CPD-248",null,1100,null,"PVIMSPYDDGDCTG-UHFFFAOYSA-N"]
[1933,149.04768,"C8H7NO2","2,3-Dihydroxyindole",null,6.447698365670648,"TBR","Amino Acid Metabolism","KEGG_Metacyc","Tryptophan metabolism","tbr00380+C02775","C02775",null,null,"CPD-243",null,886,null,"PGNRLPTYNKQQDY-UHFFFAOYSA-N"]
[1934,149.04768,"C8H7NO2","(S)-4-Hydroxymandelonitrile",null,7.1167961552345735,"TBR","Amino Acid Metabolism","KEGG_Metacyc","Tyrosine metabolism","tbr00350+C03742","C03742",null,null,"CPD-648",null,406,null,"HOOOPXDSCKBLFG-MRVPVSSYSA-N"]
[1936,149.04768,"C8H7NO2","4-Hydroxymandelonitrile",null,7.1167961552345735,"TBR","Amino Acid Metabolism","KEGG","Tyrosine metabolism","tbr00350+C00650","C00650",{"$nulls":4},1870,null,"HOOOPXDSCKBLFG-UHFFFAOYSA-N"]
[1935,149.04768,"C8H7NO2","3-Hydroxyindolin-2-one",null,7.595384484154081,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Benzoxazinone biosynthesis","tbr00402+C11130","C11130",null,null,"CPD-6362","61-71-2",521,null,"SGZFJWQQBHYNNF-UHFFFAOYSA-N"]
[1937,149.04768,"C8H7NO2","Gentianadine",null,7.8998852062533125,null,null,"KEGG",null,null,"C09957",{"$nulls":3},"6790-32-5",null,null,"SIIDHCZFMSEKDS-UHFFFAOYSA-N"]
[1938,149.04768,"C8H7NO2","benzoxazin-3-one",null,7.189997407043709,null,null,"Metacyc",{"$nulls":5},"CPD-6405",{"$nulls":3},"QRCGFTXRXYMJOS-UHFFFAOYSA-N"]
[1939,149.05105,"C5H11NO2S","L-Methionine",14.83,11.900782651004086,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Methionine metabolism","tbr00270+C00073","C00073",null,"HMDB00696","MET","63-68-3",6271,26,"FFEARJCKVFRZRR-BYPYZUCNSA-N"]
[1940,149.05105,"C5H11NO2S","D-Methionine",null,11.900782651004086,"TBR","Amino Acid Metabolism","KEGG_Metacyc",null,null,"C00855",null,null,"CPD-218","348-67-4",4215,null,"FFEARJCKVFRZRR-SCSAIBSYSA-N"]
[1941,149.05105,"C5H11NO2S","Penicillamine",null,13.058740571617044,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C07418",null,null,"CPD-7702","52-67-5",7959,1726,"VVNCNSJFMMFHPL-VKHMYHEASA-N"]
[1942,149.05105,"C5H11NO2S","ethylcysteine",null,11.81575812838735,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","ethiin degradation",{"$nulls":4},"CPD-9300",{"$nulls":3},"ULXKXLZEOGLCRJ-BYPYZUCNSA-N"]
[1943,149.05105,"C5H11NO2S","L-penicillamine",null,13.058740571617044,null,"Xenobiotics Drugs etc","Metacyc",{"$nulls":5},"L-PENICILLAMINE",{"$nulls":3},"VVNCNSJFMMFHPL-UHFFFAOYSA-N"]
[1944,149.06881,"C5H11NO4","4-amino-4-deoxy-L-arabinose",null,30.83323578028956,null,null,"Metacyc",{"$nulls":5},"4-AMINO-4-DEOXY-L-ARABINOSE",{"$nulls":3},"OEVMNXDFKAZCIM-KLVWXMOXSA-O"]
[1945,149.06881,"C5H11NO4","N,N-dihydroxyvaline",null,7.64429068218715,null,null,"Metacyc","superpathway of linamarin and lotaustralin biosynthesis __ linamarin biosynthesis",{"$nulls":4},"CPD-4863",{"$nulls":3},"VWRMUTKBDQWLAX-BYPYZUCNSA-M"]
[1947,149.07015,"C6H7N5","3-Methyladenine",null,8.828595209067323,"TBR",null,"KEGG_Metacyc_HMDB",null,null,"C00913",null,"HMDB11600","3-Methyl-Adenines","5142-23-4",1590,null,"FSASIHFSFGAIJM-UHFFFAOYSA-N"]
[1946,149.07015,"C6H7N5","7-Methyladenine",null,13.842871973724032,null,"Nucleotide Metabolism","KEGG_HMDB","BaseExcisionRepair",null,"C02241",null,"HMDB11614",{"$nulls":4},"HCGHYQLFMPXSDU-UHFFFAOYSA-N"]
[1948,149.07015,"C6H7N5","6-Methylaminopurine",15.11,13.046802593519114,null,null,"KEGG_HMDB",null,null,"C08434",null,"HMDB02099",null,"443-72-1",2214,null,"CKOMXBHMKXXTNW-UHFFFAOYSA-N"]
[1949,149.07015,"C6H7N5","1-Methyladenine",null,8.47442911229858,null,null,"KEGG_Metacyc_HMDB",null,null,"C02216",null,"HMDB11599","1-METHYLADENINE","5142-22-3",642,null,"SATCOUWSAZBIJO-UHFFFAOYSA-N"]
[1950,149.07069,"C6H8N5","N1-methyladenine",null,38.532141794606986,null,null,"Metacyc",{"$nulls":5},"N1-METHYLADENINE",{"$nulls":3},"DYGBIJOMQSXREB-UHFFFAOYSA-O"]
[1951,149.08406,"C9H11NO","D-Cathinone",null,12.452955473518092,null,null,"KEGG_Metacyc","ephedrine biosynthesis",null,"C08301",null,null,"CPD-9950","71031-15-7",4110,null,"PUAQLLVFLMYYJJ-ZETCQYMHSA-N"]
[1952,{"v":149.0953,"d":"149.09530"},"C8H11N3","benzylguanidine",null,12.29982258881492,null,null,"Metacyc",{"$nulls":5},"CPD0-1431",{"$nulls":3},"ABSNGNUGFQIDDO-UHFFFAOYSA-O"]
[1953,149.10519,"C6H15NO3","Triethanolamine",null,21.597786714711926,"TBR","Lipid Metabolism","KEGG","Glycerophospholipid metabolism","tbr00564+C06771","C06771",{"$nulls":3},"102-71-6",9707,null,"GSEJCLTVZPLZKY-UHFFFAOYSA-N"]
[1954,149.12045,"C10H15N","Phentermine",null,10.680748563258694,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C07438",null,null,"CPD-7657","122-09-8",8080,null,"DHHVAGZRUROJKS-UHFFFAOYSA-N"]
[1955,149.12045,"C10H15N","Methamphetamine",null,10.366520949020764,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07164",{"$nulls":3},"537-46-2",6809,null,"MYWUZJCMWCOHBA-VIFPVBQESA-N"]
[1956,149.12045,"C10H15N","2,6-Diethylaniline",null,6.554230104601244,null,null,"KEGG",null,null,"C11001",{"$nulls":3},"579-66-8",null,null,"FOYHNROGBXVLLX-UHFFFAOYSA-N"]
[1957,149.88645,"CHCl3S","trichloromethanethiol",null,5.832210641353077,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","carbon tetrachloride degradation III",{"$nulls":4},"CPD-8211",{"$nulls":3},"ILSVYQNRDXIWLK-UHFFFAOYSA-N"]
[1958,149.98092,"C4H6O2S2","Asparagusate",null,6.9775331134973015,null,null,"KEGG_Metacyc",null,null,"C01892",null,null,"ASPARAGUSATE","2224-02-04",2876,null,"AYGMEFRECNWRJC-UHFFFAOYSA-N"]
[1959,149.99868,"C4H6O4S","Thiodiacetic acid",null,7.572362006989929,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Metabolism of xenobiotics by cytochrome P450","tbr00980+C14872","C14872",{"$nulls":3},"123-93-3",35012,null,"UVZICZIVKIMRNE-UHFFFAOYSA-N"]
[1960,149.99868,"C4H6O4S","mercaptosuccinate",null,7.448633061446721,null,null,"Metacyc",{"$nulls":5},"CPD0-1262",null,38712,null,"NJRXVEJTAYWCQJ-UHFFFAOYSA-N"]
[1961,150.00339,"C2H6N4S2","formamidine disulfide",null,30.723347179362644,null,null,"Metacyc",{"$nulls":5},"CPD-10146",{"$nulls":3},"GJLUFTKZCBBYMV-UHFFFAOYSA-P"]
[1962,150.00837,"C5H7ClO3","2-oxo-5-chloro-4-pentenoate",null,7.060412848273664,null,null,"Metacyc",{"$nulls":5},"CPD-11169"]
[1963,150.00837,"C5H7ClO3","5-chloro-4-oxopentanoate",null,6.6779712068170785,null,null,"Metacyc",{"$nulls":5},"CPD-8828",{"$nulls":3},"NDODXPYZKSROJQ-UHFFFAOYSA-M"]
[1964,150.01644,"C4H6O6","(R,R)-Tartaric acid",null,10.329521361480747,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Glyoxylate and dicarboxylate metabolism","tbr00630+C00898","C00898",null,"HMDB00956","TARTRATE","87-69-4",358,4197,"FEWJPZIEWOKRBE-UHFFFAOYSA-N"]
[1965,150.01644,"C4H6O6","meso-Tartaric acid",null,10.329521361480747,"TBR","Carbohydrate Metabolism","KEGG_Metacyc","Glyoxylate and dicarboxylate metabolism","tbr00630+C00552","C00552",null,null,"MESO-TARTRATE","147-73-9",10599,null,"FEWJPZIEWOKRBE-XIXRPRMCSA-N"]
[1966,150.01644,"C4H6O6","(S,S)-Tartaric acid",null,10.329521361480747,null,null,"KEGG_Metacyc",null,null,"C02107",null,null,"D-TARTRATE","147-71-7",446,null,"FEWJPZIEWOKRBE-LWMBPPNESA-N"]
[1967,{"v":150.0317,"d":"150.03170"},"C8H6O3","alpha-Oxo-benzeneacetic acid",null,6.644257967282965,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Toluene and xylene degradation","tbr00622+C02137","C02137",null,"HMDB01587","PHENYLGLYOXYLATE","611-73-4",10323,null,"FAQJJMHZNSSFSM-UHFFFAOYSA-N"]
[1968,{"v":150.0317,"d":"150.03170"},"C8H6O3","2-Carboxybenzaldehyde",null,6.3992429057991735,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Naphthalene and anthracene degradation","tbr00626+C03057","C03057",null,null,"CPD-1131","119-67-5",1037,null,"DYNFCHNNOHNJFG-UHFFFAOYSA-N"]
[1969,{"v":150.0317,"d":"150.03170"},"C8H6O3","Piperonal",null,6.528546354199204,null,null,"KEGG",null,null,"C10812",{"$nulls":3},"120-57-0",8240,null,"SATCULPHIDQDRE-UHFFFAOYSA-N"]
[1970,{"v":150.0317,"d":"150.03170"},"C8H6O3","4-carboxybenzaldehyde",null,6.413932951908771,null,null,"Metacyc","4-toluenecarboxylate degradation",{"$nulls":4},"4-CARBOXYBENZALDEHYDE","619-66-9",null,null,"GOUHYARYYWKXHS-UHFFFAOYSA-M"]
[1971,150.03506,"C5H10O3S","2-hydroxy-4-methylthiobutanoate",null,6.927971208871998,null,null,"Metacyc","dimethylsulfoniopropionate biosynthesis III (algae)",{"$nulls":4},"CPD-10468",{"$nulls":3},"ONFOSYPQQXJWGS-UHFFFAOYSA-M"]
[1972,150.04407,"C4H7FN2O3","alpha-Fluoro-beta-ureidopropionic acid",null,8.777264041796357,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - other enzymes","tbr00983+C16631","C16631",{"$nulls":3},"5006-64-4",null,null,"FKTHAKABFGARQH-UHFFFAOYSA-N"]
[1973,150.05283,"C5H10O5","D-Ribose",11.51,11.154386240303204,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Pentose phosphate pathway","tbr00030+C00121","C00121",null,"HMDB00283","RIBOSE","50-69-1",4233,313,"HMFHBZSHGGEWLO-SOOFDHNKSA-N"]
[1974,150.05283,"C5H10O5","D-Xylulose",null,10.832862965294739,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Pentose and glucuronate interconversions","tbr00040+C00310","C00310",null,"HMDB01644","D-XYLULOSE","551-84-8",4268,6333,"LQXVFWRQNMEDEE-OVEKKEMJSA-N"]
[1975,150.05283,"C5H10O5","L-Arabinose",null,11.630331425592537,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Pentose and glucuronate interconversions__Ascorbate and aldarate metabolism__Nucleotide sugars metabolism","tbr00040+C00259","C00259",null,"HMDB00646","L-ARABINOSE","147-81-9",6181,5474,"SRBFZHDQGSBBOR-HWQSCIPKSA-N"]
[1976,150.05283,"C5H10O5","D-Xylose",null,11.630331425592537,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Pentose and glucuronate interconversions__Starch and sucrose metabolism__Nucleotide sugars metabolism","tbr00040+C00181","C00181",null,"HMDB00098","XYLOSE","58-86-6",4265,314,"SRBFZHDQGSBBOR-IOVATXLUSA-N"]
[1977,150.05283,"C5H10O5","L-Xylulose",null,10.832862965294739,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Pentose and glucuronate interconversions","tbr00040+C00312","C00312",null,"HMDB00751","L-XYLULOSE","527-50-4",6326,139,"LQXVFWRQNMEDEE-PYHARJCCSA-N"]
[1978,150.05283,"C5H10O5","L-Ribulose",null,10.832862965294739,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Pentose and glucuronate interconversions","tbr00040+C00508","C00508",null,"HMDB03371","L-RIBULOSE","2042-27-5",6295,6908,"LQXVFWRQNMEDEE-QRHDOFTISA-N"]
[1979,150.05283,"C5H10O5","D-Ribulose",null,10.832862965294739,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Pentose and glucuronate interconversions","tbr00040+C00309","C00309",null,"HMDB00621","D-RIBULOSE","488-84-6",4241,5594,"LQXVFWRQNMEDEE-ZZKAVYKESA-N"]
[1981,150.05283,"C5H10O5","L-Lyxose",null,11.630331425592537,"TBR","Carbohydrate Metabolism","KEGG_Metacyc","Pentose and glucuronate interconversions","tbr00040+C01508","C01508",null,null,"L-LYXOSE","1949-78-6",6269,null,"SRBFZHDQGSBBOR-AEQNFAKKSA-N"]
[1982,150.05283,"C5H10O5","D-Lyxose",null,11.630331425592537,"TBR","Carbohydrate Metabolism","KEGG_Metacyc","Pentose and glucuronate interconversions","tbr00040+C00476","C00476",null,null,"LYXOSE","1114-34-7",4204,4177,"SRBFZHDQGSBBOR-AGQMPKSLSA-N"]
[1980,150.05283,"C5H10O5","beta-D-Ribopyranose",null,11.630331425592537,null,null,"KEGG_Metacyc_HMDB",null,null,"C08353",null,"HMDB12194","CPD0-1110","50-69-1",10410,null,"SRBFZHDQGSBBOR-TXICZTDVSA-N"]
[1983,150.05283,"C5H10O5","D-Arabinose",13.84,11.630331425592537,null,null,"KEGG_Metacyc",null,null,"C00216",null,null,"D-ARABINOSE","10323-20-3",4103,null,"SRBFZHDQGSBBOR-ZRMNMSDTSA-N"]
[1984,150.05283,"C5H10O5","beta-D-Ribofuranose",null,11.154386240303204,null,null,"KEGG_Metacyc",null,null,"C16639",null,null,"CPD0-1108",null,47002,null,"HMFHBZSHGGEWLO-TXICZTDVSA-N"]
[1985,150.05283,"C5H10O5","D-Apiose",null,11.262897077255532,null,null,"KEGG_Metacyc",null,null,"C01488",null,null,"APIOSE","639-97-4",4099,null,"AVGPOAXYRRIZMM-UHFFFAOYSA-N"]
[1986,150.05283,"C5H10O5","L-Xylose",null,11.630331425592537,null,null,"KEGG_Metacyc",null,null,"C01510",null,null,"L-XYLOSE","609-06-3",6325,null,"HMFHBZSHGGEWLO-CZBDKTQLSA-N"]
[1987,150.05283,"C5H10O5","beta-D-Xylose",null,11.630331425592537,null,null,"KEGG_Metacyc",null,null,"C02096",null,null,"BETA-D-XYLOSE",null,10412,null,"SRBFZHDQGSBBOR-KKQCNMDGSA-N"]
[1988,150.05283,"C5H10O5","alpha-D-Lyxose",null,11.630331425592537,null,null,"KEGG_Metacyc",null,null,"C02204",null,null,"CPD-227","1114-34-7",10257,null,"SRBFZHDQGSBBOR-STGXQOJASA-N"]
[1989,150.05283,"C5H10O5","beta-L-Arabinose",null,11.630331425592537,null,null,"KEGG_Metacyc",null,null,"C02479",null,null,"ARABINOSE","5328-37-0",46987,null,"SRBFZHDQGSBBOR-KLVWXMOXSA-N"]
[1990,150.05283,"C5H10O5","alpha-L-Arabinose",null,11.630331425592537,null,null,"KEGG_Metacyc",null,null,"C02604",null,null,"CPD-12045",null,28772,null,"SRBFZHDQGSBBOR-QMKXCQHVSA-N"]
[1991,150.05283,"C5H10O5","L-Arabinofuranose",null,11.154386240303204,null,null,"KEGG_HMDB",null,null,"C06115",null,"HMDB12325",null,null,6178,null,"HMFHBZSHGGEWLO-HWQSCIPKSA-N"]
[1992,150.05283,"C5H10O5","alpha-D-Xylose",null,11.630331425592537,null,null,"KEGG",null,null,"C02205",{"$nulls":3},"6763-34-4",10272,null,"SRBFZHDQGSBBOR-LECHCGJUSA-N"]
[1993,150.05283,"C5H10O5","Ribulose",null,10.465445922722665,null,null,"KEGG",null,null,"C05052",{"$nulls":3},"488-84-6",8850,null,"ZAQJHHRNXZUBTE-UHFFFAOYSA-N"]
[1994,150.05283,"C5H10O5","beta-D-Apiose",null,11.430498286231275,null,null,"KEGG",null,null,"C08346",{"$nulls":3},"639-97-4",10367,null,"ASNHGEVAWNWCRQ-VPENINKCSA-N"]
[1995,150.05283,"C5H10O5","alpha-D-Ribulose",null,10.832862965294739,null,null,"KEGG",null,null,"C08354",{"$nulls":3},"131064-69-2",10271,null,"LQXVFWRQNMEDEE-WDCZJNDASA-N"]
[1996,150.05283,"C5H10O5","&beta;-L-arabinopyranose",null,11.630331425592537,null,null,"Metacyc",{"$nulls":5},"BETA-L-ARABINOSE"]
[1997,150.05283,"C5H10O5","&alpha;-D-ribofuranose",null,11.154386240303204,null,null,"Metacyc",{"$nulls":5},"CPD-10330"]
[1998,150.05283,"C5H10O5","(2R,4S)-2-methyl-2,3,3,4-tetrahydroxytetrahydrofuran",null,10.331259087210142,null,null,"Metacyc",{"$nulls":5},"CPD-10774",{"$nulls":3},"BVIYGXUQVXBHQS-UHFFFAOYSA-N"]
[1999,150.05283,"C5H10O5","(2S,4S)-2-methyl-2,3,3,4-tetrahydroxytetrahydrofuran",null,10.331259087210142,null,null,"Metacyc",{"$nulls":5},"CPD-10776"]
[2014,150.06808,"C9H10O2","Benzyl acetate",null,6.027633929671383,null,null,"KEGG_Metacyc","volatile benzenoid ester biosynthesis",null,"C15513",null,null,"CPD-6501","140-11-4",52051,null,"QUKGYYKBILRGFE-UHFFFAOYSA-N"]
[2027,150.10447,"C10H14O","(+)-(S)-Carvone",null,5.808048663899923,"TBR","Lipids: Prenols","KEGG_Metacyc_HMDB","Monoterpenoid biosynthesis__Limonene and pinene degradation","tbr00902+C11383","C11383",null,"HMDB04487","CPD-10037","2244-16-8",5,null,"ULDHMXUKGWMISQ-VIFPVBQESA-N"]
[2040,150.10447,"C10H14O","Verbenone",null,6.096990072203191,null,null,"KEGG",null,null,"C09913",{"$nulls":3},"18309-32-5",null,null,"DCSCXTJOXBUFGB-UHFFFAOYSA-N"]
[2070,151.06333,"C8H9NO2","5-deoxypyridoxal",null,8.948500238000953,null,null,"Metacyc",{"$nulls":5},"CPD0-1408",{"$nulls":3},"SOYIPVHKLPDELX-UHFFFAOYSA-N"]
[2085,{"v":151.1361,"d":"151.13610"},"C10H17N","Amantadine",null,12.986646718415011,null,"Xenobiotics Drugs etc","KEGG",null,null,"C06818",{"$nulls":3},"768-94-5",2618,null,"DKNWSYNQZKUICI-UHFFFAOYSA-N"]
[2099,152.04466,"C4H4N6O","azaguanine",null,8.303010655068743,null,null,"Metacyc",{"$nulls":5},"CPD0-1143",{"$nulls":3},"LPXQRXLUHJKZIE-UHFFFAOYSA-N"]
[2130,152.05858,"C7H8N2O2","2-Amino-4-nitrotoluene",null,7.645510184908866,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Trinitrotoluene degradation","tbr00633+C16398","C16398",{"$nulls":3},"99-55-8",null,null,"DSBIJCMXAIKKKI-UHFFFAOYSA-N"]
[2144,152.12012,"C10H16O","[PR] alpha-Pinene-oxide",null,6.249770191937252,"TBR","Lipids: Prenols","KEGG_Metacyc_Lipidmaps_HMDB","Isoprenoids","tbr00903+C02759","C02759","LMPR0102120007","HMDB03667","ALPHA-PINENE-OXIDE","72936-74-4",10327,41078,"NQFUSWIGRKFAHK-KEMUHUQJSA-N"]
[2162,152.12012,"C10H16O","[PR] Thujone",null,5.945031233802222,null,"Lipids: Prenols","KEGG_Lipidmaps","Isoprenoids",null,"C09906","LMPR0102120019",null,null,"546-80-5",9577,41116,"USMNOWBWPHYOEA-MRTMQBJTSA-N"]
[2176,152.12012,"C10H16O","(+)-cis-verbenol",null,6.500761734597325,null,null,"Metacyc",{"$nulls":5},"CPD-8832",{"$nulls":3},"WONIGEXYPVIKFS-YIZRAAEISA-N"]
[2214,154.01222,"C4H10O2S2","Dithioerythritol",null,7.633459526236038,null,null,"KEGG_Metacyc",null,null,"C00950",null,null,"DITHIOERYTHRITOL","6892-68-8",4662,null,"VHJLVAABSRFDPM-ZXZARUISSA-N"]
[2221,154.02661,"C7H6O4","2,3-dihydroxy-5-methyl-1,4-benzoquinone",null,7.575986808085785,null,null,"Metacyc",{"$nulls":5},"CPD0-955",null,46691,null,"DUPLFIFGNDSGBB-UHFFFAOYSA-M"]
[2239,154.09938,"C9H14O2","[FA (9:2)] 2E,6Z-nonadienoic acid",null,5.332755095289424,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030448",{"$nulls":5},"VCXVRGHERCHZLW-ODYTWBPASA-N"]
[2272,154.13577,"C10H18O","(1R,2R,4S)-Iso-dihydrocarveol",null,5.951527293337772,"TBR","Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Limonene and pinene degradation","tbr00903+C11411","C11411",null,null,"CPD-10032",null,150,null,"KRCZYMFUWVJCLI-KXUCPTDWSA-N"]
[2283,155.02186,"C6H5NO4","4-Nitrocatechol",null,7.516952373304578,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","gamma-Hexachlorocyclohexane degradation","tbr00361+C02235","C02235",null,"HMDB02916","CPD-158","3316-09-04",1912,null,"XJNPNXSISMKQEX-UHFFFAOYSA-N"]
[2309,155.14225,"C8H17N3","1-ethyl-3-(3-dimethylaminopropyl)-carbodiimide",null,14.896000261173839,null,null,"Metacyc",{"$nulls":5},"CPD0-1296",{"$nulls":3},"LMDZBCPBFSXMTL-UHFFFAOYSA-O"]
[2331,156.04226,"C7H8O4","4-Carboxymethyl-4-methylbut-2-en-1,4-olide",null,6.9400552927916825,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","tbr00622+C04559","C04559",null,null,"CPD-10823",null,1799,null,"FIKLRROSHXQNFN-UHFFFAOYSA-N"]
[2334,156.04226,"C7H8O4","4-methyl-3-oxoadipate-enol-lactone",null,7.611033146647555,null,null,"Metacyc",{"$nulls":5},"CPD-10825"]
[2370,156.15142,"C10H20O","[PR] beta-Citronellol",null,5.34268841798468,null,"Lipids: Prenols","KEGG_Lipidmaps","Geraniol degradation","tbr00281+C09849","C09849","LMPR0102010007",null,null,"106-22-9",10360,41101,"QMVPMAAFGQKVCJ-SNVBAGLBSA-N"]
[2379,156.99306,"C6H4NO2Cl","2-Chloronitrobenzene",null,6.741667920493947,null,null,"KEGG",null,null,"C14407",{"$nulls":3},"88-73-3",null,null,"BFCFYVKQTRLZHA-UHFFFAOYSA-N"]
[2397,158.02152,"C6H6O5","2-Maleylacetate",null,7.365269333613373,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","gamma-Hexachlorocyclohexane degradation__Benzoate degradation via hydroxylation__Fluorobenzoate degradation__2,4-Dichlorobenzoate degradation__1,4-Dichlorobenzene degradation","tbr00361+C02222","C02222",null,null,"CPD-294","24740-88-3",1184,null,"SOXXPQLIZIPMIZ-UPHRSURJSA-N"]
[2424,158.09429,"C8H14O3","[FA oxo(8:0)] 4-oxo-octanoic acid",null,5.75825794550203,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060018",{"$nulls":5},"RITBMTJPNSJVHF-UHFFFAOYSA-N"]
[2449,159.06841,"C10H9NO","Indole-3-acetaldehyde",null,6.25345961513778,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Tryptophan metabolism","tbr00380+C00637","C00637",null,"HMDB01190","INDOLE_ACETALDEHYDE","2591-98-2",5902,6068,"WHOOUMGHGSPMGR-UHFFFAOYSA-N"]
[2461,159.08954,"C7H13NO3","Isovalerylglycine",null,6.99184915500391,null,null,"HMDB",{"$nulls":4},"HMDB00678",{"$nulls":3},5647,"ZRQXMKMBBMNNQC-UHFFFAOYSA-N"]
[2474,159.98466,"C7H6Cl2","3,4-dichlorotoluene",null,5.416665138904545,null,null,"Metacyc",{"$nulls":5},"CPD-10838",{"$nulls":3},"WYUIWKFIFOJVKW-UHFFFAOYSA-N"]
[2506,160.10005,"C10H12N2","Anatabine",null,15.660241453445028,null,"Biosynthesis of Secondary Metabolites","KEGG_HMDB","Alkaloid biosynthesis II","tbr00960+C10126","C10126",null,"HMDB04476",null,"581-49-7",null,7061,"SOPPBXUYQGUQHE-JTQLQIEISA-N"]
[2523,160.10994,"C8H16O3","[FA hydroxy(8:0)] 4R-hydroxy-octanoic acid",null,5.881719693570746,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050315",{"$nulls":5},"ZRNOVONGMRDZEL-SSDOTTSWSA-N"]
[2532,{"v":160.8415,"d":"160.84150"},"Cl3Fe","ferric chloride",null,6.06323297342735,null,null,"Metacyc",{"$nulls":5},"CPD0-1693",null,30808,null,"RBTARNINKXHZNM-UHFFFAOYSA-K"]
[2548,161.06881,"C6H11NO4","O-Acetyl-L-homoserine",null,14.075444583942947,"TBR","Amino Acid Metabolism","KEGG_Metacyc","Methionine metabolism__Sulfur metabolism","tbr00270+C01077","C01077",null,null,"CPD-667",null,7667,null,"FCXZBWSIAGGPCB-YFKPBYRVSA-N"]
[2569,161.96392,"C6H4OCl2","3,4-Dichlorophenol",null,5.788785807781294,null,null,"KEGG",null,null,"C14462",{"$nulls":3},"95-77-2",null,null,"WDNBURPWRNALGP-UHFFFAOYSA-N"]
[2594,162.05282,"C6H10O5","3-Hydroxy-3-methylglutarate",null,7.8459731543544695,null,"Xenobiotics Drugs etc","KEGG_Metacyc_HMDB",null,null,"C03761",null,"HMDB00355","CPD-547","503-49-1",1524,5344,"NPOAOTPXWNWTSH-UHFFFAOYSA-N"]
[2618,162.06808,"C10H10O2","[PR] beta-Dolabrin",null,5,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0102110001",{"$nulls":5},"ZXPADFNEYYDQFL-UHFFFAOYSA-N"]
[2642,162.97617,"C4H5NO2S2","2-Thiophenesulfonamide",null,7.166929586648919,null,null,"KEGG",null,null,"C14764",{"$nulls":3},"6339-87-3",null,null,"KTFDYVNEGTXQCV-UHFFFAOYSA-N"]
[2663,163.08446,"C6H13NO4","Deoxymannojirimycin",null,34.4437495886922,null,null,"KEGG",null,null,"C10141",{"$nulls":3},"84444-90-6",null,null,"LXBIFEVIBLOUGU-KVTDHHQDSA-N"]
[2681,163.96073,"C3H4OF2Cl2","Methoxyflurane",null,5.808970446906101,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07517",{"$nulls":3},"76-38-0",null,null,"RFKMCNOHBTXSMU-UHFFFAOYSA-N"]
[2688,164.04734,"C9H8O3","enol-Phenylpyruvate",null,6.29286771017613,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Phenylalanine metabolism","tbr00360+C02763","C02763",null,"HMDB12225","ENOL-PHENYLPYRUVATE","5801-57-0",10548,null,"DEDGUGJNLNLJSR-VURMDHGXSA-N"]
[2712,164.06847,"C6H12O5","alpha-L-Rhamnose",null,10.781256816205847,null,null,"KEGG_Metacyc",null,null,"C02476",null,null,"RHAMNOSE",null,10293,null,"SHZGCJCMOBCMKK-HGVZOGFYSA-N"]
[2733,164.08373,"C10H12O2","beta-Thujaplicin",null,6.093659278963763,null,"Xenobiotics Drugs etc","KEGG",null,null,"C09904",{"$nulls":3},"499-44-5",null,null,"FUWUEFKEXZQKKA-UHFFFAOYSA-N"]
[2758,165.04259,"C8H7NO3","4-Nitroacetophenone",null,7.062679370045332,null,null,"KEGG_Metacyc",null,null,"C02803",null,null,"CPD-10547","100-19-6",null,null,"YQYGPGKTNQNXMH-UHFFFAOYSA-N"]
[2772,165.06506,"C6H7N5O","N2-Methylguanine",null,8.200101883106749,null,null,"HMDB",null,null,"C04153",null,"HMDB06040",null,"10030-78-1",null,null,"SGSSKEDGVONRGC-UHFFFAOYSA-N"]
[2783,165.11536,"C10H15NO","Edrophonium",null,12.641133596770704,null,null,"KEGG",null,null,"C06976",{"$nulls":3},"312-48-1",4758,2525,"VWLHWLSRQJQWRG-UHFFFAOYSA-O"]
[2817,{"v":166.063,"d":"166.06300"},"C9H10O3","Phenyllactate",null,6.377090668781612,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Phenylalanine metabolism","tbr00360+C05607","C05607",null,"HMDB00748","CPD-5921","7326-19-4",32978,5547,"VOXXWSYKYCBWHO-MRVPVSSYSA-N"]
[2828,{"v":166.063,"d":"166.06300"},"C9H10O3","3-hydroxy-3-phenylpropionate",null,6.5035968470308045,null,null,"Metacyc",{"$nulls":5},"CPD-12218",null,19929]
[2853,166.09938,"C10H14O2","1-(3,4-dimethylphenyl)ethane-1,2-diol",null,6.254855814851373,null,null,"Metacyc",{"$nulls":5},"1-34-DIMETHYLPHENYLETHANE-12-DIOL",{"$nulls":3},"KVNYZDJRJUBWOJ-UHFFFAOYSA-N"]
[2863,167.02186,"C7H5NO4","2,4-pyridinedicarboxylate",null,7.330175542484495,null,null,"Metacyc",{"$nulls":5},"CPD-7050",null,46839,null,"MJIVRKPEXXHNJT-UHFFFAOYSA-L"]
[2898,167.10586,"C8H13N3O","2-Dimethylamino-5,6-dimethylpyrimidin-4-ol",null,13.725784407452847,null,null,"KEGG",null,null,"C10916",{"$nulls":6},"MUEHLDAHWSCFAG-UHFFFAOYSA-N"]
[2908,168.01711,"C6H4N2O4","1,2-Dinitrobenzene",null,6.763525935522946,null,null,"KEGG",null,null,"C14702",{"$nulls":3},"528-29-0",34053,null,"IZUKQUVSCNEFMJ-UHFFFAOYSA-N"]
[2927,168.04226,"C8H8O4","1,2-Dihydrophthalic acid",null,7.17913907296885,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Naphthalene and anthracene degradation","tbr00626+C16215","C16215",{"$nulls":3},"22919-28-4",null,null,"OYUWHGGWLCJJNP-UHFFFAOYSA-N"]
[2946,168.11503,"C10H16O2","(+)-Iridodial",null,6.481393803491203,null,"Lipids: Prenols","KEGG_Lipidmaps","Isoprenoids",null,"C09804","LMPR0102070003",null,null,"550-45-8",26,41162,"OJGPEAXUHQRLNC-JZKKDOLYSA-N"]
[2969,168.11503,"C10H16O2","[FA (10:2)] 3,4-decadienoic acid",null,5.172780938882761,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030205",{"$nulls":5},"ZKAHUHMZOOIHMU-UHFFFAOYSA-N"]
[2993,168.11503,"C10H16O2","Lilac aldehyde",null,5.968194575438637,null,null,"KEGG",null,null,"C08498",{"$nulls":3},"81967-88-6",6460,null,"YPZQHCLBLRWNMJ-LPEHRKFASA-N"]
[2999,168.11503,"C10H16O2","(1R,4S)-1-hydroxy-2-oxolimonene",{"$nulls":4},"Metacyc","limonene degradation",{"$nulls":4},"CPD-10058",null,50245,null,"JEQLRDRDFLXSHY-WCBMZHEXSA-N"]
[3022,169.03751,"C7H7NO4","4-methyl-5-nitrocatechol",null,7.05658041620735,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","2,4-dinitrotoluene degradation",{"$nulls":4},"CPD-9134",{"$nulls":3},"WLLRAKCRHPMKNA-UHFFFAOYSA-N"]
[3044,169.98851,"C3H6O6S","(S)-2-O-Sulfolactate",null,11.08687903372144,null,null,"KEGG_Metacyc",null,null,"C02914",null,null,"CPD-542",null,386,null,"CSRZVBCXQYEYKY-REOHCLBHSA-N"]
[3067,170.05791,"C8H10O4","1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate",null,8.104628805387716,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","tbr00622+C06731","C06731",null,null,"12-DIHYDROXY-6-METHYLCYCLOHEXA-35-DIEN",null,504,null,"LHEBXDITPBTHSR-UHFFFAOYSA-N"]
[3089,170.13068,"C10H18O2","8-Methylnonenoate",null,5.155216258767968,null,"Biosynthesis of Secondary Metabolites","Metacyc_HMDB","capsaicin biosynthesis __ capsiconiate biosynthesis",{"$nulls":3},"HMDB12183","CPD-9329",{"$nulls":3},"OCALSPDXYQHUHA-FNORWQNLSA-M"]
[3112,171.05316,"C7H9NO4","AminoDHS",null,18.348250687255533,null,"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG_Metacyc","Biosynthesis of ansamycins","tbr01051+C12108","C12108",null,null,"CPD-10230",{"$nulls":3},"NTKDYXWKDJOXSZ-XINAWCOVSA-N"]
[3117,171.12593,"C9H17NO2","Gabapentin",null,12.285350463537139,null,"Xenobiotics Drugs etc","HMDB",{"$nulls":4},"HMDB05015",null,"60142-96-3",null,2989,"UGJMXCAKCUNAIE-UHFFFAOYSA-N"]
[3135,172.03718,"C7H8O5","2,4,6-trioxoheptanoate",null,6.745434020206403,null,null,"Metacyc","orcinol degradation",{"$nulls":4},"CPD-617",null,19338,null,"VAKFRAZWNDUNDE-UHFFFAOYSA-M"]
[3162,172.10994,"C9H16O3","[FA oxo(9:0)] 6-oxo-nonanoic acid",null,5.461288002723807,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060025",{"$nulls":5},"NTQPWIWDPJRIPQ-UHFFFAOYSA-N"]
[3174,172.14633,"C10H20O2","[FA methyl(9:0)] 3-methyl-nonanoic acid",null,4.982906221533729,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020154",{"$nulls":5},"ZDIXEQISPGRDEB-UHFFFAOYSA-N"]
[3207,173.11643,"C7H15N3O2","&epsilon;-guanidinocaproate",null,12.029080858117425,null,null,"Metacyc",{"$nulls":5},"CPD-6943","6659-35-4",null,null,"NSDYIDKTTPXCRH-UHFFFAOYSA-N"]
[3219,173.99868,"C6H6O4S","p-Phenolsulfonic acid",null,9.017159067386189,null,"Xenobiotics Drugs etc","KEGG",null,null,"C12849",{"$nulls":3},"98-67-9",32354,null,"FEPBITJSIHRMRT-UHFFFAOYSA-N"]
[3232,174.04293,"C9H6N2O2","toluene diisocyanate",null,5.808977043463063,null,null,"Metacyc",{"$nulls":5},"CPD-9139",{"$nulls":3},"RUELTTOHQODFPA-UHFFFAOYSA-N"]
[3257,174.10044,"C7H14N2O3","N-Acetylornithine",null,17.238457762097344,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism","tbr00330+C00437","C00437",null,"HMDB03357","N-ALPHA-ACETYLORNITHINE","6205-08-09",7368,3303,"JRLGPAXAGHMNOL-LURJTMIESA-N"]
[3284,175.05931,"C5H9N3O4","N-Amidino-L-aspartate",null,15.388061708520674,null,null,"KEGG_Metacyc_HMDB",null,null,"C03139",null,"HMDB03157","CPD-599","6133-30-8",7245,10,"VVHOUVWJCQOYGG-REOHCLBHSA-N"]
[3302,175.09569,"C6H13N3O3","O-[L-norvalyl-5]-isourea",null,30.56115526983669,null,null,"Metacyc",{"$nulls":5},"CPD0-1691"]
[3329,176.03209,"C6H8O6","2-Dehydro-D-glucono-1,5-lactone",null,9.766768575203468,null,"Carbohydrate Metabolism","KEGG","Pentose phosphate pathway","tbr00030+C06440","C06440",{"$nulls":6},"JOGPHXUZRSLSAS-JJYYJPOSSA-N"]
[3331,176.03209,"C6H8O6","D-Galacturonolactone",null,10.64106093941437,null,null,"KEGG",null,null,"C06430",{"$nulls":6},"UYUXSRADSPPKRZ-VRUJNKQUSA-N"]
[3355,176.07971,"C6H12N2O4","Thr-Gly",null,22.14953195116318,null,"Peptide(di-)","Peptides","Polar peptide",{"$nulls":8},"BIYXEUAFGLTAEM-UCORVYFPSA-N"]
[3376,176.94254,"C4H4BrNO2","N-bromosuccinimide",null,7.927561908177868,null,null,"Metacyc",{"$nulls":5},"N-BROMOSUCCINIMIDE",null,53174,null,"PCLIMKBDDGJMGD-UHFFFAOYSA-N"]
[3397,177.95884,"C6H4O2Cl2","3,6-Dichlorocatechol",null,5.968263822219134,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","1,4-Dichlorobenzene degradation","tbr00627+C07094","C07094",null,null,"36-DICHLOROCATECHOL","3938-16-7",1415,null,"OLCABUKQCUOXNU-UHFFFAOYSA-N"]
[3419,178.04774,"C6H10O6","5-Dehydro-D-fructose",null,10.25609926099606,null,null,"KEGG_Metacyc",null,null,"C00273",null,null,"CPD-382","1684-29-3",2050,null,"AWQIYVPBMVSGCL-UHFFFAOYSA-N"]
[3446,178.07423,"C9H10N2O2","4-Oxo-4-(3-pyridyl)-butanamide",null,9.2816579579175,null,null,"Metacyc_HMDB","nicotine degradation III __ nicotine degradation II",{"$nulls":3},"HMDB01267","CPD-3190",null,null,6122,"DJEKVKGYYASXCW-UHFFFAOYSA-N"]
[3465,178.11061,"C10H14N2O","4-(methylamino)-1-(3-pyridyl)-1-butanone",null,17.57869162268873,null,null,"Metacyc","nicotine degradation II",{"$nulls":4},"CPD-3189",{"$nulls":3},"SGDIDUFQYHRMPR-UHFFFAOYSA-O"]
[3471,179.02523,"C5H9NO4S","S-carboxymethyl-D-cysteine",null,13.855227217666538,null,null,"Metacyc",{"$nulls":5},"S-CARBOXYMETHYL-D-CYSTEINE",{"$nulls":3},"GBFLZEXEOZUWRN-UHFFFAOYSA-M"]
[3491,179.07937,"C6H13NO5","D-galactosylamine",null,33.501010935551,null,null,"Metacyc",{"$nulls":5},"D-GALACTOSYLAMINE",{"$nulls":3},"WCWOEQFAYSXBRK-UHFFFAOYSA-O"]
[3514,180.04226,"C9H8O4","Aspirin",null,6.377146224732441,null,"Xenobiotics Drugs etc","KEGG_Metacyc_HMDB",null,null,"C01405",null,"HMDB01879","CPD-524","50-78-2",2890,346,"BSYNRYMUTXBXSQ-UHFFFAOYSA-N"]
[3530,180.06339,"C6H12O6","myo-Inositol",null,15.548856449981576,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Inositol metabolism__Galactose metabolism__Ascorbate and aldarate metabolism__Streptomycin biosynthesis__Inositol phosphate metabolism","tbr00052+C00137","C00137",null,"HMDB00211","MYO-INOSITOL","87-89-8",10601,144,"CDAISMWEOUEBRE-GPIVLXJGSA-N"]
[3561,180.06339,"C6H12O6","Ketose",null,10.900193708169155,null,null,"KEGG",null,null,"C01383",{"$nulls":6},"DWJZKGYQNOQQEZ-UHFFFAOYSA-N"]
[3566,180.06339,"C6H12O6","Fructose(pyranose)",null,12.1214118187866,null,null,"KEGG",null,null,"C05003",{"$nulls":4},5176,null,"LKDRXBCSQODPBY-ZXXMMSQZSA-N"]
[3595,180.07864,"C10H12O3","U 0521",null,5.928129081846885,null,null,"KEGG",null,null,"C15475",{"$nulls":3},"5466-89-7",null,null,"VDQLKIBLTMPAHI-UHFFFAOYSA-N"]
[3610,181.03751,"C8H7NO4","DIBOA",null,7.8391739335094375,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Benzoxazinone biosynthesis","tbr00402+C15770","C15770",null,null,"CPD-6365","17359-54-5",null,null,"COVOPZQGJGUPEY-UHFFFAOYSA-N"]
[3640,182.02153,"C8H6O5","4-hydroxyisophthalate",null,6.683852948418444,null,null,"Metacyc",{"$nulls":5},"CPD-11865"]
[3656,182.05791,"C9H10O4","3-Methoxy-4-hydroxyphenylacetate",null,6.410937116505437,null,"Amino Acid Metabolism","KEGG","Tyrosine metabolism","tbr00350+C06045","C06045"]
[3666,182.07317,"C13H10O","Fluoren-9-ol",null,5.698612118701485,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Fluorene degradation","tbr00628+C06711","C06711",null,null,"9FLUORENOL","1689-64-1",5110,null,"AFMVESZOYKHDBJ-UHFFFAOYSA-N"]
[3685,182.09429,"C10H14O3","[FA oxo(10:0)] 5-oxo-7-decynoic acid",null,5.450520255105945,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030579",{"$nulls":5},"JYHUNGZMKMRIAT-UHFFFAOYSA-N"]
[3706,182.16707,"C12H22O","[FA (12:2)] 8E,10E-dodecadien-1-ol",null,4.867943278425792,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty alcohols",null,null,"LMFA05000046",{"$nulls":5},"CSWBSLXBXRFNST-MQQKCMAXSA-N"]
[3731,183.08148,"C10H14NCl","Chlorphentermine",null,9.63795966550563,null,null,"KEGG",null,null,"C07559",{"$nulls":3},"461-78-9",null,null,"ZCKAMNXUHHNZLN-UHFFFAOYSA-N"]
[3755,184.03718,"C8H8O5","4-O-Methylgallic acid",null,6.798397404583425,null,null,"HMDB",{"$nulls":4},"HMDB13198"]
[3776,184.10994,"C10H16O3","6-hydroxy-perillate",null,6.4239809580439875,null,null,"Metacyc",{"$nulls":5},"CPD-12444"]
[3780,184.14633,"C11H20O2","[PR] Citronellyl formate",null,5.047315223440737,null,"Lipids: Prenols","KEGG_Lipidmaps","Isoprenoids",null,"C12295","LMPR0102010014",null,null,"105-85-1",null,41141,"DZNVIZQPWLDQHI-UHFFFAOYSA-N"]
[3802,{"v":184.2191,"d":"184.21910"},"C13H28","Tridecane",null,4.373260670521669,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Hydrocarbons",null,"C13834","LMFA11000001",null,"CPD-7949",null,35025,null,"IIYFAKIEWZDVMP-UHFFFAOYSA-N"]
[3825,185.99294,"C3H7O7P","3-Phosphoglycerate",null,14.009895013618548,"Trypanocyc","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Glycolysis",null,"C00597",null,"HMDB00807","G3P","3443-57-0",1659,150,"OSJPPGNTCRNQQC-UHFFFAOYSA-N"]
[3850,186.06808,"C12H10O2","(+/-)-trans-Acenaphthene-1,2-diol",null,6.715689839529772,null,null,"KEGG_Metacyc",null,null,"C04167",null,null,"_--TRANS-ACENAPHTHENE-12-DIOL",null,71,null,"ARGFAPRYULRPAN-RYUDHWBXSA-N"]
[3867,186.12559,"C10H18O3","[FA hydroxy(10:1)] 10-hydroxy-2E-decenoic acid",null,5.316640220195898,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050157",{"$nulls":5},"QHBZHVUGQROELI-SOFGYWHQSA-N"]
[3895,186.16198,"C11H22O2","[FA methyl(10:0)] 5R-methyl-decanoic acid",null,4.815088992575015,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020261",{"$nulls":5},"BDUUYZWYAVGTOK-SNVBAGLBSA-N"]
[3912,187.12084,"C9H17NO3","(E)-2-Butenyl-4-methyl-threonine",null,10.391852746743051,null,null,"KEGG",null,null,"C12029",{"$nulls":3},"81135-57-1",null,null,"RPALEGQGCGCFCX-FIWMUJSFSA-N"]
[3920,187.15723,"C10H21NO2","n-Decanohydroxamic acid",null,5.110850804264325,null,"Xenobiotics Drugs etc","KEGG",null,null,"C12889",{"$nulls":3},"2259-85-0",32350,null,"QZXOLBPUAUOQFB-UHFFFAOYSA-N"]
[3951,188.10486,"C9H16O4","Azelaic acid",null,5.438982667146177,null,"Xenobiotics Drugs etc","KEGG_Metacyc_Lipidmaps_HMDB","Fatty Acids and Conjugates",null,"C08261","LMFA01170054","HMDB00784","CPD0-1265","123-99-9",2949,5750,"BDJRBEYXGGNYIS-UHFFFAOYSA-N"]
[3965,188.12733,"C7H16N4O2","L-NG-methylarginine",null,35.30997864221322,null,null,"Metacyc",{"$nulls":5},"N-METHYLARGININE",{"$nulls":3},"NTNWOCRCBQPEKQ-UHFFFAOYSA-O"]
[3990,189.04259,"C10H7NO3","1-Nitronaphthalene-5,6-oxide",null,6.754656861050034,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Metabolism of xenobiotics by cytochrome P450","tbr00980+C14800","C14800",{"$nulls":6},"GSAMVXYBVGOJMK-UHFFFAOYSA-N"]
[3997,189.06372,"C7H11NO5","Glutarylglycine",null,7.705110740451987,null,null,"HMDB",{"$nulls":4},"HMDB00590",{"$nulls":3},5569,"NBLKTRLPZFCMJG-UHFFFAOYSA-N"]
[4015,189.11874,"C9H19NOS","EPTC",null,5.224581592676745,null,null,"KEGG_Metacyc",null,null,"C11081",null,null,"CPD-9360","759-94-4",null,null,"GUVLYNGULCJVDO-UHFFFAOYSA-N"]
[4040,190.04774,"C7H10O6","[FA hydroxy,oxo(7:0/2:0)] 4-hydroxy-2-oxo-Heptanedioic acid",null,7.429325218637448,null,"Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps","Tyrosine metabolism","tbr00350+C05601","C05601","LMFA01170052",null,"CPD-804",{"$nulls":3},"HNOAJOYERZTSNK-UHFFFAOYSA-N"]
[4060,190.09536,"C7H14N2O4","Thr-Ala",null,19.525145782421976,null,"Peptide(di-)","Peptides","Polar peptide",{"$nulls":8},"VPZKQTYZIVOJDV-VPENINKCSA-N"]
[4087,191.05824,"C10H9NO3","5-Hydroxyindoleacetate",null,6.404722092379452,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Tryptophan metabolism","tbr00380+C05635","C05635",null,"HMDB00763","5-HYDROXYINDOLE_ACETATE","54-16-0",2071,2975,"DUUGKQCEGZLZNO-UHFFFAOYSA-N"]
[4109,191.98255,"C6H5O5Cl","2-hydroxy-5-chloromuconate",null,7.395048404102715,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","1-chloro-4-nitrobenzene degradation",{"$nulls":4},"CPD-9162",{"$nulls":3},"NQNIOZLUWJONON-ZPUQHVIOSA-L"]
[4130,192.04226,"C10H8O4","5,7-dihydroxy-2-methylchromone",null,6.347419286182351,null,null,"Metacyc",{"$nulls":5},"CPD-0",{"$nulls":3},"NCUJRUDLFCGVOE-UHFFFAOYSA-N"]
[4133,192.05686,"C6H12N2O3S","Ala-Cys",null,16.9519932673829,null,"Peptide(di-)","Peptides","Nonpolar peptide"]
[4155,192.09978,"C8H16O5","D-Mycinose",null,8.069131607121513,null,null,"KEGG",null,null,"C11913",{"$nulls":4},29568,null,"SXWBIRCAXZNEGK-RTRLPJTCSA-N"]
[4178,193.05951,"C7H15NOS2","6-methylthiohexylhydroximate",null,5.382760862759576,null,null,"Metacyc",{"$nulls":5},"CPDQT-412"]
[4204,193.99013,"C7H8O2Cl2","2,4-dichlorotoluene dihydrodiol",null,7.428103584834474,null,null,"Metacyc",{"$nulls":5},"CPD-10856"]
[4223,194.04266,"C6H10O7","iduronate",null,12.197400941512134,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB03363","IDURONATE",{"$nulls":3},"AEMOLEFTQBMNLQ-UHFFFAOYSA-M"]
[4249,194.07904,"C7H14O6","O-Methyl-scyllo-inositol",null,12.958227775608897,null,null,"KEGG_Metacyc",null,null,"C05163",null,null,"CPD-8063",{"$nulls":3},"DSCFFEYYQKSRSV-VQPJZGIOSA-N"]
[4254,194.07904,"C7H14O6","3-O-methyl-d-glucose",null,10.061496609436915,null,null,"Metacyc",{"$nulls":5},"CPD0-1937",{"$nulls":3},"RMTFNDVZYPHUEF-UHFFFAOYSA-N"]
[4288,195.08954,"C10H13NO3","alpha-Methyl-m-tyrosine",null,10.150877616657144,null,null,"KEGG",null,null,"C11820",{"$nulls":3},"305-96-4",null,null,"CAHPJJJZLQXPKS-UHFFFAOYSA-N"]
[4299,196.03718,"C9H8O5","3-(3,4-Dihydroxyphenyl)pyruvate",null,6.710548914814003,"TBR","Amino Acid Metabolism","KEGG_Metacyc","Tyrosine metabolism","tbr00350+C04045","C04045",null,null,"34-DIHYDROXYPHENYLPYRUVATE",null,29055,null,"LQQFFJFGLSKYIR-UHFFFAOYSA-N"]
[4314,196.05831,"C6H12O7","D-gulonate",null,11.818251467070992,null,null,"Metacyc",{"$nulls":5},"CPD-2341",{"$nulls":3},"RGHNJXZEOKUKBD-KKQCNMDGSA-M"]
[4344,196.14633,"C12H20O2","(1S,2R,4S)-(-)-Bornyl acetate",null,5.751198043010937,null,"Lipids: Prenols","KEGG_Lipidmaps","Isoprenoids",null,"C09837","LMPR0102120014",null,null,"5655-61-8",null,41094,"KGEKLUUHTZCSIP-SQLBVSGCSA-N"]
[4353,196.14633,"C12H20O2","[FA (12:2)] 2E,8E-dodecadienoic acid",null,4.763606002216537,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030232",{"$nulls":5},"FWXDEWYURMQUOL-PMXBNEBOSA-N"]
[4369,196.14633,"C12H20O2","[FA (12:1)] 11-dodecynoic acid",null,4.826284391484655,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030474",{"$nulls":5},"VEWMMYQRMAYPIE-UHFFFAOYSA-N"]
[4394,{"v":197.0953,"d":"197.09530"},"C12H11N3","3-Amino-1-methyl-5H-pyrido[4,3-b]indole",null,9.993119587264742,null,null,"KEGG",null,null,"C14416",{"$nulls":3},"62450-07-1",null,null,"LKKMLIBUAXYLOY-UHFFFAOYSA-N"]
[4418,198.06808,"C13H10O2","1,2-Dihydroxyfluorene",null,5.513570247113272,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Fluorene degradation","tbr00628+C07724","C07724",null,null,"1-2DHFLUORENE","42523-11-5",506,null,"ZQLOWXRDVDYRGA-UHFFFAOYSA-N"]
[4439,198.16198,"C12H22O2","[PR] Citronellyl acetate",null,5.0332466284268325,null,"Lipids: Prenols","KEGG_Lipidmaps","Isoprenoids",null,"C12298","LMPR0102010015",null,null,"150-84-5",null,null,"JOZKFWLRHCDGJA-UHFFFAOYSA-N"]
[4463,199.00076,"C4H8O7P","[GP] 2-acyl-sn-glycero-3-phosphate",null,5.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphates",null,null,"LMGP1005AA00"]
[4484,199.15725,"C11H21NO2","2-Hexenoylcholine",null,10.258163317866883,null,null,"HMDB",{"$nulls":4},"HMDB13162"]
[4489,199.94729,"C7H5BrO2","2-bromobenzoate",null,6.007444148385466,null,null,"Metacyc",{"$nulls":5},"CPD-11238",{"$nulls":3},"XRXMNWGCKISMOH-UHFFFAOYSA-N"]
[4513,200.08373,"C13H12O2","(+)-(3S,4R)-cis-3,4-Dihydroxy-3,4-dihydrofluorene",null,6.875408165090317,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Fluorene degradation","tbr00628+C07721","C07721",null,null,"3-4DH3-4DHFLUORENE",{"$nulls":3},"BEUONYFZDLXHIB-AAEUAGOBSA-N"]
[4534,200.14124,"C11H20O3","[FA oxo(11:0)] 3-oxo-undecanoic acid",null,4.877527949709083,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060034",{"$nulls":5},"RYAXOIRSQGWHQD-UHFFFAOYSA-N"]
[4554,200.21402,"C13H28O","1-Tridecanol",null,4.521362923709478,null,null,"KEGG_HMDB",null,null,"C14509",null,"HMDB13316",null,"112-70-9",null,null,"XFRVVPUIAFSTFO-UHFFFAOYSA-N"]
[4578,202.02424,"C4H11O7P","D-Erythritol 4-phosphate",null,15.492830563338904,null,null,"KEGG_Metacyc",null,null,"C03494",null,null,"D-ERYTHRITOL-4P",null,4112,null,"QRDCEYBRRFPBMZ-IUYQGCFVSA-N"]
[4598,202.12051,"C10H18O4","[FA (10:0/2:0)] Decanedioic acid",null,5.192751602042061,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Fatty Acids and Conjugates",null,"C08277","LMFA01170006","HMDB00792","CPD-3623","111-20-6",9071,4240,"CXMXRPHRNRROMY-UHFFFAOYSA-N"]
[4607,202.15689,"C11H22O3","[FA hydroxy(11:0)] 2-hydroxy-undecanoic acid",null,4.940122051035909,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050034",{"$nulls":5},"MNRBGFKCVTVNBA-UHFFFAOYSA-N"]
[4624,203.02522,"C7H9NO4S","Cystathionineketimine",null,7.264249052340682,null,null,"HMDB",{"$nulls":4},"HMDB02015",{"$nulls":3},6438,"XJUQJVUYGRTQGI-SCSAIBSYSA-N"]
[4652,204.04226,"C11H8O4","1,2-Dihydroxy-8-carboxynaphthalene",null,6.260917696722656,null,"Xenobiotics Biodegradation and Metabolism","KEGG","1- and 2-Methylnaphthalene degradation","tbr00624+C14093","C14093",{"$nulls":3},"162794-82-3",null,null,"UACHLBCIWAPMNM-UHFFFAOYSA-N"]
[4677,204.11503,"C13H16O2","4'-Hydroxy-3'-prenylacetophenone",null,5.439530308372505,null,null,"KEGG",null,null,"C10702",{"$nulls":3},"35816-89-8",null,null,"QJAPFSSVKIZTMR-UHFFFAOYSA-N"]
[4688,{"v":204.1878,"d":"204.18780"},"C15H24","[PR] beta-Cadinene",null,5.081484183243489,null,"Lipids: Prenols","KEGG_Metacyc_Lipidmaps","Isoprenoids",null,"C09625","LMPR0103330003",null,"CPD-8789","523-47-7",10354,41198,"USDOQCCMRDNVAH-KKUMJFAQSA-N"]
[4702,{"v":204.1878,"d":"204.18780"},"C15H24","alpha-Cubebene",null,5.192089308242736,null,null,"KEGG_Metacyc",null,null,"C09647",null,null,"CPD-8739","17699-14-8",null,null,"XUEHVOLRMXNRKQ-KHMAMNHCSA-N"]
[4734,{"v":204.1878,"d":"204.18780"},"C15H24","[PR] (+)-Trans-4(11),8-aucadiene",null,5,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0103550002",{"$nulls":5},"PRQLWQYYMJZORK-GJZGRUSLSA-N"]
[4747,{"v":204.1878,"d":"204.18780"},"C15H24","[PR] (-)-Modhephene",null,5.264533918687047,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0103780001",{"$nulls":5},"APGXRXFCBZKIAN-TUKIKUTGSA-N"]
[4773,{"v":204.1878,"d":"204.18780"},"C15H24","&gamma;-himachalene",null,5.150314372977838,null,null,"Metacyc",{"$nulls":5},"CPD-8734",null,49224]
[4792,{"v":204.1878,"d":"204.18780"},"C15H24","(+)-&gamma;-muurolene",null,5.081484183243489,null,null,"Metacyc",{"$nulls":5},"CPD-8791"]
[4797,{"v":204.1878,"d":"204.18780"},"C15H24","(+)-&beta;-bulgarene",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-8796"]
[4825,205.13275,"C10H15N5","Triacanthine",null,7.9444581263514245,null,null,"KEGG",null,null,"C08435",{"$nulls":3},"10091-84-6",null,null,"BEPGTHDUUROBHM-UHFFFAOYSA-N"]
[4842,206.04266,"C7H10O7","(S)-homocitrate",null,7.860668122633069,null,"Metabolism of Cofactors and Vitamins","Metacyc","coenzyme B biosynthesis",{"$nulls":4},"CPD-150",{"$nulls":3},"XKJVEVRQMLKSMO-ZETCQYMHSA-K"]
[4864,206.10553,"C11H14N2O2","Phenylethylmalonamide",null,6.496471613620999,null,null,"KEGG",null,null,"C07499",{"$nulls":3},"7206-76-0",null,2084,"JFZHPFOXAAIUMB-UHFFFAOYSA-N"]
[4887,207.05316,"C10H9NO4","7-hydroxy-2-oxindole-3-acetic-acid",null,7.146335771013308,null,null,"Metacyc","IAA degradation I",{"$nulls":4},"7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID",{"$nulls":3},"RBODBEHKWJZUBG-UHFFFAOYSA-M"]
[4909,207.13716,"C11H17N3O","Alchornine",null,12.006310883363293,null,null,"KEGG",null,null,"C10567",{"$nulls":3},"25819-91-4",null,null,"OWOGBGTWYNGTCR-UHFFFAOYSA-N"]
[4916,208.01942,"C10H8O3S","naphthalenesulfonate",null,7.480222559380783,null,null,"Metacyc",{"$nulls":5},"CPD-10424",null,25474,null,"PSZYNBSKGUBXEH-UHFFFAOYSA-M"]
[4935,208.08479,"C10H12N2O3","L-Kynurenine",13.75,12.89442472525394,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Tryptophan metabolism","tbr00380+C00328","C00328",null,"HMDB00684","L-KYNURENINE","2922-83-0",6258,72,"YGPSJZOEDVAXAB-QMMMGPOBSA-N"]
[4961,208.98039,"[Bi]3+","Bismuth",null,16.55877740805638,null,null,"HMDB",null,null,"C15471",null,"HMDB02196",null,"7440-69-9",33301,null,"JDIBGQFKXXXXPN-UHFFFAOYSA-N"]
[4982,210.03757,"C6H10O8","D-Glucarate",null,11.797277219054426,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc","Ascorbate and aldarate metabolism","tbr00053+C00818","C00818",null,null,"D-GLUCARATE","87-73-0",4155,3343,"DSLZVSRJTYRBFB-LLEIAEIESA-L"]
[5000,210.07529,"C8H10N4O3","1,3,7-Trimethyluric acid",null,8.920862222215925,null,"Biosynthesis of Secondary Metabolites","KEGG_HMDB","Caffeine metabolism","tbr00232+C16361","C16361",null,"HMDB02123",null,"5415-44-1",null,null,"BYXCFUMGEBZDDI-UHFFFAOYSA-N"]
[5031,210.19837,"C14H26O","[FA (5:1/9:0)] 9S-(2-cyclopentenyl)-1-nonanol",null,4.686301898476157,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty alcohols",null,null,"LMFA05000039",{"$nulls":5},"RZJXLULHYCLGII-CQSZACIVSA-N"]
[5044,211.04807,"C9H9NO5","Betalamic acid",null,8.337269705102154,null,null,"KEGG_Metacyc","superpathway of betalain biosynthesis __ betalain biosynthesis (to betalamic acid) __ betacyanin biosynthesis (via dopamine) __ betaxanthin biosynthesis __ betaxanthin biosynthesis (via dopaxanthin) __ betacyanin biosynthesis __ amaranthin biosynthesis",null,"C08538",null,null,"CPD-8651","18766-66-0",3076,null,"YQDKULBMDMPFLH-FSRBREEPSA-N"]
[5056,211.08446,"C10H13NO4","Methyldopa anhydrous",null,10.71737845663752,null,"Xenobiotics Drugs etc","KEGG_Metacyc_HMDB",null,null,"C07194",null,"HMDB11754","ALPHA-METHYLDOPA","555-30-6",null,1215,"CJCSPKMFHVPWAR-JTQLQIEISA-N"]
[5083,212.08373,"C14H12O2","Benzoin",null,5.565452082279849,null,null,"KEGG_Metacyc",null,null,"C01408",null,null,"CPD-647","119-53-9",3031,null,"ISAOCJYIOMOJEB-UHFFFAOYSA-N"]
[5101,212.12012,"C15H16O","p-Cumylphenol",null,5.054179464965636,null,null,"KEGG",null,null,"C14258",{"$nulls":3},"599-64-4",null,null,"QBDSZLJBMIMQRS-UHFFFAOYSA-N"]
[5126,213.00958,"C8H7NO4S","Indoxylsulfate",null,8.145519670454199,null,null,"HMDB",{"$nulls":4},"HMDB00682",null,"487-60-5",5895,524,"BXFFHSIDQOFMLE-UHFFFAOYSA-N"]
[5136,213.10011,"C10H15NO4","Kainic acid",null,12.121374949813916,null,null,"KEGG",null,null,"C12819",{"$nulls":3},"487-79-6",31746,null,"VLSMHEGGTFMBBZ-OOZYFLPDSA-N"]
[5151,213.98786,"C4H7O8P","(S)-phosphomalate",null,12.558602810472802,null,null,"Metacyc",{"$nulls":5},"S-PHOSPHOMALATE",{"$nulls":3},"GWTXMJGSNKSXJW-REOHCLBHSA-J"]
[5175,214.08883,"C8H14N4OS","Oxaburimamide",null,8.8278772440046,null,null,"KEGG",null,null,"C11802",{"$nulls":6},"QQUBTDIFERAUKW-UHFFFAOYSA-N"]
[5196,214.15689,"C12H22O3","[FA oxo(12:0)] 11-oxo-dodecanoic acid",null,4.896584903397414,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060088",{"$nulls":5},"OTELGGYNGCBJGP-UHFFFAOYSA-N"]
[41627,215.07284800000002,"C8H13N3O2S","Ovothiol B"]
[5240,216.04226,"C12H8O4","Bergapten",null,6.226695667306389,null,"Xenobiotics Drugs etc","KEGG_Metacyc","linear furonocoumarin biosynthesis II __ linear furanocoumarin biosynthesis",null,"C01557",null,null,"5-METHOXYFURANOCOUMARIN","484-20-8",3067,null,"BGEBZHIAGXMEMV-UHFFFAOYSA-N"]
[5265,216.15142,"C15H20O","[PR] iso-Debromo-laurinterol",null,5.196474219989806,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0103150001",{"$nulls":3},603117,null,"CVIXDDABZMVCMV-SNPRPXQTSA-N"]
[5284,217.04088,"C8H11NO4S","Tyramine-O-sulfate",null,11.502063646563702,null,null,"HMDB",{"$nulls":4},"HMDB06409",{"$nulls":4},"DYDUXGMDSXJQFT-UHFFFAOYSA-N"]
[5290,217.10626,"C8H15N3O4","N-Acetyl-L-citrulline",null,8.53737142651175,null,"Amino Acid Metabolism","KEGG_Metacyc_HMDB","arginine biosynthesis III",null,"C15532",null,"HMDB00856","CPD-7224",null,49001,5819,"WMQMIOYQXNRROC-LURJTMIESA-N"]
[5310,218.05138,"C11H10N2OS","4-methoxy-3-indolylmethylisothiocyanate",null,5.527803914518714,null,null,"Metacyc",{"$nulls":5},"CPDQT-433"]
[5339,218.12666,"C9H18N2O4","Ile-Ser",null,14.743410281888599,null,"Peptide(di-)","Peptides","Hydrophobic peptide"]
[5355,218.16707,"C15H22O","[PR] 3-Gymnomitren-15-al",null,5.537195419660865,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0103880002",{"$nulls":5},"GVADVPQNXLRSBB-KBXIAJHMSA-N"]
[5364,218.20345,"C16H26","TMTT",null,4.541320586153324,null,null,"Metacyc",{"$nulls":5},"CPD-8846",{"$nulls":3},"CWLVBFJCJXHUCF-RNPYNJAESA-N"]
[5385,219.11201,"C10H13N5O","Zeatin",null,7.011698252476478,"TBR","Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Zeatin biosynthesis","tbr00908+C00371","C00371",null,null,"CPD-4210","1637-39-4",10107,null,"UZKQTCBAMSWPJD-FARCUNLSSA-N"]
[5420,220.08816,"C8H16N2O3S","Val-Cys",null,13.669808013233544,null,"Peptide(di-)","Peptides","Hydrophobic peptide"]
[5434,220.18272,"C15H24O","(4R)-albaflavenol",{"$nulls":3},"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","albaflavenone biosynthesis",null,"C17955",null,null,"CPD-9961",null,51479,null,"ZRRTYQUKAJCICD-APAOZMKASA-N"]
[5446,220.18272,"C15H24O","[PR] 14-Hydroxy-modhephene",null,5.696061967261034,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0103780002",{"$nulls":5},"PKIVAOLKVPUUIW-PMOUVXMZSA-N"]
[5479,221.10117,"C7H15N3O5","1-Guanidino-1-deoxy-scyllo-inositol",null,39.699149733844614,null,null,"KEGG_Metacyc",null,null,"C04280",null,null,"CPD-7168",null,625,null,"LXQDZCCPYLOHOJ-CDRYSYESSA-N"]
[5485,221.14158,"C13H19NO2","(+-)-Carnegine",null,11.502702603769125,null,null,"KEGG",null,null,"C09375",{"$nulls":3},"490-53-9",null,null,"HRSIPKSSEVRSPG-VIFPVBQESA-N"]
[5504,222.05283,"C11H10O5","Leptodactylone",null,6.095483757523403,null,null,"KEGG",null,null,"C09271",{"$nulls":3},"61899-44-3",null,null,"TUFLVKBJDSZLAW-UHFFFAOYSA-N"]
[5529,222.08921,"C12H14O4","Dillapiole",null,5.560510050623462,null,null,"KEGG",null,null,"C10449",{"$nulls":3},"484-31-1",null,null,"LIKYNOPXHGPMIH-UHFFFAOYSA-N"]
[5556,222.19837,"C15H26O","[FA (15:2)] 2,4-pentadecadienal",null,4.452518302253014,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000085",{"$nulls":5},"WJGSBYJVUWVJLB-LDHFCIDVSA-N"]
[5574,222.19837,"C15H26O","8-epi-cedrol",null,5.641110177963271,null,null,"Metacyc",{"$nulls":5},"CPD-10756"]
[5595,223.06333,"C14H9NO2","2-Aminoanthraquinone",null,6.238311186058799,null,null,"KEGG",null,null,"C14444",{"$nulls":3},"117-79-3",null,null,"XOGPDSATLSAZEK-UHFFFAOYSA-N"]
[5599,223.10559,"C8H17NO6","N-acetyl -D- glucosaminitol",null,12.256082269302285,null,null,"Metacyc",{"$nulls":5},"CPD-3615","4271-28-7",null,null,"DWAICOVNOFPYLS-LXGUWJNJSA-N"]
[5621,224.07971,"C10H12N2O4","3-Hydroxy-L-kynurenine",null,14.09570161833718,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Tryptophan metabolism","tbr00380+C03227","C03227",null,"HMDB11631","3-HYDROXY-L-KYNURENINE","606-14-4",1530,null,"VCKPUUFAIGNJHC-LURJTMIESA-N"]
[5644,224.14124,"C13H20O3","5,6-epoxy-3-hydroxy-9-apo-&beta;-caroten-9-one",null,6.373945869209706,null,null,"Metacyc",{"$nulls":5},"CPD-7203"]
[5669,224.21402,"C15H28O","[FA (15:1)] 10-pentadecenal",null,4.424292238209327,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000084",{"$nulls":5},"CQHGVQUJJPIQQW-AATRIKPKSA-N"]
[5686,225.87343,"H2O6S4","Tetrathionate",null,13.534680350533586,null,null,"KEGG_Metacyc","thiosulfate oxidation III (via tetrathionate) __ superpathway of sulfur oxidation (Acidianus ambivalens) __ superpathway of tetrathionate reduction (Salmonella typhimurium) __ tetrathionate reduction I (to thiosulfate)",null,"C02084",null,null,"CPD-14",null,9504,null,"HPQYKCJIWQFJMS-UHFFFAOYSA-N"]
[5714,226.12051,"C12H18O4","[FA oxo,hydroxy(5:1/5:0)] (1S,2R)-3-oxo-2-(5'-hydroxy-2'Z-pentenyl)-cyclopentaneacetic acid",null,6.052205244074042,null,"Lipids: Fatty Acyls","Lipidmaps","Octadecanoids",null,null,"LMFA02020007",{"$nulls":5},"RZGFUGXQKMEMOO-MTVLHHSESA-N"]
[5731,226.19328,"C14H26O2","[FA (14:1)] 3E-tetradecenoic acid",null,4.493000074464725,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030246",{"$nulls":5},"KYQLBACAKNAOOC-VAWYXSNFSA-N"]
[5743,227.01784,"C7H5N3O6","Trinitrotoluene",null,6.288005305582168,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Trinitrotoluene degradation","tbr00633+C16391","C16391",null,null,"CPD-9138","118-96-7",46053,null,"SPSSULHKWOKEEL-UHFFFAOYSA-N"]
[5757,227.15214,"C12H21NO3","VAI-2",null,5.502792222098925,null,null,"Metacyc",{"$nulls":5},"CPD-10785"]
[5788,228.11503,"C15H16O2","Mansonone C",null,5.108134120429623,null,null,"KEGG",null,null,"C10371",{"$nulls":3},"5574-34-5",null,null,"GREWJSSEUGRGIT-UHFFFAOYSA-N"]
[5809,228.20893,"C14H28O2","[FA methyl(13:0)] 9-methyl-tridecanoic acid",null,4.467709012606157,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020159",{"$nulls":5},"YANLIXDCINUGHT-UHFFFAOYSA-N"]
[5822,229.03514,"C5H12NO7P","5-Phosphoribosylamine",null,23.301672682246462,"Trypanocyc_TBR","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Purine metabolism__Glutamate metabolism","tbr00230+C03090","C03090",null,"HMDB01128","5-P-BETA-D-RIBOSYL-AMINE",null,2123,6023,"SKCBPEVYGOQGJN-TXICZTDVSA-N"]
[5837,229.14666,"C15H19NO","Pronethalol",null,9.33908802006269,null,null,"KEGG",null,null,"C11707",{"$nulls":3},"54-80-8",null,null,"HRSANNODOVBCST-UHFFFAOYSA-N"]
[5866,230.01916,"C5H11O8P","D-Xylulose1-phosphate",null,15.786750906034385,null,null,"HMDB",{"$nulls":4},"HMDB06534",{"$nulls":4},"NBOCCPQHBPGYCX-NQXXGFSBSA-N"]
[5882,{"v":230.0943,"d":"230.09430"},"C14H14O3","Kawain",null,5.641966174688359,null,"Xenobiotics Drugs etc","KEGG",null,null,"C09947",{"$nulls":3},"500-64-1",null,null,"XEAQIWGXBXCYFX-GUOLPTJISA-N"]
[5892,230.14191,"C14H18N2O","Camoensine",null,16.76994898048974,null,null,"KEGG",null,null,"C10758",{"$nulls":3},"58845-83-3",null,null,"BQLVLWNCTINETI-HTAVTVPLSA-N"]
[5927,232.03481,"C5H13O8P","Xylitol 5-phosphate",null,16.808101727934492,null,null,"KEGG_Metacyc",null,null,"C02895",null,null,"CPD-496",null,10079,null,"VJDOAZKNBQCAGE-VPENINKCSA-N"]
[5932,232.03718,"C12H8O5","5-Hydroxyxanthotoxin",null,6.229623976818731,null,null,"KEGG_Metacyc",null,null,"C02951",null,null,"CPD-9809",null,2082,null,"XPFCGZWOHNGDSP-UHFFFAOYSA-N"]
[5957,232.14633,"C15H20O2","beta-Cyclocostunolide",null,5.515773480870143,null,null,"KEGG",null,null,"C09384",{"$nulls":3},"2221-82-1",null,null,"XUYAKPXYKQEFPD-SFDCQRBFSA-N"]
[5977,233.10117,"C8H15N3O5","Thr-Asn",null,23.791518284559572,null,"Peptide(di-)","Peptides","Polar peptide"]
[5996,234.05283,"C12H10O5","hexaketide pyrone",null,6.443352533135854,null,null,"Metacyc",{"$nulls":5},"CPD-11553"]
[6022,234.16198,"C15H22O2","Eremophilenolide",null,5.42050213529848,null,null,"KEGG",null,null,"C09409",{"$nulls":3},"4871-90-3",null,null,"AEQDXSFIHGWHDV-XPGAZNKBSA-N"]
[6041,{"v":235.0692,"d":"235.06920"},"C8H13NO7","N-Acetylgalactosaminate",null,12.092080766928996,null,null,"KEGG",null,null,"C03408",{"$nulls":4},7200,null,"KSOXQRPSZKLEOR-HRJVDPJDSA-N"]
[6047,{"v":235.1361,"d":"235.13610"},"C17H17N","(S)-7,8,13,14-Tetrahydroprotoberberine",null,9.104376497148742,null,null,"KEGG_Metacyc",null,null,"C05204",null,null,"S-781314-TETRAHYDROPROTOBERBERINE","131-10-2",411,null,"BRLDZKPJJNASGG-KRWDZBQOSA-N"]
[6072,236.09496,"C15H12N2O","Carbamazepine",null,5.834142285427036,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - cytochrome P450","tbr00982+C06868","C06868",{"$nulls":3},"298-46-4",3387,1489,"FFGPTBGBLSHEPO-UHFFFAOYSA-N"]
[6087,236.17763,"C15H24O2","Farnesoic acid",null,4.865048395236572,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Insect hormone biosynthesis","tbr00981+C16502","C16502",null,null,"CPD-11599","462-11-3",null,null,"WJHFZYAELPOJIV-IJFRVEDASA-N"]
[6117,237.15175,"C17H19N","N-Methyl-(R,S)-tetrahydrobenzylisoquinoline",null,8.391673928735912,null,null,"KEGG_Metacyc",null,null,"C05314",null,null,"N-METHYL-RS-TETRAHYDROBENZYLISOQUINOL",null,15979,null,"VKRKVLLLTIHDEF-UHFFFAOYSA-N"]
[6132,{"v":238.063,"d":"238.06300"},"C15H10O3","7-Hydroxyflavone",null,5.771653358778083,null,null,"KEGG_Metacyc",null,null,"C11264",null,null,"CPD-8141","6665-86-7",null,null,"MQGPSCMMNJKMHQ-UHFFFAOYSA-N"]
[6146,238.14298,"C11H18N4O2","Pirimicarb",null,7.12276124544754,null,null,"KEGG",null,null,"C11079",{"$nulls":3},"23103-98-2",8248,null,"YFGYUFNIOHWBOB-UHFFFAOYSA-N"]
[6177,239.09463,"C15H13NO2","1-Hydroxy-2-acetamidofluorene",null,5.599629180674716,null,null,"KEGG",null,null,"C14481",{"$nulls":3},"2784-86-3",null,null,"IQPIBKBOFOVHBP-UHFFFAOYSA-N"]
[6191,{"v":239.899,"d":"239.89900"},"H3O9P3","Trimetaphosphate",null,44.55622076646279,null,"Nucleotide Metabolism","KEGG_Metacyc","Pyrimidine metabolism","tbr00240+C02466","C02466",null,null,"CPD-610","13566-25-1",9726,null,"AZSFNUJOCKMOGB-UHFFFAOYSA-N"]
[6212,240.07864,"C15H12O3","[Fv hydrox] 4,4'-Dihydroxychalcone",null,5.329546653844471,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120193",{"$nulls":3},340906,null,"FZQLEXXZAVVCCA-XCVCLJGOSA-N"]
[6242,240.20893,"C15H28O2","[FA (15:1)] 6-pentadecenoic acid",null,4.410625914190486,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030580",{"$nulls":5},"VQDOIVGYJXZOQY-MDZDMXLPSA-N"]
[6261,241.11749,"C9H15N5O3","Tetrahydrobiopterin",null,17.30090213755394,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc_HMDB","Folate biosynthesis","tbr00790+C00272","C00272",null,"HMDB00027","TETRA-H-BIOPTERIN","17528-72-2",9480,5098,"FNKQXYHWGSIFBK-RPDRRWSUSA-N"]
[6268,241.13141,"C12H19NO4","AAI",null,5.801295817454511,null,null,"Metacyc",{"$nulls":5},"CPD-10782",{"$nulls":3},"BBFQZRXNYIEMAW-UHFFFAOYSA-N"]
[6286,242.05791,"C14H10O4","Cyperaquinone",null,5.827716585729316,null,null,"KEGG",null,null,"C10322",{"$nulls":3},"26962-40-3",null,null,"KFMPVUGBZZOSGH-UHFFFAOYSA-N"]
[6313,242.14191,"C15H18N2O","Selagine",null,14.856084820990862,null,null,"KEGG",null,null,"C09897",{"$nulls":3},"116-28-9",null,null,"APLHEOBEIBHCHW-SEQYCRGISA-N"]
[6331,242.22458,"C15H30O2","[FA methyl(14:0)] 13-methyl-tetradecanoic acid",null,4.3881799365834695,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020009",null,null,"27836-87-9",39250,null,"ZOCYQVNGROEVLU-UHFFFAOYSA-N"]
[6352,243.11201,"C12H13N5O","p-topolin",null,10.399108249392409,null,null,"Metacyc",{"$nulls":5},"CPD-6162",{"$nulls":3},"PYCVMXJTRFADRI-UHFFFAOYSA-N"]
[6376,244.03718,"C13H8O5","1,3,5-Trihydroxyxanthone",null,5.90473537600559,null,null,"KEGG_Metacyc","tetrahydroxyxanthone biosynthesis (from 3-hydroxybenzoate) __ superpathway of tetrahydroxyxanthone biosynthesis",null,"C10094",null,null,"CPD-6882","6732-85-0",null,null,"XESIWQIMUSNPRO-UHFFFAOYSA-N"]
[6381,244.06954,"C9H12N2O6","Uridine",9.23,10.752064151557896,"Trypanocyc_TBR","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism","tbr00240+C00299","C00299",null,"HMDB00296","URIDINE","58-96-8",9893,90,"DRTQHJPVMGBUCF-XVFCMESISA-N"]
[6417,244.15756,"C15H20N2O","Tinctorine",null,13.518994644230023,null,null,"KEGG",null,null,"C10790",{"$nulls":3},"33023-11-9",null,null,"VUJISNFQYSHCGH-WXRRBKDZSA-N"]
[6426,244.17869,"C12H24N2O3","Ile-Ile",null,{"v":9.415372069819991,"d":"9.42"},null,"Peptide(di-)","Peptides","Hydrophobic peptide"]
[6443,244.22631,"C12H28N4O","N1-Acetylspermine",null,131.960507496457,null,null,"KEGG_Metacyc_HMDB","spermine and spermidine degradation",null,"C02567",null,"HMDB01186","N1-ACETYLSPERMINE","77928-70-2",7357,3369,"GUNURVWAJRRUAV-UHFFFAOYSA-N"]
[6471,246.00583,"C5H12O7P2","Polyisopentenylpyrophosphate",null,10.400587560166624,"Trypanocyc","Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Ubiquinone biosynthesis","tbr00130+C05847","C05847",null,null,"DELTA3-ISOPENTENYL-PP",null,8307]
[6488,246.08921,"C14H14O4","Decursinol",null,6.4299658464147,null,null,"KEGG",null,null,"C09259",{"$nulls":3},"23458-02-8",null,null,"BGXFQDFSVDZUIW-LBPRGKRZSA-N"]
[6500,{"v":246.1157,"d":"246.11570"},"C17H14N2","Ellipticine",null,6.581809894553821,null,null,"KEGG",null,null,"C09154",{"$nulls":3},"519-23-3",null,null,"CTSPAMFJBXKSOY-UHFFFAOYSA-N"]
[6521,246.13281,"C9H18N4O4","L-N2-(2-Carboxyethyl)arginine",null,25.69750749525372,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Clavulanic acid biosynthesis","tbr00331+C06655","C06655",null,null,"L-N2-2-CARBOXYETHYLARGININE",null,7363,null,"OHWCFZJEIHZWMN-UHFFFAOYSA-N"]
[6553,247.15723,"C15H21NO2","Meperidine",null,9.887572148026893,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07128",{"$nulls":3},"57-42-1",null,1127,"XADCESSVHJOZHK-UHFFFAOYSA-N"]
[6570,248.04332,"C11H8N2O5","(Z)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide",null,6.964374029395838,null,null,"KEGG_Metacyc",null,null,"C04622",null,null,"Z-2-2-FURYL-3-5-NITRO-2-FURYLACRYL",null,450,null,"LYAHJFZLDZDIOH-VURMDHGXSA-N"]
[6579,248.08287,"C12H13N4Cl","Pyrimethamine",null,7.73148853464302,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C07391",null,null,"CPD0-1583","58-14-0",8673,2204,"WKSAUQYGYAYLPV-UHFFFAOYSA-N"]
[6595,248.14124,"C15H20O3","Damsin",null,5.621815333908474,null,null,"KEGG",null,null,"C09386",{"$nulls":3},"1216-42-8",null,null,"HPJYKMSFRBJOSW-JHSUYXJUSA-N"]
[6624,248.21402,"C17H28O","[FA (17:3)] 8Z,11Z,14Z-heptadecatrienal",null,5,"TBR","Lipids: Fatty Acyls","KEGG_Lipidmaps","Fatty aldehydes","tbr00592+C16343","C16343","LMFA06000111",{"$nulls":5},"NIPNNUONNZABRE-PDBXOOCHSA-N"]
[6640,249.17288,"C15H23NO2","Lophocerine",null,9.245363732389807,null,null,"KEGG",null,null,"C09571",{"$nulls":3},"19485-63-3",null,null,"GEHUGSUAESFIIV-UHFFFAOYSA-N"]
[6665,250.09873,"C9H18N2O4S","Met-Thr",null,14.702089762871681,null,"Peptide(di-)","Peptides","Hydrophobic peptide"]
[6689,250.16813,"C14H22N2O2","Rivastigmine",null,9.625884385052224,null,"Xenobiotics Drugs etc","KEGG",null,null,"C11766",{"$nulls":3},"123441-03-2",null,null,"XSVMFMHYUFZWBK-NSHDSACASA-N"]
[6710,251.10184,"C10H13N5O3","5'-Deoxyadenosine",null,14.963026859636669,"Trypanocyc","Nucleotide Metabolism","KEGG_Metacyc_HMDB",null,null,"C05198",null,"HMDB01983","CH33ADO","4754-39-6",1960,null,"XGYIMTFOTBMPFP-KQYNXXCUSA-N"]
[6715,251.92784,"C6H8O2Cl4","beta-2,3,5,6-Tetrachloro-1,4-cyclohexanediol",{"$nulls":3},"Xenobiotics Biodegradation and Metabolism","KEGG","Naphthalene and anthracene degradation","tbr00626+C16182","C16182",{"$nulls":6},"HEKABVPXDRPMAT-HYDKFDCNSA-N"]
[6735,252.08988,"C15H12N2O2","Oxcarbazepine",null,6.37152653532835,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - cytochrome P450","tbr00982+C07492","C07492",{"$nulls":3},"28721-07-5",null,null,"CTRLABGOLIVAIY-UHFFFAOYSA-N"]
[6754,252.17254,"C15H24O3","[PR] Dendrobane A",null,5,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0103820001",{"$nulls":5},"JSKHHRWONMXCPX-ZYVQPCPRSA-N"]
[6780,253.07389,"C15H11NO3","2-(4-Hydroxybenzyl)isoindole-1,3-dione",null,5.811349516332143,null,null,"KEGG",null,null,"C14264",{"$nulls":3},"24124-24-1",null,null,"OLOKGSWYKBEWSH-UHFFFAOYSA-N"]
[6805,254.05791,"C15H10O4","[PK] Chrysophanol",null,5.285125193807755,null,"Lipids: Polyketides","KEGG_Metacyc_Lipidmaps","chrysophanol biosynthesis",null,"C10315","LMPK13040005",null,"CPD-8216","481-74-3",3687,41043,"LQGUBLBATBMXHT-UHFFFAOYSA-N"]
[6819,254.05791,"C15H10O4","3,9-dihydroxypterocarpan",null,5.892016165824563,null,null,"Metacyc",{"$nulls":5},"CPD-11782"]
[6830,254.09429,"C16H14O3","Ketoprofen",null,5.1403327169680715,null,"Xenobiotics Drugs etc","KEGG",null,null,"C01716",{"$nulls":3},"22071-15-4",6128,904,"DKYWVDODHFEZIM-UHFFFAOYSA-N"]
[6864,254.22458,"C16H30O2","[FA (16:1)] 3E-hexadecenoic acid",null,4.341611659689655,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030266",{"$nulls":5},"PCBKWKNYISJGPJ-BUHFOSPRSA-N"]
[6875,{"v":255.0379,"d":"255.03790"},"C10H9NO7","5-(3'-Carboxy-3'-oxopropyl)-4,6-dihydroxypicolinate",null,8.332974150074978,"TBR","Amino Acid Metabolism","KEGG","Tryptophan metabolism","tbr00380+C05656","C05656",{"$nulls":6},"VWBAKCRPXQBUFQ-UHFFFAOYSA-N"]
[6889,255.12593,"C16H17NO2","6-(1,2,3,4-Tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone",null,5.6975009819716265,null,null,"KEGG",null,null,"C14900",{"$nulls":6},"ZJPDJIYPZYRXEC-UHFFFAOYSA-N"]
[6923,256.07356,"C15H12O4","Hydrangenol",null,5.372016186081943,null,null,"KEGG",null,null,"C10262",{"$nulls":3},"480-47-7",null,null,"DGKDFNDHPXVXHW-UHFFFAOYSA-N"]
[6944,256.11716,"C10H16N4O4","2-(3-Carboxy-3-aminopropyl)-L-histidine",null,68.22582768540155,"Trypanocyc",null,"KEGG_Metacyc_HMDB",null,null,"C04441",null,"HMDB11655","2-3-CARBOXY-3-AMINOPROPYL-L-HISTIDINE",null,966,3387,"CJCSNWWKPUXVRD-MLWJPKLSSA-N"]
[6954,256.15756,"C16H20N2O","chanoclavine 1",null,11.100836657554666,null,null,"Metacyc",{"$nulls":5},"CPD-12356"]
[6969,256.24023,"C16H32O2","[FA (3:2/13:0)] 2-propyl-tridecanoic acid",null,4.301369263304611,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020165",{"$nulls":5},"HHBIYJMJDKRUCS-UHFFFAOYSA-N"]
[6997,257.14158,"C16H19NO2","(+/-)-gamma-Lycorane",null,11.081209722627255,null,null,"KEGG",null,null,"C12243",{"$nulls":6},"UPCSAMZZCYKRAB-BKSIRQEFSA-N"]
[7016,258.05283,"C14H10O5","Norlichexanthone",null,5.659290602156595,null,null,"KEGG",null,null,"C10087",{"$nulls":3},"20716-98-7",null,null,"AQZHBCDRWFMXIN-UHFFFAOYSA-N"]
[7023,258.08519,"C10H14N2O6","Ribothymidine",null,10.045406345501487,null,null,"HMDB",{"$nulls":4},"HMDB00884",{"$nulls":3},5843,"DWRXFEITVBNRMK-JXOAFFINSA-N"]
[7061,258.98441,"C9H10BrNO3","3-Bromotyrosine",null,9.543051675593498,null,null,"HMDB",null,null,"C17079",null,"HMDB05874",null,"54788-30-6",null,null,"HGWOSUKIFQMEIF-UHFFFAOYSA-N"]
[7066,259.04571,"C6H14NO8P","alpha-D-Glucosamine 1-phosphate",null,23.87030336672312,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Aminosugars metabolism","tbr00520+C06156","C06156",null,"HMDB01109","GLUCOSAMINE-1P",null,4163,3389,"YMJBYRVFGYXULK-QZABAPFNSA-N"]
[7088,259.15321,"C11H21N3O4","Ile-Gln",null,{"v":13.710187980915203,"d":"13.71"},null,"Peptide(di-)","Peptides","Hydrophobic peptide"]
[7111,260.02972,"C6H13O9P","D-Glucose 1-phosphate",null,19.58641431296031,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Glycolysis / Gluconeogenesis__Pentose and glucuronate interconversions__Galactose metabolism__Starch and sucrose metabolism__Nucleotide sugars metabolism__Streptomycin biosynthesis__Polyketide sugar unit biosynthesis","tbr00010+C00103","C00103",null,"HMDB01586","GLC-1-P","59-56-3",4169,6331,"HXXFSFRBOHSIMQ-VFUOTHLCSA-N"]
[7133,260.02972,"C6H13O9P","alpha-D-Hexose 1-phosphate",null,19.58641431296031,null,null,"KEGG",null,null,"C01171",{"$nulls":4},10255,null,"HXXFSFRBOHSIMQ-SQHQMROCSA-N"]
[7156,260.04669,"C9H12N2O5S","2-thiouridine",null,9.294983522785367,null,null,"Metacyc",{"$nulls":5},"2-THIOURIDINE",{"$nulls":3},"GJTBSTBJLVYKAU-XVFCMESISA-N"]
[7172,260.13135,"C18H16N2","N,N'-Diphenyl-p-phenylenediamine",null,4.847078468264837,null,null,"KEGG",null,null,"C14501",{"$nulls":3},"74-31-7",null,null,"UTGQNNCQYDRXCH-UHFFFAOYSA-N"]
[7181,260.15248,"C15H20N2O2","Baptifoline",null,21.264298680531432,null,null,"KEGG",null,null,"C10755",{"$nulls":3},"732-50-3",null,null,"AOOCSKCGZYCEJX-CXHDDBMJSA-N"]
[7206,261.12124,"C11H19NO6","Heterodendrin",{"$nulls":4},"KEGG",null,null,"C08332",{"$nulls":3},"66465-22-3",null,null,"CQWWASNOGSDPRL-MPVQUNCYSA-N"]
[7237,262.07423,"C16H10N2O2","indigo",null,5.912593040204687,null,null,"Metacyc","indigo biosynthesis",{"$nulls":4},"CPD-10525",{"$nulls":3},"COHYTHOBJLSHDF-BUHFOSPRSA-N"]
[7251,262.12051,"C15H18O4","Stramonin B",null,6.102669722320554,null,null,"KEGG",null,null,"C09552",{"$nulls":3},"65179-88-6",null,null,"AYSAVJUPCHRCGO-ODHINMQUSA-N"]
[7263,262.19328,"C17H26O2","[FA (17:2)] 5,8-heptadecadiynoic acid",null,4.344311730654618,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030476",{"$nulls":5},"SQOSYCBELINRLS-UHFFFAOYSA-N"]
[7296,264.04226,"C16H8O4","Frutinone A",null,6.119801080150758,null,null,"KEGG",null,null,"C09008",{"$nulls":3},"38210-27-4",null,null,"RFWULRHBGYKEEZ-UHFFFAOYSA-N"]
[7308,264.11101,"C13H16N2O4","alpha-N-Phenylacetyl-L-glutamine",null,6.592687102018996,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Phenylalanine metabolism","tbr00360+C04148","C04148",null,"HMDB06344","CPD-1097",null,10317,null,"JFLIEFSWGNOPJJ-JTQLQIEISA-N"]
[7325,264.13616,"C15H20O4","Hymenolin",null,6.186691346067207,null,null,"KEGG",null,null,"C09481",{"$nulls":3},"20555-05-9",null,null,"OYBKYXUMZIXQDT-JWXRIFBJSA-N"]
[7346,264.18378,"C15H24N2O2","Tetracaine",null,9.225390517502094,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07526",{"$nulls":3},"94-24-6",9468,2807,"GKCBAIGFKIBETG-UHFFFAOYSA-N"]
[7373,265.95928,"C3H8O10P2","2,3-Bisphospho-D-glycerate",null,23.809553074775717,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Glycolysis / Gluconeogenesis","tbr00010+C01159","C01159",null,"HMDB01294","23-DIPHOSPHOGLYCERATE","138-81-8",872,153,"XOHUEYCVLUUEJJ-UWTATZPHSA-N"]
[7391,266.11274,"C10H14N6O3","3'-amino-3'-deoxyadenosine",null,52.361878912670576,null,null,"Metacyc",{"$nulls":5},"CPD-10101",{"$nulls":3},"ILDPUOKUEKVHIL-HOGMLXFGSA-O"]
[7399,266.13068,"C18H18O2","(S)-Indenestrol A",null,4.98156654600781,null,null,"KEGG",null,null,"C14545",{"$nulls":3},"115217-04-4",null,null,"BBOUFHMHCBZYJJ-NSHDSACASA-N"]
[7420,266.18819,"C16H26O3","[FA hydroxy(16:3)] 8R-hydroxy-4Z,6E,10Z-hexadecatrienoic acid",null,4.664896299525446,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050143",{"$nulls":5},"KBOVKDIBOBQLRS-QCNAHCIUSA-N"]
[7444,267.09676,"C10H13N5O4","Deoxyguanosine",null,9.757384257835795,"TBR","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Purine metabolism","tbr00230+C00330","C00330",null,"HMDB00085","DEOXYGUANOSINE","961-07-9",4412,3395,"YKBGVTZYEHREMT-KVQBGUIXSA-N"]
[7465,268.02825,"C11H10Cl2N4","metoprine",null,8.548628214174938,null,null,"KEGG_Metacyc",null,null,"D00309",null,null,"CPD-10891",{"$nulls":3},"VQJHOPSWBGJHQS-UHFFFAOYSA-N"]
[7490,268.08882,"C20H12O","9-Hydroxybenzo[a]pyrene",null,5.0115853373304775,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Metabolism of xenobiotics by cytochrome P450","tbr00980+C14556","C14556",{"$nulls":3},"17573-21-6",null,null,"OBBBXCAFTKLFGZ-UHFFFAOYSA-N"]
[7509,{"v":268.1252,"d":"268.12520"},"C21H16","3-Methylcholanthrene",null,4.754337775988193,null,null,"KEGG",null,null,"C14470",{"$nulls":3},"56-49-5",34342,null,"PPQNQXQZIWHJRB-UHFFFAOYSA-N"]
[7515,268.14633,"C18H20O2","17alpha-Dihydroequilenin",null,5.420888139281914,null,null,"KEGG",null,null,"C14498",{"$nulls":3},"6639-99-2",null,null,"RYWZPRVUQHMJFF-KSZLIROESA-N"]
[7535,268.24023,"C17H32O2","[FA (17:1)] 10E-heptadecenoic acid",null,4.283314037134674,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030282",{"$nulls":5},"GDTXICBNEOEPAZ-BQYQJAHWSA-N"]
[7560,269.11826,"C14H20NO2Cl","Alachlor",null,4.988980439629184,null,null,"KEGG",null,null,"C10928",{"$nulls":3},"15972-60-8",2533,null,"XCSGPAVHZFQHGE-UHFFFAOYSA-N"]
[7574,270.02452,"C9H10N4O2S2","Sulfamethizole",null,7.292779413795329,null,"Xenobiotics Drugs etc","KEGG",null,null,"C08050",{"$nulls":3},"144-82-1",9331,null,"VACCAVUAMIDAGB-UHFFFAOYSA-N"]
[7605,270.08921,"C16H14O4","[Fv] Strobopinin",null,5.365077109575607,null,"Lipids: Polyketides","KEGG_Lipidmaps","Flavonoids",null,"C09939","LMPK12140187",null,null,"491-66-7",null,null,"INBPQAJYHSJVRY-ZDUSSCGKSA-N"]
[7610,270.08921,"C16H14O4","[Fv] Isoliquiritigenin 4'-methyl ether",null,5.086361245628693,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120099",{"$nulls":5},"MOESXQFGHNEYAH-RUDMXATFSA-N"]
[7645,270.19837,"C19H26O","17-Methyl-18-norandrosta-4,13(17)-dien-3-one",null,5.257711743498232,null,null,"KEGG",null,null,"C15085",{"$nulls":6},"VBXVNLLGCLHXDG-XWSJACJDSA-N"]
[7655,270.21949,"C16H30O3","[FA oxo(16:0)] 5-oxo-hexadecanoic acid",null,4.399317058469644,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060053",{"$nulls":5},"YPCLNPGINNEYIB-UHFFFAOYSA-N"]
[7684,270.25588,"C17H34O2","[FA methyl(16:0)] 4R-methyl-hexadecanoic acid",null,4.268357618644028,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020265",{"$nulls":5},"FWZFPYVAIYYOGZ-MRXNPFEDSA-N"]
[7700,271.12084,"C16H17NO3","Crinine",null,15.139085735642112,null,null,"KEGG",null,null,"C12162",{"$nulls":6},"RPAORVSEYNOMBR-IUIKQTSFSA-N"]
[7710,271.25113,"C16H33NO2","[FA amino(16:0)] 2-amino-hexadecanoic acid",null,5.009491463779115,null,"Lipids: Fatty Acyls","Lipidmaps","Amino Fatty Acids",null,null,"LMFA01100018",{"$nulls":3},449620,null,"XELWBYCKQCNAGY-UHFFFAOYSA-N"]
[7729,272.06847,"C15H12O5","p-Coumaroyltriacetic acid lactone",null,5.466785606509733,null,null,"KEGG_Metacyc","resveratrol biosynthesis",null,"C12087",null,null,"CPD-6955",{"$nulls":3},"ZUILKEWVWUKSAO-ZZXKWVIFSA-N"]
[7750,272.08308,"C11H16N2O4S","5-S-cysteinyl dopamine",null,27.795490873574877,null,null,"Metacyc",{"$nulls":5},"CPD-12418"]
[7775,272.14125,"C17H20O3","(-)-Methallenestrilphenol",null,4.878166784541638,null,null,"KEGG",null,null,"C15153",{"$nulls":6},"OKLBSPJQRWHBMY-HNNXBMFYSA-N"]
[7795,272.19876,"C15H28O4","[FA methyl(14:0/2:0)] 5-methyl-tetradecanedioic acid",null,4.522690721731288,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01170020",{"$nulls":5},"TVZISBAEBOPHEZ-UHFFFAOYSA-N"]
[7820,{"v":272.2504,"d":"272.25040"},"C20H32","Taxa-4(5),11(12)-diene",null,4.818099965173186,"TBR","Biosynthesis of Secondary Metabolites","KEGG_Metacyc_Lipidmaps","Diterpenoid biosynthesis","tbr00904+C11894","C11894","LMPR0104390002",null,"TAXA-411-DIENE","163594-75-0",29686,41256,"FRJSECSOXKQMOD-HQRMLTQVSA-N"]
[7844,{"v":272.2504,"d":"272.25040"},"C20H32","ent-isokaurene",null,4.854282119847195,null,null,"Metacyc",{"$nulls":5},"CPD-11534",null,50783]
[7846,{"v":272.2504,"d":"272.25040"},"C20H32","stemar-13-ene",null,4.854282119847195,null,null,"Metacyc","diterpene phytoalexins precursors biosynthesis",{"$nulls":4},"CPD-4752",null,50069,null,"MCRAOCBPZAIHJQ-QBYKVAOYSA-N"]
[7869,273.13649,"C16H19NO3","(-)-8-Demethylmaritidine",null,14.748465049848674,null,null,"KEGG",null,null,"C12180",{"$nulls":6},"TZTBAJFJEZRQCV-RLCCDNCMSA-N"]
[7885,274.00899,"C6H11O10P","D-Glucuronate 1-phosphate",null,18.903010777852533,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Pentose and glucuronate interconversions__Ascorbate and aldarate metabolism","tbr00040+C05385","C05385",null,"HMDB03976","CPD-510",null,4179,null,"AIQDYKMWENWVQJ-QIUUJYRFSA-N"]
[7914,274.12368,"C16H19N2Cl","Chlorpheniramine",null,9.612337600534849,null,"Xenobiotics Drugs etc","KEGG_HMDB",null,null,"C06905",null,"HMDB01944",null,"132-22-9",3644,1734,"SOYKEARSMXGVTM-UHFFFAOYSA-N"]
[7939,274.19328,"C18H26O2","Cinmethylin",null,4.9435727039811095,null,null,"KEGG",null,null,"C10903",{"$nulls":3},"87818-31-3",null,null,"QMTNOLKHSWIQBE-UHFFFAOYSA-N"]
[7956,274.22967,"C19H30O","5alpha-Androstan-2-en-17beta-ol",null,5.235765941987644,null,null,"KEGG",null,null,"C15298",{"$nulls":6},"FEOWWOCANLUVIT-KYQPOWKGSA-N"]
[7964,275.05824,"C17H9NO3","Liriodenine",null,6.086840908522995,null,null,"KEGG",null,null,"C09567",{"$nulls":3},"475-75-2",null,null,"MUMCCPUVOAUBAN-UHFFFAOYSA-N"]
[7995,{"v":275.1674,"d":"275.16740"},"C20H21N","Cyclobenzaprine",null,7.529417839362528,null,"Xenobiotics Drugs etc","KEGG",null,null,"C06931",{"$nulls":3},"303-53-7",3996,null,"JURKNVYFZMSNLP-UHFFFAOYSA-N"]
[8009,276.03017,"C13H9N2O3Cl","GW 9662",null,5.624961253421133,null,null,"KEGG",null,null,"C15627",{"$nulls":3},"22978-25-2",null,null,"DNTSIBUQMRRYIU-UHFFFAOYSA-N"]
[8021,276.09978,"C15H16O5","Vernomenin",null,6.731070738077783,null,null,"KEGG",null,null,"C09584",{"$nulls":3},"20107-26-0",null,null,"OLUMHNYQQSDTDB-MVIRXUPPSA-N"]
[8054,276.20893,"C18H28O2","[FA (18:2)] 4,8-octadecadiynoic acid",null,4.286278937758161,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030520",{"$nulls":5},"YZDIRPUOQIVUSQ-UHFFFAOYSA-N"]
[8079,276.20893,"C18H28O2","[FA (18:2)] 11,14-octadecadiynoic acid",null,4.285470891397582,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030545",{"$nulls":5},"QNHHXLZCDIPCSL-UHFFFAOYSA-N"]
[8086,276.20893,"C18H28O2","[FA (18:2)] 14,17-octadecadiynoic acid",null,4.324169368293163,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030552",{"$nulls":5},"UNRCHVBFSOJCHC-UHFFFAOYSA-N"]
[8104,{"v":277.0382,"d":"277.03820"},"C9H7N7O2S","Azathioprine",null,9.625503634123584,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - other enzymes","tbr00983+C06837","C06837",{"$nulls":3},"446-86-6",null,721,"LMEKQMALGUDUQG-UHFFFAOYSA-N"]
[8131,278.06378,"C10H14O9","hexane-6-ol-1,3,4,6-tetracarboxylate",null,7.205607593340542,null,null,"Metacyc","methanofuran biosynthesis",{"$nulls":4},"CPD-7641",{"$nulls":3},"DFXLVZGBDKPTEZ-UHFFFAOYSA-J"]
[8153,278.12666,"C14H18N2O4","L-phenylalanyl-L-hydroxyproline",null,14.355462230697238,null,null,"HMDB",{"$nulls":4},"HMDB11176",{"$nulls":4},"WJSNJMXOBDSZDL-UHFFFAOYSA-N"]
[8176,278.22458,"C18H30O2","Punicic acid",null,4.325884362722904,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","punicic acid biosynthesis",null,"C08364","LMFA01030145",null,"CPD-8229","544-72-9",8638,null,"CUXYLFPMQMFGPL-BGDVVUGTSA-N"]
[8178,278.22458,"C18H30O2","[FA (18:3)] 9Z,12Z,15E-octadecatrienoic acid",null,4.325884362722904,null,"Lipids: Fatty Acyls","Metacyc_Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030353",null,"CPD-10245",{"$nulls":3},"DTOSIQBPPRVQHS-NSAMXNATSA-M"]
[8199,278.22458,"C18H30O2","[FA (18:3)] 9E,11Z,13Z-octadecatrienoic acid",null,4.325855269274336,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030347",{"$nulls":5},"CUXYLFPMQMFGPL-YXABPGESSA-N"]
[8222,279.17538,"C17H26NCl","Sibutramine",null,6.645176222840244,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07247",{"$nulls":3},"106650-56-0",null,null,"UNAANXDKBXWMLN-UHFFFAOYSA-N"]
[8248,280.13107,"C15H20O5","[PR] Flakinin A",null,6.9459412564017065,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0103540002",{"$nulls":5},"ARTRGGOHXKOVOA-MPGIMBTLSA-N"]
[8267,280.24023,"C18H32O2","[FA (10:2)] 5Z,12E-otadecadienoic acid",null,4.277689397836769,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030111",{"$nulls":5},"BTAPSSPXWIGXBH-PGWWRHNCSA-N"]
[8293,280.24023,"C18H32O2","[FA (18:2)] 2Z,6Z-octadecadienoic acid",null,4.251407597200307,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030309",{"$nulls":5},"VXVWCUMIPQWFRF-NQJJCMTOSA-N"]
[8306,280.24023,"C18H32O2","[FA (18:2)] 5Z,11Z-octadecadienoic acid",null,4.277689397836769,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030322",{"$nulls":5},"GMEOMWBQHUIYIE-WRKWTSPFSA-N"]
[8318,280.24023,"C18H32O2","[FA (18:2)] 7Z,10Z-octadecadienoic acid",null,4.277109878182043,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030334",{"$nulls":5},"UNQVCNJXEMDZNO-MURFETPASA-N"]
[8343,281.03742,"C14H13NOCl2","2-Amino-1,2-bis(p-chlorophenyl)ethanol",null,8.312679527103047,null,null,"KEGG",null,null,"C15427",{"$nulls":6},"ILMMSBJXXQIEEM-UHFFFAOYSA-N"]
[8358,281.11241,"C11H15N5O4","N(6)-methylformycin A",null,11.860640978951748,null,null,"Metacyc",{"$nulls":5},"CPD0-1653"]
[8388,{"v":282.1157,"d":"282.11570"},"C20H14N2","2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile",null,5.19802322584654,null,null,"KEGG",null,null,"C15084",{"$nulls":3},"39077-64-0",null,null,"BPTNSIACWODWNA-ZZEZOPTASA-N"]
[8397,282.14672,"C15H22O5","CPD-7561",null,5.657291397279807,null,null,"Metacyc",{"$nulls":5},"CPD-7561"]
[8413,282.19837,"C20H26O","[PR] 11Z-6s-trans-fixed bicyclic retinal",null,4.956420298807663,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR01090042",{"$nulls":5},"JZVQPHGYTPIYGJ-XMTSQJESSA-N"]
[8442,282.25588,"C18H34O2","[FA (18:1)] 15Z-octadecenoic acid",null,4.235711422969183,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030291",{"$nulls":5},"KSIKGJKZYDOVFA-ARJAWSKDSA-N"]
[8458,283.09167,"C10H13N5O5","adenosine-N1-oxide",null,25.808212852149698,null,null,"Metacyc",{"$nulls":5},"CPD0-2086"]
[8483,284.03209,"C15H8O6","Riccionidin A",null,6.90130903796775,null,null,"KEGG",null,null,"C08728",{"$nulls":3},"155518-34-6",null,null,"MTJMCDKXNOATIZ-UHFFFAOYSA-O"]
[8507,{"v":284.0896,"d":"284.08960"},"C13H16O7","p-Cresolglucuronide",null,7.215860790690388,null,null,"HMDB",{"$nulls":4},"HMDB11686",{"$nulls":4},"JPAUCQAJHLSMQW-XPORZQOISA-N"]
[8528,284.14125,"C18H20O3","16-Ketoestrone",null,5.262776898916709,null,null,"KEGG_HMDB",null,null,"C14441",null,"HMDB00372",null,"1228-73-5",null,5361,"ANPHVANSJXDRTP-BSXFFOKHSA-N"]
[8533,284.15248,"C17H20N2O2","Tropisetron",null,14.629846127969637,null,"Xenobiotics Drugs etc","KEGG",null,null,"C13666",{"$nulls":3},"89565-68-4",null,null,"ZNRGQMMCGHDTEI-ITGUQSILSA-N"]
[8557,284.21402,"C20H28O","dehydroabietadienal",null,4.744963764842139,null,null,"Metacyc","superpathway of diterpene resin acids biosynthesis __ dehydroabietic acid biosynthesis",{"$nulls":4},"CPD-8724",{"$nulls":3},"YCLCHPWRGSDZKL-NRRUETGQSA-N"]
[8578,284.99595,"C12H9NO3Cl2","Vinclozolin",null,5.2287164471239596,null,null,"KEGG",null,null,"C10981",{"$nulls":3},"50471-44-8",null,null,"FSCWZHGZWWDELK-UHFFFAOYSA-N"]
[8602,285.16886,"C13H23N3O4","Ile-Gly-Pro",null,{"v":15.062122203270805,"d":"15.06"},null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[8623,286.04774,"C15H10O6","Maritimetin",null,6.174305569807023,null,null,"KEGG",null,null,"C08720",{"$nulls":3},"576-02-3",null,null,"PNIFOHGQPKXLJE-SDQBBNPISA-N"]
[8643,286.08412,"C16H14O5","[FA (14:1/14:1/3:0)] 8,9,10,11-diepoxy-14-acetoxy-12E-tetradecen-2,4,6-triyn-1-ol",null,5.663175980731975,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty alcohols",null,null,"LMFA05000014",{"$nulls":3},546247,null,"CVFDUGAXSFOYQC-VQHVLOKHSA-N"]
[8652,286.08412,"C16H14O5","[Fv] Neosakuranetin",null,4.9979321532341245,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120309",{"$nulls":5},"JGPQAWUEYNNXOH-QPJJXVBHSA-N"]
[8669,286.08412,"C16H14O5","Oxypeucedanin",null,5.6915538154567935,null,null,"KEGG",null,null,"C09282",{"$nulls":3},"26091-73-6",null,null,"QTAGQHZOLRFCBU-ZDUSSCGKSA-N"]
[8697,286.15689,"C18H22O3","Estrololactone",null,5.4579271955753335,null,null,"KEGG",null,null,"C14496",{"$nulls":3},"604-82-0",null,null,"FWJIMKYKNBCAJA-CBZIJGRNSA-N"]
[8714,286.22967,"C20H30O","[PR] 13-cis-retinol",null,4.78888744933474,null,"Lipids: Prenols","Metacyc_Lipidmaps_HMDB","Isoprenoids",null,null,"LMPR01090011","HMDB06221","RETINOL","11103-57-4",17336,null,"FPIPGXGPPPQFEQ-HWCYFHEPSA-N"]
[8742,{"v":287.1005,"d":"287.10050"},"C12H17NO7","Volkenin",null,10.80818134347437,null,null,"KEGG",null,null,"C08344",{"$nulls":3},"66575-40-4",null,null,"JRCWYCAEAZEYNW-WTMYBKBASA-N"]
[8747,287.11576,"C16H17NO4","(R,S)-Norlaudanosoline",null,10.585902644912945,null,null,"KEGG_HMDB",null,null,"C06350",null,"HMDB12486",null,null,362,null,"ABXZOXDTHTTZJW-UHFFFAOYSA-N"]
[8779,287.86007,"C6H6Cl6","gamma-Hexachlorocyclohexane",null,5.185053805415258,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","gamma-Hexachlorocyclohexane degradation","tbr00361+C07075","C07075",null,null,"GAMMA-HCH",null,10567,null,"JLYXXMFPNIAWKQ-GNIYUCBRSA-N"]
[8792,288.06339,"C15H12O6","(+-)-Dalbergioidin",null,5.935545470582024,null,null,"KEGG_Metacyc","superpathway of isoflavonoids (via naringenin) __ kievitone biosynthesis",null,"C10415",null,null,"CPD-6646","30368-42-4",null,null,"WNHXBLZBOWXNQO-UHFFFAOYSA-N"]
[8818,288.09977,"C16H16O5","Alkannin",null,5.437043018215705,null,null,"KEGG_Metacyc","shikonin biosynthesis",null,"C10292",null,null,"CPD-9322","517-88-4",null,null,"NEZONWMXZKDMKF-JTQLQIEISA-N"]
[8837,288.14739,"C16H20N2O3","indole-3-acetyl-isoleucine",null,5.360891752968124,null,null,"Metacyc",{"$nulls":5},"CPD-11227"]
[8844,288.17254,"C18H24O3","[ST (3:0)] estra-1,3,5(10)-triene-2,4,17beta-triol",null,5.5519529578939375,null,"Lipids: Sterol lipids","KEGG_Lipidmaps_HMDB","Steroids",null,"C14209","LMST02010028","HMDB05896",null,"5976-61-4",null,null,"QOZFCKXEVSGWGS-ZHIYBZGJSA-N"]
[8862,288.20893,"C19H28O2","17beta-Hydroxy-5alpha-androst-1-en-3-one",null,5.538992773837119,null,null,"KEGG",null,null,"C15377",{"$nulls":4},59714,null,"OKJCFMUGMSVJBG-ABEVXSGRSA-N"]
[8887,288.24532,"C20H32O","17-Methyl-5-alpha-androst-2-en-17-beta-ol",null,5.142962598961676,null,null,"KEGG",null,null,"C15101",{"$nulls":3},"3275-64-7",null,null,"FRVHJVATKMIOPQ-PAPWGAKMSA-N"]
[8909,289.13141,"C16H19NO4","Pteleatine",null,14.410091625748988,null,null,"KEGG",null,null,"C10734",{"$nulls":3},"34443-73-7",null,null,"LLOFHMBKWRXUBL-GFCCVEGCSA-O"]
[8932,289.24056,"C19H31NO","17a-Aza-D-homoandrost-5-en-3beta-ol",null,10.746575878818653,null,null,"KEGG",null,null,"C14958",{"$nulls":6},"GWLZIXUQGCRFNW-QSMSVPEVSA-N"]
[8954,290.07904,"C15H14O6","[Fv] Nubigenol",null,5.366094620591493,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120579",{"$nulls":5},"NPOVZMYHKXTUAS-UHFFFAOYSA-N"]
[8961,290.07904,"C15H14O6","Fisetinidol-4beta-ol",null,6.726119410774835,null,"Biosynthesis of Secondary Metabolites","KEGG","Flavonoid biosynthesis","tbr00941+C09736","C09736",{"$nulls":3},"967-30-6",null,null,"OFZBQQUVMQGHDJ-SOUVJXGZSA-N"]
[8980,290.12263,"C10H18N4O6","Thr-Gly-Gly-Gly",null,32.8340274677422,null,"Peptide(tetra-)","Peptides","Polar peptide"]
[9006,290.22458,"C19H30O2","[ST (2:0)] androst-5-ene-3beta,16alpha-diol",null,5.913295656981097,null,"Lipids: Sterol lipids","KEGG_Lipidmaps","Steroids",null,"C14631","LMST02020006",null,null,"3642-89-5",null,null,"CVCDJRPXEWJAAY-UVSUZTNJSA-N"]
[9027,291.03303,"C10H14NO5PS","Parathion",null,5.345642580205085,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","gamma-Hexachlorocyclohexane degradation","tbr00361+C06604","C06604",null,"HMDB01355","PARATHION","56-38-2",7927,null,"LCCNCVORNKJIRZ-UHFFFAOYSA-N"]
[9045,291.13267,"C13H25NO2S2","S-(2-Methylbutanoyl)-dihydrolipoamide",null,4.873406368064445,null,"Amino Acid Metabolism","KEGG_Metacyc_HMDB","Valine-LeucineandIsoleucineDegradation",null,"C05118",null,"HMDB06869","CPD-941",null,8929,null,"UFNCWFSSEGPJNL-UHFFFAOYSA-N"]
[9076,292.09469,"C15H16O6","Dihydromikanolide",null,7.258891175978912,null,null,"KEGG",null,null,"C09397",{"$nulls":3},"23758-04-5",null,null,"UOQXZMNXWXQCJU-XMOWUHPBSA-N"]
[9090,292.15756,"C19H20N2O","cinchoninone",null,9.337463324188562,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","cinchona alkaloids biosynthesis",null,"C16726",null,null,"CPD-9826",{"$nulls":3},"AEFOLTVWSRMXMW-IXRXBBNISA-N"]
[9103,292.20384,"C18H28O3","9,10-EOT",null,4.489991049365557,"TBR","Lipids: Fatty Acyls","KEGG_Metacyc","alpha-Linolenic acid metabolism","tbr00592+C16324","C16324",null,null,"CPD-8682",{"$nulls":3},"AAJODOMQIUQTFG-XAICKWAHSA-N"]
[9135,293.08341,"C13H15N3O3S","S-(indolylmethylthiohydroximoyl)-L-cysteine",null,9.014005180564565,null,null,"KEGG_Metacyc","glucosinolate biosynthesis from tryptophan",null,"C16518",null,null,"CPD-7547",{"$nulls":3},"GREVXYZKHGJYAU-HPCMQXCGSA-N"]
[9146,293.12949,"C15H20ClN3O","paclobutrazol",null,5.152679882678032,null,null,"Metacyc",{"$nulls":5},"CPD-6970",{"$nulls":3},"RMOGWMIKYWRTKW-UONOGXRCSA-N"]
[9171,294.08921,"C18H14O4","Dehydrocycloguanandin",null,5.239523528465212,null,null,"KEGG",null,null,"C10055",{"$nulls":3},"17623-63-1",null,null,"WTSFSOWKXDTLJX-UHFFFAOYSA-N"]
[9181,{"v":294.1256,"d":"294.12560"},"C19H18O3","(2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)ketone",null,4.7453220507307865,null,null,"KEGG",null,null,"C15049",{"$nulls":3},"52490-15-0",null,null,"ZHGKQUXXASLVQQ-UHFFFAOYSA-N"]
[9196,294.21949,"C18H30O3","[FA oxo(5:1/5:0/8:0)] (1S,2S)-3-oxo-2-(2'Z-pentenyl)-cyclopentaneoctanoic acid",null,4.4818575708539505,"TBR","Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Octadecanoids","tbr00592+C04780","C04780","LMFA02010007",null,"CPD-730",null,2326,null,"BZXZFDKIRZBJEP-JMTMCXQRSA-N"]
[9219,294.21949,"C18H30O3","[FA (18:2)] 6(7)-epoxy-9Z,12Z-octadecadienoic acid",null,4.419195012696264,null,"Lipids: Fatty Acyls","Lipidmaps","Octadecanoids",null,null,"LMFA02000042",{"$nulls":5},"OZPPQSOXVISEGQ-HZJYTTRNSA-N"]
[9241,294.94883,"C7H6N3O4ClS2","Chlorothiazide",null,8.447157719624347,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07461",{"$nulls":3},"58-94-6",3640,1732,"JBMKAUGHUNFTOL-UHFFFAOYSA-N"]
[9265,295.17836,"C16H25NO4","Serratanidine",null,21.94160059568742,null,null,"KEGG",null,null,"C09899",{"$nulls":3},"19637-58-2",null,null,"YCOAYVRPLHVBDP-YSHXYTTRSA-N"]
[9286,{"v":296.1233,"d":"296.12330"},"C11H16N6O4","2-Methylaminoadenosine",null,17.226083920255924,null,null,"KEGG",null,null,"C03218",{"$nulls":3},"13364-95-9",null,null,"UZWXAPMSNDKDNK-KQYNXXCUSA-N"]
[9311,296.23514,"C18H32O3","[FA (18:1)] 9R,10S-epoxy-12Z-octadecenoic acid",null,4.356877920292832,"TBR","Lipids: Fatty Acyls","KEGG_Lipidmaps_HMDB","Fatty Acids and Conjugates","tbr00591+C14825","C14825","LMFA01070018","HMDB04701",{"$nulls":4},"FBUKMFOXMZRGRB-SQGUUQMOSA-N"]
[9315,296.23514,"C18H32O3","(9Z,12Z)-(8S)-Hydroxyoctadeca-9,12-dienoic acid",null,4.389206681058573,null,"Lipids: Fatty Acyls","KEGG_Lipidmaps","Fatty Acids and Conjugates",null,"C08318","LMFA01050348",null,null,"138231-04-6",null,35695,"UKRXAPMQXXXXTD-QMEIEYGNSA-N"]
[9336,296.23514,"C18H32O3","[FA (18:1)] (+/-)-9(10)-epoxy-12Z-octadecenoic acid",null,4.3569700098448,null,"Lipids: Fatty Acyls","Lipidmaps","Octadecanoids",null,null,"LMFA02000037",{"$nulls":5},"FBUKMFOXMZRGRB-YFHOEESVSA-N"]
[9356,296.30792,"C20H40O","[PR tetramethyl(4:0/16:1)] 3R,7R,11R,15-tetramethyl-2E-hexadecen-1-ol",null,4.249572003619618,null,"Lipids: Prenols","KEGG_Metacyc_Lipidmaps_HMDB","Isoprenoids",null,"C01389","LMPR0104010002","HMDB02019","PHYTOL","7541-49-3",8193,391,"BOTWFXYSPFMFNR-PYDDKJGSSA-N"]
[9381,297.14773,"C17H19N3O2","GA",null,11.668638926245155,null,null,"KEGG",null,null,"C11484",{"$nulls":6},"NVVRHNPFZRQLSF-UHFFFAOYSA-N"]
[9401,{"v":298.0541,"d":"298.05410"},"C12H15N2O3PS","Quinalphos",null,5.069897921182918,null,null,"KEGG",null,null,"C11030",{"$nulls":3},"13593-03-8",8712,null,"JYQUHIFYBATCCY-UHFFFAOYSA-N"]
[9410,298.08412,"C17H14O5","Apigenin 7,4'-dimethyl ether",null,5.417353949530613,null,null,"KEGG",null,null,"C10019",{"$nulls":3},"5128-44-9",null,null,"LZERJKGWTQYMBB-UHFFFAOYSA-N"]
[9446,298.21441,"C17H30O4","[FA (17:1/2:0)] 8E-Heptadecenedioic acid",null,4.382008240722213,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01170053",{"$nulls":5},"VDTSYDDUGXHLDV-OWOJBTEDSA-N"]
[9455,298.25079,"C18H34O3","[FA hydroxy(18:1)] 12-hydroxy-10E-octadecenoic acid",null,4.331260444574916,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050199",{"$nulls":5},"KQSRBPJISPYLOS-NTCAYCPXSA-N"]
[9480,298.25079,"C18H34O3","[FA methyl,oxo(17:0)] 2-methyl-4-oxo-heptadecanoic acid",null,4.28591077115573,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060110",{"$nulls":5},"FYKXUGIGKHKTDH-UHFFFAOYSA-N"]
[9492,298.25079,"C18H34O3","9,10-epoxystearate",null,4.303570804016674,null,null,"Metacyc","cutin biosynthesis",{"$nulls":4},"CPD-10514",{"$nulls":3},"IMYZYCNQZDBZBQ-UHFFFAOYSA-M"]
[9525,299.10923,"C16H17N3OS","E3040",null,8.545844729815661,null,null,"KEGG",null,null,"C11593",{"$nulls":6},"IONAQTGMWFXHIX-UHFFFAOYSA-N"]
[9537,299.15214,"C18H21NO3","Hydrocodone",null,12.198991283643933,null,"Xenobiotics Drugs etc","KEGG",null,null,"C08024",{"$nulls":3},"125-29-1",5779,null,"LLPOLZWFYMWNKH-CMKMFDCUSA-N"]
[9550,299.28243,"C18H37NO2","[SP] 3-dehydrosphinganine",null,5.1597906550702834,"Trypanocyc_TBR","Lipids: Sphingolipids","KEGG_Metacyc_Lipidmaps_HMDB","Sphingoid bases","tbr00600+C02934","C02934","LMSP01020002","HMDB01480","DEHYDROSPHINGANINE","16105-69-4",1489,3428,"KBUNOSOGGAARKZ-KRWDZBQOSA-N"]
[9576,300.06339,"C16H12O6","3-Methoxyapigenin",null,5.7262935825168135,null,null,"KEGG",null,null,"C05902",{"$nulls":6},"VJJZJBUCDWKPLC-UHFFFAOYSA-N"]
[9595,300.09977,"C17H16O5","Farrerol",null,5.29885958375343,null,"Lipids: Polyketides","KEGG_Lipidmaps","Flavonoids",null,"C09734","LMPK12140302",null,null,"24211-30-1",null,null,"DYHOLQACRGJEHX-ZDUSSCGKSA-N"]
[9620,300.09977,"C17H16O5","[Fv hydroxy,methoxy,methyl(9:1)] 2,5-Dihydroxy-7-methoxy-8-methylflavanone",null,5.293863884275366,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140691",{"$nulls":5},"GTJNJTZVMPKMRD-UHFFFAOYSA-N"]
[9641,300.17254,"C19H24O3","Testolactone",null,5.604363109041193,null,"Xenobiotics Drugs etc","KEGG",null,null,"C02197",{"$nulls":3},"968-93-4",9460,null,"BPEWUONYVDABNZ-DZBHQSCQSA-N"]
[9645,300.17254,"C19H24O3","9beta,11beta-Epoxyandrost-4-ene-3,17-dione",null,5.739975718763326,null,null,"KEGG",null,null,"C15200",{"$nulls":6},"RDZRMCWJXAYYAO-SMVSCOHQSA-N"]
[9667,300.20893,"C20H28O2","19-Norprogesterone",null,5.272041287390477,null,null,"KEGG",null,null,"C14489",{"$nulls":3},"472-54-8",null,null,"NVUUMOOKVFONOM-GPBSYSOESA-N"]
[9690,300.26025,"C18H28D4O3","[FA hydroxy(18:2)] 13S-hydroxy-9Z,11E-octadecadienoic acid-(d4)",null,4.389335356585702,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050359",{"$nulls":5},"HNICUWMFWZBIFP-QEYKCUBVSA-N"]
[9712,300.26645,"C18H36O3","[FA hydroxy,methyl(17:0)] 3-hydroxy-16-methyl-heptadecanoic acid",null,4.313508658123423,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050274",{"$nulls":5},"GWLJUAYGDYEJLV-UHFFFAOYSA-N"]
[9739,{"v":301.0675,"d":"301.06750"},"C7H17N3O8P","1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate",null,45.48185892442307,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Streptomycin biosynthesis","tbr00521+C01294","C01294",null,null,"CPD-7167",null,626,null,"LQSANMIGNWXLNF-CDRYSYESSA-N"]
[9760,301.14264,"C16H19N3O3","Febrifugine",null,15.099001088596863,null,null,"KEGG",null,null,"C10677",{"$nulls":3},"24159-07-7",null,null,"FWVHWDSCPKXMDB-LSDHHAIUSA-N"]
[9777,301.29808,"C18H39NO2","[SP amino(18:0/2:0)] 2S-aminooctadecane-3S,5S-diol",null,5.571971417384129,null,"Lipids: Sphingolipids","Lipidmaps","Sphingoid bases",null,null,"LMSP01080058",{"$nulls":5},"CILLLUONWCSDCK-BZSNNMDCSA-N"]
[9785,302.04266,"C15H10O7","2'-Hydroxypseudobaptigenin",null,6.534084896183901,null,null,"KEGG_Metacyc",null,null,"C03662",null,null,"CPD-3629",{"$nulls":3},"LDAGXWNIKJJGNC-UHFFFAOYSA-N"]
[9803,302.07904,"C16H14O6","[Fv] 3,4,3',4'-Tetrahydroxy-2-methoxychalcone",null,5.549271439965636,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120436",{"$nulls":5},"BICPGUILWBQAEY-GORDUTHDSA-N"]
[9834,302.11542,"C17H18O5","[Fv hydroxy,dimethox] 2',3'-Dihydroxy-4',6'-dimethoxydihydrochalcone",null,5.019124259439387,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120557",{"$nulls":5},"RZFPYTZZSXAWPH-UHFFFAOYSA-N"]
[9848,302.15902,"C12H22N4O5","Val-Gln-Gly",null,19.341596811150787,null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[9879,302.22458,"C20H30O2","[FA (20:5)] 5Z,8Z,11Z,14Z,17Z-eicosapentaenoic acid",null,4.311610617090877,"TBR","Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Biosynthesis of unsaturated fatty acids","tbr01040+C06428","C06428","LMFA01030759","HMDB01999","5Z8Z11Z14Z17Z-EICOSAPENTAENOATE","10417-94-4",4764,6423,"JAZBEHYOTPTENJ-JLNKQSITSA-N"]
[9883,302.22458,"C20H30O2","[ST hydroxy,methy] 17beta-hydroxy-17-methylandrost-4-en-3-one",null,5.442297451123464,null,"Xenobiotics Drugs etc","KEGG_Lipidmaps","Steroids",null,"C07198","LMST02020029",null,null,"58-18-4",null,null,"GCKMFJBGXUYNAG-HLXURNFRSA-N"]
[9913,302.22458,"C20H30O2","17beta-Hydroxy-1,17-dimethylestr-5(10)-en-3-one",null,5.615814716056979,null,null,"KEGG",null,null,"C15070",{"$nulls":6},"LNILKVZKBQKVRH-HCHYHSJESA-N"]
[9929,303.08889,"C11H17N3O5S","5-methylaminomethyl-2-thiouridine",null,23.56276013651257,null,null,"Metacyc",{"$nulls":5},"5-METHYLAMINOMETHYL-2-THIOURIDINE",{"$nulls":3},"HXVKEKIORVUWDR-UHFFFAOYSA-O"]
[9939,303.14304,"C12H21N3O6","Nicotianamine",null,76.00010880166577,null,"Metabolism of Cofactors and Vitamins","KEGG_Metacyc","nicotianamine biosynthesis __ 2&#039;-deoxymugineic acid phytosiderophore biosynthesis __ Fe(II)-NA phloem transport",null,"C05324",null,null,"CPD-463","34441-14-0",7555,null,"KRGPXXHMOXVMMM-CIUDSAMLSA-N"]
[9974,{"v":304.0583,"d":"304.05830"},"C15H12O7","3',4',5'-pentahydroxyflavanone",null,6.0472541400010265,null,null,"Metacyc",{"$nulls":5},"CPD-7214",{"$nulls":3},"USQXPEWRYWRRJD-GFCCVEGCSA-M"]
[9978,304.09469,"C16H16O6","[Fv hydroxy,methoxy(4:0)] 4,2',4',beta-Tetrahydroxy-6'-methoxy-alpha,beta-dihydrochalcone",null,5.452608850728172,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120590",{"$nulls":5},"VLBNMSNZHGUERF-UHFFFAOYSA-N"]
[9999,304.13828,"C11H20N4O6","Nopaline",null,22.67862785755878,null,null,"KEGG",null,null,"C08508",{"$nulls":4},7620]
[10024,304.20384,"C19H28O3","3a-16b-Dihydroxyandrostenone",null,5.764160500749507,null,"Lipids: Sterol lipids","HMDB",{"$nulls":4},"HMDB00309",{"$nulls":3},5298,"CUPQSMZELNNSIR-AATVIRSZSA-N"]
[10043,304.24023,"C20H32O2","[FA methyl(19:4)] 18-methyl-5Z,8Z,11Z,14Z-nonadecatetraenoic acid",null,4.294469101220083,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020222",{"$nulls":5},"RYZDSXURMZIIOO-XBOCNYGYSA-N"]
[10069,304.24023,"C20H32O2","3beta-Methoxyandrost-5-en-16beta-ol",null,5.490590033544702,null,null,"KEGG",null,null,"C15367",{"$nulls":6},"OUMKTFKBXXEGOM-ZPNXQJJCSA-N"]
[10088,305.08994,"C15H15NO6","indol-3-ylmethyl-ascorbate",null,7.118385328216119,null,null,"Metacyc",{"$nulls":5},"CPDQT-426"]
[10114,305.91728,"C12H6OCl4","2,3,4,5-Tetrachloro-4'-biphenylol",null,4.690951715480864,null,null,"KEGG",null,null,"C14190",{"$nulls":3},"67651-34-7",null,null,"RESKVBRHSNTJNG-UHFFFAOYSA-N"]
[10133,306.09508,"C12H18O9","furaneol glucopyranoside",null,8.9438800006773,null,null,"Metacyc","furaneol biosynthesis",{"$nulls":4},"CPD-10216",{"$nulls":3},"VIVUUBYKBXDNAJ-QPLYKKBVSA-N"]
[10143,306.12559,"C20H18O3","[Fv] Lonchocarpin",null,4.794499111053296,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120012",{"$nulls":3},613182,null,"UEXPKLJRGIWQBF-CSKARUKUSA-N"]
[10164,306.18311,"C18H26O4","Compactin diol lactone",null,6.152581088406345,null,null,"KEGG",null,null,"C14183",{"$nulls":3},"58889-19-3",null,null,"WWSNTLOVYSRDEL-DZSDEGEFSA-N"]
[10179,306.21949,"C19H30O3","5-Androstene-3b-16a-17a-triol",null,6.471265762445391,null,null,"HMDB",{"$nulls":4},"HMDB00540",{"$nulls":3},5525,"GUGSXATYPSGVAY-LFJLJVMTSA-N"]
[10209,307.05694,"C9H14N3O7P","dCMP",19.02,14.71047408881253,"TBR","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism","tbr00240+C00239","C00239",null,"HMDB01202","DCMP","1032-65-1",10493,3439,"NCMVOABPESMRCP-SHYZEUOFSA-N"]
[10224,307.12019,"C11H21N3O5S","Met-Ala-Ser",null,17.597046101883617,null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[10238,307.25113,"C19H33NO2","[SP methyl(15:0)] methyl 3-(pentadec-1E-enyl)-2H-azirine-2S-carboxylate",null,4.242433719765734,null,"Lipids: Sphingolipids","Lipidmaps","Sphingoid bases",null,null,"LMSP01080043",{"$nulls":5},"UOLCWKPNWDZCIP-ZPICJPFVSA-N"]
[10269,308.16238,"C17H24O5","Inulicin",null,5.81966765690645,null,null,"KEGG",null,null,"C09483",{"$nulls":3},"33627-41-7",null,null,"QKVABRCMWRXFAF-HMTTWLPMSA-N"]
[10284,308.27153,"C20H36O2","Icosadienoic acid",null,4.191113399487126,"TBR","Lipid Metabolism","KEGG_HMDB","Biosynthesis of unsaturated fatty acids","tbr01040+C16525","C16525",null,"HMDB05060",{"$nulls":4},"XSXIVVZCUAHUJO-HZJYTTRNSA-N"]
[10308,309.10598,"C11H19NO9","N-Acetyl-a-neuraminicacid",null,12.408276076796911,null,null,"HMDB",{"$nulls":4},"HMDB00773",{"$nulls":3},5739,"SQVRNKJHWKZAKO-YRMXFSIDSA-N"]
[10315,309.15762,"C16H23NO5","Fulvine",null,16.249294473786414,null,null,"KEGG",null,null,"C10304",{"$nulls":3},"6029-87-4",null,null,"PSUFRPOAICRSTC-ZLGRWFNRSA-N"]
[10333,310.04774,"C17H10O6","sterigmatin",null,5.472249556786973,null,null,"Metacyc",{"$nulls":5},"CPD-4590",{"$nulls":3},"CWYJYLXZMAUSNI-UHFFFAOYSA-N"]
[10360,310.20451,"C20H26N2O","Astrocasine",null,10.286110672013171,null,null,"KEGG",null,null,"C10130",{"$nulls":3},"2114-92-3",null,null,"SYCAKKSJEGVPOL-QXAKKESOSA-N"]
[10378,310.21441,"C18H30O4","13(S)-hydroperoxylinolenate",null,4.380136822473773,null,null,"Metacyc","superpathway of lipoxygenase __ 13-LOX and 13-HPL pathway __ jasmonic acid biosynthesis",{"$nulls":4},"CPD-725",{"$nulls":3},"UYQGVDXDXBAABN-JDTPQGGVSA-M"]
[10399,310.28718,"C20H38O2","Prostanoic acid",null,4.221106049232095,null,null,"KEGG",null,null,"C02064",{"$nulls":4},8504,null,"WGJJROVFWIXTPA-OALUTQOASA-N"]
[10423,311.15214,"C19H21NO3","Isothebaine",null,8.754075256945878,null,null,"KEGG",null,null,"C09550",{"$nulls":3},"568-21-8",6066,null,"RQCOQZNIQLKGTN-ZDUSSCGKSA-N"]
[10428,311.16521,"C17H26NO2Cl","Pretilachlor",null,4.661947991140494,null,null,"KEGG",null,null,"C14517",{"$nulls":3},"51218-49-6",null,null,"YLPGTOIOYRQOHV-UHFFFAOYSA-N"]
[10451,312.09977,"C18H16O5","Baicalein 5,6,7-trimethyl ether",null,5.5147642514983755,null,null,"KEGG",null,null,"C10024",{"$nulls":3},"973-67-1",2980,null,"HJNJAUYFFFOFBW-UHFFFAOYSA-N"]
[10473,312.17255,"C20H24O3","Broussonin C",null,4.561492144448354,null,null,"KEGG",null,null,"C09524",{"$nulls":3},"76045-49-3",null,null,"CMOZGCJOTGLPKO-UHFFFAOYSA-N"]
[10490,312.20893,"C21H28O2","Tetrahydrogestrinone",null,5.320564968192357,null,null,"HMDB",{"$nulls":4},"HMDB04626",{"$nulls":4},"OXHNQTSIKGHVBH-ANULTFPQSA-N"]
[10518,312.23006,"C18H32O4","[FA dioxo(18:0)] 9,10-dioxo-octadecanoic acid",null,4.287011588598799,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060121",{"$nulls":5},"UCJSYDRGZVWHJS-UHFFFAOYSA-N"]
[10535,312.29044,"C20H24D8O2","[FA (20:4)] 5Z,8Z,11Z,14Z-eicosatetraenoic acid (5,6,8,9,11,12,14,15-d8)",null,4.264407475951357,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030003",{"$nulls":5},"YZXBAPSDXZZRGB-FBFLGLDDSA-N"]
[10547,313.01988,"C8H12NO10P","[PS (2:0)] 1,2-diacyl-sn-glycero-3-phosphoserine",null,6,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoserines",null,null,"LMGP03010000"]
[10568,313.16779,"C19H23NO3","Ethylmorphine",null,12.328716530207764,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07537",{"$nulls":3},"76-58-4",null,null,"OGDVEMNWJVYAJL-LEPYJNQMSA-N"]
[10600,314.07904,"C17H14O6","[Fv] Prosogerin B",null,5.20112753647051,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120144",{"$nulls":5},"ILLNHMJYZGWGBU-DUXPYHPUSA-N"]
[10613,314.07904,"C17H14O6","1,7-dihydroxy-6,8-dimethoxy-2-methylanthraquinone",null,5.457867847735747,null,null,"Metacyc",{"$nulls":5},"CPD-9629",{"$nulls":3},"UKUQUIGVHDWZRU-UHFFFAOYSA-N"]
[10626,314.11542,"C18H18O5","[Fv Dimethoxy,methy] 2',4'-Dimethoxy-3,4-methylenedioxydihydrochalcone",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120461",{"$nulls":5},"YPJDWRMBYIHNFK-UHFFFAOYSA-N"]
[10662,314.22458,"C21H30O2","[PR] 14-methyl-20,14-retro-retinoic acid",null,5,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR01090033",{"$nulls":3},355481,null,"JVNZTBXNNSQXJS-FGKSVAIXSA-N"]
[10671,314.22458,"C21H30O2","17beta-Hydroxy-7alpha,17-dimethylandrosta-1,4-dien-3-one",null,5.337099376632645,null,null,"KEGG",null,null,"C15402",{"$nulls":6},"XPQMZKUPBXMJTQ-VLOLGRDOSA-N"]
[10687,314.24571,"C18H34O4","(9Z)-(7S,8S)-Dihydroxyoctadecenoic acid",null,4.446209464408117,null,null,"KEGG",null,null,"C07355",{"$nulls":5},35693,"WBZXABQRBWTVNN-JINBKUQRSA-N"]
[10710,315.14706,"C18H21NO4","(R,S)-Norreticuline",null,9.265529756168252,null,null,"KEGG",null,null,"C12329",{"$nulls":4},31032,null,"FVEMXQCEJGGXJB-UHFFFAOYSA-N"]
[10732,315.98246,"C14H11O2Cl3","1,1,1-Trichloro-2,2-bis(4-hydroxyphenyl)ethane",null,4.9160123900827,null,null,"KEGG",null,null,"C14136",{"$nulls":3},"2971-36-0",34025,null,"IUGDILGOLSSKNE-UHFFFAOYSA-N"]
[10757,316.09469,"C17H16O6","[Fv] Cyrtominetin",null,5.418645279609602,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140413",{"$nulls":5},"AESMRHCYHARBLU-UHFFFAOYSA-N"]
[10762,316.09469,"C17H16O6","[Fv hydroxy,dimethoxy(9:1)] 5,7-Dihydroxy-8,2'-dimethoxyflavanone",null,5.498619726657902,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140643",{"$nulls":5},"MHHPUBIEHKYLJL-UHFFFAOYSA-N"]
[10782,316.15691,"C13H24N4O3S","Timolol",null,10.262443898225754,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07141",{"$nulls":3},"26839-75-8",9599,2856,"BLJRIMJGRPQVNF-JTQLQIEISA-N"]
[10801,316.20384,"C20H28O3","[FA oxo(4:0)] 9-oxo-prosta-5Z,10,12Z,14E-tetraenoic acid",null,4.467322277638836,null,"Lipids: Fatty Acyls","Lipidmaps","Eicosanoids",null,null,"LMFA03010172",{"$nulls":5},"BHHHGDAJJMEHST-NBIYZLHXSA-N"]
[10827,316.20384,"C20H28O3","6b-Hydroxymethandienone",null,6.031359837850173,null,null,"HMDB",{"$nulls":4},"HMDB05832",{"$nulls":4},"OBCJFTMGLMNCTJ-INIPNLRTSA-N"]
[10846,316.24023,"C21H32O2","3-Acetyl-5alpha-androst-2-en-17beta-ol",null,5.233484954801556,null,null,"KEGG",null,null,"C15156",{"$nulls":6},"WMGRPBXJTKDUHJ-BPSSIEEOSA-N"]
[10872,316.27662,"C22H36O","17-Propyl-5alpha-androst-2-en-17beta-ol",null,4.772987298905052,null,null,"KEGG",null,null,"C14933",{"$nulls":6},"CTFZTEDAUHSZSC-DHGBTQKMSA-N"]
[10897,317.15869,"C13H23N3O6","Ile-Ala-Asp",null,{"v":14.265922669055476,"d":"14.27"},null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[10911,317.19507,"C14H27N3O5","Thr-Val-Val",null,13.371915060276573,null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[10922,317.27186,"C21H35NO","Tridihexethyl",null,7.215460245521191,null,null,"KEGG",null,null,"C07861",{"$nulls":3},"60-49-1",9701,null,"NPRHVSBSZMAEIN-UHFFFAOYSA-N"]
[10937,318.07315,"C16H19BrN2","Brompheniramine",null,9.360115660432808,null,null,"KEGG_HMDB",null,null,"C06857",null,"HMDB01941",null,"86-22-6",3183,1383,"ZDIGNSYAACHWNL-UHFFFAOYSA-N"]
[10971,318.16517,"C11H22N6O5","Gly-Ser-Arg",null,62.477461758648815,null,"Peptide(tri-)","Peptides","Basic peptide"]
[10982,318.21949,"C20H30O3","[FA oxo(20:4)] 5-oxo-6E,8Z,11Z,14Z-eicosatetraenoic acid",null,4.330366213963392,"TBR","Lipids: Fatty Acyls","KEGG_Lipidmaps_HMDB","Arachidonic acid metabolism","tbr00590+C14732","C14732","LMFA03060011","HMDB10217",null,null,34460,null,"MEASLHGILYBXFO-XTDASVJISA-N"]
[10996,318.21949,"C20H30O3","[FA oxo(20:4)] 9-oxo-5E,7Z,11Z,14Z-eicosatetraenoic acid",null,4.330577043107968,null,"Lipids: Fatty Acyls","Lipidmaps","Eicosanoids",null,null,"LMFA03060060",{"$nulls":5},"STWROVCBKOAVDG-DLJQHUEDSA-N"]
[11017,318.21949,"C20H30O3","4,5-Leukotriene A4",null,4.402105549297279,null,null,"KEGG",null,null,"C02645",{"$nulls":4},1748,null,"ANXVUHHMAOYZPG-BOCYDZBOSA-N"]
[11047,319.10156,"C11H17N3O8","Tetrodotoxin",null,{"v":54.819466023983125,"d":"54.82"},null,null,"KEGG",null,null,"C11692",{"$nulls":3},"4368-28-9",9506,null,"SLBCPBUVHCASIJ-UFHSVNPDSA-O"]
[11066,319.21474,"C19H29NO3","homocapsaicin",null,4.659147294122684,null,null,"Metacyc",{"$nulls":5},"CPD-9331",{"$nulls":3},"JKIHLSTUOQHAFF-VQHVLOKHSA-N"]
[11090,320.11544,"C11H20N4O5S","Ala-Cys-Gln",null,20.383660840261907,null,"Peptide(tri-)","Peptides","Polar peptide"]
[11109,320.14713,"C14H24O8","Valproicacidglucuronide",null,6.142614431274984,null,null,"KEGG_HMDB",{"$nulls":4},"HMDB00901",null,"60113-83-9",null,2991,"HFJIBPMXGQVSGX-HGIFLAPPSA-N"]
[11129,320.23514,"C20H32O3","[FA hydroxy(20:4)] 8S-hydroxy-5Z,9E,11Z,14Z-eicosatetraenoic acid",null,4.3718447225785315,"TBR","Lipids: Fatty Acyls","KEGG_Lipidmaps_HMDB","Arachidonic acid metabolism","tbr00590+C14776","C14776","LMFA03060006","HMDB04679",null,"98462-03-4",34486,null,"NLUNAYAEIJYXRB-VYOQERLCSA-N"]
[11134,320.23514,"C20H32O3","[FA (20:3)] 11,12-epoxy-5Z,8Z,14Z-eicosatrienoic acid",null,4.34087737326317,"TBR","Lipids: Fatty Acyls","KEGG_Lipidmaps_HMDB","Eicosanoids","tbr00590+C14770","C14770","LMFA03080004","HMDB04673",{"$nulls":3},7069,"DXOYQVHGIODESM-KROJNAHFSA-N"]
[11159,320.23514,"C20H32O3","[FA hydroxy(20:4)] 15-hydroxy-5E,8Z,11Z,13Z-eicosatetraenoic acid",null,4.371391967119094,null,"Lipids: Fatty Acyls","Lipidmaps","Eicosanoids",null,null,"LMFA03060066",{"$nulls":5},"JSFATNQSLKRBCI-CHCUHQEOSA-N"]
[11181,320.27153,"C21H36O2","5-Pentadecylresorcinol",null,4.176920833063301,null,null,"KEGG",null,null,"C10809",{"$nulls":3},"3158-56-3",2120,null,"KVVSCMOUFCNCGX-UHFFFAOYSA-N"]
[11204,321.13584,"C12H23N3O5S","Met-Thr-Ala",null,16.048815475831148,null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[11220,322.01197,"C9H12N2O7P2","minodronate",null,16.645334986671273,null,null,"Metacyc",{"$nulls":5},"MINODRONATE",{"$nulls":3},"VMMKGHQPQIEGSQ-UHFFFAOYSA-L"]
[11229,322.08412,"C19H14O5","Tetrangomycin",null,5.9191134061969475,null,"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG","Biosynthesis of type II polyketide products","tbr01057+C12396","C12396",{"$nulls":3},"7351-08-08",null,null,"UGEKKXLEYACFTD-UHFFFAOYSA-N"]
[11265,322.21441,"C19H30O4","Rapanone",null,4.383085736960584,null,null,"KEGG",null,null,"C10399",{"$nulls":3},"573-40-0",null,null,"AMKNOBHCKRZHIO-UHFFFAOYSA-N"]
[11274,322.25079,"C20H34O3","2alpha-(Hydroxymethyl)-5alpha-androstane-3beta,17beta-diol",null,6.046769186432245,null,null,"KEGG",null,null,"C14970",{"$nulls":6},"GMNUCAFZYMWGOG-GABTWMSCSA-N"]
[11299,323.12463,"C11H22N3O6P","Bialaphos",null,14.104095870005706,null,"Amino Acid Metabolism","KEGG","Aminophosphonate metabolism","tbr00440+C06457","C06457",{"$nulls":3},"35597-43-4",null,null,"GINJFDRNADDBIN-FXQIFTODSA-N"]
[11311,323.20966,"C18H29NO4","Lycofawcine",null,15.922257785903382,null,null,"KEGG",null,null,"C09878",{"$nulls":3},"3175-90-4",null,null,"ZHMNKOPAHVBXQW-HCXPVWKYSA-N"]
[11344,324.13616,"C20H20O4","[Fv Trihydroxy,methyl(4:1)] 2',4,4'-Trihydroxy-3'-(3-methyl-2-butenyl)chalcone",null,4.667488019140593,null,"Lipids: Polyketides","KEGG_Lipidmaps","Flavonoids",null,"C08648","LMPK12120039",null,null,"20784-50-3",null,null,"DUWPGRAKHMEPCM-IZZDOVSWSA-N"]
[11356,324.13616,"C20H20O4","[Fv hydrox] 2',6'-Dihydroxy-4'-prenyloxychalcone",null,4.553212450450052,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120217",{"$nulls":5},"SKYHYKRWZDQMCS-CMDGGOBGSA-N"]
[11373,324.18378,"C20H24N2O2","Quinine",null,13.331621505605156,null,"Xenobiotics Drugs etc","KEGG_Metacyc","cinchona alkaloids biosynthesis",null,"C06526",null,null,"QUININE","130-95-0",8723,2229,"LOUPRKONTZGTKE-VOMFEXJBSA-N"]
[11401,325.10963,"C14H19N3O4S","Phe-Cys-Gly",null,13.418264945111696,null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[11418,325.17903,"C19H23N3O2","MEGA",null,9.764999876919802,null,null,"KEGG",null,null,"C11483",{"$nulls":6},"DNFSFEQXKIEZMZ-UHFFFAOYSA-N"]
[11439,326.07904,"C18H14O6","Jacareubin",null,5.482682081889423,null,null,"KEGG",null,null,"C10074",{"$nulls":3},"3811-29-8",null,null,"UCLUVPCGXYTYEK-UHFFFAOYSA-N"]
[11447,326.10017,"C15H18O8","cis-coumarinic acid-&beta;-D-glucoside",null,7.272607015750246,null,null,"Metacyc",{"$nulls":5},"CPD-7417"]
[11468,326.15181,"C20H22O4","Uncinatone",null,5.321278304265183,null,null,"KEGG",null,null,"C09976",{"$nulls":3},"99624-92-7",null,null,"IQGPVLVWUUPQMQ-FVINQWEUSA-N"]
[11492,326.24571,"C19H34O4","[FA methoxy(18:0)] 11-methoxy-12,13-epoxy-9-octadecenoic acid",null,4.360646510864331,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01080007",{"$nulls":5},"WLOMJJRDPWCKSV-ACCUITESSA-N"]
[11513,327.05413,"C14H15N3O2Cl2","Etaconazole",null,5.066287648848615,null,null,"KEGG",null,null,"C11293",{"$nulls":3},"60207-93-4",null,null,"DWRKFAJEBUWTQM-UHFFFAOYSA-N"]
[11537,327.14706,"C19H21NO4","6-Acetylmorphine",null,12.46498231931527,null,null,"KEGG",null,null,"C11781",{"$nulls":3},"2784-73-8",null,null,"JJGYGPZNTOPXGV-SSTWWWIQSA-N"]
[11558,328.09469,"C18H16O6","[Fv trihydroxy,methoxy,methy] 3'-Formyl-2',6',beta-trihydroxy-4'-methoxy-5'-methylchalcone",null,4.830660936716365,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120382",{"$nulls":3},521557,null,"FYPNXPAVVGQFNL-JYRVWZFOSA-N"]
[11563,328.09469,"C18H16O6","[Fv Dimethoxy,methyl(9:1)] 6,7-Dimethoxy-3',4'-methylenedioxyflavanone",null,5.655344011520156,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140088",{"$nulls":5},"XALHUODREZHGDY-UHFFFAOYSA-N"]
[11583,{"v":328.1522,"d":"328.15220"},"C16H24O7","Rhododendrin",null,6.508210534785166,null,null,"KEGG",null,null,"C09965",{"$nulls":3},"497-78-9",null,null,"KLLYDTMVSVIJEH-YYMOATHLSA-N"]
[11608,328.22497,"C18H32O5","[FA trihydroxy(18:2)] 9,12,13-trihydroxy-10,15-octadecadienoic acid",null,4.735368262395489,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050331",{"$nulls":5},"MKYUCBXUUSZMQB-NMABCHCUSA-N"]
[11622,328.25146,"C21H32N2O","Stanozolol",null,5.772429829096239,null,"Xenobiotics Drugs etc","KEGG_HMDB",null,null,"C07311",null,"HMDB03116",null,"10418-03-8",null,2487,"LKAJKIOFIWVMDJ-IYRCEVNGSA-N"]
[11653,329.13353,"C12H19N5O6","Ser-Ser-His",null,53.10310004590251,null,"Peptide(tri-)","Peptides","Basic peptide"]
[11667,329.22022,"C17H31NO5","6-Keto-decanoylcarnitine",null,7.637121868558774,null,null,"HMDB",{"$nulls":4},"HMDB13202"]
[11678,329.32938,"C20H43NO2","[SP dimethyl,amino(18:0/2:0)] 2S-dimethylaminooctadecane-1,3R-diol",null,5.114632403244838,null,"Lipids: Sphingolipids","Lipidmaps","Sphingoid bases",null,null,"LMSP01080056",{"$nulls":5},"BYBHBTCYJMUUDZ-PMACEKPBSA-N"]
[11703,330.11034,"C18H18O6","[Fv hydroxy,trimethox] 3,2'-Dihydroxy-4,4',6'-trimethoxychalcone",null,5.038955712370585,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120327",{"$nulls":5},"WMOWJHFPSNZXSK-GQCTYLIASA-N"]
[11732,330.15393,"C13H22N4O6","Thr-Asn-Pro",null,26.578431495849166,null,"Peptide(tri-)","Peptides","Polar peptide"]
[11748,330.19032,"C14H26N4O5","Ile-Ala-Ala-Gly",null,15.449253562885035,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[11758,330.21949,"C21H30O3","20-Hydroxy-3-oxopregn-4-en-21-al",null,5.4873095344955125,null,null,"KEGG_Metacyc",null,null,"C04108",null,null,"20-HYDROXY-3-OXOPREGN-4-EN-21-AL",null,1290,null,"HIXLXYQKUSOMDM-FYGMKCHKSA-N"]
[11777,330.24062,"C18H34O5","[FA trihydroxy(18:1)] 11,12,13-trihydroxy-9-octadecenoic acid",null,4.599429902921892,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050130",{"$nulls":5},"WWLVUQOGFYZQHT-JLHYYAGUSA-N"]
[11803,331.06268,"C15H13N3O4S","Piroxicam",null,8.776057961619275,null,"Xenobiotics Drugs etc","KEGG",null,null,"C01608",{"$nulls":3},"36322-90-4",8249,2032,"QYSPLQLAKJAUJT-UHFFFAOYSA-N"]
[11822,331.15658,"C14H25N3O4S","Leu-Cys-Pro",null,12.903091020238739,null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[11843,331.21474,"C20H29NO3","Ipratropium",null,10.472076678356057,null,null,"KEGG",null,null,"C07052",{"$nulls":3},"60205-81-4",5956,841,"OEXHQOGQTVQTAT-BHIXFJMTSA-N"]
[11868,332.09614,"C14H21N2O3ClS","Tos-Lys-CH2Cl",null,8.504282609061224,null,null,"KEGG",null,null,"C00896",{"$nulls":6},"RDFCSSHDJSZMTQ-ZDUSSCGKSA-N"]
[11892,332.16238,"C19H24O5","Trichothecin",null,5.559714896593608,null,null,"KEGG",null,null,"C09742",{"$nulls":3},"6379-69-7",null,null,"LJWZOKOFCBPNAG-SMRSBHFRSA-N"]
[11894,332.16238,"C19H24O5","GA40",{"$nulls":4},"Metacyc","gibberellin biosynthesis IV (Gibberella fujikuroi)",{"$nulls":4},"CPD-6984",{"$nulls":3},"HHDWSDSMWJQURA-WMRMSKLASA-M"]
[11917,332.19876,"C20H28O4","[FA oxo,hydroxy(4:0)] 9-oxo-15S-hydroxy-5Z,8(12),13E,17Z-prostatetraenoic acid",null,4.684848399574092,null,"Lipids: Fatty Acyls","Lipidmaps","Eicosanoids",null,null,"LMFA03010141",{"$nulls":5},"DQRGQQAJYRBDRP-UNBCGXALSA-N"]
[11939,332.23514,"C21H32O3","16-alpha-Hydroxypregnenolone",null,5.935746252785009,null,null,"KEGG_HMDB",null,null,"C06390",null,"HMDB00315",null,null,771,5304,"ZAKJZPQDUPCXSD-WQQCJBPISA-N"]
[11962,332.27153,"C22H36O2","Adrenicacid",null,4.183019007225052,null,null,"HMDB",{"$nulls":4},"HMDB02226",{"$nulls":3},6560,"TWSWSIQAPQLDBP-CGRWFSSPSA-N"]
[11987,333.16886,"C17H23N3O4","Phe-Ala-Pro",null,12.537510257296114,null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[12004,{"v":334.0665,"d":"334.06650"},"C9H19O11P","sn-glycero-3-Phospho-1-inositol",null,22.487283333297324,null,null,"KEGG_Metacyc_HMDB",null,null,"C01225",null,"HMDB11649","CPD-541",null,10645,null,"BMVUIWJCUQSHLZ-UJGXJMNGSA-N"]
[12011,334.08413,"C20H14O5","19-Hydroxy-8-O-methyltetrangulol",null,5.660004944590426,null,"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG","Biosynthesis of type II polyketide products","tbr01057+C12400","C12400",{"$nulls":4},31062,null,"IWDFTRSGZDSLDE-UHFFFAOYSA-N"]
[12042,334.19442,"C20H27FO3","9-Fluoro-11beta-hydroxy-A-norpregn-3(5)-ene-2,20-dione",null,5.875870380850586,null,null,"KEGG",null,null,"C15065",{"$nulls":6},"MCAHIIQBOBRLHG-KWQGSUNZSA-N"]
[12056,334.21441,"C20H30O4","[FA hydroxy,oxo(3:0)] 9S-hydroxy-11-oxo-5Z,12E,14E-prostatrienoic acid",null,4.60039449845754,null,"Lipids: Fatty Acyls","Lipidmaps","Eicosanoids",null,null,"LMFA03010051",{"$nulls":3},376649,null,"QUGBPWLPAUHDTI-PLGLXCLHSA-N"]
[12087,334.28718,"C22H38O2","[FA dimethyl(20:3)] 10,10-dimethyl-5Z,8Z,11Z-eicosatrienoic acid",null,4.191737782993369,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020255",{"$nulls":5},"LLCQZWJYJNOTQP-DASAETRHSA-N"]
[12101,335.11511,"C12H21N3O6S","Val-Asp-Cys",null,15.23053193659916,null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[12126,335.24996,"C17H38NO3S","lauryl sulfobetaine",null,5.261487507684538,null,null,"Metacyc",{"$nulls":5},"CPD-10672",{"$nulls":3},"IZWSFJTYBVKZNK-UHFFFAOYSA-N"]
[12133,336.07225,"C11H17N2O8P","NMNH",null,19.3561644713442,null,null,"Metacyc",{"$nulls":5},"NMNH"]
[12151,336.13616,"C21H20O4","[Fv] 6'-Demethoxypraecansone B",null,5.04744998818347,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120386",{"$nulls":5},"NTSLHMYMWQPYFF-LGMDPLHJSA-N"]
[12180,336.23006,"C20H32O4","[FA (20:4)] 11R-hydroperoxy-5Z,8Z,12E,14Z-eicosatetraenoic acid",null,4.308250181215926,"TBR","Lipids: Fatty Acyls","KEGG_Lipidmaps_HMDB","Arachidonic acid metabolism","tbr00590+C14820","C14820","LMFA03060071","HMDB04696",null,null,34127,36323,"PCGWZQXAGFGRTQ-WXMXURGXSA-N"]
[12196,336.23006,"C20H32O4","[FA hydroxy(2:0)] 9S,11R-dihydroxy-5Z,13E-prostadienoic acid-1,15S-lactone",null,5.240759176473223,null,"Lipids: Fatty Acyls","Lipidmaps","Eicosanoids",null,null,"LMFA03010072",{"$nulls":5},"UTLCNJREJFJDLH-YNNPMVKQSA-N"]
[12223,336.30283,"C22H40O2","[FA (22:2)] 5Z,13Z-docosadienoic acid",null,4.132299319337483,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030406",{"$nulls":5},"HVHVBKMJDJLCEQ-XINWAFBYSA-N"]
[12225,337.03848,"C15H13N3O2Cl2","Azafenidin",null,5.259636345121276,null,null,"KEGG",null,null,"C10895",{"$nulls":3},"68049-83-2",null,null,"XOEMATDHVZOBSG-UHFFFAOYSA-N"]
[12249,337.13141,"C20H19NO4","Annuloline",null,4.892495462990843,null,null,"KEGG",null,null,"C10570",{"$nulls":3},"3988-51-0",null,null,"VGJRJYYLGKAWDE-VZUCSPMQSA-N"]
[12270,337.25363,"C21H37NCl","Clofilium",null,5.139067558917901,null,null,"KEGG",null,null,"C13772",{"$nulls":3},"68379-02-2",null,null,"WPSYTTKBGAZSCX-UHFFFAOYSA-N"]
[12295,338.11542,"C20H18O5","(-)-Glyceollin I",null,5.77433154146496,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Isoflavonoid biosynthesis","tbr00943+C01701","C01701",null,null,"CPD-4405","57103-57-8",5444,null,"YIFYYPKWOQSCRI-AZUAARDMSA-N"]
[12314,338.12666,"C19H18N2O4","caffeoylserotonin",null,5.374269678673215,null,null,"Metacyc","hydroxycinnamic acid serotonin amides biosynthesis",{"$nulls":4},"CPD-8934",{"$nulls":3},"YXKFALZVRFVXFA-QHHAFSJGSA-N"]
[12340,338.16304,"C20H22N2O3","&beta;-cyclopiazonate",null,5.311866414235037,null,null,"Metacyc",{"$nulls":5},"BETA-CYCLOPIAZONATE"]
[12359,338.24571,"C20H34O4","[FA oxo,hydrox] 9-oxo-15S-hydroxy-13E-prostaenoic acid",null,4.4695470114143445,null,"Lipids: Fatty Acyls","Lipidmaps","Eicosanoids",null,null,"LMFA03010054",{"$nulls":5},"DPNOTBLPQOITGU-LDDQNKHRSA-N"]
[12365,338.26097,"C24H34O","3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol",null,5.039698491038978,null,null,"KEGG",null,null,"C14915",{"$nulls":6},"OYOVFIJVSKWVLT-LQDRYOBXSA-N"]
[12398,339.14706,"C20H21NO4","Evoprenine",null,4.88096739844859,null,null,"KEGG",null,null,"C10666",{"$nulls":3},"16584-45-5",null,null,"SKJRDJBAXQXFJY-UHFFFAOYSA-N"]
[12410,339.23106,"C21H29N3O","Disopyramide",null,7.768203155726669,null,"Xenobiotics Drugs etc","KEGG",null,null,"C06965",{"$nulls":3},"3737-09-05",4657,2342,"UVTNFZQICZKOEM-UHFFFAOYSA-N"]
[12435,339.99606,"C6H14O12P2","D-Mannose 1,6-bisphosphate",null,32.46637854265373,null,null,"KEGG",null,null,"C03693",{"$nulls":6},"RWHOZGRAXYWRNX-RWOPYEJCSA-N"]
[12444,340.03595,"C11H14FO9P","(6S)-6-fluoro-EPSP",{"$nulls":4},"Metacyc",{"$nulls":5},"6S-6-FLUORO-EPSP",{"$nulls":3},"IUMNLRGFWIEEHG-CWWFFFCGSA-K"]
[12460,340.13107,"C20H20O5","6-Prenylnaringenin",null,4.942666547860058,null,"Lipids: Polyketides","KEGG_Metacyc_Lipidmaps","Flavonoids",null,"C09832","LMPK12140277",null,"CPD-7135","68236-13-5",null,null,"YHWNASRGLKJRJJ-KRWDZBQOSA-N"]
[12489,340.13107,"C20H20O5","Glepidotin B",null,5.053215219761177,null,null,"KEGG",null,null,"C09753",{"$nulls":3},"87440-56-0",null,null,"ATJOIGKHVRPLSM-RBUKOAKNSA-N"]
[12505,340.17467,"C15H24N4O5","Gln-Pro-Pro",null,20.9570435462764,null,"Peptide(tri-)","Peptides","Polar peptide"]
[12534,340.98578,"C14H9NO5Cl2","MC-4379",null,5.07396034391601,null,null,"KEGG",null,null,"C11066",{"$nulls":3},"42576-02-3",null,null,"SUSRORUBZHMPCO-UHFFFAOYSA-N"]
[12554,341.16271,"C20H23NO4","Magnoflorine",null,10.714731439415768,null,null,"KEGG_Metacyc","magnoflorine biosynthesis",null,"C09581",null,null,"CPD-9936","2141-09-05",null,null,"YLRXAIKMLINXQY-ZDUSSCGKSA-O"]
[12575,342.09509,"C15H18O9","1-Caffeoyl-beta-D-glucose",null,7.335847202647008,null,null,"KEGG",null,null,"C10433",{"$nulls":3},"14364-08-0",null,null,"WQSDYZZEIBAPIN-VBQORRLJSA-N"]
[12580,342.11034,"C19H18O6","3-(4-Methoxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one",null,5.338230564681271,null,null,"KEGG",null,null,"C15076",{"$nulls":3},"4332-73-4",null,null,"OVIIKCVNNUKDMQ-UHFFFAOYSA-N"]
[12599,342.11622,"C12H22O11","Gentiobiose",null,15.181201786170469,null,null,"KEGG_Metacyc",null,null,"C08240",null,null,"CPD-3605","554-91-6",5318,null,"DLRVVLDZNNYCBX-LIZSDCNHSA-N"]
[12625,342.13147,"C16H22O8","Coniferin",null,7.460601177532649,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Phenylpropanoid biosynthesis","tbr00940+C00761","C00761",null,null,"CPD-1777","531-29-3",3857,null,"SFLMUHDGSQZDOW-FAOXUISGSA-N"]
[12649,342.24062,"C19H34O5","[FA methyl,hydroxy,oxo(18:0)] methyl 10,13-dihydroxy-9-oxo-11-octadecenoate",null,4.497681138176763,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050150",{"$nulls":5},"DNLXPMRSEDEAPV-CCEZHUSRSA-N"]
[12670,343.17029,"C21H26NOCl","Clemastine",null,6.675313315430648,null,"Xenobiotics Drugs etc","KEGG",null,null,"C06913",{"$nulls":3},"15686-51-8",3738,null,"YNNUSGIPVFPVBX-NHCUHLMSSA-N"]
[12694,344.07081,"C12H18N4O4PS","Thiamin monophosphate",null,36.733068457044354,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc_HMDB","Thiamine metabolism","tbr00730+C01081","C01081",null,"HMDB02666","THIAMINE-P","532-40-1",9533,3488,"HZSAJDVWZRBGIF-UHFFFAOYSA-O"]
[12699,{"v":344.0896,"d":"344.08960"},"C18H16O7","[Fv hydroxy,trimethox] 3',4'-Dihydroxy-4,5,6-trimethoxyaurone",null,5.69804995306815,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12130055",{"$nulls":3},304245,null,"KDAHPBGYDUMHRL-QPEQYQDCSA-N"]
[12716,344.10139,"C17H17N2O6","2-descarboxy-betanidin",null,13.731763088316818,null,null,"Metacyc","superpathway of betalain biosynthesis __ betacyanin biosynthesis (via dopamine)",{"$nulls":4},"CPD-8854",{"$nulls":3},"GHQCCRRSVBDNAW-LBPRGKRZSA-M"]
[12744,{"v":344.1332,"d":"344.13320"},"C13H20N4O7","Asp-Gly-Gly-Pro",null,23.38522355171401,null,"Peptide(tetra-)","Peptides","Acidic peptide"]
[12761,344.19876,"C21H28O4","Formebolone",null,6.270662574639987,null,null,"HMDB",{"$nulls":4},"HMDB04631",{"$nulls":4},"AMVODTGMYSRMNP-GNIMZFFESA-N"]
[12789,344.23514,"C22H32O3","[FA hydroxy(22:6)] (+/-)-16-hydroxy-4Z,7Z,10Z,13Z,17E,19Z-docosahexaenoic acid",null,5,null,"Lipids: Fatty Acyls","Lipidmaps","Docosanoids",null,null,"LMFA04000031",{"$nulls":5},"CSXQXWHAGLIFIH-VUARBJEWSA-N"]
[12800,344.23514,"C22H32O3","11alpha-Hydroxy-12alpha-methyl-pregn-4-ene-3,20-dione",null,5.527505810365094,null,null,"KEGG",null,null,"C14964",{"$nulls":6},"JLOPYNSMWUXMEO-FJKSHLSCSA-N"]
[12813,344.27153,"C23H36O2","[ST (2:0)] (5Z,7E)-(3S,22R)- 24-nor-9,10-seco-5,7,10(19)-cholatriene-3,22-diol",null,5.054367521438746,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020015",{"$nulls":5},"HPIRTWXNAZXKAX-KIWZREBHSA-N"]
[12839,{"v":345.1536,"d":"345.15360"},"C14H23N3O7","Glu-Pro-Thr",null,{"v":18.309044714780583,"d":"18.31"},null,"Peptide(tri-)","Peptides","Acidic peptide"]
[12865,346.02665,"C9H16NO9S2","Glucolepidiin",null,10.427406520438158,null,null,"KEGG",null,null,"C08413",{"$nulls":3},"101144-39-2",null,null,"ZPFWVYNZDHOONR-GXHGQEQLSA-N"]
[12884,346.10525,"C18H18O7","[Fv hydroxy,trimethoxy(9:1)] 5,3'-Dihydroxy-7,8,4'-trimethoxyflavanone",null,5.463332479147135,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140673",{"$nulls":5},"MMTSVOIHKKKIHX-UHFFFAOYSA-N"]
[12891,346.13109,"C13H22N4O5S","Cys-Gln-Pro",null,20.09597135210505,null,"Peptide(tri-)","Peptides","Polar peptide"]
[12929,346.18523,"C14H26N4O6","Ile-Thr-Gly-Gly",null,19.511556926149346,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[12936,346.19647,"C13H26N6O5","Thr-Ala-Arg",null,48.16905388891096,null,"Peptide(tri-)","Peptides","Basic peptide"]
[12958,346.22564,"C20H30N2O3","13-(2-Methylcrotonoyl)oxylupanine",null,11.632467413971042,null,null,"KEGG_Metacyc",null,null,"C04170",null,null,"13-2-METHYLCROTONOYLOXYLUPININE",null,749,null,"UPVPJQNTGLTBPC-SYRVDUKVSA-N"]
[12979,347.06309,"C10H14N5O7P","Adenosine 2'-phosphate",null,26.824788486691556,null,null,"KEGG_Metacyc_HMDB",null,null,"C00946",null,"HMDB11617","CPD-3705","130-49-4",2474,null,"QDFHPFSBQFLLSW-KQYNXXCUSA-N"]
[13001,347.15214,"C22H21NO3","FPL64176",null,5.000781503738278,null,null,"KEGG",null,null,"C13759",{"$nulls":3},"120934-96-5",null,null,"MDMWHKZANMNXTF-UHFFFAOYSA-N"]
[13024,{"v":348.0471,"d":"348.04710"},"C10H13N4O8P","Inosine2'-phosphate",null,15.544793917793184,null,null,"HMDB",{"$nulls":4},"HMDB11681",{"$nulls":4},"PGZVUSPTYXQADT-KQYNXXCUSA-N"]
[13045,348.14674,"C13H24N4O5S","Ile-Asn-Cys",null,{"v":15.74751281143983,"d":"15.75"},null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[13052,348.15729,"C19H24O6","1,2-Bis(3,4-dimethoxyphenyl)propane-1,3-diol",null,5.502452656028794,null,null,"KEGG_Metacyc",null,null,"C04597",null,null,"12-BIS34-DIMETHOXYPHENYLPROPANE-13-",null,485,null,"MLKIARXZUAHWAV-UHFFFAOYSA-N"]
[13071,348.18561,"C21H29O2Cl","4-Chloroprogesterone",null,5.055475160564896,null,null,"KEGG",null,null,"C14676",{"$nulls":3},"1164-81-4",null,null,"MSWUPHPHYAFBLX-QCGOMIHKSA-N"]
[13097,348.23006,"C21H32O4","Protomycinolide IV",{"$nulls":4},"KEGG",null,null,"C15685",{"$nulls":3},"79495-87-7",null,null,"OKKXFUWPZCKUST-BLBACJNTSA-N"]
[13122,{"v":349.113,"d":"349.11300"},"C13H23N3O4S2","Met-Cys-Pro",null,13.795510190713145,null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[13136,349.15522,"C21H23N2O3","4,21-Dehydrocorynantheine aldehyde",null,11.331204589825148,null,"Biosynthesis of Secondary Metabolites","KEGG","Indole and ipecac alkaloid biosynthesis","tbr00901+C11679","C11679",{"$nulls":3},"85925-15-1",null,null,"ALAYFJAHDKALQW-AXHNFQJDSA-O"]
[13147,349.20151,"C20H29O5","20-oxo-leukotriene B4",null,4.7246116958941435,null,null,"HMDB",{"$nulls":4},"HMDB12641"]
[13180,350.16239,"C13H26N4O5S","Lys-Thr-Cys",null,48.7643338855419,null,"Peptide(tri-)","Peptides","Basic peptide"]
[13191,350.20574,"C21H28F2O2","4,4-Difluoropregn-5-ene-3,20-dione",null,5.04978085759177,null,null,"KEGG",null,null,"C15152",{"$nulls":6},"OTTUKNSDVUSPGW-WOEIGVFJSA-N"]
[13219,350.24571,"C21H34O4","3alpha,20alpha,21-Trihydroxy-5beta-pregnane-11-one",null,6.115346429609254,null,"Lipids: Sterol lipids","KEGG","C21-Steroid hormone metabolism","tbr00140+C05483","C05483",{"$nulls":6},"NGYONPIMXAHRCT-GSAWHMRWSA-N"]
[13236,351.07027,"C14H13N3O8","Musca-aurin-I",null,12.297020246516237,null,null,"KEGG",null,null,"C08559",{"$nulls":3},"52012-51-8",null,null,"AVQHQGYBRFPNMT-JOPLDPTKSA-N"]
[13241,351.11002,"C12H21N3O7S","S-(2-Hydroxyethyl)glutathione",null,{"v":15.216392290498478,"d":"15.22"},null,"Xenobiotics Biodegradation and Metabolism","KEGG","Metabolism of xenobiotics by cytochrome P450","tbr00980+C14875","C14875",{"$nulls":3},"28747-20-8",34961,null,"UUZCUSQQEJSIHR-YUMQZZPRSA-N"]
[13271,351.16819,"C18H25NO6","Usaramine",null,15.31914736139358,null,null,"KEGG",null,null,"C10413",{"$nulls":3},"15503-87-4",null,null,"BCJMNZRQJAVDLD-FXGRWVCYSA-N"]
[13286,351.62805,"Fe4S4","[4Fe-4S] iron-sulfur cluster",null,6.996778531284388,null,null,"Metacyc",{"$nulls":5},"CPD-7",null,33725,null,"LJBDFODJNLIPKO-UHFFFAOYSA-N"]
[13310,352.13107,"C21H20O5","[Fv dimethyl,hydroxy,methox] 4'',5''-Epoxy(6'',6''-dimethyl-4'',5''-dihydropyrano[2'',3'':4',3'])-2'-hydroxy-6'-methoxychalcone",null,4.9425657417525315,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120236",{"$nulls":5},"BMZJUVJQWXFIKC-MDZDMXLPSA-N"]
[13330,352.17869,"C21H24N2O3","16-Hydroxytabersonine",null,10.704579428411733,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Indole and ipecac alkaloid biosynthesis","tbr00901+C11643","C11643",null,null,"16-HYDROXYTABERSONINE",null,767,null,"FXUFRJQCBVSCRZ-ACRUOGEOSA-N"]
[13355,352.22497,"C20H32O5","[FA trihydroxy(3:0)] 9S,11R,15S-trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,5.06111695416528,null,"Lipids: Fatty Acyls","KEGG_Lipidmaps_HMDB","Eicosanoids",null,"C06476","LMFA03010138","HMDB02122",null,null,8518,null,"SAKGBZWJAIABSY-SAMSIYEGSA-N"]
[13360,352.22497,"C20H32O5","[FA dioxo,hydrox] 11,15-dioxo-9S-hydroxy-5Z-prostenoic acid",null,4.632291313351491,null,"Lipids: Fatty Acyls","Lipidmaps","Eicosanoids",null,null,"LMFA03010022",{"$nulls":5},"VSRXYLYXIXYEST-KZTWKYQFSA-N"]
[13381,352.27662,"C25H36O","17-Methyl-3-(2,4-cyclopentadien-1-ylidene)-5alpha-androstane-17beta- ol",null,4.963888798316078,null,null,"KEGG",null,null,"C14879",{"$nulls":6},"SIECXYXJFIDLDH-JNFBOQJPSA-N"]
[13401,353.11107,"C16H19NO8","2-oxindole-3-acetyl-beta-D-glucose",null,8.354407946279583,null,null,"Metacyc","IAA degradation IV",{"$nulls":4},"CPD-9592",{"$nulls":3},"MLVJTFNIARPUAO-UHFFFAOYSA-N"]
[13426,353.97531,"C6H12O13P2","2-carboxy-3-keto-D-arabinitol-1,5-bisphosphate",null,24.42505288869613,null,null,"Metacyc",{"$nulls":5},"CARBOXY-ARABINITOL-PP",{"$nulls":3},"DUTQDHZZJUGPFV-UHFFFAOYSA-I"]
[13446,354.11034,"C20H18O6","[Fv] Sanggenon H",null,5.3353780617463045,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140506",{"$nulls":5},"QPAKXSCQEJXHSW-UHFFFAOYSA-N"]
[13475,354.14672,"C21H22O5","[Fv hydroxy,methoxy(9:1)] (2R)-5,7-Dihydroxy-8-methoxy-6-prenylflavanone",null,4.842760056521029,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140656",{"$nulls":3},584472,null,"IMGRRXXTMXIKTA-MRXNPFEDSA-N"]
[13491,354.19434,"C21H26N2O3","Minovincinine",null,12.34684340857928,null,"Biosynthesis of Secondary Metabolites","KEGG","Indole and ipecac alkaloid biosynthesis","tbr00901+C11783","C11783",{"$nulls":6},"BKMGDPNQILJWLI-VFZBCNBRSA-N"]
[13502,354.24062,"C20H34O5","[FA trihydroxy(20:3)] 11,12,15S-trihydroxy-5Z,8Z,13E-eicosatrienoic acid",null,4.596961381711563,"TBR","Lipids: Fatty Acyls","KEGG_Lipidmaps_HMDB","Eicosanoids","tbr00590+C14782","C14782","LMFA03050017","HMDB04684",{"$nulls":3},36275,"PRMWQIVYOYCJQC-YZSNCDGGSA-N"]
[13525,354.24062,"C20H34O5","[PR (4:0)] (-)-6alpha,13alpha-epoxy-8(19)-eunicellene-3alpha,4beta,9beta,12beta-tetrol",null,5,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0104210002",{"$nulls":5},"SUIXMZMMFNVBIF-HMALJIELSA-N"]
[13537,{"v":354.3134,"d":"354.31340"},"C22H42O3","[FA oxo(22:0)] 21-oxo-docosanoic acid",null,4.141017738173409,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060141",{"$nulls":5},"BODATZSSGBZDGB-UHFFFAOYSA-N"]
[13570,355.18557,"C15H25N5O5","Leu-Ser-His",null,28.549914204373824,null,"Peptide(tri-)","Peptides","Basic peptide"]
[13582,356.08961,"C19H16O7","Tetracenomycin M",null,6.1037401938723415,null,"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG","Biosynthesis of type II polyketide products","tbr01057+C12372","C12372",{"$nulls":4},32208,null,"WBICYHCOBLVBMM-UHFFFAOYSA-N"]
[13595,356.12599,"C20H20O6","[Fv] 6-Prenyleriodictyol",null,5.027177601992975,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140395",{"$nulls":5},"KBEFFXBSHFUQLT-UHFFFAOYSA-N"]
[13621,356.16237,"C21H24O5","Denudatin B",null,5.087180471959412,null,null,"KEGG",null,null,"C10554",{"$nulls":3},"87402-88-8",null,null,"VDYACOATPFOZIO-HBUDHLSFSA-N"]
[13640,356.21989,"C19H32O6","[FA methyl(18:3)] methyl 13,16-dihydroperoxy-9Z,11E,14E-octadecatrienoate",null,4.379736817229588,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01040046",{"$nulls":5},"VLSAMZWSXZHGGX-QWMFKHGWSA-N"]
[13666,356.27153,"C24H36O2","(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl ester",null,4.19247225122965,null,null,"KEGG",null,null,"C16185",{"$nulls":3},"81926-94-5",null,null,"ITNKVODZACVXDS-YNUSHXQLSA-N"]
[13685,357.02986,"C12H12N5O4ClS","Chlorsulfuron",null,5.665261011201432,null,null,"KEGG",null,null,"C05071",{"$nulls":3},"64902-72-3",null,null,"VJYIFXVZLXQVHO-UHFFFAOYSA-N"]
[13710,357.20122,"C15H27N5O5","Lys-Asn-Pro",null,59.51582410690908,null,"Peptide(tri-)","Peptides","Basic peptide"]
[13712,357.20122,"C15H27N5O5","E-64",null,12.015960908988074,null,null,"KEGG",null,null,"C01341",{"$nulls":3},"66701-25-5",4729,null,"LTLYEAJONXGNFG-HBNTYKKESA-N"]
[13735,358.08348,"C14H18N2O7S","Miraxanthin-I",null,13.278418531645638,null,null,"KEGG",null,null,"C08554",{"$nulls":3},"5296-79-7",null,null,"KRWNKOCPQBHMPM-CEEUPZOTSA-N"]
[13757,358.14164,"C20H22O6","Columbin",null,6.028937525404299,null,null,"KEGG",null,null,"C09077",{"$nulls":3},"546-97-4",null,null,"AALLCALQGXXWNA-QJNFORGASA-N"]
[13784,358.21441,"C22H30O4","cannabichromenic acid",null,4.401193109087224,null,"Biosynthesis of Secondary Metabolites","Metacyc","cannabinoid biosynthesis",{"$nulls":4},"CPD-7171",{"$nulls":3},"HRHJHXJQMNWQTF-UHFFFAOYSA-M"]
[13802,{"v":358.2508,"d":"358.25080"},"C23H34O3","17beta-Hydroxy-7alpha-methylandrost-4-en-3-one propionate",null,4.867239009037462,null,null,"KEGG",null,null,"C15374",{"$nulls":6},"JGZZOTUMEGZYFB-UXPCPDBYSA-N"]
[13809,358.27192,"C20H38O5","[FA hydroxy(18:0)] 9,13-dihydroxy-10-ethoxy-11-octadecenoic acid",null,4.415263161091224,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050121",{"$nulls":5},"BHDZXVBBVBHNKG-FOCLMDBBSA-N"]
[13830,358.28718,"C24H38O2","Tetracosapentaenoic acid (24:5n-3)",null,4.148603638418348,null,"Lipid Metabolism","HMDB","Alpha Linolenic Acid and Linoleic Acid Metabolism","tbr00592+",null,null,"HMDB06323","CPD-7421"]
[13848,359.14927,"C15H22FN3O6","Capecitabine",null,6.026129943290618,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - other enzymes","tbr00983+C12650","C12650",{"$nulls":3},"154361-50-9",31348,null,"GAGWJHPBXLXJQN-UORFTKCHSA-N"]
[13879,359.26718,"C19H37NO5","2-Hydroxylauroylcarnitine",null,6.288385030625447,null,null,"HMDB",{"$nulls":4},"HMDB13164"]
[13893,360.08452,"C18H16O8","Acerosin",null,5.65603335301405,null,null,"KEGG",null,null,"C09982",{"$nulls":3},"15835-74-2",2382,null,"BTMNGQCCCWTUQH-UHFFFAOYSA-N"]
[13924,360.14674,"C14H24N4O5S","Met-Asn-Pro",null,17.84355686598885,null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[13932,360.15729,"C20H24O6","Antheridiogen-An",null,7.159987458581323,null,null,"KEGG",null,null,"C09062",{"$nulls":3},"34327-25-8",null,null,"MALNZFMESUARAT-HGJZFELWSA-N"]
[13949,{"v":360.1645,"d":"360.16450"},"C14H24N4O7","Pro-Thr-Gly-Ser",null,29.568047626478727,null,"Peptide(tetra-)","Peptides","Polar peptide"]
[13974,360.23006,"C22H32O4","[FA hydroxy(22:0/6:0)] 10R,17S-dihydroxy-docosa-4Z,7Z,11E,13E,15Z,19Z-hexaenoic acid",null,4.498284419833096,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Docosanoids",null,null,"LMFA04000011","HMDB03689",{"$nulls":4},"CRDZYJSQHCXHEG-SFVBTVKNSA-N"]
[14003,361.14264,"C21H19N3O3","indole-3-acetyl-tryptophan",null,5.220913598028085,null,null,"Metacyc",{"$nulls":5},"CPD-11230"]
[14019,361.19613,"C14H27N5O6","Lys-Gln-Ser",null,65.49115100070819,null,"Peptide(tri-)","Peptides","Basic peptide"]
[14042,362.10738,"C12H18N4O9","Asn-Asp-Asp",null,25.846056463911566,null,"Peptide(tri-)","Peptides","Acidic peptide"]
[14044,362.11542,"C22H18O5","[Fv] Isochamanetin",null,4.85088860946837,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140146",{"$nulls":5},"KSBALECVCJXYHU-UHFFFAOYSA-N"]
[14068,362.16239,"C14H26N4O5S","Ile-Cys-Gln",null,{"v":14.122336991793539,"d":"14.12"},null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[14089,362.18015,"C14H26N4O7","Ile-Gly-Ser-Ser",null,22.488525473871345,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[14114,362.22572,"C22H31FO3","9-Fluoro-11beta-hydroxy-16alpha-methylpregn-4-ene-3,20-dione",null,5.53975244055917,null,null,"KEGG",null,null,"C15317",{"$nulls":6},"FCBHFLRFWJSOTB-GAYBOGBZSA-N"]
[14133,362.35487,"C25H46O","[PR trimethyl,methyl,methyl(5:0/15:0)] 2,6,14-trimethyl-6,7-epoxy-10-methylene-9-(3-methylpent-4-enyl)-pentadecane",null,4.140187327525576,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0105010002",{"$nulls":5},"YOCDPWQZFQLBCY-UHFFFAOYSA-N"]
[14159,363.17942,"C18H25N3O5","Phe-Thr-Pro",null,13.529107309040723,null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[14178,363.31373,"C23H41NO2","Terminaline",null,9.168698475911777,null,null,"KEGG",null,null,"C10825",{"$nulls":3},"15112-49-9",null,null,"QTNGLMWAVBOBLJ-RCFZRFIHSA-N"]
[14188,364.10527,"C12H20N4O7S","Ala-Asp-Cys-Gly",null,21.766549017989266,null,"Peptide(tetra-)","Peptides","Acidic peptide"]
[14204,{"v":364.1522,"d":"364.15220"},"C19H24O7","Zexbrevin B",null,5.846271305433034,null,null,"KEGG",null,null,"C09607",{"$nulls":3},"34302-19-7",null,null,"PKPVGZROZJWCTE-GIKWLFIVSA-N"]
[14233,364.22497,"C21H32O5","11beta,17alpha,21-Trihydroxypregnenolone",null,6.861832394730733,null,"Lipids: Sterol lipids","KEGG_HMDB","C21-Steroid hormone metabolism","tbr00140+C05489","C05489",null,"HMDB06760",null,null,733,null,"HAFVWTUQBYRPOB-QGGNSXJXSA-N"]
[14254,{"v":365.1059,"d":"365.10590"},"C18H21O6S","2-Hydroxyestrone sulfate",null,5.874219774613591,null,null,"HMDB",{"$nulls":4},"HMDB12622",null,"1240-04-6"]
[14269,365.18384,"C19H27NO6","Senkirkine",null,12.251931349875914,null,null,"KEGG",null,null,"C10396",{"$nulls":3},"2318-18-5",null,null,"HPDHKHMHQGCNPE-QLJRNOHWSA-N"]
[14283,366.07396,"C20H14O7","Arnottin II",null,5.619084194706434,null,null,"KEGG",null,null,"C12258",{"$nulls":6},"JEHSMJTYFMMHKE-HXUWFJFHSA-N"]
[14314,366.18311,"C23H26O4","2,2-Dimethyl-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-7-ol acetate",null,4.669935848858296,null,null,"KEGG",null,null,"C15053",{"$nulls":6},"NSETTWBXUXKUOF-UHFFFAOYSA-N"]
[14328,366.23704,"C22H32F2O2","2alpha,3alpha-(Difluoromethylene)-5alpha-androstan-17beta-ol acetate",null,4.981641493375741,null,null,"KEGG",null,null,"C15322",{"$nulls":6},"BRZLCOPFROJRBE-WMFBMNODSA-N"]
[14340,366.34978,"C24H46O2","[FA (24:0)] 15E-tetracosenoic acid",null,4.0776050454004595,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030093",{"$nulls":5},"GWHCXVQVJPWHRF-MDZDMXLPSA-N"]
[14373,367.22195,"C17H29N5O4","Leu-Val-His",null,18.245042726047338,null,"Peptide(tri-)","Peptides","Basic peptide"]
[14378,{"v":368.0257,"d":"368.02570"},"C10H13N2O11P","Orotidine 5'-phosphate",null,18.299283133060985,"Trypanocyc_TBR","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism","tbr00240+C01103","C01103",null,"HMDB00218","OROTIDINE-5-PHOSPHATE","2149-82-8",7788,3507,"KYOBSHFOBAOFBF-XVFCMESISA-N"]
[14405,368.16237,"C22H24O5","4,4-Bis[4-(acetyloxy)phenyl]3-hexanone",null,4.632199630470799,null,null,"KEGG",null,null,"C15145",{"$nulls":6},"IKCMGESKFZLMGO-UHFFFAOYSA-N"]
[14423,368.21989,"C20H32O6","[FA oxo,trihydroxy(2:0)] 9-oxo-11R,15S,19R-trihydroxy-5Z,13E-prostadienoic acid",null,5.13284985013914,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Eicosanoids",null,null,"LMFA03010024","HMDB01908",{"$nulls":4},"WTJYDBMHYPQFNJ-ZUVVJKHESA-N"]
[14444,368.32905,"C23H44O3","[FA oxo(23:0)] 3-oxo-tricosanoic acid",null,4.095379336520476,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060146",{"$nulls":5},"RZIUVAXYOUCFAV-UHFFFAOYSA-N"]
[14468,369.15762,"C21H23NO5","(+/-)-Homochelidonine",null,9.305140101047598,null,null,"KEGG",null,null,"C12257",{"$nulls":3},"476-33-5",null,null,"MADYLZJCRKUBIK-RYGJVYDSSA-N"]
[14489,370.00662,"C7H16O13P2","D-Sedoheptulose 1,7-bisphosphate",null,29.55536012759251,"Trypanocyc_TBR","Energy Metabolism","KEGG_Metacyc","Carbon fixation","tbr00710+C00447","C00447",null,null,"D-SEDOHEPTULOSE-1-7-P2","815-91-8",9081,156,"OKHXOUGRECCASI-UHFFFAOYSA-N"]
[14493,370.07351,"C16H20O6P2","BPH-674",null,5.622784422490843,null,null,"Metacyc",{"$nulls":5},"CPD-9929"]
[14518,370.14752,"C14H26O11","Amylose",null,10.83944420199686,null,"Carbohydrate Metabolism","KEGG_HMDB","Starch and sucrose metabolism","tbr00500+C00718","C00718",null,"HMDB03403",null,"9005-82-7",2694,6917,"PTHCMJGKKRQCBF-OLYDTGNASA-N"]
[14535,370.22162,"C17H30N4O5","Ala-Leu-Ala-Pro",null,13.92888579357781,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[14563,{"v":371.0621,"d":"371.06210"},"C19H16N2O2ClS","Y 23684",{"$nulls":4},"KEGG",null,null,"C14838",{"$nulls":3},"118288-67-8",null,null,"WHMCSFWQVGJBGM-UHFFFAOYSA-N"]
[14580,371.21687,"C16H29N5O5","Lys-Gln-Pro",null,51.91561914293757,null,"Peptide(tri-)","Peptides","Basic peptide"]
[14592,372.09977,"C23H16O5","Ohioensin-A",null,5.130906682475274,null,null,"KEGG",null,null,"C09956",{"$nulls":3},"121353-47-7",null,null,"DBGJQYIYUBGFLT-GQIHDASDSA-N"]
[14625,372.20088,"C16H28N4O6","Ala-Val-Pro-Ser",null,18.859137496669195,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[14637,372.23727,"C17H32N4O5","Ala-Leu-Leu-Gly",null,11.227873299535927,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[14658,372.26645,"C24H36O3","[ST Hydroxy(2:0)] 3alpha-Hydroxy-5beta-chola-8,14-dien-24-oic Acid",null,4.974818331813839,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010299",{"$nulls":5},"DENXOSXUENHZPF-DZNCAFJUSA-N"]
[14671,372.26645,"C24H36O3","3-Ethoxyandrosta-3,5-dien-17beta-ol propanoate",null,4.8004625148017075,null,null,"KEGG",null,null,"C15057",{"$nulls":6},"NULCEDVSYYAIBD-CGRIZKAYSA-N"]
[14707,373.19613,"C15H27N5O6","Ile-Asn-Gln",null,{"v":18.262680496886976,"d":"18.26"},null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[14716,373.23252,"C16H31N5O5","Lys-Val-Gln",null,39.70976013260176,null,"Peptide(tri-)","Peptides","Basic peptide"]
[14732,373.33447,"C25H43NO","[FA dimethyl(3:2/20:4)] N-propyl-2,2-dimethyl-5Z,8Z,11Z,14Z-eicosatetraenoyl amine",null,4.159606809115708,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty amides",null,null,"LMFA08020034",{"$nulls":3},365352,null,"DZZYKVXKTJYUPM-AILJCPQKSA-N"]
[14761,374.13655,"C20H22O7","[Fv] 6-C-(3-Hydroxyisopentyl)eriodictyol",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140404",{"$nulls":5},"AUWAYTAMBAVTLA-UHFFFAOYSA-N"]
[14777,374.15769,"C17H26O9","8-Epideoxyloganin",null,7.299055038989264,null,"Lipids: Prenols","KEGG_Lipidmaps","Isoprenoids",null,"C11648","LMPR0102070020",{"$nulls":4},41165,"KMHXLGLJTQHEIM-OBFZKGLGSA-N"]
[14802,374.19138,"C14H26N6O6","Asn-Lys-Gly-Gly",null,82.21719241515262,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[14807,374.19878,"C16H30N4O4S","Lys-Met-Pro",null,32.93797249091136,null,"Peptide(tri-)","Peptides","Basic peptide"]
[14827,374.24571,"C23H34O4","Calcitroicacid",null,5.390789231060125,null,null,"HMDB",{"$nulls":4},"HMDB06472",{"$nulls":4},"MBLYZRMZFUWLOZ-WLWRUGSRSA-N"]
[14846,{"v":374.2821,"d":"374.28210"},"C24H38O3","[ST Hydrox] 3beta-Hydroxy-5alpha-chol-7-en-24-oic Acid",null,4.863535179154583,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010205",{"$nulls":5},"IUJRQVPSTXZBJZ-POTRJLTQSA-N"]
[14872,375.13901,"C13H21N5O8","Asn-Asp-Gln",null,27.125281617874602,null,"Peptide(tri-)","Peptides","Acidic peptide"]
[14891,{"v":375.1754,"d":"375.17540"},"C14H25N5O7","Asn-Val-Gly-Ser",null,26.82980044977157,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[14917,375.31373,"C24H41NO2","7,10,13,16-Docosatetraenoylethanolamine",null,4.228081144962741,null,null,"KEGG_HMDB",null,null,"C13829",null,"HMDB13626",{"$nulls":3},36758,"FMVHVRYFQIXOAF-DOFZRALJSA-N"]
[14941,376.15941,"C14H24N4O8","Asp-Val-Gly-Ser",null,20.583340843446233,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[14955,376.17804,"C15H28N4O5S","Ile-Ala-Ala-Cys",null,13.123765294779448,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[14966,{"v":376.1958,"d":"376.19580"},"C15H28N4O7","Ile-Thr-Gly-Ser",null,20.82910085145459,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[15000,376.29775,"C24H40O3","[ST Hydrox] 6beta-Hydroxy-5alpha-cholan-24-oic Acid",null,4.756712889941131,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010010",{"$nulls":5},"AOZMFMMOEOBOTA-YULDWDGFSA-N"]
[15011,376.29775,"C24H40O3","lithocholate",null,4.773327603360742,null,null,"Metacyc",{"$nulls":5},"CPD-7235"]
[15026,{"v":377.1369,"d":"377.13690"},"C13H23N5O6S","Met-Asn-Asn",null,22.523904530096317,null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[15040,377.17329,"C14H27N5O5S","Ala-Lys-Cys-Gly",null,52.72137928270278,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[15071,378.13868,"C13H22N4O9","Ala-Asp-Ser-Ser",null,30.08816254214136,null,"Peptide(tetra-)","Peptides","Acidic peptide"]
[15085,378.15731,"C14H26N4O6S","Glu-Cys-Lys",null,{"v":32.4813528500932,"d":"32.48"},null,"Peptide(tri-)","Peptides","Basic peptide"]
[15110,{"v":378.2195,"d":"378.21950"},"C25H30O3","17beta-(Benzoyloxy)-B-norandrost-4-en-3-one",null,4.731364234521876,null,null,"KEGG",null,null,"C15000",{"$nulls":6},"CMGONSOWZSKMAU-BKWLFHPQSA-N"]
[15136,378.42255,"C27H54","6-heptacosene",null,4.033025471480253,null,null,"Metacyc",{"$nulls":5},"CPD-7918",{"$nulls":3},"GPUJFECDTCHKHN-ACCUITESSA-N"]
[15155,379.14197,"C22H21NO5","Angoline",null,4.947559887436099,null,null,"KEGG",null,null,"C09336",{"$nulls":3},"21080-31-9",null,null,"LVWAKZBZWYHYCJ-UHFFFAOYSA-N"]
[15162,379.17434,"C18H25N3O6","Phe-Val-Asp",null,10.722573747210227,null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[15180,{"v":380.025,"d":"380.02500"},"C18H15N2OCl3","Econazole",null,5.083781073780351,null,"Xenobiotics Drugs etc","KEGG",null,null,"C08068",{"$nulls":3},"27220-47-9",4754,null,"LEZWWPYKPKIXLL-UHFFFAOYSA-N"]
[15201,380.15433,"C13H24N4O9","Ser-Thr-Ser-Ser",null,40.61009699411396,null,"Peptide(tetra-)","Peptides","Polar peptide"]
[15225,380.20597,"C18H28N4O5","Ala-Pro-Pro-Pro",null,19.41820401991417,null,"Peptide(tetra-)","Peptides","Nonpolar peptide"]
[15250,380.36543,"C25H48O2","[FA (25:1)] 19Z-pentacosenoic acid",null,4.064600043071887,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030421",{"$nulls":5},"BMOOMHHTNKOYPX-SREVYHEPSA-N"]
[15266,{"v":381.1536,"d":"381.15360"},"C17H23N3O7","Glu-Phe-Ser",null,{"v":12.983158271516716,"d":"12.98"},null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[15275,381.16484,"C16H23N5O6","trans-zeatin-7-N-glucoside",null,15.410245585019767,null,null,"Metacyc","cytokinins 7-N-glucoside biosynthesis",{"$nulls":4},"CPD-4612",{"$nulls":3},"HTDHRCLVWUEXIS-SBQJELAYSA-N"]
[15311,382.13103,"C15H28O7P2","2-cis,6-trans-farnesyl diphosphate",null,5.831006399102735,null,null,"KEGG_Metacyc","N-Glycan biosynthesis","tbr00510+C05859","C05859",null,null,"CPD-9444",{"$nulls":3},"JMVSBFJBMXQNJW-PSTDWBAXSA-N"]
[15320,382.14164,"C22H22O6","[Fv Trihydroxy(9:1)] 5,7,3'-Trihydroxy-2'-prenyl-[2'',3'':4',5']furanoflavanone",null,4.968857198886009,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140390",{"$nulls":5},"XCIIBMCUOWUPMJ-SFHVURJKSA-N"]
[15337,{"v":382.2077,"d":"382.20770"},"C15H26N8O4","Ala-Arg-His",null,95.18056255307121,null,"Peptide(tri-)","Peptides","Basic peptide"]
[15369,382.32357,"C27H42O","26,27-dehydrozymosterol",null,4.559256822589002,null,null,"Metacyc",{"$nulls":5},"CPD-12159"]
[15390,383.12634,"C15H21N5O5S","S-tubercidinylhomocysteine",null,25.70390747394502,null,null,"Metacyc",{"$nulls":5},"S-TUBERCIDINYLHOMOCYSTEINE",{"$nulls":3},"VIRPSVXGKGPXDV-NDXSAKOMSA-N"]
[15401,383.14276,"C14H25NO11","beta-D-Galactopyranosyl-(1->3)-N-acetyl-D-galactosamine",null,15.285891270326383,null,null,"KEGG",null,null,"C07278",{"$nulls":3},"20972-29-6",null,null,"HMQPEDMEOBLSQB-UITYFYQISA-N"]
[15415,383.16925,"C17H25N3O7","Thr-Thr-Tyr",null,15.920682593729905,null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[15447,384.13935,"C14H20N6O7","Asn-Asp-His",null,44.5634760393073,null,"Peptide(tri-)","Peptides","Basic peptide"]
[15464,384.23006,"C24H32O4","[ST (2:0/2:0)] 19-norpregn-4-en-20-yn-3beta,17alpha-diol, diacetate",null,5.118872105316935,null,"Xenobiotics Drugs etc","KEGG_Lipidmaps","Steroids",null,"C12724","LMST02030124",null,null,"297-76-7",31580,41878,"ONKUMRGIYFNPJW-KIEAKMPYSA-N"]
[15473,384.23727,"C18H32N4O5","Leu-Val-Gly-Pro",null,12.643968112991574,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[15509,384.35045,"C26H44N2","Buxamine E",null,16.45975971165397,null,null,"KEGG",null,null,"C10795",{"$nulls":3},"14317-17-0",null,null,"UVGUDMTZIJXYDY-XSWJKVCQSA-N"]
[15514,384.36035,"C24H48O3","2-hydroxytetracosanoate",null,4.084346584779187,null,null,"Metacyc",{"$nulls":5},"CPD-8472",{"$nulls":3},"MSUOLNSQHLHDAS-UHFFFAOYSA-M"]
[15538,385.29808,"C25H39NO2","3beta-(1-Pyrrolidinyl)-5alpha-pregnane-11,20-dione",null,8.228492461034087,null,null,"KEGG",null,null,"C15013",{"$nulls":6},"JYBLPRVSUYUPPM-USQBOPSSSA-N"]
[15559,386.13655,"C21H22O7","[Fv Hydrox] 4'-Hydroxychalcone 4'-glucoside",null,5.8710192580800005,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120187",{"$nulls":5},"OWEQIVOUCFSICJ-IZZDOVSWSA-N"]
[15583,386.20932,"C23H30O5","Robustadial A",null,4.506900864760253,null,null,"KEGG",null,null,"C09966",{"$nulls":3},"8813-99-8",null,null,"SULUCYRQUAHFJK-MJDLOBTFSA-N"]
[15604,386.24571,"C24H34O4","[ST Diox] 7,12-Dioxochol-5-en-24-oic Acid",null,4.824117395749334,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010361",{"$nulls":5},"DDOYZZDPPXKMQA-KZMXVWCJSA-N"]
[15622,386.33488,"C27H43F","[ST] (5Z,7E)-(3S)-3-fluoro-9,10-seco-5,7,10(19)-cholestatriene",null,4.298402686264499,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020658",{"$nulls":5},"MDVGYNPTLLBSNB-YRZJJWOYSA-N"]
[15628,386.35487,"C27H46O","5alpha-Cholest-8-en-3beta-ol",null,4.414421934093556,"TBR","Lipid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Biosynthesis of steroids","tbr00100+C03845","C03845","LMST01010096","HMDB06841","CPD-8621","566-97-2",2139,null,"QETLKNDKQOXZRP-XTGBIJOFSA-N"]
[15654,{"v":387.1754,"d":"387.17540"},"C15H25N5O7","Asn-Thr-Gly-Pro",null,30.715778112145703,null,"Peptide(tetra-)","Peptides","Polar peptide"]
[15668,387.21983,"C26H29NO2","alpha-Hydroxytamoxifen",{"$nulls":3},"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - cytochrome P450","tbr00982+C16544","C16544",{"$nulls":3},"97151-02-5",null,null,"BPHFBQJMFWCHGH-QPLCGJKRSA-N"]
[15699,388.13695,"C17H24O10","Geniposide",null,8.895679186722724,null,null,"KEGG",null,null,"C09781",{"$nulls":3},"24512-63-8",null,null,"IBFYXTRXDNAPMM-BVTMAQQCSA-N"]
[15713,388.16746,"C25H24O4","[Fv Hydroxy,methyl,dimethyl(4:2/9:1)] 5-Hydroxy-6-(3-methyl-1,3-butadienyl)-6'',6''-dimethylpyrano[2'',3'':7,8]flavanone",null,4.655682244394691,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140209",{"$nulls":5},"VNAMEPIGUQHBIR-CFGKVWFZSA-N"]
[15744,388.20972,"C19H32O8","[FA methyl(18:0)] methyl 9,12,13,15-bisepidioxy-16-hydroperoxy-10-octadecenoate",null,4.567936034918536,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01040058",{"$nulls":5},"QAMDHRQSVQULEB-UHFFFAOYSA-N"]
[15758,388.23218,"C17H32N4O6","Glu-Ile-Lys",null,{"v":23.26561439994998,"d":"23.27"},null,"Peptide(tri-)","Peptides","Basic peptide"]
[15773,388.26136,"C24H36O4","[ST Diox] 7,12-Dioxo-5beta-cholan-24-oic Acid",null,4.814498669801245,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010140",{"$nulls":5},"WHQYZHCEDYYAAN-CFXISUNGSA-N"]
[15794,388.26136,"C24H36O4","[ST hydroxy(2:0)] 3alpha,12alpha-Dihydroxy-5beta-chola-7,9(11)-dien-24-oic Acid",null,5.2979202153596745,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010400",{"$nulls":5},"MHMJDFLOHGJHIJ-UMNDTTGPSA-N"]
[15804,388.33413,"C26H44O2","[ST (2:0)] (7E)-(1R)-19-nor-9,10-seco-5,7-cholestadiene-1,25-diol",null,4.564001743974119,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020563",{"$nulls":5},"LJMDYVKRZKWSKK-ZMGAXKPASA-N"]
[15839,389.19105,"C15H27N5O7","Ala-Thr-Ala-Gln",null,24.66426103047884,null,"Peptide(tetra-)","Peptides","Polar peptide"]
[15849,389.20228,"C14H27N7O6","Ala-Gly-Ser-Arg",null,63.19503279256433,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[15868,389.32938,"C25H43NO2","[FA dimethyl(21:4)] N-(17,17-dimethyl-5Z,8Z,11Z,14Z-heneicosatetraenoyl)-ethanolamine",null,4.233581140510666,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty amides",null,null,"LMFA08040026",{"$nulls":3},298474,null,"SHINZUYKJSHICY-RYSLWBTDSA-N"]
[15894,390.16919,"C22H22N4O3","Trp-Trp",null,8.192369359881546,null,"Peptide(di-)","Peptides","Hydrophobic peptide",{"$nulls":8},"NQIHMZLGCZNZBN-YLJYHZDGSA-N"]
[15913,390.18311,"C25H26O4","[Fv Hydroxy,dimethyl(9:1)] 7-Hydroxy-6-prenyl-6'',6''-dimethylpyrano[2'',3'':4',3']flavanone",null,4.736541959787276,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140057",{"$nulls":5},"XPMXYEFQBQWMEC-QHCPKHFHSA-N"]
[15938,390.20424,"C22H30O6","Megaphone",null,4.895232044232675,null,null,"KEGG",null,null,"C10690",{"$nulls":3},"64332-37-2",null,null,"JCRROBQLLRCCAV-SQKDIAQBSA-N"]
[15959,390.27701,"C24H38O4","[ST Hydroxy,ox] 3alpha-Hydroxy-12-oxo-5beta-cholan-24-oic Acid",null,4.9268708253981375,null,"Lipids: Sterol lipids","Lipidmaps_HMDB","Bile acids and derivatives",null,null,"LMST04010155","HMDB00328",{"$nulls":3},5317,"CVNYHSDFZXHMMJ-VPUMZWJWSA-N"]
[15963,390.27701,"C24H38O4","[ST Hydroxy,ox] 3alpha-Hydroxy-6-oxo-5alpha-cholan-24-oic Acid",null,4.99215814339445,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010148",{"$nulls":5},"JWZBXKZZDYMDCJ-NYGMMZBPSA-N"]
[15985,390.27701,"C24H38O4","[ST hydrox] 3beta,7alpha-Dihydroxychol-4-en-24-oic Acid",null,5.18746053341029,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010216",{"$nulls":5},"HCXLGXVBNGIUAC-YCBRVCGJSA-N"]
[16008,390.27701,"C24H38O4","[ST Hydroxy,ox] 3alpha-Hydroxy-7-oxo-5alpha-cholan-24-oic Acid",null,4.993637057016837,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010426",{"$nulls":5},"DXOCDBGWDZAYRQ-PMBBHOBUSA-N"]
[16024,391.06069,"C11H21NO10S2","4-hydroxybutylglucosinolate",null,10.903856812247076,null,null,"Metacyc",{"$nulls":5},"CPDQT-274"]
[16053,{"v":391.2067,"d":"391.20670"},"C15H29N5O7","Lys-Thr-Gly-Ser",null,80.57341972698738,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[16058,391.24711,"C21H33N3O4","Ile-Ile-Phe",null,{"v":7.2366297957042764,"d":"7.24"},null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[16095,392.17296,"C15H28N4O6S","Ala-Thr-Val-Cys",null,16.400087012453447,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[16103,392.19071,"C15H28N4O8","Ile-Ser-Ser-Ser",null,23.94761186286836,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[16134,{"v":392.1999,"d":"392.19990"},"C22H29FO5","9alpha-Fluoro-11beta,17alpha,21-trihydroxy-6alpha-methylpregna-1,4- diene-3,20-dione",null,6.233694955315447,null,null,"KEGG",null,null,"C15319",{"$nulls":6},"AWFOJLJWZNBTBX-MJWISQFFSA-N"]
[16148,392.29266,"C24H40O4","Ursodiol",null,5.109910282414324,null,"Lipids: Sterol lipids","KEGG_Metacyc_Lipidmaps_HMDB","Bile acids and derivatives",null,"C07880","LMST04010033","HMDB00946","CPD-10534","128-13-2",9907,2982,"RUDATBOHQWOJDD-UZVSRGJWSA-N"]
[16160,392.29266,"C24H40O4","[ST hydrox] 7beta,12alpha-Dihydroxy-5beta-cholan-24-oic Acid",null,5.063831572447041,null,"Lipids: Sterol lipids","Lipidmaps_HMDB","Bile acids and derivatives",null,null,"LMST04010051","HMDB02451",{"$nulls":3},6685,"ZHCAAZIHTDCFJX-BJMHMCHXSA-N"]
[16177,392.29266,"C24H40O4","[ST hydrox] 3alpha,12alpha-Dihydroxy-5beta-cholan-24-oic Acid",null,5.087081568789005,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010040",{"$nulls":3},28834,null,"KXGVEGMKQFWNSR-LLQZFEROSA-N"]
[16198,392.36543,"C26H48O2","[FA (26:2)] 17,20-hexacosadienoic acid",null,4.063217211651793,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030133",{"$nulls":5},"LXCFWFXRQOXBHW-AVQMFFATSA-N"]
[16225,393.18999,"C19H27N3O6","Ile-Asp-Phe",null,{"v":9.515781989722187,"d":"9.52"},null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[16243,394.11583,"C13H22N4O8S","Glu-Cys-Gly-Ser",null,22.320281063193708,null,"Peptide(tetra-)","Peptides","Acidic peptide"]
[16270,394.18523,"C18H26N4O6","Val-Asn-Tyr",null,13.259035772922346,null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[16292,394.28718,"C27H38O2","[ST (4:0/2:0)] (5Z,7E)-(3S)-9,10-seco-5,7,10(19),16-cholestatetraen-23-yne-3,25-diol",null,4.730843559624296,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020091",{"$nulls":5},"ZBBMFEWVLJKYSU-JQJQXOMGSA-N"]
[16296,394.32357,"C28H42O","Ergosta-5,7,22,24(28)-tetraen-3beta-ol",null,4.547284617751351,"TBR","Lipid Metabolism","KEGG_Metacyc","Biosynthesis of steroids","tbr00100+C05440","C05440",null,null,"57222428-ERGOSTATETRAENOL",null,4824,3510,"SQFQJKZSFOZDJY-UDHQOCSDSA-N"]
[16317,395.16925,"C18H25N3O7","Val-Asp-Tyr",null,11.324563815982899,null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[16342,396.15729,"C23H24O6","[Fv Dimethyl,hydroxy,trimethox] 6'',6''-Dimethylpyrano[2'',3'':4',3']-2'-hydroxy-3,4,5'-trimethoxychalcone",null,4.745704638470312,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120142",{"$nulls":5},"SPRVETRFINSEAB-SOFGYWHQSA-N"]
[16361,396.19686,"C13H28N6O8","Zwittermicin A",null,188.12221791950225,null,null,"KEGG",null,null,"C15726",{"$nulls":3},"155547-95-8",null,null,"FYIPKJHNWFVEIR-FXQWNPMTSA-N"]
[16387,396.30283,"C27H40O2","delta-Tocotrienol",null,4.232149790477826,null,null,"KEGG",null,null,"C14156",{"$nulls":3},"25612-39-9",null,null,"ODADKLYLWWCHNB-LDYBVBFYSA-N"]
[16406,396.39673,"C26H52O2","[FA trimethyl(23:0)] 3,13,19-trimethyl-tricosanoic acid",null,4.062867021089921,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020022",{"$nulls":5},"GDZJBTPONREEGO-UHFFFAOYSA-N"]
[16412,{"v":397.1056,"d":"397.10560"},"C15H20N5O6S","S-Adenosyl-4-methylthio-2-oxobutanoate",null,21.020235345296236,null,"Metabolism of Cofactors and Vitamins","KEGG_Metacyc","biotin biosynthesis III __ biotin biosynthesis II __ biotin biosynthesis I",null,"C04425",null,null,"S-ADENOSYL-4-METHYLTHIO-2-OXOBUTANOATE",null,8944,3518,"UOKVQQMBGVMXPU-CJPDYEHRSA-O"]
[16445,397.31921,"C23H43NO4","trans-Hexadec-2-enoylcarnitine",null,4.778275684612625,null,null,"HMDB",{"$nulls":4},"HMDB06317",{"$nulls":4},"SOYNLLDADLOGAM-ISLYRVAYSA-N"]
[16457,{"v":398.1114,"d":"398.11140"},"C20H18N2O7","4-Dedimethyl-6-dehydro-anhydrotetracycline",null,14.575428273398796,null,"Biosynthesis of Secondary Metabolites","KEGG_Lipidmaps","Tetracycline biosynthesis__Biosynthesis of type II polyketide products","tbr00253+C06654","C06654","LMPK07000008",{"$nulls":4},41029,"INUFQOJZVFLXMQ-RQHCSDSKSA-N"]
[16471,398.18015,"C17H26N4O7","Ala-Asp-Pro-Pro",null,19.670669455988033,null,"Peptide(tetra-)","Peptides","Acidic peptide"]
[16502,398.31848,"C27H42O2","[ST hydroxy(3:0)] (8S)-3-hydroxy-9,10-seco-1,3,5(10)-cholestatrien-9-one",null,4.251644501771865,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020157",{"$nulls":3},603968,null,"OZROZYIBIZOAQQ-DLBXBJKMSA-N"]
[16527,398.35487,"C28H46O","[ST methyl(3:0)] (5Z,7E,10E)-(3S)-19-methyl-9,10-seco-5,7,10(19)-cholestatrien-3-ol",null,4.34497328664159,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020334",{"$nulls":5},"GIRFRBWCDSDWHK-CNYYUQMWSA-N"]
[16536,398.35487,"C28H46O","campest-5-en-3-one",null,4.355578772565069,null,null,"Metacyc",{"$nulls":5},"CPD-3941",{"$nulls":3},"ATIPVUGMJZAJPC-PHOXBLGLSA-N"]
[16552,399.14641,"C17H25N3O6S","Met-Ser-Tyr",null,12.271915643739824,null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[16580,400.11582,"C21H20O8","alpha-Peltatin",null,5.5,null,null,"KEGG_Metacyc",null,null,"C10729",null,null,"CPD-8960","568-53-6",null,null,"JGGWNGRBXJWAOC-HKJPBSJPSA-N"]
[16600,400.17804,"C17H28N4O5S","Met-Gly-Pro-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[16606,{"v":400.1958,"d":"400.19580"},"C17H28N4O7","Glu-Val-Gly-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[16625,400.26857,"C19H36N4O5","Ile-Leu-Val-Gly",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[16646,400.33413,"C27H44O2","[ST (2:0)] (5Z,7E)-(1S,3R)-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020231",{"$nulls":5},"OFHCOWSQAMBJIW-AVJTYSNKSA-N"]
[16671,400.33413,"C27H44O2","1&alpha;-hydroxyvitamin D3",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD-10582"]
[16695,400.38175,"C27H48N2","Cycloprotobuxine C",null,6,null,null,"KEGG",null,null,"C10799",{"$nulls":3},"1936-70-5",null,null,"PLKVWYPBRRRIQG-QGSMACLHSA-N"]
[16716,401.22743,"C17H31N5O6","Lys-Thr-Gly-Pro",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[16740,402.11034,"C24H18O6","[Fv hydrox] 8-p-Coumaroyl-3,4-dihydro-5,7-dihydroxy-4-phenylcoumarin",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120258",{"$nulls":5},"FWYBHSPKZODKKZ-DHZHZOJOSA-N"]
[16742,402.11034,"C24H18O6","[Fv hydroxy,hydroxy(4:0/2:0/2:0)] 3,4,7,8-Tetrahydro-5-hydroxy-8-(4-hydroxyphenyl)-4-phenyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-2,6-dione",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140305",{"$nulls":5},"BQCMJSOAYSMFJF-UHFFFAOYSA-N"]
[16765,402.19369,"C17H30N4O5S","Ala-Leu-Cys-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[16790,402.24062,"C24H34O5","[ST Triox] 3,7,12-Trioxo-5beta-cholan-24-oic Acid",null,5.5,null,"Xenobiotics Drugs etc","KEGG_Lipidmaps","Bile acids and derivatives",null,"C13154","LMST04010106",null,null,"81-23-2",31459,null,"OHXPGWPVLFPUSM-KLRNGDHRSA-N"]
[16807,402.24783,"C18H34N4O6","Ile-Ile-Gly-Thr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[16840,402.34978,"C27H46O2","2-Methyl-6-phytylquinol",null,5.5,"TBR","Lipid Metabolism","KEGG_Metacyc","Biosynthesis of steroids","tbr00100+C15882","C15882",null,null,"MPBQ",{"$nulls":3},"GTWCNYRFOZKWTL-XQNSMLJCSA-N"]
[16846,402.34978,"C27H46O2","[ST (2:0)] cholest-(25R)-5-en-3beta,26-diol",null,5,null,"Lipids: Sterol lipids","Lipidmaps_HMDB","Sterols",null,null,"LMST01010088","HMDB02103",null,null,387060,null,"FYHRJWMENCALJY-YSQMORBQSA-N"]
[16860,402.38617,"C28H50O","[ST methy] 4alpha-methyl-5alpha-cholestan-3beta-ol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Sterols",null,null,"LMST01010139",{"$nulls":5},"AMNBDMZNFAQUHN-MDMGDRNYSA-N"]
[16891,{"v":403.2067,"d":"403.20670"},"C16H29N5O7","Ala-Val-Gln-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[16905,403.24308,"C17H33N5O6","Ala-Lys-Val-Ser",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[16930,404.14712,"C21H24O8","[Fv methoxy(6:0/9:1)] 5,6,7,3',4',5'-Hexamethoxyflavanone",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140639",{"$nulls":5},"CYJWWPSCJSSHJX-UHFFFAOYSA-N"]
[16956,404.18351,"C22H28O7","Eupatocunin",null,5.5,null,null,"KEGG",null,null,"C09437",{"$nulls":3},"33853-87-1",null,null,"JWMHJIFDEKQJQY-RQTLWOOHSA-N"]
[16975,404.20597,"C20H28N4O5","Leu-Trp-Ser",null,10,null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[16982,404.20934,"C17H32N4O5S","Ile-Leu-Cys-Gly",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[17004,404.25627,"C24H36O5","[ST hydroxy,ox] 6beta,12alpha-Dihydroxy-3-oxochol-4-en-24-oic Acid",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010271",{"$nulls":5},"NPSKJGGJEGVABO-PVWAIWJUSA-N"]
[17027,{"v":404.3443,"d":"404.34430"},"C30H44","[PR] 4,4'-Diapo-zeta-carotene",null,5,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR01070142",{"$nulls":5},"JJMKRPXUHIPSAW-ZOKJSSERSA-N"]
[17049,405.16483,"C18H23N5O6","Ser-Trp-Gly-Gly",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[17070,405.20459,"C16H31N5O5S","Lys-Met-Gln",null,21,null,"Peptide(tri-)","Peptides","Basic peptide"]
[17092,406.05093,"C14H10N6O9","2,2',6,6'-Tetranitro-4,4'-azoxytoluene",null,7,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Trinitrotoluene degradation","tbr00633+C16413","C16413",{"$nulls":3},"51857-25-1",null,null,"JZBHIQAXJAFHNP-NXVVXOECSA-N"]
[17099,406.12707,"C13H22N6O7S","Asn-Asn-Cys-Gly",null,16,null,"Peptide(tetra-)","Peptides","Polar peptide"]
[17118,406.16998,"C15H26N4O9","Ala-Thr-Thr-Asp",null,15,null,"Peptide(tetra-)","Peptides","Acidic peptide"]
[17144,406.17802,"C25H26O5","Mammeisin",null,5.5,null,null,"KEGG",null,null,"C09275",{"$nulls":3},"18483-64-2",null,null,"JIFOADIANOIMSK-UHFFFAOYSA-N"]
[17163,406.20049,"C23H26N4O3","Argentine",{"$nulls":4},"KEGG",null,null,"C10753",{"$nulls":3},"37551-61-4",null,null,"AILDTIZEPVHXBF-UHFFFAOYSA-N"]
[17189,406.27192,"C24H38O5","3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate",null,5.5,null,null,"KEGG_Metacyc",null,null,"C01292",null,null,"CPD-345",null,1703,null,"MIHNUBCEFJLAGN-FPKQAUSASA-N"]
[17194,406.27192,"C24H38O5","[ST hydroxy,ox] 3alpha,6alpha-Dihydroxy-7-oxo-5beta-cholan-24-oic Acid",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010173",{"$nulls":5},"NYMYNCFPAHUJJK-XBTSAHOMSA-N"]
[17228,406.27192,"C24H38O5","[ST hydroxy,ox] 3alpha,7alpha-Dihydroxy-22-oxo-5beta-cholan-24-oic Acid",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010439",{"$nulls":5},"OAJVQGBCWPOQGC-QRLOVJHUSA-N"]
[17239,406.41747,"C28H54O","5-octacosenal",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD-7913",{"$nulls":3},"CTMMTALUGHTGDP-WCWDXBQESA-N"]
[17267,407.21687,"C19H29N5O5","Lys-Phe-Asn",null,21,null,"Peptide(tri-)","Peptides","Basic peptide"]
[17284,{"v":408.0423,"d":"408.04230"},"C14H18NO9S2","Glucotropeolin",{"$nulls":4},"KEGG_Metacyc",null,null,"C02153",null,null,"GLUCOTROPEOLIN","499-26-3",5425,null,"QQGLQYQXUKHWPX-LPUQOGTASA-N"]
[17293,408.13148,"C14H24N4O8S","Glu-Thr-Cys-Gly",null,15,null,"Peptide(tetra-)","Peptides","Acidic peptide"]
[17309,{"v":408.1645,"d":"408.16450"},"C18H24N4O7","Glu-Phe-Gly-Gly",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[17334,408.19367,"C25H28O5","[Fv] Kuwanol D",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120120",{"$nulls":5},"ARIUOJMONLRTJR-NNVJOTTFSA-N"]
[17358,408.20088,"C19H28N4O6","Ala-Val-Gly-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[17379,408.28757,"C24H40O5","Cholate",null,5,"TBR","Lipids: Sterol lipids","KEGG_Metacyc_Lipidmaps_HMDB","Bile acid biosynthesis","tbr00120+C00695","C00695","LMST04010001","HMDB00619","CHOLATE","81-25-4",1694,206,"BHQCQFFYRZLCQQ-OELDTZBJSA-N"]
[17403,408.28757,"C24H40O5","[ST Trihydrox] 3beta,6beta,7alpha-Trihydroxy-5beta-cholan-24-oic Acid",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010070",{"$nulls":5},"DKPMWHFRUGMUKF-HJNWHKLXSA-N"]
[17408,408.28757,"C24H40O5","[ST Trihydrox] 3alpha,6beta,7beta-Trihydroxy-5alpha-cholan-24-oic Acid",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010075",{"$nulls":5},"DKPMWHFRUGMUKF-HPGNVJJPSA-N"]
[17429,408.28757,"C24H40O5","[ST Trihydrox] 3beta,9alpha,11beta-Trihydroxy-5beta-cholan-24-oic Acid",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010105",{"$nulls":5},"IGSFPMNAJAGINF-MODUEDPSSA-N"]
[17453,408.28757,"C24H40O5","[ST Trihydrox] 3alpha,7alpha,17alpha-Trihydroxy-5beta-cholan-24-oic Acid",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010414",{"$nulls":5},"JSIQROACCRQDKK-GUDITCNYSA-N"]
[17474,{"v":408.4695,"d":"408.46950"},"C29H60","Nonacosane",null,5,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Hydrocarbons",null,"C08384","LMFA11000005",null,"CPD-7940","630-03-5",7613,36773,"IGGUPRCHHJZPBS-UHFFFAOYSA-N"]
[17494,409.20353,"C20H31N3O4S","Leu-Met-Phe",null,10,null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[17523,410.13655,"C23H22O7","[Fv] Pongapinone A",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120391",{"$nulls":5},"CHMQLCYFVBURMW-GDNBJRDFSA-N"]
[17539,410.17294,"C24H26O6","Mangostin",null,5.5,null,null,"KEGG",null,null,"C10080",{"$nulls":3},"6147-11-01",null,null,"GNRIZKKCNOBBMO-UHFFFAOYSA-N"]
[17548,410.19138,"C17H26N6O6","His-Thr-Gly-Pro",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[17565,410.23046,"C22H34O7","Coleonol",null,5.5,null,"Xenobiotics Drugs etc","KEGG",null,null,"C09076",{"$nulls":3},"66575-29-9",null,null,"OHCQJHSOBUTRHG-KGGHGJDLSA-N"]
[17593,410.39125,"C30H50","Squalene",null,5.5,"Trypanocyc_TBR","Lipid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Biosynthesis of steroids__Terpenoid biosynthesis","tbr00100+C00751","C00751","LMPR0106010002","HMDB00256","SQUALENE","111-02-4",9245,41267,"YYGNTYWPHWGJRM-AAJYLUCBSA-N"]
[17618,411.18279,"C19H29N3O5S","Met-Val-Tyr",null,10,null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[17630,411.23859,"C18H38NO7P","[PC acetyl(8:2)] 1-octyl-2-acetyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01020129",{"$nulls":5},"GNSZJQDOCBSIJN-GOSISDBHSA-N"]
[17643,411.40937,"C27H41D7O2","[ST (2:0)] cholestan-3beta,6alpha-diol(d7)",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Sterols",null,null,"LMST01010007",{"$nulls":5},"PMWTYEQRXYIMND-DNWVLYPESA-N"]
[17669,412.18993,"C25H24N4O2","GF 109203X",null,6,null,null,"KEGG",null,null,"C11238",{"$nulls":3},"133052-90-1",null,null,"QMGUOJYZJKLOLH-UHFFFAOYSA-N"]
[17688,412.26857,"C20H36N4O5","Ala-Ile-Ile-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[17714,412.35526,"C25H48O4","MG(0:0/22:1(13Z)/0:0)",null,5,null,"Lipids: Glycerolipids","HMDB","Monoradylglycerols",{"$nulls":3},"HMDB11552",{"$nulls":4},"TZDOBCZHGBGJLS-KTKRTIGZSA-N"]
[17733,412.37052,"C29H48O","[ST ethyl(2:0)] 24-ethylcholesta-5,24-dien-3beta-ol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Sterols",null,null,"LMST01040131",{"$nulls":5},"YYLFLRIUDMIWTD-VEVYEIKRSA-N"]
[17758,413.16206,"C18H27N3O6S","Met-Thr-Tyr",null,10,null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[17760,{"v":413.1659,"d":"413.16590"},"C15H23N7O7","Asn-Gly-Ser-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[17783,413.98602,"C18H14Cl4N2O","miconazole",null,6,null,null,"KEGG_Metacyc",null,null,"D00416",null,null,"CPD-4501",null,6923,null,"BYBLEWFAAKGYCD-UHFFFAOYSA-N"]
[17805,414.17506,"C17H26N4O8","Asp-Pro-Pro-Ser",null,15,null,"Peptide(tetra-)","Peptides","Acidic peptide"]
[17828,414.22537,"C21H34O8","[FA methyl(20:3)] methyl 6,8-epidioxy-5,15-dihydroperoxy-9,11,13-eicosatrienoate",null,5,null,"Lipids: Fatty Acyls","Lipidmaps","Eicosanoids",null,null,"LMFA03050014",{"$nulls":5},"AWZPWRYFAAHRSV-NABOWOGOSA-N"]
[17850,{"v":414.3134,"d":"414.31340"},"C27H42O3","[ST hydroxy(3:0)] (6Z)-(3S)-3,25-dihydroxy-9,10-seco-5(10),6,8-cholestatrien-1-one",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020165",{"$nulls":5},"FKHXIOLWTIFLGY-CFOFIPSRSA-N"]
[17857,{"v":414.3134,"d":"414.31340"},"C27H42O3","[ST (4:0/3:0)] (5Z,7E,22E)-(1S,3R)-9,10-seco-5,7,10(19),22-cholestatetraene-1,3,25-triol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020172",{"$nulls":5},"PVMSHKLGXLTEAP-VPJXIOEYSA-N"]
[17878,414.34978,"C28H46O2","4&alpha;-formyl-5&alpha;-cholesta-8-en-3&beta;-ol",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD-8618"]
[17915,415.18557,"C20H25N5O5","Pro-Tyr-His",null,21,null,"Peptide(tri-)","Peptides","Basic peptide"]
[17927,415.24308,"C18H33N5O6","Ala-Val-Val-Gln",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[17941,415.27947,"C19H37N5O5","Ala-Lys-Val-Val",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[17972,416.16238,"C26H24O5","Calophyllolide",null,5.5,null,null,"KEGG",null,null,"C09158",{"$nulls":3},"548-27-6",null,null,"PMBLOLOJQZPEND-GIDUJCDVSA-N"]
[17986,416.20213,"C24H32O4S","Spironolactone",null,5.5,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07310",{"$nulls":3},"52-01-7",9241,2481,"LXMSZDCAJNLERA-ZHYRCANASA-N"]
[17997,{"v":416.2271,"d":"416.22710"},"C18H32N4O7","Ala-Leu-Val-Asp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[18025,416.26348,"C19H36N4O6","Thr-Val-Val-Val",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[18042,416.32905,"C27H44O3","[ST (3:0)] (7E)-(3S,6S)-6-hydroperoxy-9,10-seco-4,7,10(19)-cholestatrien-3-ol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020253",{"$nulls":5},"OKWXSBKIQMWBRN-HLSOVJLGSA-N"]
[18067,416.32905,"C27H44O3","[ST hydrox] 7alpha,26-dihydroxycholest-4-en-3-one",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04030147",{"$nulls":5},"KVJVJJWIEXCECB-MKCVRQPTSA-N"]
[18090,416.40182,"C29H52O","[ST dimethy] 23R,24R-dimethylcholestan-3b-ol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Sterols",null,null,"LMST01030141",{"$nulls":5},"KTGGCSVZUGUIFS-XQRCNBCUSA-N"]
[18092,416.40182,"C29H52O","[ST Dimethy] 23S,24R-Dimethylcholestan-3beta-ol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Sterols",null,null,"LMST01030147",{"$nulls":5},"KTGGCSVZUGUIFS-KNFGFYIMSA-N"]
[18116,{"v":417.1972,"d":"417.19720"},"C15H27N7O7","Glu-Arg-Asn",null,{"v":21,"d":"21.00"},null,"Peptide(tri-)","Peptides","Basic peptide"]
[18137,417.24482,"C15H31N9O5","Ser-Arg-Arg",null,21,null,"Peptide(tri-)","Peptides","Basic peptide"]
[18161,418.12638,"C21H22O9","[Fv Trihydrox] 4,2',3'-Trihydroxychalcone 4-O-glucoside",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120191",{"$nulls":5},"FCARTXFTNXJKAO-BNNHGEFNSA-N"]
[18186,418.16998,"C16H26N4O9","Glu-Val-Asp-Gly",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[18207,418.20636,"C17H30N4O8","Ala-Glu-Ile-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[18226,418.23554,"C24H34O6","Phyllanthin",null,5.5,null,null,"KEGG",null,null,"C10746",{"$nulls":3},"10351-88-9",null,null,"KFLQGJQSLUYUBF-WOJBJXKFSA-N"]
[18232,{"v":418.2409,"d":"418.24090"},"C30H30N2","4,4'-(Diphenylethenylidene)bis[N,N-dimethylbenzenamine]",null,6,null,null,"KEGG",null,null,"C15021",{"$nulls":6},"DRQOAICHSPZZQO-UHFFFAOYSA-N"]
[18252,418.30831,"C26H42O4","[ST (3:0)] (5Z,7E)-(1S,3R,20R)-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020061",{"$nulls":5},"DTXXSJZBSTYZKE-CHKZDQNGSA-N"]
[18281,{"v":418.3447,"d":"418.34470"},"C27H46O3","[ST (3:0)] cholest-5-en-3beta,24S,25-triol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Sterols",null,null,"LMST01010128",{"$nulls":5},"OFNJCHBCBBSWHW-ABBSENGZSA-N"]
[18297,{"v":418.3447,"d":"418.34470"},"C27H46O3","[ST (3:0)] Cholest-4-ene-3alpha,7alpha,12alpha-triol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04030137",{"$nulls":5},"PXIFVSWUTGBNSL-JIANBJTOSA-N"]
[18326,419.18385,"C16H29N5O6S","Ala-Val-Cys-Gln",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[18331,419.19509,"C15H29N7O5S","Met-Asn-Arg",null,21,null,"Peptide(tri-)","Peptides","Basic peptide"]
[18362,419.96239,"C6H15O15P3","D-myo-inositol (1,2,3) trisphosphate",{"$nulls":4},"Metacyc","phytate degradation II __ phytate degradation I",{"$nulls":4},"CPD-6745",{"$nulls":3},"GKDKOMAJZATYAY-QWBQGLJISA-H"]
[18376,420.14272,"C14H24N6O7S","Ala-Asn-Asn-Cys",null,16,null,"Peptide(tetra-)","Peptides","Polar peptide"]
[18388,420.15729,"C25H24O6","Pomiferin",null,5.5,null,null,"KEGG",null,null,"C10519",{"$nulls":3},"572-03-2",null,null,"GHCZYXUOYFOXIP-UHFFFAOYSA-N"]
[18421,420.19482,"C23H29FO6","9alpha-Fluoro-11beta,17alpha,21-trihydroxypregna-1,4-diene-3,20- dione 21-acetate",null,5.5,null,"Xenobiotics Drugs etc","KEGG",null,null,"C14636",{"$nulls":3},"338-98-7",null,null,"ZOCUOMKMBMEYQV-GSLJADNHSA-N"]
[18427,420.20426,"C17H32N4O6S","Cys-Leu-Val-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[18446,420.32037,"C27H42F2O","[ST (3:0/3:0)] (5E,7E)-(3S)-4,4-difluoro-9,10-seco-5,7,10(19)-cholestatrien-3-ol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020134",{"$nulls":5},"AIWQAWSDAARVAO-MSTSCONQSA-N"]
[18471,421.03779,"C15H14F3N3O4S2","Bendroflumethiazide",null,5.5,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07758",{"$nulls":3},"73-48-3",3013,1260,"HDWIHXWEUNVBIY-UHFFFAOYSA-N"]
[18492,421.19613,"C19H27N5O6","Phe-Gln-Gln",null,10,null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[18516,422.08492,"C19H18O11","Norswertianolin",null,5.5,null,null,"KEGG",null,null,"C10089",{"$nulls":3},"54954-12-0",null,null,"MYWLBRTZOYHDOU-FJMCMGCSSA-N"]
[18537,422.14713,"C15H26N4O8S","Glu-Thr-Ala-Cys",null,15,null,"Peptide(tetra-)","Peptides","Acidic peptide"]
[18561,422.17294,"C25H26O6","[Fv Trihydroxy,dimethyl(9:1)] (2S)-5,3',4'-Trihydroxy-8-prenyl-6'',6''-dimethylpyrano[2'',3'':7,6]flavanone",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140425",{"$nulls":5},"MUADCOGGQPLCBH-FQEVSTJZSA-N"]
[18563,422.17294,"C25H26O6","[Fv] Cudraflavanone A",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140508",{"$nulls":5},"XPMCEWWRVJLSLM-UHFFFAOYSA-N"]
[18590,422.20932,"C26H30O5","[Fv trihydroxy,methoxy(-1:0)] 3',5'-Diprenyl-4,2',4'-trihydroxy-6-methoxychalcone",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120296",{"$nulls":3},567418,null,"HOTYOZVURUOVTK-XNTDXEJSSA-N"]
[18611,422.22777,"C19H30N6O5","Phe-Thr-Arg",null,21,null,"Peptide(tri-)","Peptides","Basic peptide"]
[18628,422.27972,"C21H43O6P","DHAP(18:0e)",null,6,null,null,"HMDB",{"$nulls":4},"HMDB11142",{"$nulls":4},"DSLZSTBYLRGPIK-UHFFFAOYSA-N"]
[18656,{"v":423.1754,"d":"423.17540"},"C18H25N5O7","Asn-Gln-Tyr",null,10,null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[18673,423.33487,"C25H45NO4","Linoelaidylcarnitine",null,7.5,null,null,"HMDB",{"$nulls":4},"HMDB06461",{"$nulls":4},"MJLXQSQYKZWZCB-OKLKQMLOSA-N"]
[18685,424.13695,"C20H24O10","Ginkgolide B",null,5,null,"Lipids: Prenols","KEGG_Lipidmaps","Isoprenoids",null,"C07602","LMPR0104540002",null,null,"15291-77-7",null,41245,"SQOJOAFXDQDRGF-NNGCZKEZSA-N"]
[18699,424.15941,"C18H24N4O8","Glu-Asn-Tyr",null,{"v":10,"d":"10.00"},null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[18730,424.18859,"C25H28O6","[Fv] Gancaonin E",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140402",{"$nulls":5},"HCBKENVWCDLQOA-UHFFFAOYSA-N"]
[18755,{"v":424.1958,"d":"424.19580"},"C19H28N4O7","Ser-Val-Gly-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[18764,424.22497,"C26H32O5","[Fv] Adunctin E",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120509",{"$nulls":5},"OQZVJZANQOAJDB-DHGXCEOKSA-N"]
[18780,424.28249,"C24H40O6","[ST hydroxy(4:0)] 1beta,3alpha,7alpha,12alpha-Tetrahydroxy-5beta-cholan-24-oic Acid",null,5,null,"Lipids: Sterol lipids","Lipidmaps_HMDB","Bile acids and derivatives",null,null,"LMST04010114","HMDB00307",{"$nulls":3},5296,"UYVVLXVBEQAATF-WAIVXGPNSA-N"]
[18809,424.37052,"C30H48O","[PR (2:0)] (+)-cycloarta-7,24-dien-3beta-ol",null,5,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0106060002"]
[18825,425.21352,"C16H27N9O5","Asn-Arg-His",null,21,null,"Peptide(tri-)","Peptides","Basic peptide"]
[18848,425.35049,"C25H47NO4","Elaidiccarnitine",null,7.5,null,null,"HMDB",{"$nulls":4},"HMDB06464",{"$nulls":4},"IPOLTUVFXFHAHI-OUKQBFOZSA-N"]
[18870,426.16854,"C17H26N6O5S","Ala-Cys-Pro-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[18875,{"v":426.1863,"d":"426.18630"},"C17H26N6O7","Glu-Ala-Ala-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[18900,426.27701,"C27H38O4","[ST hydroxy(4:0)] (5Z,7E)-(1S,3R,23S)-1,3-dihydroxy-9,10-seco-5,7,10(19),25(27)-cholestatetraeno-26,23-lactone",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020599",{"$nulls":3},461682,null,"SAODSJHDCZTVAT-CZADFQNYSA-N"]
[18916,426.38617,"C30H50O","alpha-Amyrin",null,5,null,"Lipids: Prenols","KEGG_Metacyc_Lipidmaps","Isoprenoids",null,"C08615","LMPR0106170001",null,"CPD-8250","638-95-9",544195,null,"FSLPMRQHCOLESF-SFMCKYFRSA-N"]
[18939,426.38617,"C30H50O","[ST] Lanost-9(11)-3beta-ol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Sterols",null,null,"LMST01010142",{"$nulls":5},"MLVSYGCURCOSKP-GEYMARGWSA-N"]
[18965,427.15658,"C22H25N3O4S","Moricizine",null,6,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07743",{"$nulls":3},"31883-05-3",null,1345,"FUBVWMNBEHXPSU-UHFFFAOYSA-N"]
[18984,427.29339,"C23H41NO6","[FA hydroxy,trihydroxy(3:0/2:0)] N-(1,3-dihydroxypropan-2-yl)-9S,11R,15S-trihydroxy-5Z,13E-prostadienoyl amine",null,5,null,"Lipids: Fatty Acyls","Lipidmaps","Eicosanoids",null,null,"LMFA03010193",{"$nulls":5},"IRAOUIWKWHBHDC-GKUWGJHRSA-N"]
[18994,{"v":428.1238,"d":"428.12380"},"C20H25O8Cl","Eupachloroxin",null,5.5,null,null,"KEGG",null,null,"C09425",{"$nulls":3},"20071-52-7",null,null,"ZKXZLEVGQXDZEP-ZDHOEGKISA-N"]
[19014,428.20195,"C17H28N6O7","Ala-Asn-Gln-Pro",null,16,null,"Peptide(tetra-)","Peptides","Polar peptide"]
[19048,428.29987,"C21H40N4O5","Ile-Val-Val-Val",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[19059,428.32905,"C28H44O3","[ST (4:0/3:0)] (5Z,7E,22E)-(1S,3R)-9,10-seco-5,7,10(19),22-ergostatetraene-1,3,25-triol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03010040",{"$nulls":5},"ZGLHBRQAEXKACO-XJRQOBMKSA-N"]
[19074,428.32905,"C28H44O3","[ST methyl(4:0/3:0)] (5Z,7E,22E)-(1S,3R)-26-methyl-9,10-seco-5,7,10(19),22-cholestatetraene-1,3,25-triol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020325"]
[19108,{"v":429.1682,"d":"429.16820"},"C17H27N5O6S","Asn-Cys-Pro-Pro",null,16,null,"Peptide(tetra-)","Peptides","Polar peptide"]
[19119,429.22235,"C18H31N5O7","Asn-Thr-Val-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[19133,429.25873,"C19H35N5O6","Lys-Val-Pro-Ser",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[19158,430.12638,"C22H22O9","[Fv Trihydroxy,methy] 4,6,4'-Trihydroxy-7-methylaurone 4-rhamnoside",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12130026",{"$nulls":5},"QHCYSTGSLGXKMF-NVFDGEQYSA-N"]
[19184,{"v":430.2176,"d":"430.21760"},"C17H30N6O7","Asn-Leu-Gln-Gly",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[19203,430.24275,"C19H34N4O7","Ile-Thr-Thr-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[19210,430.25398,"C18H34N6O6","Asn-Leu-Lys-Gly",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[19228,430.30831,"C27H42O4","[ST (3:0)] (5Z,7E)-(1S,3R,24R,25R)-25,26-epoxy-9,10-seco-5,7,10(19)-cholestatriene-1,3,24-triol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020181",{"$nulls":3},184871,null,"FMKUQGFLXWBDRU-MKUSHMBISA-N"]
[19249,{"v":430.3447,"d":"430.34470"},"C28H46O3","[ST methoxy(2:0)] (5Z,7E)-(1S,3R)-25-methoxy-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020330",{"$nulls":5},"ICPMHSLBQQJIAE-JJWMBMNSSA-N"]
[19273,{"v":430.3447,"d":"430.34470"},"C28H46O3","[ST methyl(3:0)] (5Z,7E)-(1R,2R,3S,20S)-2-methyl-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020362",{"$nulls":5},"PSWKLSOBPNHZSY-WIDHIJGDSA-N"]
[19298,430.38108,"C29H50O2","[ST (2:0)] (5Z,7E)-(3S,10R)-10-ethoxy-9,10-seco-5,7-cholestadien-3-ol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020443",{"$nulls":5},"XLEDFPGAWKXGKL-YCCSHRSCSA-N"]
[19320,431.18385,"C17H29N5O6S","Asn-Val-Cys-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[19343,431.21687,"C21H29N5O5","Ala-Trp-Val-Gly",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[19359,{"v":431.238,"d":"431.23800"},"C18H33N5O7","Ile-Val-Asn-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[19368,431.27438,"C19H37N5O6","Ala-Leu-Lys-Thr",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[19385,432.10565,"C21H20O10","[Fv] Sulfurein",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12130005",{"$nulls":5},"MEHCTOVFPFJFEW-NFRVFMFJSA-N"]
[19417,432.18563,"C17H28N4O9","Glu-Thr-Pro-Ser",null,15,null,"Peptide(tetra-)","Peptides","Acidic peptide"]
[19430,432.20088,"C21H28N4O6","Pro-Gly-Pro-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[19442,432.22201,"C18H32N4O8","Glu-Leu-Thr-Ala",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[19463,{"v":432.2584,"d":"432.25840"},"C19H36N4O7","Ile-Thr-Thr-Val",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[19495,432.32396,"C27H44O4","[ST (4:0)] (5Z,7E)-(3S)-9,10-seco-5,7,10(19)-cholestatriene-3,24,25,26-tetrol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020300",{"$nulls":5},"KUIHAHXZFFZCMZ-QJCCVWJUSA-N"]
[19512,432.36035,"C28H48O3","[ST oxo(2:0)] 6-oxo-campestan-3beta,22R-diol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Sterols",null,null,"LMST01030132",{"$nulls":3},23057,null,"JSVPGVHCEQDJCZ-VGEHDTSWSA-N"]
[19521,433.06478,"C22H18FNO3Cl2","Cyfluthrin",null,5.5,null,"Xenobiotics Drugs etc","KEGG",null,null,"C10982",{"$nulls":3},"68359-37-5",4034,null,"QQODLKZGRKWIFG-UHFFFAOYSA-N"]
[19557,433.21726,"C17H31N5O8","Asn-Leu-Thr-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[19566,{"v":433.2285,"d":"433.22850"},"C16H31N7O7","Ala-Thr-Ser-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[19582,433.97972,"C14H15IN2O4S","5-((2-iodoacetamido)ethyl)-1-aminonapthalene sulfate",null,6.5,null,null,"Metacyc",{"$nulls":5},"CPD0-1363",{"$nulls":3},"ZMERMCRYYFRELX-UHFFFAOYSA-M"]
[19607,{"v":434.1213,"d":"434.12130"},"C21H22O10","[Fv] Naringenin 4'-O-glucoside",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140242",{"$nulls":5},"KSDSYIXRWHRPMN-RGHIGTIISA-N"]
[19631,434.16397,"C23H25F3N2OS","cis-(Z)-Flupenthixol",null,6,null,null,"KEGG",null,null,"C11191",{"$nulls":3},"53772-82-0",null,null,"NJMYODHXAKYRHW-DVZOWYKESA-N"]
[19652,434.19475,"C16H30N6O6S","Cys-Lys-Gln-Gly",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[19670,434.21991,"C18H34N4O6S","Ala-Leu-Met-Thr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[19677,434.21991,"C18H34N4O6S","Cys-Ile-Ile-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[19696,434.28547,"C26H42O3S","[ST (3:0)] (5Z,7E)-(1S,3R)-9,10-seco-22-thia-5,7,10(19)-cholestatriene-1,3,25-triol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020053",{"$nulls":5},"NJVDMIXTJXQHKY-ZDQKKZTESA-N"]
[19722,434.33961,"C27H46O4","[ST hydrox] 3alpha,12alpha-Dihydroxy-5beta-cholestan-26-oic acid",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04030056",{"$nulls":5},"VSWJQUMFNWOZBT-TTZQJLNSSA-N"]
[19747,434.48515,"C31H62","4-hentriacontene",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD-7906",{"$nulls":3},"SQDCJZCRERDHLI-VQHVLOKHSA-N"]
[19761,435.16014,"C15H25N5O10","Asn-Thr-Asp-Ser",null,15,null,"Peptide(tetra-)","Peptides","Acidic peptide"]
[19792,435.24817,"C21H33N5O5","Ala-Lys-Phe-Ala",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[19806,436.13695,"C21H24O10","[Fv] Coatline A",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120566",{"$nulls":5},"CSATWRZOLKGPRW-UHFFFAOYSA-N"]
[19821,436.16278,"C16H28N4O8S","Glu-Met-Ala-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[19851,436.20972,"C23H32O8","Polhovolide",null,5.5,null,null,"KEGG",null,null,"C09532",{"$nulls":3},"68799-88-2",null,null,"YNZANXMCWKBMJS-JMFNMADFSA-N"]
[19866,436.24342,"C20H32N6O5","Ala-Leu-Pro-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[19887,436.35526,"C27H48O4","[ST (4:0)] 5beta-Cholestane-3alpha,7alpha,12alpha,23-tetrol",null,5,null,"Lipids: Sterol lipids","Lipidmaps_HMDB","Bile acids and derivatives",null,null,"LMST04030033","HMDB01968",{"$nulls":3},6406,"VGCSSPQIZFVVCH-UVBCEDGCSA-N"]
[19897,436.35526,"C27H48O4","[ST (4:0)] 5alpha-Cholestane-3alpha,7alpha,26,27-tetrol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04030087",{"$nulls":5},"KWZLHGRUZVXWLT-SSYULCMHSA-N"]
[19916,437.17487,"C22H26F3N3OS","Fluphenazine",null,6,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07010",{"$nulls":3},"69-23-8",5123,2776,"PLDUPXSUYLZYBN-UHFFFAOYSA-N"]
[19942,438.01986,"C11H20NO11S3","Glucocheirolin",{"$nulls":4},"KEGG",null,null,"C08405",{"$nulls":3},"15592-36-6",5400,null,"OFKKQTQFWWIRBD-ZHVGPZTNSA-N"]
[19961,438.16068,"C16H30N4O6S2","Met-Met-Thr-Gly",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[19987,438.20424,"C26H30O6","[Fv] Kuraridin",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120282",{"$nulls":3},219922,null,"PIAPWPAWQGDOMN-PKNBQFBNSA-N"]
[20006,438.21145,"C20H30N4O7","Phe-Val-Ser-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[20011,438.22268,"C19H30N6O6","His-Val-Pro-Ser",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[20033,438.44368,"C29H58O2","heptacosanoate, 25-methyl-methyl ester",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD-9841",{"$nulls":3},"LNEJOJSSSAUPCI-UHFFFAOYSA-N"]
[20056,439.24308,"C20H33N5O6","Ile-Asn-Pro-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[20072,439.30627,"C21H46NO6P","[PE (16:2)] 1-hexadecyl-sn-glycero-3-phosphoethanolamine",null,6,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoethanolamines",null,null,"LMGP02060002",{"$nulls":5},"OKXWJISJKQKUTN-OAQYLSRUSA-N"]
[20101,{"v":440.1835,"d":"440.18350"},"C25H28O7","[Fv] Epidorsmanin F",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140391",{"$nulls":5},"FMVFFMVMWVSZRC-XJDOXCRVSA-N"]
[20117,440.19657,"C23H33O6Cl","[FA methyl,oxo,hydroxy(3:0)] methyl 7S-acetoxy-9-oxo-10-chloro-12S-hydroxy-5Z,10E,14Z-prostatrienoate-cyclo[8R,12S]",null,5,null,"Lipids: Fatty Acyls","Lipidmaps","Eicosanoids",null,null,"LMFA03120045",{"$nulls":5},"LAWSLZINBLIPFW-WAALSUGPSA-N"]
[20126,440.20597,"C23H28N4O5","Ala-Phe-Phe-Gly",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[20151,440.32905,"C29H44O3","[ST (3:0/3:0/3:0)] (5Z,7E,24aE)-(1S,3R)-24a,24b-dihomo-9,10-seco-5,7,10(19),24a-cholestatrien-1,3,25-triol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020623",{"$nulls":5},"SFWPJGMGUWDJCE-NLCTUAMCSA-N"]
[20182,441.25488,"C23H39NO5S","LeukotrieneE3",null,6.5,null,null,"HMDB",{"$nulls":4},"HMDB02355",{"$nulls":4},"KRTWHKZMWCZCIK-VRZYSOTLSA-N"]
[20196,442.13762,"C22H22N2O8","12-Dehydrotetracycline",null,6,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Tetracycline biosynthesis__Biosynthesis of type II polyketide products","tbr00253+C03206","C03206",null,null,"12-DEHYDROTETRACYCLINE",null,739,41022,"DUAVZCXHIINBQU-ILGMQVKHSA-N"]
[20208,442.18121,"C17H26N6O8","Glu-Ala-Ser-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[20225,{"v":442.2176,"d":"442.21760"},"C18H30N6O7","His-Thr-Val-Ser",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[20253,{"v":442.3447,"d":"442.34470"},"C29H46O3","[ST hydroxy(3:2/3:2/3:2)] (5Z,7E)-25-hydroxy-9,10-seco-5,7,10(19)-cholestatrien 3R-(1,2-epoxy-propyl)ether",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020624",{"$nulls":5},"ZVTCDSVEACOJSM-DVVMEBMCSA-N"]
[20270,443.00658,"C10H15N5O9P2S","Adenosine 5-O-(3-thiodiphophate)",{"$nulls":4},"KEGG",null,null,"C13743",{"$nulls":6},"HCIKUKNAJRJFOW-KQYNXXCUSA-N"]
[20291,{"v":443.238,"d":"443.23800"},"C19H33N5O7","Asn-Leu-Thr-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[20318,444.00835,"C10H14N4O12P2","XDP",{"$nulls":3},"Nucleotide Metabolism","KEGG_Metacyc",null,null,"C01337",null,null,"XDP",null,10048,null,"YMOPVQQBWLGDOD-UUOKFMHZSA-N"]
[20340,444.19686,"C17H28N6O8","His-Thr-Thr-Ser",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[20344,{"v":444.2148,"d":"444.21480"},"C25H32O7","[FA methyl,oxo(5:0/5:0)] methyl 4R,12S-diacetoxy-9-oxo-5Z,7E,10Z,13Z,17Z-prostapentaenoate-cyclo[8,12]",null,5,null,"Lipids: Fatty Acyls","Lipidmaps","Eicosanoids",null,null,"LMFA03120018",{"$nulls":5},"VNMUCAJMMSZIGB-PMPMEWTASA-N"]
[20365,{"v":444.2584,"d":"444.25840"},"C20H36N4O7","Asp-Leu-Val-Val",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[20389,444.29479,"C21H40N4O6","Leu-Leu-Thr-Val",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[20410,444.39673,"C30H52O2","arabidiol",null,5.5,null,null,"Metacyc","arabidiol biosynthesis",{"$nulls":4},"CPD-10307",{"$nulls":3},"KCSCTOANDBOIGV-ZFAZNOKVSA-N"]
[20435,445.21726,"C18H31N5O8","Glu-Leu-Gln-Gly",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[20454,445.25365,"C19H35N5O7","Ala-Leu-Lys-Asp",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[20460,445.25365,"C19H35N5O7","Gln-Thr-Val-Val",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[20493,{"v":446.1213,"d":"446.12130"},"C22H22O10","Obtusifolin 2-glucoside",null,5.5,null,null,"KEGG",null,null,"C10381",{"$nulls":3},"120163-18-0",null,null,"JMDQOFZFOJHOMU-UJPYTVAASA-N"]
[20505,446.17613,"C16H26N6O9","Glu-Ala-Asn-Asn",null,15,null,"Peptide(tetra-)","Peptides","Acidic peptide"]
[20519,446.20128,"C18H30N4O9","Asp-Val-Val-Asp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[20550,446.23045,"C25H34O7","[FA methyl,oxo(4:0/4:0)] methyl 4R,12S-diacetoxy-9-oxo-5E,7E,10Z,13Z-prostatetraenoate-cyclo[8,12]",null,5,null,"Lipids: Fatty Acyls","KEGG_Lipidmaps","Eicosanoids",null,"C13812","LMFA03120002",{"$nulls":3},34643,null,"QXSYLWTUKSQQCP-VZCZYXORSA-N"]
[20575,446.25629,"C20H38N4O5S","Ala-Ile-Ile-Met",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[20584,446.30322,"C27H42O5","[ST hydroxy(4:0/3:0)] (5Z,7E)-(1S,3R,23R)-1,3,23,25-tetrahydroxy-9-10-seco-5,7,10(19)-cholestatrien-24-one",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020194",{"$nulls":5},"ARRIBDAUGOLZSJ-GWHUNVOHSA-N"]
[20600,446.33961,"C28H46O4","[ST (3:0/3:0)] (5Z,7E)-(1S,3R)-24a,24b-dihomo-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020381",{"$nulls":5},"MEJNJVYTSDEKIO-AHXBDMGHSA-N"]
[20629,447.19065,"C24H25N5O4","Trp-Trp-Gly",null,10,null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[20645,447.21178,"C21H29N5O6","Ala-Thr-Trp-Ala",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[20655,447.21515,"C18H33N5O6S","Ile-Met-Gln-Gly",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[20674,447.25154,"C19H37N5O5S","Cys-Lys-Val-Val",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[20695,448.10056,"C21H20O11","[Fv] Maritimetin 7-glucoside",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12130014",{"$nulls":5},"WDGSPYHJXBEAQC-SYJRICELSA-N"]
[20720,448.13695,"C22H24O10","[Fv] Isosakuranetin 5-O-glucoside",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140334",{"$nulls":5},"HHQBGPCJPMMFOL-VLPYBXGJSA-N"]
[20744,448.18054,"C17H28N4O10","Ala-Glu-Glu-Thr",null,15,null,"Peptide(tetra-)","Peptides","Acidic peptide"]
[20765,448.20972,"C24H32O8","[ST (2:0)] estra-1,3,5(10)-triene-3,17beta-diol 3-D-glucuronide",null,5,null,"Lipids: Sterol lipids","KEGG_Lipidmaps","Steroid conjugates ","tbr00140+C05503","C05503","LMST05010007",{"$nulls":3},4865,43169,"MUOHJTRCBBDUOW-QXYWQCSFSA-N"]
[20789,448.23556,"C19H36N4O6S","Ile-Leu-Thr-Cys",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[20810,448.31887,"C27H44O5","[ST (3:0)] 25R-spirostan-2beta,3beta,6beta-triol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Sterols",null,null,"LMST01080001",{"$nulls":5},"FYRLHXNMINIDCB-JFHDWXQISA-N"]
[20814,448.31887,"C27H44O5","[ST (5:0)] (5Z,7E)-(1S,3R,23R,25S)-9,10-seco-5,7,10(19)-cholestatriene-1,3,23,25,26-pentol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020674",{"$nulls":5},"QDZSTMXTBPCCGE-CSZOQDODSA-N"]
[20849,449.17579,"C16H27N5O10","Asp-Thr-Gln-Ser",null,15,null,"Peptide(tetra-)","Peptides","Acidic peptide"]
[20859,449.19442,"C17H31N5O7S","Asp-Lys-Met-Gly",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[20884,449.26382,"C22H35N5O5","Lys-Phe-Val-Gly",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[20895,449.31412,"C26H43NO5","Glycoursodeoxycholicacid",null,5.5,null,null,"HMDB",{"$nulls":4},"HMDB00708",{"$nulls":3},5676,"GHCZAUBVMUEKKP-XROMFQGDSA-N"]
[20909,450.11621,"C21H22O11","[Fv] Eriodictyol 5-O-glucoside",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140361",{"$nulls":5},"DMUFTHUNUKRXSC-SLOQVBGBSA-N"]
[20940,450.17843,"C17H30N4O8S","Glu-Leu-Cys-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[20954,450.19363,"C20H36O7P2","tuberculosinol diphosphate",null,6,null,null,"Metacyc","tuberculosinol biosynthesis",{"$nulls":4},"CPD-10116",{"$nulls":3},"BPSHPRCHMGHBGC-PBLKKJIZSA-K"]
[20985,450.24783,"C22H34N4O6","Ile-Val-Gly-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[21003,450.33452,"C27H46O5","[ST Trihydrox] 3beta,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oic acid",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04030063",{"$nulls":5},"CNWPIIOQKZNXBB-XTZASNGSSA-N"]
[21024,451.15593,"C16H29N5O6S2","Asn-Met-Met-Gly",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[21031,451.17368,"C16H29N5O8S","Asp-Lys-Cys-Ser",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[21049,451.21793,"C19H29N7O6","Arg-Gly-Gly-Tyr",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[21076,452.14309,"C20H24N2O10","indole-3-acetyl-aspartate-N-beta-D-glucose",{"$nulls":4},"Metacyc","IAA conjugate biosynthesis III",{"$nulls":4},"CPD-9568",{"$nulls":3},"SWNWAVRKVMTEIQ-RKWFYLIESA-L"]
[21098,452.19071,"C20H28N4O8","Glu-Ala-Ala-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[21121,{"v":452.2271,"d":"452.22710"},"C21H32N4O7","Leu-Phe-Ser-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[21143,452.32905,"C30H44O3","[ST dimethyl(6:0/3:0)] (5Z,7E,16Z,22E,24E)-(1S,3R,20S)-26,27-dimethyl-24a-homo-9,10-seco-5,7,10(19),22,24-cholestahexaene-1,3,25-triol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020644",{"$nulls":5},"AHKACQBAPDEQTN-WTCBGJKXSA-N"]
[21148,452.35017,"C27H48O5","[ST (5:0)] 5alpha-Cholestane-3beta,7alpha,12alpha,25,26-pentol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04030012",{"$nulls":5},"XZDHXPDYLPEFQI-CGNNBXCQSA-N"]
[21167,452.45933,"C30H60O2","[FA (30:0)] triacontanoic acid",null,5,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01010030",null,null,"506-50-3",31003,null,"VHOCUJPBKOZGJD-UHFFFAOYSA-N"]
[21193,453.23358,"C19H31N7O6","Gln-Leu-Gly-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[21212,453.29512,"C22H39N5O5","Leu-Lys-Pro-Pro",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[21238,454.16748,"C23H26N4O4S","Phe-Trp-Cys",null,10,null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[21251,454.18861,"C20H30N4O6S","Ile-Cys-Gly-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[21263,{"v":454.2176,"d":"454.21760"},"C19H30N6O7","Asn-Gln-Pro-Pro",null,16,null,"Peptide(tetra-)","Peptides","Polar peptide"]
[21288,454.31552,"C23H42N4O5","Ile-Leu-Leu-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[21303,455.14747,"C18H25N5O7S","Asn-Cys-Gly-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[21333,455.31077,"C22H41N5O5","Ile-Lys-Val-Pro",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[21342,456.14204,"C24H24O9","Steganacin",null,6,null,null,"KEGG",null,null,"C10886",{"$nulls":3},"41451-68-7",null,null,"XJTXBUKLGQCZHC-XFQAVAEZSA-N"]
[21377,456.23325,"C19H32N6O7","Ile-Thr-Ser-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[21386,456.24448,"C18H32N8O6","Arg-Gln-Gly-Pro",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[21406,456.33117,"C23H44N4O5","Ile-Leu-Leu-Val",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[21427,456.43312,"C32H56O","[PR] 2-methyl-hopane-17beta,21beta-homohopanol",null,5,null,"Lipids: Prenols","Lipidmaps","Hopanoids",null,null,"LMPR04000029",{"$nulls":5},"FTXJLYQOMVYDFG-BAEAMZJOSA-N"]
[21451,457.22129,"C24H31N3O6","Ile-Tyr-Tyr",null,{"v":10,"d":"10.00"},null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[21472,457.30127,"C20H39N7O5","Arg-Ile-Gly-Ile",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[21477,458.08492,"C22H18O11","Epigallocatechin 3-gallate",null,5.5,null,null,"KEGG_HMDB",null,null,"C09731",null,"HMDB03153",null,"989-51-5",4806,3550,"WMBWREPUVVBILR-WIYYLYMNSA-N"]
[21501,458.21251,"C18H30N6O8","Gln-Gln-Pro-Ser",null,16,null,"Peptide(tetra-)","Peptides","Polar peptide"]
[21522,458.25292,"C24H34N4O5","Phe-Val-Pro-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[21546,458.31044,"C22H42N4O6","Ile-Ile-Ile-Thr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[21571,459.18663,"C20H25N7O6","N5-methyltetrahydropteroylmonoglutamate",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2045"]
[21587,459.23291,"C19H33N5O8","Asn-Leu-Val-Asp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[21596,459.24415,"C18H33N7O7","Ala-Lys-Asn-Gln",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[21613,{"v":459.2693,"d":"459.26930"},"C20H37N5O7","Glu-Leu-Lys-Ala",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[21641,460.13695,"C23H24O10","afrormosin-7-O-glucoside",null,5.5,null,null,"Metacyc","afrormosin conjugates interconversion",{"$nulls":4},"CPD-10077",{"$nulls":3},"YLYJXNTZVUEFJZ-UHFFFAOYSA-N"]
[21652,460.18054,"C18H28N4O10","Glu-Thr-Asp-Pro",null,15,null,"Peptide(tetra-)","Peptides","Acidic peptide"]
[21686,460.22816,"C18H32N6O8","Ile-Thr-Asn-Asn",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[21691,{"v":460.2394,"d":"460.23940"},"C17H32N8O7","Ala-Thr-Asn-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[21723,460.30093,"C20H40N6O6","Lys-Lys-Val-Ser",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[21736,460.35526,"C29H48O4","[ST hydroxy,ethyl(3:0)] (5Z,7E)-(1S,3R,11R)-11-(2-hydroxyethyl)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020434",{"$nulls":5},"LJEUOLITNBCDAJ-CKQWOOAYSA-N"]
[21762,461.19105,"C21H27N5O7","Glu-Trp-Ala-Gly",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[21781,461.21218,"C18H31N5O9","L-Ala-&gamma;-D-Glu-DAP-D-Ala",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-1082"]
[21807,461.24204,"C18H35N7O5S","Arg-Met-Val-Gly",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[21810,461.24856,"C19H35N5O8","Asp-Lys-Thr-Val",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[21831,461.95629,"C15H10O13S2","Quercetin 3,4'-bissulfate",null,6,null,null,"KEGG_Metacyc",null,"tbr00944+C01156","C01156",null,null,"QUERCETIN-34-BISSULFATE",null,8700,null,"MUUFJLJGMRBUTO-UHFFFAOYSA-N"]
[21853,462.16854,"C20H26N6O5S","Cys-Phe-Gly-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[21876,462.19706,"C19H34N4O5S2","Ile-Met-Cys-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[21898,462.22605,"C18H34N6O6S","Gln-Lys-Met-Gly",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[21925,462.28422,"C24H38N4O5","Ile-Leu-Phe-Ala",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[21943,463.10044,"C15H29NO9S3","7-methylthioheptyl glucosinolate",{"$nulls":4},"Metacyc",{"$nulls":5},"CPDQT-296"]
[21950,463.15593,"C17H29N5O6S2","Asn-Met-Cys-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[21975,{"v":463.2067,"d":"463.20670"},"C21H29N5O7","Ala-Thr-Trp-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[21989,{"v":463.2213,"d":"463.22130"},"C17H33N7O6S","Ala-Met-Ser-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[22020,464.09548,"C21H20O12","[Fv] Eriodictyol 7-glucuronide",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140368",{"$nulls":5},"YSORAXGDTRAEMV-UHFFFAOYSA-N"]
[22034,464.13186,"C22H24O11","[Fv] Dihydroscoparin",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140433",{"$nulls":5},"QEZFQOLUCRFZLF-UHFFFAOYSA-N"]
[22045,{"v":464.1577,"d":"464.15770"},"C17H28N4O9S","Ile-Asp-Asp-Cys",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[22073,464.20463,"C24H32O9","Estriol-17-glucuronide",null,6,null,null,"KEGG_HMDB",{"$nulls":4},"HMDB10333",{"$nulls":4},"CZGFLAQOJPXVRV-GITAKMRZSA-N"]
[22090,{"v":464.2271,"d":"464.22710"},"C22H32N4O7","Glu-Phe-Val-Ala",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[22115,464.27472,"C22H36N6O5","His-Leu-Val-Pro",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[22125,464.31379,"C27H44O6","Ponasterone A",null,5.5,null,null,"KEGG",null,null,"C08835",{"$nulls":3},"13408-56-5",8331,null,"PJYYBCXMCWDUAZ-JJJZTNILSA-N"]
[22160,465.18933,"C17H31N5O8S","Gln-Met-Thr-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[22164,465.20122,"C24H27N5O5","Phe-Trp-Asn",null,10,null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[22185,465.25873,"C22H35N5O6","Ala-Lys-Phe-Thr",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[22209,466.12638,"C25H22O9","[Fv] Neosilyhermin A",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140416",{"$nulls":5},"ODFCTVKAFKIYJI-OFVDEFNUSA-N"]
[22234,466.18861,"C21H30N4O6S","Cys-Phe-Thr-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[22255,466.22499,"C22H34N4O5S","Ile-Met-Phe-Gly",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[22274,466.29037,"C22H38N6O5","Ile-Val-Val-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[22280,466.32944,"C27H46O6","[ST hydroxy(4:0)] 3alpha,7alpha,12alpha,24-Tetrahydroxy-5alpha-cholestan-26-oic acid",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04030044",{"$nulls":5},"FAYYTQMQTAKHRM-BZUYLJCESA-N"]
[22300,467.11445,"C15H25N5O8S2","Glu-Asn-Cys-Cys",null,15,null,"Peptide(tetra-)","Peptides","Acidic peptide"]
[22329,{"v":467.2648,"d":"467.26480"},"C21H42NO8P","[PC (6:0/7:0)] 1-hexanoyl-2-heptanoyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01011232",{"$nulls":5},"FKCJGWFCANEGLV-UHFFFAOYSA-N"]
[22345,467.33757,"C23H50NO6P","[PC methyl(14:2)] 1-tetradecyl-2-methyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01040023",{"$nulls":5},"WOWKCDPMCYGSCW-UHFFFAOYSA-N"]
[22374,468.18563,"C20H28N4O9","Asp-Phe-Thr-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[22390,{"v":468.2081,"d":"468.20810"},"C18H28N8O7","Gln-Gln-Gly-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[22399,468.23325,"C20H32N6O7","Asp-Val-Val-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[22424,468.32396,"C30H44O4","3-Oxoglycyrrhetinate",null,5.5,null,null,"KEGG_Metacyc",null,null,"C02943",null,null,"3-OXOGLYCYRRHETINATE",null,1638,null,"QGWDYPREORDRIT-LPXJIFNVSA-N"]
[22436,468.36035,"C31H48O3","[ST dimethyl(5:0/5:0/3:0)] (5Z,7E,22E,24E)-(1S,3R)-26,27-dimethyl-24a,24b-dihomo-9,10-seco-5,7,10(19),22,24-cholestapentaene-1,3,25-triol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020482",{"$nulls":5},"OCFFVCHLAKVDBQ-ABOYNMQOSA-N"]
[22469,469.23252,"C24H31N5O5","Ala-Trp-Pro-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[22475,469.26488,"C20H35N7O6","His-Lys-Val-Ser",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[22494,470.16239,"C23H26N4O5S","Trp-Cys-Tyr",null,10,null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[22520,470.21653,"C24H30N4O6","Ala-Phe-Ala-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[22539,470.27405,"C22H38N4O7","Glu-Ile-Leu-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[22564,{"v":470.376,"d":"470.37600"},"C31H50O3","[PR] Japonicumins A",null,5,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0106230001",{"$nulls":5},"IBNJDPMGYWBTDV-IOSCOXFYSA-N"]
[22585,471.22302,"C22H29N7O5","Puromycin",{"$nulls":3},"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Puromycin biosynthesis","tbr00231+C01610","C01610",null,null,"PUROMYCIN","53-79-2",8641,null,"RXWNCPJZOCPEPQ-NVWDDTSBSA-N"]
[22609,471.30568,"C22H41N5O6","Ile-Leu-Val-Gln",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[22611,471.30568,"C22H41N5O6","Asn-Ile-Ile-Leu",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[22638,472.19178,"C18H28N6O9","Asp-Thr-Thr-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[22656,472.22497,"C30H32O5","[Fv] Euchrenone a15",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140313",{"$nulls":5},"JAYQQVYKSWOWSK-UHFFFAOYSA-N"]
[22683,472.27578,"C19H36N8O6","Ile-Ala-Asn-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[22704,472.35526,"C30H48O4","Echinocystic acid",null,5.5,null,null,"KEGG",null,null,"C08942",{"$nulls":3},"510-30-5",null,null,"YKOPWPOFWMYZJZ-PRIAQAIDSA-N"]
[22721,473.16927,"C17H27N7O7S","Cys-Gln-Ser-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[22733,473.22341,"C18H31N7O8","Asn-Leu-Asn-Asn",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[22766,473.26382,"C24H35N5O5","Leu-Trp-Val-Gly",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[22778,473.29618,"C20H39N7O6","Arg-Leu-Val-Ser",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[22792,474.12429,"C18H26N4O7S2","Cys-Cys-Ser-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[22823,474.22268,"C22H30N6O6","Ala-Trp-Ala-Gln",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[22828,474.23258,"C20H34N4O9","Asp-Leu-Leu-Asp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[22857,474.26896,"C21H38N4O8","Glu-Ile-Leu-Thr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[22873,474.31658,"C21H42N6O6","Leu-Lys-Lys-Ser",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[22896,475.18423,"C24H29NO9","Codeine-6-glucuronide",{"$nulls":3},"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - cytochrome P450","tbr00982+C16577","C16577",{"$nulls":3},"20736-11-2",null,null,"CRWVOYRJXPDBPM-HSCJLHHPSA-N"]
[22918,475.22783,"C19H33N5O9","Glu-Leu-Thr-Asn",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[22941,475.25432,"C22H33N7O5","Arg-Phe-Gly-Pro",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[22943,475.25769,"C19H37N7O5S","Arg-Leu-Met-Gly",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[22968,476.11479,"C16H24N6O7S2","Asp-Cys-Cys-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[22987,476.20195,"C21H28N6O7","Asn-Thr-Trp-Gly",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[23013,476.23047,"C20H36N4O7S","Asp-Leu-Met-Val",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[23032,476.25946,"C19H36N6O8","Asp-Lys-Lys-Ser",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[23042,476.27741,"C27H40O7","Cyclic-3,20-bis(1,2-ethanediyl acetal)-11alpha-(acetyloxy)-5alpha,6alpha-epoxypregnane-3,20-dione",null,5.5,null,null,"KEGG",null,null,"C14990",{"$nulls":6},"RIHYEPXTXIUQGL-IMCUMJJXSA-N"]
[23077,477.18933,"C18H31N5O8S","Glu-Met-Ala-Gln",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[23087,477.20459,"C22H31N5O5S","Cys-Leu-Trp-Gly",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[23108,477.22572,"C19H35N5O7S","Ile-Lys-Asp-Cys",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[23123,477.25873,"C23H35N5O6","Ile-Phe-Ala-Gln",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[23157,478.15472,"C17H26N4O12","Asp-Glu-Glu-Ser",null,15,null,"Peptide(tetra-)","Peptides","Acidic peptide"]
[23168,478.18458,"C17H30N6O8S","Asn-Lys-Asp-Cys",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[23182,{"v":478.2077,"d":"478.20770"},"C23H26N8O4","Trp-His-His",null,21,null,"Peptide(tri-)","Peptides","Basic peptide"]
[23213,478.25735,"C19H38N6O6S","Cys-Lys-Lys-Thr",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[23227,478.29037,"C23H38N6O5","Lys-Lys-Phe-Gly",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[23252,479.18723,"C18H33N5O6S2","Asn-Leu-Met-Cys",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[23259,479.20161,"C21H29N5O8","Glu-Phe-Ala-Asn",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[23277,{"v":479.238,"d":"479.23800"},"C22H33N5O7","Glu-Lys-Phe-Gly",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[23298,{"v":479.2883,"d":"479.28830"},"C26H41NO7","Delcorine",{"$nulls":4},"KEGG",null,null,"C08675",{"$nulls":3},"52358-55-1",null,null,"XTLROSDJDZHIIK-VIGIWSGCSA-N"]
[23322,480.16317,"C23H28O11","Bruceine B",{"$nulls":4},"KEGG",null,null,"C08751",{"$nulls":3},"25514-29-8",null,null,"YDWODLQEUPYKGJ-LZFWDZGBSA-N"]
[23343,480.20426,"C22H32N4O6S","Met-Phe-Pro-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[23367,480.23727,"C26H32N4O5","Leu-Trp-Tyr",null,10,null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[23392,480.30871,"C27H44O7","Pterosterone",null,5.5,null,null,"KEGG",null,null,"C08838",{"$nulls":3},"18089-44-6",null,null,"UMMBJCYNGLCGEF-OAUIFJKNSA-N"]
[23408,481.07125,"C17H23NO11S2","3-benzoyloxypropyl-glucosinolate",{"$nulls":4},"Metacyc","glucosinolate biosynthesis from homomethionine",{"$nulls":4},"3-BENZOYLOXYPROPYL-GLUCOSINOLATE",{"$nulls":3},"QAJHJCWGVHAROJ-LDADJPATSA-M"]
[23417,481.16649,"C17H31N5O7S2","Glu-Lys-Cys-Cys",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[23434,481.21726,"C21H31N5O8","Asn-Val-Ser-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[23462,481.31684,"C23H48NO7P","[PC (15:0)] 1-pentadecanoyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_Lipidmaps_HMDB","Glycerophosphocholines","tbr00564+C04230","C04230","LMGP01050016","HMDB10381",{"$nulls":4},"RJZVWDTYEWCUAR-JOCHJYFZSA-N"]
[23479,482.11412,"C16H26N4O9S2","Cys-Glu-Cys-Glu",null,15,null,"Peptide(tetra-)","Peptides","Acidic peptide"]
[23491,482.16913,"C18H34N4O5S3","Cys-Met-Met-Val",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[23512,482.21991,"C22H34N4O6S","Ile-Met-Gly-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[23544,483.04565,"C13H26NO10PS3","Coenzyme M 7-mercaptoheptanoylthreonine-phosphate heterodisulfide",null,null,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Folate biosynthesis","tbr00790+C04832","C04832",null,null,"CPD-1282",null,3809,null,"OBGQLHXSMIBYLN-PWSUYJOCSA-N"]
[23561,483.21515,"C21H33N5O6S","Ala-Lys-Cys-Tyr",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[23570,483.24415,"C20H33N7O7","Gln-Leu-Ser-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[23606,484.19178,"C19H28N6O9","Asp-Val-Asp-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[23615,484.20301,"C18H28N8O8","Asn-Thr-Asn-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[23631,484.24679,"C21H36N6O5S","Ile-Leu-Cys-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[23656,484.35526,"C31H48O4","[ST (2:0/2:0/2:0)] (5E,6Z,8Z)-(1S,3R)-9,10-seco-5(10),6,8-cholestatrien-1,3-diethanoate",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020659",{"$nulls":5},"YLYNCPGDKZTDMI-OSGXNWEKSA-N"]
[23680,{"v":485.2598,"d":"485.25980"},"C20H35N7O7","Arg-Val-Asp-Pro",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[23701,{"v":486.1099,"d":"486.10990"},"C16H30N4O5S4","Cys-Met-Met-Cys",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[23719,486.17506,"C23H26N4O8","isonocardicin C",{"$nulls":4},"KEGG_Metacyc",null,null,"C17352",null,null,"CPD-9416",{"$nulls":3},"CWTCWGGPTVMMLT-INDMIFKZSA-N"]
[23726,486.18967,"C19H30N6O7S","Asp-Leu-Cys-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[23764,{"v":486.2802,"d":"486.28020"},"C21H38N6O7","Asn-Ile-Gln-Ile",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[23771,486.30266,"C19H38N10O5","Arg-Val-Gly-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[23790,{"v":486.4073,"d":"486.40730"},"C32H54O3","[ST (5:2/3:0)] (5Z,7E)-(1S,2R,3R)-2-pentyl-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020520",{"$nulls":5},"PJTPKEYAAXZCOT-LXLGZUHVSA-N"]
[23820,487.25029,"C18H33N9O7","Arg-Gln-Gln-Gly",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[23841,487.27947,"C25H37N5O5","Leu-Leu-Trp-Gly",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[23855,487.31183,"C21H41N7O6","Arg-Leu-Thr-Val",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[23866,488.13994,"C19H28N4O7S2","Cys-Thr-Cys-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[23900,488.23047,"C21H36N4O7S","Glu-Leu-Met-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[23915,{"v":488.2417,"d":"488.24170"},"C20H36N6O6S","Asn-Lys-Met-Pro",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[23926,488.25946,"C20H36N6O8","Asp-Lys-Val-Gln",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[23960,488.36857,"C30H52O3Si","[ST trimethyl(3:0)] (5Z,7E)-(1S,3R)-9,10-seco-5,7,10(19)-cholestatrien-1,3-ol 25-trimethyl-silyl ether",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020651",{"$nulls":5},"UFWCSLYGOILTDD-JJADZVGUSA-N"]
[23965,488.38656,"C31H52O4","[ST dimethyl(4:0/4:0)] (5Z,7E)-(1S,3R,22S)-26,27-dimethyl-24a,24b-dihomo-9,10-seco-5,7,10(19)-cholestatriene-1,3,22,25-tetrol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020504",{"$nulls":5},"HWBWUXXZEMEUDR-KWNKPGOASA-N"]
[23991,489.21833,"C18H31N7O9","Arg-Glu-Glu-Gly",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[24010,489.25471,"C19H35N7O8","Asn-Lys-Thr-Gln",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[24036,{"v":489.2911,"d":"489.29110"},"C20H39N7O7","Ile-Thr-Thr-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[24055,490.19111,"C19H30N4O11","Asp-Glu-Asp-Ile",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[24075,490.22097,"C19H34N6O7S","Asn-Met-Val-Gln",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[24080,490.22499,"C24H34N4O5S","Glimepiride",null,5.5,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07669",{"$nulls":3},"93479-97-1",5383,null,"WIGIZIANZCJQQY-UHFFFAOYSA-N"]
[24105,490.24996,"C18H34N8O8","Arg-Thr-Gln-Ser",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[24127,490.36582,"C30H50O5","[ST hydroxy(3:0)] (5Z,7E)-(1R,2R,3R)-2-(3-hydroxypropoxy)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020477",{"$nulls":5},"FZEXGDDBXLBRTD-AYIMTCTASA-N"]
[24150,491.19759,"C17H29N7O10","Arg-Asp-Asp-Ser",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[24166,491.21687,"C26H29N5O5","Thr-Trp-Trp",null,10,null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[24195,491.27438,"C24H37N5O6","Ile-Phe-Val-Asn",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[24211,492.12678,"C23H24O12","[Fv hydroxy,acetyl(4:0/9:1)] 5,7,3',4'-Tetrahydroxyflavanone 7-(6-acetylglucoside)",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140373",{"$nulls":5},"DUHPJKZNQNDQMP-QBTFZUBUSA-N"]
[24224,492.17124,"C19H32N4O7S2","Asp-Met-Met-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[24245,492.21147,"C17H32N8O7S","Arg-Thr-Asn-Cys",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[24257,492.24064,"C24H36N4O5S","Met-Phe-Val-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[24290,493.07125,"C18H23NO11S2","2-benzoyloxy-3-butenylglucosinolate",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12421"]
[24302,493.18425,"C18H31N5O9S","Asp-Met-Thr-Gln",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[24319,493.21726,"C22H31N5O8","Asn-Phe-Val-Asp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[24347,493.26488,"C22H35N7O6","Arg-Val-Gly-Tyr",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[24364,493.35322,"C25H52NO6P","[PC (17:1)] 1-(1Z-heptadecenyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01070007",{"$nulls":5},"JJALPXFJIIZPRV-HFQDTZRISA-N"]
[24389,494.20128,"C22H30N4O9","Asp-Phe-Val-Asp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[24393,494.20599,"C20H30N8O5S","Ala-Met-His-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[24414,494.23766,"C23H34N4O8","Ile-Phe-Thr-Asp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[24438,494.32167,"C24H42N6O5","His-Ile-Ile-Leu",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[24459,495.17877,"C21H29N5O7S","Cys-Thr-Trp-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[24477,495.21515,"C22H33N5O6S","Cys-Phe-Val-Gln",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[24504,495.28053,"C22H37N7O6","Ile-Leu-Asn-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[24509,495.29177,"C21H37N9O5","Ile-Ala-Arg-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[24529,{"v":496.1264,"d":"496.12640"},"C20H24N4O9S","1-Nitro-5-hydroxy-6-glutathionyl-5,6-dihydronaphthalene",{"$nulls":3},"Xenobiotics Biodegradation and Metabolism","KEGG","Metabolism of xenobiotics by cytochrome P450","tbr00980+C14805","C14805",{"$nulls":6},"SFJZEQDXMXSLGC-RJXQQRCHSA-N"]
[24554,496.21693,"C22H32N4O9","Asp-Leu-Ser-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[24568,496.23556,"C23H36N4O6S","Leu-Met-Phe-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[24599,496.30362,"C27H44O8","3-alpha-20-alpha-dihydroxy-5-beta-pregnane3-glucuronide",null,6,null,null,"KEGG_HMDB",{"$nulls":4},"HMDB10352",{"$nulls":4},"ZFFFJLDTCLJDHL-UHFFFAOYSA-N"]
[24613,497.19442,"C21H31N5O7S","Ala-Met-Asn-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[24628,497.22743,"C25H31N5O6","Ala-Phe-Phe-Asn",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[24649,497.33257,"C23H43N7O5","Arg-Ile-Ile-Pro",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[24678,498.21012,"C24H34O11","Iridodial glucoside tetraacetate",null,5,null,"Lipids: Prenols","KEGG_Lipidmaps","Isoprenoids",null,"C11657","LMPR0102070026",{"$nulls":4},41171,"WRILMBKQMSIVJG-CUBFQIDASA-N"]
[24694,498.24783,"C26H34N4O6","Ala-Phe-Val-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[24723,499.17368,"C20H29N5O8S","Asn-Thr-Cys-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[24743,499.25029,"C19H33N9O7","Arg-Asn-Asn-Pro",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[24749,{"v":499.2699,"d":"499.26990"},"C25H42NO7P","LysoPE(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)",null,6,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoethanolamines",{"$nulls":3},"HMDB11519",{"$nulls":4},"KCWGBXXAJHVZNN-KOYQJJOGSA-N"]
[24768,499.92872,"C6H16O18P4","D-myo-inositol (1,2,3,6) tetrakisphosphate",{"$nulls":4},"Metacyc","phytate degradation I",{"$nulls":4},"CPD-6743",{"$nulls":3},"MRVYFOANPDTYBY-FTYOSCRSSA-F"]
[24793,500.21655,"C19H32N8O6S","Asn-Lys-Cys-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[24814,500.29854,"C26H44O9","Mupirocin",null,5.5,null,"Xenobiotics Drugs etc","KEGG",null,null,"C11758",{"$nulls":3},"12650-69-0",null,null,"MINDHVHHQZYEEK-HBBNESRFSA-N"]
[24838,500.42295,"C33H56O3","[ST diethyl(2:0/2:0/3:0)] (5Z,7E)-(1S,3R)-26,27-diethyl-24a,24b-dihomo-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020533",{"$nulls":5},"KUMFVSGWADYPMF-SPMLZIRESA-N"]
[24859,501.25471,"C20H35N7O8","Asn-Leu-Gln-Gln",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[24863,501.25873,"C25H35N5O6","Ile-Trp-Pro-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[24898,501.32748,"C22H43N7O6","Arg-Ile-Ile-Thr",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[24908,502.15559,"C20H30N4O7S2","Cys-Met-Ser-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[24933,502.23873,"C20H34N6O9","Glu-Leu-Asn-Gln",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[24950,502.25735,"C21H38N6O6S","Gln-Lys-Met-Pro",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[24978,502.30831,"C33H42O4","Kolanone",null,5.5,null,null,"KEGG",null,null,"C09948",{"$nulls":3},"81827-55-6",null,null,"QRKXZTBPUWMKHJ-BAWJEBPFSA-N"]
[24989,502.40221,"C32H54O4","[ST hydroxy(5:2/3:0)] (5Z,7E)-(1S,2R,3R)-2-(5-hydroxypentyl)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020523",{"$nulls":5},"GOUXUJYDTKDTAL-SYGLRRGUSA-N"]
[25003,503.21285,"C22H29N7O7","Asn-Trp-Gln-Gly",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[25034,503.25913,"C21H37N5O9","Glu-Leu-Lys-Asp",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[25052,503.27775,"C22H41N5O6S","Gln-Ile-Ile-Met",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[25073,504.00347,"C12H20N4O10P3S","Thiamin triphosphate",null,null,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc_HMDB","Thiamine metabolism","tbr00730+C03028","C03028",null,"HMDB01512","CPD-611","15666-52-1",9534,3586,"IWLROWZYZPNOFC-UHFFFAOYSA-O"]
[25080,504.16316,"C25H28O11","[Fv Hydroxy,methyl,trimethox] 6-Hydroxy-7-methyl-3',4',5'-trimethoxyaurone 4-O-rhamnoside",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12130046",{"$nulls":5},"ZFYBKKDWUKPQDX-PXAHRWAASA-N"]
[25098,504.16904,"C18H32O16","Umbelliferose",{"$nulls":4},"KEGG",null,null,"C08251",{"$nulls":3},"546-60-1",9859,null,"LNRUEZIDUKQGRH-DOQKTTIXSA-N"]
[25125,504.21549,"C23H32N6O5S","Ala-Met-Phe-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[25147,504.24058,"C24H42O7P2","SR 12813",null,5.5,null,null,"KEGG",null,null,"C15628",{"$nulls":3},"126411-39-0",null,null,"YQLJDECYQDRSBI-UHFFFAOYSA-N"]
[25170,{"v":504.273,"d":"504.27300"},"C21H40N6O6S","Gln-Lys-Met-Val",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[25192,{"v":504.9801,"d":"504.98010"},"C10H14N5O13P3","3'-Keto-3'-deoxy-ATP",{"$nulls":3},"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Puromycin biosynthesis","tbr00231+C07024","C07024",null,null,"CPD-10076",{"$nulls":3},"DWVQEFBZTUVQKH-XMRAEQSQSA-N"]
[25196,505.16562,"C18H27N5O12","Asn-Glu-Asp-Glu",null,15,null,"Peptide(tetra-)","Peptides","Acidic peptide"]
[25217,505.22063,"C20H35N5O8S","Asp-Leu-Met-Gln",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[25242,505.25365,"C24H35N5O7","Ile-Asn-Pro-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[25261,505.29003,"C25H39N5O6","Asn-Ile-Ile-Phe",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[25287,{"v":506.1795,"d":"506.17950"},"C18H30N6O9S","Glu-Met-Asn-Asn",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[25300,506.21251,"C22H30N6O8","Asn-Asn-Pro-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[25312,506.22712,"C18H34N8O7S","Arg-Thr-Cys-Gln",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[25345,506.27405,"C25H38N4O7","Glu-Leu-Phe-Val",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[25357,506.39712,"C31H54O5","[ST hydroxy(3:2/3:0/3:0)] (7E)-(1S,3R,20S)-20-(3R,4-dihydroxy-4-methy-propyl)-19-nor-9,10-seco-5,7-cholestadien-1,3,25-triol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020632",{"$nulls":3},473638,null,"DPFVGAAKUUYVQT-MADAENOKSA-N"]
[25382,507.20776,"C21H29N7O8","Asn-Phe-Asn-Asn",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[25391,507.21853,"C20H37N5O6S2","Asn-Leu-Met-Met",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[25427,507.30568,"C25H41N5O6","Leu-Lys-Phe-Thr",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[25436,507.36887,"C26H54NO6P","[PC (18:1)] 1-(1Z-octadecenyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01070009",{"$nulls":5},"WBOMIOWRFSPZMC-AYICAFKVSA-N"]
[25456,508.19917,"C23H32N4O7S","Asp-Met-Phe-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[25481,508.24679,"C23H36N6O5S","Argatroban",{"$nulls":4},"KEGG",null,null,"C04931",{"$nulls":3},"74863-84-6",null,null,"KXNPVXPOPUZYGB-VSVYTNTFSA-N"]
[25501,{"v":508.2897,"d":"508.28970"},"C25H40N4O7","Ile-Ile-Thr-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[25522,509.19442,"C22H31N5O7S","Cys-Thr-Thr-Trp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[25527,509.21218,"C22H31N5O9","Asn-Val-Asp-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[25551,509.24856,"C23H35N5O8","Ile-Thr-Asn-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[25572,509.31175,"C24H48NO8P","[PC (8:0/8:0)] 2,3-dioctanoyl-sn-glycero-1-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01011252",{"$nulls":5},"YHIXRNNWDBPKPW-QFIPXVFZSA-N"]
[25596,509.44441,"C31H59NO4","N-(2-hydroxytridecanoyl)-4,8-sphingadienine",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD-8431",{"$nulls":3},"NFZHZBZONXPYAQ-NPKLFXHASA-N"]
[25617,510.20743,"C21H30N6O9","Glu-Glu-His-Pro",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[25641,510.25505,"C21H34N8O7","Gln-Val-Gln-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[25646,{"v":510.2802,"d":"510.28020"},"C23H38N6O7","Glu-Ile-His-Leu",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[25682,511.21007,"C22H33N5O7S","Ile-Asn-Cys-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[25691,511.23906,"C21H33N7O8","Arg-Ser-Ser-Tyr",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[25721,{"v":512.1577,"d":"512.15770"},"C21H28N4O9S","Glu-Phe-Asp-Cys",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[25736,512.20532,"C21H32N6O7S","Glu-Met-Pro-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[25747,{"v":512.2271,"d":"512.22710"},"C26H32N4O7","Ala-Pro-Tyr-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[25761,512.26348,"C27H36N4O6","Ile-Phe-Phe-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[25786,513.11743,"C20H27N5O5S3","Cys-Trp-Cys-Cys",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[25812,513.24916,"C25H40NO8P","Phoslactomycin B",null,6.5,null,null,"KEGG",null,null,"C15710",{"$nulls":3},"122856-26-2",null,null,"GAIPQMSJLNWRGC-MZAVDHTQSA-N"]
[25831,{"v":514.1412,"d":"514.14120"},"C18H34N4O5S4","Cys-Met-Met-Met",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[25857,514.22499,"C26H34N4O5S","Cys-Phe-Phe-Val",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[25860,514.24275,"C26H34N4O7","Ala-Val-Tyr-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[25883,514.33396,"C21H42N10O5","Ala-Leu-Arg-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[25905,515.23398,"C20H33N7O9","Glu-Asp-Pro-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[25926,515.29283,"C19H37N11O6","Ala-Asn-Arg-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[25948,516.04095,"C21H16N4O8S2","cephalosporin 87/312",null,6,null,null,"Metacyc",{"$nulls":5},"CPD-9230",{"$nulls":3},"LHNIIDJCEODSHA-ONEGZZNKSA-M"]
[25975,516.23325,"C24H32N6O7","Gln-Trp-Pro-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[25993,516.26963,"C25H36N6O6","Lys-Trp-Pro-Ser",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[26000,{"v":516.2921,"d":"516.29210"},"C23H36N10O4","Trp-Arg-Arg",null,21,null,"Peptide(tri-)","Peptides","Basic peptide"]
[26019,516.41786,"C33H56O4","[ST hydroxy(6:2/3:0)] (5Z,7E)-(1S,2R,3R)-2-(6-hydroxyhexyl)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020534",{"$nulls":5},"MAINXJQGDLCPQQ-ALINLBMXSA-N"]
[26045,517.24963,"C20H35N7O9","Ile-Asp-Asp-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[26070,517.30127,"C25H39N7O5","Arg-Phe-Val-Pro",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[26084,518.13275,"C20H30N4O6S3","Cys-Met-Cys-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[26095,518.18604,"C20H30N4O12","Poly-g-D-glutamate",{"$nulls":3},"Amino Acid Metabolism","KEGG_HMDB","D-Glutamine and D-glutamate metabolism","tbr00471+C05723","C05723",null,"HMDB04135",{"$nulls":4},"LJVWRHJDEMCHNS-FDYHWXHSSA-N"]
[26123,518.24487,"C19H34N8O9","Glu-Gln-Ser-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[26140,518.25623,"C25H44O7P2","poly-trans,mono-cis-pentaprenyl diphosphate",null,6,null,null,"Metacyc",{"$nulls":5},"CPD-11988"]
[26168,518.32504,"C23H46N6O5S","Leu-Lys-Lys-Met",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[26185,519.20776,"C22H29N7O8","Asn-Trp-Asn-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[26210,519.25538,"C22H33N9O6","Gln-Val-His-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[26214,{"v":519.2693,"d":"519.26930"},"C25H37N5O7","Glu-Lys-Phe-Pro",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[26235,519.34207,"C27H45N5O5","Ile-Leu-Lys-Phe",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[26259,{"v":520.2104,"d":"520.21040"},"C23H32N6O6S","Gln-Met-Trp-Gly",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[26280,520.24277,"C19H36N8O7S","Arg-Met-Gln-Ser",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[26304,520.30362,"C29H44O8","Cyasterone",null,5.5,null,null,"KEGG",null,null,"C08816",{"$nulls":3},"17086-76-9",3984,null,"NEFYSBQJYCICOG-YSEUJXISSA-N"]
[26309,520.32609,"C27H44N4O6","Ile-Leu-Leu-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[26330,521.21218,"C23H31N5O9","Asp-Gln-Pro-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[26350,521.24856,"C24H35N5O8","Asp-Lys-Pro-Tyr",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[26379,521.30742,"C23H39N9O5","Arg-Leu-Pro-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[26395,521.38453,"C27H56NO6P","[PC methyl(18:1)] 1-(9E-octadecenyl)-2-methyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01040058",{"$nulls":5},"PMGYFTVAICGLRU-BUHFOSPRSA-N"]
[26424,522.23258,"C24H34N4O9","Glu-Glu-Phe-Val",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[26440,522.26175,"C31H38O7","[Fv] Exiguaflavanone D",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140483",{"$nulls":5},"GVIHRMQHJHVHCT-UHFFFAOYSA-N"]
[26449,522.28422,"C29H38N4O5","Ile-Phe-Phe-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[26474,523.18829,"C18H33N7O7S2","Arg-Met-Asp-Cys",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[26486,523.21007,"C23H33N5O7S","Met-Thr-Trp-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[26519,{"v":523.3006,"d":"523.30060"},"C25H41N5O7","Leu-Lys-Thr-Tyr",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[26525,523.36379,"C26H54NO7P","[PC (18:0)] 1-octadecanoyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Metacyc_Lipidmaps","Glycerophosphocholines",null,null,"LMGP01050028",null,"CPD-8345",{"$nulls":3},"IHNKQIMGVNPMTC-UHFFFAOYSA-N"]
[26544,524.15117,"C21H28N6O6S2","Cys-Cys-Tyr-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[26570,524.25946,"C23H36N6O8","Asn-Lys-Thr-Tyr",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[26589,524.34347,"C24H44N8O5","His-Leu-Lys-Lys",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[26614,525.22572,"C23H35N5O7S","Gln-Met-Phe-Thr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[26635,525.26997,"C26H35N7O5","Ile-Trp-Ala-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[26659,526.17806,"C20H30N8O5S2","Cys-Met-His-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[26680,526.23873,"C22H34N6O9","Glu-Glu-His-Ile",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[26684,526.24275,"C27H34N4O7","Phe-Thr-Pro-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[26706,{"v":527.1686,"d":"527.16860"},"C21H29N5O9S","Glu-Asn-Cys-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[26733,{"v":527.2526,"d":"527.25260"},"C22H37N7O6S","Gln-Leu-Met-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[26751,527.34582,"C28H49NO8","Dihydropicromycin",null,6,null,null,"KEGG",null,null,"C15755",{"$nulls":3},"27656-56-0",null,null,"PZIAAMUMLHGAFI-UHFFFAOYSA-N"]
[26778,528.23662,"C22H36N6O7S","Glu-Leu-Met-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[26783,528.25571,"C23H32N10O5","His-Val-His-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[26816,529.00122,"C9H18N5O15P3","2-amino-4-oxo-6-(erythro-1',2',3'-trihydroxyprolyl)-7,8-dihydroxypteridine triphosphate",{"$nulls":4},"KEGG_Metacyc",null,null,"C05254",null,null,"2-AMINO-ETCETERA-TRIPHOSPHATE",{"$nulls":3},"LANZWJSPZAYYNO-UHFFFAOYSA-J"]
[26828,529.20672,"C19H31N9O7S","Arg-Asp-Cys-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[26842,529.25365,"C26H35N5O7","Ile-Trp-Asp-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[26873,530.07028,"C16H24N2O14P2","dTDP-3-oxo-4,6-dideoxy-D-glucose",{"$nulls":3},"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG","Polyketide sugar unit biosynthesis","tbr00523+C11909","C11909",{"$nulls":4},29721,null,"RZMOCWAVIGQAOB-DIRLFQLBSA-N"]
[26881,{"v":530.1795,"d":"530.17950"},"C20H30N6O9S","Glu-Met-Asp-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[26898,530.23451,"C22H38N6O5S2","Ile-Met-Met-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[26923,530.28528,"C26H38N6O6","Ile-Trp-Val-Asn",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[26952,531.06553,"C15H23N3O14P2","CDP-4-dehydro-3,6-dideoxy-D-glucose epimer",{"$nulls":4},"KEGG_Metacyc","CDP-ascarylose biosynthesis __ superpathway of CDP-3,6-dideoxyhexose biosynthesis",null,"C17326",null,null,"CPD-9756",{"$nulls":3},"DATWFRMXXZBEPM-SGLIKCFUSA-N"]
[26968,531.24415,"C24H33N7O7","Asn-Trp-Val-Asn",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[26991,531.30568,"C27H41N5O6","Leu-Leu-Thr-Trp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[27013,532.12169,"C25H24O13","Malonylglycitin",null,6,null,"Biosynthesis of Secondary Metabolites","KEGG","Isoflavonoid biosynthesis","tbr00943+C16197","C16197",{"$nulls":6},"OWMHCYFEIJPHFB-GOZZSVHWSA-N"]
[27017,532.15808,"C26H28O12","Flavonol 3-O-D-xylosylgalactoside",{"$nulls":4},"KEGG",null,null,"C04193",{"$nulls":4},5081,null,"QBUWNMMELNULIT-SPIUOQJESA-N"]
[27042,532.24929,"C21H36N6O10","L-Ala-D-Glu-meso-A2pm-D-Ala-D-Ala",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-1085",{"$nulls":3},"RALYHMDCAUUMJL-UHFFFAOYSA-M"]
[27063,532.28363,"C30H41FO7","Triamcinolone hexacetonide",null,5.5,null,"Xenobiotics Drugs etc","KEGG",null,null,"C08185",{"$nulls":3},"5611-51-8",null,2904,"TZIZWYVVGLXXFV-FLRHRWPCSA-N"]
[27082,{"v":532.4069,"d":"532.40690"},"C40H52","3,4,3',4'-tetradehydro-&beta;,&beta;-carotene",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD-7856"]
[27108,533.24856,"C25H35N5O8","Glu-Leu-Trp-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[27127,533.29955,"C22H43N7O6S","Gln-Lys-Lys-Met",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[27137,534.06519,"C15H24N2O15P2","dUDP-L-rhamnose",{"$nulls":4},"Metacyc",{"$nulls":5},"DUDP-L-RHAMNOSE",{"$nulls":3},"WQNUMQIGYLPRJS-UGXKCPMBSA-L"]
[27153,534.20743,"C23H30N6O9","Glu-Trp-Asn-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[27182,534.26965,"C19H38N10O6S","Arg-Thr-Cys-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[27207,535.09605,"C18H26N5O8PS2","Lipoyl-AMP",null,null,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Lipoic acid metabolism","tbr00785+C16238","C16238",null,null,"LIPOYL-AMP",null,55451,null,"QWEGOCJRZOKSOE-NLJBGGCZSA-N"]
[27218,535.21007,"C24H33N5O7S","Asp-Leu-Trp-Cys",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[27232,535.24308,"C28H33N5O6","Phe-Trp-Pro-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[27263,535.36379,"C27H54NO7P","[PC (16:2/3:0)] 1-hexadecyl-2-(2E-propionyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01020070",{"$nulls":5},"FZTHXYOLVRRAMJ-AREMUKBSSA-N"]
[27277,536.17883,"C20H32N4O11S","Met-Glu-Glu-Glu",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[27302,536.25294,"C23H36N8O5S","Ile-Met-His-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[27322,536.29854,"C29H44O9","Rhodexin A",null,5.5,null,null,"KEGG",null,null,"C08877",{"$nulls":3},"545-49-3",8831,null,"HFMLTKBZNAPPNY-CEKKCSHUSA-N"]
[27327,536.33223,"C26H44N6O6","Lys-Lys-Val-Tyr",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[27354,537.10598,"C30H19NO9","Dynemicin A",null,6,null,null,"KEGG",null,null,"C11471",{"$nulls":3},"124412-57-3",null,null,"AFMYMMXSQGUCBK-CWSCUYGGSA-N"]
[27372,{"v":537.2376,"d":"537.23760"},"C31H31N5O4","Phe-Trp-Trp",null,10,null,"Peptide(tri-)","Peptides","Hydrophobic peptide"]
[27393,537.26997,"C27H35N7O5","His-Trp-Val-Pro",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[27417,537.37944,"C27H56NO7P","[PC (18:2)] 1-octadecyl-2-formyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01020084",{"$nulls":5},"PMXZPEIQBWOTPL-HHHXNRCGSA-N"]
[27438,{"v":538.09,"d":"538.09000"},"C30H18O10","Hinokiflavone",null,5.5,null,null,"KEGG",null,null,"C10057",{"$nulls":3},"19202-36-9",null,null,"WTDHMFBJQJSTMH-UHFFFAOYSA-N"]
[27446,538.19696,"C27H35O9Cl","[FA methyl,oxo(4:0/4:0/4:0)] methyl 5S,6S,12R-triacetoxy-9-oxo-10-chloro-7E,10E,14Z,17Z-prostatetraenoate-cyclo[8,12R]",null,5,null,"Lipids: Fatty Acyls","Lipidmaps","Eicosanoids",null,null,"LMFA03120032",{"$nulls":5},"OPEISPBBJXUHDT-WHRWPGLXSA-N"]
[27467,538.26522,"C26H34N8O5","His-Phe-Val-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[27484,538.33396,"C23H42N10O5","Arg-Lys-Val-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[27512,539.20498,"C23H33N5O8S","Glu-Met-Phe-Asn",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[27529,{"v":539.2526,"d":"539.25260"},"C23H37N7O6S","Arg-Met-Phe-Ser",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[27561,540.20676,"C23H32N4O11","Glu-Glu-Thr-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[27574,540.22922,"C21H32N8O9","Glu-Gln-Gln-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[27586,{"v":540.2584,"d":"540.25840"},"C28H36N4O7","Ile-Phe-Phe-Asp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[27611,{"v":540.4754,"d":"540.47540"},"C33H64O5","DG(14:0/16:0/0:0)",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07011",{"$nulls":4},"NYNQTTOUQMCOEM-HKBQPEDESA-N"]
[27639,541.26488,"C26H35N7O6","Arg-Phe-Gly-Tyr",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[27656,542.16826,"C22H30N4O10S","Cys-Glu-Glu-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[27665,542.22328,"C24H38N4O6S2","Met-Met-Val-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[27681,542.27474,"C21H38N10O5S","Arg-Lys-Cys-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[27704,543.19819,"C23H34N3O10P","Phosphoramidon",{"$nulls":4},"KEGG_Metacyc",null,null,"C00563",null,null,"CPD-9084","36357-77-4",null,null,"ZPHBZEQOLSRPAK-XLCYBJAPSA-N"]
[27726,{"v":543.2693,"d":"543.26930"},"C27H37N5O7","Glu-Ile-Pro-Trp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[27751,544.15808,"C27H28O12","Premithramycin A1",null,6,null,"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG","Biosynthesis of type II polyketide products","tbr01057+C12384","C12384",{"$nulls":6},"RPAFQXAVFGSQFL-NYJNVLOGSA-N"]
[27775,544.26455,"C26H36N6O7","Asp-Lys-Trp-Pro",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[27796,{"v":544.3333,"d":"544.33330"},"C23H44N8O7","Glu-Leu-Lys-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[27814,545.19559,"C20H35NO16","alpha-D-Galactosyl-N-acetyllactosamine",{"$nulls":4},"KEGG",null,null,"C04428",{"$nulls":6},"DOTQRWNRHKNWIL-MOBJFDSMSA-N"]
[27821,545.22341,"C24H31N7O8","Asp-Phe-Gln-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[27840,545.27103,"C24H35N9O6","Ala-Trp-Asn-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[27870,{"v":546.0652,"d":"546.06520"},"C16H24N2O15P2","dTDP-4-dehydro-6-deoxy-alpha-D-glucose",{"$nulls":3},"Carbohydrate Metabolism","KEGG","Nucleotide sugars metabolism","tbr00520+C00687","C00687",{"$nulls":4},10510]
[27891,546.20743,"C24H30N6O9","Glu-Phe-Asp-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[27905,546.24381,"C25H34N6O8","Asn-Leu-Trp-Asp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[27916,546.25907,"C29H34N6O5","His-Phe-Phe-Pro",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[27950,547.09683,"C16H27N3O14P2","dTDP-4-amino-4,6-dideoxy-D-galactose",{"$nulls":4},"KEGG_Metacyc",null,null,"C04346",null,null,"DTDP-4-AMINO-46-DIDEOXY-D-GALACTOSE",null,10507,null,"UIVJXHWSIFBBCY-FQLHZTMTSA-N"]
[27965,547.23906,"C24H33N7O8","Gln-Thr-Tyr-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[27976,547.27882,"C22H41N7O7S","Arg-Glu-Ile-Met",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[28010,548.22308,"C24H32N6O9","Glu-Thr-Trp-Asn",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[28031,548.27338,"C28H40N2O9","Antimycin A1",null,5.5,null,null,"KEGG",null,null,"C11339",{"$nulls":3},"642-15-9",null,null,"UIFFUZWRFRDZJC-UHFFFAOYSA-N"]
[28041,548.30708,"C25H40N8O6","Arg-Leu-Phe-Asn",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[28060,549.22572,"C25H35N5O7S","Asp-Met-Trp-Val",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[28086,549.32748,"C26H43N7O6","Ile-Val-Tyr-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[28105,550.16864,"C26H30O13","[Fv] Chalconaringenin 2'-rhamnosyl-(1->4)-xyloside",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120252",{"$nulls":5},"LEHJVTGYXXQXJI-JDRFYVJVSA-N"]
[28125,550.25735,"C25H38N6O6S","Lys-Met-Trp-Ser",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[28130,{"v":550.2778,"d":"550.27780"},"C29H42O10","Adonitoxin",{"$nulls":4},"KEGG",null,null,"C08843",{"$nulls":3},"17651-61-5",2491,null,"ARANEVHRNOGYRH-BBNLJEPRSA-N"]
[28151,550.47498,"C38H62O2","[PR] all-trans-retinyl oleate",null,5,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR01090015",{"$nulls":5},"FXKDHZXYYBPLHI-BJZMZYDVSA-N"]
[28175,551.26384,"C23H37N9O5S","His-Lys-Met-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[28200,{"v":551.3587,"d":"551.35870"},"C27H54NO8P","[PE (9:0/13:0)] 1-nonanoyl-2-tridecanoyl-sn-glycero-3-phosphoethanolamine",null,6,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoethanolamines",null,null,"LMGP02010282",{"$nulls":5},"IFXUMLSMEHSCJG-UHFFFAOYSA-N"]
[28216,552.21549,"C27H32N6O5S","Cys-Phe-Phe-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[28245,552.30939,"C26H44N6O5S","Lys-Lys-Met-Phe",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[28261,552.43312,"C40H56O","[PR] 1-Hydroxy-3,4-didehydrolycopene/ 3,4-Dehydrorhodopin/ 3,4-Didehydrorhodopin",null,5,null,"Lipids: Prenols","KEGG_Lipidmaps","Isoprenoids","tbr00906+C15874","C15874","LMPR01070115",{"$nulls":5},"YNXUITAACINYQG-VWQKURAKSA-N"]
[28274,553.20288,"C24H35N5O6S2","Met-Met-Trp-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[28287,553.24963,"C23H35N7O9","Glu-Ser-Tyr-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[28319,553.50701,"C34H67NO4","4-hydroxysphing-8(E)-enine-16:0, ceramide",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD-9810",{"$nulls":3},"SUMVQFSAPMASFY-IOPCWJIMSA-N"]
[28340,554.27405,"C29H38N4O7","Glu-Leu-Phe-Phe",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[28352,554.31044,"C30H42N4O6","Ile-Ile-Phe-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[28369,555.21113,"C22H33N7O8S","Arg-Asp-Cys-Tyr",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[28397,555.32413,"C22H41N11O6","Arg-Gln-Pro-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[28414,556.23893,"C25H40N4O6S2","Ile-Met-Met-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[28423,{"v":556.254,"d":"556.25400"},"C21H36N10O6S","Arg-Met-Asn-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[28459,557.28226,"C24H35N11O5","His-Lys-His-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[28464,557.31175,"C28H48NO8P","[PC (6:2/14:2)] 1-(3E,5E-hexadienoyl)-2-(11E,13E-tetradecadienoyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01011236",{"$nulls":5},"PCVXFMVFELOBDV-OJWHMCDOSA-N"]
[28488,{"v":558.253,"d":"558.25300"},"C33H35FN2O5","Atorvastatin",null,6,null,"Xenobiotics Drugs etc","KEGG_HMDB",null,null,"C06834",null,"HMDB05006",null,"134523-00-5",2910,1136,"XUKUURHRXDUEBC-KAYWLYCHSA-N"]
[28509,558.32782,"C27H42N8O5","Arg-Trp-Val-Val",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[28527,559.18492,"C24H29N7O7S","Asp-Trp-Cys-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[28554,559.31183,"C27H41N7O6","Ile-Lys-Trp-Asn",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[28572,560.21184,"C26H32N4O10","Glu-Ser-Tyr-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[28579,560.23431,"C24H32N8O8","Asn-Gln-Tyr-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[28604,560.29585,"C27H40N6O7","Glu-Lys-Trp-Val",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[28637,561.23945,"C21H35N7O11","Arg-Glu-Glu-Glu",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[28649,561.27334,"C26H39N7O5S","His-Lys-Met-Phe",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[28663,561.34209,"C23H47N9O5S","Arg-Lys-Lys-Met",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[28694,562.25735,"C26H38N6O6S","Asn-Leu-Met-Trp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[28708,562.29037,"C30H38N6O5","His-Leu-Phe-Phe",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[28723,{"v":562.4386,"d":"562.43860"},"C38H58O3","2-Hexaprenyl-3-methyl-6-methoxy-1-4-benzoquinol",null,5.5,null,null,"HMDB",{"$nulls":4},"HMDB12147",{"$nulls":4},"ATQQULXELMEJIX-LYBKPRGTSA-N"]
[28744,563.24137,"C26H37N5O7S","Ile-Met-Trp-Asp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[28773,564.03938,"C15H22N2O17P2","UDP-3-ketoglucose",{"$nulls":3},"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG_Metacyc","Biosynthesis of ansamycins","tbr01051+C12210","C12210",null,null,"CPD-10220",{"$nulls":3},"VRDZHCNPFRUVRQ-SZNRHJFNSA-N"]
[28793,564.21549,"C28H32N6O5S","Ala-Trp-Trp-Cys",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[28799,564.23662,"C25H36N6O7S","Glu-Lys-Trp-Cys",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[28818,564.31004,"C35H40N4O3","Bonafousine",null,6,null,null,"KEGG",null,null,"C09050",{"$nulls":3},"60820-65-7",null,null,"HLAQOSKRDJCTPZ-BCVSJKHFSA-N"]
[28844,564.58453,"C38H76O2","hexadecyl docosanoate",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD-7788",{"$nulls":3},"UEDYHQHDUXDFGA-UHFFFAOYSA-N"]
[28863,565.23973,"C26H31N9O6","His-Trp-Ser-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[28888,565.37435,"C28H56NO8P","[PC (14:0/6:0)] 1-tetradecanoyl-2-hexanoyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010519",{"$nulls":5},"PAMBKEAQUVFGMD-UHFFFAOYSA-N"]
[28909,565.44713,"C30H64NO6P","[PC (6:2/16:2)] 1-hexyl-2-hexadecyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01040076",{"$nulls":5},"HCRNYOFVIUCKEV-UHFFFAOYSA-N"]
[28913,{"v":565.5434,"d":"565.54340"},"C36H71NO3","sphing-8(E)-enine-18:0, ceramide",null,5.5,null,null,"Metacyc","Sphingolipid metabolism",{"$nulls":4},"CPD-9819",{"$nulls":3},"JMPLFUURXXTPIA-XTQSDGFTSA-N"]
[28948,566.31765,"C25H42N8O7","Arg-Lys-Thr-Tyr",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[28958,566.41238,"C40H54O2","3'-hydroxy-e-e-caroten-3-one",null,5.5,null,null,"HMDB",{"$nulls":4},"HMDB02020",{"$nulls":4},"OTHWKRBAHPOBSP-DKLMTRRASA-N"]
[28974,567.23291,"C28H33N5O8","Asp-Phe-Thr-Trp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[29003,567.37712,"C31H53NO8","5-O-beta-D-Mycaminosyltylactone",null,6,null,"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG","Biosynthesis of 12-, 14- and 16-membered macrolides","tbr00522+C12001","C12001",{"$nulls":6},"BMKVJAXXBOWJEE-BPFVPZITSA-N"]
[29028,568.27578,"C27H36N8O6","Ile-Tyr-His-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[29039,568.30496,"C34H40N4O4","Crenatine A",null,6,null,null,"KEGG",null,null,"C10002",{"$nulls":3},"52801-20-4",null,null,"NAMLDTWANUOXLT-GQIVPORTSA-N"]
[29053,568.42803,"C40H56O2","[PR] meso-Zeaxanthin/ (3R,3'S)-Zeaxanthin",null,5,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR01070013",{"$nulls":5},"JKQXZKUSFCKOGQ-YOPUJPICSA-N"]
[29084,568.50668,"C35H68O5","[GL (16:0/16:0)] 1,2-dihexadecanoyl-rac-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Diradylglycerols",null,null,"LMGL02010001",{"$nulls":5},"JEJLGIQLPYYGEE-UHFFFAOYSA-N"]
[29098,{"v":569.2308,"d":"569.23080"},"C28H35N5O6S","Met-Phe-Trp-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[29110,569.26317,"C24H39N7O7S","Arg-Met-Thr-Tyr",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[29127,570.21866,"C25H30N8O8","Asp-Tyr-His-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[29148,570.44368,"C40H58O2","[PR] 1,1'-(OH)_2-3,4-Didehydrolycopene",null,5,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR01070180",{"$nulls":5},"NJDYXCXZPKNDPR-ABMRICDRSA-N"]
[29175,571.28668,"C26H37N9O6","Arg-Pro-Tyr-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[29197,572.26348,"C32H36N4O6","Phe-Phe-Pro-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[29220,573.12072,"C18H28N3O16P","CMP-2-keto-3-deoxy-D-glycero-D-galacto-nononate",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-10737"]
[29242,573.32748,"C28H43N7O6","Gln-Leu-Lys-Trp",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[29246,573.34593,"C21H43N13O6","Arg-Ser-Arg-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[29267,574.25398,"C30H34N6O6","Pro-Trp-Trp-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[29292,574.44447,"C32H62O8","[FA (6:0)] 1-(O-alpha-D-glucopyranosyl)-3-keto-(25R)-hexaconsanol",null,5,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty acyl glycosides",null,null,"LMFA13010020",{"$nulls":5},"ZAOCREGSHHBKIE-WTFAMJSXSA-N"]
[29311,575.24923,"C29H33N7O6","Ala-Trp-Trp-Asn",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[29337,576.21799,"C25H32N6O10","Glu-Glu-His-Tyr",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[29350,576.26963,"C30H36N6O6","Ser-Trp-Trp-Val",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[29362,576.34961,"C26H44N10O5","Arg-Phe-Val-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[29395,577.30127,"C30H39N7O5","His-Lys-Phe-Phe",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[29407,578.05503,"C16H24N2O17P2","dTDP-D-glucuronate",{"$nulls":3},"Carbohydrate Metabolism","KEGG","Nucleotide sugars metabolism","tbr00520+C06017","C06017",{"$nulls":4},10523,null,"WNUWWHMCMPDGLG-LHBOOPKSSA-N"]
[29432,{"v":578.2489,"d":"578.24890"},"C29H34N6O7","Asn-Trp-Pro-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[29441,578.28528,"C30H38N6O6","Gln-Phe-Trp-Val",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[29477,579.25491,"C27H41N5O5S2","Leu-Met-Met-Trp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[29486,579.30166,"C26H41N7O8","Arg-Glu-Ile-Tyr",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[29502,{"v":579.39,"d":"579.39000"},"C29H58NO8P","[PE (9:0/15:0)] 1-nonanoyl-2-pentadecanoyl-sn-glycero-3-phosphoethanolamine",null,6,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoethanolamines",null,null,"LMGP02010284",{"$nulls":5},"LKHHWIAUNYCTLC-UHFFFAOYSA-N"]
[29531,580.15808,"C30H28O12","[Fv Trihydroxy(9:1)] 5,7,4'-Trihydroxyflavanone 7-(2-p-Coumaroylglucoside)",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140258",{"$nulls":5},"GWQICLAGXZQERP-OQMWYOKPSA-N"]
[29551,580.26052,"C24H36N8O9","Glu-Asn-Tyr-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[29576,580.50668,"C36H68O5","DG(15:0/18:1(9Z)/0:0)",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07073",{"$nulls":4},"GWAPRYUVSHVZHN-PDGPHRJUSA-N"]
[29596,581.29955,"C26H43N7O6S","Ile-Met-Tyr-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[29601,581.53831,"C36H71NO4","4-hydroxysphing-8(E)-enine-18:0, ceramide",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD-9891",{"$nulls":3},"DPSVAJOUDJRIIM-MQRYIRRGSA-N"]
[29622,582.24381,"C28H34N6O8","His-Thr-Tyr-Tyr",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[29646,{"v":582.4073,"d":"582.40730"},"C40H54O3","[PR] Flexixanthin/ 4-Oxosaproxanthin",null,5,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR01070102",{"$nulls":5},"LLKMUZAISVDKFO-PJPUVCQISA-N"]
[29667,583.22783,"C28H33N5O9","Glu-Trp-Ser-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[29691,584.24957,"C30H32N8O5","His-Trp-Trp-Gly",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[29706,584.31964,"C30H48O11","Cholicacidglucuronide",null,5,null,"Lipids: Sterol lipids","KEGG_HMDB","Pentose and glucuronate interconversions__Starch and sucrose metabolism","tbr00040+C03033","C03033",null,"HMDB02577",null,"76060-22-5",null,6714,"RBLDVEUUCHVWMW-SXYQVCRBSA-N"]
[29716,584.42295,"C40H56O3","Caloxanthin",null,5.5,null,"Biosynthesis of Secondary Metabolites","KEGG_Lipidmaps","Carotenoid biosynthesis","tbr00906+C16282","C16282","LMPR01070134",{"$nulls":5},"PKHJWTKRKQNNJE-RJLXQHJHSA-N"]
[29741,585.27986,"C29H39N5O8","Tigecycline",{"$nulls":3},"Xenobiotics Drugs etc","KEGG",null,null,"C12012",{"$nulls":3},"220620-09-7",null,null,"FPZLLRFZJZRHSY-HJYUBDRYSA-N"]
[29758,586.24142,"C31H38O11","Baccatin III",null,5.5,"TBR","Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Diterpenoid biosynthesis","tbr00904+C11900","C11900",null,null,"BACCATIN-III","27548-93-2",29546,null,"OVMSOCFBDVBLFW-VHLOTGQHSA-N"]
[29786,586.45972,"C37H62O5","DG(14:1(9Z)/20:4(8Z,11Z,14Z,17Z)/0:0)",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07055",{"$nulls":4},"NYQIPTKLAVMMTM-GVVBUXEXSA-N"]
[29797,{"v":587.0666,"d":"587.06660"},"C16H23N5O15P2","GDP-4-keto-6-L-deoxygalactose",{"$nulls":4},"KEGG_Metacyc_HMDB",null,null,"C14830",null,"HMDB01391","GDP-4-DEHYDRO-6-L-DEOXYGALACTOSE",{"$nulls":3},"PNHLMHWWFOPQLK-ZQXLIXSRSA-N"]
[29831,{"v":588.2584,"d":"588.25840"},"C32H36N4O7","Phe-Pro-Tyr-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[29842,588.29797,"C22H40N10O9","Arg-Glu-Arg-Glu",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[29860,588.47538,"C37H64O5","DG(14:1(9Z)/20:3(8Z,11Z,14Z)/0:0)",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07053",{"$nulls":4},"IUUIEXFKBNBZAX-WHJULUMISA-N"]
[29881,589.10739,"C18H29N3O15P2","dTDP-4-acetamido-4-6-dideoxy-D-galactose",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB12222",{"$nulls":4},"YHXQWYBLXUELDA-ANBZSJOMSA-N"]
[29907,590.20465,"C27H34N4O9S","Asp-Met-Tyr-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[29926,590.28931,"C36H38N4O4","DimethylprotoporphyrinIXdimethylester",null,6,null,null,"HMDB",{"$nulls":4},"HMDB00810",{"$nulls":3},5774,"WASRLAPXOHTNAX-MFBGAUBSSA-N"]
[29933,590.36526,"C27H46N10O5","Ile-Phe-Arg-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[29955,591.25404,"C27H37N5O10","mycobactin M",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12069"]
[29978,592.26455,"C30H36N6O7","Thr-Thr-Trp-Trp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[30000,592.50668,"C37H68O5","[GL (17:1/17:1)] 1,2-di-(9Z-heptadecenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Diradylglycerols",null,null,"LMGL02010021",{"$nulls":5},"CNWDFRHWESXPEY-QODZUMENSA-N"]
[30025,593.28495,"C31H39N5O7","Glu-Ile-Phe-Trp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[30043,593.40565,"C30H60NO8P","[PC (18:0/4:2)] 1-octadecanoyl-2-butyryl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010831",{"$nulls":5},"NLJNNXCWMRDAHH-UHFFFAOYSA-N"]
[30050,593.40565,"C30H60NO8P","[PE (13:0/12:0)] 1-tridecanoyl-2-dodecanoyl-sn-glycero-3-phosphoethanolamine",null,6,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoethanolamines",null,null,"LMGP02010244",{"$nulls":5},"SJAHVXJYIFHZIZ-UHFFFAOYSA-N"]
[30069,594.15847,"C27H30O15","[Fv] Palasitrin",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12130006",{"$nulls":5},"HXDMAFOJZRTAQK-UHFFFAOYSA-N"]
[30095,594.27299,"C36H38N2O6","Aromoline",null,6.5,null,"Biosynthesis of Secondary Metabolites","KEGG","Alkaloid biosynthesis I","tbr00950+C06514","C06514",{"$nulls":6},"ZVVVPJJQRQNTAT-URLMMPGGSA-N"]
[30108,594.29143,"C29H38N8O6","Arg-Phe-Trp-Ser",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[30140,595.26421,"C30H37N5O8","Asp-Leu-Trp-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[30145,595.28284,"C31H41N5O5S","Leu-Met-Phe-Trp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[30179,{"v":596.2417,"d":"596.24170"},"C29H36N6O6S","Tetragastrin",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB05775",{"$nulls":4},"RGYLYUZOGHTBRF-BIHRQFPBSA-N"]
[30190,596.31045,"C26H44N8O6S","Arg-Lys-Met-Tyr",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[30218,597.23577,"C35H34MgN4O4","magnesium-protoporphyrin IX 13-monomethyl ester",null,7,null,null,"KEGG_Metacyc","Porphyrin and chlorophyll metabolism","tbr00860+C04536","C04536",null,null,"MG-PROTOPORPHYRIN-MONOMETHYL-ESTER",{"$nulls":3},"JHTBRMHXRULRGV-NCCDZXNNSA-M"]
[30235,598.22097,"C28H34N6O7S","Cys-Trp-Gln-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[30244,598.31181,"C27H51O12P","[PI (18:1)] 1-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)",null,5.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoinositols",null,null,"LMGP06050005",{"$nulls":5},"UGDOFRYHDCDVHD-UCYWEKOQSA-N"]
[30264,599.39796,"C24H49N13O5","Ile-Arg-Arg-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[30284,600.41786,"C40H56O4","[PR] Neoxanthin",null,5,null,"Lipids: Prenols","KEGG_Metacyc_Lipidmaps_HMDB","Carotenoid biosynthesis","tbr00906+C08606","C08606","LMPR01070061","HMDB03020","CPD1F-135","14660-91-4",7517,41495,"PGYAYSRVSAJXTE-CLONMANBSA-N"]
[30309,601.20288,"C28H35N5O6S2","Cys-Met-Trp-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[30330,602.12717,"C28H26O15","[Fv hydroxy(4:0/9:1)] (2S)-5,7,3',4'-Tetrahydroxyflavanone 7-(6-galloylglucoside)",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140388",{"$nulls":5},"SHPCBRSOJXQRDY-MTZURCGYSA-N"]
[30354,602.49103,"C38H66O5","DG(15:0/20:4(5Z,8Z,11Z,14Z)/0:0)",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07083",{"$nulls":4},"ATYAOFUCOSYTLI-QKTVEPRCSA-N"]
[30379,604.09314,"C16H26N6O15P2","GDP-D-perosamine",{"$nulls":4},"Metacyc","GDP-&amp;alpha;-D-perosamine biosynthesis",{"$nulls":4},"CPD-9387",{"$nulls":3},"KWPPERTUHPQBHX-YVXBHLEUSA-M"]
[30380,604.15808,"C32H28O12","actinorhodin intermediate",null,6,null,"Biosynthesis of Secondary Metabolites","Metacyc","actinorhodin biosynthesis",{"$nulls":4},"CPD1A0-6119",{"$nulls":3},"SBUXZMWLUZDDQC-XHXARZKCSA-L"]
[30404,604.50668,"C38H68O5","[GL (17:2/18:1)] 1-(9Z,12Z-heptadecadienoyl)-2-(9Z-octadecenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Diradylglycerols",null,null,"LMGL02010038",{"$nulls":5},"AAFCSIBJPTUUCS-SNIIMPBOSA-N"]
[30429,605.37616,"C27H47N11O5","Arg-Lys-Phe-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[30445,606.24381,"C30H34N6O8","Glu-Trp-Trp-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[30474,607.08157,"C17H27N3O17P2","[SL acety] UDP-N-acetyl-alphaD-glucosamine",null,6,null,"Lipids: Saccharolipids","Lipidmaps","Acylaminosugars",null,null,"LMSL01010002",{"$nulls":5},"LFTYTUAZOPRMMI-NRFDBSNNSA-N"]
[30490,{"v":607.4213,"d":"607.42130"},"C31H62NO8P","[PC (13:0/10:0)] 1-tridecanoyl-2-decanoyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010453",{"$nulls":5},"PFQMIRPZRSGXBT-UHFFFAOYSA-N"]
[30499,607.45769,"C32H66NO7P","LysoPC(24:0)",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00564+C04230","C04230",null,"HMDB10405",{"$nulls":4},"SKJMUADLQLZAGH-WJOKGBTCSA-N"]
[30529,608.32169,"C26H44N10O5S","Arg-Met-Phe-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[30544,609.25471,"C29H35N7O8","Gln-Tyr-Tyr-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[30569,610.18393,"C20H34N8O10S2","glutathione amide disulfide",{"$nulls":4},"Metacyc","glutathione amide metabolism",{"$nulls":4},"CPD-6402",{"$nulls":3},"GHAQVXIUYDMOEB-UHFFFAOYSA-N"]
[30581,610.23873,"C29H34N6O9","Glu-Tyr-Tyr-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[30614,611.27438,"C34H37N5O6","Phe-Trp-Pro-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[30620,611.31077,"C35H41N5O5","Leu-Phe-Phe-Trp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[30639,612.36622,"C36H52O8","Mancinellin",null,5.5,null,null,"KEGG",null,null,"C09127",{"$nulls":3},"57672-76-1",null,null,"NEZVVESVXBEHTR-YYHKZOSKSA-N"]
[30665,613.34486,"C28H43N11O5","Arg-Trp-Pro-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[30688,{"v":614.4699,"d":"614.46990"},"C42H62O3","3-heptaprenyl-4-hydroxybenzoate",null,5.5,null,"Metabolism of Cofactors and Vitamins","Metacyc","ubiquinone-7 biosynthesis (eukaryotic) __ ubiquinone-7 biosynthesis (prokaryotic)",{"$nulls":4},"CPD-9852",{"$nulls":3},"PEMFGDIFKKXFRG-PYHSYOTJSA-M"]
[30709,614.96547,"C17H20BrN3O13P2","p-(bromoacetamido)phenyl uridyl pyrophosphate",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-1326",{"$nulls":3},"RQKFRKXXIQLRRR-UHFFFAOYSA-L"]
[30730,616.31217,"C32H40N8O5","His-Lys-Phe-Trp",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[30734,616.34453,"C28H44N10O6","Arg-Lys-Trp-Gln",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[30756,616.50668,"C39H68O5","DG(18",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07332",{"$nulls":4},"OIUBNEPDIZNKBB-PLBZCNGRSA-N"]
[30783,618.25505,"C30H34N8O7","His-Tyr-Tyr-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[30801,618.52233,"C39H70O5","[GL (16:1/20:2)] 1-(9Z-hexadecenoyl)-2-(11Z,14Z-eicosadienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps_HMDB","Diradylglycerols",null,null,"LMGL02010061","HMDB07138",{"$nulls":4},"WPAJXHHVSWVZKN-YCGDJTGESA-N"]
[30828,619.32644,"C28H45N9O5S","Arg-Lys-Met-Trp",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[30849,620.44171,"C33H65O8P","[GP (15:0/15:0)] 1,2-dipentadecanoyl-sn-glycero-3-phosphate",null,5.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphates",null,null,"LMGP10010011",{"$nulls":5},"OVLNVEPIDBCLGL-UHFFFAOYSA-N"]
[30866,620.53798,"C39H72O5","DG(20",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07389",{"$nulls":4},"KHZWFBMNVAZGPA-JSTCSLLMSA-N"]
[30878,621.02744,"C15H22N5O16P3","ADP ribose 1'',2''-phosphate",{"$nulls":4},"Metacyc_HMDB",{"$nulls":4},"HMDB11671","CPD-9007",{"$nulls":3},"NPSPRYXPOGPCPM-PNUFQSOHSA-N"]
[30892,621.33469,"C26H43N11O7","Arg-Gln-Tyr-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[30923,622.25735,"C31H38N6O6S","Met-Thr-Trp-Trp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[30931,622.31871,"C26H42N10O8","Glu-Tyr-Arg-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[30948,622.55363,"C39H74O5","DG(20",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07360",{"$nulls":4},"OFVNPHOCWHIKHI-KDKAWYBRSA-N"]
[30976,624.31994,"C38H44N2O6","Dauricine",null,6,null,null,"KEGG",null,null,"C09419",{"$nulls":3},"524-17-4",4331,null,"AQASRZOCERRGBL-ROJLCIKYSA-N"]
[30993,625.30848,"C28H39N11O6","Arg-Trp-Gln-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[31018,627.15613,"C27H31O17","Delphinidin 3-O-sophoroside",{"$nulls":3},"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Anthocyanin biosynthesis","tbr00942+C16307","C16307",null,null,"CPD-7844",{"$nulls":3},"UYLDMCQVSGIZMI-ROOKUYIKSA-O"]
[31041,628.44916,"C42H60O4","R.g.-Keto III",null,5.5,null,"Biosynthesis of Secondary Metabolites","KEGG","Carotenoid biosynthesis","tbr00906+C16278","C16278",{"$nulls":6},"YYCQFETXOGJFMD-IDPZBRFSSA-N"]
[31063,630.10031,"C24H26N2O16S","Prebetanin",{"$nulls":4},"KEGG",null,null,"C08567",{"$nulls":3},"13798-16-8",null,null,"OZXPZOHWSFDUDY-RYGANQNKSA-N"]
[31067,630.23729,"C31H34N8O5S","Cys-Trp-Trp-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[31092,631.34822,"C34H45N7O5","Leu-Lys-Trp-Trp",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[31112,633.21161,"C23H39NO19","3'-Sialyllactose",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB00825",{"$nulls":3},5788,"OIZGSVFYNBZVIK-FHHHURIISA-N"]
[31137,634.40808,"C36H58O9","hederagenin-28-O-beta-glucoside",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD-9488",{"$nulls":3},"WJMMBVSOQPALFO-BHYGPSQDSA-N"]
[31158,{"v":635.4526,"d":"635.45260"},"C33H66NO8P","PE(14:0/14:0)",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350",null,"HMDB08821",{"$nulls":4},"NEZDNQCXEZDCBI-WJOKGBTCSA-N"]
[31177,636.23662,"C31H36N6O7S","Asp-Met-Trp-Trp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[31187,636.40713,"C29H52N10O6","Argiotoxin 636",{"$nulls":4},"KEGG",null,null,"C13927",{"$nulls":3},"108687-79-2",null,null,"FTNICLJXPYLDAH-GOTSBHOMSA-N"]
[31203,636.56928,"C40H76O5","DG(15:0/22:1(13Z)/0:0)",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07087",{"$nulls":4},"FTFFPLQCCJDTQB-WXMDSKLTSA-N"]
[31232,638.49103,"C41H66O5","DG(18",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07343",{"$nulls":4},"RRMWQDBJZKKUGJ-HZNABPJSSA-N"]
[31248,638.58493,"C40H78O5","DG(22:0/15:0/0:0)",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07590",{"$nulls":4},"PRKDPRHFWBLHCN-LHEWISCISA-N"]
[31277,640.50668,"C41H68O5","DG(18",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07284",{"$nulls":4},"MQZPKXGIDJXDBZ-HZCHVVOOSA-N"]
[31282,640.50668,"C41H68O5","DG(20",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07452",{"$nulls":4},"XJVAEKAZSPNGNT-CTDJQAONSA-N"]
[31313,642.52233,"C41H70O5","[GL (16:0/22:5)] 1-hexadecanoyl-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps_HMDB","Diradylglycerols",null,null,"LMGL02010150","HMDB07120",{"$nulls":4},"VLJIZFHHJAQUNJ-ACPSSCCYSA-N"]
[31327,642.52233,"C41H70O5","DG(20",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07424",{"$nulls":4},"YPKNZQFRRNHQIM-CNWVQWJYSA-N"]
[31352,644.35068,"C28H44N12O6","Arg-Trp-Gln-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[31372,644.53798,"C41H72O5","DG(20:3(8Z,11Z,14Z)/18:1(11Z)/0:0)",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07478",{"$nulls":4},"IXAIQJBVEMECBS-OUKHRYQUSA-N"]
[31378,645.24348,"C33H35N5O9","Asp-Trp-Tyr-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[31397,646.50198,"C36H70O9","[FA (2:0/2:0/2:0)] 1-(O-alpha-D-glucopyranosyl)-27-keto-(3R,29R)-triacontanediol",null,5,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty acyl glycosides",null,null,"LMFA13010029",{"$nulls":5},"FLTYZENFEZKFQJ-FKZAWVABSA-N"]
[31422,647.25274,"C21H42N7O14P","3'-Deoxydihydrostreptomycin 3''-phosphate",{"$nulls":4},"KEGG",null,null,"C04526",{"$nulls":4},1339,2512,"IVYIIYNMXYWZJH-SPEROGKNSA-N"]
[31443,648.49063,"C46H64O2","menaquinone-7",null,5.5,null,null,"Metacyc","superpathway of menaquinone-7 biosynthesis __ menaquinone-7 biosynthesis",{"$nulls":4},"CPD-9718",{"$nulls":3},"RAKQPZMEYJZGPI-LJWNYQGCSA-N"]
[31467,648.67843,"C44H88O2","octacosanyl hexadecanoate",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD-7781",{"$nulls":3},"DUUVLSQFLIAPFQ-UHFFFAOYSA-N"]
[31488,649.46825,"C34H68NO8P","[PC (16:0/10:0)] 1-hexadecanoyl-2-decanoyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010555",{"$nulls":5},"WHXGUMQFAMJVSQ-UHFFFAOYSA-N"]
[31512,650.32167,"C37H42N6O5","Ile-Phe-Trp-Trp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[31533,650.58493,"C41H78O5","DG(24:0/14:1(9Z)/0:0)",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07792",{"$nulls":4},"SIOOGZNYMDUCPK-BAFOCXNNSA-N"]
[31541,651.26796,"C35H41NO11","Rifamycin Z",null,5.5,null,"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG","Biosynthesis of ansamycins","tbr01051+C14723","C14723",{"$nulls":3},"79486-49-0",null,null,"OPAMTDKYMHWYPP-HSEBVMCKSA-N"]
[31562,652.31485,"C39H44N2O7","Hernandezine",null,6,null,null,"KEGG",null,null,"C09461",{"$nulls":3},"6681-13-6",null,null,"FUZMQNZACIFDBL-KYJUHHDHSA-N"]
[31579,653.32134,"C37H43N5O6","A 80987",null,6,null,null,"KEGG",null,null,"C15661",{"$nulls":3},"144141-97-9",null,null,"SSIBMWPFXYSVEK-CUPIEXAXSA-N"]
[31611,656.15637,"C32H32O13S","VM-26",null,5.5,null,"Xenobiotics Drugs etc","KEGG",null,null,"C11153",{"$nulls":3},"29767-20-2",null,null,"NRUKOCRGYNPUPR-ZVYBSHBNSA-N"]
[31624,658.26859,"C33H38N8O5S","His-Met-Trp-Trp",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[31636,659.35437,"C34H45N9O5","Arg-Leu-Trp-Trp",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[31669,661.46825,"C35H68NO8P","PE(14:0/16:1(9Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350",null,"HMDB08825",{"$nulls":4},"AZKOMSGSPCBHKK-AVKQKRQHSA-N"]
[31681,662.49103,"C43H66O5","[GL (20:4/20:5)] 1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps_HMDB","Diradylglycerols",null,null,"LMGL02010217","HMDB07520",{"$nulls":4},"SOTDSRZHXSBCPK-IOUHWUENSA-N"]
[31706,{"v":663.4839,"d":"663.48390"},"C35H70NO8P","[PE (14:0/16:0)] 1-tetradecanoyl-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine",null,6,null,"Lipids: Glycerophospholipids","KEGG_Lipidmaps_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350","LMGP02010302","HMDB08824",{"$nulls":4},"FXNACVVCWBVCGD-MGBGTMOVSA-N"]
[31715,{"v":663.4839,"d":"663.48390"},"C35H70NO8P","[PC (16:0/11:0)] 1-hexadecanoyl-2-undecanoyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010556",{"$nulls":5},"XWOJQSZLQCLBMF-UHFFFAOYSA-N"]
[31731,664.10602,"C18H31N6O15P3","desulfo-CoA",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-1889",{"$nulls":3},"ILWZMFJBPIYQKW-IBOSZNHHSA-N"]
[31754,664.50668,"C43H68O5","DG(20:5(5Z,8Z,11Z,14Z,17Z)/20:3(5Z,8Z,11Z)/0:0)",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07574",{"$nulls":4},"USZBFRXONNXJAK-SBOXATIISA-N"]
[31776,666.10879,"C21H28N6O15P2","d-NADH",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-1117",{"$nulls":3},"WZSSWTZBXTUWHE-UHFFFAOYSA-K"]
[31799,666.52233,"C43H70O5","[GL (18:1/22:6)] 1-(9Z-octadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps_HMDB","Diradylglycerols",null,null,"LMGL02010225","HMDB07237",{"$nulls":4},"ZILMKERHGSKQBG-PNCFOYGISA-N"]
[31821,666.61623,"C42H82O5","[GL (19:0/20:0)] 1-nonadecanoyl-2-eicosanoyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Diradylglycerols",null,null,"LMGL02010107",{"$nulls":5},"WOYQNYWDHIPWIB-FAIXQHPJSA-N"]
[31846,668.53798,"C43H72O5","[GL (20:2/20:4)] 1-(11Z,14Z-eicosadienoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps_HMDB","Diradylglycerols",null,null,"LMGL02010187","HMDB07431",{"$nulls":4},"XWQMGVSLXBIWRI-SXIWVUKCSA-N"]
[31864,668.53798,"C43H72O5","DG(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(11Z)/0:0)",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07739",{"$nulls":4},"OAUHLSFRFTZERV-OEMUPAMISA-N"]
[31871,669.33067,"C25H43N13O9","tuberactinomycin O",{"$nulls":4},"Metacyc",{"$nulls":5},"TUBERACTINOMYCIN-O",{"$nulls":3},"IJLXXTHFOUHWGE-ZSOIEALJSA-N"]
[31890,670.55363,"C43H74O5","DG(18",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07348",{"$nulls":4},"MLKOWSFMVFMITR-UQJNFHCUSA-N"]
[31916,672.47301,"C37H69O8P","1-16:0-2-18:2-phosphatidate",null,6,null,null,"Metacyc",{"$nulls":5},"CPD-8265",{"$nulls":3},"YQMUIZXKIKXZHD-BCTRXSSUSA-L"]
[31935,672.56928,"C43H76O5","DG(22:1(13Z)/18:3(6Z,9Z,12Z)/0:0)",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07626",{"$nulls":4},"KDNDIKPAWMWNEU-KKMJWZOUSA-N"]
[31945,673.30127,"C38H39N7O5","Pro-Trp-Trp-Trp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[31966,674.23818,"C25H42N2O19","6-Sialyl-N-acetyllactosamine",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB06584",{"$nulls":4},"RPSBVJXBTXEJJG-RAMSCCQBSA-N"]
[32000,675.31289,"C33H41N9O7","Glu-Trp-Trp-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide"]
[32015,675.52026,"C37H74NO7P","PE(P-16:0e/16:0)",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00565+C04756","C04756",null,"HMDB11158",{"$nulls":4},"FDULCEKAOVWBTQ-PXOIRPRXSA-N"]
[32026,676.60058,"C43H80O5","[GL (18:0/22:2)] 1-octadecanoyl-2-(13Z,16Z-docosadienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps_HMDB","Diradylglycerols",null,null,"LMGL02010182","HMDB07175",{"$nulls":4},"CPEWURNZWJEDDC-CMFLVMKTSA-N"]
[32060,677.49955,"C36H72NO8P","[PC (13:0/15:0)] 1-tridecanoyl-2-pentadecanoyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010459",{"$nulls":5},"QVLFVRXYYHSSTL-UUWRZZSWSA-N"]
[32071,677.49955,"C36H72NO8P","[PE (13:0/18:0)] 1-tridecanoyl-2-octadecanoyl-sn-glycero-3-phosphoethanolamine",null,6,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoethanolamines",null,null,"LMGP02010240",{"$nulls":5},"GHUNMROMRGQXEW-UHFFFAOYSA-N"]
[32085,678.61623,"C43H82O5","[GL (20:0/20:1)] 1-eicosanoyl-2-(11Z-eicosenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","KEGG_Lipidmaps_HMDB","Diradylglycerols",null,"C00165","LMGL02010128","HMDB07369",{"$nulls":3},4437,"VFUWCRMMTRWZAT-JLDYGAOKSA-N"]
[32110,680.20464,"C42H32O9","Copalliferol B",null,5.5,null,null,"KEGG",null,null,"C10252",{"$nulls":3},"104380-52-1",null,null,"WJBCPQVBWGTJNA-GUOLYAGMSA-N"]
[32136,{"v":682.5325,"d":"682.53250"},"C47H70O3","2-Octaprenyl-6-methoxy-1,4-benzoquinone",null,5.5,"Trypanocyc_TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Ubiquinone biosynthesis","tbr00130+C05813","C05813",null,null,"OCTAPRENYL-METHOXY-BENZOQUINONE",null,1234,null,"AFTBILPWMUSGIN-MYCGWMCTSA-N"]
[32155,684.56525,"C39H76N2O7","[FA amino,hydroxy,methyl,ethyl,hydroxy,methyl(15:0/6:0/14:0)] 2-((2S)-6-amino-2-(3-hydroxy-14-methylpentadecanamido)hexanoyloxy)ethyl 2-hydroxy-13-methyltetradecanoate",null,6.5,null,"Lipids: Fatty Acyls","Lipidmaps","Amino Fatty Acids",null,null,"LMFA00000006",{"$nulls":5},"RAKAWZJMWJKWRH-UHFFFAOYSA-N"]
[32175,686.56967,"C40H78O8","[FA (14:0/20:0)] 1-O-alpha-D-glucopyranosyl-(2-tetradecanoyloxy)-eicosane",null,5,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty acyl glycosides",null,null,"LMFA13010003",{"$nulls":5},"PMKXORXRGNPVFB-DCXRTHIBSA-N"]
[32180,687.31877,"C27H45N9O12","Ferrichrome minus Fe(III)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2205"]
[32201,688.50668,"C45H68O5","DG(20:4(8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07556",{"$nulls":4},"YCNDIMXDDFVUAL-ZZJJVMTHSA-N"]
[32225,689.49955,"C37H72NO8P","[PC (18:0/11:1)] 1-octadecanoyl-2-(10E-undecenoyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010735",{"$nulls":5},"CPPUJMJNWVHMDJ-PGUFJCEWSA-N"]
[32250,690.52233,"C45H70O5","DG(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z)/0:0)",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07722",{"$nulls":4},"CTFURDUJZWDHTR-BAOLMIDPSA-N"]
[32266,{"v":691.5152,"d":"691.51520"},"C37H74NO8P","PE(14:0/18:0)",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350",null,"HMDB08826",{"$nulls":4},"AUSLLMXXJBCZGL-PGUFJCEWSA-N"]
[32295,692.53798,"C45H72O5","DG(20",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07467",{"$nulls":4},"QBNTXSQJVJEPDL-LGTQXYLTSA-N"]
[32311,693.27986,"C38H39N5O8","Trp-Tyr-Tyr-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[32320,694.45736,"C39H67O8P","1-18:2-2-18:3-phosphatidate",null,6,null,null,"Metacyc",{"$nulls":5},"CPD-8273",{"$nulls":3},"AQTVREATJUABJU-DYXXURTGSA-L"]
[32337,694.64753,"C44H86O5","[GL (20:0/21:0)] 1-eicosanoyl-2-heneicosanoyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Diradylglycerols",null,null,"LMGL02010189",{"$nulls":5},"BJVBWJIYXIMPEF-WBCKFURZSA-N"]
[32369,696.56928,"C45H76O5","DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:0/0:0)",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07774",{"$nulls":4},"RKMAZJWSCLYQIG-RWKOWUEBSA-N"]
[32390,698.58493,"C45H78O5","[GL (20:5/22:0)] 1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-docosanoyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps_HMDB","Diradylglycerols",null,null,"LMGL02010244","HMDB07579",{"$nulls":4},"DKGGGFRIGQZDAN-FEXBNKBVSA-N"]
[32402,698.58493,"C45H78O5","DG(22:5(4Z,7Z,10Z,13Z,16Z)/20:0/0:0)",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07716",{"$nulls":4},"KTDOHXGXGMQCPN-ZPXNQLEDSA-N"]
[32419,699.52026,"C39H74NO7P","PE(P-18:1(11Z)/16:1(9Z))",null,6,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoethanolamines",{"$nulls":3},"HMDB11405",{"$nulls":4},"VOXTUTPXXDMGBT-KTHSIHKKSA-N"]
[32447,700.60058,"C45H80O5","DG(20",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07464",{"$nulls":4},"GIVPHQLIWSGNSA-CWDOMWFGSA-N"]
[32464,701.49957,"C38H72NO8P","PE(18:2(9Z,12Z)/15:0)",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350",null,"HMDB09087",{"$nulls":4},"PYJBSHSCZBTUBJ-QYTRANCOSA-N"]
[32492,702.61623,"C45H82O5","DG(18",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07296",{"$nulls":4},"REQYDFPPTDUCSK-TTZQTZEQSA-N"]
[32509,{"v":703.5152,"d":"703.51520"},"C38H74NO8P","PC(14:1(9Z)/16:0)",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB07902",{"$nulls":4},"ANKCYRKQDLQXGL-MRDDHZETSA-N"]
[32531,704.55323,"C50H72O2","demethylmenaquinol-8",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD-12115"]
[32534,704.63188,"C45H84O5","[GL (20:0/22:2)] 1-eicosanoyl-2-(13Z,16Z-docosadienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps_HMDB","Diradylglycerols",null,null,"LMGL02010231","HMDB07378",{"$nulls":4},"PYAZOTPSRUDMOJ-SLORSEGHSA-N"]
[32559,{"v":705.4452,"d":"705.44520"},"C39H63NO10","&beta;-chaconine",null,6,null,null,"Metacyc",{"$nulls":5},"CPD-9215"]
[32583,705.53085,"C38H76NO8P","[PE (13:0/20:0)] 1-tridecanoyl-2-eicosanoyl-sn-glycero-3-phosphoethanolamine",null,6,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoethanolamines",null,null,"LMGP02010238",{"$nulls":5},"JUAXUCUSMVLFGE-UHFFFAOYSA-N"]
[32604,706.66278,"C49H86O2","[ST (22:0)] cholest-5-en-3b-yl (13Z-docosenoate)",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Sterols",null,null,"LMST01020025",{"$nulls":5},"SQHUGNAFKZZXOT-QXAJUEOOSA-N"]
[32622,708.22068,"C40H36O12","Sanggenon D",null,5.5,null,null,"KEGG",null,null,"C09835",{"$nulls":3},"81422-93-7",null,null,"XETHJOZXBVWLLM-ZGXWVFFRSA-N"]
[32649,711.48389,"C39H70NO8P","PE(14:0/20:4(8Z,11Z,14Z,17Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350",null,"HMDB08839",{"$nulls":4},"MNVGUNLOWKLLFC-ITHHLQSFSA-N"]
[32667,712.22146,"C32H40O18","[Fv hydroxy(9:1)] 7,4'-Dihydroxyflavanone 7-glucoside-4'-apiosyl-(1->2)-glucoside",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140027",{"$nulls":5},"JUYBMOHJXUXKDN-OGRMCSAWSA-N"]
[32678,713.15653,"C30H33O20","Delphinidin 3-O-(6''-O-malonyl)-beta-glucoside-3'-O-beta-glucoside",{"$nulls":3},"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Anthocyanin biosynthesis","tbr00942+C16304","C16304",null,null,"CPD-7870",null,55336,null,"YHLZPXCREROAPG-YEQKKNNOSA-O"]
[32699,714.37276,"C38H54N2O11","Delavaine A",null,6,null,null,"KEGG",null,null,"C08674",{"$nulls":3},"109291-57-8",null,null,"JCUPDVBWNHFOAD-LVBPXUMQSA-N"]
[32713,715.17279,"C21H35N9O15P2","ADP-Ribosyl-L-arginine",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB01260",{"$nulls":3},6115,"IWVSYNGKNZFSSA-UHFFFAOYSA-N"]
[32744,716.50159,"C46H68O6","1'-Hydroxy-gamma-carotene glucoside",null,5.5,null,"Biosynthesis of Secondary Metabolites","KEGG","Carotenoid biosynthesis","tbr00906+C15861","C15861",{"$nulls":6},"WWXDXMCAUBHMOT-JBFWJIDASA-N"]
[32758,{"v":717.4452,"d":"717.44520"},"C40H63NO10","Spinosyn J",null,6,null,null,"KEGG",null,null,"C15707",{"$nulls":6},"IHGXGNJRCONUAC-WNTSOVQUSA-N"]
[32773,717.53085,"C39H76NO8P","[PC (16:0/15:1)] 1-hexadecanoyl-2-(14-pentadecenoyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010002",{"$nulls":5},"BDFWSIAKCXIBBG-DIPNUNPCSA-N"]
[32803,719.54651,"C39H78NO8P","[PE (18:0/16:0)] 1-octadecanoyl-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine",null,6,null,"Lipids: Glycerophospholipids","KEGG_Lipidmaps_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350","LMGP02010024","HMDB08989",{"$nulls":4},"JRTZGTYHEHCHTM-DIPNUNPCSA-N"]
[32818,719.54651,"C39H78NO8P","[PE (13:0/21:0)] 1-tridecanoyl-2-heneicosanoyl-sn-glycero-3-phosphoethanolamine",null,6,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoethanolamines",null,null,"LMGP02010237",{"$nulls":5},"JMQZNLUPZHXVEL-UHFFFAOYSA-N"]
[32843,721.38847,"C34H59NO15","[SP] Fumonisin B1",null,7,null,"Lipids: Sphingolipids","Lipidmaps","Sphingoid bases",null,null,"LMSP01080022",null,null,"116355-83-0",38221,null,"UVBUBMSSQKOIBE-DSLOAKGESA-N"]
[32849,721.50464,"C41H72NO7P","PE(P-18:1(11Z)/18:4(6Z,9Z,12Z,15Z))",null,6,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoethanolamines",{"$nulls":3},"HMDB11412",{"$nulls":4},"LHPRKWVAIRUBBR-KQNMAQKCSA-N"]
[32868,722.58493,"C47H78O5","DG(22:5(4Z,7Z,10Z,13Z,16Z)/22:2(13Z,16Z)/0:0)",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07726",{"$nulls":4},"XZCDBXKQMQJHRU-CBVIBOQOSA-N"]
[32894,723.52026,"C41H74NO7P","PE(P-18:1(9Z)/18:3(9Z,12Z,15Z))",null,6,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoethanolamines",{"$nulls":3},"HMDB11444",{"$nulls":4},"STHRAJSHLSPGOC-WCQFIOJXSA-N"]
[32913,724.60058,"C47H80O5","DG(22:1(13Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07641",{"$nulls":4},"LMUCYIGFYICQKQ-KCIWFPONSA-N"]
[32933,725.49955,"C40H72NO8P","[PC (16:2/16:2)] 1,2-di-(2E,4E-hexadecadienoyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010698",{"$nulls":5},"YRTRFDSSIXVXGN-YQWDDNRXSA-N"]
[32958,726.35163,"C42H50N2O9","Adiantifoline",null,6.5,null,null,"KEGG",null,null,"C09323",{"$nulls":3},"20823-96-5",null,null,"UEKRHVIBSZVFQN-KYJUHHDHSA-N"]
[32963,726.61623,"C47H82O5","[GL (22:3/22:2)] 1-(10Z,13Z,16Z-docosatrienoyl)-2-(13Z,16Z-docosadienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Diradylglycerols",null,null,"LMGL02010287",{"$nulls":5},"FKKRRKZGHIWNKJ-LLZTUVDJSA-N"]
[32985,{"v":727.5152,"d":"727.51520"},"C40H74NO8P","PE(15:0/20:3(5Z,8Z,11Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350",null,"HMDB08902",{"$nulls":4},"BJCCSJNXSAXALV-ATCWMZAXSA-N"]
[33008,728.41357,"C41H60O11","Avermectin A1b monosaccharide",null,5.5,null,"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG","Biosynthesis of 12-, 14- and 16-membered macrolides","tbr00522+C11966","C11966",{"$nulls":6},"MNFOHFDPWDCPHJ-UIQVAGRUSA-N"]
[33024,728.63188,"C47H84O5","DG(24:0/20:4(8Z,11Z,14Z,17Z)/0:0)",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07809",{"$nulls":4},"UUHCGXGRPXDVOO-RJCPTPRBSA-N"]
[33053,729.56724,"C41H80NO7P","PE(18:0/P-18:1(9Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350",null,"HMDB09018",{"$nulls":4},"ZTGVBXDPMCYOEV-KHFVPPDWSA-N"]
[33069,730.48085,"C46H66O7","myxol-2' fucoside",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD-11450"]
[33082,730.64753,"C47H86O5","DG(24:0/20:3(8Z,11Z,14Z)/0:0)",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07807",{"$nulls":4},"VOJMKRSTEQMACO-SNGWNOJZSA-N"]
[33103,731.54651,"C40H78NO8P","[PC (14:0/18:1)] 1-tetradecanoyl-2-(9E-octadecenoyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010491",{"$nulls":5},"NXASLICYTANYBI-FMQUCBEESA-N"]
[33134,733.46124,"C37H67NO13","Erythromycin",null,6,null,"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG_Lipidmaps","Biosynthesis of 12-, 14- and 16-membered macrolides__Type I polyketide structures","tbr00522+C01912","C01912","LMPK04000006",null,null,"114-07-8",4841,2573,"ULGZDMOVFRHVEP-RWJQBGPGSA-N"]
[33148,733.56216,"C40H80NO8P","[PC (14:0/18:0)] 1-tetradecanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_Lipidmaps_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157","LMGP01010489","HMDB07871",{"$nulls":4},"TYAQXZHDAGZOEO-KXQOOQHDSA-N"]
[33160,733.56216,"C40H80NO8P","[PC (20:0/12:0)] 1-eicosanoyl-2-dodecanoyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010998",{"$nulls":5},"OEKBHTCWCOFVKC-UHFFFAOYSA-N"]
[33197,{"v":735.4839,"d":"735.48390"},"C41H70NO8P","PE(20:5(5Z,8Z,11Z,14Z,17Z)/16:1(9Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350",null,"HMDB09452",{"$nulls":4},"VYPWZQWJGOEURR-ZTPIRQMOSA-N"]
[33205,{"v":735.6013,"d":"735.60130"},"C44H81NO7","[GL trimethyl(16:0/18:2)] 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-O-(N,N,N-trimethyl)-homoserine",null,5,null,"Lipids: Glycerolipids","Lipidmaps",{"$nulls":3},"LMGL00000126",{"$nulls":5},"JSJQJWOVNQSKAA-CNLDDXTKSA-N"]
[33222,737.32004,"C28H51N9O10S2","Homotrypanothione",null,null,"TBR","Amino Acid Metabolism","KEGG","Glutathione metabolism","tbr00480+C16567","C16567",{"$nulls":6},"XMVRDWGUVWNOBX-MUGJNUQGSA-N"]
[33247,739.31183,"C42H41N7O6","Trp-Trp-Trp-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide"]
[33270,{"v":739.5152,"d":"739.51520"},"C41H74NO8P","[PE (18:2/18:2)] 1,2-di-(9Z,11Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine",null,6,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoethanolamines",null,null,"LMGP02010030",{"$nulls":5},"CMCPQFKZYMRAKT-WLYXFYDPSA-N"]
[33292,741.53085,"C41H76NO8P","PC(15:0/18:3(6Z,9Z,12Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB07941",{"$nulls":4},"VZPPRGZNTVUBLP-UKNPSHDRSA-N"]
[33296,741.53085,"C41H76NO8P","PE(14:1(9Z)/22:2(13Z,16Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350",null,"HMDB08876",{"$nulls":4},"XQEKQVXPNUSEMG-UUYHJMQVSA-N"]
[33317,741.56724,"C42H80NO7P","PC(P-18:1(11Z)/16:1(9Z))",null,7.5,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphocholines",{"$nulls":3},"HMDB11273",{"$nulls":4},"MKSPXEKLAWXUQB-YZISGTAMSA-N"]
[33335,742.47849,"C40H71O10P","PG(18:3(6Z,9Z,12Z)/16:1(9Z))",null,5.5,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoglycerols",{"$nulls":3},"HMDB10661",{"$nulls":4},"MCXSKQWYNRNLGF-GQPHTWMHSA-N"]
[33362,743.54651,"C41H78NO8P","PE(22:2(13Z,16Z)/14:0)",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350",null,"HMDB09547",{"$nulls":4},"XJLGATDALCZXFX-LSWZYRHBSA-N"]
[33387,744.49414,"C40H73O10P","1-18:2-2-trans-16:1-phosphatidylglycerol",null,5.5,null,"Lipids: Glycerophospholipids","Metacyc","phospholipid desaturation",{"$nulls":4},"CPD-2185",{"$nulls":3},"QKKVMRCIRQQMDU-VJFRASENSA-M"]
[33406,745.56216,"C41H80NO8P","PC(18:1(9Z)/15:0)",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08099",{"$nulls":4},"CLISCKGHRKPSQH-KUNNKMQBSA-N"]
[33432,745.59854,"C42H84NO7P","PC(o-18:1(11Z)/16:0)",null,5.5,null,"Lipids: Glycerophospholipids","HMDB",{"$nulls":4},"HMDB13424"]
[33445,746.50979,"C40H75O10P","PG(16:1(9Z)/18:1(9Z))",null,5.5,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoglycerols",{"$nulls":3},"HMDB10589",{"$nulls":4},"VCYYBLIRAQBPTM-GDNUZSQHSA-N"]
[33457,747.52029,"C43H74NO7P","PE(P-18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))",null,6,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoethanolamines",{"$nulls":3},"HMDB11453",{"$nulls":4},"VGXSEFHXUNWPHA-NUKAGXKOSA-N"]
[33490,748.28032,"C34H44N4O15","methanofuran a",{"$nulls":4},"Metacyc",{"$nulls":5},"METHANOFURAN",{"$nulls":3},"CKRUWFDORAQSRC-DUELKTSXSA-J"]
[33506,748.52544,"C40H77O10P","PG(18:1(11Z)/16:0)",null,5.5,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoglycerols",{"$nulls":3},"HMDB10615",{"$nulls":4},"PYSDYMWMDIXQNB-GPJPVTGXSA-N"]
[33527,749.53595,"C43H76NO7P","PE(P-18:1(11Z)/20:4(8Z,11Z,14Z,17Z))",null,6,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoethanolamines",{"$nulls":3},"HMDB11419",{"$nulls":4},"QPIQFEOQVODTGV-CYPZFAGSSA-N"]
[33536,{"v":750.5282,"d":"750.52820"},"C43H74O10","1-18:1-2-16:3-monogalactosyldiacylglycerol",null,5.5,null,null,"Metacyc","glycolipid desaturation",{"$nulls":4},"CPD-8079",{"$nulls":3},"ULEDCQDCQAHGFD-CSWOMGMFSA-N"]
[33552,{"v":751.5152,"d":"751.51520"},"C42H74NO8P","PC(18:4(6Z,9Z,12Z,15Z)/16:1(9Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08233",{"$nulls":4},"HABFSWQTJVYUQT-GJPRVVQUSA-N"]
[33581,{"v":752.6319,"d":"752.63190"},"C49H84O5","DG(22:5(4Z,7Z,10Z,13Z,16Z)/24:1(15Z)/0:0)",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07732",{"$nulls":4},"FMDLZWZDFBHHDO-XZLMQPKDSA-N"]
[33601,753.53085,"C42H76NO8P","PC(18:4(6Z,9Z,12Z,15Z)/16:0)",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08232",{"$nulls":4},"YWDDIWXKFJEMKF-JTZVLWBESA-N"]
[33626,754.13669,"C27H39BrN4O14S","mycothiol-monobromobimane conjugate",{"$nulls":4},"Metacyc","mycothiol-mediated detoxification",{"$nulls":4},"CPD1G-130",{"$nulls":3},"ZTGHXPDIJGUTQR-SNZZATPGSA-N"]
[33646,755.47376,"C40H70NO10P","PS(20:3(8Z,11Z,14Z)/14:1(9Z))",null,6,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoserines",{"$nulls":3},"HMDB12419"]
[33667,755.58289,"C43H82NO7P","PE(20:2(11Z,14Z)/P-18:0)",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350",null,"HMDB09313",{"$nulls":4},"SSVPEUWHHFKSEB-IRSYNFPBSA-N"]
[33672,755.58289,"C43H82NO7P","PE(P-18:1(9Z)/20:1(11Z))",null,6,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoethanolamines",{"$nulls":3},"HMDB11447",{"$nulls":4},"CJTMZOOUZQGAPV-WLKREVAWSA-N"]
[33696,757.46826,"C43H68NO8P","PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350",null,"HMDB09459",{"$nulls":4},"YRGNAAUEWPZWPK-LFIDQIJHSA-N"]
[33717,757.56216,"C42H80NO8P","[PC (16:0/18:2)] 1-hexadecanoyl-2-(10E,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010585",{"$nulls":5},"YIESKSYNEFFZIQ-CUXJVTSPSA-N"]
[33741,757.59851,"C43H84NO7P","PE(22:1(13Z)/P-16:0)",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350",null,"HMDB09543",{"$nulls":4},"MVASPAIFCLTHSN-HBHQMZOPSA-N"]
[33756,758.51216,"C48H70O7","(3R,2'S)-Myxol 2'-(2,4-di-O-methyl-alpha-L-fucoside)",null,5.5,null,"Biosynthesis of Secondary Metabolites","KEGG","Carotenoid biosynthesis","tbr00906+C15937","C15937",{"$nulls":6},"YNIWMLHSONPLJN-DKXBYFALSA-N"]
[33766,759.48389,"C43H70NO8P","PE(20:4(8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350",null,"HMDB09426",{"$nulls":4},"RYYYESISLNMOCC-ADYFFADGSA-N"]
[33791,759.57781,"C42H82NO8P","[PC (18:1/16:0)] 2-(9Z-octadecenoyl)-3-hexadecanoyl-sn-glycero-1-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010583",{"$nulls":5},"WTJKGGKOPKCXLL-PFDVCBLKSA-N"]
[33808,760.69446,"C49H92O5","DG(22:1(13Z)/24:1(15Z)/0:0)",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07645",{"$nulls":4},"CPEIMFWUHLXVLC-VPXYJLLVSA-N"]
[33836,761.52068,"C40H76NO10P","[PS (16:0/18:1)] 2-hexadecanoyl-3-(9Z-octadecenoyl)-sn-glycero-1-phosphoserine",null,6,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoserines",null,null,"LMGP03010017",{"$nulls":5},"ILJAXXNZNFOOQA-JZNYRRKGSA-N"]
[33847,761.59346,"C42H84NO8P","[PC (10:0/24:0)] 1-decanoyl-2-tetracosanoyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010400",{"$nulls":5},"KMJHXPMCMOXODU-RRHRGVEJSA-N"]
[33881,{"v":763.5152,"d":"763.51520"},"C43H74NO8P","[PE (16:0/22:6)] 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine",null,6,null,"Lipids: Glycerophospholipids","KEGG_Lipidmaps_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350","LMGP02010095","HMDB08946",{"$nulls":4},"MPWUZHVZZKSTPV-MADBQMNMSA-N"]
[33892,{"v":763.5152,"d":"763.51520"},"C43H74NO8P","PE(18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350",null,"HMDB09198",{"$nulls":4},"LUYFBLCIIVMULN-CRWZBHAMSA-N"]
[33910,763.55158,"C44H78NO7P","PC(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z))",null,7.5,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphocholines",{"$nulls":3},"HMDB11222",{"$nulls":4},"OEZJTMNFEIOILN-ACTKFRKUSA-N"]
[33937,765.53088,"C43H76NO8P","PE(20:1(11Z)/18:4(6Z,9Z,12Z,15Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350",null,"HMDB09261",{"$nulls":4},"VWMUCYIDXCZVHN-WQQUXVBGSA-N"]
[33955,765.56724,"C44H80NO7P","PC(18:3(9Z,12Z,15Z)/P-18:1(9Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08228",{"$nulls":4},"VKZKYJFORUZUEF-IEHHMJAHSA-N"]
[33976,767.11522,"C21H36N7O16P3S","CoA",null,null,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Citrate cycle (TCA cycle)__Fatty acid metabolism__Pantothenate and CoA biosynthesis","tbr00020+C00010","C00010",null,"HMDB01423","CO-A","85-61-0",3771,242,"RGJOEKWQDUBAIZ-DRCCLKDXSA-N"]
[33983,767.54651,"C43H78NO8P","[PE (18:1/20:3)] 1-(9Z-octadecenoyl)-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phosphoethanolamine",null,6,null,"Lipids: Glycerophospholipids","KEGG_Lipidmaps_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350","LMGP02010115","HMDB09067",{"$nulls":4},"MQXKQCUGNLVKIN-CWEZSGEASA-N"]
[34005,767.54651,"C43H78NO8P","[PC (18:2/17:2)] 1-(9Z,12E-octadecadienoyl)-2-(9Z,11E-heptadecadienoyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010931",{"$nulls":5},"XUJBWPUCSCILEN-SXIIZDQKSA-N"]
[34028,{"v":768.466,"d":"768.46600"},"C41H68O13","Pittoside A",null,5.5,null,null,"KEGG",null,null,"C08969",{"$nulls":3},"75303-44-5",null,null,"XDUHPWUVLBIBFS-GLVVCSOHSA-N"]
[34050,769.56216,"C43H80NO8P","PE(20:0/18:3(9Z,12Z,15Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350",null,"HMDB09227",{"$nulls":4},"ORRMWFBUBWOGBF-QBXFUDBTSA-N"]
[34073,770.50979,"C42H75O10P","[PG (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)",null,5.5,null,"Lipids: Glycerophospholipids","Lipidmaps_HMDB","Glycerophosphoglycerols",null,null,"LMGP04010036","HMDB10580",{"$nulls":4},"FBAPNCMXWMGHJY-NYWCEQGFSA-N"]
[34095,771.57781,"C43H82NO8P","PC(20:2(11Z,14Z)/15:0)",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08330",{"$nulls":4},"LNGBVAOHJZCRIL-GPDPEMMZSA-N"]
[34100,771.57781,"C43H82NO8P","PE(18:2(9Z,12Z)/20:0)",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350",null,"HMDB09097",{"$nulls":4},"DPTUTWFSXXDMEO-CNBLIUODSA-N"]
[34119,771.61419,"C44H86NO7P","PC(20:1(11Z)/P-16:0)",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08324",{"$nulls":4},"ADZUZWOTJKDMEP-DJRFHFPXSA-N"]
[34145,{"v":772.5645,"d":"772.56450"},"C46H79NO6P","[PC (6:0/8:0)] 1-(6-[5]-ladderane-hexanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01040088",{"$nulls":5},"GPVBVKBPQZBYIE-IIWDPXFOSA-N"]
[34158,773.49955,"C44H72NO8P","[PC (18:4/18:4)] 1-(9Z,11Z,13Z,15Z-octadecatetraenoyl)-2-(9Z,11Z,13Z,15Z-octadecatetraenoyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010965",{"$nulls":5},"DDKZSATYMHCURC-BKNKFZIGSA-N"]
[34190,773.62984,"C44H88NO7P","PC(o-16:1(9Z)/20:0)",null,5.5,null,"Lipids: Glycerophospholipids","HMDB",{"$nulls":4},"HMDB13414"]
[34203,774.54109,"C42H79O10P","PG(18:0/18:2(9Z,12Z))",null,5.5,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoglycerols",{"$nulls":3},"HMDB10605",{"$nulls":4},"JPRWHUSRRGNLOV-KKUBIFFLSA-N"]
[34215,{"v":775.5152,"d":"775.51520"},"C44H74NO8P","PC(18:3(9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08207",{"$nulls":4},"YJNNDVPQXNNREQ-XAGXQCMXSA-N"]
[34240,775.60911,"C43H86NO8P","[PC (13:0/22:0)] 1-tridecanoyl-2-docosanoyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010467",{"$nulls":5},"QASAKYKIYWSVDC-UHFFFAOYSA-N"]
[34268,776.27524,"C35H44N4O16","formyl-methanofuran a",{"$nulls":4},"Metacyc",{"$nulls":5},"FORMYL-METHANOFURAN",{"$nulls":3},"RGBIJPWAWLXPOC-DUGNHKKISA-I"]
[34285,777.53085,"C44H76NO8P","PC(14:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB07923",{"$nulls":4},"KFMGBOJDAOKOJL-OBYOARCJSA-N"]
[34294,777.53085,"C44H76NO8P","PC(22:5(7Z,10Z,13Z,16Z,19Z)/14:1(9Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08690",{"$nulls":4},"XYZGDARMQJBJAP-WKOATJLPSA-N"]
[34330,779.54651,"C44H78NO8P","PC(14:0/22:5(4Z,7Z,10Z,13Z,16Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB07890",{"$nulls":4},"MGUTYWPZCZBAGE-JZDIRDTQSA-N"]
[34339,779.54651,"C44H78NO8P","PC(18:4(6Z,9Z,12Z,15Z)/18:1(9Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08236",{"$nulls":4},"SQOJMBITSSDGAU-MAFUUHOFSA-N"]
[34359,780.47064,"C39H74O11P2","[GP (18:0/18:0)] 1,2-di-(9Z-octadecenoyl)-sn-glycero-3-pyrophosphate",null,5.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glyceropyrophosphates",null,null,"LMGP11010002",{"$nulls":5},"SKWFYHADBYFCMH-DSSVUWSHSA-N"]
[34380,781.56216,"C44H80NO8P","PC(16:0/20:4(8Z,11Z,14Z,17Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB07983",{"$nulls":4},"JAVWFBAAZSHHAD-HCYAGMRRSA-N"]
[34404,781.56216,"C44H80NO8P","[PC (18:2/18:2)] 1-(6Z,9Z-octadecadienoyl)-2-(6Z,9Z-octadecadienoyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010928",{"$nulls":5},"YOGHMRPFWPTTQK-RDHIOOFPSA-N"]
[34429,783.50503,"C42H74NO10P","PS(18:3(9Z,12Z,15Z)/18:1(9Z))",null,6,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoserines",{"$nulls":3},"HMDB12412"]
[34449,783.57781,"C44H82NO8P","[PC (16:0/20:3)] 1-hexadecanoyl-2-(5E,8E,11E-eicosatrienoyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010621",{"$nulls":5},"XMZFUVYOYPLVOA-JCBVJKQASA-N"]
[34454,{"v":783.6142,"d":"783.61420"},"C45H86NO7P","PE(22:1(13Z)/P-18:1(9Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350",null,"HMDB09546",{"$nulls":4},"JDOTXCGTSDISQH-XZSHZUORSA-N"]
[34475,785.45616,"C40H67NO14","Leucomycin A1",null,6,null,null,"KEGG",null,null,"C14056",{"$nulls":3},"16846-34-7",null,null,"IEMDOFXTVAPVLX-YWQHLDGFSA-N"]
[34499,785.59346,"C44H84NO8P","[PC (18:2/18:0)] 1-(9Z,12Z-octadecadienoyl)-2-octadecanoyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_Lipidmaps_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157","LMGP01010935","HMDB08135",{"$nulls":4},"DZPKSVTWWIZUMS-FPUNCOTOSA-N"]
[34524,785.59346,"C44H84NO8P","[PC (18:1/18:1)] 1,2-di-(14Z-octadecenoyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010853",{"$nulls":5},"JTTIOBYCKZYCLW-YHXTXCGESA-N"]
[34540,785.59346,"C44H84NO8P","[PC (18:1/18:1)] 1-(6Z-octadecenoyl)-2-(6Z-octadecenoyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010869",{"$nulls":5},"KLJBLQFSKZACGJ-UKDOXLPISA-N"]
[34549,785.59346,"C44H84NO8P","[PC (18:1/18:1)] 1,2-di-(4Z-octadecenoyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010966",{"$nulls":5},"CTNCUXPCGXYRIB-PURLRROLSA-N"]
[34579,{"v":787.5152,"d":"787.51520"},"C45H74NO8P","PE(18:4(6Z,9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350",null,"HMDB09207",{"$nulls":4},"HMUNESAIQZELST-AQPMPDAQSA-N"]
[34594,{"v":787.5152,"d":"787.51520"},"C45H74NO8P","[PE (20:4/20:4)] 1,2-di-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine",null,6,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoethanolamines",null,null,"LMGP02010040",{"$nulls":5},"JTERLNYVBOZRHI-XCHUKFSYSA-N"]
[34624,787.60911,"C44H86NO8P","[PC (18:0/18:1)] 1-octadecanoyl-2-(7Z-octadecenoyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010758",{"$nulls":5},"XCUILKQVAFWKTJ-FBJPSVBBSA-N"]
[34639,788.26297,"C31H45N6O16P","5,10-Methylenetetrahydromethanopterin",null,null,"TBR","Energy Metabolism","KEGG_Metacyc","Methane metabolism__Folate biosynthesis","tbr00680+C04377","C04377",null,null,"METHYLENETETRAHYDROMETHANOPTERIN",null,1990,null,"GBMIGEWJAPFSQI-CAFBYHECSA-N"]
[34664,789.53088,"C45H76NO8P","PE(20:5(5Z,8Z,11Z,14Z,17Z)/20:2(11Z,14Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350",null,"HMDB09462",{"$nulls":4},"PJIPMLNJEVXIQT-GAHWLXSHSA-N"]
[34670,789.53088,"C45H76NO8P","PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(9Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350",null,"HMDB09686",{"$nulls":4},"FXGOEHDEIHUMCP-XNGCGXPYSA-N"]
[34689,789.62476,"C44H88NO8P","[PC (12:0/24:0)] 1-dodecanoyl-2-tetracosanoyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010449",{"$nulls":5},"IIKFGPGQHMMADZ-HUESYALOSA-N"]
[34715,790.50663,"C45H76O7P2","mono-trans, poly-cis-nonaprenyl diphosphate",null,6,null,null,"Metacyc",{"$nulls":5},"CPD-11983"]
[34734,791.54651,"C45H78NO8P","PE(18:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350",null,"HMDB09076",{"$nulls":4},"RXUUAZTYMDTFAY-LMJZRCAFSA-N"]
[34760,791.58289,"C46H82NO7P","PC(20:4(8Z,11Z,14Z,17Z)/P-18:1(9Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08491",{"$nulls":4},"ATTCDOPAYPGSLE-LQULQHAGSA-N"]
[34763,791.58289,"C46H82NO7P","PC(22:5(7Z,10Z,13Z,16Z,19Z)/P-16:0)",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08718",{"$nulls":4},"NJQMYYBEWKAWBA-QROROJFCSA-N"]
[34784,793.42486,"C41H63NO14","Protoveratrine A",null,6,null,null,"KEGG",null,null,"C10815",{"$nulls":3},"143-57-7",null,null,"HYTGGNIMZXFORS-MGYKWWNKSA-N"]
[34806,793.56213,"C45H80NO8P","PE(20:4(8Z,11Z,14Z,17Z)/20:1(11Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350",null,"HMDB09428",{"$nulls":4},"IZEJYRQAFUAOSD-APQWLYTDSA-N"]
[34833,793.59854,"C46H84NO7P","PC(o-18:1(9Z)/20:4(8Z,11Z,14Z,17Z))",null,5.5,null,"Lipids: Glycerophospholipids","HMDB",{"$nulls":4},"HMDB13432"]
[34851,795.57781,"C45H82NO8P","PE(18:2(9Z,12Z)/22:2(13Z,16Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350",null,"HMDB09107",{"$nulls":4},"ODKCSLGCTVUPMX-JNUKZNIKSA-N"]
[34878,795.61419,"C46H86NO7P","[PC (18:0/20:4)] 1-octadecyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01020103",{"$nulls":5},"GBNPCIWXLWZJGA-MEYQAEQNSA-N"]
[34896,797.59346,"C45H84NO8P","PE(18:2(9Z,12Z)/22:1(13Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350",null,"HMDB09106",{"$nulls":4},"DCVKXTKFVGTHLA-KRWKSUKDSA-N"]
[34903,797.59346,"C45H84NO8P","PE(20:2(11Z,14Z)/20:1(11Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350",null,"HMDB09296",{"$nulls":4},"ASGFBLZNKOAEKB-JLPGKHPDSA-N"]
[34928,798.54109,"C44H79O10P","PG(16:0/22:4(7Z,10Z,13Z,16Z))",null,5.5,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoglycerols",{"$nulls":3},"HMDB10581",{"$nulls":4},"OJGRJXYPAAIUAW-YGUNRICGSA-N"]
[34942,799.60911,"C45H86NO8P","PC(15:0/22:2(13Z,16Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB07954",{"$nulls":4},"PJWLBXAALWGJFW-NXTJWINRSA-N"]
[34973,800.55676,"C44H81O10P","PG(18:0/20:3(8Z,11Z,14Z))",null,5.5,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoglycerols",{"$nulls":3},"HMDB10609",{"$nulls":4},"YDMMRUHKIIMRLH-MNQIWUGTSA-N"]
[34981,801.53088,"C46H76NO8P","PC(18:3(6Z,9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08182",{"$nulls":4},"UBBIRFHXFUMSPL-YQOXYQOZSA-N"]
[34998,801.62476,"C45H88NO8P","PC(15:0/22:1(13Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB07952",{"$nulls":4},"PLTKEAGCIHGGIK-MHBLLLATSA-N"]
[35026,802.70504,"C51H94O6","[GL (16:0/16:0/16:0)] 1-hexadecanoyl-2,3-di-(9Z-hexadecenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","KEGG_Lipidmaps_HMDB","Triradylglycerols","tbr00561+C00422","C00422","LMGL03010018","HMDB05376",{"$nulls":3},4717,"RUOVJPPUXXFZPC-YZEIBMOJSA-N"]
[35043,803.54651,"C46H78NO8P","PC(20:4(8Z,11Z,14Z,17Z)/18:3(6Z,9Z,12Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08468",{"$nulls":4},"BNNUJTATKJXKJP-XCDHYEIISA-N"]
[35068,803.64041,"C45H90NO8P","[PC (24:0/13:0)] 1-tetracosanoyl-2-tridecanoyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01011145",{"$nulls":5},"SIVRJDWNHIUWMN-UHFFFAOYSA-N"]
[35091,805.48938,"C44H72NO10P","PS(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",null,6,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoserines",{"$nulls":3},"HMDB12373"]
[35113,805.56216,"C46H80NO8P","PC(20:2(11Z,14Z)/18:4(6Z,9Z,12Z,15Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08339",{"$nulls":4},"DMULDNPMYQMFAE-YCAHXJLUSA-N"]
[35117,805.56216,"C46H80NO8P","PC(20:4(8Z,11Z,14Z,17Z)/18:2(9Z,12Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08467",{"$nulls":4},"CEJUIQBITPKHHY-OWEZASBCSA-N"]
[35138,807.50503,"C44H74NO10P","PS(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))",null,6,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoserines",{"$nulls":3},"HMDB12405"]
[35162,807.57781,"C46H82NO8P","PC(20:4(5Z,8Z,11Z,14Z)/18:1(11Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08432",{"$nulls":4},"YLWBKBDNHWQEFU-YJXJLLHLSA-N"]
[35187,809.59346,"C46H84NO8P","[PC (18:1/20:3)] 1-(9Z-octadecenoyl)-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_Lipidmaps_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157","LMGP01010904","HMDB08112",{"$nulls":4},"APIPSPZJMLSCBO-NRTPYZNRSA-N"]
[35208,809.59346,"C46H84NO8P","PC(22:4(7Z,10Z,13Z,16Z)/16:0)",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08626",{"$nulls":4},"LKZIWAABXRQNGG-JAYRDFRFSA-N"]
[35227,{"v":811.5152,"d":"811.51520"},"C47H74NO8P","PE(22:5(4Z,7Z,10Z,13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350",null,"HMDB09632",{"$nulls":4},"GGGLOVGVHWXCCU-AXQRBITKSA-N"]
[35237,811.53633,"C44H78NO10P","PS(20:4(5Z,8Z,11Z,14Z)/18:0)",null,6,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoserines",{"$nulls":3},"HMDB12433"]
[35253,811.60911,"C46H86NO8P","PC(22:2(13Z,16Z)/16:1(9Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08594",{"$nulls":4},"GEAKOUDHDIZJPQ-UTIGHQPQSA-N"]
[35282,813.53088,"C47H76NO8P","PE(20:5(5Z,8Z,11Z,14Z,17Z)/22:4(7Z,10Z,13Z,16Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350",null,"HMDB09471",{"$nulls":4},"RHMBSGJXCWTXLZ-RFJIFSDASA-N"]
[35298,813.62476,"C46H88NO8P","PC(14:1(9Z)/24:1(15Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB07927",{"$nulls":4},"ODKRDLFMXDISEG-BERHWORVSA-N"]
[35327,814.14401,"C33H34O24","luteolin 7-O-[&beta;-D-glucuronosyl-(1,2)-&beta;-D-glucuronide]-4'-O-&beta;-D-glucuronide",{"$nulls":4},"Metacyc",{"$nulls":5},"LUTEOLIN-7-O-BETA-D-GLUCURONOSYL-1-2"]
[35337,814.70504,"C52H94O6","[GL (16:0/16:0/17:2)] 1-hexadecanoyl-2-(9Z-hexadecenoyl)-3-(9Z,12Z-heptadecadienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010030",{"$nulls":5},"KYZXIAGMIJHMLS-LMAVAYLVSA-N"]
[35352,815.56763,"C44H82NO10P","1-20:0-2-18:2-phosphatidylserine",null,6.5,null,null,"Metacyc",{"$nulls":5},"CPD-8397",{"$nulls":3},"MBVNMGSYVTUTBM-ZARCXLEVSA-M"]
[35377,815.64041,"C46H90NO8P","[PC (20:0/18:1)] 1-eicosanoyl-2-(12E-octadecenoyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01011006",{"$nulls":5},"MYWBVGYMNLAPFN-BMRADRMJSA-N"]
[35408,817.59854,"C48H84NO7P","PC(22:5(4Z,7Z,10Z,13Z,16Z)/P-18:1(11Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08687",{"$nulls":4},"SJJGNKGNESOYIJ-WCGTXFODSA-N"]
[35422,817.65606,"C46H92NO8P","[PC (24:0/14:0)] 1-tetracosanoyl-2-tetradecanoyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_Lipidmaps_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157","LMGP01011146","HMDB08755",{"$nulls":4},"AOOITFXGGJDRQB-USYZEHPZSA-N"]
[35447,818.50977,"C46H75O10P","PG(18:3(6Z,9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))",null,5.5,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoglycerols",{"$nulls":3},"HMDB10673",{"$nulls":4},"LZKNNXNSADUVEW-CIPNFRRBSA-N"]
[35467,819.57781,"C47H82NO8P","PE(22:1(13Z)/20:5(5Z,8Z,11Z,14Z,17Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350",null,"HMDB09533",{"$nulls":4},"RJHUMESPRUYBRB-XCRHSHLJSA-N"]
[35473,819.57781,"C47H82NO8P","PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:0)",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350",null,"HMDB09691",{"$nulls":4},"IJBIDDAZNYQSCP-VEHBBKSSSA-N"]
[35496,820.52545,"C46H77O10P","PG(18:3(6Z,9Z,12Z)/22:4(7Z,10Z,13Z,16Z))",null,5.5,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoglycerols",{"$nulls":3},"HMDB10671",{"$nulls":4},"FCDCKTDFYQEOAD-YQPREKOFSA-N"]
[35517,821.59346,"C47H84NO8P","PE(22:5(7Z,10Z,13Z,16Z,19Z)/20:0)",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350",null,"HMDB09658",{"$nulls":4},"DGYOASUXFVWDRN-VQEMALBTSA-N"]
[35538,822.54109,"C46H79O10P","PG(18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))",null,5.5,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoglycerols",{"$nulls":3},"HMDB10643",{"$nulls":4},"JAMPNNNOPHDTDM-JYKMCOCGSA-N"]
[35562,823.60913,"C47H86NO8P","PE(24:0/18:4(6Z,9Z,12Z,15Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350",null,"HMDB09723",{"$nulls":4},"FQVRKPDZCAVVID-IAANGQKASA-N"]
[35583,824.68939,"C53H92O6","[GL (16:0/17:2/17:2)] 1-(9Z-hexadecenoyl)-2,3-di-(9Z,12Z-heptadecadienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010056",{"$nulls":5},"OOQUSPTXUYZQFD-IFFTUKPHSA-N"]
[35591,825.62476,"C47H88NO8P","PE(18:3(6Z,9Z,12Z)/24:0)",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350",null,"HMDB09145",{"$nulls":4},"QQIPZYDNLNFNEI-SFLUNUEYSA-N"]
[35609,825.66113,"C48H92NO7P","PC(P-18:1(9Z)/22:1(13Z))",null,7.5,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphocholines",{"$nulls":3},"HMDB11323",{"$nulls":4},"UMEDQTSZFVUAIR-PBXDXGQFSA-N"]
[35636,827.54651,"C48H78NO8P","PC(18:3(6Z,9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08189",{"$nulls":4},"QCEZSXZDLSGARX-JTDYEGOHSA-N"]
[35661,827.67682,"C48H94NO7P","PC(22:0/P-18:1(9Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08557",{"$nulls":4},"BVFRKPUIHULJTC-YMTIIJDJSA-N"]
[35674,828.49177,"C40H78O13P2","[GP (16:0/18:0)] 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)",null,5.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoglycerophosphates",null,null,"LMGP05010001",{"$nulls":5},"BKRKPWQBIFVASS-HGWHEPCSSA-N"]
[35686,828.72069,"C53H96O6","[GL (16:1/16:1/18:1)] 1,2-di-(9Z-hexadecenoyl)-3-(9Z-octadecenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","KEGG_Lipidmaps_HMDB","Triradylglycerols","tbr00561+C00422","C00422","LMGL03010052","HMDB05433",{"$nulls":3},4751,"UFHNZOACKFBCOM-YXKNDSBASA-N"]
[35719,829.56216,"C48H80NO8P","[PC (20:4/20:4)] 1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01011053",{"$nulls":5},"LZLVZIFMYXDKCN-UEBVPGJCSA-N"]
[35731,829.65606,"C47H92NO8P","PE(24:1(15Z)/18:0)",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350",null,"HMDB09750",{"$nulls":4},"RGOKPDDCTKFCPM-XMGJQEBSSA-N"]
[35758,831.57781,"C48H82NO8P","[PC (18:1/22:6)] 1-(11Z-octadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_Lipidmaps_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157","LMGP01010847","HMDB08090",{"$nulls":4},"ZEAKXAXFIRHBSN-WDYLLCCDSA-N"]
[35776,831.57781,"C48H82NO8P","PC(22:5(4Z,7Z,10Z,13Z,16Z)/18:2(9Z,12Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08664",{"$nulls":4},"QSTSWBKMHLOFSW-GBKOJJKOSA-N"]
[35781,831.67171,"C47H94NO8P","[PC (15:0/24:0)] 1-pentadecanoyl-2-tetracosanoyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_Lipidmaps_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157","LMGP01010552","HMDB07959",{"$nulls":4},"RDURBYLGLCHSPP-WBVITSLISA-N"]
[35810,832.51018,"C43H77O13P","1-16:0-2-18:3-phosphatidylinositol",null,6,null,null,"Metacyc",{"$nulls":5},"CPD-8322",{"$nulls":3},"UHAJRYVOXHROHT-XUEIASRNSA-M"]
[35826,833.52069,"C46H76NO10P","PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(9Z))",null,6,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoserines",{"$nulls":3},"HMDB12445"]
[35849,833.59346,"C48H84NO8P","PC(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(9Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08696",{"$nulls":4},"DQRVNAQGVZKEPS-BWZUDBBASA-N"]
[35871,835.14143,"C25H40N7O17P3S","Cyclopropanecarboxyl-CoA",{"$nulls":3},"Xenobiotics Biodegradation and Metabolism","KEGG","Benzoate degradation via CoA ligation","tbr00632+C16268","C16268",{"$nulls":3},"52530-01-5",null,null,"NCSHVCWGZZSPQT-NNYIDDMCSA-N"]
[35894,835.60911,"C48H86NO8P","PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:0)",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08504",{"$nulls":4},"SFESOYFQZQJCOY-FXYWPAEZSA-N"]
[35900,835.60911,"C48H86NO8P","PC(22:5(4Z,7Z,10Z,13Z,16Z)/18:0)",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08661",{"$nulls":4},"QZWDHIKEFKIAGO-PPQSZTDQSA-N"]
[35921,837.15708,"C25H42N7O17P3S","Butanoyl-CoA",null,null,"Trypanocyc_TBR","Lipid Metabolism","KEGG_Metacyc","Fatty acid elongation in mitochondria__Fatty acid metabolism__Glyoxylate and dicarboxylate metabolism__Butanoate metabolism__Biosynthesis of type II polyketide backbone","tbr00062+C00136","C00136",null,null,"BUTYRYL-COA","2140-48-9",3235,443,"CRFNGMNYKDXRTN-XBTRWLRFSA-N"]
[35940,837.62476,"C48H88NO8P","PC(20:4(5Z,8Z,11Z,14Z)/20:0)",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08438",{"$nulls":4},"DXCCGBCVYMELBT-NDJZOZGISA-N"]
[35966,839.13635,"C24H40N7O18P3S","D-lactoyl-CoA",{"$nulls":4},"Metacyc","pyruvate fermentation to propionate II (acrylate pathway) __ L-alanine fermentation to propionate and acetate",{"$nulls":4},"D-LACTOYL-COA",{"$nulls":3},"VIWKEBOLLIEAIL-AGCMQPJKSA-J"]
[35985,839.64041,"C48H90NO8P","PC(20:3(5Z,8Z,11Z)/20:0)",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08373",{"$nulls":4},"ZZJQEMSWMGGWDG-OCRPJUMPSA-N"]
[36015,841.50618,"C43H73N2O14","[PK] Spiramycin",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Macrolides and lactone polyketides",null,null,"LMPK04000005",{"$nulls":5},"HQKJVXPZSGRXCT-NUFLVFHKSA-N"]
[36030,841.65606,"C48H92NO8P","PC(22:1(13Z)/18:1(9Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_Metacyc_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08564","CPD-8378",{"$nulls":3},"CZZWUVSNBSTVTM-ACZCORRTSA-N"]
[36040,842.19056,"C39H39O21","4'''-Demalonylsalvianin",null,7.5,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Anthocyanin biosynthesis","tbr00942+C12641","C12641",null,null,"CPD-7141","168753-27-3",31121,null,"HWGACSBPJIKSNP-KMKFZPLVSA-O"]
[36061,843.67171,"C48H94NO8P","[PC (18:0/22:1)] 1-octadecanoyl-2-(13Z-docosenoyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_Lipidmaps_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157","LMGP01010811","HMDB08052",{"$nulls":4},"PQUQBWAOWNGATH-USIWBXHFSA-N"]
[36076,843.67171,"C48H94NO8P","[PC (18:1/22:0)] 1-(11E-octadecenoyl)-2-docosanoyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010839",{"$nulls":5},"DOKTZAMOHSCUOQ-RUDIIVENSA-N"]
[36110,845.68736,"C48H96NO8P","[PC (24:0/16:0)] 1-tetracosanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_Lipidmaps_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157","LMGP01011148","HMDB08758",{"$nulls":4},"VNVBJTOZNQTTCV-YACUFSJGSA-N"]
[36121,845.68736,"C48H96NO8P","[PC (26:0/14:0)] 1-hexacosanoyl-2-tetradecanoyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01011187",{"$nulls":5},"LHVKKSGDEFXOSG-UHFFFAOYSA-N"]
[36135,846.44482,"C42H72O13P2","PGP(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z))",null,5.5,null,"Lipids: Glycerophospholipids","HMDB",{"$nulls":4},"HMDB13584"]
[36160,848.46045,"C42H74O13P2","PGP(18:2(9Z,12Z)/18:3(6Z,9Z,12Z))",null,5.5,null,"Lipids: Glycerophospholipids","HMDB",{"$nulls":4},"HMDB13553"]
[36180,849.62476,"C49H88NO8P","PE(22:0/22:5(4Z,7Z,10Z,13Z,16Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350",null,"HMDB09505",{"$nulls":4},"RASUAAZDYYNDFW-GCDHCFQYSA-N"]
[36205,850.70504,"C55H94O6","[GL (16:1/16:1/20:4)] 1,2-di-(9Z-hexadecenoyl)-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","KEGG_Lipidmaps_HMDB","Triradylglycerols","tbr00561+C00422","C00422","LMGL03010214","HMDB05436",{"$nulls":4},"SWYCMJAKZYLTJN-FKAQGJMVSA-N"]
[36212,850.70504,"C55H94O6","TG(18:3(9Z,12Z,15Z)/16:0/18:3(9Z,12Z,15Z))[iso3]",null,5,null,"Lipids: Glycerolipids","HMDB","Triradylglycerols",{"$nulls":3},"HMDB10499",{"$nulls":4},"RHWAKRNYKAWEPQ-HTINPRBKSA-N"]
[36250,852.49176,"C42H78O13P2","PGP(18:2(9Z,12Z)/18:1(9Z))",null,5.5,null,"Lipids: Glycerophospholipids","HMDB",{"$nulls":4},"HMDB13551"]
[36251,852.49176,"C42H78O13P2","PGP(18:1(9Z)/18:2(9Z,12Z))",null,5.5,null,"Lipids: Glycerophospholipids","HMDB",{"$nulls":4},"HMDB13537"]
[36275,{"v":853.152,"d":"853.15200"},"C25H42N7O18P3S","(R)-3-Hydroxybutanoyl-CoA",null,null,"Trypanocyc_TBR","Lipid Metabolism","KEGG_Metacyc_HMDB","Fatty acid metabolism__Butanoate metabolism","tbr00071+C03561","C03561",null,"HMDB01166","CPD-650","2871-66-1",323,456,"QHHKKMYHDBRONY-JYMPOPDUSA-N"]
[36296,853.56216,"C50H80NO8P","PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08740",{"$nulls":4},"MGQRQGIFWVBORI-KZIFFZJHSA-N"]
[36324,854.73634,"C55H98O6","[GL (17:2/17:2/18:0)] 1,2-di-(9Z,12Z-heptadecadienoyl)-3-octadecanoyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010117",{"$nulls":5},"XOBOLFFFYYMSMH-VTUNEXNMSA-N"]
[36345,855.57782,"C50H82NO8P","PC(20:4(8Z,11Z,14Z,17Z)/22:5(7Z,10Z,13Z,16Z,19Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08484",{"$nulls":4},"FDDWZRUXIMATBC-WHMDNIGFSA-N"]
[36361,855.70807,"C50H98NO7P","PC(24:0/P-18:1(11Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08786",{"$nulls":4},"MWPRVEPTIHJPAL-KFEZRJJJSA-N"]
[36370,856.52307,"C42H82O13P2","PGP(18:1(9Z)/18:0)",null,5.5,null,"Lipids: Glycerophospholipids","HMDB",{"$nulls":4},"HMDB13534"]
[36406,857.59345,"C50H84NO8P","PC(22:5(7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08705",{"$nulls":4},"INJQVJGRRCTICK-HVPZSHMNSA-N"]
[36419,858.42492,"C42H66O18","Thevetin B",{"$nulls":4},"KEGG",null,null,"C08856",{"$nulls":3},"27127-79-3",3554,null,"GZVMBXDQUQRICT-RCGIHWJFSA-N"]
[36432,858.52582,"C45H79O13P","PI(18:3(9Z,12Z,15Z)/18:1(9Z))",null,5.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB09864",{"$nulls":4},"CIBWCGFXPGNENM-BVAWILIRSA-N"]
[36464,859.60913,"C50H86NO8P","PC(22:4(7Z,10Z,13Z,16Z)/20:3(8Z,11Z,14Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08639",{"$nulls":4},"IHBGQJRSQZXBRL-VXGNBSKLSA-N"]
[36485,859.70301,"C49H98NO8P","[PE (23:0/21:0)] 1-tricosanoyl-2-heneicosanoyl-sn-glycero-3-phosphoethanolamine",null,6,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoethanolamines",null,null,"LMGP02010193",{"$nulls":5},"BXVTWQXVVZKGCI-UHFFFAOYSA-N"]
[36497,{"v":860.5415,"d":"860.54150"},"C45H81O13P","PI(18:2(9Z,12Z)/18:1(11Z))",null,5.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB09848",{"$nulls":4},"FGYIQWPIAQUVIU-AWZRONAASA-N"]
[36514,860.78329,"C55H104O6","TG(18:0/16:0/18:1(11Z))[iso6]",null,5,null,"Lipids: Glycerolipids","HMDB","Triradylglycerols",{"$nulls":3},"HMDB10431",{"$nulls":4},"XWOGDCXWTYZPKJ-QCSIWSIHSA-N"]
[36542,862.55713,"C45H83O13P","PI(16:0/20:2(11Z,14Z))",null,5.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB09786",{"$nulls":4},"UJENRFPZRNBKKL-UWKRNJIGSA-N"]
[36559,862.79894,"C55H106O6","[GL (17:0/17:0/18:0)] 1,2-diheptadecanoyl-3-octadecanoyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010060",{"$nulls":5},"DRHQZZVCHBQLCZ-OIVUAWODSA-N"]
[36581,863.64041,"C50H90NO8P","PC(22:2(13Z,16Z)/20:3(8Z,11Z,14Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08606",{"$nulls":4},"APYSSUSAYQRESE-VZWUYPTESA-N"]
[36584,863.64041,"C50H90NO8P","PC(22:5(7Z,10Z,13Z,16Z,19Z)/20:0)",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08701",{"$nulls":4},"PQDSIRFYBHSCGS-AJYQGTBASA-N"]
[36609,865.65607,"C50H92NO8P","PC(20:0/22:4(7Z,10Z,13Z,16Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08285",{"$nulls":4},"DTROTNUOFDHYFZ-OCTIYZTESA-N"]
[36633,866.73634,"C56H98O6","[GL (17:0/18:2/18:2)] 1-(9Z-heptadecenoyl)-2,3-di-(9Z,12Z-octadecadienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010218",{"$nulls":5},"QHYAATSKYBYSLG-BXDFBOBBSA-N"]
[36654,867.49802,"C45H73NO15","&alpha;-solanine",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-9211"]
[36672,868.48204,"C45H72O16","Dioscin",null,5.5,null,null,"KEGG",null,null,"C08897",{"$nulls":3},"19057-60-4",null,null,"VNONINPVFQTJOC-ZGXDEBHDSA-N"]
[36699,869.68736,"C50H96NO8P","PC(20:2(11Z,14Z)/22:0)",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08348",{"$nulls":4},"GGBMXULOGOMRJY-HHITYQTISA-N"]
[36717,870.76764,"C56H102O6","[GL (17:0/18:0/18:3)] 1-heptadecanoyl-2-octadecanoyl-3-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010169",{"$nulls":5},"FHGCKCMUAGEPBN-VZHYTBPDSA-N"]
[36728,871.56704,"C47H77N5O10","mycobactin T",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD-12068"]
[36749,872.49221,"C48H72O14","Avermectin A1b",null,5.5,null,"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG_Lipidmaps","Biosynthesis of 12-, 14- and 16-membered macrolides","tbr00522+C11968","C11968","LMPK04000021",null,null,"65195-52-0",null,40985,"MNRHCELBXZARFX-OVBDMLLUSA-N"]
[36763,872.78329,"C56H104O6","[GL (16:0/17:0/20:0)] 1-(9Z-hexadecenoyl)-2-heptadecanoyl-3-(11Z-eicosenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010156",{"$nulls":5},"UHHFARBCUXXTCS-QZNZPEQKSA-N"]
[36794,873.71866,"C50H100NO8P","[PE (25:0/20:0)] 1-pentacosanoyl-2-eicosanoyl-sn-glycero-3-phosphoethanolamine",null,6,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoethanolamines",null,null,"LMGP02010273",{"$nulls":5},"HDJQLDGXHLXPCU-UHFFFAOYSA-N"]
[36808,874.70504,"C57H94O6","[GL (16:0/18:3/20:5)] 1-hexadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-3-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010502",{"$nulls":5},"ZVGCGFFGDLIUQM-HSEJVQAGSA-N"]
[36823,875.17273,"C28H44N7O17P3S","(2E)-5-Methylhexa-2,4-dienoyl-CoA",{"$nulls":3},"Xenobiotics Biodegradation and Metabolism","KEGG","Geraniol degradation","tbr00281+C16468","C16468",{"$nulls":6},"IFMYVRQEHQTINS-DKIDORRISA-N"]
[36853,876.72069,"C57H96O6","[GL (17:1/17:1/20:5)] 1,2-di-(9Z-heptadecenoyl)-3-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010406",{"$nulls":5},"QETKLZAZECLMON-QOGJJCADSA-N"]
[36868,876.81459,"C56H108O6","[GL (17:0/17:0/19:0)] 1,2-diheptadecanoyl-3-nonadecanoyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010130",{"$nulls":5},"VGHZSSCGGGOBSS-IONAWPRUSA-N"]
[36879,877.65607,"C51H92NO8P","PE(22:4(7Z,10Z,13Z,16Z)/24:1(15Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350",null,"HMDB09607",{"$nulls":4},"MSURVKPCUJNUEQ-KVIGXPJASA-N"]
[36913,878.73634,"C57H98O6","TG(18:1(9Z)/16:0/20:5(5Z,8Z,11Z,14Z,17Z))[iso6]",null,5,null,"Lipids: Glycerolipids","HMDB","Triradylglycerols",{"$nulls":3},"HMDB10453",{"$nulls":4},"QFWRCXUOTZVILC-UHMKBKRGSA-N"]
[36917,879.13126,"C26H40N7O19P3S","Itaconyl-CoA",{"$nulls":3},"Carbohydrate Metabolism","KEGG_Metacyc_HMDB","C5-Branched dibasic acid metabolism","tbr00660+C00531","C00531",null,"HMDB03377","CPD-1137",null,6075,3702,"NFVGYLGSSJPRKW-XBTRWLRFSA-N"]
[36944,880.75199,"C57H100O6","[GL (16:0/18:1/20:4)] 1-hexadecanoyl-2-(9Z-octadecenoyl)-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","KEGG_Lipidmaps_HMDB","Triradylglycerols","tbr00561+C00422","C00422","LMGL03010355","HMDB05385",{"$nulls":4},"KKABVOCYVJCRKP-PZOQESJISA-N"]
[36963,880.75199,"C57H100O6","[GL (16:0/16:1/22:4)] 1-hexadecanoyl-2-(9Z-hexadecenoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010469",{"$nulls":5},"JULWPANCJCTRDN-XDVJHDGOSA-N"]
[36983,881.68738,"C51H96NO8P","PE(22:2(13Z,16Z)/24:1(15Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","tbr00260+C00350","C00350",null,"HMDB09575",{"$nulls":4},"SHCSJEWCYUBUBQ-DGQABRSQSA-N"]
[37008,882.76764,"C57H102O6","[GL (17:2/18:2/19:0)] 1-(9Z,12Z-heptadecadienoyl)-2-(9Z,12Z-octadecadienoyl)-3-nonadecanoyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010333",{"$nulls":5},"WZNJCRMPJGUOLK-IMOWIXPGSA-N"]
[37028,884.38893,"C39H64O22","Helminthosporoside A",{"$nulls":4},"KEGG",null,null,"C09679",{"$nulls":3},"86413-81-2",null,null,"USAJESQTSDBMKW-QQCQSHJHSA-N"]
[37033,{"v":884.5415,"d":"884.54150"},"C47H81O13P","PI(16:0/22:5(7Z,10Z,13Z,16Z,19Z))",null,5.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB09796",{"$nulls":4},"COCGWLCGPZONJF-DDAFQYKVSA-N"]
[37058,884.78329,"C57H104O6","[GL (17:1/17:2/20:0)] 1-(9Z-heptadecenoyl)-2-(9Z,12Z-heptadecadienoyl)-3-eicosanoyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010233",{"$nulls":5},"PMQJCWRMENJRNL-INWYVWJNSA-N"]
[37074,884.78329,"C57H104O6","[GL (16:0/16:1/22:2)] 1-hexadecanoyl-2-(9Z-hexadecenoyl)-3-(13Z,16Z-docosadienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010417",{"$nulls":5},"GLPSWGYMFAIAQL-FOBTXRDNSA-N"]
[37103,886.55713,"C47H83O13P","PI(18:1(11Z)/20:3(5Z,8Z,11Z))",null,5.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB09830",{"$nulls":4},"LQOUCIOTQDTGNO-FBILJRGDSA-N"]
[37119,886.70504,"C58H94O6","[GL (17:2/18:3/20:4)] 1-(9Z,12Z-heptadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010675",{"$nulls":5},"UKSDJDXWLNSGAH-SNJUBFRZSA-N"]
[37148,887.20911,"C30H48N7O16P3S","3-trans-5-cis-Octadienoyl-CoA",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB02185",{"$nulls":3},6533,"YHRBHCTXYJGORE-OHKXNCGGSA-N"]
[37164,887.73431,"C51H102NO8P","[PC (20:0/23:0)] 1-eicosanoyl-2-tricosanoyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01011030",{"$nulls":5},"XFBUHHRPEJMEIM-UHFFFAOYSA-N"]
[37177,888.57275,"C47H85O13P","PI(18:0/20:3(5Z,8Z,11Z))",null,5.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB09813",{"$nulls":4},"BSTMJEKBGMABBW-SVOBYVNYSA-N"]
[37198,888.81459,"C57H108O6","[GL (17:0/17:0/20:0)] 1-heptadecanoyl-2-(9Z-heptadecenoyl)-3-eicosanoyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010177",{"$nulls":5},"AFZPHBVBACKTNR-MGTBLEBOSA-N"]
[37210,889.13201,"C28H39FN7O17P3S","4-Fluorobenzoyl-CoA",{"$nulls":3},"Xenobiotics Biodegradation and Metabolism","KEGG","Fluorobenzoate degradation","tbr00364+C02802","C02802",{"$nulls":4},1829,null,"ORILDBXADZMSHG-VBDPZXIHSA-N"]
[37247,890.73634,"C58H98O6","[GL (17:0/18:2/20:5)] 1-heptadecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010560",{"$nulls":5},"ROGWRURLPSZEGG-VPCCGMSKSA-N"]
[37255,890.83024,"C57H110O6","[GL (16:0/18:0/20:0)] 1-hexadecanoyl-2-octadecanoyl-3-eicosanoyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","KEGG_Lipidmaps_HMDB","Triradylglycerols","tbr00561+C00422","C00422","LMGL03010175","HMDB05366",{"$nulls":3},4871,"DHDAMQPBPJWJEI-AXAMJWTMSA-N"]
[37272,891.67169,"C52H94NO8P","PC(20:4(5Z,8Z,11Z,14Z)/24:1(15Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08454",{"$nulls":4},"HWUOYGJVCNBUAF-HPLXTJTDSA-N"]
[37300,892.75199,"C58H100O6","[GL (17:0/18:0/20:5)] 1-(9Z-heptadecenoyl)-2-octadecanoyl-3-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010505",{"$nulls":5},"ZUJZUGZQXZFHII-RRGBDCFVSA-N"]
[37317,893.68738,"C52H96NO8P","PC(20:3(5Z,8Z,11Z)/24:1(15Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08389",{"$nulls":4},"ZQLMRIPQQLYBPX-MJNRMCEJSA-N"]
[37342,894.76764,"C58H102O6","[GL (17:2/18:0/20:3)] 1-(9Z,12Z-heptadecadienoyl)-2-octadecanoyl-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010445",{"$nulls":5},"FQLJXTZLPQJHEP-JEULHQKBSA-N"]
[37365,{"v":895.703,"d":"895.70300"},"C52H98NO8P","PC(24:0/20:3(8Z,11Z,14Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08771",{"$nulls":4},"LEHAFZARBMOFHU-UYIWMNPTSA-N"]
[37367,896.36914,"C44H56N4O16","Precorrin 6Y",null,6,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Porphyrin and chlorophyll metabolism","tbr00860+C06319","C06319",null,null,"CPD-679",null,8376,null,"KIAIWUYRVXWYAI-NTZNHEDZSA-N"]
[37404,897.64588,"C50H92NO10P","1-26:0-2-18:3-phosphatidylserine",null,6.5,null,null,"Metacyc",{"$nulls":5},"CPD-8413",{"$nulls":3},"FPFDKLNCDGPEJK-SKPPXUISSA-M"]
[37412,897.71866,"C52H100NO8P","[PC (22:1/22:1)] 1,2-di-(13E-docosenoyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01011108",{"$nulls":5},"SDEURMLKLAEUAY-QVOKQPLLSA-N"]
[37430,898.70504,"C59H94O6","TG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/18:3(9Z,12Z,15Z))[iso3]",null,5,null,"Lipids: Glycerolipids","HMDB","Triradylglycerols",{"$nulls":3},"HMDB10513",{"$nulls":4},"XEDSLDIDAJFMNV-LJUQFGOVSA-N"]
[37457,899.73431,"C52H102NO8P","[PC (20:0/24:1)] 1-eicosanoyl-2-(15Z-tetracosenoyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_Lipidmaps_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157","LMGP01011032","HMDB08290",{"$nulls":4},"JAMSDVDUWQNQFZ-QNQJCTKXSA-N"]
[37482,900.72069,"C59H96O6","[GL (16:1/18:3/22:5)] 1-(9Z-hexadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011070",{"$nulls":5},"HYGBWSXRFZKWPT-IEFMWNPXSA-N"]
[37495,900.81459,"C58H108O6","[GL (18:0/18:0/19:0)] 1,2-di-(9Z-octadecenoyl)-3-nonadecanoyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010377",{"$nulls":5},"MQDWFDVGTREOKJ-PAMRDINXSA-N"]
[37507,900.81459,"C58H108O6","[GL (16:0/18:0/21:0)] 1-(9Z-hexadecenoyl)-2-(9Z-octadecenoyl)-3-heneicosanoyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010508",{"$nulls":5},"REWFPYVCHWGUOS-WNOBUOALSA-N"]
[37540,902.73634,"C59H98O6","[GL (18:3/18:3/20:2)] 1,2-di-(9Z,12Z,15Z-octadecatrienoyl)-3-(11Z,14Z-eicosadienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010794",{"$nulls":5},"XCSCYLBZWLBALD-HCCQEDOOSA-N"]
[37552,902.73634,"C59H98O6","[GL (16:1/18:3/22:4)] 1-(9Z-hexadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010990",{"$nulls":5},"GQHIOWFJKMMOPQ-MTZGSMAWSA-N"]
[37566,902.83024,"C58H110O6","[GL (16:0/17:0/22:0)] 1-hexadecanoyl-2-(9Z-heptadecenoyl)-3-docosanoyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010365",{"$nulls":5},"JDSXCPKTBVMKOD-HYZNYOAOSA-N"]
[37581,904.49893,"C55H68MgN4O6","geranylgeranyl-bacteriochlorophyll a",null,6.5,null,null,"Metacyc","superpathway of bacteriochlorophyll a biosynthesis __ bacteriochlorophyll a biosynthesis",{"$nulls":4},"CPD-9088",{"$nulls":3},"HBYYRBWSVSZZHE-FVVSHTJESA-M"]
[37602,904.75199,"C59H100O6","[GL (17:2/19:0/20:5)] 1-(9Z,12Z-heptadecadienoyl)-2-nonadecanoyl-3-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010813",{"$nulls":5},"FNXJCHYPQWQNOV-OOONJJNJSA-N"]
[37631,{"v":905.6262,"d":"905.62620"},"C48H91NO12S","[SP] (3'-sulfo)Galbeta-Cer(d18:0/2-OH-24:1(15Z))",null,5.2,null,"Lipids: Sphingolipids","Lipidmaps","Acidic glycosphingolipids",null,null,"LMSP06020016",{"$nulls":5},"YKQKWZCXBGRDPT-CSTHVWECSA-N"]
[37651,906.76764,"C59H102O6","[GL (17:1/19:0/20:5)] 1-(9Z-heptadecenoyl)-2-nonadecanoyl-3-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010745",{"$nulls":5},"HSVXFFLXWLZPFE-YJKYDNOPSA-N"]
[37676,908.54972,"C49H80O15","1-18:3-2-16:3-digalactosyldiacylglycerol",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD-8305",{"$nulls":3},"ZUYBPGVWQFOYNA-BUEKYXDKSA-N"]
[37696,908.78329,"C59H104O6","[GL (17:1/17:1/22:3)] 1,2-di-(9Z-heptadecenoyl)-3-(10Z,13Z,16Z-docosatrienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010639",{"$nulls":5},"MFQQNJJZPHFPGI-LTNSCPNYSA-N"]
[37702,908.78329,"C59H104O6","[GL (16:1/18:1/22:3)] 1-(9Z-hexadecenoyl)-2-(9Z-octadecenoyl)-3-(10Z,13Z,16Z-docosatrienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010701",{"$nulls":5},"PDBYYBBHQFKLJR-LPYTUOIZSA-N"]
[37721,910.21039,"C28H50N8O18P3S","D-carnitinyl-CoA",{"$nulls":4},"Metacyc",{"$nulls":5},"D-CARNITINYL-COA",{"$nulls":3},"BBRISSLDTUHWKG-JXVXBVLVSA-K"]
[37746,910.79894,"C59H106O6","[GL (18:1/18:1/20:2)] 1,2-di-(9Z-octadecenoyl)-3-(11Z,14Z-eicosadienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps_HMDB","Triradylglycerols",null,null,"LMGL03010545","HMDB10461",{"$nulls":4},"SQBMPFCSSGSZFV-NJMQHVKGSA-N"]
[37767,910.79894,"C59H106O6","[GL (17:0/17:2/22:2)] 1-heptadecanoyl-2-(9Z,12Z-heptadecadienoyl)-3-(13Z,16Z-docosadienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010706",{"$nulls":5},"HLEOOVPIUVYERF-OJFKQNGTSA-N"]
[37791,912.72069,"C60H96O6","[GL (17:0/20:5/20:5)] 1-heptadecanoyl-2,3-di-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011093",{"$nulls":5},"MVKHFLYYGNMTGI-KAQFIJPGSA-N"]
[37806,912.81459,"C59H108O6","[GL (18:0/18:0/20:3)] 1,2-dioctadecanoyl-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010496",{"$nulls":5},"RLHSNZJNYCWWBJ-CZRMSOSTSA-N"]
[37816,912.81459,"C59H108O6","[GL (16:1/18:2/22:0)] 1-(9Z-hexadecenoyl)-2-(9Z,12Z-octadecadienoyl)-3-docosanoyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010628",{"$nulls":5},"QKZNILSTHNJCHU-PFXSIQJESA-N"]
[37851,914.58844,"C49H87O13P","PI(22:4(10Z,13Z,16Z,19Z)/18:0)",null,5.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB09913",{"$nulls":4},"AAYSYQLAQZJKRL-AFBXMZPGSA-N"]
[37861,914.73634,"C60H98O6","[GL (17:2/18:3/22:4)] 1-(9Z,12Z-heptadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011219",{"$nulls":5},"MKRJEBXMZVHMTL-QSLAPQQISA-N"]
[37886,914.83024,"C59H110O6","[GL (18:2/19:0/19:0)] 1-(9Z,12Z-octadecadienoyl)-2,3-dinonadecanoyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010587",{"$nulls":5},"LAUOTJFJGDWMQJ-NVVALCPESA-N"]
[37897,915.67169,"C54H94NO8P","PC(24:1(15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08814",{"$nulls":4},"ATTFFZODBVQJID-YKEYOZCMSA-N"]
[37931,916.75199,"C60H100O6","[GL (17:2/18:3/22:3)] 1-(9Z,12Z-heptadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-(10Z,13Z,16Z-docosatrienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011054",{"$nulls":5},"HOHHJDVNGTYTIJ-HVUUUKCLSA-N"]
[37942,916.84589,"C59H112O6","[GL (18:0/18:0/20:1)] 1,2-dioctadecanoyl-3-(11Z-eicosenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","KEGG_Lipidmaps_HMDB","Triradylglycerols","tbr00561+C00422","C00422","LMGL03010388","HMDB05396",{"$nulls":4},"XCJBYQXUCQJPCZ-ABPIDFTDSA-N"]
[37956,917.14691,"C29H42N7O19P3S","3,5-Dihydroxyphenylacetyl-CoA",{"$nulls":3},"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG","Biosynthesis of vancomycin group antibiotics","tbr01055+C12324","C12324",{"$nulls":6},"MAFTTXQJASXWBB-FFJUWABQSA-N"]
[37987,918.76764,"C60H102O6","[GL (17:0/20:3/20:4)] 1-heptadecanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010871",{"$nulls":5},"UJKQCAAEJYMBFH-AOSSQAEXSA-N"]
[38005,918.76764,"C60H102O6","[GL (17:2/18:3/22:2)] 1-(9Z,12Z-heptadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-(13Z,16Z-docosadienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011136",{"$nulls":5},"FNKGWCUNUVCBCE-NNJUWLTRSA-N"]
[38026,{"v":919.703,"d":"919.70300"},"C54H98NO8P","PC(22:4(7Z,10Z,13Z,16Z)/24:1(15Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","tbr00260+C00157","C00157",null,"HMDB08651",{"$nulls":4},"RDVPCWQGFINSTH-DOHKHGPWSA-N"]
[38033,920.49221,"C52H72O14","[PR] Astaxanthin diglucoside/ Astaxanthin beta-D-diglucoside",null,5,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR01070100",{"$nulls":5},"OGSBMKNVQQESGO-CCIVSKFISA-N"]
[38055,920.78329,"C60H104O6","[GL (17:0/18:0/22:4)] 1-(9Z-heptadecenoyl)-2-(9Z-octadecenoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010992",{"$nulls":5},"AKNZUZRTEOFAGJ-WGVHKXSKSA-N"]
[38078,922.70504,"C61H94O6","[GL (18:3/18:3/22:6)] 1,2-di-(9Z,12Z,15Z-octadecatrienoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps_HMDB","Triradylglycerols",null,null,"LMGL03011695","HMDB10512",{"$nulls":4},"LYZUIZCXALADNB-MIPFLWRGSA-N"]
[38100,922.79894,"C60H106O6","[GL (17:2/18:3/22:0)] 1-(9Z,12Z-heptadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-docosanoyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010896",{"$nulls":5},"DGWWEJASIZXBMS-FJGKFJNPSA-N"]
[38123,924.30707,"C34H56N2O27","Disialyllactose",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB06692",{"$nulls":4},"IESOVNOGVZBLMG-MTEFBGAJSA-N"]
[38145,924.81459,"C60H108O6","[GL (17:0/18:0/22:3)] 1-heptadecanoyl-2-(9Z-octadecenoyl)-3-(10Z,13Z,16Z-docosatrienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010768",{"$nulls":5},"SVCGGEFIIYHORJ-IUTOQKNESA-N"]
[38150,924.81459,"C60H108O6","[GL (18:0/19:0/20:4)] 1-octadecanoyl-2-nonadecanoyl-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010806",{"$nulls":5},"OCBTVUYOVUVZES-OXIDBWNZSA-N"]
[38169,{"v":925.5035,"d":"925.50350"},"C47H75NO17","Nystatin A1",{"$nulls":3},"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG_Lipidmaps","Type I polyketide structures","tbr01052+C12155","C12155","LMPK06000004",null,null,"34786-70-4",31926,1614,"VQOXZBDYSJBXMA-NQTDYLQESA-N"]
[38195,926.73634,"C61H98O6","[GL (16:0/20:4/22:6)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011537",{"$nulls":5},"NHBNAMRVBWRRAL-ANDVNWINSA-N"]
[38214,926.83024,"C60H110O6","[GL (17:2/18:0/22:0)] 1-(9Z,12Z-heptadecadienoyl)-2-(9Z-octadecenoyl)-3-docosanoyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010759",{"$nulls":5},"GQZBEEORRIKQBM-RSVDWJRCSA-N"]
[38240,928.75199,"C61H100O6","[GL (18:3/20:0/20:5)] 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(11Z-eicosenoyl)-3-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011248",{"$nulls":5},"YNFOPZHMOLUMQK-ATGXVAHBSA-N"]
[38253,928.75199,"C61H100O6","TG(18:2(9Z,12Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]",null,5,null,"Lipids: Glycerolipids","HMDB","Triradylglycerols",{"$nulls":3},"HMDB10488",{"$nulls":4},"DIVFDZQIIPHWJN-SJPLXOFESA-N"]
[38285,929.78126,"C54H108NO8P","[PC (22:0/24:0)] 1-docosanoyl-2-tetracosanoyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01011104",{"$nulls":5},"ABHIRZHSFSONTD-UHFFFAOYSA-N"]
[38298,930.51882,"C47H78O18","Gypenoside XXV",null,5.5,null,null,"KEGG",null,null,"C08949",{"$nulls":3},"81474-84-2",null,null,"KHPWSKNLAFECBO-NSMVKXLTSA-N"]
[38314,930.76764,"C61H102O6","[GL (16:0/20:4/22:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011368",{"$nulls":5},"KNNCIYRSOTVCSB-LGGYWUAFSA-N"]
[38335,930.86154,"C60H114O6","[GL (17:0/18:0/22:0)] 1-heptadecanoyl-2-octadecanoyl-3-(13Z-docosenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010634",{"$nulls":5},"DUPAPCAKKITYRC-DFOJIGQQSA-N"]
[38363,932.78329,"C61H104O6","[GL (18:2/20:0/20:5)] 1-(9Z,12Z-octadecadienoyl)-2-eicosanoyl-3-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011098",{"$nulls":5},"ASHKVBOPTDXNQD-SCONWZDSSA-N"]
[38380,932.78329,"C61H104O6","[GL (17:2/20:5/21:0)] 1-(9Z,12Z-heptadecadienoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-heneicosanoyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011327",{"$nulls":5},"DZULFVOHGSHMGK-GHFBHSLNSA-N"]
[38389,932.87719,"C60H116O6","[GL (17:0/18:0/22:0)] 1-heptadecanoyl-2-octadecanoyl-3-docosanoyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010570",{"$nulls":5},"UZZOKDZXRGTXBN-ODEQYEIHSA-N"]
[38409,934.79894,"C61H106O6","[GL (18:2/20:2/20:2)] 1-(9Z,12Z-octadecadienoyl)-2,3-di-(11Z,14Z-eicosadienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011005",{"$nulls":5},"XMLZNVLFMPANNB-UTGQLLDCSA-N"]
[38434,934.79894,"C61H106O6","[GL (18:0/18:0/22:6)] 1,2-dioctadecanoyl-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011233",{"$nulls":5},"BFXHBMAQQCDBSZ-AERSMEDLSA-N"]
[38454,936.32767,"C45H52N4O18","Bilirubin beta-diglucuronide",null,null,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc_HMDB","Porphyrin and chlorophyll metabolism","tbr00860+C05787","C05787",null,"HMDB03325","BILIRUBIN-BISGLUCURONOSIDE","17459-92-6",3100,6883,"SCJLWMXOOYZBTH-BTVQFETGSA-N"]
[38479,936.81459,"C61H108O6","[GL (18:2/18:3/22:0)] 1-(9Z,12Z-octadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-docosanoyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011116",{"$nulls":5},"DJXRLODHSKDHBV-GSFZDCTFSA-N"]
[38499,936.81459,"C61H108O6","[GL (17:0/19:0/22:5)] 1-heptadecanoyl-2-nonadecanoyl-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011224",{"$nulls":5},"GGELNAHQTPOKAA-ITJPZBABSA-N"]
[38504,938.10254,"C41H30O26","Eugeniin",null,6,null,null,"KEGG_Metacyc","superpathway of hydrolyzable tannin biosynthesis __ cornusiin E biosynthesis",null,"C10224",null,null,"CPD-8949","58970-75-5",null,null,"JCGHAEBIBSEQAD-UUUCSUBKSA-N"]
[38525,938.83024,"C61H110O6","[GL (18:0/20:0/20:2)] 1-(9Z-octadecenoyl)-2-(11Z-eicosenoyl)-3-(11Z,14Z-eicosadienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010861",{"$nulls":5},"ULBTVPHSXKRJBN-PNLGGNKPSA-N"]
[38549,938.83024,"C61H110O6","[GL (18:0/18:2/22:2)] 1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(13Z,16Z-docosadienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011137",{"$nulls":5},"OZEFVBNHXBHBOW-VMTNDTSYSA-N"]
[38564,940.50781,"C45H82O16P2","PIP(18:1(9Z)/18:2(9Z,12Z))",null,5.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB09976",{"$nulls":4},"ASPZKIKNIURMBD-SVYYWGQHSA-N"]
[38594,940.84589,"C61H112O6","[GL (16:0/20:2/22:0)] 1-(9Z-hexadecenoyl)-2-(11Z,14Z-eicosadienoyl)-3-docosanoyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010964",{"$nulls":5},"UMZMGYWVBWXWDT-JFMOTOFNSA-N"]
[38599,940.84589,"C61H112O6","[GL (18:0/18:2/22:0)] 1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(13Z-docosenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010975",{"$nulls":5},"AGXFHKUZXQPREM-SWGBUSHLSA-N"]
[38635,942.76764,"C62H102O6","[GL (17:0/20:3/22:5)] 1-(9Z-heptadecenoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011607",{"$nulls":5},"DIIPENKHVUYLEP-GNAGABALSA-N"]
[38644,942.86154,"C61H114O6","[GL (18:2/20:0/20:0)] 1-(9Z,12Z-octadecadienoyl)-2,3-dieicosanoyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","KEGG_Lipidmaps_HMDB","Triradylglycerols","tbr00561+C00422","C00422","LMGL03010717","HMDB05467",{"$nulls":4},"VYGDFJHLNCSFJZ-GDTJZKNMSA-N"]
[38674,944.53912,"C45H86O16P2","PIP(16:0/20:1(11Z))",null,5.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB09927",{"$nulls":4},"CQUTWGGAXSGBCU-VDSNGLLSSA-N"]
[38689,944.78329,"C62H104O6","[GL (17:0/20:4/22:4)] 1-heptadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011522",{"$nulls":5},"QULSHXULCYVNJN-OJYUGOSTSA-N"]
[38700,944.78329,"C62H104O6","[GL (18:3/20:5/21:0)] 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-heneicosanoyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011629",{"$nulls":5},"GZSDHMPOCZSJHR-KAZNVMKISA-N"]
[38718,945.25098,"C33H54N7O17P3S","trans,cis-Lauro-2,6-dienoyl-CoA",null,null,"TBR","Lipid Metabolism","KEGG","Fatty acid metabolism","tbr00071+C05279","C05279",{"$nulls":4},10697,null,"BNPQDIKRZDRREL-CXTMAIMQSA-N"]
[38739,946.79894,"C62H106O6","[GL (17:0/20:2/22:4)] 1-(9Z-heptadecenoyl)-2-(11Z,14Z-eicosadienoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011448",{"$nulls":5},"DPEJJTHTYZTPBZ-YNPUZOOESA-N"]
[38765,947.26662,"C33H56N7O17P3S","2-trans-Dodecenoyl-CoA",null,null,"TBR","Lipid Metabolism","KEGG_Metacyc_HMDB","Fatty acid elongation in mitochondria__Fatty acid metabolism","tbr00062+C03221","C03221",null,"HMDB11689","CPD-7222",null,1287,36642,"IRFYVBULXZMEDE-XCFIPPSPSA-N"]
[38784,948.81459,"C62H108O6","[GL (17:0/20:3/22:3)] 1-heptadecanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-3-(10Z,13Z,16Z-docosatrienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011278",{"$nulls":5},"RZHFITFAUIFSBO-KCTPCSSESA-N"]
[38810,948.81459,"C62H108O6","[GL (18:0/19:0/22:6)] 1-octadecanoyl-2-nonadecanoyl-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011542",{"$nulls":5},"BSIQYWYPRIDQCH-RKXSATFDSA-N"]
[38833,950.73634,"C63H98O6","TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]",null,5,null,"Lipids: Glycerolipids","HMDB","Triradylglycerols",{"$nulls":3},"HMDB10537",{"$nulls":4},"FASWLPDREQTJQT-OXGLSXRXSA-N"]
[38836,950.83024,"C62H110O6","[GL (17:2/20:0/22:3)] 1-(9Z,12Z-heptadecadienoyl)-2-eicosanoyl-3-(10Z,13Z,16Z-docosatrienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011204",{"$nulls":5},"QJSDTTRHPZYNQW-IONYNIHWSA-N"]
[38858,950.83024,"C62H110O6","[GL (18:0/19:0/22:5)] 1-octadecanoyl-2-nonadecanoyl-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011458",{"$nulls":5},"KYEUSXOXBLGPRE-BBMIIAJSSA-N"]
[38879,952.75199,"C63H100O6","[GL (18:3/20:3/22:5)] 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011961",{"$nulls":5},"BBJDEDZNDSLQPM-HCPLJDJTSA-N"]
[38901,952.84589,"C62H112O6","[GL (17:0/20:2/22:0)] 1-(9Z-heptadecenoyl)-2-(11Z,14Z-eicosadienoyl)-3-(13Z-docosenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011195",{"$nulls":5},"KSXGHARNPDRNKO-UPYONIDBSA-N"]
[38928,954.69487,"C61H94O8","Thermozeaxanthin-15",null,5.5,null,null,"KEGG",null,null,"C15957",{"$nulls":6},"GUHDWRQBJQZYHJ-MLJONORXSA-N"]
[38946,954.76764,"C63H102O6","[GL (18:3/20:0/22:6)] 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(11Z-eicosenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011907",{"$nulls":5},"ZOXUQQAZDPHQME-TXHUJDQTSA-N"]
[38953,954.76764,"C63H102O6","TG(22:5(7Z,10Z,13Z,16Z,19Z)/16:0/22:5(7Z,10Z,13Z,16Z,19Z))[iso3]",null,5,null,"Lipids: Glycerolipids","HMDB","Triradylglycerols",{"$nulls":3},"HMDB10542",{"$nulls":4},"PTTJPMSHTWJLSB-NJWNTHTESA-N"]
[38985,956.78329,"C63H104O6","[GL (20:2/20:3/20:4)] 1-(11Z,14Z-eicosadienoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011623",{"$nulls":5},"PUCACZUVSXLWRS-ZBQZAZKZSA-N"]
[38998,956.78329,"C63H104O6","[GL (18:0/20:3/22:5)] 1-(9Z-octadecenoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011826",{"$nulls":5},"DRJWUSGKQPKDTB-GYQWGJJRSA-N"]
[39023,956.87719,"C62H116O6","[GL (18:2/19:0/22:0)] 1-(9Z,12Z-octadecadienoyl)-2-nonadecanoyl-3-docosanoyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011190",{"$nulls":5},"XCPRHQOACDKLBF-FMZYJFPSSA-N"]
[39037,957.81256,"C56H112NO8P","[PC (26:0/22:0)] 1-hexacosanoyl-2-docosanoyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01011195",{"$nulls":5},"MCGRYEZAWCMFDG-UHFFFAOYSA-N"]
[39068,958.79894,"C63H106O6","[GL (18:3/20:3/22:2)] 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-3-(13Z,16Z-docosadienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011806",{"$nulls":5},"GHVVXAAHMOLTMW-SKQDDZPPSA-N"]
[39076,958.89284,"C62H118O6","[GL (19:0/20:0/20:0)] 1-nonadecanoyl-2-eicosanoyl-3-(11Z-eicosenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010930",{"$nulls":5},"AFJPBZHAXAKBJF-VHEGMGFBSA-N"]
[39093,960.72069,"C64H96O6","[GL (17:2/22:6/22:6)] 1-(9Z,12Z-heptadecadienoyl)-2,3-di-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012328",{"$nulls":5},"BUQSICXPXHSLNR-JSDHZUDFSA-N"]
[39121,960.81459,"C63H108O6","[GL (18:0/20:4/22:2)] 1-(9Z-octadecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-(13Z,16Z-docosadienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011735",{"$nulls":5},"IRBNJZNNUUWKLZ-IHHFEFPVSA-N"]
[39142,962.73634,"C64H98O6","[GL (17:0/22:6/22:6)] 1-(9Z-heptadecenoyl)-2,3-di-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012287",{"$nulls":5},"HPNLVDNBVGRVBK-ONWWWVMBSA-N"]
[39163,962.83024,"C63H110O6","[GL (18:0/20:0/22:4)] 1-(9Z-octadecenoyl)-2-(11Z-eicosenoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011601",{"$nulls":5},"AKPFCWNOANKGPU-NKABTNSSSA-N"]
[39167,962.83024,"C63H110O6","[GL (18:0/20:0/22:6)] 1-octadecanoyl-2-eicosanoyl-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011618",{"$nulls":5},"NDODQCHGZSBDMO-PQTKTBKZSA-N"]
[39188,964.50781,"C47H82O16P2","PIP(16:0/22:5(4Z,7Z,10Z,13Z,16Z))",null,5.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB09937",{"$nulls":4},"JGFYAFZFSQXQIQ-QIVMTMOMSA-N"]
[39212,964.84589,"C63H112O6","[GL (20:0/20:2/20:2)] 1-(11Z-eicosenoyl)-2,3-di-(11Z,14Z-eicosadienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011312",{"$nulls":5},"CTTAXJGEXQSTCM-CYNPQLDNSA-N"]
[39237,964.84589,"C63H112O6","[GL (16:0/22:0/22:4)] 1-hexadecanoyl-2-(13Z-docosenoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011668",{"$nulls":5},"MZNKMPMMJCRJCG-SMLMYJFZSA-N"]
[39257,966.52344,"C47H84O16P2","PIP(18:1(11Z)/20:3(8Z,11Z,14Z))",null,5.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB09966",{"$nulls":4},"FNRVZZIQRKZPPZ-JOCIXSKQSA-N"]
[39282,966.86154,"C63H114O6","[GL (18:0/20:0/22:3)] 1-(9Z-octadecenoyl)-2-eicosanoyl-3-(10Z,13Z,16Z-docosatrienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011357",{"$nulls":5},"WIHHROFDKVWHHT-DQIHFRPUSA-N"]
[39303,966.86154,"C63H114O6","[GL (16:0/22:2/22:2)] 1-hexadecanoyl-2,3-di-(13Z,16Z-docosadienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011729",{"$nulls":5},"AIJZDCRCOWFNRQ-LLTMKOBBSA-N"]
[39322,968.78329,"C64H104O6","[GL (19:0/20:4/22:6)] 1-nonadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012151",{"$nulls":5},"DWNRROITOMODEN-JJRMMDGJSA-N"]
[39332,968.87719,"C63H116O6","[GL (18:0/20:2/22:0)] 1-octadecanoyl-2-(11Z,14Z-eicosadienoyl)-3-(13Z-docosenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011347",{"$nulls":5},"VFMVVXVFRDLZMQ-KKKPCJSSSA-N"]
[39348,969.63063,"C52H92NO13P","[PI (21:0/22:6)] 1-heneicosanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)(ammonium salt)",null,5.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoinositols",null,null,"LMGP06010005",{"$nulls":5},"NIKGNILWYHDNCC-XYQPRBTRSA-N"]
[39377,970.89284,"C63H118O6","[GL (20:0/20:0/20:0)] 1-eicosanoyl-2,3-di-(11Z-eicosenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","KEGG_Lipidmaps_HMDB","Triradylglycerols","tbr00561+C00422","C00422","LMGL03011079","HMDB05418",{"$nulls":4},"QPNVLDQSHXVPMG-JMYPUKFOSA-N"]
[39387,970.89284,"C63H118O6","[GL (19:0/20:2/21:0)] 1-nonadecanoyl-2-(11Z,14Z-eicosadienoyl)-3-heneicosanoyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011482",{"$nulls":5},"PXTQDGUXNANUPT-QSDYZZDBSA-N"]
[39402,971.82821,"C57H114NO8P","[PC (25:0/24:0)] 1-pentacosanoyl-2-tetracosanoyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01011181",{"$nulls":5},"PLHXQIWSJVMSHA-UHFFFAOYSA-N"]
[39427,972.81459,"C64H108O6","[GL (18:3/21:0/22:5)] 1-(9Z,12Z,15Z-octadecatrienoyl)-2-heneicosanoyl-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012137",{"$nulls":5},"ZIWOEWMOLQOVSK-HRWDUMCNSA-N"]
[39458,974.83024,"C64H110O6","[GL (17:0/22:3/22:3)] 1-(9Z-heptadecenoyl)-2,3-di-(10Z,13Z,16Z-docosatrienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011790",{"$nulls":5},"WTQQIFCPLMMTGJ-YUONPMSCSA-N"]
[39472,974.83024,"C64H110O6","[GL (19:0/20:5/22:2)] 1-nonadecanoyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-(13Z,16Z-docosadienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012001",{"$nulls":5},"XFBXSBYVFMOAPT-ICYQCXACSA-N"]
[39497,976.75199,"C65H100O6","[GL (20:3/20:5/22:5)] 1-(8Z,11Z,14Z-eicosatrienoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012326",{"$nulls":5},"ZNNSZCOJOITELJ-PHHNPYIRSA-N"]
[39517,976.84589,"C64H112O6","[GL (17:2/22:0/22:4)] 1-(9Z,12Z-heptadecadienoyl)-2-docosanoyl-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011881",{"$nulls":5},"AANNZVXPJNWOMR-PYICFUTISA-N"]
[39523,976.84589,"C64H112O6","[GL (19:0/20:0/22:6)] 1-nonadecanoyl-2-eicosanoyl-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011908",{"$nulls":5},"WDQQNLVVLRCBIJ-XQIDWFEWSA-N"]
[39546,978.76764,"C65H102O6","[GL (18:3/22:4/22:5)] 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012358",{"$nulls":5},"WFPDDMWARPVGSU-UOPVPGQISA-N"]
[39567,978.86154,"C64H114O6","[GL (18:2/21:0/22:3)] 1-(9Z,12Z-octadecadienoyl)-2-heneicosanoyl-3-(10Z,13Z,16Z-docosatrienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011862",{"$nulls":5},"VUJQZQHZBRVPJD-MCKIFGHHSA-N"]
[39588,980.78329,"C65H104O6","[GL (20:3/20:4/22:4)] 1-(8Z,11Z,14Z-eicosatrienoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012232",{"$nulls":5},"YEWJAWDCDPEWJL-BPANTRQZSA-N"]
[39612,980.87719,"C64H116O6","[GL (17:2/22:0/22:0)] 1-(9Z,12Z-heptadecadienoyl)-2,3-di-(13Z-docosenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011712",{"$nulls":5},"UTFMBVJLOYWKOU-DSXRPUFYSA-N"]
[39633,982.79894,"C65H106O6","[GL (20:3/20:4/22:3)] 1-(8Z,11Z,14Z-eicosatrienoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-(10Z,13Z,16Z-docosatrienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012113",{"$nulls":5},"INLJTRRMVXRCFT-NWOPEQKCSA-N"]
[39641,982.79894,"C65H106O6","[GL (20:2/20:3/22:5)] 1-(11Z,14Z-eicosadienoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012193",{"$nulls":5},"YGMROPBMMDZZIY-BZZZBJFASA-N"]
[39659,982.89284,"C64H118O6","[GL (20:0/20:3/21:0)] 1-eicosanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-3-heneicosanoyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011631",{"$nulls":5},"NRVWHVVRZKSUJL-FOCMAHFLSA-N"]
[39686,984.81459,"C65H108O6","[GL (20:2/20:2/22:5)] 1,2-di-(11Z,14Z-eicosadienoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012141",{"$nulls":5},"MRJYLJGTEOEHEM-QBLOFECHSA-N"]
[39704,984.90849,"C64H120O6","[GL (17:2/22:0/22:0)] 1-(9Z,12Z-heptadecadienoyl)-2,3-didocosanoyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011559",{"$nulls":5},"YHJDANSFXCDPTD-HNYKRJNOSA-N"]
[39731,986.83024,"C65H110O6","[GL (20:2/20:5/22:0)] 1-(11Z,14Z-eicosadienoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-(13Z-docosenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012048",{"$nulls":5},"BIKZAKPRTKSPPL-YRHAHDLVSA-N"]
[39736,986.83024,"C65H110O6","[GL (20:2/20:2/22:4)] 1,2-di-(11Z,14Z-eicosadienoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012074",{"$nulls":5},"WPWMXWNDJIZWOP-PVQHHBMQSA-N"]
[39769,988.80363,"C71H104O2","menaquinone-12",null,5.5,null,null,"Metacyc","menaquinone-12 biosynthesis __ superpathway of menaquinone-12 biosynthesis",{"$nulls":4},"CPD-9722",{"$nulls":3},"JRQRCGAQNZQEJS-WPPIEQSHSA-N"]
[39781,988.84589,"C65H112O6","[GL (20:0/20:2/22:5)] 1-eicosanoyl-2-(11Z,14Z-eicosadienoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012025",{"$nulls":5},"GUDXYCHTBIUBFB-BSLQNUNLSA-N"]
[39808,990.61149,"C55H92O11P2","decaprenyl-phosphoryl-&beta;-D-5-phosphoribose",null,6,null,null,"Metacyc",{"$nulls":5},"CPD-12039"]
[39826,990.86154,"C65H114O6","[GL (20:0/20:3/22:2)] 1-(11Z-eicosenoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-3-(13Z,16Z-docosadienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012003",{"$nulls":5},"DCJNOSOOSBGUFZ-GQJGOGKESA-N"]
[39834,990.86154,"C65H114O6","[GL (18:3/22:0/22:2)] 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(13Z-docosenoyl)-3-(13Z,16Z-docosadienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012116",{"$nulls":5},"QZUQOPMNMWQEAN-KMXKTJGOSA-N"]
[39851,992.87719,"C65H116O6","[GL (18:0/22:0/22:3)] 1-(9Z-octadecenoyl)-2-(13Z-docosenoyl)-3-(10Z,13Z,16Z-docosatrienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011926",{"$nulls":5},"XDBGNOBEXLCEFN-VSJLVAKFSA-N"]
[39876,{"v":994.4585,"d":"994.45850"},"C43H81O19P3","PIP2(18:1(9Z)/16:1(9Z))",null,5.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB10086",{"$nulls":4},"QILILGSXVOJGGA-VZUXUPECSA-N"]
[39899,994.89284,"C65H118O6","[GL (20:4/21:0/21:0)] 1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-2,3-diheneicosanoyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012098",{"$nulls":5},"PYEBZXRJNOXFPB-UDCVZGMISA-N"]
[39921,996.90849,"C65H120O6","[GL (18:0/22:0/22:3)] 1-octadecanoyl-2-docosanoyl-3-(10Z,13Z,16Z-docosatrienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011792",{"$nulls":5},"QZBXMAZSQUAZAJ-ZGUMOTNDSA-N"]
[39944,998.83024,"C66H110O6","[GL (19:0/22:3/22:6)] 1-nonadecanoyl-2-(10Z,13Z,16Z-docosatrienoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012369",{"$nulls":5},"VHHIRJNEMKUAIZ-KBDQAMSRSA-N"]
[39966,999.85951,"C59H118NO8P","[PC (26:0/25:0)] 1-hexacosanoyl-2-pentacosanoyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01011198",{"$nulls":5},"ZJIJXORMYRNGDW-UHFFFAOYSA-N"]
[39970,1000.75199,"C67H100O6","[GL (20:5/22:4/22:6)] 1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012555",{"$nulls":5},"CVVHDHHCFPOIHG-ZZLDMXASSA-N"]
[39995,1002.76764,"C67H102O6","[GL (20:5/22:4/22:5)] 1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012535",{"$nulls":5},"XLGKFQMJJKUUJU-GHVXKKBFSA-N"]
[40016,1003.32922,"C37H64N7O17P3S","[FA (16:0)] 2E-hexadecenoyl-CoA",null,5,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty esters",null,null,"LMFA07050020",{"$nulls":5},"JUPAQFRKPHPXLD-MRQAMEQYSA-N"]
[40035,1004.87719,"C66H116O6","[GL (19:0/22:0/22:5)] 1-nonadecanoyl-2-(13Z-docosenoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012282",{"$nulls":5},"IWXXIEJXELYESR-JWXYTQDISA-N"]
[40065,1006.79894,"C67H106O6","[GL (20:0/22:6/22:6)] 1-eicosanoyl-2,3-di-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012503",{"$nulls":5},"CTWFFSLEXNQMJY-SAKSRZBJSA-N"]
[40080,1007.19386,"C36H48N7O19P3S","Naphthyl-2-methyl-succinyl-CoA",{"$nulls":3},"Xenobiotics Biodegradation and Metabolism","KEGG","1- and 2-Methylnaphthalene degradation","tbr00624+C14116","C14116",{"$nulls":3},"830357-87-4",null,null,"BLFNYMNSRZKVBB-OUXQTKLWSA-N"]
[40090,1008.71832,"C61H101O9P","[PR (11:0)] Alpha-mannosyl-undecaprenyl phosphate",null,5,null,"Lipids: Prenols","Lipidmaps","Polyprenols",null,null,"LMPR03020002",{"$nulls":5},"IGWCSVFNNDSUBK-VBISOOTPSA-N"]
[40106,1008.81459,"C67H108O6","[GL (20:3/22:2/22:6)] 1-(8Z,11Z,14Z-eicosatrienoyl)-2-(13Z,16Z-docosadienoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012506",{"$nulls":5},"ATKUUTFEKAJEAS-NEOMLOFDSA-N"]
[40135,1010.92414,"C66H122O6","[GL (19:0/22:0/22:3)] 1-nonadecanoyl-2-docosanoyl-3-(10Z,13Z,16Z-docosatrienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012052",{"$nulls":5},"ISRGXDHLFAHDNB-CGIQBRABSA-N"]
[40160,1012.84589,"C67H112O6","[GL (20:3/22:0/22:6)] 1-(8Z,11Z,14Z-eicosatrienoyl)-2-docosanoyl-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012435",{"$nulls":5},"GYQHKHTYSHFLNG-QSZJIPLASA-N"]
[40171,1013.27719,"C37H58N7O18P3S","OPC6-trans-2-enoyl-CoA",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-11522"]
[40185,1014.86154,"C67H114O6","[GL (20:3/22:0/22:5)] 1-(8Z,11Z,14Z-eicosatrienoyl)-2-docosanoyl-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012396",{"$nulls":5},"WNZSFZAKXYQSHN-HKVKEBMVSA-N"]
[40210,1016.87719,"C67H116O6","[GL (20:4/22:0/22:2)] 1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-2-(13Z-docosenoyl)-3-(13Z,16Z-docosadienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012382",{"$nulls":5},"SLFYKJNFJJPMLI-QNJGDHBJSA-N"]
[40230,{"v":1018.4585,"d":"1018.45850"},"C45H81O19P3","PIP2(18:3(6Z,9Z,12Z)/18:1(11Z))",null,5.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB10109",{"$nulls":4},"LWJUMRDFYPAWFZ-ZCHMYVRDSA-N"]
[40255,1020.47412,"C45H83O19P3","PIP2(16:0/20:3(5Z,8Z,11Z))",null,5.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB10041",{"$nulls":4},"UEYZWXKHQLGDSX-FJMTXDJRSA-N"]
[40275,1020.90849,"C67H120O6","[GL (20:0/22:0/22:4)] 1-(11Z-eicosenoyl)-2-docosanoyl-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012274",{"$nulls":5},"KORRFDUOBASUJO-VQAMGALJSA-N"]
[40300,1022.92414,"C67H122O6","[GL (20:2/22:0/22:0)] 1-(11Z,14Z-eicosadienoyl)-2,3-di-(13Z-docosenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012209",{"$nulls":5},"CCAPCPMRCZWVGW-MPSZHOFOSA-N"]
[40320,1024.93979,"C67H124O6","[GL (20:3/22:0/22:0)] 1-(8Z,11Z,14Z-eicosatrienoyl)-2,3-didocosanoyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012155",{"$nulls":5},"JXRLQWOQWIOKMR-AYDHTILZSA-N"]
[40325,1024.93979,"C67H124O6","[GL (21:0/21:0/22:3)] 1,2-diheneicosanoyl-3-(10Z,13Z,16Z-docosatrienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012344",{"$nulls":5},"PLRABIPYLJYPQZ-RBPWSQFCSA-N"]
[40346,1028.78329,"C69H104O6","[GL (22:3/22:6/22:6)] 1-(10Z,13Z,16Z-docosatrienoyl)-2,3-di-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012602",{"$nulls":5},"VLTLCHZTIFJBPF-SPLKRJAJSA-N"]
[40370,1030.98674,"C67H130O6","[GL (20:0/22:0/22:0)] 1-eicosanoyl-2,3-didocosanoyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011979",{"$nulls":5},"DGSARKDBJLXUMY-YBWOAVOSSA-N"]
[40391,1033.37617,"C39H70N7O17P3S","[FA (18:0)] Octadecanoyl-CoA",null,5,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty esters",null,null,"LMFA07050004",{"$nulls":5},"SIARJEKBADXQJG-WCKZRJDUSA-N"]
[40399,1034.83024,"C69H110O6","[GL (22:2/22:5/22:5)] 1-(13Z,16Z-docosadienoyl)-2,3-di-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012596",{"$nulls":5},"OEPAOCMIPWFVPX-ZQARKRTISA-N"]
[40420,1038.86154,"C69H114O6","[GL (22:3/22:2/22:5)] 1-(10Z,13Z,16Z-docosatrienoyl)-2-(13Z,16Z-docosadienoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012575",{"$nulls":5},"HBTFSJCKUUSFAL-JQZVBOFASA-N"]
[40456,1043.39691,"C41H72N7O16P3S","&Delta;5-eicosenoyl-CoA",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-8171"]
[40469,1044.47412,"C47H83O19P3","PIP2(20:4(5Z,8Z,11Z,14Z)/18:1(9Z))",null,5.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB10135",{"$nulls":4},"OYOHUHTZZDHFAS-JXNFWLHNSA-N"]
[40482,1044.90849,"C69H120O6","[GL (22:0/22:0/22:5)] 1,2-di-(13Z-docosenoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012538",{"$nulls":5},"WKLITDGZHMRYLJ-CHPUWRAYSA-N"]
[40514,1047.35545,"C39H68N7O18P3S","3-Oxostearoyl-CoA",{"$nulls":4},"KEGG_Metacyc_HMDB",null,null,"C16216",null,"HMDB06498","CPD-10260",null,50571,null,"LGOGWHDPDVAUNY-KBEKLFCESA-N"]
[40527,{"v":1048.5243,"d":"1048.52430"},"C54H80O20","Avenacin B-2",null,5.5,null,null,"KEGG",null,null,"C08927",{"$nulls":3},"90547-93-6",null,null,"RTMPAEPNXWUCGZ-ITFDNFFVSA-N"]
[40539,1049.68616,"C54H99NO18","Trihexosylceramide (d18:1/9Z-18:1)",null,5.5,null,null,"KEGG_HMDB",null,null,"C04737",null,"HMDB04878",{"$nulls":3},7135,"XRPQSEBNLXORQZ-LSUSWXEESA-N"]
[40564,{"v":1052.1073,"d":"1052.10730"},"C28H48N2O32S4","Keratan",{"$nulls":4},"KEGG_Metacyc_HMDB","Glycosaminoglycan degradation","tbr00531+C00573","C00573",null,"HMDB01165","KERATAN",{"$nulls":3},"KXCLCNHUUKTANI-RBIYJLQWSA-N"]
[40592,1059.01804,"C69H134O6","[GL (22:0/22:0/22:0)] 1,2,3-tridocosanoyl-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012338",{"$nulls":5},"DMBUODUULYCPAK-UHFFFAOYSA-N"]
[40609,1064.69714,"C54H100N2O18","Ganglioside GA2 (d18:1/16:0)",null,5.5,null,"Lipids: Gangliosides","KEGG_HMDB",null,null,"C06135",null,"HMDB04890",{"$nulls":3},7147,"FYUKXZXCRJNQJV-CITTUYONSA-N"]
[40618,1072.51172,"C54H72N8O15","Aeruginopeptin 917S-A",null,5.5,null,null,"KEGG_Metacyc",null,null,"C15748",null,null,"CPD-10387",{"$nulls":3},"GZJSMNOPCVUYFU-VWEGKJGISA-N"]
[40634,1081.37618,"C43H70N7O17P3S","(7Z,10Z,13Z,16Z)-Docosatetraenoyl-CoA",null,6.5,"TBR","Lipid Metabolism","KEGG","Biosynthesis of unsaturated fatty acids","tbr01040+C16170","C16170",{"$nulls":6},"LVXQCHCSSLFKLO-YAPRKGCOSA-N"]
[40657,1093.54576,"C55H83NO21","Avenacin A-1",null,5.5,null,null,"KEGG",null,null,"C08926",{"$nulls":3},"90547-90-3",2935,null,"SYXUBXTYGFJFEH-PFTGTSLFSA-N"]
[40679,1105.37618,"C45H70N7O17P3S","(2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexa-2,6,9,12,15,18-enoyl-CoA",null,6.5,null,null,"KEGG",null,null,"C16387",{"$nulls":6},"UYOKHWFEUAJFMG-GUAFGTFXSA-N"]
[40704,1120.54749,"C50H74N17O11S","Neuromedin C",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB13020",null,"81608-30-2",null,null,"RWBLWXCGQLZKLK-USVTTYPOSA-N"]
[40722,1129.71121,"C63H105NO12P2","N-Acetyl-D-glucosaminyldiphosphoundecaprenol",null,6,null,null,"KEGG_Metacyc",null,null,"C01289",null,null,"ACETYL-D-GLUCOSAMINYLDIPHOSPHO-UNDECAPRE",{"$nulls":3},"NEVJGTXBHJNFAZ-JXCMATCVSA-N"]
[40749,1149.35161,"C40H65N9O26P2","UDPMurAc(oyl-L-Ala-D-gamma-Glu-L-Lys-D-Ala-D-Ala)",null,null,"TBR","Glycan Biosynthesis and Metabolism","KEGG_Metacyc","Peptidoglycan biosynthesis","tbr00550+C04702","C04702",null,null,"C3",null,9841,null,"PFMVORMCVGOQKR-XNCOKRRHSA-N"]
[40767,1173.67712,"C56H87N17O11","Kinetensin",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB12988",null,"103131-69-7",null,null,"PANUJGMSOSQAAY-IHXGQVBNSA-N"]
[40774,1180.74451,"C59H108N2O21","Ganglioside GM3 (d18:0/18:1(11Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11917",{"$nulls":4},"HLDHEAYPJCILAP-QUWVWZRWSA-N"]
[40793,{"v":1189.4912,"d":"1189.49120"},"C48H86N7O19P3S","2-carboxyl-cerotoyl-CoA",null,6.5,null,null,"Metacyc",{"$nulls":5},"CPD1G-332",{"$nulls":3},"VUYDEKMWDHLSSI-RVNPWDOLSA-I"]
[40823,1215.43409,"C48H80N7O21P3S","3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-CoA",null,null,"TBR","Lipid Metabolism","KEGG_Metacyc_HMDB","Bile acid biosynthesis","tbr00120+C05450","C05450",null,"HMDB06890","CPD-7275",null,1691,null,"PXHZOQNODUPJKC-QVXJXFLKSA-N"]
[40844,1236.80701,"C63H116N2O21","Ganglioside GM3 (d18:0/22:1(13Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11921",{"$nulls":4},"GCOCNRSRHMEIET-WKGCZNSBSA-N"]
[40858,1254.62848,"C62H86N12O16","actinomycin",{"$nulls":4},"KEGG_Metacyc",null,null,"C01775",null,null,"ACTINOMYCIN","1402-38-6",null,null,"RJURFGZVJUQBHK-QHYAFWOASA-N"]
[40873,{"v":1278.854,"d":"1278.85400"},"C66H122N2O21","Ganglioside GM3 (d18:1/25:0)",null,6,null,"Lipids: Gangliosides","KEGG_HMDB",null,null,"C04730",null,"HMDB04852",{"$nulls":3},7111,"ASEFIJLVWPPUEV-IKCSAGMFSA-N"]
[40903,1310.84387,"C66H122N2O23","Tetrahexosylceramide(d18",null,5.5,null,null,"KEGG_HMDB",null,null,"C03272",null,"HMDB04963",{"$nulls":3},7216,"JQUHSPIEUIPQKK-LYASSRGASA-N"]
[40918,1324.88764,"C68H129N2O20P","tetraacyldisaccharide-4-phosphate",null,6,null,null,"Metacyc",{"$nulls":5},"CPD0-1280",{"$nulls":3},"IGOWJNMPZZWOER-MIQULRCFSA-L"]
[40929,{"v":1336.8595,"d":"1336.85950"},"C68H124N2O23","Ganglioside GA1 (d18:1/24:1(15Z))",null,5.5,null,"Lipids: Gangliosides","KEGG_HMDB",null,null,"C06136",null,"HMDB04906",{"$nulls":3},7162,"HVSCPOORNCFFOM-FLSKXLKNSA-N"]
[40963,1364.89075,"C70H128N2O23","Tetrahexosylceramide(d18",null,5.5,null,null,"KEGG_HMDB",null,null,"C03272",null,"HMDB04965",{"$nulls":3},7218,"LQOPAWJVWQZIIM-SDWDCSGWSA-N"]
[40968,1375.30483,"C60H63O37","Anemone blue anthocyanin 2",{"$nulls":4},"KEGG",null,null,"C12131",{"$nulls":6},"RXADHNKAOTUHDK-ORUAOTANSA-O"]
[40994,1424.32392,"C88H178NO9P","sn-Caldarchaeo-1-phosphoethanolamine",null,5.5,null,"Lipids: Glycerophospholipids","KEGG_Lipidmaps","Di-glycerol tetraether phospholipids (caldarchaeols)",null,"C13896","LMGP18000001",{"$nulls":5},"ZJNYDPNHEYDDCA-WXJHYWCZSA-N"]
[41013,1438.89124,"C72H130N2O26","Ganglioside GM2 (d18:0/22:1(13Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11902",{"$nulls":4},"YPROBZXERNOAOI-LKWXAOOESA-N"]
[41039,1463.36822,"C92H182O11","[GL] Calditoglycerocaldachaeol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Diradylglycerols",null,null,"LMGL02060006",{"$nulls":5},"IJPWROQOANOMJA-YXOGYJPTSA-N"]
[41058,1472.97217,"C83H142O17P2","CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/18:1(9Z)/16:1(9Z))",null,6,null,null,"HMDB",{"$nulls":4},"HMDB10294",{"$nulls":4},"WIHAJDMXLPZKNX-FTDMLRATSA-N"]
[41078,1483.05054,"C83H152O17P2","CL(20:1(11Z)/18:2(9Z,12Z)/18:1(9Z)/18:1(9Z))",null,6,null,null,"HMDB",{"$nulls":4},"HMDB10257",{"$nulls":4},"ZBMFOFOEGUDWMY-MAMJXIJSSA-N"]
[41103,1501.00354,"C85H146O17P2","CL(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/18:1(9Z)/18:1(9Z))",null,6,null,null,"HMDB",{"$nulls":4},"HMDB10275",{"$nulls":4},"QEYMIZCIDIABFJ-KWUGQCAJSA-N"]
[41108,1501.00354,"C85H146O17P2","CL(22:5(4Z,7Z,10Z,13Z,16Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(9Z))",null,6,null,null,"HMDB",{"$nulls":4},"HMDB10288",{"$nulls":4},"JNNDHTRZWPJCBR-XTQJTXJMSA-N"]
[41124,1518.95654,"C87H140O17P2","CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z)/18:3(9Z,12Z,15Z)/18:2(9Z,12Z))",null,6,null,null,"HMDB",{"$nulls":4},"HMDB10309",{"$nulls":4},"NSNTZLQFLUAGLP-YXPBAGPRSA-N"]
[41125,1518.95654,"C87H140O17P2","CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)/18:3(6Z,9Z,12Z)/18:2(9Z,12Z))",null,6,null,null,"HMDB",{"$nulls":4},"HMDB10310",{"$nulls":4},"DCBMWSYEFDFYQK-SEBQPIBOSA-N"]
[41126,1518.95654,"C87H140O17P2","CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)/18:2(9Z,12Z))",null,6,null,null,"HMDB",{"$nulls":4},"HMDB10311",{"$nulls":4},"LOZMAZMZCODBRM-AIQYJGIWSA-N"]
[41127,1520.36977,"C72H71N8O23Cl3","Chlorobiphenyl-desleucyl-vancomycin",{"$nulls":4},"KEGG",null,null,"C12036",{"$nulls":6},"AAPHCFFPXJQKHX-XDMXBEBWSA-N"]
[41128,1520.97217,"C87H142O17P2","CL(18:2(9Z,12Z)/18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",null,6,null,null,"HMDB",{"$nulls":4},"HMDB10250",{"$nulls":4},"YAFUBRKZBHXFPH-VVULYEAOSA-N"]
[41129,1520.97217,"C87H142O17P2","CL(18:2(9Z,12Z)/18:2(9Z,12Z)/20:4(8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",null,6,null,null,"HMDB",{"$nulls":4},"HMDB10251",{"$nulls":4},"VWMKQZASGVFYFJ-MFBHHZTDSA-N"]
[41130,1520.97217,"C87H142O17P2","CL(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))",null,6,null,null,"HMDB",{"$nulls":4},"HMDB10252",{"$nulls":4},"MEFSWTNMBRIQIW-MDJPGEHNSA-N"]
[41131,1520.97217,"C87H142O17P2","CL(18:2(9Z,12Z)/20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z))",null,6,null,null,"HMDB",{"$nulls":4},"HMDB10253",{"$nulls":4},"OWQJOQOHTKOXGF-BNBKQGQISA-N"]
[41132,1521.30557,"C89H182O13P2","[GP (2:0/2:0)] sn-2,3-di-O-phytanyl-1-phosphoglycerol-3-phospho-sn-2,3-di-O-phytanylglycerol",null,5.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoglycerophosphoglycerols",null,null,"LMGP12130001",{"$nulls":5},"SQGBWVNCNCINNV-SQTDDYATSA-N"]
[41133,1522.98792,"C87H144O17P2","CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:2(9Z,12Z))",null,6,null,null,"HMDB",{"$nulls":4},"HMDB10304",{"$nulls":4},"PXPMRZDBYGENNU-PJYLEWMYSA-N"]
[41134,1522.98792,"C87H144O17P2","CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z))",null,6,null,null,"HMDB",{"$nulls":4},"HMDB10307",{"$nulls":4},"JCRFAIFJPYEADB-HBEVCSDUSA-N"]
[41135,1524.68933,"C72H100N16O17S2","Somatostatin fragment 3-14",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB13071"]
[41136,1525.00354,"C87H146O17P2","CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z))",null,6,null,null,"HMDB",{"$nulls":4},"HMDB10301",{"$nulls":4},"LTELMYPLANFZNZ-VGCMBHJVSA-N"]
[41137,1525.00354,"C87H146O17P2","CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:1(11Z))",null,6,null,null,"HMDB",{"$nulls":4},"HMDB10302",{"$nulls":4},"OEMLGHWAQMIXLT-PUXJGLRPSA-N"]
[41138,1525.00354,"C87H146O17P2","CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:1(9Z))",null,6,null,null,"HMDB",{"$nulls":4},"HMDB10303",{"$nulls":4},"AATWTNOOBNQPDE-PHMOUILTSA-N"]
[41139,1525.00354,"C87H146O17P2","CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/18:1(11Z))",null,6,null,null,"HMDB",{"$nulls":4},"HMDB10305",{"$nulls":4},"TZVVYESWDWZTNA-LFKAOUMKSA-N"]
[41140,1525.00354,"C87H146O17P2","CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/18:1(9Z))",null,6,null,null,"HMDB",{"$nulls":4},"HMDB10306",{"$nulls":4},"YQOJRIUFINKJSK-LHOORXMWSA-N"]
[41141,1525.63538,"C56H103N9O39","Chitosan",{"$nulls":3},"Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Aminosugars metabolism","tbr00520+C00734","C00734",null,"HMDB03404","Chitosan",{"$nulls":3},"RQFQJYYMBWVMQG-IXDPLRRUSA-N"]
[41142,1525.88684,"C74H131N3O29","Ganglioside GD3 (d18:1/22:1(13Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11873",{"$nulls":4},"QHKHVYBGQIJZGK-RWKIXOIESA-N"]
[41143,1527.90247,"C74H133N3O29","Ganglioside GD3 (d18:1/22:0)",null,6,null,"Lipids: Gangliosides","KEGG_HMDB",null,null,"C06133",null,"HMDB04916",{"$nulls":4},"AAYRYMHCWIZRLA-ZXTXMZCWSA-N"]
[41144,1527.90247,"C74H133N3O29","Ganglioside GD3 (d18:0/22:1(13Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11864",{"$nulls":4},"VYCIXQWAQVMVFD-CLEAUHBHSA-N"]
[41145,1529.91809,"C74H135N3O29","Ganglioside GD3 (d18:0/22:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11863",{"$nulls":4},"RBGHSEPWFCKRML-WJTIAGGISA-N"]
[41146,1531.81216,"C76H127NO26P2","&beta;-D-Galf-(1->5)-&beta;-D-Galf-rhamnosyl-N-acetyl-glucosaminyl-decaprenyl diphosphate",null,6,null,null,"Metacyc",{"$nulls":5},"CPD-12030"]
[41147,1532.21479,"C42H70N14O32P6S2","CoA-disulfide",{"$nulls":4},"KEGG_Metacyc",null,null,"C02015",null,null,"CPD-317",{"$nulls":3},"YAISMNQCMHVVLO-DZZFYMDTSA-N"]
[41148,{"v":1533.8543,"d":"1533.85430"},"C79H129N3O22P2","undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate-4-acetamido-4,6-dideoxy-D-galactose pyrophosphate",null,6,null,null,"Metacyc","enterobacterial common antigen biosynthesis",{"$nulls":4},"C55-PP-GLCNAC-MANNACA-FUC4NAC",{"$nulls":3},"PSONHUYFSWYIME-QSIPGKSISA-K"]
[41149,{"v":1533.8543,"d":"1533.85430"},"C79H129N3O22P2","UndecaprenylN-acetyl-glucosaminyl-N-acetyl-mannosaminuronate-4-acetamido-4-6-dideoxy-D-galactosepyrophosphate",null,6,null,null,"HMDB",{"$nulls":4},"HMDB12307",{"$nulls":4},"PSONHUYFSWYIME-JNYPHZTQSA-N"]
[41150,1539.72251,"C64H121N2O35P2","[GP] EtN-P-6Manalpha1-2Manalpha1-6Manalpha1-4GlcNalpha1-6GPIns(14:0/14:0)",null,5.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoinositolglycans",null,null,"LMGP15010001"]
[41151,1541.91809,"C75H135N3O29","Ganglioside GD3 (d18:1/23:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11874",{"$nulls":4},"QUCPMLOYERROQK-CVVUKGOZSA-N"]
[41152,1542.86572,"C74H130N2O31","Ganglioside GM1 (d18:1/18:1(11Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11891",{"$nulls":4},"CDOUYQKOBIMCFX-HVEBLTMNSA-N"]
[41153,1543.86096,"C73H129N3O31","Ganglioside GM1 (18:1/9Z-18:1)",null,6,null,"Lipids: Gangliosides","KEGG_HMDB",null,null,"C04911",null,"HMDB04854",{"$nulls":4},"GKNKBTFUDIUEPH-DAJNGDRVSA-N"]
[41154,1543.93372,"C75H137N3O29","Ganglioside GD3 (d18:0/23:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11865",{"$nulls":4},"KWLWYAAEODHDNR-MBUIKIGFSA-N"]
[41155,1544.88135,"C74H132N2O31","Ganglioside GM1 (d18:0/18:1(11Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11879",{"$nulls":4},"HQUWRBHYIVPMNV-RURNQKENSA-N"]
[41156,1544.88135,"C74H132N2O31","Ganglioside GM1 (d18:0/18:1(9Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11880",{"$nulls":4},"ZNPJNAAOASHFPP-GUCMKNQKSA-N"]
[41157,1544.97217,"C89H142O17P2","CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/18:2(9Z,12Z))",null,6,null,null,"HMDB",{"$nulls":4},"HMDB10312",{"$nulls":4},"KRRKIACLRUPTQQ-DAVXZDAPSA-N"]
[41158,1545.87671,"C73H131N3O31","Ganglioside GM1 (18:1/18:0)",null,6,null,"Lipids: Gangliosides","KEGG_HMDB",null,null,"C04911",null,"HMDB04856",{"$nulls":4},"QPJBWNIQKHGLAU-CASQIDLISA-N"]
[41159,{"v":1546.8971,"d":"1546.89710"},"C74H134N2O31","Ganglioside GM1 (d18:0/18:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11878",{"$nulls":4},"LKWJIDDAHYFIDX-SATSCFEWSA-N"]
[41160,1552.85352,"C69H114N23O16S","Apelin-13",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB12894"]
[41161,1553.91809,"C76H135N3O29","Ganglioside GD3 (d18:1/24:1(15Z))",null,6,null,"Lipids: Gangliosides","KEGG_HMDB",null,null,"C06133",null,"HMDB04917",{"$nulls":4},"KTMUAIZWYIXNJC-SQRFQOARSA-N"]
[41162,1553.91809,"C76H135N3O29","Ganglioside GD3 (d18:0/24:1(15Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11867",{"$nulls":4},"KTMUAIZWYIXNJC-FEQPGQPFSA-N"]
[41163,1555.93372,"C76H137N3O29","Ganglioside GD3 (d18:1/24:0)",null,6,null,"Lipids: Gangliosides","KEGG_HMDB",null,null,"C06133",null,"HMDB04920",{"$nulls":4},"SBFBJTPSDBNJKB-YDWOKLQZSA-N"]
[41164,1557.94946,"C76H139N3O29","Ganglioside GD3 (d18:0/24:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11866",{"$nulls":4},"QXBYEMDRSHMHKK-SDIBTWRZSA-N"]
[41165,1558.98973,"C78H148N2O24P2","[SL] Bordetella pertussis lipid A",null,6,null,"Lipids: Saccharolipids","Lipidmaps","Acylaminosugars",null,null,"LMSL01050001",{"$nulls":5},"DHSXJMRVJPCQHY-GMAIUFEFSA-N"]
[41166,1562.35202,"C72H68N8O28Cl2","Teicoplanin A3-1",{"$nulls":4},"KEGG",null,null,"C13613",{"$nulls":3},"93616-27-4",null,null,"SUFIXUDUKRJOBH-JSMFNTJWSA-N"]
[41167,1562.57171,"C59H98N6O42","N4-{N-acetyl-&beta;-D-glucosaminyl-(1,2)-&alpha;-D-mannosyl-(1,3)-[N-acetyl-&beta;-D-glucosaminyl-(1,2)-&alpha;-D-mannosyl-(1,6)]-[&beta;-D-xylosyl-(1,2)]-&beta;-D-mannosyl-(1",{"$nulls":4},"Metacyc",{"$nulls":5},"N4-N-ACETYL-BETA-D-GLUCOSAMINYL-X"]
[41168,1565.44058,"C73H81O38","Wedding Bells Anthocyanin",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-7841",{"$nulls":3},"UDJHLLZYOGNRKW-YABVONNZSA-N"]
[41169,1569.94946,"C77H139N3O29","Ganglioside GD3 (d18:1/25:0)",null,6,null,"Lipids: Gangliosides","KEGG_HMDB",null,null,"C06133",null,"HMDB04921",{"$nulls":4},"JPESBGCWGOEENH-WVACAQQXSA-N"]
[41170,1571.96509,"C77H141N3O29","Ganglioside GD3 (d18:0/25:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11868",{"$nulls":4},"GFTUPVKKWGGVQG-IEFFFGRCSA-N"]
[41171,1572.90149,"C74H118N21O17","Dynorphin B",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB12938",null,"85006-82-2"]
[41172,1573.90796,"C75H135N3O31","Ganglioside GM1 (18:1/20:0)",null,6,null,"Lipids: Gangliosides","KEGG_HMDB",null,null,"C04911",null,"HMDB04857",{"$nulls":4},"OBQWPWBDUBYLGY-ABLKESOMSA-N"]
[41173,1574.92835,"C76H138N2O31","Ganglioside GM1 (d18:0/20:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11881",{"$nulls":4},"VEJUBWNJMJQFNN-KFTCUWJOSA-N"]
[41174,1576.58736,"C60H100N6O42","N(4)-{N-acetyl-&beta;-D-glucosaminyl-(1,2)-&alpha;-D-mannosyl-(1,3)-[N-acetyl-&beta;-D-glucosaminyl-(1,2)-&alpha;-D-mannosyl-(1,6)]-&beta;-D-mannosyl-(1,4)-N-acetyl-&beta;-D-glucosaminyl-(1,4)-",{"$nulls":4},"Metacyc",{"$nulls":5},"N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F"]
[41175,1576.58736,"C60H100N6O42","N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F6",{"$nulls":4},"Metacyc",{"$nulls":5},"N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F6"]
[41176,1577.39991,"C97H188O14","trehalose-cis-methoxy-mono-mycolate",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD1G-1345",{"$nulls":3},"BRQKYADGWZGFAR-MLSOSKJMSA-N"]
[41177,1578.65833,"C72H100CoN18O17P","Adenosylcobalamin",{"$nulls":4},"KEGG_Metacyc_HMDB","Porphyrin and chlorophyll metabolism","tbr00860+C00194","C00194",null,"HMDB02086","ADENOSYLCOBALAMIN","13870-90-1",18408,null,"ZIHHMGTYZOSFRC-QRVZQHAISA-L"]
[41178,1581.94946,"C78H139N3O29","Ganglioside GD3 (d18:1/26:1(17Z))",null,6,null,"Lipids: Gangliosides","KEGG_HMDB",null,null,"C06133",null,"HMDB04918",{"$nulls":4},"ODLSIOMURUFLJN-GBRMOPPMSA-N"]
[41179,1582.64536,"C69H107N4O35P","Flavomycin",{"$nulls":4},"KEGG",null,null,"C06765",{"$nulls":3},"11015-37-5",5075,null,"PERZMHJGZKHNGU-JGYWJTCASA-N"]
[41180,1583.96509,"C78H141N3O29","Ganglioside GD3 (d18:1/26:0)",null,6,null,"Lipids: Gangliosides","KEGG_HMDB",null,null,"C06133",null,"HMDB04919",{"$nulls":4},"CTPKIDADPPAIDC-ISHKEEEQSA-N"]
[41181,1583.96509,"C78H141N3O29","Ganglioside GD3 (d18:0/26:1(17Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11870",{"$nulls":4},"RLGJVAZDMCWWFW-HZNTWLJNSA-N"]
[41182,1585.94434,"C77H139N3O30","N-GlycoloylgangliosideGM1",null,6,null,null,"KEGG_HMDB",null,null,"C01808",null,"HMDB00809",{"$nulls":4},"WHRNXVBQVRYAKH-MBNVEIDWSA-N"]
[41183,1585.98071,"C78H143N3O29","Ganglioside GD3 (d18:0/26:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11869",{"$nulls":4},"MKMIFQBALFONLU-QGFHEIRUSA-N"]
[41184,1589.39991,"C98H188O14","trehalose-cis-keto-mono-mycolate",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD1G-1353",{"$nulls":3},"WPVQFTORCFMMCP-KNZNEKPFSA-N"]
[41185,1590.52484,"C73H88N10O26Cl2","Chloroeremomycin",{"$nulls":3},"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG","Biosynthesis of vancomycin group antibiotics","tbr01055+C12014","C12014",{"$nulls":6},"XJHXLMVKYIVZTE-LOALFDMRSA-N"]
[41186,1590.82532,"C72H126N4O34","Ganglioside GD2 (d18:1/12:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB04923",{"$nulls":4},"QKPAJXFOKUIAMW-VLNSZMGOSA-N"]
[41187,1590.94708,"C76H140N3O31","[SP] Galb1-3GalNAcb1-4(NeuAca2-3)Galb1-4Glcb-Cer(d18:1/18:0)",null,5.2,null,"Lipids: Sphingolipids","Lipidmaps","Acidic glycosphingolipids",null,null,"LMSP0601AP02",{"$nulls":5},"QPJBWNIQKHGLAU-KGPXMJQSSA-N"]
[41188,1591.41556,"C98H190O14","trehalose-trans-methoxy-mono-mycolate",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD1G-1346",{"$nulls":3},"QUTGGSKVEZYWSB-JHPDOAQYSA-N"]
[41189,{"v":1591.8457,"d":"1591.84570"},"C73H129N3O34","Ganglioside GD2 (d18:0/12:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11837",{"$nulls":4},"YNPLOSSKCHAKSS-MCGZHNOCSA-N"]
[41190,1595.45115,"C74H83O39","Heavenly Blue Antocyanin",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-7840",{"$nulls":3},"OZQMFMQUMQOXKG-XPMUMAHNSA-N"]
[41191,{"v":1596.661,"d":"1596.66100"},"C70H109N4O35P","moenomycin",{"$nulls":4},"Metacyc",{"$nulls":5},"MOENOMYCIN",{"$nulls":3},"FUIOWSNNCWZETH-NAMXWVJMSA-L"]
[41192,1598.92835,"C78H138N2O31","Ganglioside GM1 (d18:1/22:1(13Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11892",{"$nulls":4},"RAJRIARULFTNFT-KZAMFZMMSA-N"]
[41193,1600.94397,"C78H140N2O31","Ganglioside GM1 (d18:0/22:1(13Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11883",{"$nulls":4},"BLDSLDDNHGRSQF-LJUUXLTOSA-N"]
[41194,1600.94411,"C83H138N6O20P2","N-acetylmuramoyl-L-alanyl-&gamma;-D-glutamyl-L-lysyl- D-alanyl-diphosphoundecaprenol",null,6.5,null,null,"Metacyc",{"$nulls":5},"CPD-12303"]
[41195,1601.93921,"C77H139N3O31","Ganglioside GM1 (18:1/22:0)",null,6,null,"Lipids: Gangliosides","KEGG_HMDB",null,null,"C04911",null,"HMDB04858",{"$nulls":4},"JAHOWBLJDGAXHZ-BKUPIOQXSA-N"]
[41196,1602.95972,"C78H142N2O31","Ganglioside GM1 (d18:0/22:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11882",{"$nulls":4},"MOJACMPNEYDDTM-LSSJRQBPSA-N"]
[41197,1603.21313,"C89H172N2O17P2","[GP (22:0/22:0/22:0/14:0/-1:0)] 1'-[1,2-di-(13Z-docosenoyl)-sn-glycero-3-phospho],3'-[1-(13Z-docosenoyl),2-(9Z-tetradecenoyl)-sn-glycero-3-phospho]-rac-glycerol (Di-ammonium salt)",null,5.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoglycerophosphoglycerols",null,null,"LMGP12010005",{"$nulls":5},"SSQBPACLBYSJAB-NVESVOSSSA-N"]
[41198,1603.41556,"C99H190O14","trehalose-trans-keto-mono-mycolate",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD1G-1354",{"$nulls":3},"JEHYMNHQKPMXMZ-WQPWBSSJSA-N"]
[41199,1604.38731,"C94H190NO15P","sn-Caldito-1-phosphoethanolamine",null,5.5,null,"Lipids: Glycerophospholipids","KEGG_Lipidmaps","Glycerol-nonitol tetraether phospholipids",null,"C13897","LMGP19000001",{"$nulls":5},"ZRYNJPRVBZUGKC-ZNHLJHKNSA-N"]
[41200,1614.95972,"C79H142N2O31","Ganglioside GM1 (d18:1/23:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11893",{"$nulls":4},"RLQDORSASYKBNB-UYMLUDJXSA-N"]
[41201,1615.05233,"C82H156N2O24P2","lipid IVB",null,6,null,null,"Metacyc",{"$nulls":5},"CPD0-1281",{"$nulls":3},"XWVMRMCVAPUFAU-KZOCSRIOSA-J"]
[41202,1616.97534,"C79H144N2O31","Ganglioside GM1 (d18:0/23:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11884",{"$nulls":4},"AHNDRCGVVOSSOL-NCTVWYLDSA-N"]
[41203,1617.86145,"C75H131N3O34","Ganglioside GD2 (d18:1/14:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11852",{"$nulls":4},"IJBAVPGSRQVGSP-CZJCYRIYSA-N"]
[41204,1619.71037,"C72H101N17O26","Daptomycin",{"$nulls":3},"Xenobiotics Drugs etc","KEGG",null,null,"C12013",{"$nulls":3},"103060-53-3",29570,null,"DOAKLVKFURWEDJ-OFNKPWESSA-N"]
[41205,1619.87708,"C75H133N3O34","Ganglioside GD2 (d18:0/14:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11838",{"$nulls":4},"IFPJXMWRAFYACI-JKTSABFLSA-N"]
[41206,1624.91227,"C76H142N2O30P2","3-Deoxy-D-manno-octulosonyl-lipid IV(A)",null,6,"TBR","Glycan Biosynthesis and Metabolism","KEGG_Metacyc","Lipopolysaccharide biosynthesis","tbr00540+C06024","C06024",null,null,"KDO-LIPID-IVA",{"$nulls":3},"GPNCBCJEDRRCDW-PUPSTEPBSA-N"]
[41207,1625.42104,"C98H192O16","[GL] GlcBeta1-6GlcBeta-Caldarchaeol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Diradylglycerols",null,null,"LMGL02060005",{"$nulls":5},"CRTNZTPGZOLYIO-HRTFLUJMSA-N"]
[41208,1625.42104,"C98H192O16","Gentiobiosyl-caldarchaeol",null,5.5,null,null,"KEGG",null,null,"C13874",{"$nulls":6},"CRTNZTPGZOLYIO-UAVYQUDZSA-N"]
[41209,1627.95496,"C79H141N3O31","Ganglioside GM1 (d18:1/24:1(15Z))",null,6,null,"Lipids: Gangliosides","KEGG_HMDB",null,null,"C04911",null,"HMDB04859",{"$nulls":4},"LBZARWBJHQZHMC-FYWSBHPVSA-N"]
[41210,1628.97534,"C80H144N2O31","Ganglioside GM1 (d18:0/24:1(15Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11886",{"$nulls":4},"ZLQMCZZNFCBIAG-PRPLCOCJSA-N"]
[41211,1629.50658,"C70H97NO38Cl2","Everninomycin",null,7.5,null,null,"KEGG",null,null,"C12050",{"$nulls":3},"53024-98-9",null,null,"UPADRKHAIMTUCC-JBNGTWNESA-N"]
[41212,1629.97058,"C79H143N3O31","Ganglioside GM1 (d18:1/24:0)",null,6,null,"Lipids: Gangliosides","KEGG_HMDB",null,null,"C04911",null,"HMDB04863",{"$nulls":4},"BQYSWDAYQYMAJC-PNOBQOFGSA-N"]
[41213,1630.99097,"C80H146N2O31","Ganglioside GM1 (d18:0/24:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11885",{"$nulls":4},"SZZMNTYKRBDYBV-SGZBOYEWSA-N"]
[41214,1634.64026,"C72H104CoN16O20PS","Glutathionylcobalamin",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB02202",{"$nulls":4},"XRMSTELCCMHQSA-UHFFFAOYSA-K"]
[41215,1638.53882,"C60H102O51","1-4-b-D-Mannan",{"$nulls":4},"KEGG_HMDB","Fructose and mannose metabolism","tbr00051+C02492","C02492",null,"HMDB06798",{"$nulls":4},"RJQKKZNUWRIHCS-YDPWGIMBSA-N"]
[41216,1638.53882,"C60H102O51","Maltodecaose",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB12999",null,"37331-89-8"]
[41217,1641.88532,"C83H137NO27P2","galactofuranosyl-glucosyl-O-acetyl-rhamanosyl-N-acetylglucosamyl-undecaprenyl diphosphate",null,6,null,null,"Metacyc",{"$nulls":5},"CPD0-2219"]
[41218,1643.98621,"C80H145N3O31","Ganglioside GM1 (d18:1/25:0)",null,6,null,"Lipids: Gangliosides","KEGG_HMDB",null,null,"C04911",null,"HMDB04865",{"$nulls":4},"CCGHVWKRRBLSGJ-OHTMIQAHSA-N"]
[41219,1645.00659,"C81H148N2O31","Ganglioside GM1 (d18:0/25:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11887",{"$nulls":4},"NSTGRSBQZBUCHF-PXIOBHTASA-N"]
[41220,1646.88794,"C76H134N4O34","Ganglioside GD2 (d18:1/16:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB04925",{"$nulls":4},"PVPNRXLHVQWWDR-FGFTZXMBSA-N"]
[41221,1647.46949,"C79H84N9O24Cl3","Chlorobiphenyl-vancomycin",{"$nulls":4},"KEGG",null,null,"C12035",{"$nulls":6},"NUGCUVZKRIIKBF-CZABSZFKSA-N"]
[41222,1647.90833,"C77H137N3O34","Ganglioside GD2 (d18:0/16:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11839",{"$nulls":4},"QDJQSTKZDSYFJU-XJEJUHBWSA-N"]
[41223,1647.90846,"C82H135N7O23P2","N-acetylmuramoyl-pentapeptide-diphospho-decaprenol",null,6.5,null,null,"Metacyc",{"$nulls":5},"CPD-11997"]
[41224,1652.74793,"C77H108N18O19S2","Somatostatin",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB13072"]
[41225,1654.57141,"C62H102N4O47","Disialyllacto-N-hexaoseII",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB06680",{"$nulls":4},"DUVKOIQTTLSEBM-UHFFFAOYSA-N"]
[41226,1654.57141,"C62H102N4O47","Disialyllacto-N-hexaoseI",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB06681",{"$nulls":4},"UUZWLWYXBNTJDG-UHFFFAOYSA-N"]
[41227,1655.98621,"C81H145N3O31","Ganglioside GM1 (d18:1/26:1(17Z)))",null,6,null,"Lipids: Gangliosides","KEGG_HMDB",null,null,"C04911",null,"HMDB04860",{"$nulls":4},"LWKAIUDCOYXKLE-WCAQUBLLSA-N"]
[41228,1657.00659,"C82H148N2O31","Ganglioside GM1 (d18:0/26:1(17Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11889",{"$nulls":4},"BCVQKPMDIRSNIV-NRKYKQDBSA-N"]
[41229,1657.36624,"C97H189O17P","6-O-cis-methoxy-mycolyl-trehalose-6-phosphate",null,6,null,null,"Metacyc",{"$nulls":5},"CPD1G-771",{"$nulls":3},"NYSGJFYKJQFMRN-MLSOSKJMSA-L"]
[41230,1658.00183,"C81H147N3O31","Ganglioside GM1 (d18:1/26:0)",null,6,null,"Lipids: Gangliosides","KEGG_HMDB",null,null,"C04911",null,"HMDB04861",{"$nulls":4},"OYSKYJRTPJECNK-LESCRFLNSA-N"]
[41231,1658.62523,"C72H102CoN18O20P2","adenosylcobalamin-5'-phosphate",{"$nulls":4},"Metacyc",{"$nulls":5},"ADENOSYLCOBALAMIN-5-P",null,49100,null,"ZKESCEDFYCGFMC-OUCXYWSSSA-L"]
[41232,1659.02222,"C82H150N2O31","Ganglioside GM1 (d18:0/26:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11888",{"$nulls":4},"WTCYFYWRTROONN-JKMLABJVSA-N"]
[41233,1663.49236,"C72H85N19O18S5","Thiostrepton",{"$nulls":3},"Xenobiotics Drugs etc","KEGG",null,null,"C12054",{"$nulls":3},"1393-48-2",null,null,"NSFFHOGKXHRQEW-BBLSKFGHSA-N"]
[41234,1663.58969,"C68H97CoN21O21P2","Adenosylcobinamide-GDP",{"$nulls":4},"KEGG_Metacyc_HMDB","Porphyrin and chlorophyll metabolism","tbr00860+C06510","C06510",null,"HMDB12185","ADENOSYLCOBINAMIDE-GDP",{"$nulls":3},"IQTYKHRKNGVJEO-KTPDRMMFSA-M"]
[41235,1669.36624,"C98H189O17P","6-O-cis-keto-mycolyl-trehalose-6-phosphate",null,6,null,null,"Metacyc",{"$nulls":5},"CPD1G-773",{"$nulls":3},"ZLTUMIJWNAQHQS-KNZNEKPFSA-L"]
[41236,1671.38189,"C98H191O17P","6-O-trans-methoxy-mycolyl-trehalose-6-phosphate",null,6,null,null,"Metacyc",{"$nulls":5},"CPD1G-772",{"$nulls":3},"ZVIZYPWUGAULPB-JHPDOAQYSA-L"]
[41237,1671.90833,"C79H137N3O34","Ganglioside GD2 (d18:1/18:1(11Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11853",{"$nulls":4},"RGJYAXNXZYDRCC-BKCQNFCASA-N"]
[41239,1671.98123,"C86H143N7O21P2","MurAc(oyl-L-Ala-D-gamma-Glu-L-Lys-D-Ala-D-Ala)-diphospho- undecaprenol",null,6.5,"TBR","Glycan Biosynthesis and Metabolism","KEGG","Peptidoglycan biosynthesis","tbr00550+C04851","C04851",{"$nulls":6},"SULOOAFLXMQJSF-OGDYFQGPSA-N"]
[41238,1671.98123,"C86H143N7O21P2","Undecaprenyl-diphospho-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl- D-alanyl-D-alanine",null,6.5,null,"Glycan Biosynthesis and Metabolism","KEGG_Metacyc","Peptidoglycan biosynthesis","tbr00550+C05888","C05888",null,null,"C4"]
[41240,1672.90356,"C78H136N4O34","Ganglioside GD2 (d18:1/9Z-18:1)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB04924",{"$nulls":4},"RXBMZCCWNCEMOZ-OAHXMVABSA-N"]
[41241,1673.92395,"C79H139N3O34","Ganglioside GD2 (d18:0/18:1(11Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11841",{"$nulls":4},"VBTPKXQYEBXZMD-MJMAXXFCSA-N"]
[41242,1673.92395,"C79H139N3O34","Ganglioside GD2 (d18:0/18:1(9Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11842",{"$nulls":4},"KNIOCQLMLRIYJR-VKWFITFMSA-N"]
[41243,1674.91919,"C78H138N4O34","Ganglioside GD2 (d18:1/18:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB04926",{"$nulls":4},"CXQCLLQQYTUUKJ-TUFDDUSQSA-N"]
[41244,1675.11926,"C96H160N2O17P2","(N-Acetylglucosaminyl)2-diphosphodolichol",null,6,"Trypanocyc",null,"KEGG_Metacyc_HMDB","dolichyl-diphosphooligosaccharide biosynthesis",null,"C04537",null,"HMDB12126","NN-DIACETYLCHITOBIOSYLDIPHOSPHODOLICHO",{"$nulls":3},"AGKFOAYTTMSUFA-AYIKJQCISA-N"]
[41245,{"v":1675.9397,"d":"1675.93970"},"C79H141N3O34","Ganglioside GD2 (d18:0/18:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11840",{"$nulls":4},"CYANFPFNQFQCDV-XEVAWAFOSA-N"]
[41246,1678.84143,"C75H130N4O37","Ganglioside GT3 (d18:1/12:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12067",{"$nulls":4},"LQOOKDUBWRBVMT-SPSRRPSGSA-N"]
[41247,1680.85706,"C75H132N4O37","Ganglioside GT3 (d18:0/12:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12052",{"$nulls":4},"ORLGLWLISKUEHS-JMNXZLRVSA-N"]
[41248,1682.67818,"C68H106N12O37","two disacharide linked murein units, tripeptide crosslinked tripeptide (A2pm->A2pm) (middle of chain)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2277"]
[41249,1683.38189,"C99H191O17P","6-O-trans-keto-mycolyl-trehalose-6-phosphate",null,6,null,null,"Metacyc",{"$nulls":5},"CPD1G-774",{"$nulls":3},"ZHIDEIOLLLDUEB-WQPWBSSJSA-L"]
[41250,1687.30703,"C95H184N2O17P2","[GP (24:0/24:0/24:0/14:0/-1:0)] 1'-[1,2-di-(15Z-tetracosenoyl)-sn-glycero-3-phospho],3'-[1-(15Z-tetracosenoyl),2-(9Z-tetradecenoyl)-sn-glycero-3-phospho]-rac-glycerol(Di-ammonium salt)",null,5.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoglycerophosphoglycerols",null,null,"LMGP12010002",{"$nulls":5},"DCULJINPBOSNAM-RZXPXTDASA-N"]
[41251,1693.86498,"C82H137NO31P2","&beta;-D-Galf-(1->6)-&beta;-D-Galf-(1->5)-&beta;-D-Galf-rhamnosyl-N-acetyl-glucosaminyl-decaprenyl diphosphate",null,6,null,null,"Metacyc",{"$nulls":5},"CPD-12031"]
[41252,1700.68875,"C68H108N12O38","two linked disacharide tripeptide murein units (uncrosslinked, middle of chain)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2272"]
[41253,1702.95056,"C80H142N4O34","Ganglioside GD2 (d18:1/20:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB04927",{"$nulls":4},"ONUDHQSSNJFFIP-LLXXMCGDSA-N"]
[41254,1703.97095,"C81H145N3O34","Ganglioside GD2 (d18:0/20:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11843",{"$nulls":4},"QIQWEXHGZGTMKA-TZGOIINRSA-N"]
[41255,1704.87859,"C76H143N2O33P3","phospho-(KDO)-lipid IVA",null,6,null,null,"Metacyc",{"$nulls":5},"CPD-12286"]
[41256,1706.87268,"C77H134N4O37","Ganglioside GT3 (d18:1/14:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12068",{"$nulls":4},"GERUQPAWBZCUTA-VZAXZDPISA-N"]
[41257,1708.88831,"C77H136N4O37","Ganglioside GT3 (d18:0/14:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12053",{"$nulls":4},"WEDQXORSDFFRHR-RBXQFDIUSA-N"]
[41258,1715.97106,"C87H143N7O23P2","Undecaprenyl-diphospho-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso- 2,6-diaminopimeloyl-D-alanyl-D-alanine",null,6.5,"Trypanocyc","Glycan Biosynthesis and Metabolism","KEGG_Metacyc","Peptidoglycan biosynthesis","tbr00550+C05897","C05897",null,null,"C5",{"$nulls":3},"PNWZQTONLRRPST-KLDRQJOASA-N"]
[41259,1727.97095,"C83H145N3O34","Ganglioside GD2 (d18:1/22:1(13Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11854",{"$nulls":4},"YRIKHHLTFIRSIW-XRNIVRIJSA-N"]
[41260,1729.98657,"C83H147N3O34","Ganglioside GD2 (d18:0/22:1(13Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11845",{"$nulls":4},"DXZHLPKVCKQYCW-OROLEFOESA-N"]
[41261,1730.39599,"C90H74O36","[Epicatechin-(4beta->8)]5-epicatechin",null,5.5,null,null,"KEGG",null,null,"C10222",{"$nulls":3},"88847-05-6",null,null,"UUOWTYGESRVWCF-WKWFDMPLSA-N"]
[41262,1730.98181,"C82H146N4O34","Ganglioside GD2 (d18:1/22:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB04928",{"$nulls":4},"VFVUMOKIAXYQDI-RXHGTRNZSA-N"]
[41263,{"v":1732.0022,"d":"1732.00220"},"C83H149N3O34","Ganglioside GD2 (d18:0/22:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11844",{"$nulls":4},"VSJYTQQHASEDGJ-KRTQJTBRSA-N"]
[41264,1733.20996,"C95H168N4O23","Lacto-N-decaose",null,5.5,null,null,"HMDB",{"$nulls":4},"HMDB06650",{"$nulls":4},"SJQVFWDWZSSQJI-RIIJGTCGSA-N"]
[41265,1734.90393,"C79H138N4O37","Ganglioside GT3 (d18:1/16:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12069",{"$nulls":4},"PAPKCVKEZBFVFL-BBAOINFDSA-N"]
[41266,1736.91968,"C79H140N4O37","Ganglioside GT3 (d18:0/16:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12054",{"$nulls":4},"PCLUABSPCQOPJZ-METACCFBSA-N"]
[41267,{"v":1744.0022,"d":"1744.00220"},"C84H149N3O34","Ganglioside GD2 (d18:1/23:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11855",{"$nulls":4},"CLSVXYLYKHQPND-XZMOGMNZSA-N"]
[41268,1746.01794,"C84H151N3O34","Ganglioside GD2 (d18:0/23:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11846",{"$nulls":4},"KMLLVIAMZIRWBE-NYOUZISTSA-N"]
[41269,1751.88294,"C79H137N3O39","Ganglioside GD1a (d18:1/12:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11792",{"$nulls":4},"GYULKSRXZDRKKM-GOYDDRTCSA-N"]
[41270,1751.88294,"C79H137N3O39","Ganglioside GD1b (d18:1/12:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11822",{"$nulls":4},"SQELTNKUJQPYGM-NHYUQTRCSA-N"]
[41271,{"v":1753.7153,"d":"1753.71530"},"C71H111N13O38","two disacharide linked murein units, tripeptide crosslinked tetrapeptide (A2pm->D-ala) (middle of chain)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2273"]
[41272,1753.89856,"C79H139N3O39","Ganglioside GD1a (d18:0/12:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11777",{"$nulls":4},"OPAYVKYRLBUPFG-GUROQCIESA-N"]
[41273,1753.89856,"C79H139N3O39","Ganglioside GD1b (d18:0/12:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11807",{"$nulls":4},"WNNRKRZIYWYFNV-HWYYLPKZSA-N"]
[41274,1756.99756,"C84H148N4O34","Ganglioside GD2 (d18:1/24:1(15Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB04929",{"$nulls":4},"NWBZYNQCPKLRGN-VYQGQGJDSA-N"]
[41275,1758.01794,"C85H151N3O34","Ganglioside GD2 (d18:0/24:1(15Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11848",{"$nulls":4},"YCKYIUDJSFKNEO-NTYXHHHQSA-N"]
[41276,1759.01318,"C84H150N4O34","Ganglioside GD2 (d18:1/24:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB04932",{"$nulls":4},"QQMRPVREOTZDMG-AKMGTXFXSA-N"]
[41277,1759.48325,"C79H91O45","Heavenly blue anthocyanin",{"$nulls":4},"KEGG",null,null,"C08642",{"$nulls":3},"79620-69-2",null,null,"KJWVJKNRDSKXQN-YQESIGIXSA-O"]
[41278,1760.03357,"C85H153N3O34","Ganglioside GD2 (d18:0/24:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11847",{"$nulls":4},"AVYYSFSZKOCTSZ-XFWPPVQYSA-N"]
[41279,1760.91968,"C81H140N4O37","Ganglioside GT3 (d18:1/18:1(11Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12071",{"$nulls":4},"QCFVNZMQQSUXJA-NZUQNTMVSA-N"]
[41280,1760.91968,"C81H140N4O37","Ganglioside GT3 (d18:1/18:1(9Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12072",{"$nulls":4},"WDYMKNDTXVCRME-PXJYMDPBSA-N"]
[41281,{"v":1762.9353,"d":"1762.93530"},"C81H142N4O37","Ganglioside GT3 (d18:0/18:1(11Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12056",{"$nulls":4},"ISWYYMKVFVQNRT-HDBBJVPGSA-N"]
[41282,{"v":1762.9353,"d":"1762.93530"},"C81H142N4O37","Ganglioside GT3 (d18:0/18:1(9Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12057",{"$nulls":4},"MFGCVLNBGVJHKU-HGYODCPMSA-N"]
[41283,{"v":1762.9353,"d":"1762.93530"},"C81H142N4O37","Ganglioside GT3 (d18:1/18:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12070",{"$nulls":4},"FGZOGZVPODURFG-REDHUSPLSA-N"]
[41284,1764.95093,"C81H144N4O37","Ganglioside GT3 (d18:0/18:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12055",{"$nulls":4},"SBPYLYDRPWUGQA-WFYCZZSCSA-N"]
[41285,1771.72586,"C71H113N13O39","two linked disacharide tetrapeptide and tripeptide murein units (uncrosslinked, middle of chain)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2274"]
[41286,1773.02881,"C85H152N4O34","Ganglioside GD2 (d18:1/25:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB04934",{"$nulls":4},"JBVRGVXYPMEGLV-WAOGFRARSA-N"]
[41287,1774.04919,"C86H155N3O34","Ganglioside GD2 (d18:0/25:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11849",{"$nulls":4},"XSNJTXYQINIZPW-FPCXVZBRSA-N"]
[41288,1779.91419,"C81H141N3O39","Ganglioside GD1a (d18:1/14:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11793",{"$nulls":4},"QMYIBZVZPLSCPV-CUXPRQGSSA-N"]
[41289,1779.91419,"C81H141N3O39","Ganglioside GD1b (d18:1/14:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11823",{"$nulls":4},"GTPCODUDIVJOLG-HGDCZEBQSA-N"]
[41290,1781.92993,"C81H143N3O39","Ganglioside GD1a (d18:0/14:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11778",{"$nulls":4},"HJEZDYOEWQUOGO-XDQOQRGSSA-N"]
[41291,1781.92993,"C81H143N3O39","Ganglioside GD1b (d18:0/14:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11808",{"$nulls":4},"DHNYCCAJPHPWQZ-TWUNLKBVSA-N"]
[41292,1785.02881,"C86H152N4O34","Ganglioside GD2 (d18:1/26:1(15Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB04930",{"$nulls":4},"RHSKDGDJJLENTE-HIENRUKWSA-N"]
[41293,1785.38057,"C99H197O21PS","[GL (2:0/2:0)] 6'-sulfo-Man-alpha1-2-Glc-alpha1,1-[sn-2,3-di-O-phytanylglycerol]-6-[phospho-sn-2,3-di-O-phytanylglycerol]",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Glycosyldiradylglycerols",null,null,"LMGL05030005",{"$nulls":5},"RYLKNVBDVKPUEJ-YORSDFONSA-N"]
[41294,1786.04919,"C87H155N3O34","Ganglioside GD2 (d18:0/26:1(17Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11851",{"$nulls":4},"YQCJWRDPPLCZOT-GSHRSLOHSA-N"]
[41295,1787.04443,"C86H154N4O34","Ganglioside GD2 (d18:1/26:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB04931",{"$nulls":4},"RAJYONVJQNVGEK-KBCKFPICSA-N"]
[41296,1788.06482,"C87H157N3O34","Ganglioside GD2 (d18:0/26:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11850",{"$nulls":4},"KQSXEBVKLJNYAJ-BNLXEGNASA-N"]
[41297,1790.56411,"C86H97N10O26Cl3","Chlorobiphenyl-chloroeremomycin",{"$nulls":4},"KEGG",null,null,"C12034",{"$nulls":3},"171099-57-3",null,null,"VHFGEBVPHAGQPI-LXKZPTCJSA-N"]
[41298,1790.96655,"C83H146N4O37","Ganglioside GT3 (d18:1/20:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12073",{"$nulls":4},"IJJDFAXZEWKYJD-RMPRYXFNSA-N"]
[41299,{"v":1792.9823,"d":"1792.98230"},"C83H148N4O37","Ganglioside GT3 (d18:0/20:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12058",{"$nulls":4},"WPLGROLHHUACIW-ULIFDVDXSA-N"]
[41300,{"v":1797.2194,"d":"1797.21940"},"C94H178N2O25P2","Diphosphoryl hexaacyl lipid A",null,6,null,null,"KEGG_Metacyc_HMDB",null,null,"C13908",null,"HMDB13244","CPD0-1283",{"$nulls":3},"GZQKNULLWNGMCW-NZGSIBBDSA-N"]
[41301,1803.03947,"C91H152N8O24P2","N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-diphosphoundecaprenyl-N-acetylglucosamine",null,6.5,null,null,"Metacyc",{"$nulls":5},"CPD-12305"]
[41302,1803.93814,"C89H147NO32P2","O16 antigen undecaprenyl diphosphate",null,6,null,null,"Metacyc",{"$nulls":5},"CPD0-2279"]
[41303,1804.02349,"C91H151N7O25P2","N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-diphosphoundecaprenyl-N-acetylglucosamine",null,6.5,null,null,"Metacyc",{"$nulls":5},"CPD-12027"]
[41304,1804.02349,"C91H151N7O25P2","N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",null,6.5,null,null,"Metacyc",{"$nulls":5},"CPD-12304"]
[41305,1807.94556,"C83H145N3O39","Ganglioside GD1a (d18:1/16:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11794",{"$nulls":4},"ZBEOTAUYLFQRMF-GLYMZANFSA-N"]
[41306,1807.94556,"C83H145N3O39","Ganglioside GD1b (d18:1/16:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11824",{"$nulls":4},"GRGARPRHAYNQDP-HPUFLENBSA-N"]
[41307,1809.25578,"C96H182N2O24P2","[SL] Bordetella parapertussis lipid A",null,6,null,"Lipids: Saccharolipids","Lipidmaps","Acylaminosugars",null,null,"LMSL01060001",{"$nulls":5},"AZAMMGFZSNGARQ-WQXAXSSDSA-N"]
[41308,1809.96118,"C83H147N3O39","Ganglioside GD1a (d18:0/16:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11779",{"$nulls":4},"SKOSXMYBOFVVBF-HOLYNEPTSA-N"]
[41309,1809.96118,"C83H147N3O39","Ganglioside GD1b (d18:0/16:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11809",{"$nulls":4},"SBAKDXPKJTZSHN-BWABZUPISA-N"]
[41310,{"v":1816.9823,"d":"1816.98230"},"C85H148N4O37","Ganglioside GT3 (d18:1/22:1(13Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12075",{"$nulls":4},"AVNZYEQFTPZKMO-YXTGOCFASA-N"]
[41311,1818.99793,"C85H150N4O37","Ganglioside GT3 (d18:0/22:1(13Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12060",{"$nulls":4},"ZRZLPBMRQBPBKQ-DDDAAJTGSA-N"]
[41312,1818.99793,"C85H150N4O37","Ganglioside GT3 (d18:1/22:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12074",{"$nulls":4},"RCIXMHNSBAIACB-MURYGNDUSA-N"]
[41313,1821.01355,"C85H152N4O37","Ganglioside GT3 (d18:0/22:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12059",{"$nulls":4},"OZTOTZILCNCFJX-DDPFEIPCSA-N"]
[41314,1824.75241,"C74H116N14O39","two disacharide linked murein units, pentapeptide crosslinked tripeptide (A2pm->A2pm) (middle of chain)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2212"]
[41315,1824.75241,"C74H116N14O39","two disacharide linked murein units, tetrapeptide corsslinked tetrapeptide (A2pm->D-ala) (middle of chain)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2270"]
[41316,1833.01355,"C86H152N4O37","Ganglioside GT3 (d18:1/23:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12076",{"$nulls":4},"LMMRZZVGCVJVQJ-NTSMTVKYSA-N"]
[41317,1833.96118,"C85H147N3O39","Ganglioside GD1a (d18:1/18:1(11Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11796",{"$nulls":4},"XTBLFFCIWIYROO-YZVVDCOQSA-N"]
[41318,1833.96118,"C85H147N3O39","Ganglioside GD1a (d18:1/18:1(9Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11797",{"$nulls":4},"OSBNUHNVJFXWOG-NPIJZZCDSA-N"]
[41319,1833.96118,"C85H147N3O39","Ganglioside GD1b (d18:1/18:1(11Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11826",{"$nulls":4},"LJYBETSSEHBGJS-COHFBMHJSA-N"]
[41320,1833.96118,"C85H147N3O39","Ganglioside GD1b (d18:1/18:1(9Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11827",{"$nulls":4},"FCLHCBFNPCXCMQ-WDVDCTKLSA-N"]
[41321,1835.02918,"C86H154N4O37","Ganglioside GT3 (d18:0/23:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12061",{"$nulls":4},"MBQIBYOPNBXZNX-XEVPPKDKSA-N"]
[41322,1835.97681,"C85H149N3O39","Ganglioside GD1a (d18:0/18:1(11Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11781",{"$nulls":4},"DQPOXBFRLILIST-NUYBJUMUSA-N"]
[41323,1835.97681,"C85H149N3O39","Ganglioside GD1a (d18:0/18:1(9Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11782",{"$nulls":4},"QTIOLIOZYGKKSA-URGRIYDISA-N"]
[41324,1835.97681,"C85H149N3O39","Ganglioside GD1a (d18:1/18:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11795",{"$nulls":4},"YLNLPKZVAGTLKY-MDPHTRQVSA-N"]
[41325,1835.97681,"C85H149N3O39","Ganglioside GD1b (d18:0/18:1(11Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11811",{"$nulls":4},"MPEHRCDBPVDKRW-DIHWZKAJSA-N"]
[41326,1835.97681,"C85H149N3O39","Ganglioside GD1b (d18:0/18:1(9Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11812",{"$nulls":4},"UJPVYNCJBULENX-AOMPNTDKSA-N"]
[41327,1835.97681,"C85H149N3O39","Ganglioside GD1b (d18:1/18:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11825",{"$nulls":4},"NQLDTTCWDNHHFF-LUUMXOGPSA-N"]
[41328,{"v":1837.172,"d":"1837.17200"},"C102H170N2O22P2","Mannosyl-(N-acetylglucosaminyl)2-diphosphodolichol",null,6,"Trypanocyc",null,"Metacyc_HMDB","dolichyl-diphosphooligosaccharide biosynthesis",{"$nulls":3},"HMDB12255","ALPHA-D-MANNOSYLCHITOBIO",{"$nulls":3},"WFPHPSFEEKVIHM-OXIGOQSHSA-N"]
[41329,1837.99243,"C85H151N3O39","Ganglioside GD1a (d18:0/18:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11780",{"$nulls":4},"WPIVTGKDYBIKRA-XCSDPKIZSA-N"]
[41330,1837.99243,"C85H151N3O39","Ganglioside GD1b (d18:0/18:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11810",{"$nulls":4},"QVMQVVWAQZJWLV-ICRDSFMPSA-N"]
[41331,1842.05963,"C97H139N19O17","gramicidin B",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD-10416",{"$nulls":3},"LQSMEVHEYXACJP-DSHASFMGSA-N"]
[41332,1842.76297,"C74H118N14O40","two linked disacharide tetrapeptide murein units (uncrosslinked, middle of chain)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2269"]
[41333,1842.76297,"C74H118N14O40","two linked disacharide pentapeptide and tripeptide murein units (uncrosslinked, middle of chain)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2287"]
[41334,1844.97058,"C84H154N2O37P2","Di[3-deoxy-D-manno-octulosonyl]-lipid IV(A)",null,6,"TBR","Glycan Biosynthesis and Metabolism","KEGG_Metacyc","Lipopolysaccharide biosynthesis","tbr00540+C06025","C06025",null,null,"KDO2-LIPID-IVA",{"$nulls":3},"XAOLJGCZESYRFT-SWRRZUCNSA-N"]
[41335,1844.97058,"C84H154N2O37P2","[SL] Kdo2-Lipid IVA",null,6,null,"Lipids: Saccharolipids","Lipidmaps","Acylaminosugar glycans",null,null,"LMSL02000003",{"$nulls":5},"XAOLJGCZESYRFT-ICVWGWAISA-N"]
[41336,1845.01355,"C87H152N4O37","Ganglioside GT3 (d18:1/24:1(15Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12078",{"$nulls":4},"GCMXKWJDRUWXDV-YIFKXSFJSA-N"]
[41337,1847.02918,"C87H154N4O37","Ganglioside GT3 (d18:0/24:1(15Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12063",{"$nulls":4},"DGIOBPYUUNJIKO-MQJUXTSSSA-N"]
[41338,1847.02918,"C87H154N4O37","Ganglioside GT3 (d18:1/24:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12077",{"$nulls":4},"ICQZPJSNUVRBHH-GJUOYPBFSA-N"]
[41339,{"v":1849.0448,"d":"1849.04480"},"C87H156N4O37","Ganglioside GT3 (d18:0/24:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12062",{"$nulls":4},"KRFGCSAIXZCOOX-RAFZBJLRSA-N"]
[41340,1850.98783,"C90H148N8O28P2","N-acetylglucosamine--N-acetylmuramyl-(pentapeptide) pyrophosphoryl-decaprenol",null,6.5,null,null,"Metacyc",{"$nulls":5},"CPD-11998"]
[41341,1858.05455,"C97H139N19O18","gramicidin C",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD-10417",{"$nulls":3},"HABZTEMEEGKJMS-ZVOVLZPRSA-N"]
[41342,{"v":1858.1945,"d":"1858.19450"},"C82H58O51","cornusiin E",null,5.5,null,null,"Metacyc","superpathway of hydrolyzable tannin biosynthesis __ cornusiin E biosynthesis",{"$nulls":4},"CPD-8950",{"$nulls":3},"LXPDKGXZXITTJG-LATFJNLWSA-L"]
[41343,{"v":1861.0448,"d":"1861.04480"},"C88H156N4O37","Ganglioside GT3 (d18:1/25:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12079",{"$nulls":4},"MMMKIZLPSIPFTM-FJFIWIBQSA-N"]
[41344,1863.06055,"C88H158N4O37","Ganglioside GT3 (d18:0/25:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12064",{"$nulls":4},"IDGPUEVKFMQEPF-VCRXUHMQSA-N"]
[41345,1864.00818,"C87H153N3O39","Ganglioside GD1a (d18:1/20:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11798",{"$nulls":4},"JZIQTZVBEVAAPR-ONKFWITJSA-N"]
[41346,1864.00818,"C87H153N3O39","Ganglioside GD1b (d18:1/20:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11828",{"$nulls":4},"MVSUTDKWHKPPRZ-LFCYLBOXSA-N"]
[41347,{"v":1866.0238,"d":"1866.02380"},"C87H155N3O39","Ganglioside GD1a (d18:0/20:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11783",{"$nulls":4},"ORBQFYQSXIXYDD-JGXQCPDWSA-N"]
[41348,{"v":1866.0238,"d":"1866.02380"},"C87H155N3O39","Ganglioside GD1b (d18:0/20:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11813",{"$nulls":4},"OGLFEVCZXZWFIJ-ONZKZAQASA-N"]
[41349,1870.15813,"C82H54O52","Agrimoniin",null,5.5,null,null,"KEGG",null,null,"C10210",{"$nulls":3},"82203-01-8",null,null,"BZAFROBDXRJYTQ-JVEQELPQSA-N"]
[41350,1872.17378,"C82H56O52","Gemin A",null,5.5,null,null,"KEGG",null,null,"C10229",{"$nulls":3},"82220-61-9",null,null,"ODXMIHPUPFEYDB-HISCDKSNSA-N"]
[41351,{"v":1873.0448,"d":"1873.04480"},"C89H156N4O37","Ganglioside GT3 (d18:1/26:1(17Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12081",{"$nulls":4},"QPXTXCACGFCAKL-RJWBIDSWSA-N"]
[41352,1874.07659,"C94H157N9O25P2","Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine",null,6.5,"TBR","Glycan Biosynthesis and Metabolism","KEGG_Metacyc","Peptidoglycan biosynthesis","tbr00550+C05894","C05894",null,null,"CPD-12298",{"$nulls":3},"CALJPWOWZPDIQK-PRHZHQPTSA-N"]
[41353,1874.07659,"C94H157N9O25P2","Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutaminyl-L-lysyl-D-alanyl-D-alanine",null,6.5,null,"Glycan Biosynthesis and Metabolism","KEGG","Peptidoglycan biosynthesis","tbr00550+C05890","C05890"]
[41354,1874.18943,"C82H58O52","Coriariin A",null,5.5,null,null,"KEGG",null,null,"C10218",{"$nulls":3},"89871-78-3",null,null,"BGZMXYWCTRIUII-YLVKXZTISA-N"]
[41355,1874.18943,"C82H58O52","Rugosin D",null,5.5,null,null,"KEGG",null,null,"C10240",{"$nulls":3},"84754-11-0",null,null,"LELFYNPFJFAEND-YLVKXZTISA-N"]
[41356,1875.06055,"C89H158N4O37","Ganglioside GT3 (d18:0/26:1(17Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12066",{"$nulls":4},"GUHQPAYKVOZPHW-FNLJWMFTSA-N"]
[41357,1875.06055,"C89H158N4O37","Ganglioside GT3 (d18:1/26:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12080",{"$nulls":4},"LEEUMACJUAATKX-REPMUHINSA-N"]
[41359,1875.06061,"C94H156N8O26P2","Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine",null,6.5,"TBR","Glycan Biosynthesis and Metabolism","KEGG","Peptidoglycan biosynthesis","tbr00550+C05893","C05893",{"$nulls":6},"ULXTYUPMJXVUHQ-OVTFQNCVSA-N"]
[41358,1875.06061,"C94H156N8O26P2","Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine",null,6.5,null,"Glycan Biosynthesis and Metabolism","KEGG_Metacyc","Peptidoglycan biosynthesis","tbr00550+C05889","C05889",null,null,"CPD-7695"]
[41360,1875.54094,"C88H95N9O33Cl2","Teicoplanin A2-1",{"$nulls":4},"KEGG",null,null,"C13587",{"$nulls":3},"91032-34-7",null,null,"YMWQIYMUNZBOOV-SFRGEMKNSA-N"]
[41361,1877.07617,"C89H160N4O37","Ganglioside GT3 (d18:0/26:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12065",{"$nulls":4},"KCCVDWWYQWAAED-WOHKMTBCSA-N"]
[41362,1877.55659,"C88H97N9O33Cl2","Teicoplanin A2-2",{"$nulls":4},"KEGG",null,null,"C12046",{"$nulls":3},"91032-26-7",null,null,"GHOXVFYORXUCPY-PKMGYIMSSA-N"]
[41363,1880.92554,"C84H144N4O42","Ganglioside GT2 (d18:1/12:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12037",{"$nulls":4},"CKWDVTWFZPCGNS-ZVXOHNBMSA-N"]
[41364,1881.07053,"C99H140N20O17","gramicidin A",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD-10415",{"$nulls":3},"ZWCXYZRRTRDGQE-LUPIJMBPSA-N"]
[41365,1882.94116,"C84H146N4O42","Ganglioside GT2 (d18:0/12:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12022",{"$nulls":4},"QHXLAHDJWZFEDC-POYNKJEFSA-N"]
[41366,{"v":1890.0238,"d":"1890.02380"},"C89H155N3O39","Ganglioside GD1a (d18:1/22:1(13Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11800",{"$nulls":4},"NQDQXWSCFDFFRA-YFRKACMQSA-N"]
[41367,{"v":1890.0238,"d":"1890.02380"},"C89H155N3O39","Ganglioside GD1b (d18:1/22:1(13Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11830",{"$nulls":4},"VLWYFBXOEROLMC-HCYRUDHHSA-N"]
[41368,1891.57224,"C89H99N9O33Cl2","Teicoplanin A2-4",{"$nulls":4},"KEGG",null,null,"C13610",{"$nulls":3},"91032-37-0",null,null,"KSPOYQQCANXEDC-WNTLLCOUSA-N"]
[41369,1891.57224,"C89H99N9O33Cl2","Teicoplanin A2-5",{"$nulls":4},"KEGG",null,null,"C13612",{"$nulls":3},"91032-38-1",null,null,"FHBQKTSCJKPYIO-RLDSMAAISA-N"]
[41370,1892.03943,"C89H157N3O39","Ganglioside GD1a (d18:0/22:1(13Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11785",{"$nulls":4},"JCGDUXGLVVKZAO-VCMCNUGXSA-N"]
[41371,1892.03943,"C89H157N3O39","Ganglioside GD1a (d18:1/22:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11799",{"$nulls":4},"DSVZLIFOYQBUPU-OLIOSXOISA-N"]
[41372,1892.03943,"C89H157N3O39","Ganglioside GD1b (d18:0/22:1(13Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11815",{"$nulls":4},"GLUUEQRYMBWWAV-PPIISFSDSA-N"]
[41373,1892.03943,"C89H157N3O39","Ganglioside GD1b (d18:1/22:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11829",{"$nulls":4},"HOVHBTPUTWUCMV-ONIVVVIBSA-N"]
[41374,1894.05505,"C89H159N3O39","Ganglioside GD1a (d18:0/22:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11784",{"$nulls":4},"DQRCZYCJJBNLPN-KXHCPGHMSA-N"]
[41375,1894.05505,"C89H159N3O39","Ganglioside GD1b (d18:0/22:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11814",{"$nulls":4},"FFLXOTPQJRSSQT-IDECAOSRSA-N"]
[41376,1895.78952,"C77H121N15O40","two disacharide linked murein units, pentapeptide crosslinked tetrapeptide (A2pm->D-ala) (middle of chain)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2278"]
[41377,1906.05505,"C90H159N3O39","Ganglioside GD1a (d18:1/23:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11801",{"$nulls":4},"MNTFXAGZXPYGRC-YEBNWHJXSA-N"]
[41378,1906.05505,"C90H159N3O39","Ganglioside GD1b (d18:1/23:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11831",{"$nulls":4},"RESBXTKIRCMLMO-LAKDMKEDSA-N"]
[41379,1908.07068,"C90H161N3O39","Ganglioside GD1a (d18:0/23:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11786",{"$nulls":4},"VVJUDUSOXNWHNU-IBVQTXLTSA-N"]
[41380,1908.07068,"C90H161N3O39","Ganglioside GD1b (d18:0/23:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11816",{"$nulls":4},"DSPNGJHSAHRHHA-CEBONKLUSA-N"]
[41381,1908.95679,"C86H148N4O42","Ganglioside GT2 (d18:1/14:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12038",{"$nulls":4},"CXIPYVKKEZGSTG-ATMAGAQZSA-N"]
[41382,1910.97241,"C86H150N4O42","Ganglioside GT2 (d18:0/14:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12023",{"$nulls":4},"YZYYIYDIXYXMHE-NEHGNHFSSA-N"]
[41383,1911.56206,"C88H99Cl2N9O35","teicoplanin",{"$nulls":4},"KEGG_Metacyc",null,null,"C13588",null,null,"CPD-12251","91032-36-9",599869,null,"BJNLLBUOHPVGFT-PKMGYIMSSA-N"]
[41384,1913.80009,"C77H123N15O41","two linked disacharide pentapeptide and tetrapeptide murein units (uncrosslinked, middle of chain)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2245"]
[41385,{"v":1917.0824,"d":"1917.08240"},"C95H158N10O26P2","N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N-(&beta;-D-asparaginyl)-L-lysyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",null,6.5,null,null,"Metacyc",{"$nulls":5},"CPD-12307"]
[41386,1918.05505,"C91H159N3O39","Ganglioside GD1a (d18:1/24:1(15Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11803",{"$nulls":4},"QMEHCUHNJMRKDY-CKMGJTTCSA-N"]
[41387,1918.05505,"C91H159N3O39","Ganglioside GD1b (d18:1/24:1(15Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11833",{"$nulls":4},"CHTHKZZTIZPTKZ-DLFUAFOZSA-N"]
[41388,1918.06642,"C95H157N9O27P2","Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine",null,6.5,null,"Glycan Biosynthesis and Metabolism","KEGG","Peptidoglycan biosynthesis","tbr00550+C05899","C05899"]
[41389,1918.06642,"C95H157N9O27P2","N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N-(&beta;-D-asparatyl)-L-lysyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",null,6.5,null,null,"Metacyc",{"$nulls":5},"CPD-12306"]
[41390,1919.05044,"C95H156N8O28P2","Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine",null,6.5,"Trypanocyc","Glycan Biosynthesis and Metabolism","KEGG_Metacyc","Peptidoglycan biosynthesis","tbr00550+C05898","C05898",null,null,"C6",{"$nulls":3},"OXJNZXDFVLDLEI-MBCYCBSHSA-N"]
[41391,1919.05044,"C95H156N8O28P2","[PR (11:0/2:0)] GlcNAcbeta1-4MurNAc-(L-Ala-gamma-D-Glu-A2pm-D-Ala-D-Ala)-alpha-undecaprenyl diphosphate",null,5,null,"Lipids: Prenols","Lipidmaps","Polyprenols",null,null,"LMPR03030003",{"$nulls":5},"OXJNZXDFVLDLEI-CVWVNBRTSA-N"]
[41392,1920.07068,"C91H161N3O39","Ganglioside GD1a (d18:0/24:1(15Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11788",{"$nulls":4},"MKJACYGBYGJOQA-BKWVKNBSSA-N"]
[41393,1920.07068,"C91H161N3O39","Ganglioside GD1a (d18:1/24:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11802",{"$nulls":4},"XNMBEUWCODPGQO-FALZKPHYSA-N"]
[41394,1920.07068,"C91H161N3O39","Ganglioside GD1b (d18:0/24:1(15Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11818",{"$nulls":4},"VQZDLSBHQJDYTA-LZEBTDHCSA-N"]
[41395,1920.07068,"C91H161N3O39","Ganglioside GD1b (d18:1/24:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11832",{"$nulls":4},"HWIGKNFOWOATAM-NLRALXJMSA-N"]
[41396,1922.08643,"C91H163N3O39","Ganglioside GD1a (d18:0/24:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11787",{"$nulls":4},"JKYOIFZTMUOSGI-JCCJOWFWSA-N"]
[41397,1922.08643,"C91H163N3O39","Ganglioside GD1b (d18:0/24:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11817",{"$nulls":4},"FJWOZBNPOVVUMR-BUCBEGDSSA-N"]
[41398,1931.09805,"C96H160N10O26P2","N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-(glycyl)-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",null,6.5,null,null,"Metacyc",{"$nulls":5},"CPD-12242"]
[41399,1934.08643,"C92H163N3O39","Ganglioside GD1a (d18:1/25:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11804",{"$nulls":4},"VNOGEKBIJNCOGZ-YPCOHMEWSA-N"]
[41400,1934.08643,"C92H163N3O39","Ganglioside GD1b (d18:1/25:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11834",{"$nulls":4},"PZSYSMHXFWKBCW-RGCSIOLHSA-N"]
[41401,1936.10205,"C92H165N3O39","Ganglioside GD1a (d18:0/25:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11789",{"$nulls":4},"RMTYTLGNMZXJKB-IODUINSTSA-N"]
[41402,1936.10205,"C92H165N3O39","Ganglioside GD1b (d18:0/25:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11819",{"$nulls":4},"KITHRJKYUGAVPE-PNRCCYMMSA-N"]
[41403,1936.98816,"C88H152N4O42","Ganglioside GT2 (d18:1/16:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12039",{"$nulls":4},"GWXCWXJFJNAEPC-XFXYCPSNSA-N"]
[41404,1939.00378,"C88H154N4O42","Ganglioside GT2 (d18:0/16:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12024",{"$nulls":4},"DQJGLVYHIANDHO-ZLRJHYQJSA-N"]
[41405,{"v":1945.1137,"d":"1945.11370"},"C97H162N10O26P2","N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N6-(L-alanyl)-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",null,6.5,null,null,"Metacyc",{"$nulls":5},"CPD-12271"]
[41406,1946.08643,"C93H163N3O39","Ganglioside GD1a (d18:1/26:1(17Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11806",{"$nulls":4},"TVWNDOQQVDIXCC-KBXCMVFVSA-N"]
[41407,1946.08643,"C93H163N3O39","Ganglioside GD1b (d18:1/26:1(17Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11836",{"$nulls":4},"WVCRPCDGSVVCSC-KCPOUSNCSA-N"]
[41408,1947.43339,"C105H207O26PS","[GL (2:0/2:0)] 3-HSO3-Gal-alpha1-6-Man-beta1-2-Glc-alpha1-1-[sn-2,3-di-O-phytanylglycerol]-6-[phospho-sn-2,3-di-O-phytanylglycerol]",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Glycosyldiradylglycerols",null,null,"LMGL05030001",{"$nulls":5},"DYWLSVLBXPQWDF-YFZAFBMCSA-N"]
[41409,1948.10205,"C93H165N3O39","Ganglioside GD1a (d18:0/26:1(17Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11791",{"$nulls":4},"OAYVLJAJAMDGMT-JJMMOYHWSA-N"]
[41410,1948.10205,"C93H165N3O39","Ganglioside GD1a (d18:1/26:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11805",{"$nulls":4},"WFQFKAAUCBYTBX-MCVAOONNSA-N"]
[41411,1948.10205,"C93H165N3O39","Ganglioside GD1b (d18:0/26:1(17Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11821",{"$nulls":4},"UAKVFUWDGIZDMA-HLIYLXEFSA-N"]
[41412,1948.10205,"C93H165N3O39","Ganglioside GD1b (d18:1/26:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11835",{"$nulls":4},"TVWSWGWMCGEDPH-BDFULNGHSA-N"]
[41413,1950.11768,"C93H167N3O39","Ganglioside GD1a (d18:0/26:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11790",{"$nulls":4},"VTRZUMPKUJFOOD-QWEKPPOCSA-N"]
[41414,1950.11768,"C93H167N3O39","Ganglioside GD1b (d18:0/26:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11820",{"$nulls":4},"VSMVHWJQLPPLQA-KDUBURPXSA-N"]
[41415,1963.00378,"C90H154N4O42","Ganglioside GT2 (d18:1/18:1(11Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12041",{"$nulls":4},"CLNUHLBTYWIOBD-DZOHYVGASA-N"]
[41416,1963.00378,"C90H154N4O42","Ganglioside GT2 (d18:1/18:1(9Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12042",{"$nulls":4},"MAPUJQBLKRIDLU-USKZPDSVSA-N"]
[41417,1963.15063,"C93H154N22O24","alamethicin",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-6601",{"$nulls":3},"SFQRKNMLOAVJGS-UHFFFAOYSA-N"]
[41418,1965.01941,"C90H156N4O42","Ganglioside GT2 (d18:0/18:1(11Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12026",{"$nulls":4},"QENDXOKQCMYBLC-SEDDFROXSA-N"]
[41419,1965.01941,"C90H156N4O42","Ganglioside GT2 (d18:0/18:1(9Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12027",{"$nulls":4},"OHZCWYMRVQPGSL-ZKXIINSGSA-N"]
[41420,1965.01941,"C90H156N4O42","Ganglioside GT2 (d18:1/18:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12040",{"$nulls":4},"XUXNJXVKBOUSKQ-WHOJPQMCSA-N"]
[41421,1966.83069,"C87H138O49","Saponoside D",{"$nulls":4},"KEGG",null,null,"C08977",{"$nulls":3},"29741-72-8",null,null,"WIJVRDXENCOVLH-ALYUEFILSA-N"]
[41422,1967.03503,"C90H158N4O42","Ganglioside GT2 (d18:0/18:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12025",{"$nulls":4},"YDHWQUGESQERCH-OWUJQMNRSA-N"]
[41423,{"v":1967.9791,"d":"1967.97910"},"C86H160N3O40P3","phosphatidylethanolamine-KDO2-lipidA",null,6.5,null,null,"Metacyc",{"$nulls":5},"PHOSPHATIDYLETHANOLAMINE-KDO2",{"$nulls":3},"KRXYYUZJVIKNHD-FSGBJRFRSA-H"]
[41424,1971.75162,"C126H235O12P","6-O-cis-methoxy-mycolyl-&beta;-D-mannopyranosyl-1-phosphoheptaprenol",null,6,null,null,"Metacyc",{"$nulls":5},"CPD1G-105"]
[41425,1983.75162,"C127H235O12P","6-O-cis-keto-mycolyl-&beta;-D-mannopyranosyl-1-phosphoheptaprenol",null,6,null,null,"Metacyc",{"$nulls":5},"CPD1G-107"]
[41426,{"v":1984.8372,"d":"1984.83720"},"C80H128N16O42","two linked disacharide pentapeptide murein units (uncrosslinked, middle of chain)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2283"]
[41427,1985.76727,"C127H237O12P","6-O-trans-methoxy-mycolyl-&beta;-D-mannopyranosyl-1-phosphoheptaprenol",null,6,null,null,"Metacyc",{"$nulls":5},"CPD1G-106"]
[41428,1988.11951,"C98H163N11O27P2","N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N-(&beta;-D-asparaginyl)-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",null,6.5,null,null,"Metacyc",{"$nulls":5},"CPD-12295"]
[41429,1989.10353,"C98H162N10O28P2","N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N-(&beta;-D-asparatyl)-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",null,6.5,null,null,"Metacyc",{"$nulls":5},"CPD-12302"]
[41430,1990.08754,"C98H161N9O29P2","N-acetylmuramoyl-L-alanyl-D-glutamyl-N-(&beta;-D-asparatyl)-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",null,6.5,null,null,"Metacyc",{"$nulls":5},"D-aspartate-peptidoglycan"]
[41431,1993.05066,"C92H160N4O42","Ganglioside GT2 (d18:1/20:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12043",{"$nulls":4},"CHRBPSBIOXUTLA-YBUOZEFUSA-N"]
[41432,1995.06641,"C92H162N4O42","Ganglioside GT2 (d18:0/20:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12028",{"$nulls":4},"MIOYXQUDLLYMSX-PXRKAMQGSA-N"]
[41433,1997.76727,"C128H237O12P","6-O-trans-keto-mycolyl-&beta;-D-mannopyranosyl-1-phosphoheptaprenol",null,6,null,null,"Metacyc",{"$nulls":5},"CPD1G-108"]
[41434,1999.22485,"C108H180N2O27P2","(Mannosyl)2-(N-acetylglucosaminyl)2-diphosphodolichol",null,6,"Trypanocyc",null,"Metacyc_HMDB","dolichyl-diphosphooligosaccharide biosynthesis",{"$nulls":3},"HMDB12118","CPD-5161",{"$nulls":3},"ZTJFEYPCTFISRM-FSEKKYFOSA-N"]
[41435,2016.15081,"C100H167N11O27P2","UDP-N-acetylmuramoyl-L-alanyl-D-isglutaminyl-N6-(L-alanyl-L-alanyl)-L-lysyl-D-alanyl-D-alanine",null,6.5,null,null,"Metacyc",{"$nulls":5},"CPD-12269"]
[41436,2019.06641,"C94H162N4O42","Ganglioside GT2 (d18:1/22:1(13Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12045",{"$nulls":4},"VTIMJSPYDHZGEK-QCCLTYJESA-N"]
[41437,2021.08203,"C94H164N4O42","Ganglioside GT2 (d18:0/22:1(13Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12030",{"$nulls":4},"LEZUQRIZTZAAJO-RXJPGOFYSA-N"]
[41438,2021.08203,"C94H164N4O42","Ganglioside GT2 (d18:1/22:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12044",{"$nulls":4},"NCLVXQUNPSTIDF-GPFBZZAFSA-N"]
[41439,2023.09766,"C94H166N4O42","Ganglioside GT2 (d18:0/22:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12029",{"$nulls":4},"KPWVHHMGDZAYJJ-NCYGHUESSA-N"]
[41440,2027.13764,"C96H176N2O38P2","Lauroyl-KDO2-lipid IV(A)",null,6,"TBR","Glycan Biosynthesis and Metabolism","KEGG_Metacyc","Lipopolysaccharide biosynthesis","tbr00540+C06251","C06251",null,null,"KDO2-LAUROYL-LIPID-IVA",{"$nulls":3},"JVUUYJGQIVCMIU-IGOFECNGSA-N"]
[41441,2027.13764,"C96H176N2O38P2","[SL (12:0)] Dodecanoyl-Kdo2-Lipid IVA",null,6,null,"Lipids: Saccharolipids","Lipidmaps","Acylaminosugar glycans",null,null,"LMSL02000002",{"$nulls":5},"JVUUYJGQIVCMIU-BKRVPYRZSA-N"]
[41442,2035.09766,"C95H166N4O42","Ganglioside GT2 (d18:1/23:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12046",{"$nulls":4},"OKFNRRKYNNLVHN-FGNREWQUSA-N"]
[41443,2035.44906,"C110H208N2O26P2","Diphosphoryl heptaacyl lipid A",null,6,null,null,"KEGG",null,null,"C13909",{"$nulls":6},"VOXDTCSXQHOYKC-FHXZEESPSA-N"]
[41444,2035.44906,"C110H208N2O26P2","hepta-acylated KDO2-lipid A",null,6,null,null,"Metacyc",{"$nulls":5},"HEPTA-ACYLATED-LIPID-A",{"$nulls":3},"FKGIQBXWASHJRH-JYIPIDLLSA-J"]
[41445,2037.03396,"C91H166N2O43P2","heptosyl-KDO2-lipid IVA",null,6,null,null,"Metacyc",{"$nulls":5},"HEPTOSYL-KDO2-LIPID-IVA",{"$nulls":3},"MLJZTFUCNAYCPC-FABIGJLNSA-H"]
[41446,2037.11328,"C95H168N4O42","Ganglioside GT2 (d18:0/23:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12031",{"$nulls":4},"NQKAPANTZYMMJG-JKNXPPOTSA-N"]
[41447,2042.97839,"C90H154N4O47","Ganglioside GT1b (d18:1/12:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11977",{"$nulls":4},"ACCBJOPUSBTZKZ-XKNNDQPFSA-N"]
[41448,2042.97839,"C90H154N4O47","Ganglioside GT1c (d18:1/12:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12007",{"$nulls":4},"FVJJFMIANVFLIU-ZQUVQEDXSA-N"]
[41449,2044.99402,"C90H156N4O47","Ganglioside GT1b (d18:0/12:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11962",{"$nulls":4},"KVAWQOQNWXVEJE-RWNAXQEVSA-N"]
[41450,2044.99402,"C90H156N4O47","Ganglioside GT1c (d18:0/12:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11992",{"$nulls":4},"BCOJXUFVPLLSEM-HGKPJSJHSA-N"]
[41451,2045.14098,"C100H166N12O28P2","N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-(glycyl)3-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12243"]
[41452,2047.09766,"C96H166N4O42","Ganglioside GT2 (d18:1/24:1(15Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12048",{"$nulls":4},"UOLRWXAEDHDFAY-WPXJORRJSA-N"]
[41453,2049.11328,"C96H168N4O42","Ganglioside GT2 (d18:0/24:1(15Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12033",{"$nulls":4},"HJLJMZDNJZEHFU-XGQAVTQPSA-N"]
[41454,2049.11328,"C96H168N4O42","Ganglioside GT2 (d18:1/24:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12047",{"$nulls":4},"ROPTZEMBZSOFJO-NIJJYPASSA-N"]
[41455,2051.12891,"C96H170N4O42","Ganglioside GT2 (d18:0/24:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12032",{"$nulls":4},"ZIHPECXGZKONJB-XAJUQGRYSA-N"]
[41456,2051.87998,"C130H250O15","trehalose-di-mycolate",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD1G-833",{"$nulls":3},"DJUMKUNMJWRLAX-UHFFFAOYSA-N"]
[41457,2063.12891,"C97H170N4O42","Ganglioside GT2 (d18:1/25:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12049",{"$nulls":4},"NRLFQIRXANZWGK-LWKHFFDISA-N"]
[41458,2065.02887,"C92H166N2O44P2","&alpha;-KDO-(2->8)-&alpha;-KDO-(2->4)-&alpha;-KDO-(2->6)-lipid IVA",null,6,null,null,"Metacyc",{"$nulls":5},"CPD-12281"]
[41459,2065.02887,"C92H166N2O44P2","&alpha;-KDO-(2->4)-&alpha;-KDO-(2->4)-&alpha;-KDO-(2->6)-lipid IVA",null,6,null,null,"Metacyc",{"$nulls":5},"CPD-12284"]
[41460,2065.14453,"C97H172N4O42","Ganglioside GT2 (d18:0/25:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12034",{"$nulls":4},"WBSYAWRUZWUWAI-OEECYSFZSA-N"]
[41461,2071.00952,"C92H158N4O47","Ganglioside GT1b (d18:1/14:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11978",{"$nulls":4},"NFGNPIPTXSVTHU-HAPCLDASSA-N"]
[41462,2071.00952,"C92H158N4O47","Ganglioside GT1c (d18:1/14:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12008",{"$nulls":4},"HRBUVLHIHBDWMS-XZUUOONESA-N"]
[41463,2073.02539,"C92H160N4O47","Ganglioside GT1b (d18:0/14:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11963",{"$nulls":4},"WMXIROHNLYFMEP-FSERSMBBSA-N"]
[41464,2073.02539,"C92H160N4O47","Ganglioside GT1c (d18:0/14:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11993",{"$nulls":4},"LTMIGSBJGKEJHJ-QXCUEDHHSA-N"]
[41465,2075.12891,"C98H170N4O42","Ganglioside GT2 (d18:1/26:1(17Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12051",{"$nulls":4},"SOOFOPKJHSXREC-KFDKOCHCSA-N"]
[41466,2077.14453,"C98H172N4O42","Ganglioside GT2 (d18:0/26:1(17Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12036",{"$nulls":4},"CXTLZMPDZVHUII-TVMDAYAPSA-N"]
[41467,2077.14453,"C98H172N4O42","Ganglioside GT2 (d18:1/26:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12050",{"$nulls":4},"TVRZXCILWOMSRO-DVGDKVEESA-N"]
[41468,2079.16016,"C98H174N4O42","Ganglioside GT2 (d18:0/26:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12035",{"$nulls":4},"SAHZQJAHPRCGKV-OPGDSLMSSA-N"]
[41469,2081.18458,"C100H182N2O38P2","KDO2-(palmitoleoyl)-lipid IVA",null,6,null,null,"Metacyc",{"$nulls":5},"KDO2-PALMITOLEOYL-LIPID-IVA",{"$nulls":3},"GUGOELZTMNFFOJ-MHGVWHNGSA-H"]
[41470,2083.20023,"C100H184N2O38P2","KDO(2)-lipid IV(A) with palmitoleoyl",null,6,null,null,"Metacyc",{"$nulls":5},"CPD0-2265"]
[41471,2083.20023,"C100H184N2O38P2","KDO2-lipid IVB",null,6,null,null,"Metacyc",{"$nulls":5},"CPD-3861",{"$nulls":3},"WEHGITRIUDENCL-UHFFFAOYSA-H"]
[41472,2099.04102,"C94H162N4O47","Ganglioside GT1b (d18:1/16:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11979",{"$nulls":4},"KHAIKXXVGYNNAC-KXQHUFPQSA-N"]
[41473,2099.04102,"C94H162N4O47","Ganglioside GT1c (d18:1/16:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12009",{"$nulls":4},"MSKGBSJDJGTXOM-YDSTVFRNSA-N"]
[41474,2101.05664,"C94H164N4O47","Ganglioside GT1b (d18:0/16:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11964",{"$nulls":4},"CAUMPXVYVMAYRQ-AWKZXDPKSA-N"]
[41475,2101.05664,"C94H164N4O47","Ganglioside GT1c (d18:0/16:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11994",{"$nulls":4},"HHILOZWIFXVQCA-QQXUBARGSA-N"]
[41476,2107.56777,"C96H107O53","Ternatin A1",{"$nulls":3},"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Anthocyanin biosynthesis","tbr00942+C16302","C16302",null,null,"CPD-7865",{"$nulls":3},"VELNJBNYLCFDCI-YQPKVBFISA-O"]
[41477,2125.05664,"C96H164N4O47","Ganglioside GT1b (d18:1/18:1(11Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11981",{"$nulls":4},"NKBPMMKRELBZCV-NTZCPLOZSA-N"]
[41478,2125.05664,"C96H164N4O47","Ganglioside GT1b (d18:1/18:1(9Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11982",{"$nulls":4},"VILKXFOZJJUSRL-HXVLEDIZSA-N"]
[41479,2125.05664,"C96H164N4O47","Ganglioside GT1c (d18:1/18:1(11Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12011",{"$nulls":4},"WISFURKNQXSDRA-SBAQMYEFSA-N"]
[41480,2125.05664,"C96H164N4O47","Ganglioside GT1c (d18:1/18:1(9Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12012",{"$nulls":4},"WAEYTQXDALMJKQ-PFIGPTQGSA-N"]
[41481,2127.07227,"C96H166N4O47","Ganglioside GT1b (d18:0/18:1(11Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11966",{"$nulls":4},"BIFFYSBTZUHUGO-LNUWOIRFSA-N"]
[41482,2127.07227,"C96H166N4O47","Ganglioside GT1b (d18:0/18:1(9Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11967",{"$nulls":4},"YLQHPBOIJMZMMH-FFONIJNOSA-N"]
[41483,2127.07227,"C96H166N4O47","Ganglioside GT1b (d18:1/18:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11980",{"$nulls":4},"PSTQKOVMQKXKHN-JONIMBKUSA-N"]
[41484,2127.07227,"C96H166N4O47","Ganglioside GT1c (d18:0/18:1(11Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11996",{"$nulls":4},"GFVQWXISYZJVOM-AONAWOKASA-N"]
[41485,2127.07227,"C96H166N4O47","Ganglioside GT1c (d18:0/18:1(9Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11997",{"$nulls":4},"JMHRCDDCHFKDKW-MZLLXJCNSA-N"]
[41486,2127.07227,"C96H166N4O47","Ganglioside GT1c (d18:1/18:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12010",{"$nulls":4},"HHEYVXPFEXPQPC-KIERKVJJSA-N"]
[41487,2129.08789,"C96H168N4O47","Ganglioside GT1b (d18:0/18:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11965",{"$nulls":4},"JBFWMELKDTZMHB-GZJTVDNLSA-N"]
[41488,2129.08789,"C96H168N4O47","Ganglioside GT1c (d18:0/18:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11995",{"$nulls":4},"JVGHFHUVVURMAY-MHSRRGGYSA-N"]
[41489,2141.07676,"C103H166N6O37P2","(enterobacterial common antigen)x2 undecaprenyl-diphosphate",null,6,null,null,"Metacyc",{"$nulls":5},"CPD0-2135"]
[41490,2150.22241,"C99H159N31O23","Dynorphin A",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB12935",null,"80448-90-4"]
[41491,2155.10352,"C98H170N4O47","Ganglioside GT1b (d18:1/20:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11983",{"$nulls":4},"SUCXWFQEQMKKJX-FUAANAIRSA-N"]
[41492,2155.10352,"C98H170N4O47","Ganglioside GT1c (d18:1/20:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12013",{"$nulls":4},"PRZJLXKQFIDOEE-YQEWJALBSA-N"]
[41493,2157.11914,"C98H172N4O47","Ganglioside GT1b (d18:0/20:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11968",{"$nulls":4},"SDFCIPGOAFIMPG-VLTFPFDUSA-N"]
[41494,2157.11914,"C98H172N4O47","Ganglioside GT1c (d18:0/20:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11998",{"$nulls":4},"BYTSAXURWGSJRZ-LKTNDZCISA-N"]
[41495,2159.18391,"C104H172N14O30P2","Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-isoglutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine",null,6.5,"TBR","Glycan Biosynthesis and Metabolism","KEGG","Peptidoglycan biosynthesis","tbr00550+C05895","C05895",{"$nulls":6},"CXIOLGPNCLFPPI-SUNKJSOLSA-N"]
[41496,2159.18391,"C104H172N14O30P2","Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine",{"$nulls":3},"Glycan Biosynthesis and Metabolism","KEGG","Peptidoglycan biosynthesis","tbr00550+C05891","C05891"]
[41497,2159.18391,"C104H172N14O30P2","N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12297"]
[41498,2161.27759,"C114H190N2O32P2","(Mannosyl)3-(N-acetylglucosaminyl)2-diphosphodolichol",null,6,"Trypanocyc",null,"Metacyc_HMDB","dolichyl-diphosphooligosaccharide biosynthesis",{"$nulls":3},"HMDB12119","CPD-5162",{"$nulls":3},"BKUXVZCTYBVOAV-JLQUOVFMSA-N"]
[41499,2181.11914,"C100H172N4O47","Ganglioside GT1b (d18:1/22:1(13Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11985",{"$nulls":4},"SHVMYHADOWAVOG-VUKIWEEHSA-N"]
[41500,2181.11914,"C100H172N4O47","Ganglioside GT1c (d18:1/22:1(13Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12015",{"$nulls":4},"ZDXYPTWIOUNKFT-MEPXFHFISA-N"]
[41501,2183.13477,"C100H174N4O47","Ganglioside GT1b (d18:0/22:1(13Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11970",{"$nulls":4},"ZVXBDHSZYGKMPH-XIUCXQKASA-N"]
[41502,2183.13477,"C100H174N4O47","Ganglioside GT1b (d18:1/22:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11984",{"$nulls":4},"IVBOBIWEQHPIEN-JJPMKBCJSA-N"]
[41503,2183.13477,"C100H174N4O47","Ganglioside GT1c (d18:0/22:1(13Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12000",{"$nulls":4},"YEDHGFVSDRETBA-FCFANARBSA-N"]
[41504,2183.13477,"C100H174N4O47","Ganglioside GT1c (d18:1/22:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12014",{"$nulls":4},"IAUHNFPLJIJPAX-JDHJHYLASA-N"]
[41505,2185.15039,"C100H176N4O47","Ganglioside GT1b (d18:0/22:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11969",{"$nulls":4},"DQLFSPTTZDKYLR-ZMWQKXGOSA-N"]
[41506,2185.15039,"C100H176N4O47","Ganglioside GT1c (d18:0/22:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11999",{"$nulls":4},"FRMMKDABGDAVFA-RMHGRDRFSA-N"]
[41507,2197.15039,"C101H176N4O47","Ganglioside GT1b (d18:1/23:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11986",{"$nulls":4},"ONLYZEZBRLMNJW-LLIMLVEQSA-N"]
[41508,2197.15039,"C101H176N4O47","Ganglioside GT1c (d18:1/23:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12016",{"$nulls":4},"ZCKPPVGLRBYAFX-ZWQMNXMYSA-N"]
[41509,2199.16626,"C101H178N4O47","Ganglioside GT1b (d18:0/23:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11971",{"$nulls":4},"ZYVWBKWDMQJPLL-GEPFCUMRSA-N"]
[41510,2199.16626,"C101H178N4O47","Ganglioside GT1c (d18:0/23:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12001",{"$nulls":4},"CUSMRVXVPFOPPC-YNGQHZKQSA-N"]
[41511,2203.17374,"C105H172N14O32P2","Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-(glycyl)5-D-alanyl-D- alanine",{"$nulls":3},"Glycan Biosynthesis and Metabolism","KEGG","Peptidoglycan biosynthesis","tbr00550+C05900","C05900"]
[41512,2209.15039,"C102H176N4O47","Ganglioside GT1b (d18:1/24:1(15Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11988",{"$nulls":4},"CPOIWIZYTKOAQA-BESYSKKZSA-N"]
[41513,2209.15039,"C102H176N4O47","Ganglioside GT1c (d18:1/24:1(15Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12018",{"$nulls":4},"LWUIKSGTHLJGQX-OHGDQUHKSA-N"]
[41514,2211.16626,"C102H178N4O47","Ganglioside GT1b (d18:0/24:1(15Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11973",{"$nulls":4},"RCCVWQHFEBKVDQ-UMVIONLXSA-N"]
[41515,2211.16626,"C102H178N4O47","Ganglioside GT1b (d18:1/24:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11987",{"$nulls":4},"GMOZRMZVTWWELV-RKBWIHCYSA-N"]
[41516,2211.16626,"C102H178N4O47","Ganglioside GT1c (d18:0/24:1(15Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12003",{"$nulls":4},"FMTAOWPZEPQGCG-ZDKNWTAISA-N"]
[41517,2211.16626,"C102H178N4O47","Ganglioside GT1c (d18:1/24:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12017",{"$nulls":4},"IAWNZHMRBJMGSX-ZOAAOFDGSA-N"]
[41518,2213.18189,"C102H180N4O47","Ganglioside GT1b (d18:0/24:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11972",{"$nulls":4},"RXWJTMZFFSEFGQ-COOPMRMFSA-N"]
[41519,2213.18189,"C102H180N4O47","Ganglioside GT1c (d18:0/24:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12002",{"$nulls":4},"NEYDRJMRZKGFMA-QELNAKMKSA-N"]
[41520,2222.78296,"C84H138N6O62","Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)Man(1->3)Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)Man(1->6)Man(1->4)GlcNAc(1->4)GlcNAc",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB06625",{"$nulls":4},"RDUPXSKIKTZZLY-FKVHUISKSA-N"]
[41521,2225.18189,"C103H180N4O47","Ganglioside GT1b (d18:1/25:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11989",{"$nulls":4},"LOSZEGAFXPCEHI-OWOAWMPGSA-N"]
[41522,2225.18189,"C103H180N4O47","Ganglioside GT1c (d18:1/25:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12019",{"$nulls":4},"MVVASPSUGQOULR-RYWQWFQNSA-N"]
[41523,2227.19751,"C103H182N4O47","Ganglioside GT1b (d18:0/25:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11974",{"$nulls":4},"DVUKLBZZEFOHTI-PPOXVLJDSA-N"]
[41524,2227.19751,"C103H182N4O47","Ganglioside GT1c (d18:0/25:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12004",{"$nulls":4},"OUFDDAGCYLYPKD-YYDRNDETSA-N"]
[41525,2237.18189,"C104H180N4O47","Ganglioside GT1b (d18:1/26:1(17Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11991",{"$nulls":4},"FWSLPIRUQOOPBO-FQLLHZBDSA-N"]
[41526,2237.18189,"C104H180N4O47","Ganglioside GT1c (d18:1/26:1(17Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12021",{"$nulls":4},"VOYOERBQVMMBLE-JHIHPOKJSA-N"]
[41527,2237.33601,"C110H202N2O39P2","Di[3-deoxy-D-manno-octulosonyl]-lipid A",null,6,"TBR","Glycan Biosynthesis and Metabolism","KEGG_Metacyc","Lipopolysaccharide biosynthesis","tbr00540+C06026","C06026",null,null,"KDO2-LIPID-A",null,4476,null,"DIXUKJUHGLIZGU-ZKUMOPDFSA-N"]
[41528,2237.33601,"C110H202N2O39P2","[SL] Kdo2-lipid A",null,6,null,"Lipids: Saccharolipids","Lipidmaps","Acylaminosugar glycans",null,null,"LMSL02000001",{"$nulls":3},27963,null,"DIXUKJUHGLIZGU-RBBLMZRZSA-N"]
[41529,2239.19751,"C104H182N4O47","Ganglioside GT1b (d18:0/26:1(17Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11976",{"$nulls":4},"PAFLFFXYQZIXGP-JLUASTOASA-N"]
[41530,2239.19751,"C104H182N4O47","Ganglioside GT1b (d18:1/26:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11990",{"$nulls":4},"JQTGOYSMVTZWOO-HAIQAUEDSA-N"]
[41531,2239.19751,"C104H182N4O47","Ganglioside GT1c (d18:0/26:1(17Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12006",{"$nulls":4},"KEYCKIGVOLAROR-RPHGXXEFSA-N"]
[41532,2239.19751,"C104H182N4O47","Ganglioside GT1c (d18:1/26:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12020",{"$nulls":4},"HDNXAPIIVMAATF-JSBKFMPVSA-N"]
[41533,2241.21314,"C104H184N4O47","Ganglioside GT1b (d18:0/26:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11975",{"$nulls":4},"FXUXPQMJHIBGHT-RUYNZECFSA-N"]
[41534,2241.21314,"C104H184N4O47","Ganglioside GT1c (d18:0/26:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12005",{"$nulls":4},"GZLMBIJQZKTHPV-OTCHOCBWSA-N"]
[41535,2285.08717,"C100H178N2O51P2","&alpha;-KDO-(2->8)-[&alpha;-KDO-(2->4)]-&alpha;-KDO-(2->4)-&alpha;-KDO-(2->6)-lipid IVA",null,6,null,null,"Metacyc",{"$nulls":5},"CPD-12285"]
[41536,2291.38295,"C114H208N2O39P2","KDO2-lipid A, cold adapted",null,6,null,null,"Metacyc",{"$nulls":5},"KDO2-LIPID-IVA-COLD",{"$nulls":3},"YMYMIWUIGJUAIZ-LSPGFKFTSA-H"]
[41537,2303.27368,"C70H97N5O71S5","Chondroitin4-sulfate",{"$nulls":4},"KEGG_HMDB","Glycosaminoglycan degradation","tbr00531+C00634","C00634",null,"HMDB00652",{"$nulls":4},"PNOCSDIJELBTOO-BHQNPOKRSA-D"]
[41538,2323.33057,"C120H200N2O37P2","(Mannosyl)4-(N-acetylglucosaminyl)2-diphosphodolichol",null,6,"Trypanocyc",null,"Metacyc_HMDB","dolichyl-diphosphooligosaccharide biosynthesis",{"$nulls":3},"HMDB12120","CPD-5163",{"$nulls":3},"ZPOXKQAYDHFPSN-ZPURKIBVSA-N"]
[41539,2334.07373,"C101H171N5O55","Ganglioside GQ1c (d18:1/12:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11947",{"$nulls":4},"ZGPDFGRHCXLZIF-VMHGIPKVSA-N"]
[41540,2336.08936,"C101H173N5O55","Ganglioside GQ1c (d18:0/12:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11932",{"$nulls":4},"PRXZEZLIUMABNY-MTPISVLLSA-N"]
[41541,2360.34453,"C112H208N3O42P3","phosphoethanolamine-Kdo2-lipid A",null,6.5,null,null,"Metacyc",{"$nulls":5},"CPD-11653"]
[41542,2362.10498,"C103H175N5O55","Ganglioside GQ1c (d18:1/14:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11948",{"$nulls":4},"PUCYGCLZNTWDHA-JSVSWJNXSA-N"]
[41543,2364.12061,"C103H177N5O55","Ganglioside GQ1c (d18:0/14:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11933",{"$nulls":4},"BIHZHBDPQQPHIM-IJTFOAQWSA-N"]
[41544,2390.13648,"C105H179N5O55","Ganglioside GQ1c (d18:1/16:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11949",{"$nulls":4},"FDXGDZUSPYPDEG-VPQBDDDGSA-N"]
[41545,{"v":2392.1521,"d":"2392.15210"},"C105H181N5O55","Ganglioside GQ1c (d18:0/16:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11934",{"$nulls":4},"JGBVSNZOIAPDIV-IZZPKBJDSA-N"]
[41546,{"v":2416.1521,"d":"2416.15210"},"C107H181N5O55","Ganglioside GQ1c (d18:1/18:1(11Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11951",{"$nulls":4},"OIQDHZKSBJYFLC-XILXVHDLSA-N"]
[41547,{"v":2416.1521,"d":"2416.15210"},"C107H181N5O55","Ganglioside GQ1c (d18:1/18:1(9Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11952",{"$nulls":4},"GEPUWRLCEOWUON-UCMLJJANSA-N"]
[41548,2418.16773,"C107H183N5O55","Ganglioside GQ1c (d18:0/18:1(11Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11936",{"$nulls":4},"FEAPIPLPPXHHLD-GYONARKISA-N"]
[41549,2418.16773,"C107H183N5O55","Ganglioside GQ1c (d18:0/18:1(9Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11937",{"$nulls":4},"JJBYYLTXFGMHOK-NJMTUCJSSA-N"]
[41550,2418.16773,"C107H183N5O55","Ganglioside GQ1c (d18:1/18:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11950",{"$nulls":4},"BITZGAGOHCTQMK-KNSFWQNXSA-N"]
[41551,2420.18335,"C107H185N5O55","Ganglioside GQ1c (d18:0/18:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11935",{"$nulls":4},"SZMGIWUOPZPSQP-VFOFNJQWSA-N"]
[41552,2431.41504,"C117H216N2O45P2","heptosyl-KDO2-lipid A",null,6,null,null,"Metacyc","superpathway of lipopolysaccharide biosynthesis __ Lipid A-core biosynthesis",{"$nulls":4},"CPD0-929",{"$nulls":3},"QIMAILQIFJFDOU-QSECYARKSA-I"]
[41553,2446.19898,"C109H187N5O55","Ganglioside GQ1c (d18:1/20:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11953",{"$nulls":4},"RWEKXNHIQHNUFY-QYIRSSOTSA-N"]
[41554,{"v":2448.2146,"d":"2448.21460"},"C109H189N5O55","Ganglioside GQ1c (d18:0/20:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11938",{"$nulls":4},"VXMSRMPRWVALSI-VWFXNOPZSA-N"]
[41555,2448.76952,"C88H149N2O74P","oligosaccharide phosphate",{"$nulls":4},"KEGG_Metacyc",null,null,"C03632",null,null,"GLUCOSYL3-MANNOSYL9-N-ACETYLGLUCOSA",{"$nulls":3},"ZRARWAFUFJIPIQ-XPBGTQQFSA-L"]
[41556,{"v":2472.2146,"d":"2472.21460"},"C111H189N5O55","Ganglioside GQ1c (d18:1/22:1(13Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11955",{"$nulls":4},"CIDVSSPVUACBLX-JHVCRTFZSA-N"]
[41557,2474.23023,"C111H191N5O55","Ganglioside GQ1c (d18:0/22:1(13Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11940",{"$nulls":4},"BTZCBAWSUUCIIZ-OUXHULHTSA-N"]
[41558,2474.23023,"C111H191N5O55","Ganglioside GQ1c (d18:1/22:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11954",{"$nulls":4},"DHVDGKFMTMROIY-WJCNVEPPSA-N"]
[41559,2476.24585,"C111H193N5O55","Ganglioside GQ1c (d18:0/22:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11939",{"$nulls":4},"WNNMZKKGAWOKSX-WJCNVEPPSA-N"]
[41560,{"v":2485.3833,"d":"2485.38330"},"C126H210N2O42P2","(Mannosyl)5-(N-acetylglucosaminyl)2-diphosphodolichol",null,6,"Trypanocyc",null,"Metacyc_HMDB","dolichyl-diphosphooligosaccharide biosynthesis",{"$nulls":3},"HMDB12121","CPD-5164",{"$nulls":3},"WMSWZXXUBKPOOZ-CPZBINJNSA-N"]
[41561,2488.24585,"C112H193N5O55","Ganglioside GQ1c (d18:1/23:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11956",{"$nulls":4},"HQUFSSGOJGBUTC-CJGWRXJFSA-N"]
[41562,2490.26148,"C112H195N5O55","Ganglioside GQ1c (d18:0/23:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11941",{"$nulls":4},"SYWOETIEUCTYNV-UOYKXGMQSA-N"]
[41563,2499.45248,"C120H220N4O45P2","L-Ara4N-modified KDO2-Lipid A",null,6.5,null,null,"Metacyc",{"$nulls":5},"L-ARA4N-MODIFIED-KDO2-LIPID-A",{"$nulls":3},"RYVJLJVPSMBXLB-SWFLZAEGSA-L"]
[41564,2500.24585,"C113H193N5O55","Ganglioside GQ1c (d18:1/24:1(15Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11958",{"$nulls":4},"TXMPPKHRKYDPIW-NIOXSAECSA-N"]
[41565,2502.26148,"C113H195N5O55","Ganglioside GQ1c (d18:0/24:1(15Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11943",{"$nulls":4},"BARLFLMGOSURDX-ILYRLRSYSA-N"]
[41566,2502.26148,"C113H195N5O55","Ganglioside GQ1c (d18:1/24:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11957",{"$nulls":4},"YWYYKNFHNZAISF-FUWJUTIGSA-N"]
[41567,{"v":2504.2771,"d":"2504.27710"},"C113H197N5O55","Ganglioside GQ1c (d18:0/24:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11942",{"$nulls":4},"HJVJENCGJIYGNN-NDBWDNBZSA-N"]
[41568,{"v":2516.2771,"d":"2516.27710"},"C114H197N5O55","Ganglioside GQ1c (d18:1/25:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11959",{"$nulls":4},"IIPPHUMDVWEWJA-DRYWNAFGSA-N"]
[41569,2518.29297,"C114H199N5O55","Ganglioside GQ1c (d18:0/25:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11944",{"$nulls":4},"LVJYFZMFHUACMV-ZKFMYSRJSA-N"]
[41570,{"v":2528.2771,"d":"2528.27710"},"C115H197N5O55","Ganglioside GQ1c (d18:1/26:1(17Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11961",{"$nulls":4},"PCICGYBIBGIYRA-IUWLHXSCSA-N"]
[41571,2530.29297,"C115H199N5O55","Ganglioside GQ1c (d18:0/26:1(17Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11946",{"$nulls":4},"AVEFIEYMDCFNCH-XOOKDONOSA-N"]
[41572,2530.29297,"C115H199N5O55","Ganglioside GQ1c (d18:1/26:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11960",{"$nulls":4},"MRMOLQSJSJISNF-WIHPQNJESA-N"]
[41573,2532.30859,"C115H201N5O55","Ganglioside GQ1c (d18:0/26:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11945",{"$nulls":4},"RKMKIQQJJBVECI-WAHZSMFXSA-N"]
[41574,2552.03506,"C119H154N21O40Cl","Ramoplanin A2",{"$nulls":4},"KEGG",null,null,"C12008",{"$nulls":3},"81988-88-7",null,null,"KGZHFKDNSAEOJX-WIFQYKSHSA-N"]
[41575,2623.47842,"C124H228N2O51P2","heptosyl2-KDO2-lipid A",null,6,null,null,"Metacyc","superpathway of lipopolysaccharide biosynthesis __ Lipid A-core biosynthesis",{"$nulls":4},"CPD0-930",{"$nulls":3},"MVLFKXQHQYOOOH-JMRRDJIDSA-I"]
[41576,2647.43628,"C132H220N2O47P2","(Mannosyl)6-(N-acetylglucosaminyl)2-diphosphodolichol",null,null,"Trypanocyc",null,"Metacyc_HMDB","dolichyl-diphosphooligosaccharide biosynthesis",{"$nulls":3},"HMDB12122","CPD-5165",{"$nulls":3},"IOYSGTVJJKIUCN-MGGUUVKLSA-N"]
[41577,2681.24446,"C123H202N2O57P2","(O16 antigen)x2 undecaprenyl diphosphate",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2268"]
[41578,{"v":2701.4291,"d":"2701.42910"},"C124H227N2O54P3","phospho-heptosyl-heptosyl-kdo2-lipidA",null,6,null,null,"Metacyc",{"$nulls":5},"CPD0-2240"]
[41579,2728.12333,"C111H173N21O58","three disacharide linked murein units (tetrapeptide crosslinked tetrapeptide (A2pm->D-ala) & tetrapeptide corsslinked tetrapeptide (A2pm->D-ala)) (middle of chain)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2288"]
[41580,{"v":2746.1339,"d":"2746.13390"},"C111H175N21O59","three disacharide linked murein units (tetrapeptide crosslinked tetrapeptide (A2pm->D-ala), one uncrosslinked tetrapaptide) (middle of chain)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2266"]
[41581,2748.29923,"C127H203N9O52P2","(enterobacterial common antigen)x3 undecaprenyl-diphosphate",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2139"]
[41582,2785.53125,"C130H238N2O56P2","glucosyl-heptosyl2-KDO2-lipid A",null,6,null,null,"Metacyc","superpathway of lipopolysaccharide biosynthesis __ Lipid A-core biosynthesis",{"$nulls":4},"CPD0-932",{"$nulls":3},"HDKHSFRFZFJRSI-MVTQOQRPSA-I"]
[41583,2799.16045,"C114H178N22O59","three disacharide linked murein units (pentapeptide crosslinked tetrapeptide (A2pm->D-ala) tetrapeptide corsslinked tetrapeptide (A2pm->D-ala)) (middle of chain)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2296"]
[41584,2809.48901,"C138H230N2O52P2","(Mannosyl)7-(N-acetylglucosaminyl)2-diphosphodolichol",null,6,"Trypanocyc",null,"Metacyc_HMDB","dolichyl-diphosphooligosaccharide biosynthesis",{"$nulls":3},"HMDB12123","CPD-5166",{"$nulls":3},"VNYRSEASZNQGSH-UDMAQEQJSA-N"]
[41585,2812.68361,"C182H354O17","trehalose-cis-methoxy-di-mycolate",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD1G-852",{"$nulls":3},"RZQKBZRYWGQSEN-BNGQEBJNSA-N"]
[41586,2836.68361,"C184H354O17","trehalose-cis-keto-di-mycolate",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD1G-854",{"$nulls":3},"JMEGKOQDFJPDPC-WRBGCHAJSA-N"]
[41587,2840.71491,"C184H358O17","trehalose-trans-methoxy-di-mycolate",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD1G-853",{"$nulls":3},"ZYSAHCDSMVTKLN-OJVQPHEVSA-N"]
[41588,2843.40643,"C130H212N16O49P2","a peptidoglycan dimer (mycobacteria)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12260"]
[41589,2844.75418,"C131H229N39O31","Melitten",{"$nulls":4},"KEGG",null,null,"C11198",{"$nulls":3},"20449-79-0",null,null,"VDXZNPDIRNWWCW-UHFFFAOYSA-N"]
[41590,2864.71491,"C186H358O17","trehalose-trans-keto-di-mycolate",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD1G-855",{"$nulls":3},"AGNTXTQVQGWABR-CVAONIELSA-N"]
[41591,2865.49758,"C130H239N2O59P3","glucosyl-heptosyl2-KDO2-lipid A-phosphate",null,6,null,null,"Metacyc","superpathway of lipopolysaccharide biosynthesis __ Lipid A-core biosynthesis",{"$nulls":4},"CPD0-933",{"$nulls":3},"ATJQATNWENUQDP-STDFDQCESA-G"]
[41592,2893.49249,"C131H239N2O60P3","heptosyl-phospho-heptosyl-heptosyl-kdo2-lipidA",null,6,null,null,"Metacyc",{"$nulls":5},"CPD0-2238"]
[41593,2907.53297,"C135H224N20O45P2","a peptidoglycan dimer (tetrapeptide)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12308"]
[41594,2911.46903,"C135H220N16O49P2","a peptidoglycan dimer (meso-diaminopimelate containing)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12231"]
[41595,2931.58065,"C136H210N40O31S","Cosyntropin",{"$nulls":3},"Xenobiotics Drugs etc","KEGG",null,null,"C06926",{"$nulls":3},"16960-16-0",3901,null,"ZOEFCCMDUURGSE-CQVUSSRSSA-N"]
[41596,2971.54175,"C144H240N2O57P2","(Mannosyl)8-(N-acetylglucosaminyl)2-diphosphodolichol",null,null,"Trypanocyc",null,"Metacyc_HMDB","dolichyl-diphosphooligosaccharide biosynthesis",{"$nulls":3},"HMDB12124","CPD-5167",{"$nulls":3},"YRUUGXZUKTWFST-JNAUNXQKSA-N"]
[41597,2973.45882,"C131H240N2O63P4","phospho-heptosyl-phospho-heptosyl-heptosyl-kdo2-lipidA",null,6,null,null,"Metacyc",{"$nulls":5},"CPD0-2239"]
[41598,{"v":2977.2558,"d":"2977.25580"},"C120H192N24O63","three linked disacharide pentapeptide murein units (uncrosslinked, middle of chain)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2213"]
[41599,{"v":3049.6072,"d":"3049.60720"},"C141H234N22O47P2","a peptidoglycan dimer (E. faeciums)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12310"]
[41600,3057.56097,"C137H251N2O65P3","glucosyl-heptosyl3-KDO2-lipid A-phosphate",null,6,null,null,"Metacyc","superpathway of lipopolysaccharide biosynthesis __ Lipid A-core biosynthesis",{"$nulls":4},"CPD0-934",{"$nulls":3},"KCQQTPCASKCDHZ-QGOARYOYSA-G"]
[41601,3133.59473,"C150H250N2O62P2","(Mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol",{"$nulls":4},"Metacyc_HMDB","dolichyl-diphosphooligosaccharide biosynthesis",{"$nulls":3},"HMDB12125","CPD-5168",{"$nulls":3},"JECWIAQBRVYUQC-IJJLAIKNSA-N"]
[41602,{"v":3137.5273,"d":"3137.52730"},"C137H252N2O68P4","glucosyl-heptosyl3-KDO2-lipid A-bisphosphate",null,6,null,null,"Metacyc","superpathway of lipopolysaccharide biosynthesis __ Lipid A-core biosynthesis",{"$nulls":4},"CPD0-935",{"$nulls":3},"KVWQNVQKBUIDJM-PTTXZDEDSA-E"]
[41603,3193.51713,"C139H252N2O70P4","kdo-phospho-heptosyl-phospho-heptosyl-heptosyl-kdo2-lipidA",null,6,null,null,"Metacyc",{"$nulls":5},"CPD0-2257"]
[41604,3295.64746,"C156H260N2O67P2","Glucosyl-(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol",null,null,"Trypanocyc",null,"Metacyc_HMDB","dolichyl-diphosphooligosaccharide biosynthesis",{"$nulls":3},"HMDB12232","CPD-5169",{"$nulls":3},"MLMXJWWXMCLAMG-FTSRHZIGSA-N"]
[41605,3299.58012,"C143H262N2O73P4","galactosyl-glucosyl-heptosyl3-KDO2-lipid A-bisphosphate",null,6,null,null,"Metacyc","superpathway of lipopolysaccharide biosynthesis __ Lipid A-core biosynthesis",{"$nulls":4},"CPD0-936",{"$nulls":3},"UGEYOASCEBOEQO-OZMVRWPHSA-E"]
[41606,3339.57503,"C145H262N2O74P4","inner core oligosaccharide lipid A (E coli)",null,6,null,null,"Metacyc",{"$nulls":5},"CPD0-2295"]
[41607,{"v":3351.5452,"d":"3351.54520"},"C143H230N42O37S7","nisin",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12301",{"$nulls":3},"NVNLLIYOARQCIX-GSJOZIGCSA-N"]
[41608,{"v":3355.5217,"d":"3355.52170"},"C151H240N12O67P2","(enterobacterial common antigen)x4 undecaprenyl-diphosphate",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2138"]
[41609,3355.81871,"C149H246N44O42S","Sermorelin",{"$nulls":3},"Xenobiotics Drugs etc","KEGG",null,null,"C08192",{"$nulls":3},"86168-78-7",null,null,"WGWPRVFKDLAUQJ-UHFFFAOYSA-N"]
[41610,3391.73598,"C153H252N28O53P2","a peptidoglycan dimer (S. aureus)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12259"]
[41611,3429.71332,"C145H240N44O48S2","Calcitonin",{"$nulls":4},"KEGG",null,null,"C06865",{"$nulls":3},"9007-12-09",null,null,"BBBFJLBPOGFECG-UHFFFAOYSA-N"]
[41612,{"v":3457.7002,"d":"3457.70020"},"C162H270N2O72P2","(Glucosyl)2(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol",null,null,"Trypanocyc",null,"Metacyc_HMDB","dolichyl-diphosphooligosaccharide biosynthesis",{"$nulls":3},"HMDB12117","CPD-5170",{"$nulls":3},"AALOZWVGCDVETJ-XSNQQLSJSA-N"]
[41613,3461.63294,"C149H272N2O78P4","galactosyl-glucosyl2-heptosyl3-KDO2-lipid A-bisphosphate",null,6,null,null,"Metacyc","superpathway of lipopolysaccharide biosynthesis __ Lipid A-core biosynthesis",{"$nulls":4},"CPD0-937",{"$nulls":3},"LAPWODNPRHFJAO-PBHKDITNSA-E"]
[41614,3501.62786,"C151H272N2O79P4","glucosyl-inner core oligosaccharide lipid A",null,6,null,null,"Metacyc",{"$nulls":5},"CPD0-2247"]
[41615,3623.68577,"C155H282N2O83P4","galactosyl-glucosyl3-heptosyl3-KDO2-lipid A-bisphosphate",{"$nulls":4},"Metacyc","superpathway of lipopolysaccharide biosynthesis __ Lipid A-core biosynthesis",{"$nulls":4},"CPD0-938",{"$nulls":3},"NZUSHJLKDNVQEI-PHOGZBPFSA-E"]
[41616,3663.68068,"C157H282N2O84P4","galactosyl-glucosyl-inner core oligosaccharide lipid A",null,6,null,null,"Metacyc",{"$nulls":5},"CPD0-2258"]
[41617,3815.74915,"C162H294N2O89P4","Lipid A-core",{"$nulls":4},"Metacyc","superpathway of lipopolysaccharide biosynthesis __ Lipid A-core biosynthesis",{"$nulls":4},"CPD0-939",{"$nulls":3},"WGXIKJCOUPNGSG-UHNYCSQFSA-E"]
[41618,3899.74679,"C162H299N2O92P5","lipid A-core 1-diphosphate",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-1151",{"$nulls":3},"HFRHLBATQRPVOL-UHNYCSQFSA-H"]
[41619,4290.82471,"C175H317N5O101P6","LPScore",null,6,null,null,"HMDB",null,null,"c0338",null,"HMDB13471","CPD0-2271",null,59309]
[41620,{"v":4536.71,"d":"4536.71000"},"C198H320N28O87P2","a peptidoglycan with L,D cross-links  (mycobacteria)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-11999"]
[41621,{"v":4536.71,"d":"4536.71000"},"C198H320N28O87P2","a peptidoglycan with D,D cross-links  (mycobacteria)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12000"]
[41622,{"v":4604.828,"d":"4604.82800"},"C203H328N28O87P2","a peptidoglycan with D,D cross-links (meso-diaminopimelate containing)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12261"]
[41623,5224.16846,"C211H376N8O126P6","LPS-o-antigen",{"$nulls":4},"HMDB",null,null,"C00338",null,"HMDB13470","CPD0-2294",null,16412]

{"sheet":"RTcalculator","index":9,"n_rows":159,"n_cols":35,"rows_kept":159,"merged":[[7,14,7,16]],"flags":["formulas_cached_only"]}
["Compound Name  (MW 70 to 400)","standard RT","calculated RT","% error","logD (3.5)","neg (3.5)","pos (3.5)","ROTATABLE BONDS","Phosphates","HBD/MW","logk (exptl)","logk (calc)",null,"MLR Equation","HBD/MW","Phosphates","ROTATABLE BONDS","pos (3.5)","neg (3.5)","logD (3.5)","constant",null,"Compound Name       (if not in RTcalculator)","standard RT",null,"Pathway","Group RT",null,"Map","Group RT",null,"Property",null,"limit","Group    RT"]
["Imidazole-4-acetate",17.98,{"v":11.288610551582888,"d":"11.29"},{"v":-0.3721573664303177,"d":"-37%"},{"v":-1.35,"d":"-1.4"},{"v":0.38686318016308463,"d":"0.4"},0.9994990638291864,2,0,0.016,{"v":1.2513333756857736,"d":"1.25"},{"v":0.6000185702441692,"d":"0.60"},null,"co-efficient",{"v":2.357207192986142,"d":"2.36"},{"v":0.26270743971218824,"d":"0.26"},{"v":-0.06440574100207623,"d":"-0.06"},{"v":0.4082038614512562,"d":"0.41"},{"v":-0.10887559355667313,"d":"-0.11"},{"v":-0.27048096496559704,"d":"-0.27"},{"v":-0.03991398454952423,"d":"-0.04"},null,"Spermidine",34.02,null,"Glycerophosphocholines",7.5,null,"Lipids: Fatty Acyls",5,null,"logP",">",0,5.5]
["N-Acetyl-D-glucosamine",12.09,{"v":12.522877636475377,"d":"12.52"},{"v":0.035804601859005525,"d":"4%"},{"v":-3.22,"d":"-3.2"},{"v":6.651396623738082e-09,"d":"0.0"},5.0631824698113284e-05,2,0,0.023,{"v":0.7043343699505097,"d":"0.70"},{"v":0.7564596734564064,"d":"0.76"},null,"std error",{"v":5.263915191604557,"d":"5.26"},{"v":0.11556217273647999,"d":"0.12"},{"v":0.019816164308847865,"d":"0.02"},{"v":0.06427604206521005,"d":"0.06"},{"v":0.07014348217828299,"d":"0.07"},{"v":0.024637065289586493,"d":"0.02"},{"v":0.10235150223867787,"d":"0.10"},null,"Thiamin diphosphate",34.98,null,"Glycerophosphoethanolamines",6,null,"Lipids: Glycerolipids",5,null,"correction:",null,null,"+"]
["Melatonin",5.71,{"v":6.223172922544074,"d":"6.22"},{"v":0.08987266594467146,"d":"9%"},{"v":1.15,"d":"1.2"},{"v":5.806200570994418e-13,"d":"0.0"},3.981414409756161e-05,4,0,0.009,{"v":-0.8498009906053222,"d":"-0.85"},{"v":-0.5873589412440927,"d":"-0.59"},null,"r-square",{"v":0.8034780904795813,"d":"0.80"},{"v":0.3647793050525407,"d":"0.36"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},null,"1,3-Diaminopropane",34.05,null,"Glycerophosphoserines",6,null,"Lipids: Glycerophospholipids",5.5,null,"pos (3.5)",">",0.5,0.5]
["Phenylhydrazine",5.94,{"v":10.396320022119827,"d":"10.40"},{"v":0.7502222259460988,"d":"75%"},{"v":-0.47,"d":"-0.5"},{"v":0,"d":"0.0"},0.9843983377581704,1,0,0.019,{"v":-0.7236063880446536,"d":"-0.72"},{"v":0.46942846732805,"d":"0.47"},null,"F stat",{"v":102.89369427772893,"d":"103"},151,{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},null,"Taurocholate",4.77,null,"CDP-Glycerols",6,null,"Lipids: Sphingolipids",5.2,null,"neg (3.5)",">",0.5,0.5]
["4-Aminobenzoate",6.02,{"v":7.258769606299337,"d":"7.26"},{"v":0.2057756821095245,"d":"21%"},{"v":0.69,"d":"0.7"},{"v":0.047726721034203924,"d":"0.0"},0.13680688860321005,1,0,0.015,{"v":-0.6831968497067774,"d":"-0.68"},{"v":-0.2049446583632208,"d":"-0.20"},null,"ss",{"v":82.14864303148264,"d":"82.1"},{"v":20.092655150586793,"d":"20.09"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},null,"Folate",10.64,null,"Glycerophosphonocholines",7.5,null,"Lipids: Sterol lipids",5,null,"cation",">",0,1]
["Nicotinate",7.93,{"v":8.921670426271678,"d":"8.92"},{"v":0.12505301718432263,"d":"13%"},{"v":-0.16,"d":"-0.2"},{"v":0.8336624691834381,"d":"0.8"},0.8336624691834381,1,0,0.008,{"v":-0.017654935238720824,"d":"-0.02"},{"v":0.20735362929618395,"d":"0.21"},null,"# stds =",158,{"$nulls":3},"Accuracy windows",{"$nulls":3},"FMN",10.64,null,"Glycerophosphonoethanolamines",6,null,"Lipids: Prenols",5]
["riboflavin",7.77,{"v":7.683281298737242,"d":"7.68"},{"v":-0.011160708013224902,"d":"-1%"},{"v":-0.92,"d":"-0.9"},{"v":0.0003161282318418236,"d":"0.0"},1.4158806022776515e-06,5,0,0.013,{"v":-0.059219359659971334,"d":"-0.06"},{"v":-0.08249034896368891,"d":"-0.08"},null,"Column:","HILIC_Scotmet",{"$nulls":3},"within","<20%",{"v":0.6582278481012658,"d":"66%"},null,"NADH",20.37,null,"Sphingoid bases",7,null,"Lipids: Saccharolipids",5.5]
["Glycerol",10.12,{"v":10.007700223667102,"d":"10.01"},{"v":-0.01109681584317162,"d":"-1%"},{"v":-1.84,"d":"-1.8"},{"v":8.167927442423444e-11,"d":"0.0"},7.583478573642257e-07,2,0,0.033,{"v":0.425267735404344,"d":"0.43"},{"v":0.4067476559031954,"d":"0.41"},null,"Dead volume RT=",4,"min",null,null,"within","<30%",{"v":0.8544303797468354,"d":"85%"},{"$nulls":4},"Phosphonosphingolipids",6,null,"Lipids: Polyketides",5.5]
["Inosine",10.56,{"v":10.846656825766946,"d":"10.85"},{"v":0.02714553274308194,"d":"3%"},{"v":-2.48,"d":"-2.5"},{"v":3.98210067925453e-06,"d":"0.0"},0.00010072536277787116,2,0,0.015,{"v":0.4946962418361071,"d":"0.49"},{"v":0.5374661173842531,"d":"0.54"},null,"MW range:",70,"to",400,null,"within","<40%",{"v":0.9113924050632911,"d":"91%"},{"$nulls":4},"Basic glycosphingolipids",7]
["L-Phenylalanine",13.21,{"v":10.396970237034996,"d":"10.40"},{"v":-0.21294699189742658,"d":"-21%"},{"v":-1.35,"d":"-1.4"},{"v":0.9090909090909091,"d":"0.9"},0.9999987410761731,3,0,0.012,{"v":0.8339954891473249,"d":"0.83"},{"v":0.4695301166930773,"d":"0.47"},null,"pH=",3.5,{"$nulls":3},"within","<50%",{"v":0.9620253164556962,"d":"96%"},{"$nulls":4},"Amphoteric glycosphingolipids",7]
["L-Leucine",13.88,{"v":11.296649981548132,"d":"11.30"},{"v":-0.1861203183322672,"d":"-19%"},{"v":-1.78,"d":"-1.8"},{"v":0.8336624691834381,"d":"0.8"},0.999999000001,3,0,0.015,{"v":0.9042181506398859,"d":"0.90"},{"v":0.6011209750673363,"d":"0.60"},{"$nulls":13},"Acylaminosugars",6]
["L-Tryptophan",14.19,{"v":10.28743258024808,"d":"10.29"},{"v":-0.27502236925665396,"d":"-28%"},{"v":-1.26,"d":"-1.3"},{"v":0.9090909090911086,"d":"0.9"},0.9999987410761731,3,0,0.015,{"v":0.9351124861147427,"d":"0.94"},{"v":0.45225845142511023,"d":"0.45"},{"$nulls":13},"Acylaminosugar glycans",6]
["2-Phenylglycine",14.31,{"v":11.342060159035295,"d":"11.34"},{"v":-0.20740320342171245,"d":"-21%"},{"v":-1.63,"d":"-1.6"},{"v":0.952273278965796,"d":"1.0"},0.9999960189441434,2,0,0.013,{"v":0.946819936908978,"d":"0.95"},{"v":0.6073251177423887,"d":"0.61"},{"$nulls":13},"Amino fatty acids",6.5]
["L-Methionine",14.83,{"v":11.900782651004086,"d":"11.90"},{"v":-0.1975197133510394,"d":"-20%"},{"v":-2.36,"d":"-2.4"},{"v":0.9090909090909091,"d":"0.9"},0.999999000001,4,0,0.013,{"v":0.9960256998930086,"d":"1.00"},{"v":0.6806674631933544,"d":"0.68"},{"$nulls":13},"Nitro fatty acids",6.5]
["Guanine",15.64,{"v":8.729980675551984,"d":"8.73"},{"v":-0.4418170923560113,"d":"-44%"},{"v":-0.59,"d":"-0.6"},{"v":3.99105585656614e-06,"d":"0.0"},0.0019922931508000096,0,0,0.02,{"v":1.0681530811834012,"d":"1.07"},{"v":0.16762675586862502,"d":"0.17"},{"$nulls":13},"Fatty acyl carnitines",7.5]
["Pyridoxine",16.71,{"v":13.899670965315552,"d":"13.90"},{"v":-0.16818246766513753,"d":"-17%"},{"v":-2.32,"d":"-2.3"},{"v":1.2589358221652837e-06,"d":"0.0"},0.9921199511168882,2,0,0.018,{"v":1.156094724081472,"d":"1.16"},{"v":0.9062071596416195,"d":"0.91"},{"$nulls":13},"Ceramide phosphocholines (sphingomyelins)",7.5]
["L-Valine",15.9,{"v":12.590814548632267,"d":"12.59"},{"v":-0.20812487115520337,"d":"-21%"},{"v":-2.14,"d":"-2.1"},{"v":0.8631931113967899,"d":"0.9"},0.9999992056723962,2,0,0.017,{"v":1.0902440389975931,"d":"1.09"},{"v":0.7643991955997695,"d":"0.76"},{"$nulls":13},"Ceramide phosphoethanolamines",6]
["Adenine",16.68,{"v":14.70298317564681,"d":"14.70"},{"v":-0.11852618851038305,"d":"-12%"},{"v":-2.17,"d":"-2.2"},{"v":1.5848929412725076e-07,"d":"0.0"},0.9844109300160787,0,0,0.015,{"v":1.1537315878891892,"d":"1.15"},{"v":0.9842281429523831,"d":"0.98"},{"$nulls":13},"Ceramide phosphoinositols",5.5]
["L-Proline",16.46,{"v":14.559718840985504,"d":"14.56"},{"v":-0.11544843007378476,"d":"-12%"},{"v":-2.71,"d":"-2.7"},{"v":0.975496632449664,"d":"1.0"},0.9999999841510683,1,0,0.017,{"v":1.1362291522394166,"d":"1.14"},{"v":0.9707522918970999,"d":"0.97"},{"$nulls":13},"Basic peptide",21]
["Taurine",16.58,{"v":14.231627615290694,"d":"14.23"},{"v":-0.14163886518150207,"d":"-14%"},{"v":-2.85,"d":"-2.9"},{"v":0.999990000099999,"d":"1.0"},0.9999984151093194,2,0,0.016,{"v":1.1458138901524038,"d":"1.15"},{"v":0.9391893083671886,"d":"0.94"},{"$nulls":13},"Hydrophobic peptide",10]
["trans-4-Hydroxy-L-proline",17.31,{"v":18.598648343010662,"d":"18.60"},{"v":0.07444531155463106,"d":"7%"},{"v":-3.86,"d":"-3.9"},{"v":0.9875672647495387,"d":"1.0"},1.0000003186741948,1,0,0.023,{"v":1.2022212712871296,"d":"1.20"},{"v":1.2946345840628322,"d":"1.29"},{"$nulls":13},"Acidic peptide",15]
["Creatinine",19.1,{"v":10.810387927334745,"d":"10.81"},{"v":-0.4340111032809035,"d":"-43%"},{"v":-1.61,"d":"-1.6"},{"v":0.00788068385033029,"d":"0.0"},0.2847535584844358,0,0,0.009,{"v":1.328400382700988,"d":"1.33"},{"v":0.5321547217854579,"d":"0.53"},{"$nulls":13},"Polar peptide",16]
["N2-Acetyl-L-lysine",19.44,{"v":15.417605738754336,"d":"15.42"},{"v":-0.2069132850435013,"d":"-21%"},{"v":-3.92,"d":"-3.9"},{"v":0.28474724895119957,"d":"0.3"},1.0000197526988588,6,0,0.016,{"v":1.3506671834767396,"d":"1.35"},{"v":1.04886216602695,"d":"1.05"},{"$nulls":13},"Nonpolar peptide",13]
["L-Threonine",18.43,{"v":16.937933558091586,"d":"16.94"},{"v":-0.08095856982682655,"d":"-8%"},{"v":-3.62,"d":"-3.6"},{"v":0.9522732789689583,"d":"1.0"},0.9999972358393519,2,0,0.025,{"v":1.283015011665889,"d":"1.28"},{"v":1.1738692210807393,"d":"1.17"}]
["L-Aspartate",18.38,{"v":16.06475505401186,"d":"16.06"},{"v":-0.1259654486391805,"d":"-13%"},{"v":-3.64,"d":"-3.6"},{"v":1.0089017053085063,"d":"1.0"},0.9999992056723962,3,0,0.023,{"v":1.27954399117301,"d":"1.28"},{"v":1.1039940355555593,"d":"1.10"}]
["L-Glutamine",19.02,{"v":16.99109032818145,"d":"16.99"},{"v":-0.10667243279803101,"d":"-11%"},{"v":-4.15,"d":"-4.2"},{"v":0.9617134961179448,"d":"1.0"},1.0000300368859527,4,0,0.021,{"v":1.3230882852160981,"d":"1.32"},{"v":1.1779694020048912,"d":"1.18"}]
["L-Asparagine",19.47,{"v":19.00330420855539,"d":"19.00"},{"v":-0.02396999442447906,"d":"-2%"},{"v":-4.43,"d":"-4.4"},{"v":0.9693465699685356,"d":"1.0"},0.9999882052319732,3,0,0.023,{"v":1.352608303465084,"d":"1.35"},{"v":1.3219760962944764,"d":"1.32"}]
["dGMP",16.39,{"v":14.46371386820882,"d":"14.46"},{"v":-0.11752813494760096,"d":"-12%"},{"v":-3.94,"d":"-3.9"},{"v":0.997617299219464,"d":"1.0"},0.015602181159549847,4,1,0.014,{"v":1.1305953345211606,"d":"1.13"},{"v":0.9616190888220832,"d":"0.96"}]
["L-Serine",19.62,{"v":18.60458057224524,"d":"18.60"},{"v":-0.051754303147541335,"d":"-5%"},{"v":-4.04,"d":"-4.0"},{"v":0.9693465699702798,"d":"1.0"},0.9999964170511554,2,0,0.029,{"v":1.3622577832916494,"d":"1.36"},{"v":1.2950408562139966,"d":"1.30"}]
["L-Citrulline",20.01,{"v":16.06883465859525,"d":"16.07"},{"v":-0.19695978717664922,"d":"-20%"},{"v":-4.09,"d":"-4.1"},{"v":0.9406490568988173,"d":"0.9"},1.0000043142753003,5,0,0.023,{"v":1.3869191658887328,"d":"1.39"},{"v":1.1043321207447774,"d":"1.10"}]
["Cytidine",21.2,{"v":11.489064868770466,"d":"11.49"},{"v":-0.45806297788818556,"d":"-46%"},-2.8,{"v":8.391508234833373e-10,"d":"0.0"},0.0019917196128456526,2,0,0.016,{"v":1.4586150226995167,"d":"1.46"},{"v":0.6271495779833021,"d":"0.63"}]
["Ethanolamine phosphate",19.7,{"v":16.432212123659326,"d":"16.43"},{"v":-0.16587755717465347,"d":"-17%"},{"v":-2.79,"d":"-2.8"},{"v":0.991098010899991,"d":"1.0"},0.9999498837883978,3,1,0.021,{"v":1.3673663512343717,"d":"1.37"},{"v":1.1339964950737442,"d":"1.13"}]
["Glycine",19.62,{"v":17.694928711848323,"d":"17.69"},{"v":-0.09811780265808753,"d":"-10%"},{"v":-3.57,"d":"-3.6"},{"v":0.9406490568972324,"d":"0.9"},0.9999980047416661,1,0,0.027,{"v":1.3622577832916494,"d":"1.36"},{"v":1.2307312361670955,"d":"1.23"}]
["sn-glycero-3-Phosphocholine",20.12,{"v":15.037164039959055,"d":"15.04"},{"v":-0.252626041751538,"d":"-25%"},{"v":-4.05,"d":"-4.1"},{"v":1.9754966325298913,"d":"2.0"},1.0000004421201913,8,1,0.008,{"v":1.3937663759585917,"d":"1.39"},{"v":1.014973766291136,"d":"1.01"}]
["L-Cystine",23.22,{"v":28.937150731986968,"d":"28.94"},{"v":0.24621665512433114,"d":"25%"},{"v":-6.19,"d":"-6.2"},{"v":1.92821632164279,"d":"1.9"},1.999992105575685,7,0,0.017,{"v":1.5696570424222558,"d":"1.57"},{"v":1.830064327697252,"d":"1.83"}]
["D-Glucosamine",24.72,{"v":33.82321184524059,"d":"33.82"},{"v":0.36825290636086544,"d":"37%"},{"v":-6.06,"d":"-6.1"},{"v":6.6456311745379434e-09,"d":"0.0"},0.9999805633880454,1,0,0.028,{"v":1.6448050562713916,"d":"1.64"},{"v":2.008992650171185,"d":"2.01"}]
["meso-2,6-Diaminoheptanedioate",24.97,{"v":28.71536509341047,"d":"28.72"},{"v":0.14999459725312256,"d":"15%"},{"v":-5.86,"d":"-5.9"},{"v":1.8686219263493036,"d":"1.9"},1.9999975035546838,6,0,0.021,{"v":1.656798483793938,"d":"1.66"},{"v":1.8211307576687261,"d":"1.82"}]
["L-Histidine",27.31,{"v":26.49901886864478,"d":"26.50"},{"v":-0.02969539111516734,"d":"-3%"},{"v":-4.46,"d":"-4.5"},{"v":0.9754966327008526,"d":"1.0"},1.9974928224420336,3,0,0.019,{"v":1.762588091927775,"d":"1.76"},{"v":1.7271773413017117,"d":"1.73"}]
["L-2,4-Diaminobutanoate",28.29,{"v":51.24473316566596,"d":"51.24"},{"v":0.8114080298927524,"d":"81%"},{"v":-7.12,"d":"-7.1"},{"v":0.9090909090909091,"d":"0.9"},1.9999839928299659,3,0,0.025,{"v":1.8037703818941904,"d":"1.80"},{"v":2.4690468192135966,"d":"2.47"}]
["L-Lysine",28.98,{"v":36.154637233020004,"d":"36.15"},{"v":0.2475720232236026,"d":"25%"},{"v":-6.19,"d":"-6.2"},{"v":0.8631931113967899,"d":"0.9"},1.999998582586879,5,0,0.021,{"v":1.831781143577541,"d":"1.83"},{"v":2.084262316581495,"d":"2.08"}]
["L-Arginine",28.77,{"v":37.77696587641426,"d":"37.78"},{"v":0.3130679831913194,"d":"31%"},{"v":-6.38,"d":"-6.4"},{"v":0.9264124438824265,"d":"0.9"},1.9999977353273863,5,0,0.023,{"v":1.8233388823813776,"d":"1.82"},{"v":2.133484726107704,"d":"2.13"}]
["Thiamin",33.43,{"v":28.187438699355905,"d":"28.19"},{"v":-0.15682205505964986,"d":"-16%"},{"v":-4.68,"d":"-4.7"},{"v":1.0001584893182462e-12,"d":"0.0"},1.9901023164265286,4,0,0.008,{"v":1.9957202011254909,"d":"2.00"},{"v":1.799539075273344,"d":"1.80"}]
["S-Adenosyl-L-methionine",32.59,{"v":30.741640551279154,"d":"30.74"},{"v":-0.05671554000370816,"d":"-6%"},{"v":-4.38,"d":"-4.4"},{"v":0.9843983390569065,"d":"1.0"},3.1418330072488447,7,0,0.013,{"v":1.9667626452143299,"d":"1.97"},{"v":1.899927560627044,"d":"1.90"}]
["Putrescine",35.92,{"v":53.04851481188396,"d":"53.05"},{"v":0.4768517486604666,"d":"48%"},{"v":-6.91,"d":"-6.9"},{"v":0,"d":"0.0"},1.999999501892998,3,0,0.023,{"v":2.0769384114617173,"d":"2.08"},{"v":2.506515545368514,"d":"2.51"}]
["4-Coumarate",5.67,{"v":6.132244383367452,"d":"6.13"},{"v":0.08152458260448883,"d":"8%"},{"v":1.71,"d":"1.7"},{"v":0.24025407335104215,"d":"0.2"},3.1622776591683797e-10,2,0,0.012,{"v":-0.8734707346912269,"d":"-0.87"},{"v":-0.6291192350404318,"d":"-0.63"}]
["(R)-3-Hydroxybutanoate",6.65,{"v":7.932179183265512,"d":"7.93"},{"v":0.19280889973917464,"d":"19%"},{"v":-0.44,"d":"-0.4"},{"v":0.11181576977874783,"d":"0.1"},7.943276037674389e-07,2,0,0.019,{"v":-0.41173472112175963,"d":"-0.41"},{"v":-0.01710058935813967,"d":"-0.02"}]
["Phthalate",5.9,{"v":6.691399929163508,"d":"6.69"},{"v":0.13413558121415375,"d":"13%"},{"v":0.62,"d":"0.6"},{"v":0.8091409811859082,"d":"0.8"},0,2,0,0.012,{"v":-0.7444404749474957,"d":"-0.74"},{"v":-0.3962328831141578,"d":"-0.40"}]
["Fumarate",6.21,{"v":7.607421098299152,"d":"7.61"},{"v":0.22502755206105512,"d":"23%"},{"v":-0.34,"d":"-0.3"},{"v":0.6118157697781169,"d":"0.6"},0,2,0,0.017,{"v":-0.5933018455902291,"d":"-0.59"},{"v":-0.10330122126653464,"d":"-0.10"}]
["Methylmalonate",6.37,{"v":8.00843199679898,"d":"8.01"},{"v":0.2572106745367314,"d":"26%"},{"v":-0.85,"d":"-0.9"},{"v":0.9106732943717109,"d":"0.9"},0,2,0,0.017,{"v":-0.5234044059728508,"d":"-0.52"},{"v":0.0021057804869142743,"d":"0.00"}]
["3,4-Dihydroxyphenylacetate",6.81,{"v":6.742691586822505,"d":"6.74"},{"v":-0.009883761112701114,"d":"-1%"},{"v":0.75,"d":"0.8"},{"v":0.44268995175934517,"d":"0.4"},3.1697863844198445e-10,2,0,0.018,{"v":-0.35310987777423636,"d":"-0.35"},{"v":-0.3773545919341057,"d":"-0.38"}]
["Thymidine",7.12,{"v":8.705792737605313,"d":"8.71"},{"v":0.22272369910186973,"d":"22%"},{"v":-1.12,"d":"-1.1"},{"v":3.1627248860625953e-07,"d":"0.0"},5.388687581047983e-07,2,0,0.012,{"v":-0.2484613592984996,"d":"-0.25"},{"v":0.1624998860575787,"d":"0.16"}]
["Phenolsulfonphthalein",4.74,{"v":5.127536427607052,"d":"5.13"},{"v":0.08175874000148774,"d":"8%"},{"v":4.11,"d":"4.1"},{"v":2.496445316343875e-06,"d":"0.0"},6.324555318336759e-10,2,0,0.006,{"v":-1.687399453903812,"d":"-1.69"},{"v":-1.2662592609481587,"d":"-1.27"}]
["Pyruvate",6.73,{"v":7.998341199153562,"d":"8.00"},{"v":0.1884608022516436,"d":"19%"},{"v":-0.61,"d":"-0.6"},{"v":0.7992399910868982,"d":"0.8"},7.943282347242191e-14,1,0,0.011,{"v":-0.3819927519230221,"d":"-0.38"},{"v":-0.00041478622352246475,"d":"-0.00"}]
["Malonate",7.12,{"v":8.71407631432901,"d":"8.71"},{"v":0.22388712279901815,"d":"22%"},{"v":-1.44,"d":"-1.4"},{"v":0.9303777295015787,"d":"0.9"},0,2,0,0.019,{"v":-0.2484613592984996,"d":"-0.25"},{"v":0.1642586321321255,"d":"0.16"}]
["(R)-2-Hydroxyglutarate",7.59,{"v":8.077018283439232,"d":"8.08"},{"v":0.06416578174429935,"d":"6%"},{"v":-1.31,"d":"-1.3"},{"v":0.7794743509855538,"d":"0.8"},5.0118720850840946e-08,4,0,0.02,{"v":-0.10814215861970315,"d":"-0.11"},{"v":0.01907154723972647,"d":"0.02"}]
["Deoxyuridine",7.84,{"v":9.241663941368717,"d":"9.24"},{"v":0.17878366599090784,"d":"18%"},{"v":-1.51,"d":"-1.5"},{"v":6.310017689626648e-07,"d":"0.0"},5.328617147866801e-07,2,0,0.013,{"v":-0.040821994520255166,"d":"-0.04"},{"v":0.27034463286871213,"d":"0.27"}]
["Xanthine",8.84,{"v":8.264502322563345,"d":"8.26"},{"v":-0.06510154722134102,"d":"-7%"},{"v":-0.21,"d":"-0.2"},{"v":2.7116058398696226e-06,"d":"0.0"},6.309569463732736e-07,0,0,0.02,{"v":0.1906203596086497,"d":"0.19"},{"v":0.0640311242843406,"d":"0.06"}]
["Gallate",8.84,{"v":7.151761105253813,"d":"7.15"},{"v":-0.19097725053689893,"d":"-19%"},{"v":0.59,"d":"0.6"},{"v":0.28475124996429274,"d":"0.3"},3.148808167711737e-10,1,0,0.024,{"v":0.1906203596086497,"d":"0.19"},{"v":-0.2383329834769667,"d":"-0.24"}]
["Uridine",9.23,{"v":10.752064151557896,"d":"10.75"},{"v":0.1649040250875293,"d":"16%"},{"v":-2.42,"d":"-2.4"},{"v":6.317879092563051e-07,"d":"0.0"},4.465499744182901e-07,2,0,0.016,{"v":0.268116916956941,"d":"0.27"},{"v":0.5235538972479867,"d":"0.52"}]
["cis-Aconitate",6.84,{"v":7.7494180042513845,"d":"7.75"},{"v":0.13295584857476384,"d":"13%"},{"v":-1.18,"d":"-1.2"},{"v":1.1609290962441934,"d":"1.2"},0,4,0,0.017,{"v":-0.342490308946776,"d":"-0.34"},{"v":-0.06469373204845887,"d":"-0.06"}]
["L-Rhamnose",11.35,{"v":10.781256816205845,"d":"10.78"},{"v":-0.05010953161181979,"d":"-5%"},{"v":-1.89,"d":"-1.9"},{"v":1.6546965823654115e-08,"d":"0.0"},2.0751777101916437e-07,0,0,0.024,{"v":0.6084059521048546,"d":"0.61"},{"v":0.5278680947751162,"d":"0.53"}]
["Orotate",8.69,{"v":9.879950350799266,"d":"9.88"},{"v":0.13693329698495588,"d":"14%"},{"v":-1.98,"d":"-2.0"},{"v":0.8336631002198174,"d":"0.8"},3.1622776591683797e-10,1,0,0.019,{"v":0.15913822133829728,"d":"0.16"},{"v":0.3852539570133749,"d":"0.39"}]
["MOPS",14.18,{"v":12.552641463653039,"d":"12.55"},{"v":-0.11476435376212699,"d":"-11%"},{"v":-2.76,"d":"-2.8"},{"v":0.9999683782233667,"d":"1.0"},0.99960205125728,4,0,0.005,{"v":0.9341306500024861,"d":"0.93"},{"v":0.7599458172329947,"d":"0.76"}]
["D-Gluconic acid",14.52,{"v":11.818251467070993,"d":"11.82"},{"v":-0.18607083560117121,"d":"-19%"},{"v":-3.77,"d":"-3.8"},{"v":0.5573116347053761,"d":"0.6"},5.746051353200961e-07,5,0,0.031,{"v":0.9669838461896731,"d":"0.97"},{"v":0.6701665708744133,"d":"0.67"}]
["D-Galacturonate",15.53,{"v":12.197400941512134,"d":"12.20"},{"v":-0.21459105334757667,"d":"-21%"},{"v":-3.08,"d":"-3.1"},{"v":0.6661394411300878,"d":"0.7"},1.9118068432325693e-07,1,0,0.026,{"v":1.058657973161077,"d":"1.06"},{"v":0.7175227845562229,"d":"0.72"}]
["D-Galactarate",15.96,{"v":11.797277219054424,"d":"11.80"},{"v":-0.26082222938255495,"d":"-26%"},{"v":-4.09,"d":"-4.1"},{"v":1.3336624701536894,"d":"1.3"},1.5788932428074068e-07,5,0,0.029,{"v":1.095273387402595,"d":"1.10"},{"v":0.6674802371547747,"d":"0.67"}]
["3',5'-Cyclic AMP",15.19,{"v":24.450256689340847,"d":"24.45"},{"v":0.6096284851442296,"d":"61%"},{"v":-4.04,"d":"-4.0"},{"v":0.9804376969217498,"d":"1.0"},1.1418342063651115,1,1,0.009,{"v":1.0287261612039431,"d":"1.03"},{"v":1.631701073336151,"d":"1.63"}]
["UMP",13.17,{"v":16.326004498673413,"d":"16.33"},{"v":0.23963587689243834,"d":"24%"},{"v":-4.56,"d":"-4.6"},{"v":0.9965961383205072,"d":"1.0"},1.3032230840142056e-07,4,1,0.015,{"v":0.8296429251484828,"d":"0.83"},{"v":1.1254168563944098,"d":"1.13"}]
["IMP",13.87,{"v":16.531790640158363,"d":"16.53"},{"v":0.19190992358748116,"d":"19%"},{"v":-4.63,"d":"-4.6"},{"v":0.9970083925215197,"d":"1.0"},6.351405001709099e-05,4,1,0.014,{"v":0.9032054923254995,"d":"0.90"},{"v":1.1419743058105878,"d":"1.14"}]
["L-Cysteate",16.08,{"v":21.19260843016935,"d":"21.19"},{"v":0.31794828545829307,"d":"32%"},{"v":-5.39,"d":"-5.4"},{"v":1.9950068117296778,"d":"2.0"},0.9999949881527824,3,0,0.018,{"v":1.105256831386778,"d":"1.11"},{"v":1.45818518790176,"d":"1.46"}]
["CMP",19.87,{"v":17.706248311222442,"d":"17.71"},{"v":-0.10889540456857368,"d":"-11%"},{"v":-4.95,"d":"-5.0"},{"v":0.9953123737653189,"d":"1.0"},0.00125745672580661,4,1,0.015,{"v":1.3781361734184272,"d":"1.38"},{"v":1.231557448851938,"d":"1.23"}]
["D-glucose 6-phosphate",17.97,{"v":19.418688253986137,"d":"19.42"},{"v":0.08061704251453188,"d":"8%"},{"v":-5.08,"d":"-5.1"},{"v":0.9970044269973433,"d":"1.0"},2.0751777101916437e-07,3,1,0.023,{"v":1.2506178121489797,"d":"1.25"},{"v":1.3492859355619384,"d":"1.35"}]
["L-Glutamate",18.08,{"v":14.43684563054883,"d":"14.44"},{"v":-0.20150190096521944,"d":"-20%"},{"v":-3.41,"d":"-3.4"},{"v":1.112303521052874,"d":"1.1"},0.999999000001,4,0,0.02,{"v":1.2584609896100056,"d":"1.26"},{"v":0.9590480330125735,"d":"0.96"}]
["D-glucose",14.97,{"v":12.503568264011685,"d":"12.50"},{"v":-0.16475829899721547,"d":"-16%"},{"v":-2.93,"d":"-2.9"},{"v":1.657183372740208e-08,"d":"0.0"},5.111561830765816e-07,1,0,0.028,{"v":1.0088699131672483,"d":"1.01"},{"v":0.7541915100528704,"d":"0.75"}]
["Hypoxanthine",9.66,{"v":8.337672232602163,"d":"8.34"},{"v":-0.1368869324428403,"d":"-14%"},{"v":-0.11,"d":"-0.1"},{"v":6.30953761540778e-06,"d":"0.0"},0.13681190676125993,0,0,0.015,{"v":0.34712953109520095,"d":"0.35"},{"v":0.08104349116928616,"d":"0.08"}]
["L-cystathionine",23.56,{"v":28.63075956506816,"d":"28.63"},{"v":0.21522748578387785,"d":"22%"},{"v":-6.12,"d":"-6.1"},{"v":1.8895286052183295,"d":"1.9"},1.9999962067753934,7,0,0.018,{"v":1.5871923034867805,"d":"1.59"},{"v":1.8177016895572689,"d":"1.82"}]
["Thiopurine S-methylether",6.31,{"v":6.669185045922512,"d":"6.67"},{"v":0.05692314515412236,"d":"6%"},{"v":1.11,"d":"1.1"},{"v":0,"d":"0.0"},7.945813717573254e-05,1,0,0,{"v":-0.5490468365861886,"d":"-0.55"},{"v":-0.4045211615449943,"d":"-0.40"}]
["Biotin",6.42,{"v":6.631189207393062,"d":"6.63"},{"v":0.03289551517025886,"d":"3%"},{"v":0.27,"d":"0.3"},{"v":0.11181576987811687,"d":"0.1"},3.98105585666614e-06,5,0,0.012,{"v":-0.5025268209512956,"d":"-0.50"},{"v":-0.4188584470168859,"d":"-0.42"}]
["Pantothenate",6.8,{"v":7.941573612111261,"d":"7.94"},{"v":0.16787847236930314,"d":"17%"},{"v":-1.41,"d":"-1.4"},{"v":0.1118157704126346,"d":"0.1"},5.518068905229723e-07,6,0,0.018,{"v":-0.35667494393873245,"d":"-0.36"},{"v":-0.014714323609707994,"d":"-0.01"}]
["thymine",6.98,{"v":8.520022186728095,"d":"8.52"},{"v":0.2206335511071769,"d":"22%"},{"v":-0.46,"d":"-0.5"},{"v":3.1625928879347025e-07,"d":"0.0"},3.1622776501683797e-09,0,0,0.016,{"v":-0.2943710606025774,"d":"-0.29"},{"v":0.12222254128036485,"d":"0.12"}]
["Uracil",7.78,{"v":9.060289432438882,"d":"9.06"},{"v":0.16456162370679714,"d":"16%"},{"v":-0.86,"d":"-0.9"},{"v":5.012371011621143e-07,"d":"0.0"},9.999999990000001e-10,0,0,0.018,{"v":-0.05657035148839423,"d":"-0.06"},{"v":0.23512932063035674,"d":"0.24"}]
["Nicotinamide",9.53,{"v":9.586599042043101,"d":"9.59"},{"v":0.005939039039150234,"d":"1%"},{"v":-0.71,"d":"-0.7"},{"v":1.2589254116356768e-10,"d":"0.0"},0.5573120318693049,1,0,0.008,{"v":0.3238934544143527,"d":"0.32"},{"v":0.33407634054645174,"d":"0.33"}]
["5-Oxoproline",7.47,{"v":8.842761572003223,"d":"8.84"},{"v":0.18376995609146227,"d":"18%"},{"v":-1.14,"d":"-1.1"},{"v":0.4426883662628261,"d":"0.4"},5.011847217534302e-06,1,0,0.015,{"v":-0.14213976716112287,"d":"-0.14"},{"v":0.19119076962186038,"d":"0.19"}]
["5'-Methylthioadenosine",11.01,{"v":12.516375886078611,"d":"12.52"},{"v":0.13681888156935618,"d":"14%"},{"v":-1.89,"d":"-1.9"},{"v":1.0316237756006838e-09,"d":"0.0"},1.1123036271215976,3,0,0.01,{"v":0.561043339926608,"d":"0.56"},{"v":0.7556965237440425,"d":"0.76"}]
["Deoxyadenosine",13.29,{"v":14.83465182730435,"d":"14.83"},{"v":0.11622662357444329,"d":"12%"},{"v":-2.48,"d":"-2.5"},{"v":4.48235893900124e-11,"d":"0.0"},1.1418346821823613,2,0,0.012,{"v":0.8426441917058565,"d":"0.84"},{"v":0.9964551392777652,"d":"1.00"}]
["5-Methoxytryptamine",14.19,{"v":11.745513183271264,"d":"11.75"},{"v":-0.17226827461090458,"d":"-17%"},-1.7,{"v":1.2589254117941556e-14,"d":"0.0"},0.9999995027940892,3,0,0.011,{"v":0.9351124861147427,"d":"0.94"},{"v":0.6608193704984917,"d":"0.66"}]
["L-Kynurenine",13.75,{"v":12.894424725253941,"d":"12.89"},{"v":-0.06222365634516791,"d":"-6%"},{"v":-2.24,"d":"-2.2"},{"v":0.9950131212635632,"d":"1.0"},1.3868600175792283,4,0,0.014,{"v":0.8909729238898652,"d":"0.89"},{"v":0.799130283960864,"d":"0.80"}]
["Adenosine",13.88,{"v":17.752208472854015,"d":"17.75"},{"v":0.2789775556811249,"d":"28%"},{"v":-3.38,"d":"-3.4"},{"v":1.0448235883900124e-09,"d":"0.0"},1.112303940186986,2,0,0.015,{"v":0.9042181506398859,"d":"0.90"},{"v":1.2349050663028525,"d":"1.23"}]
["Guanosine",12.86,{"v":11.396357866651158,"d":"11.40"},{"v":-0.11381354069586637,"d":"-11%"},{"v":-2.71,"d":"-2.7"},{"v":2.005710142745692e-07,"d":"0.0"},0.019562974195271532,2,0,0.018,{"v":0.7952524034970989,"d":"0.80"},{"v":0.6146933377475347,"d":"0.61"}]
["6-Methylaminopurine",15.11,{"v":13.046802593519114,"d":"13.05"},{"v":-0.13654516257318897,"d":"-14%"},{"v":-1.81,"d":"-1.8"},{"v":1.9952619168617918e-07,"d":"0.0"},0.9804476991896991,1,0,0.013,{"v":1.021551242531648,"d":"1.02"},{"v":0.8161170295816523,"d":"0.82"}]
["L-isoleucine",14.66,{"v":11.140458164182878,"d":"11.14"},{"v":-0.24007788784564274,"d":"-24%"},-1.7,{"v":0.8336624691834381,"d":"0.8"},0.9999992056723962,3,0,0.015,{"v":0.9802040576178078,"d":"0.98"},{"v":0.5794825818259467,"d":"0.58"}]
["Pyridoxal",17.05,{"v":9.469739388165035,"d":"9.47"},{"v":-0.4445900652102619,"d":"-44%"},{"v":-0.47,"d":"-0.5"},{"v":3.1621782942879015e-05,"d":"0.0"},0.7992403078157514,2,0,0.012,{"v":1.1824937726488118,"d":"1.18"},{"v":0.31293661033348075,"d":"0.31"}]
["L-Tyrosine",16.03,{"v":10.955197819613467,"d":"10.96"},{"v":-0.3165815458756415,"d":"-32%"},{"v":-1.64,"d":"-1.6"},{"v":0.969347071155267,"d":"1.0"},0.9999980050578938,3,0,0.017,{"v":1.101109168866697,"d":"1.10"},{"v":0.5531949066423234,"d":"0.55"}]
["Methylcysteine",15.55,{"v":12.944123135407837,"d":"12.94"},{"v":-0.16758050576155392,"d":"-17%"},{"v":-2.57,"d":"-2.6"},{"v":0.9264124438824265,"d":"0.9"},0.9999980047416661,3,0,0.015,{"v":1.060391075847912,"d":"1.06"},{"v":0.804702322573736,"d":"0.80"}]
["4-Trimethylammoniobutanoate",18.04,{"v":16.811270323591216,"d":"16.81"},{"v":-0.06811140113130724,"d":"-7%"},{"v":-3.87,"d":"-3.9"},{"v":0.09090909090909091,"d":"0.1"},1,4,0,0.007,{"v":1.2556160374777743,"d":"1.26"},{"v":1.1640309164287657,"d":"1.16"}]
["Betaine",16.71,{"v":15.751132067614172,"d":"15.75"},{"v":-0.057382880453969394,"d":"-6%"},{"v":-3.88,"d":"-3.9"},{"v":1.9406490568972323,"d":"1.9"},1,2,0,0,{"v":1.156094724081472,"d":"1.16"},{"v":1.0776552210092119,"d":"1.08"}]
["L-2-Aminoadipate",17.42,{"v":12.649908273362602,"d":"12.65"},{"v":-0.2738284573270608,"d":"-27%"},{"v":-2.95,"d":"-3.0"},{"v":1.0811623397464014,"d":"1.1"},0.999999000001,5,0,0.019,{"v":1.2104517704236453,"d":"1.21"},{"v":0.7712543555321346,"d":"0.77"}]
["4-(beta-Acetylaminoethyl)imidazole",18.72,{"v":8.629275575639163,"d":"8.63"},{"v":-0.5390344243782498,"d":"-54%"},{"v":-1.09,"d":"-1.1"},{"v":3.9810717055191206e-12,"d":"0.0"},0.16636916844212682,3,0,0.007,{"v":1.3029127521808395,"d":"1.30"},{"v":0.14610603159172808,"d":"0.15"}]
["Methylguanidine",18.78,{"v":19.84361903790311,"d":"19.84"},{"v":0.05663573151773744,"d":"6%"},{"v":-3.37,"d":"-3.4"},{"v":0,"d":"0.0"},1.000039808631038,0,0,0.041,{"v":1.3069805544001651,"d":"1.31"},{"v":1.3764724737851346,"d":"1.38"}]
["1-Aminocyclopropane-1-carboxylate",18.4,{"v":15.133105844281364,"d":"15.13"},{"v":-0.17754859541949106,"d":"-18%"},{"v":-2.87,"d":"-2.9"},{"v":0.952273278965796,"d":"1.0"},0.9999987410761731,1,0,0.02,{"v":1.2809338454620642,"d":"1.28"},{"v":1.0236288168375143,"d":"1.02"}]
["L-Carnitine",19.13,{"v":18.385181763728866,"d":"18.39"},{"v":-0.038934565408841236,"d":"-4%"},{"v":-4.74,"d":"-4.7"},{"v":1.1663375309165618,"d":"1.2"},1.0000000794328172,4,0,0.006,{"v":1.3303851666803739,"d":"1.33"},{"v":1.2799042714470914,"d":"1.28"}]
["L-Alanine",18.51,{"v":15.672160235057058,"d":"15.67"},{"v":-0.15331387168789537,"d":"-15%"},{"v":-3.01,"d":"-3.0"},{"v":0.9090909090909091,"d":"0.9"},0.999999000001,1,0,0.022,{"v":1.288543705776206,"d":"1.29"},{"v":1.0709121781640965,"d":"1.07"}]
["dAMP",17.34,{"v":22.52922889472674,"d":"22.53"},{"v":0.2992634887385663,"d":"30%"},{"v":-4.37,"d":"-4.4"},{"v":0.9965955065757375,"d":"1.0"},1.1418343660805876,4,1,0.012,{"v":1.204472679367587,"d":"1.20"},{"v":1.5330550644273482,"d":"1.53"}]
["4-Aminobutanoate",19.58,{"v":16.960070541541917,"d":"16.96"},{"v":-0.13380640747998374,"d":"-13%"},{"v":-3.57,"d":"-3.6"},{"v":0.09090909090909091,"d":"0.1"},0.9999998004738083,3,0,0.019,{"v":1.3596936793227115,"d":"1.36"},{"v":1.1755787728096345,"d":"1.18"}]
["L-homoserine",18.75,{"v":17.371583439204215,"d":"17.37"},{"v":-0.07351554990910851,"d":"-7%"},{"v":-3.98,"d":"-4.0"},{"v":0.9522732789661942,"d":"1.0"},0.999999263665493,3,0,0.025,{"v":1.3049487216659381,"d":"1.30"},{"v":1.20683745523304,"d":"1.21"}]
["Choline",20.18,{"v":22.352874415523306,"d":"22.35"},{"v":0.10767464893574363,"d":"11%"},{"v":-4.66,"d":"-4.7"},{"v":3.162277660068379e-11,"d":"0.0"},1.0000001995261918,2,0,0.01,{"v":1.397481550510455,"d":"1.40"},{"v":1.5234918450110422,"d":"1.52"}]
["AMP",17.96,{"v":27.74796084322647,"d":"27.75"},{"v":0.5449866839212956,"d":"54%"},{"v":-5.27,"d":"-5.3"},{"v":0.9965955075757376,"d":"1.0"},1.1418342662985643,4,1,0.014,{"v":1.2499017362143359,"d":"1.25"},{"v":1.781202306442075,"d":"1.78"}]
["cytosine",19.98,{"v":12.200327996142974,"d":"12.20"},{"v":-0.3893729731660173,"d":"-39%"},{"v":-1.63,"d":"-1.6"},{"v":5.011869824387541e-07,"d":"0.0"},0.6724094369245558,0,0,0.018,{"v":1.385043579218238,"d":"1.39"},{"v":0.7178797918799878,"d":"0.72"}]
["dCMP",19.02,{"v":14.71047408881253,"d":"14.71"},{"v":-0.22657864937894162,"d":"-23%"},{"v":-4.04,"d":"-4.0"},{"v":0.9984300761291642,"d":"1.0"},0.012432935780634093,4,1,0.013,{"v":1.3230882852160981,"d":"1.32"},{"v":0.9849277883556242,"d":"0.98"}]
["1-Aminopropan-2-ol",20.21,{"v":20.723471586173254,"d":"20.72"},{"v":0.025406807826484565,"d":"3%"},{"v":-3.93,"d":"-3.9"},{"v":1.5848931924585992e-12,"d":"0.0"},0.9999998366293426,1,0,0.027,{"v":1.3993339746276943,"d":"1.40"},{"v":1.4305188557363724,"d":"1.43"}]
["Ala-Gly",20.68,{"v":20.435303308625738,"d":"20.44"},{"v":-0.011832528596434338,"d":"-1%"},{"v":-4.55,"d":"-4.6"},{"v":0.3868631798481158,"d":"0.4"},0.9999874172139428,3,0,0.021,{"v":1.4279160358107101,"d":"1.43"},{"v":1.4131373008686368,"d":"1.41"}]
["Glycylglycine",21.77,{"v":22.92696553791182,"d":"22.93"},{"v":0.0531449489164823,"d":"5%"},-5.1,{"v":0.5000000000015848,"d":"0.5"},0.9999748857476981,3,0,0.023,{"v":1.4912172810466693,"d":"1.49"},{"v":1.554293292145453,"d":"1.55"}]
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["O-Acetyl-L-serine",15.15,{"v":14.965761433335233,"d":"14.97"},{"v":-0.01216096149602424,"d":"-1%"},{"v":-3.59,"d":"-3.6"},{"v":0.975496632449664,"d":"1.0"},0.9999920567933372,4,0,0.014,{"v":1.0251451367862372,"d":"1.03"},{"v":1.0084834605036013,"d":"1.01"}]
["L-cysteine",16.91,{"v":14.807139829313709,"d":"14.81"},{"v":-0.12435601245927212,"d":"-12%"},{"v":-2.95,"d":"-3.0"},{"v":0.9406492564234241,"d":"0.9"},0.9999974881199575,2,0,0.025,{"v":1.1717078437386605,"d":"1.17"},{"v":0.993912649889868,"d":"0.99"}]
["gamma-L-Glutamyl-L-cysteine",16,{"v":13.904281356899995,"d":"13.90"},{"v":-0.1309824151937503,"d":"-13%"},{"v":-4.01,"d":"-4.0"},{"v":1.3093574590559165,"d":"1.3"},1.000017956966796,7,0,0.02,{"v":1.0986122886681098,"d":"1.10"},{"v":0.906672762829581,"d":"0.91"}]
["glutathione",16.75,{"v":15.720314586121125,"d":"15.72"},{"v":-0.061473756052470144,"d":"-6%"},{"v":-5.13,"d":"-5.1"},{"v":1.362360128528799,"d":"1.4"},1.000017956966796,9,0,0.02,{"v":1.1592369104845446,"d":"1.16"},{"v":1.0750292644879493,"d":"1.08"}]
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[{"$nulls":25},"Nitro fatty acids",4]
[{"$nulls":25},"Fatty acyl carnitines",4]
[{"$nulls":25},"Ceramide phosphocholines (sphingomyelins)",4]
[{"$nulls":25},"Ceramide phosphoethanolamines",4]
[{"$nulls":25},"Ceramide phosphoinositols",4]
[{"$nulls":25},"Basic peptide",16]
[{"$nulls":25},"Hydrophobic peptide",10]
[{"$nulls":25},"Acidic peptide",16]
[{"$nulls":25},"Polar peptide",14]
[{"$nulls":25},"Nonpolar peptide",13]

{"sheet":"Targeted","index":12,"n_rows":8,"n_cols":10,"rows_kept":8,"flags":["formulas_cached_only"]}
["MyList","Rtexpected (optional)","Formula (optional)","Isomers","Exact Mass (optional)","KEGGid#","RT found","Mass found","ppm","Isomeric peaks"]
["L-Glutamine",null,"C5H10N2O3"]
["Adenosine",null,"C10H13N5O4"]
["AMP",null,"C10H14N5O7P"]
["Choline",null,"C5H13NO"]
["Pyruvate",null,"C3H4O3"]
["L-Arginine",null,"C6H14N4O2"]
["D-glucose 6-phosphate",null,"C6H13O9P"]

{"sheet":"TOOLS","index":13,"n_rows":5,"n_cols":11,"rows_kept":5,"flags":["formulas_cached_only"]}
["This page contains useful formulas to look up information about specific metabolites. They are standard Excel formula's, so feel free to copy them to other cells!"]
[]
["Enter mass here:","Lookup mass in Database","Exact Mass calculator","Calculate mass error","Database lookup from formula","DB lookup from name","Formula Validity","Atom count","Nat. Isotope abundance","m/z observed","Adduct Mass"]
["Mass","Formula","Exact Mass","ppm","Metabolite","cRT","5 Au rules","N","C","Pos","Na"]
[146.0689,"C5H10N2O3",146.069143,{"v":-1.7,"d":"-1.70"},"L-Glutamine",16.99109032818145,"VALID",2,0.05561172901921132,147.076176,168.05084000000002]