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["Metabolite","t0",1,24,48,72]
["N-Acetylputrescine",{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},{"v":0,"d":"0.00"}]
["Putrescine",{"v":1,"d":"1.00"},{"v":0.8080468692121321,"d":"0.81"},{"v":0.40905295670048675,"d":"0.41"},{"v":0.2992315873205929,"d":"0.30"},{"v":0.22549077614210616,"d":"0.23"}]
["Urocanate",{"v":1,"d":"1.00"},{"v":0.8337884580397905,"d":"0.83"},{"v":0.43994864003202105,"d":"0.44"},{"v":0.34216664331673213,"d":"0.34"},{"v":0.5983355070601479,"d":"0.60"}]
["Ectoine",{"v":1,"d":"1.00"},{"v":0.7329539421349283,"d":"0.73"},{"v":0.4553490850107493,"d":"0.46"},{"v":0.6099467006763751,"d":"0.61"},{"v":0.6934926733040385,"d":"0.69"}]
["3-Methyl-2-oxobutanoic acid",{"v":1,"d":"1.00"},{"v":0.6613687809895357,"d":"0.66"},{"v":0.7563672680861099,"d":"0.76"},{"v":0.7759805179271199,"d":"0.78"},{"v":0.923731565300042,"d":"0.92"}]
["L-Cystine",{"v":1,"d":"1.00"},{"v":0.237515684606769,"d":"0.24"},{"v":0.21665388582104675,"d":"0.22"},{"v":0.7817856279247785,"d":"0.78"},{"v":1.1096099871395246,"d":"1.11"}]
["gamma-Amino-gamma-cyanobutanoate",{"v":1,"d":"1.00"},{"v":0.8379534335313354,"d":"0.84"},{"v":0.8153960007578193,"d":"0.82"},{"v":0.8177458817519304,"d":"0.82"},{"v":0.9421628094912,"d":"0.94"}]
["Phenethylamine",{"v":1,"d":"1.00"},{"v":0.7781352248186489,"d":"0.78"},{"v":0.5800572656876632,"d":"0.58"},{"v":0.8623413824433616,"d":"0.86"},{"v":0.8427324019164341,"d":"0.84"}]
["CysteineMercaptoethanol disulfide",{"v":1,"d":"1.00"},{"v":0.6524590493805075,"d":"0.65"},{"v":0.6464920519280662,"d":"0.65"},{"v":0.8656735378977494,"d":"0.87"},{"v":0.9497533618955825,"d":"0.95"}]
["4-Trimethylammoniobutanoate",{"v":1,"d":"1.00"},{"v":0.6699521647677531,"d":"0.67"},{"v":0.6553953818815518,"d":"0.66"},{"v":0.9054181689842513,"d":"0.91"},{"v":0.8715058127158931,"d":"0.87"}]
["L-1-Pyrroline-3-hydroxy-5-carboxylate",{"v":1,"d":"1.00"},{"v":0.7618611782880645,"d":"0.76"},{"v":0.7085532110533169,"d":"0.71"},{"v":0.9094022209907502,"d":"0.91"},{"v":0.9945951328115312,"d":"0.99"}]
["5,6-Dihydroxyindole",{"v":1,"d":"1.00"},{"v":0.9531749465405827,"d":"0.95"},{"v":0.9950897268618202,"d":"1.00"},{"v":0.9304498816605971,"d":"0.93"},{"v":1.059887304619839,"d":"1.06"}]
["L-Tyrosine",{"v":1,"d":"1.00"},{"v":0.8903300206705997,"d":"0.89"},{"v":0.8555871167087299,"d":"0.86"},{"v":0.9737416903571422,"d":"0.97"},{"v":0.9918153504868293,"d":"0.99"}]
["L-Leucine",{"v":1,"d":"1.00"},{"v":0.8939414778985108,"d":"0.89"},{"v":0.8932948091213797,"d":"0.89"},{"v":1.0069125113009774,"d":"1.01"},{"v":1.000820155536996,"d":"1.00"}]
["L-Lysine",{"v":1,"d":"1.00"},{"v":1.0195434700250017,"d":"1.02"},{"v":0.9255873913178222,"d":"0.93"},{"v":1.009495756438077,"d":"1.01"},{"v":0.9590841445296664,"d":"0.96"}]
["L-Tryptophan",{"v":1,"d":"1.00"},{"v":0.9042386733741817,"d":"0.90"},{"v":0.9656763525198316,"d":"0.97"},{"v":1.0103808141491686,"d":"1.01"},{"v":1.1398523944746377,"d":"1.14"}]
["L-Alanine",{"v":1,"d":"1.00"},{"v":1.0476840396541651,"d":"1.05"},{"v":0.9443619702292393,"d":"0.94"},{"v":1.0148267945043121,"d":"1.01"},{"v":0.9766598171881167,"d":"0.98"}]
["L-Methionine",{"v":1,"d":"1.00"},{"v":1.0086710645025483,"d":"1.01"},{"v":0.8980942311663749,"d":"0.90"},{"v":1.0196747006353812,"d":"1.02"},{"v":0.9937056553676459,"d":"0.99"}]
["L-Cysteine",{"v":1,"d":"1.00"},{"v":0.8713104731927037,"d":"0.87"},{"v":0.8537381101300741,"d":"0.85"},{"v":1.0225965902289729,"d":"1.02"},{"v":1.064330387697768,"d":"1.06"}]
["L-Isoleucine",{"v":1,"d":"1.00"},{"v":0.8965505750509285,"d":"0.90"},{"v":0.8660043624794742,"d":"0.87"},{"v":1.0228341186043228,"d":"1.02"},{"v":1.0665556816556807,"d":"1.07"}]
["L-Arginine",{"v":1,"d":"1.00"},{"v":1.0222107114952677,"d":"1.02"},{"v":0.9106605454351441,"d":"0.91"},{"v":1.0245218368002025,"d":"1.02"},{"v":0.975029252100185,"d":"0.98"}]
["Choline",{"v":1,"d":"1.00"},{"v":1.185905180678074,"d":"1.19"},{"v":1.1634638548427507,"d":"1.16"},{"v":1.039444762940149,"d":"1.04"},{"v":0.892680651756087,"d":"0.89"}]
["L-Proline",{"v":1,"d":"1.00"},{"v":1.0533018537315257,"d":"1.05"},{"v":0.9773444093738304,"d":"0.98"},{"v":1.0459798592242515,"d":"1.05"},{"v":0.9487141371408736,"d":"0.95"}]
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["L-Valine",{"v":1,"d":"1.00"},{"v":0.9949530463516999,"d":"0.99"},{"v":0.9169035638520359,"d":"0.92"},{"v":1.074162977193028,"d":"1.07"},{"v":1.028339895489728,"d":"1.03"}]
["gamma-Glutamyl-gamma-aminobutyraldehyde",{"v":1,"d":"1.00"},{"v":0.743428869627597,"d":"0.74"},{"v":0.4342992246020793,"d":"0.43"},{"v":1.0901474078291198,"d":"1.09"},{"v":1.0100273780281688,"d":"1.01"}]
["L-Phenylalanine",{"v":1,"d":"1.00"},{"v":1.094076433830238,"d":"1.09"},{"v":1.1016491453635298,"d":"1.10"},{"v":1.096584612748637,"d":"1.10"},{"v":1.0145864592969709,"d":"1.01"}]
["N6-Acetyl-L-lysine",{"v":1,"d":"1.00"},{"v":1.3022805361442853,"d":"1.30"},{"v":1.1208257332767984,"d":"1.12"},{"v":1.1018223584262001,"d":"1.10"},{"v":0.9462415272528145,"d":"0.95"}]
["N-Acetyl-L-glutamate 5-semialdehyde",{"v":1,"d":"1.00"},{"v":1.0647312715465038,"d":"1.06"},{"v":0.9783885105217005,"d":"0.98"},{"v":1.111497231308867,"d":"1.11"},{"v":0.8797588188073561,"d":"0.88"}]
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[204.0788242820137,4.872443093193899,"C12H12O3",1,"3-Butylidene-7-hydroxyphthalide",1,0,"KEGG",0.14586457929179275,{"v":-47.3432563220463,"d":"-47.3"},null,1244872,"[FA (18:1)] 9Z-octadecenamide",-77.19330128446498,"fragment?",{"$nulls":3},0.07,0.49,295007.40625,10,{"v":1.2961829918636982,"d":"1.30"},{"v":0.5494195892747216,"d":"0.549"},"H","pos",10,254300.125,122881.9453125,295007.40625,220149.890625,271333.46875,224969.46875,256535.9375,232361.046875,207569.71875,167661.5,87311.2578125,80066.046875,null,10,"fragment?",null,null,217,0.349484959110002]
[118.07823625114801,4.94414662679035,"C9H10",1,"alpha-Methylstyrene",1,0,"KEGG",0.14745579086404495,{"v":-46.20147723963728,"d":"-46.2"},null,1244872,"Magnoshinin",-296.126146261414,"fragment?","-C15H20O6",null,null,0.31,0.4,1344490.5,29,{"v":0.9211169231729327,"d":"0.92"},{"v":0.8347835320458769,"d":"0.835"},"H","pos",10,621779.3125,362697.53125,624863.8125,379407.0625,1029172.0625,658419.75,551422.4375,355395.84375,1344490.5,754122.8125,0,0,null,29,"fragment?",null,null,615,0.02856875439272081]
[147.089579731953,13.964356892903632,"C6H13NO3",2,"Fagomine",1,0,"KEGG",0.05087887019007045,{"v":-46.05795934035967,"d":"-46.1"},null,1244872,"L-Valine",30.01064051682401,"potential bp","CH2O",null,null,0.15,0.66,395868.03125,4,{"v":1.2826472130712294,"d":"1.28"},{"v":0.6509050979879522,"d":"0.651"},"H","pos",10,307685.9375,112865.0703125,395868.03125,255010.296875,282671.3125,260792.28125,240483.203125,298935.375,258899.515625,261231.90625,0,0,null,4,"potential bp",null,null,120,0.17076233276270275]
[713.5362521123942,5.4458516438802,"C40H76NO7P",5,"PC(14:1(9Z)/P-18:1(11Z))",1,0,"KEGG_HMDB",-0.11218709511319813,{"v":-37.71950634072373,"d":"-37.7"},null,1244872,"[PE (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine",-25.979289691584995,"fragment?",{"$nulls":3},0.43,0.43,383673.25,157,{"v":1.1074389527023054,"d":"1.11"},{"v":0.8134223316293943,"d":"0.813"},"H","pos",10,214210.34375,317395.90625,172917.625,221593.890625,199736.328125,253980.25,205048.21875,383673.25,202890.921875,211686.875,0,0,null,157,"fragment?",null,null,1547,0.03832936723540403]
[833.5933644419391,11.559056599934882,"C48H84NO8P",27,"[PC (18:1/22:5)] 1-(11Z-octadecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phosphocholine",1,0,"KEGG_Lipidmaps_HMDB",0.31184496740270484,{"v":35.11581213260733,"d":"35.1"},null,1244872,"L-Phenylalanine",668.514565169272,"potential bp",{"$nulls":3},0.02,0.57,1165811.875,5,{"v":1.3736435849482702,"d":"1.37"},{"v":0.5242337970928603,"d":"0.524"},"H","pos",10,477765.75,1124090,1119018.375,1165811.875,1033955.0625,1115965.5,1084819,1115559.875,978768.125,868652.625,0,0,null,5,"potential bp",null,null,133,0.42780870718110336]
[99.0141995801135,11.8657784016927,"C4H5NS",1,"Allylisothiocyanate",1,0,"HMDB",-0.010307980746546985,{"v":36.47456744157919,"d":"36.5"},null,1244872,"Thiomorpholine 3-carboxylate",-48.02116949768809,"101.03-H2",{"$nulls":3},0.07,0.46,177263.921875,14,{"v":1.2113273063244412,"d":"1.21"},{"v":0.4430087707626931,"d":"0.443"},"H","pos",10,165015.296875,114131.7734375,142511.796875,169087.25,141670.796875,157008.84375,160874.546875,177263.921875,167622.234375,85103.140625,0,0,null,14,"101.03-H2",null,null,279,0.6088691630757223]
[521.1959898450846,16.285603332519518,"C23H31N5O7S",3,"Ala-Met-Trp-Asp",1,0,"Peptides",2.1299261691966462,{"v":38.59607288830534,"d":"38.6"},null,1244872,"L-Aspartate",388.158257643982,"potential bp",{"$nulls":3},{"v":0.2,"d":"0.20"},0.56,192100.78125,37,{"v":1.1242695891395418,"d":"1.12"},{"v":0.7518646693249084,"d":"0.752"},"H","pos",10,78904.359375,143385.984375,192100.78125,83136.8671875,137906.96875,103758.1640625,107448.9296875,142465.34375,131951.203125,158027.25,0,0,null,37,"potential bp",null,null,725,0.07086528143739527]
[511.24226963640905,16.528366495768218,"C26H33N5O6",1,"Ala-Phe-Phe-Gln",1,0,"Peptides",-2.4584326979775533,{"v":39.49795339690516,"d":"39.5"},null,1244872,"L-Glutamine",365.17296271414097,"potential bp",null,11.6,"x2-merxC13",0.05,0.74,1119271.25,2,{"v":1.385001216935565,"d":"1.39"},{"v":0.595295823754169,"d":"0.595"},"H","pos",10,274976.21875,876866.8125,894058.875,1119271.25,832651.4375,839709.25,767118.5,828185.5,810506.8125,741807.875,0,0,null,2,"potential bp",null,2,39,0.2686568899736126]
[833.5938937233841,16.25020334879557,"C48H84NO8P",27,"[PC (18:1/22:5)] 1-(11Z-octadecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phosphocholine",1,0,"KEGG_Lipidmaps_HMDB",0.9467897139476911,{"v":53.84673139763581,"d":"53.8"},null,1244872,"L-Aspartate",700.556569149532,"potential bp",{"$nulls":3},0.04,0.67,205319.796875,37,{"v":2.0646312846958974,"d":"2.06"},{"v":0.26116832675579177,"d":"0.261"},"H","pos",10,50877.140625,142085.71875,174971.53125,185388.1875,165666.015625,202056.8125,193077.359375,205319.796875,183890.703125,127781.8984375,0,0,null,37,"potential bp",null,null,724,2.4916659799303824]
[390.2772590184706,16.54263682047525,"C24H38O4",58,"[ST hydrox] 3alpha,12alpha-Dihydroxy-5beta-chol-6-en-24-oic Acid",1,0,"KEGG_Lipidmaps",-0.16028203012449546,{"v":57.09204041100576,"d":"57.1"},null,1244872,"L-Glutamine",244.20801955608397,"potential bp",{"$nulls":3},0.07,0.5,325213.4375,2,{"v":1.377110767687382,"d":"1.38"},{"v":0.4758088160049563,"d":"0.476"},"H","pos",10,123789.203125,259483.671875,297370,273697.34375,325213.4375,268817.0625,277416.75,250392.453125,282816.875,307587.84375,0,0,"CONTAMINANTDB_0148",2,"potential bp",null,null,75,0.5456412568014489]
[354.1896045298083,37.88648356119783,"C16H26N4O5",1,"Ala-Ala-Pro-Pro",1,0,"Peptides",-2.8289051706838935,{"v":60.48541652542948,"d":"60.5"},null,1244872,null,204.16146722785697,"potential bp",{"$nulls":3},0.01,0.32,139887.125,45,{"v":1.3516591652823753,"d":"1.35"},{"v":0.3667540178027552,"d":"0.367"},"H","pos",10,70954.15625,113100.4140625,95370.1875,111297.5234375,114377.484375,108698.0703125,125620.6953125,123158.3515625,115428.484375,139887.125,0,0,null,45,"potential bp",null,null,836,1.1751929826628007]
[347.07251239930076,18.346683349609336,"C18H15FNO3Cl",1,"Flumipropyn",1,0,"KEGG",-0.6328018509143044,{"v":62.318661084799636,"d":"62.3"},null,1244872,"sn-glycero-3-Phosphocholine",89.96940156569696,"potential bp",null,-8.6,"xC13",0.06,0.44,1661949.125,16,{"v":0.6675046749883494,"d":"0.67"},{"v":0.4761205858321492,"d":"0.476"},"H","pos",10,1661949.125,876559.875,1039720.5,692167.375,820162.875,553119.6875,882836.1875,811630.4375,793055.3125,918415.125,0,0,null,16,"potential bp",null,1,290,0.5727609320426966]
[617.2291721493486,21.357049967447832,"C31H39NO10S",1,"Labriformin",1,0,"KEGG",-1.3631087209012525,{"v":74.24737963162966,"d":"74.2"},null,1244872,"HEPES",379.1300402452871,"potential bp",null,19.3,"xC13xNa+",0.79,0.79,240943.578125,19,{"v":1.7386622222743657,"d":"1.74"},{"v":0.5880084143334261,"d":"0.588"},"H","pos",10,48083.28515625,129378.171875,229333.515625,126946.09375,159849.671875,153505.453125,67601.953125,240943.578125,89535.296875,138568.015625,0,0,null,19,"potential bp",null,2,397,0.23438115558648234]
[263.92635759449814,37.99893351236967,"C7H5BrO6",1,"6-bromomaleylpyruvate",1,0,"Metacyc",-3.086885156604904,{"v":75.22325633342585,"d":"75.2"},null,1244872,null,-42.02341744105297,"fragment?",{"$nulls":3},0.01,0.14,198556.109375,326,{"v":1.0527520081707789,"d":"1.05"},{"v":0.6869362161429111,"d":"0.687"},"H","pos",10,162945.53125,198556.109375,198357.03125,176280.796875,188265.234375,189463.015625,191818.078125,188753.5,194295.125,193264.265625,0,0,null,326,"fragment?",null,null,1912,0.14233311841556656]
[263.92634297391805,38.01566650390616,"C7H5BrO6",1,"6-bromomaleylpyruvate",1,0,"Metacyc",-3.142281439849596,{"v":75.23416207519502,"d":"75.2"},null,1244872,null,-42.023432061625954,"fragment?",{"$nulls":3},0.01,0.07,195937.84375,326,{"v":1.1912957370032349,"d":"1.19"},{"v":0.10660479605201818,"d":"0.107"},"H","pos",10,153715.21875,165744.984375,195937.84375,176280.796875,188265.234375,189463.015625,191818.078125,188753.5,194295.125,193264.265625,0,0,null,326,"fragment?",null,null,1913,12.11691414379517]
[369.2882320573227,43.059152899847994,"C21H39NO4",1,"cis-5-Tetradecenoylcarnitine",1,0,"HMDB",0.09658638452932922,{"v":82.0631684205512,"d":"82.1"},null,2472,"2-monooleoylglycerol",-1.0204302870349693,"fragment?",{"$nulls":3},0.13,0.2,158107.375,114,{"v":0.8503970298607133,"d":"0.85"},{"v":0.4800876119923887,"d":"0.480"},"H","pos",10,158107.375,118457.9375,99505.3203125,118472.6015625,116684.921875,136310.375,106574.1484375,128616.171875,136638.25,116092.09375,112302.25,102002.96875,null,114,"fragment?",null,null,1344,0.41592548511634053]
[835.6090058659735,43.215566813151,"C48H86NO8P",25,"[PC (18:0/22:5)] 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-phosphocholine",1,0,"KEGG_Lipidmaps_HMDB",0.32118423181569355,{"v":82.64514258848581,"d":"82.6"},null,1244872,"PE(18:1(11Z)/P-18:1(11Z))",108.05738368658092,"837.62-H2","C7H8O",null,null,0.08,0.58,260119.34375,252,{"v":1.871728978259688,"d":"1.87"},{"v":0.2636295019010866,"d":"0.264"},"H","pos",10,75919.8046875,181777.234375,213746.34375,212363.578125,207712.921875,260119.34375,226932.75,255406.265625,233482.84375,156266.390625,0,0,null,252,"837.62-H2",null,null,1757,2.099773823477736]
[833.5933387681222,43.23696655273433,"C48H84NO8P",27,"[PC (18:1/22:5)] 1-(11Z-octadecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phosphocholine",1,0,"KEGG_Lipidmaps_HMDB",0.28104574825838935,{"v":82.65373221580528,"d":"82.7"},null,1244872,"PE(18:1(11Z)/P-18:1(11Z))",106.04170808436595,"835.61-H2","C7H6O",null,null,0.05,0.58,315494.40625,252,{"v":1.627210235344158,"d":"1.63"},{"v":0.364326140438119,"d":"0.364"},"H","pos",10,110556.9921875,263901.59375,279011.46875,279870.9375,266451.75,255733.515625,293828.4375,315494.40625,286600.1875,176902.125,0,0,null,252,"835.61-H2",null,null,1755,1.1499596236394585]
[785.5938635454847,43.246517333984336,"C44H84NO8P",54,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",1,0,"KEGG_Metacyc_Lipidmaps_HMDB",0.4937563981605289,{"v":82.65756305397038,"d":"82.7"},0.4937563981605289,1244872,"PE(18:1(11Z)/P-18:1(11Z))",58.04204727998899,"acetone condensation","C3H6O",null,null,0.08,0.85,228188.8125,252,{"v":1.65842923300938,"d":"1.66"},{"v":0.46709078106883173,"d":"0.467"},"H","pos",10,45545.93359375,181953.84375,228188.8125,227762.625,228141.71875,223317.546875,177359.3125,199932.96875,148545.4375,137832.796875,0,0,null,252,"acetone condensation",null,null,1759,0.5868640617167783]
[837.624476220693,43.260782877604164,"C48H88NO8P",21,"[PC (18:0/22:4)] 1-octadecanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phosphocholine",1,0,"KEGG_Lipidmaps_HMDB",0.12633326345209045,{"v":82.66328184300451,"d":"82.7"},null,1244872,"PE(18:1(11Z)/P-18:1(11Z))",110.07286258162094,"835.61+H2","C7H10O",null,null,0.11,0.54,196210.96875,252,{"v":1.3952709534478247,"d":"1.40"},{"v":0.48497132596351944,"d":"0.485"},"H","pos",10,80524.4375,181102.03125,161187.09375,170437.0625,156610.75,167178.171875,168828.84375,196210.96875,181780.734375,158969.546875,0,0,null,252,"835.61+H2",null,null,1762,0.4921167286624532]
[729.5680955871215,43.28950010357467,"C41H80NO7P",14,"[PE (18:1/18:1)] 1-(1Z-octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine",1,0,"Lipidmaps_HMDB",0.7210570645915099,{"v":86.13982608797892,"d":"86.1"},null,1244872,"PE(18:1(11Z)/P-18:1(11Z))",2.0161223846389476,"double bond","H2",null,null,0.03,0.16,259518.984375,252,{"v":1.2797666959425782,"d":"1.28"},{"v":0.22604224492486102,"d":"0.226"},"H","pos",10,160888.875,200774.359375,248352.96875,214474.515625,228721.25,259518.984375,227008.21875,235836.34375,250897.5,202022.90625,74192.296875,0,null,252,"double bond",null,null,1758,3.0673948034736567]
[879.5832334900342,43.29168183297816,"C45H86NO13P",1,"[PI (18:0/18:0)] 1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)(ammonium salt)",1,0,"Lipidmaps",0.34539681793220345,{"v":87.29548087039142,"d":"87.3"},null,1244872,"PE(18:1(11Z)/P-18:1(11Z))",152.03180020905393,"potential bp","C5H4N4O2",null,null,0.28,0.46,198923.9375,252,{"v":1.614046769383422,"d":"1.61"},{"v":0.3127533968034492,"d":"0.313"},"H","pos",10,69165.78125,136303.171875,160184.28125,167888.71875,183185.546875,162705.859375,132712.5625,198923.9375,128738.25,131521.53125,78363.4609375,0,null,252,"potential bp",null,null,1761,0.8951511531986793]
[654.3284676933531,4.7087516784667836,"C35H42N8O5",1,"Arg-Phe-Phe-Trp",0.30000001192092896,0,"Peptides",0.1868083332487971,{"v":-345.9780730428709,"d":"-346.0"},null,1244872,null,18.03006802175298,"2M+NH3|C13 isotope #1","xC13",null,null,0.96,0.99,6742284.5,24,{"v":1.2632113593456131,"d":"1.26"},{"v":0.8345734794240085,"d":"0.835"},"H","pos",10,962490.1875,5400794.5,995714.25,1383402.75,765037.75,1418233.625,1295889,6742284.5,997322.5,677670.3125,0,0,null,24,"2M+NH3|C13 isotope #1",null,null,507,0.02841523495469264]
[433.2373486311407,4.925146687825516,"C18H35N5O5S",3,"Ala-Leu-Lys-Cys",0.30000001192092896,0,"Peptides",2.5582730742641675,{"v":-326.3832395471582,"d":"-326.4"},null,1244872,"Magnoshinin",19.032775390517997,"2M+NH3|C13 isotope #2","xC13",null,"x-NH3",0.64,0.64,878684.625,29,{"v":0.808929833618919,"d":"0.81"},{"v":0.722301620305636,"d":"0.722"},"H","pos",10,510276.25,282174.125,547443.5,312175.34375,717082.0625,595754.5,464725.84375,176310.90625,878684.625,559512.75,0,0,null,29,"2M+NH3|C13 isotope #2",null,null,616,0.08477719494388569]
[432.2345347482609,4.929915008544916,"C17H32N6O7",3,"Ala-Lys-Gln-Ser",0.30000001192092896,0,"Peptides",2.1643160714705028,{"v":-325.97083243019705,"d":"-326.0"},2.2105875054668966,1244872,"Magnoshinin",18.029962025941984,"2M+NH3|C13 isotope #1","xC13",-4.1,"xC13",{"v":0.4,"d":"0.40"},0.4,6023738,29,{"v":0.8759600702824168,"d":"0.88"},{"v":0.7578978580247875,"d":"0.758"},"H","pos",10,3357753.25,2013647.125,3510662.25,2408472,4947466,3785528.25,3015520.75,1689611.5,6023738,3738736.5,0,0,null,29,"2M+NH3|C13 isotope #1",null,1,611,0.062265915401997406]
[460.26596349678505,5.77896998087565,"C19H36N6O7",6,"Ala-Lys-Lys-Asp",0.30000001192092896,0,"Peptides",2.2442034231140124,{"v":-263.3865562461012,"d":"-263.4"},null,1244872,null,29.034748529358012,"natural alkane chains|C13 isotope #1","xC13",null,null,0.77,0.77,460359.5625,58,{"v":0.8681619872357591,"d":"0.87"},{"v":0.8422497222387624,"d":"0.842"},"H","pos",10,227598.9375,113908.1015625,270622.4375,199585.59375,357796.1875,329053.84375,228484.859375,67998.5703125,460359.5625,413805,0,0,null,58,"natural alkane chains|C13 isotope #1",null,null,1084,0.026202806915135532]
[432.2345761473122,5.790906677246084,"C17H32N6O7",3,"Ala-Lys-Gln-Ser",0.30000001192092896,0,"Peptides",2.260095434593646,{"v":-262.63751378543594,"d":"-262.6"},2.3063668730218776,1244872,null,1.0033768352000152,"bp|C13 isotope #1","xC13",null,"x-NH3",0.51,0.51,2687988.5,58,{"v":0.9471955269638077,"d":"0.95"},{"v":0.9196047633679084,"d":"0.920"},"H","pos",10,1290641.5,675271.5,1541212.75,775080.5,2075987.375,1542769.375,1265798.75,596305.25,2687988.5,1533185.5,0,0,null,58,"bp|C13 isotope #1",null,null,1080,0.006516075244232804]
[415.2078556554153,4.932273406982417,"C17H29N5O7",3,"Ala-Thr-Gln-Pro",0.30000001192092896,0,"Peptides",1.9821680309214331,{"v":-224.3940203588361,"d":"-224.4"},null,1244872,"Magnoshinin",1.003291239583973,"bp|C13 isotope #1","xC13",-5.8,"xC13",0.38,0.41,6343501,29,{"v":0.8785983380966358,"d":"0.88"},{"v":0.7704952050368025,"d":"0.770"},"H","pos",10,3208852.75,1816153.625,3258904,2025466.75,5350705,3528003.75,2795467.5,1619494.75,6343501,3514659.5,0,0,null,29,"bp|C13 isotope #1",null,1,610,0.05600470804253401]
[415.20787896442204,5.721918334960933,"C17H29N5O7",3,"Ala-Thr-Gln-Pro",0.30000001192092896,0,"Peptides",2.038306322164668,{"v":-179.62650047345076,"d":"-179.6"},null,1244872,null,-16.023312041191957,"fragment?","x-NH3",null,null,0.86,0.86,1584080.75,58,{"v":0.9085597221978751,"d":"0.91"},{"v":0.9130098900416798,"d":"0.913"},"H","pos",10,805169,273341.46875,881659.875,443008.15625,1414498,866685,787063.5,192827.671875,1584080.75,902952,0,0,null,58,"fragment?",null,null,1082,0.007646562311035548]
[467.18406513901846,4.5322649637858,"C20H29N5O6S",2,"Ala-Phe-Cys-Gln",0.30000001192092896,0,"Peptides",-0.3721100972672517,{"v":-120.64023352348319,"d":"-120.6"},null,1244872,"Met-Trp-Asp",17.026537679530975,"2M+NH3","xNH3",-0.8,"xC13",0.57,0.74,5115359,56,{"v":1.3468167004649871,"d":"1.35"},{"v":0.6862823956426201,"d":"0.686"},"H","pos",10,1337537.25,4078042.5,1589007,5102792.5,1342952,4001809.5,2178434.25,5115359,4999531,3833854.25,0,0,null,56,"2M+NH3",null,1,1067,0.10931174658235733]
[442.1438199042731,9.994946899414051,"C16H22N6O9",1,"Asp-Asp-Gly-His",0.30000001192092896,0,"Peptides",-3.098258611963007,{"v":-110.10616876044749,"d":"-110.1"},null,1244872,"Folate",1.0039027734829915,"bp|C13 isotope #1","xC13",null,"x2+",0.05,0.1,616698,115,{"v":0.8976197588774402,"d":"0.90"},{"v":0.35999719552279136,"d":"0.360"},"H","pos",10,616698,535895.3125,484808.53125,452281.34375,451321.03125,394856,498818.90625,535771.625,586563.1875,560043.625,0,0,null,115,"bp|C13 isotope #1",null,null,1360,0.8819126784576825]
[408.1679720982782,5.02961502075195,"C15H28N4O7S",5,"Ala-Met-Thr-Ser",0.30000001192092896,0,"Peptides",-0.5493312213886334,{"v":-98.82237425211433,"d":"-98.8"},-2.1418104815960994,1244872,"6alpha-Fluoro-11beta,17-dihydroxypregn-4-ene-3,20-dione",21.981869482347008,"2M+Na","xNa+",null,null,0.74,0.74,529470.5625,12,{"v":1.3969657226731895,"d":"1.40"},{"v":0.6844677460885695,"d":"0.684"},"H","pos",10,244679.6875,252192.125,433445.03125,388654.84375,285256.5,253937.765625,529470.5625,164642.328125,229581.90625,144140.53125,0,0,null,12,"2M+Na",null,null,256,0.14608436837645372]
[260.141526012803,4.749273596869567,"C16H20O3",1,"Lacinilene C 7-methyl ether",0.30000001192092896,0,"KEGG",0.22077213433926968,{"v":-50.228968538640274,"d":"-50.2"},null,1244872,"2-monooleoylglycerol",-110.16711054848201,"fragment?","x-H2O",null,null,0.26,0.27,128421.3828125,181,{"v":1.0510096289788553,"d":"1.05"},{"v":0.865506648520517,"d":"0.866"},"H","pos",10,122786.0625,84241.1796875,109006.9296875,91307.5078125,122335.140625,83393.015625,89166.2421875,128421.3828125,100861.9375,84632.3671875,57953.50390625,58916.140625,null,181,"fragment?",null,null,1611,0.01842314089063962]
[467.18410064993236,7.0343816121419165,"C20H29N5O6S",2,"Ala-Phe-Cys-Gln",0.30000001192092896,0,"Peptides",-0.296099582551016,{"v":-42.15890680055208,"d":"-42.2"},null,1244872,"Met-Trp-Asp",17.02657256439801,"2M+NH3","xNH3",-1.2,"xC13",0.89,0.95,2702976.5,75,{"v":1.4281981255914078,"d":"1.43"},{"v":0.7164122865977383,"d":"0.716"},"H","pos",10,1242994,1082099.375,358987.09375,1821324.5,334776.09375,733030.3125,617717.5,2702976.5,2570025,2016342.5,0,0,null,75,"2M+NH3",null,1,1179,0.1133032757012589]
[396.19407602822014,4.9465166727701675,"C24H28O5",1,"[Fv Trihydrox] alpha,4,2'-Trihydroxy-4-O-geranyldihydrochalcone",0.30000001192092896,0,"Lipidmaps",0.22661176989118875,{"v":-28.0222567628026,"d":"-28.0"},-2.6760024530059017,1244872,"Magnoshinin",-18.01048018751402,"minus h2o","x-H2O",null,null,0.14,0.5,345723.53125,29,{"v":0.8306864948686227,"d":"0.83"},{"v":0.446946507181073,"d":"0.447"},"H","pos",10,174550.6875,129446.03125,177027,92816.671875,278800.71875,178638.6875,138402.171875,114123.796875,345723.53125,164449.296875,0,0,null,29,"minus h2o",null,null,623,0.5048341957199423]
[585.2801378796523,16.533115132649733,"C29H39N5O8",4,"Glu-Lys-Phe-Tyr",0.30000001192092896,0,"Peptides",-0.4314342723472919,{"v":-27.01780536523952,"d":"-27.0"},null,1244872,"L-Glutamine",439.210789008991,"4-mer|C13 isotope #1","xC13",null,null,{"v":0.1,"d":"0.10"},0.64,733397.5625,2,{"v":1.3403963532061387,"d":"1.34"},{"v":0.5858768238003276,"d":"0.586"},"H","pos",10,275119,725273.4375,729886.9375,694151,658076.5625,733397.5625,620826.8125,720095.5625,617970.625,643565.125,0,0,null,2,"4-mer|C13 isotope #1",null,null,45,0.27285716082248634]
[138.04278383348327,9.528245798746733,"C6H6N2O2",3,"Urocanate",0.30000001192092896,"TBR","KEGG_Metacyc_HMDB",-1.148307472879714,{"v":-25.560793995999358,"d":"-25.6"},null,1244872,"Hypoxanthine",2.004311397696995,"136.03+H2","xO18",null,null,0.08,0.15,475476.1875,3,{"v":0.9928196155111622,"d":"0.99"},{"v":0.9583694174037318,"d":"0.958"},"H","pos",10,475476.1875,386359.625,408738.4375,442221.84375,377819.84375,389588.53125,403313.40625,452334.09375,346396.5625,419911.5,157561.828125,166278.90625,null,3,"136.03+H2",null,null,91,0.0018509420391255354]
[262.23000837381096,4.884798278808583,"C18H30O",3,"[FA (18:3)] 9,12,15-octadecatrienal",0.30000001192092896,0,"Lipidmaps",0.44891999049482406,{"v":-22.168382467796864,"d":"-22.2"},null,1244872,"[FA (18:1)] 9Z-octadecenamide",-19.042155262449,"264.25-H2","x-NH3",null,"x-H2O",0.12,0.38,1018954.25,10,{"v":0.912478915801586,"d":"0.91"},{"v":0.8020430037522577,"d":"0.802"},"H","pos",10,1018954.25,585327.75,619350.0625,718990.25,684506.25,551279.1875,793408.3125,670465.1875,703487.5,564299,0,0,null,10,"264.25-H2",null,null,205,0.04852287108876107]
[452.1633404608744,4.534664916992184,"C29H24O5",1,"[Fv hydroxy,hydroxy,methyl(3:0/9:1)] 1-[1,3-Dihydroxy-4-[(2-hydroxyphenyl)methyl]-9H-xanthen-2-yl]-3-phenyl-1-propanone",0.30000001192092896,0,"Lipidmaps",1.3256761406226196,{"v":-21.287903311015032,"d":"-21.3"},null,1244872,"Met-Trp-Asp",2.0058219726489597,"bp|C13 isotope #2","xC13",null,"xNH3",{"v":0.7,"d":"0.70"},0.86,343231.4375,56,{"v":1.473328030795655,"d":"1.47"},{"v":0.6588060182103217,"d":"0.659"},"H","pos",10,70567.4765625,241144.515625,76095.734375,298608.90625,63070.80859375,256014.015625,116022.578125,343231.4375,275459.03125,199378.765625,0,0,null,56,"bp|C13 isotope #2",null,null,1072,0.1348398349633369]
[451.1608417017383,4.54183654785155,"C26H23F2NO4",1,"Flucythrinate",0.30000001192092896,0,"KEGG",2.109708654065144,{"v":-21.096387816987722,"d":"-21.1"},null,1244872,"Met-Trp-Asp",1.003323790147988,"bp|C13 isotope #1","xC13",-12.9,"xNH3xC13",0.61,0.83,2186330.25,56,{"v":1.363086868494288,"d":"1.36"},{"v":0.6958581806615023,"d":"0.696"},"H","pos",10,510602.84375,1726424.75,544164.375,2079279.375,498886.34375,1711286,862932.6875,2186330.25,2125176.25,1383372.25,0,0,null,56,"bp|C13 isotope #1",null,1,1068,0.10213732865360382]
[264.2456656084968,4.863403269449867,"C18H32O",1,"[FA (18:2)] 9,12-octadecadienal",0.30000001192092896,0,"Lipidmaps",0.46545457816959007,{"v":-21.00665323600857,"d":"-21.0"},null,1244872,"[FA (18:1)] 9Z-octadecenamide",-17.026499008080975,"262.23+H2","x-NH3",null,"x-H2O",0.07,0.19,797281.25,10,{"v":0.9487644235211969,"d":"0.95"},{"v":0.7746449239934424,"d":"0.775"},"H","pos",10,797281.25,604774.3125,529021.5,621465,597421.0625,473031.15625,633580.625,696639.8125,649721.5,520067.15625,0,0,null,10,"262.23+H2",null,null,211,0.0628760464500661]
[774.5410695205063,4.546511637369783,"C42H79O10P",9,"[PG (18:1/18:1)] 1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)",0.30000001192092896,0,"Lipidmaps",-0.14129478402794535,{"v":-20.971866755889845,"d":"-21.0"},null,1244872,"[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",172.01340615705305,"potential bp","x-NH3",null,null,{"v":0.3,"d":"0.30"},0.3,239876.609375,266,{"v":1.2705910085317638,"d":"1.27"},{"v":0.49833284772856756,"d":"0.498"},"H","pos",10,132358.71875,178384.46875,202216.015625,179694.59375,141143.609375,184667.953125,154950.890625,239876.609375,131214.296875,154290.234375,0,0,null,266,"potential bp",null,null,1787,0.3788641643349466]
[879.583366064242,4.58472666422525,"C45H86NO13P",1,"[PI (18:0/18:0)] 1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)(ammonium salt)",0.30000001192092896,0,"Lipidmaps",0.49612183798032117,{"v":-19.963531150431574,"d":"-20.0"},null,1244872,"[PI (18:0/18:0)] 1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)",17.026386637863084,"2M+NH3","xammonium",-5.7,"xC13",0.11,0.4,462043.125,269,{"v":1.1458265432968469,"d":"1.15"},{"v":0.3556049262843634,"d":"0.356"},"H","pos",10,250983.75,250286.875,260466.484375,275992.71875,302260.34375,308550.40625,310031.0625,264338.125,258204.015625,462043.125,0,0,null,269,"2M+NH3",null,1,1793,1.2793474688150497]
[914.5877272029874,4.5943016052246,"C49H87O13P",11,"PI(18:0/22:4(10Z,13Z,16Z,19Z))",0.30000001192092896,0,"KEGG_HMDB",0.3372343274124467,{"v":-19.713516277325972,"d":"-19.7"},null,1244872,"Met-Trp-Asp",464.43090484868594,"912.57+H2","x-NH3",null,null,0.02,0.4,321504.625,56,{"v":1.1717323549996483,"d":"1.17"},{"v":0.5040577998746569,"d":"0.504"},"H","pos",10,160666.65625,228506.96875,154042.578125,275913.6875,189036.65625,191042.625,225158.78125,230848.546875,245788.890625,321504.625,0,0,null,56,"912.57+H2",null,null,1073,0.4818825131787953]
[910.5569525467066,4.615720011393217,"C49H83O13P",10,"PI(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",0.30000001192092896,0,"KEGG_HMDB",0.8960889067931008,{"v":-19.158007557305687,"d":"-19.2"},null,1244872,"[PI (18:0/18:0)] 1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)",48.00009465890503,"potential bp","x-NH3",null,null,0.15,0.28,260738.484375,269,{"v":1.3196469902835624,"d":"1.32"},{"v":0.22537185760330308,"d":"0.225"},"H","pos",10,166439.6875,190560.046875,187490.734375,249175.9375,200739.9375,227208.734375,260738.484375,210375.140625,167538.359375,250594.75,0,0,null,269,"potential bp",null,null,1798,2.088021499574295]
[85.0890677276453,12.196859186345867,"C5H11N",1,"Piperidine",0.30000001192092896,0,"KEGG_Metacyc",0.12472477946581617,{"v":-15.948084425260548,"d":"-15.9"},null,1244872,"L-Leucine",-46.0054733807994,"formic acid","x-FA",0.3,"xC13",0.03,0.06,36501456,1,{"v":0.9983965526602678,"d":"1.00"},{"v":0.9767016289784529,"d":"0.977"},"H","pos",10,{"v":36109028,"d":"3.61E+07"},{"v":33288948,"d":"3.33E+07"},{"v":29924554,"d":"2.99E+07"},{"v":31384228,"d":"3.14E+07"},{"v":29238000,"d":"2.92E+07"},{"v":30996974,"d":"3.10E+07"},{"v":35496184,"d":"3.55E+07"},{"v":33790516,"d":"3.38E+07"},{"v":36501456,"d":"3.65E+07"},{"v":33748508,"d":"3.37E+07"},0,54398.234375,null,1,"formic acid",null,1,16,0.0005699766164626993]
[536.1879926781329,18.266982828776,"C23H32N6O5S2",1,"Cys-Met-Phe-His",0.30000001192092896,0,"Peptides",-0.08672263605382424,{"v":-14.96151387912115,"d":"-15.0"},null,1244872,"sn-glycero-3-Phosphocholine",279.08478326929895,"potential bp","xNa+",-8.4,"xC13xC13xO18",{"v":0.1,"d":"0.10"},0.45,5164347,16,{"v":0.9150191485358683,"d":"0.92"},{"v":0.4187093021330257,"d":"0.419"},"H","pos",10,4953990.5,4512268.5,5164347,2687957.5,3264803.75,1909554.25,4013315.25,4648493,3981325.5,4199633,0,0,null,16,"potential bp",null,1,287,0.5405733522218964]
[101.04761017373811,13.10703319973415,"C4H7NO2",5,"1-Aminocyclopropane-1-carboxylate",0.30000001192092896,"TBR","KEGG_Metacyc",-0.04188595022570851,{"v":-14.180846598010332,"d":"-14.2"},null,1244872,"L-Methionine",-48.003400449108995,"fragment?","-xCH4S",null,null,0.03,0.06,498037.1875,7,{"v":1.1058785180434534,"d":"1.11"},{"v":0.06052823508552108,"d":"0.061"},"H","pos",10,436684.6875,448184.375,466219.625,454132.5625,401625.625,425157.21875,498037.1875,480520.5,487019.25,449178.4375,83671.6328125,60251.7734375,"CONTAMINANTDB_0020",7,"fragment?",null,null,169,9.995462509284275]
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[242.0194181122432,17.777233683268165,"C6H11O8P",2,"D-myo-Inositol 1,2-cyclic phosphate",0.30000001192092896,0,"KEGG_Metacyc_HMDB",0.245523114728381,{"v":3.989578207784374,"d":"4.0"},null,1244872,"N4-(Acetyl-beta-D-glucosaminyl)asparagine",-93.11372192767803,"fragment?","x-H2O",null,null,{"v":0.1,"d":"0.10"},0.57,61398.35546875,546,{"v":1.5584344450693104,"d":"1.56"},{"v":0.3860627299900841,"d":"0.386"},"H","pos",10,18253.234375,42808.48046875,36783.9140625,27981.599609375,18942.4921875,29156.87109375,50972.36328125,44188.31640625,43830.640625,61398.35546875,0,0,null,546,"fragment?",null,null,2223,0.895815978135833]
[101.04760558735578,15.630477905273434,"C4H7NO2",5,"1-Aminocyclopropane-1-carboxylate",0.30000001192092896,"TBR","KEGG_Metacyc",-0.08727414886564422,{"v":4.252950152665658,"d":"4.3"},-0.08727414886564422,1244872,"1-Aminocyclopropane-1-carboxylate",0,"bp","x-H2O",0.2,"xC13",{"v":0.1,"d":"0.10"},0.17,3200992,112,{"v":4.379677785619795,"d":"4.38"},{"v":0.03703130220431896,"d":"0.037"},"H","pos",10,719075.875,573285.75,2477675.75,2692864,2536001.75,2565174.75,2627646,3032481.5,2512687.25,3200992,91499.5703125,62061.7109375,"CONTAMINANTDB_0020",112,"bp",null,1,1311,51.51967320078477]
[285.26713556138543,8.96193857828775,"C17H35NO2",3,"[SP (17:0)] heptadecasphing-4-enine",0.30000001192092896,0,"Lipidmaps",0.40174039852855437,{"v":5.85832089735162,"d":"5.9"},null,1244872,"Nicotinamide",163.219025903343,"potential bp","x-H2O",null,"x-CO2",0.74,0.74,400911.53125,41,{"v":1.0379329721466672,"d":"1.04"},{"v":0.9591476111514914,"d":"0.959"},"H","pos",10,341899.5,165732.75,262457.8125,261468.65625,277666.625,251971.1875,400911.53125,125976.71875,297715.65625,234257.328125,0,0,null,41,"potential bp",null,null,758,0.001738792255690979]
[171.1259936472027,13.3960400390625,"C9H17NO2",1,"Gabapentin",0.30000001192092896,0,"HMDB",-0.11472931883181064,{"v":5.866948509152318,"d":"5.9"},null,1244872,null,-18.01059105801602,"minus h2o","x-H2O",0.9,"xC13",0.28,0.64,1098769.125,138,{"v":1.4490515310750247,"d":"1.45"},{"v":0.5045954937406285,"d":"0.505"},"H","pos",10,345724.78125,921882.3125,651928.625,1028447.6875,502749.90625,988675.0625,738058.875,1098769.125,1066039.75,959356.125,0,0,null,138,"minus h2o",null,1,1452,0.35061015773846427]
[414.2045302407974,5.87882166544595,"C24H30O6",4,"Magnoshinin",0.30000001192092896,0,"KEGG",-0.10015475354781322,{"v":6.443836656460541,"d":"6.4"},-1.741854722201696,1244872,"Magnoshinin",0,"bp","x-NH3",null,null,0.85,0.85,5864592.5,79,{"v":0.8649772386344048,"d":"0.86"},{"v":0.8704503338862926,"d":"0.870"},"H","pos",10,3122041.5,1001804.875,2506186,1734308.875,5039493,3426862.75,2854270,712763.25,5864592.5,3560222.5,0,0,null,79,"bp",null,1,1200,0.017069999962981097]
[239.1021665847868,21.3450498453775,"C9H13N5O3",3,"6-Lactoyl-5,6,7,8-tetrahydropterin",0.30000001192092896,"TBR","KEGG_Metacyc_HMDB",0.5497072906838896,{"v":7.443532628472732,"d":"7.4"},null,1244872,"HEPES",1.0032088562830097,"bp|C13 isotope #1","xC13",null,"xK+xNa+xS34",0.23,0.29,3187815.5,19,{"v":1.2416452119209989,"d":"1.24"},{"v":0.48635458318648106,"d":"0.486"},"H","pos",10,1759554.375,2668224.75,3111580.25,2658747.25,2864440.75,2733849,2309915.25,3187815.5,2415656.25,2608257,0,0,null,19,"bp|C13 isotope #1",null,null,372,0.35855773912499217]
[101.04760335337266,16.187232038709848,"C4H7NO2",5,"1-Aminocyclopropane-1-carboxylate",0.30000001192092896,"TBR","KEGG_Metacyc",-0.10938230766321844,{"v":7.546136142671053,"d":"7.5"},null,1244872,"L-Threonine",-18.01057708970899,"minus h2o","x-H2O",null,null,0.08,0.58,1128636.625,48,{"v":1.5849129950708014,"d":"1.58"},{"v":0.37932267610139575,"d":"0.379"},"H","pos",10,336033.4375,799369.1875,728705.5625,909173.3125,794296.125,1128636.625,847334.625,952179.75,949498.9375,624425.4375,100810.2578125,67988.5703125,"CONTAMINANTDB_0020",48,"minus h2o",null,null,919,0.9771779511383748]
[197.04539584221968,16.60679494222005,"C5H12NO5P",2,"2-Amino-5-phosphopentanoic acid",0.30000001192092896,0,"KEGG",-0.23678253040284378,{"v":8.100269394737015,"d":"8.1"},null,1244872,"sn-glycero-3-Phosphoethanolamine",-18.010636943533,"minus h2o","x-H2O",null,null,0.18,0.59,991826.125,65,{"v":0.9585034020687045,"d":"0.96"},{"v":0.795647924603277,"d":"0.796"},"H","pos",10,646720.25,674130.5,434043.5625,179227.265625,243476.03125,183089.5625,715293.8125,550746.125,991826.125,650094,0,0,null,65,"minus h2o",null,null,1142,0.05397988904121804]
[111.0795867886073,26.959194437662667,"C5H9N3",1,"1H-Imidazole-4-ethanamine",0.30000001192092896,"TBR","KEGG_Metacyc_HMDB",-0.1569481988096217,{"v":8.243948266207598,"d":"8.2"},null,1244872,"L-Arginine",-63.03207888830201,"fragment?","x-H2O",null,null,{"v":0.2,"d":"0.20"},0.27,93209.4375,17,{"v":1.1449985014116069,"d":"1.14"},{"v":0.6236550682840958,"d":"0.624"},"H","pos",10,57642.62109375,84561.515625,77874.84375,77258.84375,70584.6171875,82604.03125,69614.0859375,93209.4375,90030.890625,76594.0859375,41703.8046875,32089.650390625,null,17,"fragment?",null,null,357,0.16590053566743096]
[87.03196653247763,17.040166727701667,"C3H5NO2",3,"2-Aminoacrylate",0.30000001192092896,"TBR","KEGG_Metacyc_HMDB",0.30392114856165303,{"v":8.525443911440691,"d":"8.5"},null,1244872,"L-Serine",-18.010521966610696,"minus h2o","x-H2O",null,null,0.01,0.41,685416.5625,36,{"v":1.3614602067698496,"d":"1.36"},{"v":0.4333241723784822,"d":"0.433"},"H","pos",10,342670.96875,626731.125,685416.5625,671080,594311.875,647429.125,653109.5,666692.875,591549,608678.9375,0,0,"CONTAMINANTDB_0013",36,"minus h2o",null,null,698,0.7590778499788147]
[149.0579142622302,13.082322692871085,"C13H18N2O6",1,"N-(4-nitrophenyl)validamine",0.30000001192092896,0,"Metacyc",-2.497604122101804,{"v":9.509171179975496,"d":"9.5"},null,12448,"N-(4-nitrophenyl)validamine",0,"bp","xMSnoise",null,null,0.04,0.28,195758.625,476,{"v":1.514453282626534,"d":"1.51"},{"v":0.021151548421685946,"d":"0.021"},"Double-charge","pos",8,116370.8125,121204.1640625,195758.625,142048.1875,119141.375,177958.921875,184753.1875,175043.015625,0,0,0,0,null,476,"bp",null,1,2140,63.48572073778944]
[109.06393304893179,25.033083428276832,"C5H7N3",2,"Brunfelsamidine",0.30000001192092896,0,"KEGG",-0.15651373671398164,{"v":9.531464928548631,"d":"9.5"},null,1244872,"L-Histidine",-46.00553210266301,"formic acid","x-FA",1.2,"xC13",0.01,0.08,1379438.75,30,{"v":1.05065867149872,"d":"1.05"},{"v":0.5377999628228658,"d":"0.538"},"H","pos",10,1201866.25,1348257.375,1379438.75,1302939,1139700.25,1262638,1327605,1351704.5,1291895.5,1369081.75,48833.1171875,41821.265625,null,30,"formic acid",null,1,629,0.3791031428790057]
[129.04257284908914,16.533111572265618,"C5H7NO3",6,"4-Oxoproline",0.30000001192092896,"TBR","KEGG_Metacyc",-0.07512879852448848,{"v":10.0214789142993,"d":"10.0"},null,1244872,"L-Glutamine",-17.02650709880001,"minus nh3","x-NH3",0.2,"x-FAxC13xO18",{"v":0,"d":"0.00"},0.71,54256836,2,{"v":1.4964273786265954,"d":"1.50"},{"v":0.50416366728557,"d":"0.504"},"H","pos",10,{"v":17755574,"d":"1.78E+07"},{"v":53690844,"d":"5.37E+07"},{"v":50218772,"d":"5.02E+07"},{"v":54256836,"d":"5.43E+07"},{"v":48870516,"d":"4.89E+07"},{"v":50383748,"d":"5.04E+07"},{"v":53364196,"d":"5.34E+07"},{"v":53550180,"d":"5.36E+07"},{"v":51834456,"d":"5.18E+07"},{"v":52453172,"d":"5.25E+07"},0,0,null,2,"minus nh3",null,1,28,0.48706723761732457]
[116.05853932120726,16.965016479492167,"C4H8N2O2",2,"formiminoalanine",0.30000001192092896,0,"Metacyc",-0.04521754229824976,{"v":11.2870494828335,"d":"11.3"},null,1244872,"L-Serine",11.016023578378011,"potential bp","xACN",null,null,0.03,0.32,107487.953125,36,{"v":1.1721884392101445,"d":"1.17"},{"v":0.5833247049182154,"d":"0.583"},"H","pos",10,54928.9921875,86817.6484375,97547.796875,93473.78125,83481.09375,107487.953125,81051.1953125,85102.578125,88333.609375,75809.4765625,0,0,null,36,"potential bp",null,null,705,0.28825514100670185]
[155.1310815927958,13.793476664225249,"C9H17NO",1,"N-Methylpelletierine",0.30000001192092896,0,"KEGG",0.14098796703305513,{"v":11.723502726526547,"d":"11.7"},null,1244872,null,-36.021126454528996,"fragment?","x-H2O",null,null,0.09,0.11,197481.625,13,{"v":1.2834510559017902,"d":"1.28"},{"v":0.12951831257832663,"d":"0.130"},"H","pos",10,126411.53125,108527.9765625,150199.28125,129680.9765625,145101.484375,144554.5625,160545.5,140987.859375,172294.171875,197481.625,0,0,null,13,"fragment?",null,null,266,3.1571955548328514]
[74.03673441243622,10.106870015462233,"C3H6O2",7,"Propanoate",0.30000001192092896,"TBR","KEGG_Metacyc_Lipidmaps_HMDB",0.8343916809086138,{"v":13.541982841723375,"d":"13.5"},null,1244872,"[PC (18:1/22:5)] 1-(11Z-octadecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phosphocholine",-759.5566862136134,"fragment?","x-H2O",null,null,0.04,0.45,108607.90625,142,{"v":0.8932912254133681,"d":"0.89"},{"v":0.7875066323576028,"d":"0.788"},"H","pos",10,57507.9140625,108607.90625,82498.265625,55118.609375,74981.21875,38627.53125,76416.8359375,71972.96875,92755.71875,66735.765625,0,0,null,142,"fragment?",null,null,1481,0.059714319004530586]
[791.546376210127,7.1419267272949165,"C45H78NO8P",26,"[PE (18:0/22:6)] 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine",0.30000001192092896,0,"KEGG_Lipidmaps_HMDB",-0.136223369873541,{"v":15.989056887558322,"d":"16.0"},null,1244872,"PE(18:1(11Z)/P-18:1(11Z))",63.99460165219898,"potential bp","xCl",null,null,0.13,0.6,890668.125,33,{"v":0.5721390158953102,"d":"0.57"},{"v":0.49796814613805507,"d":"0.498"},"H","pos",10,890668.125,357601,283150.3125,247476.21875,289945.59375,263055.8125,325347.28125,388836.1875,477043.71875,496960.375,0,0,null,33,"potential bp",null,null,675,0.49489243476616807]
[725.5363692836548,7.1586516825358,"C41H76NO7P",13,"PE(18:2(9Z,12Z)/P-18:1(11Z))",0.30000001192092896,0,"KEGG_HMDB",0.11421388771617569,{"v":16.185333969557973,"d":"16.2"},null,1244872,"PE(18:1(11Z)/P-18:1(11Z))",-2.01559146436,"double bond","x-H2O",null,"xFA",0.41,0.48,1410263.625,33,{"v":0.6909062696406018,"d":"0.69"},{"v":0.533296254485148,"d":"0.533"},"H","pos",10,1410263.625,691668.0625,418178.65625,565680.75,527598.6875,635466.5,515744.34375,936493.4375,676086.9375,903040.625,0,0,null,33,"double bond",null,null,669,0.3043672198350535]
[408.18009807531104,12.29567830403645,"C22H24N4O4",1,"Phe-Trp-Gly",0.30000001192092896,0,"Peptides",0.028779322243613736,{"v":18.670611309689356,"d":"18.7"},null,1244872,"L-Tryptophan",204.08999201735898,"2-mer","x2-mer",null,null,{"v":0.1,"d":"0.10"},0.21,304391.71875,22,{"v":1.2414668411113627,"d":"1.24"},{"v":0.3149774160901604,"d":"0.315"},"H","pos",10,262924.21875,196175.4375,211262.28125,243560.015625,221817.234375,241085.421875,304391.71875,265565.28125,294720.125,296274.59375,0,0,null,22,"2-mer",null,null,497,1.0304857580699172]
[173.1416900232685,13.802995096842434,"C9H19NO2",4,"[FA amino(9:0)] 9-amino-nonanoic acid",0.30000001192092896,0,"Lipidmaps",0.13089120611088745,{"v":20.294354638025936,"d":"20.3"},null,1244872,null,-18.010536843745,"minus h2o","x-H2O",null,"x-H2O",0.13,0.13,1031074.4375,13,{"v":1.2872170391624518,"d":"1.29"},{"v":0.25462297909860376,"d":"0.255"},"H","pos",10,702937.5625,686725.8125,952913.375,868936.0625,808825.25,816346.3125,979696.375,809102,993049,1031074.4375,0,0,null,13,"minus h2o",null,null,263,2.7125375262808675]
[145.01977610851074,10.745070088704416,"C5H7NO2S",2,"3,4-Dehydrothiomorpholine-3-carboxylate",0.30000001192092896,0,"KEGG_Metacyc",-0.011045389146470977,{"v":21.04674234191387,"d":"21.0"},null,1244872,"Cysteine adduct",-46.005516783836015,"formic acid","x-FA",1.6,"xC13xS34",0.01,0.81,2084157.25,32,{"v":1.5176340474858758,"d":"1.52"},{"v":0.5306836073323167,"d":"0.531"},"H","pos",10,569935.625,2081937.125,1871187.875,2084157.25,1562505.5,1948100.75,1996984,2027588.375,1811093,2004780.625,0,0,null,32,"formic acid",null,1,648,0.4119444895020729]
[862.557251464918,7.027160085042317,"C45H83O13P",9,"[PI (18:0/18:0)] 1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)",0.30000001192092896,0,"KEGG_Lipidmaps_HMDB",0.8416185900163986,{"v":21.732251244609582,"d":"21.7"},null,1244872,"Met-Trp-Asp",412.400220110506,"potential bp","x-NH3",4.4,"xC13",{"v":0.6,"d":"0.60"},0.6,313971.21875,75,{"v":1.9367199919688878,"d":"1.94"},{"v":0.455687074371266,"d":"0.456"},"H","pos",10,116700.7265625,110540.5234375,220297.296875,147918.390625,114861.6953125,97340.5234375,127449.359375,312653.3125,256551.46875,313971.21875,0,0,null,75,"potential bp",null,1,1186,0.6597557812643693]
[451.16087467940525,7.103680013020833,"C26H23F2NO4",1,"Flucythrinate",0.30000001192092896,0,"KEGG",2.1828039588084263,{"v":22.575341373504095,"d":"22.6"},null,1244872,"Met-Trp-Asp",1.0033561417710075,"bp|C13 isotope #1","xC13",null,"xNH3",0.93,0.93,1291512,75,{"v":1.3463427727981012,"d":"1.35"},{"v":0.762249587209076,"d":"0.762"},"H","pos",10,669731.625,489117.625,166200.65625,795034.3125,151752.03125,270707.6875,268696.3125,1291512,1133022.625,939751,0,0,null,75,"bp|C13 isotope #1",null,null,1181,0.07466308720475981]
[770.6023497984391,7.25377990722655,"C55H78O2",1,"demethylmenaquinone-9",0.30000001192092896,0,"Metacyc",2.668066533378713,{"v":24.17746236661183,"d":"24.2"},null,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",-14.990707974444035,"768.59+H2","xC13",null,null,0.09,0.09,9561295,26,{"v":1.0249086507275547,"d":"1.02"},{"v":0.7966456860737016,"d":"0.797"},"H","pos",10,7845885,8684898,6852252,6234352.5,6974460,7129231,7917726.5,9024816,8927807,9561295,0,0,null,26,"768.59+H2",null,null,531,0.04393313813327102]
[772.6176015730132,7.31072662353515,"C55H80O2",1,"demethylmenaquinol-9",0.30000001192092896,0,"Metacyc",2.16200983809285,{"v":24.76808006615847,"d":"24.8"},null,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",-12.975449891898052,"770.60+H2","xC13",-31.8,"xC13xO18",0.05,0.1,10185301,26,{"v":1.0954022072492406,"d":"1.10"},{"v":0.20259848482893963,"d":"0.203"},"H","pos",10,8757347,9148832,{"v":10185301,"d":"1.02E+07"},8822787,{"v":10078770,"d":"1.01E+07"},8937133,9454904,{"v":10159564,"d":"1.02E+07"},9619929,9576208,0,0,null,26,"770.60+H2",null,1,529,2.2454781240905644]
[805.5621094762915,10.104495035807282,"C46H80NO8P",28,"[PC (16:0/22:6)] 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine",0.30000001192092896,0,"KEGG_Lipidmaps_HMDB",0.09795077682687016,{"v":25.775608049464495,"d":"25.8"},null,1244872,"[PC (18:1/22:5)] 1-(11Z-octadecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phosphocholine",-28.031300116805028,"natural alkane chains","xNa+",null,null,0.02,0.44,1016944.1875,142,{"v":1.8686761281835358,"d":"1.87"},{"v":0.21542353601179665,"d":"0.215"},"H","pos",10,306016.09375,578045.375,953552.1875,931051.9375,916100.5625,1016944.1875,817049.6875,834974.875,637142.6875,528591.0625,0,0,null,142,"natural alkane chains",null,null,1472,3.967690096869338]
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[855.5773707580483,10.135451660156251,"C50H82NO8P",14,"PC(20:3(5Z,8Z,11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",0.30000001192092896,0,"KEGG_HMDB",0.11075660888215957,{"v":26.00231098251444,"d":"26.0"},3.005987749750152,1244872,"PC(20:3(5Z,8Z,11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",0,"bp","xNa+",null,null,0.24,0.45,350648.6875,334,{"v":2.415537276597492,"d":"2.42"},{"v":0.12224505781191362,"d":"0.122"},"H","pos",10,54521.1796875,104918.5625,350648.6875,267642.9375,331195.84375,278641.125,159381.546875,225751.09375,103049.25,86991.296875,0,0,null,334,"bp",null,1,1934,3.667289874885121]
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[147.06849754712331,11.561445109049465,"C9H9NO",3,"3-Methyloxindole",0.30000001192092896,0,"KEGG_Metacyc",0.3763220155978601,{"v":30.48290905991712,"d":"30.5"},null,1244872,"L-Phenylalanine",-18.010495581571007,"minus h2o","x-H2O",null,null,0.25,0.32,131750.421875,5,{"v":1.0638312823895173,"d":"1.06"},{"v":0.7888718505993366,"d":"0.789"},"H","pos",10,103008.4609375,99885.296875,110883.2734375,99909.03125,100817.1953125,95517.875,126720.3671875,89124.359375,131750.421875,83135.046875,0,0,null,5,"minus h2o",null,null,146,0.05892564175438365]
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[148.05247875378808,11.547168375651033,"C9H8O2",6,"trans-Cinnamate",0.30000001192092896,"TBR","KEGG_Metacyc_HMDB",0.09725678648672344,{"v":33.73367906348987,"d":"33.7"},null,1244872,"L-Phenylalanine",-17.02651545122501,"minus nh3","x-NH3",null,"x-H2Ox-FA",0.07,0.15,772083.75,5,{"v":1.1036018242964554,"d":"1.10"},{"v":0.5072161569042422,"d":"0.507"},"H","pos",10,702195.4375,565348,673194.875,728193.0625,662021.3125,772083.75,732473.0625,666390.1875,695585.5625,607347.1875,0,0,null,5,"minus nh3",null,null,135,0.3733603547553635]
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[132.02448575613593,13.091531473795566,"C5H8O2S",1,"THTC",0.30000001192092896,0,"KEGG",-0.100989951437747,{"v":36.62515116579315,"d":"36.6"},null,1244872,"L-Methionine",-17.026557208238984,"minus nh3","x-NH3",{"v":0,"d":"0.0"},"xC13xS34",0.12,0.12,9532348,7,{"v":0.9939813142610323,"d":"0.99"},{"v":0.9559226735895672,"d":"0.956"},"H","pos",10,9273127,8454082,8418638,8748332,7387168,7580254,9532348,8088166.5,8900911,8397751,0,0,null,7,"minus nh3",null,1,161,0.002064889773635895]
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[114.07926200058458,27.925282999674334,"C5H10N2O",2,"L-proline amide",0.30000001192092896,0,"Metacyc",-0.16148660380948746,{"v":40.25944919888932,"d":"40.3"},null,1244872,"L-Ornithine",-18.010600045873005,"minus h2o","x-H2O",null,null,0.15,0.31,894282.3125,100,{"v":6.007375045226935,"d":"6.01"},{"v":0.08059242864751989,"d":"0.081"},"H","pos",10,134613.453125,134558.625,313915.03125,202445.421875,626162.125,585286.3125,722735.3125,894282.3125,565781.0625,616339.875,0,0,"CONTAMINANTDB_0026",100,"minus h2o",null,null,1273,30.866256516341007]
[115.02690401454036,16.318886617024734,"C4H5NO3",1,"Maleamate",0.30000001192092896,"TBR","KEGG_Metacyc",0.014010860700355898,{"v":40.80594564327619,"d":"40.8"},null,1244872,"L-Aspartate",-18.010579518000014,"minus h2o","x-H2O",null,null,0.16,0.99,1718218.25,37,{"v":1.572414404053573,"d":"1.57"},{"v":0.5597915558163904,"d":"0.560"},"H","pos",10,297409.5,1670977.375,1422250.625,1391861.125,1302809.25,1360028.375,1376901.625,1718218.25,1434453.625,1649088,0,0,null,37,"minus h2o",null,null,716,0.3168770684378549]
[128.09497805822707,27.3084334309895,"C6H12N2O",3,"L-Lysine 1,6-lactam",0.30000001192092896,0,"KEGG_Metacyc",0.21537395454814123,{"v":40.97518137381129,"d":"41.0"},null,1244872,"L-Lysine",-18.01052470738,"minus h2o","x-H2O",null,null,0.02,0.14,593953,20,{"v":0.9717337661600359,"d":"0.97"},{"v":0.3364406721001298,"d":"0.336"},"H","pos",10,522219.0625,540138.375,593953,487663.03125,497137.875,449170.65625,508318.21875,524010.375,500151.0625,541288.25,0,0,null,20,"minus h2o",null,null,428,0.7946933676801836]
[135.0684048309261,13.92406494140625,"C8H9NO",4,"2-Phenylacetamide",0.30000001192092896,"TBR","KEGG_Metacyc_HMDB",-0.0811465708436607,{"v":41.35265285188772,"d":"41.4"},null,1244872,"L-Valine",17.989478844267992,"potential bp","x-FA",0.7,"xC13",0.05,0.11,3670278.25,4,{"v":0.9569580728628808,"d":"0.96"},{"v":0.6752038226871031,"d":"0.675"},"H","pos",10,3670278.25,3150513,2964632.5,3055226.5,2909882.25,3076636,3371399.75,3155811.5,3529464.75,3295220.25,0,0,null,4,"potential bp",null,1,107,0.1361021867609738]
[364.17385739254894,23.089354197184164,"C17H24N4O5",2,"Phe-Ala-Gln",0.30000001192092896,0,"Peptides",-3.035826431175013,{"v":41.70269267531224,"d":"41.7"},null,1244872,"Eflornithine",182.08697216379798,"2-mer","x2-mer",null,null,0.09,0.3,136311.515625,76,{"v":80.7745859375,"d":"80.77"},{"v":0.7115858139759548,"d":"0.712"},"H","pos",8,0,0,65820.515625,46714.703125,43979.125,37241.47265625,75414.40625,86134.765625,89022.2578125,136311.515625,0,0,null,76,"2-mer",null,null,1194,1.0945865212390058]
[73.05270438523452,27.313611009385834,"C3H7NO",6,"Aminoacetone",0.30000001192092896,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",0.722978952690167,{"v":42.60327709009313,"d":"42.6"},null,1244872,"L-Lysine",-73.0527489302323,"multi-charged (2)","x2+",3.9,"xC13xACN",0.06,0.17,7642279,20,{"v":1.0848508098540883,"d":"1.08"},{"v":0.6106350161214458,"d":"0.611"},"H","pos",10,5925943.5,7559850,7034595,6951957.5,6700106.5,6846913,7642279,6987795,7250402,6395100,130750.5390625,102955.671875,"CONTAMINANTDB_0006,  CONTAMINANTDB_0007",20,"multi-charged (2)",null,2,423,0.21132633398734477]
[148.07328392015248,16.540219930013016,"C6H12O4",14,"[FA methyl,hydroxy(5:0)] 3R-methyl-3,5-dihydroxy-pentanoic acid",0.30000001192092896,"Trypanocyc_TBR","KEGG_Metacyc_Lipidmaps_HMDB",-2.0967960015047407,{"v":42.62633632899303,"d":"42.6"},null,1244872,"L-Glutamine",2.0041830441319917,"bp|O18 isotope #1","xO18",null,"x-NH3",0.05,0.71,1383005.25,2,{"v":1.4824413733934039,"d":"1.48"},{"v":0.510305257210067,"d":"0.510"},"H","pos",10,452270.53125,1355586.375,1239044,1277900.125,1218473,1173836,1297036.625,1383005.25,1233762.25,1350366.25,0,0,null,2,"bp|O18 isotope #1",null,null,38,0.4619469440494049]
[158.04407675284557,19.739569600423167,"C4H6N4O3",3,"Allantoin",0.30000001192092896,"Trypanocyc","KEGG_Metacyc_HMDB",0.1947809520825269,{"v":43.168730991467925,"d":"43.2"},null,1244872,"Allantoin",0,"bp","xMSnoise",null,null,0.28,0.3,141128.09375,545,{"v":1.299591439785309,"d":"1.30"},{"v":0.44767155596093167,"d":"0.448"},"H","pos",10,77208.421875,81720.4921875,103907.875,95521.78125,141128.09375,92223.0390625,82979.390625,123563.265625,114544.328125,97758.9609375,15652.03515625,16238.7880859375,null,545,"bp",null,1,2217,0.6798174619907611]
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[164.0474042785276,13.919321594238266,"C9H8O3",13,"Phenylpyruvate",0.30000001192092896,"TBR","KEGG_Metacyc_HMDB",-0.026757406394265465,{"v":44.53796379250522,"d":"44.5"},null,1244872,"L-Valine",46.968446853494,"potential bp","x-NH3",-0.3,"xC13x-H2O",0.05,0.07,9269523,4,{"v":0.9428382194535898,"d":"0.94"},{"v":0.4678552223779262,"d":"0.468"},"H","pos",10,9269523,8339813,7638841,7835130,7096927,7343194.5,8569967,8032788,8606705,8203707.5,0,0,null,4,"potential bp",null,1,103,0.4394075847421003]
[553.1654512429595,18.240399983723833,"C23H31N5O7S2",1,"Asp-Met-Trp-Cys",0.30000001192092896,0,"Peptides",-2.7811721993528367,{"v":45.176640814219304,"d":"45.2"},null,1244872,"sn-glycero-3-Phosphocholine",296.06223157621395,"potential bp|C13 isotope #1","xK+",null,null,0.25,0.59,109301.734375,16,{"v":1.2548627606459872,"d":"1.25"},{"v":0.6588346757978325,"d":"0.659"},"H","pos",10,43042.05859375,105149.5078125,97829.34375,61039.734375,70894.4765625,46618.6015625,76658.34375,109301.734375,81404.6484375,84624.171875,0,0,null,16,"potential bp|C13 isotope #1",null,null,320,0.14487932781341717]
[537.191513556651,18.266983235677,"C20H35N5O8S2",1,"Glu-Met-Met-Gln",0.30000001192092896,0,"Peptides",-3.1029601311796853,{"v":45.25642318174829,"d":"45.3"},null,1244872,"sn-glycero-3-Phosphocholine",280.088303514954,"potential bp|C13 isotope #1","xNa+",null,null,0.05,0.41,874106.625,16,{"v":0.9187223617718651,"d":"0.92"},{"v":0.20798079563961902,"d":"0.208"},"H","pos",10,828154.375,785269.875,874106.625,477636.96875,557657.4375,347745.5,713681.375,768607.5625,668485.4375,709643.5625,0,0,null,16,"potential bp|C13 isotope #1",null,null,295,1.770653740163905]
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[83.07342248007126,27.365388997395833,"C5H9N",4,"Piperideine",0.30000001192092896,"TBR","KEGG_Metacyc",0.22052639191064405,{"v":51.62248614500406,"d":"51.6"},null,1244872,"L-Lysine",-63.0320371306763,"fragment?","x-FA",null,null,0.05,0.13,980588.9375,20,{"v":0.9913086558761834,"d":"0.99"},{"v":0.8339214845552745,"d":"0.834"},"H","pos",10,889840.75,876190.75,957319.5,798678.5625,825199.625,769640.75,846754.3125,903928,860219.125,980588.9375,75537.2578125,61509.30859375,null,20,"fragment?",null,null,426,0.034093649980562926]
[193.0254964443965,25.003299763997333,"C4H8N3O4P",1,"creatinine phosphate",0.30000001192092896,0,"Metacyc",0.6790981862216452,{"v":52.51780625028891,"d":"52.5"},null,1244872,"L-Histidine",37.95594367159498,"2M+K","xK+",null,null,0.02,0.43,103454.765625,30,{"v":0.9736457624831358,"d":"0.97"},{"v":0.9448178715087078,"d":"0.945"},"H","pos",10,55313.73046875,103454.765625,88554.8671875,82530.0390625,92786.9140625,79874.90625,78345.1328125,76239.140625,78933.7109375,76332.1640625,0,0,null,30,"2M+K",null,null,639,0.0037699743627182423]
[498.1797280538128,21.340216674804665,"C21H30N4O8S",5,"Ala-Met-Asp-Tyr",0.30000001192092896,0,"Peptides",1.744410089651098,{"v":53.14011965114438,"d":"53.1"},null,1244872,"HEPES",260.08065338633696,"potential bp","xNa+",-5.9,"xS34xNa+xK+xC13",0.34,0.45,3937017,19,{"v":1.3289024203275137,"d":"1.33"},{"v":0.5386329437388353,"d":"0.539"},"H","pos",10,1623217.625,3126010.5,3937017,3095229.5,3363570.75,3170382.25,2405132.25,3906128.5,2592341.75,3071365.25,0,0,null,19,"potential bp",null,1,371,0.2704214668522479]
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[261.08425559617416,21.337833455403498,"C10H15NO7",2,"Hymexazol  O-glucoside",0.30000001192092896,0,"KEGG",-3.1174769204267436,{"v":55.22422854440163,"d":"55.2"},null,1244872,"HEPES",22.985285681162026,"2M+Na|C13 isotope #1","xC13",null,"xNa+",0.17,0.19,849881.625,19,{"v":1.1061864884588772,"d":"1.11"},{"v":0.6320385286828774,"d":"0.632"},"H","pos",10,581459.875,765170.375,849881.625,774945.5,738645.3125,747457.1875,656053.5625,833570.625,698145.9375,774812.3125,0,0,null,19,"2M+Na|C13 isotope #1",null,null,379,0.1566555691011612]
[110.99891790471646,37.886516927083335,"CH5NO3S",1,"aminomethanesulfonate",0.30000001192092896,0,"Metacyc",-0.41579102512769744,{"v":61.071248608823225,"d":"61.1"},null,1244872,null,-39.02905317565201,"fragment?|N15 isotope #1","xN15",null,null,0.07,0.18,309776.875,45,{"v":2.2577546331816625,"d":"2.26"},{"v":0.0180774709159788,"d":"0.018"},"H","pos",10,114251.5,146932.578125,271469.8125,280835.03125,290944.78125,246070.8125,309776.875,279912.6875,291014.6875,289629.1875,0,0,null,45,"fragment?|N15 isotope #1",null,null,813,27.53064211110727]
[277.05825071375534,21.32824991861967,"C13H11NO6",1,"2-phthalimidoglutarate",0.30000001192092896,0,"Metacyc",-2.250452450702109,{"v":61.42522208217913,"d":"61.4"},null,1244872,"HEPES",38.95927344926102,"2M+K|C13 isotope #1","xC13",null,null,0.26,0.46,106402.1640625,19,{"v":1.1327832570979053,"d":"1.13"},{"v":0.76731532755845,"d":"0.767"},"H","pos",10,46975.32421875,91660.2890625,106402.1640625,77688.25,82269.9609375,72454.2421875,64035.9921875,93008.109375,86735.7421875,83584.5390625,0,0,null,19,"2M+K|C13 isotope #1",null,null,416,0.05974205726369637]
[293.14169037664215,16.540221659342432,"C19H19NO2",1,"Melosatin B",0.30000001192092896,0,"KEGG",-0.46601725231884544,{"v":61.43125304756631,"d":"61.4"},null,1244872,"L-Glutamine",147.07248320787,"2-mer|C13 isotope #1","xC13",null,null,0.02,0.38,733180.1875,2,{"v":1.247717794336128,"d":"1.25"},{"v":0.5290737802864534,"d":"0.529"},"H","pos",10,399372.34375,697418.1875,691539,733180.1875,653083.375,684463.8125,693834.625,674650.4375,679951.0625,678631.6875,0,0,null,2,"2-mer|C13 isotope #1",null,null,46,0.41378054699157196]
[71.07343650104849,36.790383300781166,"C4H9N",2,"3-Buten-1-amine",0.30000001192092896,0,"KEGG",0.6606593812437258,{"v":62.43510051804913,"d":"62.4"},null,1244872,"Putrescine",-17.026526517289298,"minus nh3","x-NH3",null,null,0.12,0.22,511299.28125,200,{"v":0.3195505646539095,"d":"0.32"},{"v":0.009860341466414185,"d":"0.010"},"H","pos",10,469727.53125,511299.28125,344405.25,469266.15625,201611.515625,247678.5,143423.546875,170064.125,88452.0078125,112228.2421875,0,0,null,200,"minus nh3",null,null,1643,91.39072038108263]
[239.0945508772334,21.4218998209635,"C15H13NO2",5,"N-Hydroxy-2-acetamidofluorene",0.30000001192092896,0,"KEGG_Metacyc",-1.1470868981180369,{"v":65.29078631947098,"d":"65.3"},null,1244872,"HEPES",0.9955931534180138,"potential bp","xMSnoise",null,null,0.13,0.26,165427.625,19,{"v":1.2164150400735891,"d":"1.22"},{"v":0.43940988335053477,"d":"0.439"},"H","pos",10,94181.34375,136762.921875,159954.625,142391.96875,165427.625,145584.71875,127731.5625,153192.515625,107824,121644.296875,0,0,null,19,"potential bp",null,null,404,0.5074205679760272]
[255.1255488771191,21.352233479817667,"C16H17NO2",2,"6-(1,2,3,4-Tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone",0.30000001192092896,0,"KEGG",-2.330409782887665,{"v":65.35479154591664,"d":"65.4"},null,1244872,"HEPES",17.026582010604017,"2M+NH3","xNH3",null,null,0.27,0.37,244979.09375,19,{"v":1.3693264759389268,"d":"1.37"},{"v":0.4201044089569925,"d":"0.420"},"H","pos",10,111342.2265625,189578.375,202236.859375,192932.28125,193138.28125,187522.546875,167079.453125,244979.09375,179283.0625,156455.109375,0,0,null,19,"2M+NH3",null,null,396,0.506661360242688]
[157.07391344166047,25.012866617838498,"C7H11NO3",3,"Paramethadione",0.30000001192092896,0,"KEGG",-0.1938714517754018,{"v":68.35007170037886,"d":"68.4"},null,1244872,"L-Histidine",2.004396402641987,"bp|O18 isotope #1","xO18",null,null,0.18,0.31,135826.1875,30,{"v":0.9700018001205237,"d":"0.97"},{"v":0.9194830863285035,"d":"0.919"},"H","pos",10,86381.15625,135826.1875,108233.296875,101389.8828125,95284.8125,106710.7734375,94080.265625,121461.2578125,103209.2578125,117591.6640625,0,0,null,30,"bp|O18 isotope #1",null,null,637,0.006954569615244667]
[151.06335111988665,28.4711334228515,"C8H9NO2",16,"(Z)-4-Hydroxyphenylacetaldehyde-oxime",0.30000001192092896,"TBR","KEGG_Metacyc",-0.13106365774498369,{"v":70.52360024840432,"d":"70.5"},null,1244872,"Pyridoxamine",-17.02657255044801,"minus nh3","x-NH3",null,null,0.13,0.4,253634.4375,149,{"v":0.845845986444086,"d":"0.85"},{"v":0.5753378522183826,"d":"0.575"},"H","pos",10,253634.4375,170092.0625,237035.796875,133454.390625,154635.28125,145259.65625,162200.765625,196206.59375,150960.40625,121979.015625,0,0,null,149,"minus nh3",null,null,1510,0.2622132787258327]
[499.18339068907153,21.342649739583333,"C26H29NO9",1,"13-Deoxycarminomycin",0.30000001192092896,0,"KEGG",-2.5435026024170515,{"v":71.88727701007036,"d":"71.9"},null,1244872,"HEPES",261.08431535249304,"potential bp|C13 isotope #1","xNa+",null,"xNa+",0.39,0.47,675397,19,{"v":1.302269275836872,"d":"1.30"},{"v":0.5986340615478005,"d":"0.599"},"H","pos",10,260379.203125,519444.875,675397,522185.3125,540610.8125,540365.5625,368738.4375,646802.5,463937.78125,543074.25,0,0,null,19,"potential bp|C13 isotope #1",null,null,384,0.19234456427481855]
[702.3581884507638,19.0589166259765,"C40H55O7SNa",1,"[PR] Nostoxanthin sulfate",0.30000001192092896,0,"Lipidmaps",1.6226346347624032,{"v":73.76556024603617,"d":"73.8"},null,1244872,null,272.45147621413105,"potential bp","xC13",null,null,0.06,0.13,420395.875,55,{"v":0.9615813630069019,"d":"0.96"},{"v":0.5770367362833515,"d":"0.577"},"H","pos",10,374362.09375,405908.625,420395.875,357041.40625,400209.1875,401814.5,391473.3125,358820.46875,395935.71875,327965.6875,0,0,null,55,"potential bp",null,null,1058,0.21796360229404]
[282.0628859138863,21.438716837565,"C29H24O12",1,"Theaflavin",0.30000001192092896,0,"HMDB",-2.614567585571432,{"v":74.34547952812699,"d":"74.3"},null,1244872,"Theaflavin",0,"bp","xNa+",null,"xS34",0.09,0.09,1204715.25,174,{"v":1.0092435555796246,"d":"1.01"},{"v":0.9128993604402996,"d":"0.913"},"Double-charge","pos",10,1081878.875,1166282,1144064.75,1104395.625,1080188.375,1109421.625,1204715.25,1064226.625,1149419.625,1019467.0625,0,0,null,174,"bp",null,1,1587,0.008038623009392988]
[404.21604181009775,5.802708307902017,"C17H30N6O4",1,"Lys-Val-His",0.1,0,"Peptides",2.4479612966205884,{"v":-624.1116971683731,"d":"-624.1"},null,12472,"Lys-Val-His",0,"bp","xC13",null,null,1.41,1.41,1455926.25,162,{"v":3.399375163895803,"d":"3.40"},{"v":0.607077792418964,"d":"0.607"},"Na","pos",8,428292.3125,0,1217299.25,664427.125,745048.625,718429.5625,1455926.25,0,558720.625,357079.71875,0,0,null,162,"bp",null,1,1557,0.2292575308960185]
[452.160532135731,4.8857185081199335,"C17H24N8O5S",1,"Cys-Gly-His-His",0.1,0,"Peptides",2.479435499202356,{"v":-329.8241899343681,"d":"-329.8"},null,12472,"Magnoshinin",15.974120753802993,"salt (Na<>K)","xK+",null,null,1.41,1.41,235299.65625,262,{"v":0.6919788397258058,"d":"0.69"},{"v":0.7333938414320939,"d":"0.733"},"H","pos",9,121926.5390625,134188.703125,194382.3125,154633.859375,220222.546875,182304.796875,177226.328125,0,235299.65625,148473.921875,0,0,null,262,"salt (Na<>K)",null,null,1781,0.09859874906355279]
[501.2729549258283,5.529012616475416,"C21H39N7O5S",1,"Arg-Met-Val-Pro",0.1,0,"Peptides",-1.6323013074494783,{"v":-279.8146514881148,"d":"-279.8"},null,12472,"Arg-Met-Val-Pro",0,"bp",{"$nulls":3},1.41,1.41,335219,341,{"v":0.9549092484212879,"d":"0.95"},{"v":0.9769524425651527,"d":"0.977"},"H","pos",8,195944.421875,0,211170.953125,156997,277760.3125,233592.90625,187109.140625,0,335219,278228.75,0,0,null,341,"bp",null,1,1945,0.0005317295025926318]
[431.2733907784842,7.444526236397866,"C19H37N5O6",3,"Ala-Leu-Lys-Thr",0.1,0,"Peptides",-3.101259675931909,{"v":-182.0864529609225,"d":"-182.1"},null,48,"Ala-Leu-Lys-Thr",0,"bp",{"$nulls":3},0.97,1.41,374939.8125,322,{"v":1.2705097672838155,"d":"1.27"},{"v":0.8082528923966823,"d":"0.808"},"H","pos",7,146817.078125,203760.171875,0,100175.3359375,64178.37890625,0,70472.0078125,374939.8125,78424.4296875,0,0,0,null,322,"bp",null,1,1902,0.04686939498739955]
[145.15792612020243,23.06663370768217,"C7H19N3",1,"Spermidine",0.1,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",-0.013043529108400342,{"v":-174.87904437419434,"d":"-174.9"},null,48,"Spermidine",0,"bp",{"$nulls":3},0.09,1.41,5032035,91,{"v":2.671032169268864,"d":"2.67"},{"v":0.33785216609991664,"d":"0.338"},"H","pos",8,0,3554191.75,0,2931994.25,4111335.25,4616735.5,5032035,4461325.5,3730110.75,3936543,4272741,4376898,null,91,"bp",null,1,1251,1.3610803060226158]
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[483.1580488871835,10.092110443115233,"C17H27N5O10",4,"Asn-Val-Asp-Asp",0.1,0,"Peptides",-0.18005272907835418,{"v":0.9126975337261634,"d":"0.9"},null,148,"Asn-Val-Asp-Asp",0,"bp",{"$nulls":3},{"v":0.7,"d":"0.70"},1.41,196480.859375,475,{"v":1.318724727368749,"d":"1.32"},{"v":0.7112825107672838,"d":"0.711"},"Na","pos",8,114221.7109375,85040.828125,162673.25,159740.0625,0,165506.53125,196480.859375,66291.578125,145962.28125,0,0,0,null,475,"bp",null,1,2139,0.11329584473852741]
[129.09022046863547,14.615801662868916,"C5H11N3O",3,"4-Guanidinobutanal",0.1,"TBR","KEGG_Metacyc",0.13804577531293583,{"v":1.1612665555686892,"d":"1.2"},null,1244872,null,-18.035742568585988,"fragment?",{"$nulls":3},0.24,1.41,244094.703125,391,{"v":1.5639691203356587,"d":"1.56"},{"v":0.673040775115375,"d":"0.673"},"H","pos",9,0,244094.703125,202610.109375,235777.453125,223203.6875,210067.03125,223814.5,157942.078125,229916.5625,223869.5,0,0,null,391,"fragment?",null,null,2018,0.14823511227468528]
[176.07975068292777,17.785315167462333,"C6H12N2O4",4,"Ala-Ser",0.1,0,"Metacyc_Peptides",-0.29847612394595824,{"v":1.9259575095166876,"d":"1.9"},null,1244872,"Ala-Ser",0,"bp",{"$nulls":3},0.18,1.41,18775.6796875,648,{"v":2.60616950906232,"d":"2.61"},{"v":0.33660791282514313,"d":"0.337"},"H","pos",9,0,12787.0537109375,18727.52734375,14039.2216796875,12704.1162109375,13883.158203125,14549.5498046875,18775.6796875,10305.4296875,13979.6689453125,0,0,null,648,"bp",null,1,2339,1.162869230326025]
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[259.15360602142215,14.586762943974234,"C11H21N3O4",5,"Leu-Ala-Gly",0.1,0,"Peptides",0.6885350423134308,{"v":2.2751253759930883,"d":"2.3"},null,1244872,null,5.999416716296992,"potential bp",{"$nulls":3},0.29,1.41,154839.65625,364,{"v":1.996055232941286,"d":"2.00"},{"v":0.4932403663972377,"d":"0.493"},"H","pos",9,0,120919.6875,154839.65625,104419.8984375,88954.765625,107351.2578125,96263.171875,145099.203125,108281.4296875,128445.90625,0,0,null,364,"potential bp",null,null,1972,0.4264962346389015]
[160.12117221270333,26.28661114728,"C7H16N2O2",6,"N6-Methyl-L-lysine",0.1,0,"KEGG_Metacyc_HMDB",-0.42579329282441614,{"v":4.167683014309206,"d":"4.2"},null,1244872,"N6-Methyl-L-lysine",0,"bp",{"$nulls":3},0.32,1.41,75105.640625,621,{"v":1.8945567471009224,"d":"1.89"},{"v":0.5305623251699612,"d":"0.531"},"H","pos",9,0,42142.984375,75105.640625,58914.6640625,41252.4921875,41684.359375,30750.310546875,49091.96484375,30283.736328125,40943.0390625,0,0,null,621,"bp",null,1,2312,0.3363957212396578]
[812.6769516407704,7.829988945855034,"C47H93N2O6P",1,"SM(d18:1/24:1(15Z))",0.1,0,"KEGG_Lipidmaps_HMDB",0.020035605638651657,{"v":4.2144241599436745,"d":"4.2"},null,1244872,"Uracil",700.649805147539,"814.69-H2",null,0.1,"xC13",0.18,1.41,948598.125,151,{"v":2.2794487717615675,"d":"2.28"},{"v":0.41132899544937773,"d":"0.411"},"H","pos",9,0,446072.03125,948598.125,777126.125,931044.125,834484.875,442003.09375,574795.25,260580.359375,458119.375,0,0,null,151,"814.69-H2",null,1,1517,0.7518639215165503]
[814.6918941183515,7.83582503000895,"C47H95N2O6P",3,"SM(d18:0/24:1(15Z))",0.1,0,"KEGG_HMDB",-0.8043583969810741,{"v":4.285764788300361,"d":"4.3"},null,12448,"Uracil",702.664755592571,"812.68+H2",{"$nulls":3},{"v":0.2,"d":"0.20"},1.41,240315.875,151,{"v":1.974164937011989,"d":"1.97"},{"v":0.5027671190178775,"d":"0.503"},"H","pos",8,0,136309.421875,227190.171875,221803.046875,223250.609375,240315.875,115533.25,153564.03125,0,132657.1875,0,0,null,151,"812.68+H2",null,null,1520,0.4402299102514584]
[145.11030030177378,14.549933200412317,"C7H15NO2",6,"4-Trimethylammoniobutanoate",0.1,"TBR","KEGG_Metacyc_HMDB",-0.05242398525159337,{"v":4.426481356975976,"d":"4.4"},null,14872,"Ectoine",3.0360553089909956,"potential bp","xFA",null,null,0.16,1.41,179080.25,136,{"v":1.0977021144409136,"d":"1.10"},{"v":0.5728537046346623,"d":"0.573"},"H","pos",9,112065.5,129875.671875,143757.65625,87771.953125,0,81269.8515625,147353.125,118226.2109375,122896.2421875,179080.25,0,0,null,136,"potential bp",null,null,1444,0.23969316316061476]
[87.03195943901021,16.323739929199217,"C3H5NO2",3,"2-Aminoacrylate",0.1,"TBR","KEGG_Metacyc_HMDB",0.22241721580605422,{"v":4.510749751450219,"d":"4.5"},null,1244872,"L-Aspartate",-46.005497932872615,"formic acid","x-FA",null,null,0.16,1.01,864169,37,{"v":1.4879145021069433,"d":"1.49"},{"v":0.6161088658477683,"d":"0.616"},"H","pos",10,145583.953125,864169,753085.125,712186.125,665421.5625,642579.5,665648,836778.0625,737491.125,798115.375,0,0,"CONTAMINANTDB_0013",37,"formic acid",null,null,718,0.22241987261787044]
[784.6450593978933,7.885598133228433,"C45H89N2O6P",2,"SM(d18:1/22:1(13Z))",0.1,0,"KEGG_HMDB",-0.9848442191124946,{"v":4.889903425379926,"d":"4.9"},null,1244872,"SM(d18:0/18:0)",52.03053273240505,"786.66-H2",{"$nulls":3},0.08,1.41,327523.46875,130,{"v":2.4747124731350234,"d":"2.47"},{"v":0.3759370664647478,"d":"0.376"},"H","pos",9,0,159543.515625,298508.75,295751.8125,294226.90625,327523.46875,186669.46875,208154.859375,104557.203125,166814.734375,0,0,null,130,"786.66-H2",null,null,1425,1.0680194326048043]
[786.6612412917436,7.896196322970917,"C45H91N2O6P",2,"SM(d18:1/22:0)",0.1,0,"KEGG_Lipidmaps_HMDB",-0.33941765160662524,{"v":5.017559173628168,"d":"5.0"},null,1244872,"SM(d18:0/18:0)",54.04672155287108,"784.65+H2","C4H6",{"v":1,"d":"1.0"},"xC13",0.02,1.41,486218.34375,130,{"v":2.422087499684805,"d":"2.42"},{"v":0.3900173709076172,"d":"0.390"},"H","pos",9,0,242285.515625,449610.75,399726.34375,486218.34375,424736.3125,290062.03125,296774.6875,166782.0625,284650.75,0,0,null,130,"784.65+H2",null,1,1424,1.0103908542423476]
[294.15825601669417,11.875053688331883,"C15H22N2O4",2,"Leu-Tyr",0.1,0,"Peptides",0.16413187077415947,{"v":5.170327066195405,"d":"5.2"},null,1244872,"Leu-Tyr",0,"bp",{"$nulls":3},0.34,1.41,149941.453125,535,{"v":2.4081242907182285,"d":"2.41"},{"v":0.3724661658407187,"d":"0.372"},"H","pos",9,0,88619.8515625,149941.453125,121901.703125,132654.34375,130273.0546875,80872.1796875,132535.4375,72249.6171875,96471.703125,0,0,null,535,"bp",null,1,2207,0.7399326403889366]
[317.29322547478944,8.9620854695638,"C18H39NO3",1,"[SP hydrox] 4-hydroxysphinganine",0.1,"TBR","KEGG_Metacyc_Lipidmaps_HMDB",-0.08834057252981814,{"v":5.3976838516402905,"d":"5.4"},null,244872,"[SP hydrox] 4-hydroxysphinganine",0,"bp",{"$nulls":3},0.52,1.41,515232.9375,265,{"v":1.9703409191323664,"d":"1.97"},{"v":0.5216231396193278,"d":"0.522"},"H","pos",8,0,343745.375,0,172379.640625,102929.8828125,515232.9375,463885.5,213410.078125,270390.53125,273167.875,0,0,null,265,"bp",null,1,1785,0.30750819195327506]
[732.6146737162525,7.943879643192983,"C41H85N2O6P",1,"SM(d18:0/18:0)",0.1,0,"KEGG_Lipidmaps_HMDB",-0.19455941039033975,{"v":5.58769345874139,"d":"5.6"},null,1244872,"SM(d18:0/18:0)",0,"bp",null,2.2,"xC13",0.05,1.41,2116717.75,130,{"v":2.8614439579110815,"d":"2.86"},{"v":0.3114846896108624,"d":"0.311"},"H","pos",9,0,540658.9375,2116717.75,1479371.125,1785448.5,1292465.375,800213.875,746851.375,482853.84375,471137.46875,0,0,null,130,"bp",null,1,1421,1.7157726157704272]
[282.01195640903575,17.832851833767332,"C6H13O9P",46,"D-Glucose 6-phosphate",0.1,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",0.2513263396394847,{"v":5.694999280993491,"d":"5.7"},null,14872,"D-Glucose 6-phosphate",0,"bp","xNa+",null,null,0.23,1.41,27131.060546875,646,{"v":1.3682486037305945,"d":"1.37"},{"v":0.3562306489505088,"d":"0.356"},"Na","pos",9,11020.4814453125,16982.60546875,19725.748046875,9906.4306640625,0,10409.9609375,22298.607421875,16016.5771484375,17033.03125,27131.060546875,0,0,null,646,"bp",null,1,2337,0.7088267254398831]
[276.09594188294164,15.078400166829418,"C10H16N2O7",2,"GammaGlutamylglutamicacid",0.1,0,"KEGG_Metacyc_HMDB",-0.1503625386983647,{"v":5.81462370416964,"d":"5.8"},null,24,"GammaGlutamylglutamicacid",0,"bp",{"$nulls":3},1.41,1.41,137288.546875,552,{"v":65.7348203125,"d":"65.73"},{"v":0.9851973646603529,"d":"0.985"},"H","pos",4,0,0,128125.3515625,0,83411.6328125,137288.546875,0,131469.640625,0,0,0,0,null,552,"bp",null,1,2230,0.49857708685025337]
[758.629346529974,7.967727774160866,"C43H87N2O6P",1,"SM(d18:1/20:0)",0.1,0,"KEGG_Lipidmaps_HMDB",-1.3555853715544606,{"v":5.870278044359084,"d":"5.9"},null,1244872,"[SP (16:0)] N-(hexadecanoyl)-sphinganine-1-phosphocholine",54.046587939191,"potential bp","C4H6",0.2,"xC13",0.13,1.41,230248.25,40,{"v":1.6518694639452836,"d":"1.65"},{"v":0.6316632270628444,"d":"0.632"},"H","pos",9,0,169092.171875,201461.4375,153526.328125,230248.25,189426.734375,126853.3203125,152464.875,91361.8203125,125024.609375,0,0,null,40,"potential bp",null,1,752,0.20770187282339053]
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[479.3382270549782,9.137795893351234,"C24H50NO6P",5,"[PC (16:1)] 1-(1Z-hexadecenyl)-sn-glycero-3-phosphocholine",0.1,0,"KEGG_Lipidmaps_HMDB",0.5273027434312807,{"v":17.9233144673642,"d":"17.9"},null,14872,"[PC (16:1)] 1-(1Z-hexadecenyl)-sn-glycero-3-phosphocholine",0,"bp",null,2.8,"xC13",0.18,1.41,435108.875,293,{"v":2.210646382308506,"d":"2.21"},{"v":0.43008373695050545,"d":"0.430"},"H","pos",8,0,348449.9375,143522.25,142818.234375,0,115830.734375,335190.71875,435108.875,231793.859375,431313.53125,0,0,null,293,"bp",null,1,1853,0.6771529009947335]
[495.332754345074,9.1565037480107,"C24H50NO7P",5,"[PC (16:0)] 1-hexadecanoyl-sn-glycero-3-phosphocholine",0.1,0,"KEGG_Lipidmaps_HMDB",-0.3248191367159436,{"v":18.0910071529276,"d":"18.1"},-0.1974388921002603,1244872,"[PC (16:0)] 1-hexadecanoyl-sn-glycero-3-phosphocholine",0,"bp",{"$nulls":3},{"v":0,"d":"0.00"},1.41,271239.9375,387,{"v":2.5661183671984427,"d":"2.57"},{"v":0.3617662512022932,"d":"0.362"},"H","pos",9,0,137432.5,271239.9375,221113.859375,160144.03125,209839.546875,176149.203125,176518.859375,145388.453125,234780.1875,0,0,null,387,"bp",null,1,2012,1.2263544977989649]
[193.06003454514897,8.955870691935218,"C7H15NOS2",1,"6-methylthiohexylhydroximate",0.1,0,"Metacyc",2.067351051718208,{"v":18.227892172580884,"d":"18.2"},null,12448,"Xanthine",41.026537740067,"2M+ACN+H","xACN",null,null,0.33,1.41,100082.171875,35,{"v":1.8528971513243868,"d":"1.85"},{"v":0.5468208673391471,"d":"0.547"},"H","pos",8,0,87511.609375,99698.578125,91761.9765625,94562.65625,77502.3203125,62067.83984375,100082.171875,0,69236.3359375,0,0,null,35,"2M+ACN+H",null,null,694,0.30597956365522505]
[509.384981479132,9.190924072265618,"C26H56NO6P",8,"LysoPC(O-18:0)",0.1,0,"KEGG_HMDB",0.014666770462319068,{"v":18.397759125963436,"d":"18.4"},null,1244872,"[PC (16:0)] 1-hexadecanoyl-sn-glycero-3-phosphocholine",14.052217749238991,"potential bp",{"$nulls":3},0.12,1.41,204259.4375,387,{"v":2.1038085185077344,"d":"2.10"},{"v":0.46518001098272094,"d":"0.465"},"H","pos",9,0,133621.921875,204259.4375,96674.3671875,175592.40625,111534.1796875,129041.28125,152073.65625,140801.4375,113787.921875,0,0,null,387,"potential bp",null,null,2013,0.5916188431218093]
[146.0768567167878,16.530140516493052,"C14H20N4O3",1,"4-coumaroyl-3-hydroxyagmatine",0.1,0,"Metacyc",0.3880653684708555,{"v":21.000589246201393,"d":"21.0"},null,244872,"4-coumaroyl-3-hydroxyagmatine",0,"bp","xMSnoise",null,null,0.22,1.41,344700.5,337,{"v":1.47934202753894,"d":"1.48"},{"v":0.5284237637182276,"d":"0.528"},"Double-charge","pos",9,93061.7578125,305072.78125,260488.390625,0,335817.6875,344700.5,248328.53125,340648.625,281759.40625,327958.21875,0,0,null,337,"bp",null,1,1940,0.3405626004180979]
[162.11575088479157,16.856133321126165,"C10H14N2",4,"Nicotine",0.1,"TBR","KEGG_Metacyc_HMDB",-0.0846632364984982,{"v":22.99370373752949,"d":"23.0"},null,1244872,"L-Asparagine",30.06224416427102,"potential bp",{"$nulls":3},0.08,1.41,175337.859375,49,{"v":1.7947167338821282,"d":"1.79"},{"v":0.571881508203398,"d":"0.572"},"H","pos",9,0,124196.375,129724.2421875,140568.40625,148599.28125,171433.15625,104938.5,117958.8125,135664.359375,175337.859375,0,66785.625,null,49,"potential bp",null,null,929,0.3123543535498693]
[204.1192422803965,12.994102096557617,"C20H32N4O5",2,"Pro-Val-Pro-Pro",0.1,0,"Peptides",2.266814614792118,{"v":23.042008399724754,"d":"23.0"},null,148,"Pro-Val-Pro-Pro",0,"bp","xC13",null,null,0.08,1.41,166610.78125,519,{"v":1.834774746216715,"d":"1.83"},{"v":0.15256549066277583,"d":"0.153"},"Double-charge","pos",8,64206.50390625,107991.890625,98206.03125,94964.609375,0,86797.6640625,149334.484375,166610.78125,0,131946.609375,0,0,null,519,"bp",null,1,2190,4.663043482896176]
[370.1685068602964,8.847055562337234,"C21H29O2Cl",1,"4-Chloroprogesterone",0.1,0,"KEGG",1.914756267336259,{"v":23.068274891615328,"d":"23.1"},null,124,"4-Chloroprogesterone",0,"bp",{"$nulls":3},1.41,1.41,131280,559,{"v":60.7445859375,"d":"60.74"},{"v":0.5363345627022422,"d":"0.536"},"Na","pos",6,0,0,118356.875,114978.21875,131280,121630.9765625,121489.171875,0,123580.4296875,0,0,0,null,559,"bp",null,1,2237,0.4610550804906241]
[952.8281611994024,6.5508796409324335,"C58H112O9",1,"[FA (16:0/16:0/20:0)] 1-O-[(6'-O-hexadecanoyl)-a-D-glucopyranosyl]-(2-hexadecanoyloxy)-eicosane",0.1,0,"Lipidmaps",-1.3338631912478016,{"v":23.674372388739016,"d":"23.7"},null,12472,null,5.034538258502948,"950.81+H2",{"$nulls":3},1.41,1.41,181291.859375,284,{"v":0.7446899470356269,"d":"0.74"},{"v":0.789993004277273,"d":"0.790"},"H","pos",9,66561.890625,83196.796875,181291.859375,171693.484375,162963.515625,177838.890625,111523.7890625,0,82701.59375,175100.71875,0,0,null,284,"950.81+H2",null,null,1839,0.05749078833693705]
[201.1366496293389,9.78595014299665,"C10H19NO3",1,"Capryloylglycine",0.1,0,"HMDB",0.0997683823776156,{"v":24.16295594940358,"d":"24.2"},null,4872,"Capryloylglycine",0,"bp",{"$nulls":3},0.28,1.41,315479,363,{"v":1.1510446859163133,"d":"1.15"},{"v":0.6282037625444906,"d":"0.628"},"H","pos",7,146752.5,170628.328125,141392.984375,0,0,0,219021.203125,146298.3125,315479,116293.984375,0,0,null,363,"bp",null,1,1970,0.19612951355011]
[197.0801615049391,12.838135217737266,"C8H11N3O3",3,"N-Acetyl-L-histidine",0.1,0,"KEGG_Metacyc",-0.056094145958038966,{"v":24.97653167213901,"d":"25.0"},null,1244872,"[FA amino(9:0)] 9-amino-nonanoic acid",23.938486703308996,"potential bp",{"$nulls":3},0.21,1.41,161193.78125,81,{"v":2.900451035258052,"d":"2.90"},{"v":0.2783658121126022,"d":"0.278"},"H","pos",9,0,73818.0234375,161193.78125,88088.609375,98330.21875,115714.8046875,91264.1796875,122841.3828125,120039.1015625,112330.3828125,0,0,null,81,"potential bp",null,null,1205,1.526521944166656]
[251.1160457999441,10.2752870912905,"C13H17NO4",1,"Ac-Tyr-OEt",0.1,0,"KEGG",0.30537224490109643,{"v":25.262181411014925,"d":"25.3"},-1.0485841337935207,14872,"Ac-Tyr-OEt",0,"bp",{"$nulls":3},0.01,1.41,179756.46875,498,{"v":1.3844905982820455,"d":"1.38"},{"v":0.33616613185811833,"d":"0.336"},"H","pos",9,87196.375,137649.5,104203.734375,67426.2421875,0,55721.99609375,156280.765625,155016.234375,179756.46875,113154.96875,0,0,null,498,"bp",null,1,2165,1.4671091708811292]
[229.2044024110683,11.375953369140616,"C13H27NO2",4,"2S-Amino-tridecanoic acid",0.1,0,"KEGG_Lipidmaps",0.17465731155614517,{"v":25.50683548953867,"d":"25.5"},null,12472,"2S-Amino-tridecanoic acid",0,"bp",{"$nulls":3},1.33,1.33,16124537,39,{"v":1.7564543730325721,"d":"1.76"},{"v":0.7349266675611485,"d":"0.735"},"H","pos",10,612711.875,8855273,558684.4375,713545,558631,720267,505546.4375,{"v":16124537,"d":"1.61E+07"},618466.5625,408858.71875,0,0,null,39,"bp",null,1,738,0.08223286260521873]
[803.5462148885048,10.131193796793616,"C46H78NO8P",18,"[PC (16:1/22:6)] 1-(9Z-hexadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine",0.1,0,"KEGG_Lipidmaps_HMDB",-0.22526606690120982,{"v":25.971211779863022,"d":"26.0"},null,12448,"PC(20:3(5Z,8Z,11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",-52.031370821081964,"fragment?","xNa+",null,null,0.03,1.41,150988.46875,334,{"v":2.765972073373822,"d":"2.77"},{"v":0.32739056938503674,"d":"0.327"},"H","pos",8,0,61288.67578125,107822.2421875,126699.109375,107871.6328125,150988.46875,83185,86337.765625,0,48403.8984375,0,0,null,334,"fragment?",null,null,1937,1.5552132743993783]
[284.0763003218545,16.9504334513345,"C10H12N4O6",1,"Xanthosine",0.1,"TBR","KEGG_Metacyc_HMDB",1.3035636896647034,{"v":26.785460763300385,"d":"26.8"},null,1244872,"L-Serine",179.033646857919,"potential bp|C13 isotope #1","xC13",null,null,0.42,1.12,165036.421875,36,{"v":1.400619172813576,"d":"1.40"},{"v":0.7101525986075305,"d":"0.710"},"H","pos",10,17984.99609375,155645.09375,54279.2421875,141830.546875,52014.49609375,163229.515625,85641.5703125,157548.0625,103047.640625,165036.421875,0,0,null,36,"potential bp|C13 isotope #1",null,null,700,0.10029768435300207]
[147.95391139879558,18.53586370294733,"CH3O5P",2,"Formyl phosphate",0.1,"TBR","KEGG_Metacyc",1.0144784575044146,{"v":27.429248330643777,"d":"27.4"},null,1244872,"Formyl phosphate",0,"bp",{"$nulls":3},0.26,1.41,63840.421875,632,{"v":1.8476224911551924,"d":"1.85"},{"v":0.5482119845785065,"d":"0.548"},"Na","pos",9,0,56642.9609375,45825.49609375,41523.6953125,40225.765625,48481.51171875,42810.65234375,61844.15625,41463.671875,63840.421875,9034.51953125,9757.287109375,null,632,"bp",null,1,2323,0.3227851640682686]
[165.06512956266633,13.477801852756068,"C6H7N5O",4,"3-Methylguanine",0.1,0,"KEGG_HMDB",-0.007462711819973045,{"v":27.67110782006704,"d":"27.7"},null,1244872,"3-Methylguanine",0,"bp",{"$nulls":3},{"v":0.2,"d":"0.20"},1.41,226910.84375,437,{"v":1.6563045504681377,"d":"1.66"},{"v":0.6292745874074809,"d":"0.629"},"H","pos",9,0,220239.359375,226910.84375,133873.625,216112.125,141119.796875,156892.65625,207890.796875,110285.6953125,178214.15625,0,0,null,437,"bp",null,1,2092,0.20440769277942494]
[688.552558106798,8.31455558494285,"C38H77N2O6P",1,"[SP (18:0/14:0)] N-(octadecanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine",0.1,0,"Lipidmaps",0.24951053656858496,{"v":27.83739384861854,"d":"27.8"},null,1244872,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine",-14.015238741438111,"methylation (-H2O)",null,1.9,"xC13",0.03,1.41,2970025,11,{"v":2.209787982499562,"d":"2.21"},{"v":0.4393750663517778,"d":"0.439"},"H","pos",9,0,2514108.5,2730551.75,2300399.75,2345313,2599990.5,2715335.25,2840311.5,2505869.5,2970025,0,0,null,11,"methylation (-H2O)",null,1,224,0.7299896179734716]
[81.98192157330149,16.214152308872766,"H3O3P",1,"Phosphonate",0.1,0,"KEGG_Metacyc",0.4752081898333621,{"v":27.966729930887173,"d":"28.0"},null,12448,"L-Threonine",-37.07624297407199,"fragment?",{"$nulls":3},0.04,1.41,165007.3125,48,{"v":160.3189921875,"d":"160.32"},{"v":0.20695357375791554,"d":"0.207"},"H","pos",7,0,0,76519.921875,148714.734375,83153.875,139834.71875,155630.671875,165007.3125,88405.9921875,0,0,0,null,48,"fragment?",null,null,925,12.878309977166841]
[154.03789633440738,16.184766496930802,"C6H6N2O3",2,"3-Imidazole-2-oxopropanoate",0.1,0,"KEGG",0.058235480677139156,{"v":29.33437771621616,"d":"29.3"},null,4872,"3-Imidazole-2-oxopropanoate",0,"bp",{"$nulls":3},0.81,1.41,325563.90625,352,{"v":1.2302247686586112,"d":"1.23"},{"v":0.8699395935481855,"d":"0.870"},"H","pos",7,0,325563.90625,0,226633.03125,0,208712.96875,85087.8125,315428.96875,150153.703125,209246.640625,0,0,null,352,"bp",null,1,1959,0.017661025266495763]
[154.03779918098547,16.999981463396832,"C6H6N2O3",2,"3-Imidazole-2-oxopropanoate",0.1,0,"KEGG",-0.5724746555220297,{"v":32.72306805240345,"d":"32.7"},null,1244872,"L-Asparagine",21.98430108361501,"potential bp",{"$nulls":3},0.33,1.41,173352.625,49,{"v":1.4061713804449167,"d":"1.41"},{"v":0.7563174276123712,"d":"0.756"},"H","pos",9,0,173352.625,42604.890625,110741.0703125,66989.3984375,125910.0078125,93299.359375,150464.140625,102965.9296875,105278.328125,0,0,null,49,"potential bp",null,null,930,0.07439748387251942]
[191.06178496071402,12.509410476684566,"C7H13NO3S",1,"N-Acetylmethionine",0.1,0,"KEGG_Metacyc_HMDB",0.22587535462997504,{"v":32.96340752869581,"d":"33.0"},null,12448,"Phenethylamine",69.97257951309001,"potential bp",{"$nulls":3},{"v":0.9,"d":"0.90"},1.41,607803.375,156,{"v":2.3582939473396105,"d":"2.36"},{"v":0.540203778074541,"d":"0.540"},"H","pos",8,0,314839.34375,128122.8203125,138903,148263.65625,138244.75,134680.34375,607803.375,158723.125,0,0,0,null,156,"potential bp",null,null,1532,0.2831225128195322]
[315.20488949493983,10.49743998209635,"C16H29NO5",2,"Butoctamide hydrogen succinate",0.1,0,"KEGG",0.18189089233053857,{"v":35.66837326687491,"d":"35.7"},null,12472,"Butoctamide hydrogen succinate",0,"bp",null,-0.7,"xC13",1.13,1.13,18265080,34,{"v":1.8155394010976005,"d":"1.82"},{"v":0.6820145803036304,"d":"0.682"},"H","pos",10,1342931.375,9827549,937754.25,900414.5,3223798.25,2250107.5,2015367.25,{"v":18265080,"d":"1.83E+07"},2309067.75,1606038.75,0,0,null,34,"bp",null,1,684,0.12348385170231224]
[315.20488945261485,10.864100036621084,"C16H29NO5",2,"Butoctamide hydrogen succinate",0.1,0,"KEGG",0.18175661449204483,{"v":37.83954599964814,"d":"37.8"},null,12472,"Butoctamide hydrogen succinate",0,"bp",{"$nulls":3},1.23,1.23,13810532,44,{"v":1.8500071399931233,"d":"1.85"},{"v":0.6965675431833012,"d":"0.697"},"H","pos",10,808027.625,7183051.5,937754.25,900414.5,1218557.25,1145981,973021.4375,{"v":13810532,"d":"1.38E+07"},1020412,515376.5,0,0,null,44,"bp",null,1,783,0.11228855589789305]
[282.11531998668033,11.664040798611099,"C20H14N2",1,"2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile",0.1,0,"KEGG",-2.192162999954346,{"v":38.24497334254899,"d":"38.2"},null,12472,"2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile",0,"bp",{"$nulls":3},1.41,1.41,223904.296875,442,{"v":0.589551455749362,"d":"0.59"},{"v":0.6290625218344347,"d":"0.629"},"H","pos",9,203767.015625,87946.46875,172101.59375,194000.453125,223904.296875,202523.484375,171980.109375,0,219592.8125,98673.4453125,0,0,null,442,"bp",null,1,2099,0.16673135443614504]
[704.5756843162173,8.245742515281384,"C47H76O4",1,"[ST (20:4)] cholest-5-en-3beta-yl (15S-hydroperoxy-5Z,8Z,12E,14Z-eicosatetraenoate)",0.1,0,"Lipidmaps",1.280697855778714,{"v":39.362646957096054,"d":"39.4"},null,1244872,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine",2.007909636129966,"701.56+H2|C13 isotope #1","xC13",null,null,{"v":0,"d":"0.00"},1.41,5053873,11,{"v":2.174256119535869,"d":"2.17"},{"v":0.44908573159104354,"d":"0.449"},"H","pos",9,0,4625289.5,4813879,3780437.25,3616258.75,5053873,5021885,5034679,4179934.25,4952708,0,0,null,11,"701.56+H2|C13 isotope #1",null,null,222,0.6894334420762295]
[303.19515527491393,11.330052312215168,"C17H25N3O2",1,"BAS 111",0.1,0,"Metacyc",0.7292679344034059,{"v":39.41446166436261,"d":"39.4"},null,12448,null,2.0059750899540063,"bp|C13 isotope #2","xC13",null,null,0.08,1.41,316921.03125,25,{"v":4.000277377787135,"d":"4.00"},{"v":0.19122016708606943,"d":"0.191"},"H","pos",8,0,88608.84375,279180.21875,69272.78125,316921.03125,219189.65625,187023.15625,167436.796875,128814.78125,0,0,0,null,25,"bp|C13 isotope #2",null,null,512,4.291165885879168]
[722.5847412579454,8.364851888020834,"C47H78O5",7,"[GL (22:1/22:6)] 1-(13Z-docosenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",0.1,0,"Lipidmaps_HMDB",-0.7570561796517132,{"v":40.22607851359069,"d":"40.2"},null,1244872,"SM(d18:1/14:0)",48.04804896662506,"potential bp|C13 isotope #2","xC13",null,null,0.01,1.41,588315.375,66,{"v":2.4181554673469887,"d":"2.42"},{"v":0.3909210884816904,"d":"0.391"},"H","pos",9,0,453927.3125,519603.25,416163,509754.375,517499,544434.75,553232.0625,408513.625,588315.375,0,0,null,66,"potential bp|C13 isotope #2",null,null,1152,1.005204908232429]
[152.05278245002197,13.74694681803385,"C15H16N2O5",1,"indole-3-acetyl-glutamate",0.1,0,"Metacyc",-1.4509249815090133,{"v":42.29123187974702,"d":"42.3"},null,1,"indole-3-acetyl-glutamate",0,"bp","xC13",{"$nulls":3},1.41,129605.9140625,562,{"v":0,"d":"0.00"},{"v":0.35228979293058804,"d":"0.352"},"Double-charge","pos",5,97559.7265625,102355.078125,129605.9140625,94737.5078125,0,0,0,0,0,91865.28125,0,0,null,562,"bp",null,1,2241,22.05090511303209]
[365.07264159858374,17.09177799931267,"C14H17NO9",1,"DIBOA-glucoside",0.1,0,"KEGG_Metacyc",0.24739161626184952,{"v":43.26926264906461,"d":"43.3"},null,1244872,"DIBOA-glucoside",0,"bp",{"$nulls":3},0.24,1.41,67173.203125,630,{"v":2.1249422080255957,"d":"2.12"},{"v":0.45176710214243443,"d":"0.452"},"Na","pos",9,0,53895.82421875,31956.3984375,33279.39453125,29402.28125,46261.66015625,47352.30859375,67173.203125,65832.484375,58146.11328125,0,0,null,630,"bp",null,1,2321,0.5573641583115491]
[480.3413579563457,9.169695790608717,"C29H46F2O3",1,"[ST dimethyl(3:0/3:0/3:0)] (5Z,7E)-(1S,3R)-24,24-difluoro-26,27-dimethyl-9,10-seco-5,7,10(19)-cholestatrien-1,3,25-triol",0.1,0,"Lipidmaps",-1.1400921953609515,{"v":45.47256403946545,"d":"45.5"},null,48,"[PC (16:1)] 1-(1Z-hexadecenyl)-sn-glycero-3-phosphocholine",1.0031302560469726,"bp|C13 isotope #1","xC13",null,null,0.27,1.41,127218.921875,293,{"v":2.473077355349179,"d":"2.47"},{"v":0.35685757649794514,"d":"0.357"},"H","pos",4,0,86611.859375,0,0,0,0,86978.90625,127218.921875,0,116138.78125,0,0,null,293,"bp|C13 isotope #1",null,null,1854,0.8923586232976389]
[390.2773974497832,13.960002814398868,"C24H38O4",58,"[ST hydrox] 3alpha,12alpha-Dihydroxy-5beta-chol-6-en-24-oic Acid",0.1,0,"KEGG_Lipidmaps",0.19441798337531907,{"v":49.153964965090495,"d":"49.2"},null,48,"[ST hydrox] 3alpha,12alpha-Dihydroxy-5beta-chol-6-en-24-oic Acid",0,"bp",{"$nulls":3},0.06,1.41,401636.09375,310,{"v":2.129684780937223,"d":"2.13"},{"v":0.4602630529186164,"d":"0.460"},"H","pos",6,0,362135.0625,0,326176.59375,363231.25,0,401636.09375,369597.4375,381449.21875,0,0,0,"CONTAMINANTDB_0148",310,"bp",null,1,1886,0.6331381418346564]
[241.0354423933765,16.313227081298816,"C11H9NO4",2,"8-Methoxykynurenate",0.1,"TBR","KEGG",0.6934039109109853,{"v":49.66346874968838,"d":"49.7"},null,12448,"8-Methoxykynurenate",0,"bp","x-H2O",null,null,{"v":0,"d":"0.00"},1.41,133115.75,555,{"v":2.1916398791729224,"d":"2.19"},{"v":0.44447180874311515,"d":"0.444"},"Na","pos",8,0,121245.0703125,125917.2421875,84998.7109375,89333.3125,90260.8671875,133115.75,132609.78125,126055.78125,0,0,0,null,555,"bp",null,1,2233,0.7099904364557249]
[221.02217098446053,22.3583539326985,"C9H10ClNO2",1,"p-chlorophenylalanine",0.1,0,"Metacyc",0.28419355855990824,{"v":49.8610269575831,"d":"49.9"},null,12448,"p-chlorophenylalanine",0,"bp","xK+",null,null,0.38,1.41,51074.82421875,638,{"v":1.7703895973578805,"d":"1.77"},{"v":0.5823441136433343,"d":"0.582"},"Na","pos",8,0,40797.02734375,36075.890625,40873.51953125,51074.82421875,45991.734375,26313.41796875,45913.21484375,0,38636.17578125,0,0,null,638,"bp",null,1,2329,0.24110232891838565]
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[89.04955524180427,15.375533379448784,"C11H14O2",5,"Eugenol methyl ether",0.1,0,"KEGG_Metacyc",-0.5394426726433574,{"v":53.979545960782744,"d":"54.0"},null,244872,"Eugenol methyl ether",0,"bp","xMSnoise",null,null,0.13,1.41,470819.25,283,{"v":0.7903904460348291,"d":"0.79"},{"v":0.5225686265515035,"d":"0.523"},"Double-charge","pos",9,295522.25,470819.25,349744.84375,0,406996.0625,312575.71875,275845.71875,329863.28125,322419.5,341510.125,0,0,null,283,"bp",null,1,1826,0.3834346256376311]
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[430.11192075699705,16.60025939941405,"C19H18N4O8",1,"Bispyribac acid",0.1,0,"KEGG",-2.0839427759529414,{"v":63.85598649011601,"d":"63.9"},null,4872,"sn-glycero-3-Phosphoethanolamine",215.055780677561,"2-mer","x2-mer",null,null,0.22,1.41,1183373.25,65,{"v":1.0849041169474538,"d":"1.08"},{"v":0.871963105075684,"d":"0.872"},"H","pos",7,249772.390625,590578.3125,282049.6875,0,0,0,526984.75,384715.1875,1183373.25,581411.25,0,0,null,65,"2-mer",null,null,1141,0.01866243564112526]
[361.7519751084652,17.985037344473334,"C37H74NO10P",1,"[PG (17:0/14:0)] 1-heptadecanoyl-2-(9Z-tetradecenoyl)-sn-glycero-3-phospho-(1'-rac-glycerol) (Ammmonium salt)",0.1,0,"Lipidmaps",-2.2978757267608767,{"v":69.41902374370044,"d":"69.4"},null,1244872,"[PG (17:0/14:0)] 1-heptadecanoyl-2-(9Z-tetradecenoyl)-sn-glycero-3-phospho-(1'-rac-glycerol) (Ammmonium salt)",0,"bp",{"$nulls":3},0.96,1.41,92554.1171875,601,{"v":2.3609928945941983,"d":"2.36"},{"v":0.5571097829637275,"d":"0.557"},"Double-charge","pos",9,0,46777.21484375,66966.5859375,42988.39453125,57001.4140625,12119.216796875,17886.5546875,92554.1171875,21992.380859375,45789.109375,0,0,null,601,"bp",null,1,2287,0.26103643028176193]
[262.0747545321617,27.395388680917165,"C16H10N2O2",1,"indigo",0.1,0,"Metacyc",1.160095750392839,{"v":71.98616299191588,"d":"72.0"},null,12448,"indigo",0,"bp",{"$nulls":3},0.51,1.41,114453.5390625,578,{"v":0.8556804088912424,"d":"0.86"},{"v":0.7191379642644804,"d":"0.719"},"H","pos",9,85605.03125,93975.1171875,114453.5390625,76211.0546875,100782.7265625,63413.703125,104268.59375,49394.62109375,81881.03125,0,0,0,null,578,"bp",null,1,2259,0.10899730663069755]
[138.0905988342828,36.373937479654835,"C6H10N4",1,"Pentylenetetrazole",0.1,0,"KEGG",0.26344772405693656,{"v":77.44537347600205,"d":"77.4"},null,2448,"Pentylenetetrazole",0,"bp",{"$nulls":3},0.16,1.41,45012.34765625,642,{"v":0.8768261753922805,"d":"0.88"},{"v":0.4143377790731819,"d":"0.414"},"H","pos",8,27317.453125,31048.076171875,0,45012.34765625,20347.78125,41023.046875,28417.5,22758.923828125,27540.24609375,0,0,0,null,642,"bp",null,1,2333,0.5625443623961407]
[410.1373065729951,26.896762230282665,"C23H22O7",7,"Sumatrol",0.1,0,"KEGG_Metacyc",1.0448139767306204,{"v":79.55144209213542,"d":"79.6"},-0.8365014898320133,148,"Sumatrol",0,"bp",{"$nulls":3},0.09,1.41,206515.15625,461,{"v":0.5077551370750388,"d":"0.51"},{"v":0.4667741100947104,"d":"0.467"},"H","pos",7,206515.15625,79466.1484375,74816.921875,47689.1328125,0,0,77089.8984375,68118.578125,64925.87890625,0,0,0,null,461,"bp",null,1,2123,0.6108084260514656]
[831.5774723178096,43.172685637297334,"C48H82NO8P",22,"[PC (18:1/22:6)] 1-(11Z-octadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine",0.1,0,"KEGG_Lipidmaps_HMDB",0.001078045587937393,{"v":82.62790491421116,"d":"82.6"},2.9699115787252977,1244872,"[PC (18:1/22:6)] 1-(11Z-octadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine",0,"bp",{"$nulls":3},0.12,1.41,194283.640625,479,{"v":2.389889895676236,"d":"2.39"},{"v":0.390724441179432,"d":"0.391"},"H","pos",9,0,132448.25,194283.640625,160802.84375,154547.28125,174835.046875,145290.28125,171246.453125,109202.1875,74188.8359375,0,0,null,479,"bp",null,1,2143,0.9301735580200274]
[829.5615213864733,43.193814652054336,"C48H80NO8P",23,"[PC (18:2/22:6)] 1-(9Z,12Z-octadecadienoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine",0.1,0,"KEGG_Lipidmaps_HMDB",-0.3819869249354218,{"v":82.636402780315,"d":"82.6"},null,1244872,"PE(18:1(11Z)/P-18:1(11Z))",102.00987381359096,"potential bp",{"$nulls":3},0.19,1.41,187641.15625,252,{"v":2.7459617845482454,"d":"2.75"},{"v":0.3079094105536658,"d":"0.308"},"H","pos",9,0,92273.703125,148821.9375,187641.15625,114635.0703125,117661.359375,109505.859375,143874.203125,112685.3046875,52857.80078125,0,0,null,252,"potential bp",null,null,1764,1.3385044379061717]
[769.5986615457675,43.23616626880783,"C44H84NO7P",13,"PC(18:1(11Z)/P-18:1(11Z))",0.1,0,"KEGG_HMDB",0.0020071470691330195,{"v":82.65341114341403,"d":"82.7"},null,1244872,"PE(18:1(11Z)/P-18:1(11Z))",42.046793106580026,"propylation","C3H6",null,null,0.18,1.41,199691.609375,252,{"v":2.276890627986457,"d":"2.28"},{"v":0.41265906652038914,"d":"0.413"},"H","pos",9,0,155895.828125,163399.265625,134769.0625,142395.296875,148018,155266.140625,199691.609375,185432.203125,146653.640625,0,0,null,252,"propylation",null,null,1760,0.7539949468972662]
[145.15793743417885,18.71103352864583,"C7H19N3",1,"Spermidine",0,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",0.06489885411487772,{"v":-238.86606107514862,"d":"-238.9"},null,null,"Spermidine",0,"bp",{"$nulls":3},0.45,1.41,1590616.875,117,{"v":5.419967441025546,"d":"5.42"},{"v":0.18993426157583465,"d":"0.190"},"H","pos",8,0,444270.75,0,259031.546875,972401.3125,1062278.125,1590616.875,817316.125,340251.875,469878.59375,2996194.25,2511687.25,null,117,"bp",null,1,1366,2.424008178126146]
[145.15792696596037,20.5331502278645,"C7H19N3",1,"Spermidine",0,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",-0.007217072857463827,{"v":-208.79500515672623,"d":"-208.8"},null,null,"Spermidine",0,"bp",{"$nulls":3},0.23,1.41,3986193.75,99,{"v":3.665845748792722,"d":"3.67"},{"v":0.17731400300307762,"d":"0.177"},"H","pos",8,0,1872497.5,0,1065814.625,3061376.75,3097547.75,3986193.75,2878093.25,1954755.125,1692870.625,4357483.5,3770865.25,null,99,"bp",null,1,1271,2.6317341765344997]
[145.15793016382287,20.992799886067665,"C7H19N3",1,"Spermidine",0,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",0.014813114962372878,{"v":-202.03375752203917,"d":"-202.0"},null,null,"Spermidine",0,"bp",null,{"v":1,"d":"1.0"},"xC13",0.16,1.41,4333151.5,96,{"v":3.6049849056315324,"d":"3.60"},{"v":0.19797968167434601,"d":"0.198"},"H","pos",8,0,2158586.5,0,1424282.875,3084358.75,3336079,4333151.5,3448520.25,2207292.25,2064808.875,4346997.5,4538986.5,null,96,"bp",null,1,1260,2.905061733336137]
[145.1579260706964,22.085783284505165,"C7H19N3",1,"Spermidine",0,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",-0.013384577963016592,{"v":-187.08668145564997,"d":"-187.1"},null,null,"Spermidine",0,"bp",{"$nulls":3},0.18,1.41,5032035,90,{"v":2.9927339379153337,"d":"2.99"},{"v":0.2679700302812213,"d":"0.268"},"H","pos",8,0,2974341.5,0,2207092,3763677.5,3926023.5,5032035,3869377.75,3080234.5,3447894.5,4552698.5,4444976,null,90,"bp",null,1,1250,1.7223241219224694]
[145.1579247158219,29.155417073567666,"C7H19N3",1,"Spermidine",0,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",-0.02271835621719824,{"v":-117.47362469548028,"d":"-117.5"},null,null,"Spermidine",0,"bp",{"$nulls":3},0.07,1.41,2377798.5,125,{"v":2.3254456917823947,"d":"2.33"},{"v":0.40903744736004594,"d":"0.409"},"H","pos",8,0,1734950.375,0,2216485.5,1835187,2377798.5,2122913.75,1911619.125,1529666.875,2022729,2069609.875,1936435.75,null,125,"bp",null,1,1389,0.8655649903090247]
[145.15792193093284,30.410066935221334,"C7H19N3",1,"Spermidine",0,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",-0.041903555267623044,{"v":-108.50115996139306,"d":"-108.5"},null,null,"Spermidine",0,"bp",{"$nulls":3},0.06,1.41,1984481.25,134,{"v":1.7197597698883347,"d":"1.72"},{"v":0.6025730992189602,"d":"0.603"},"H","pos",8,0,1973129,0,1984481.25,1249263.5,1589925.75,1619001.125,1774306.75,1896839.5,1558837,1893623.75,2016698.75,null,134,"bp",null,1,1440,0.2574321895988653]
[145.15792657764794,32.96021667480467,"C7H19N3",1,"Spermidine",0,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",-0.009892170901008204,{"v":-92.36931277044854,"d":"-92.4"},null,null,"Spermidine",0,"bp",{"$nulls":3},0.03,1.41,2141007,129,{"v":1.8151468713819743,"d":"1.82"},{"v":0.5644900138912824,"d":"0.564"},"H","pos",8,0,1985717,0,2039012.25,1395306.25,2141007,1759144.875,1845223.125,1869269.125,1879981.875,2137958.25,1950670.375,null,129,"bp",null,1,1420,0.33160908109810405]
[145.15792630093063,33.866075550426004,"C7H19N3",1,"Spermidine",0,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",-0.011798486203823122,{"v":-87.22376677676475,"d":"-87.2"},null,null,"Spermidine",0,"bp",null,0.3,"xC13",0.16,1.41,3341155,110,{"v":1.8426031929043782,"d":"1.84"},{"v":0.5223718629717455,"d":"0.522"},"H","pos",9,137010.140625,3046653.75,0,3290607.5,2290721.25,3341155,2611112.5,3255116.75,2879854.75,3231874.25,3212253.25,2487957.75,null,110,"bp",null,1,1306,0.40515400173438626]
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[158.02049289437667,9.747206726074216,"C5H4N4O",3,"Hypoxanthine",0.2,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",-0.08185021947017165,{"v":0.5903686901363945,"d":"0.6"},null,1244872,"Hypoxanthine",0,"bp",{"$nulls":3},0.04,0.28,253755.15625,400,{"v":0.7448610342552623,"d":"0.74"},{"v":0.42208627452838743,"d":"0.422"},"Na","pos",10,253755.15625,168973.234375,155179.890625,164246.734375,188796.9375,146841.9375,162270.140625,152603.765625,143628.859375,175228.703125,0,0,null,400,"bp",null,1,2029,0.7987865588768605,0.16856126487255096]
[115.06328446261467,15.899580637613917,"C5H9NO2",4,"D-Proline",0.2,"TBR","KEGG_Metacyc_HMDB",-0.06967034833793853,{"v":9.365288795241586,"d":"9.4"},null,1244872,"D-Proline",0,"bp",null,null,"xNH3",0.05,0.09,677112.0625,236,{"v":1.0150420601568986,"d":"1.02"},{"v":0.7450521171570414,"d":"0.745"},"H","pos",10,652658.5,636796.6875,638868.5,642114.625,526524.5625,575836.8125,631739.1875,677112.0625,537371.625,606186.625,165278.28125,138612.03125,null,236,"bp",null,1,1729,0.0814197450524969,1.1990983486175537]
[145.0739662714662,17.892694430881,"C6H11NO3",9,"[FA oxo,amino(6:0)] 3-oxo-5S-amino-hexanoic acid",0.2,"TBR","KEGG_Metacyc_Lipidmaps_HMDB",0.3339139649066714,{"v":22.468422713419404,"d":"22.5"},null,1244872,"[FA oxo,amino(6:0)] 3-oxo-5S-amino-hexanoic acid",0,"bp",{"$nulls":3},0.07,0.18,143982.84375,541,{"v":1.2017593644466538,"d":"1.20"},{"v":0.3400851141523557,"d":"0.340"},"H","pos",10,87732.875,113874.90625,115729.5234375,120624.6640625,104816.875,106516.25,126773.8125,115510.2265625,143982.84375,110767.5078125,23216.880859375,11348.3984375,null,541,"bp",null,1,2213,1.020986487635426,94.9843521118164]
[131.09461987519435,16.742969343397334,"C6H13NO2",11,"6-Aminohexanoate",0.2,"TBR","KEGG_Metacyc_Lipidmaps_HMDB",-0.0546959567936532,{"v":21.180884150627765,"d":"21.2"},null,1244872,"6-Aminohexanoate",0,"bp",{"$nulls":3},0.19,0.19,1090247.625,186,{"v":1.174237107778873,"d":"1.17"},{"v":0.4589186134267591,"d":"0.459"},"H","pos",10,752936.5625,879891.5625,814039.6875,845096.8125,707391.1875,829186.9375,1087977.25,829350.125,1090247.625,828736.625,134128.40625,101450.7421875,null,186,"bp",null,1,1618,0.48755662563363805,0.6246047019958496]
[131.0946243157882,16.10208757188585,"C6H13NO2",11,"6-Aminohexanoate",0.2,"TBR","KEGG_Metacyc_Lipidmaps_HMDB",-0.02082283740240687,{"v":18.043791871815962,"d":"18.0"},null,1244872,"6-Aminohexanoate",0,"bp",{"$nulls":3},0.19,0.24,1473004.75,161,{"v":0.7748116366374027,"d":"0.77"},{"v":0.2474495188889242,"d":"0.247"},"H","pos",10,1187637.875,1286934.375,1044568.375,1473004.75,853926.875,909145.5,1087977.25,829350.125,1366351.5,1104045.25,139218.40625,109365.2265625,null,161,"bp",null,1,1556,2.023002044525426,0.8438869118690491]
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[279.08503907872364,19.139516601562498,"C8H21NO6P",1,"sn-glycero-3-Phosphocholine",0.2,"Trypanocyc_TBR","KEGG_Metacyc_HMDB",0.19618240768809353,{"v":4.019111965013584,"d":"4.0"},null,1244872,"sn-glycero-3-Phosphocholine",0,"bp",{"$nulls":3},0.17,0.49,494010.9375,277,{"v":0.5959418715255616,"d":"0.60"},{"v":0.39638451664932844,"d":"0.396"},"Na","pos",10,494010.9375,266937.125,362198.78125,174445.046875,174151.234375,120789.6328125,253879.609375,199601.203125,163820.15625,194752.015625,0,0,null,277,"bp",null,1,1818,0.8671659407859196,1.2016113996505737]
[167.05831294048687,12.917953389485666,"C8H9NO3",9,"Isopyridoxal",0.2,"TBR","KEGG_Metacyc_HMDB",-0.01193947037766005,{"v":4.953857266270607,"d":"5.0"},null,1244872,"[FA amino(9:0)] 9-amino-nonanoic acid",-6.083333048686995,"fragment?",{"$nulls":3},0.19,0.38,381131.90625,81,{"v":1.3284740599070621,"d":"1.33"},{"v":0.42389802534099297,"d":"0.424"},"H","pos",10,182582.765625,314137.15625,271962.1875,343681.96875,218205.78125,381131.90625,286107.21875,373772.3125,302030.84375,325968.28125,0,0,null,81,"fragment?",null,null,1204,0.5325974235103413,5.0309529304504395]
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[458.2572353004968,9.766275126139316,"C21H38N4O5S",2,"Ile-Met-Val-Pro","ppm",0,"Peptides",1.2375761546800346,{"v":-2.3931833871352044,"d":"-2.4"},null,1244872,"Ile-Met-Val-Pro",0,"bp",null,null,"x2+",0.34,0.76,180951.125,496,{"v":1.3496800362452828,"d":"1.35"},{"v":0.5635447522004079,"d":"0.564"},"H","pos",10,122627.015625,53585.5703125,175687.515625,136030.53125,180951.125,149069.40625,147158.34375,90672.265625,145333.328125,43908.87890625,0,0,null,496,"bp",null,1,2162,0.2385692358457084,null,1.6501980169276973]
[787.5373444395675,7.082165018717434,"C42H78NO10P",8,"[PS (18:1/18:1)] 1,2-di-(9E-octadecenoyl)-sn-glycero-3-phosphoserine","ppm",0,"Lipidmaps",1.2852911865702823,{"v":15.2801440782216,"d":"15.3"},null,1244872,"[PS (18:1/18:1)] 1,2-di-(9E-octadecenoyl)-sn-glycero-3-phosphoserine",0,"bp",null,-2.4,"xC13",0.46,0.46,425371.34375,302,{"v":1.422367238940317,"d":"1.42"},{"v":0.5244761227854929,"d":"0.524"},"H","pos",10,214960.3125,194271.71875,335321.8125,324061.75,345169.59375,248616.390625,197399.484375,384678.75,279893.96875,425371.34375,0,0,null,302,"bp",null,1,1874,0.420767787644265,null,1.2867044940396604]
[353.1378103799858,11.656458333333335,"C14H25N3O4S",2,"Leu-Cys-Pro","ppm",0,"Peptides",-2.9851669393701425,{"v":-10.991282426632008,"d":"-11.0"},null,1244872,"Leu-Cys-Pro",0,"bp",{"$nulls":3},0.06,0.21,170683.03125,511,{"v":0.9347060101150537,"d":"0.93"},{"v":0.4530597926806029,"d":"0.453"},"Na","pos",10,152758.15625,170683.03125,145814.328125,144331.328125,138601.671875,103211.09375,144364.78125,157957.640625,139631.734375,155304.90625,0,0,null,511,"bp",null,1,2179,0.44065537584912085,null,-2.5804614180872028]
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[765.5290863204617,5.312624969482417,"C43H76NO8P",28,"PE(20:2(11Z,14Z)/18:3(6Z,9Z,12Z))","ppm",0,"KEGG_Metacyc_HMDB",-2.532113453364019,{"v":-12.938519742426896,"d":"-12.9"},null,1244872,"[PE (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine",26.01366823179501,"767.55-H2","C2H2",-23.3,"xC13",0.52,0.52,865656.4375,157,{"v":1.261583721896819,"d":"1.26"},{"v":0.6753098833981646,"d":"0.675"},"H","pos",10,398468.59375,606401.25,385344.375,348599.71875,328987.8125,426075.75,402071,865656.4375,338738.34375,403818.125,0,0,null,157,"767.55-H2",null,1,1538,0.1338268406073282,null,-2.4375831854631826]
[570.1818722728033,18.28384969075517,"C24H26N8O9",1,"pteroyl-&alpha;-glutamylglutamate","ppm",0,"Metacyc",-1.6053732595535,{"v":0,"d":"0.0"},null,1244872,"sn-glycero-3-Phosphocholine",313.07864363894095,"potential bp",{"$nulls":3},0.04,0.75,157259.5,16,{"v":0.7200195536460752,"d":"0.72"},{"v":0.3801213087939595,"d":"0.380"},"H","pos",10,157259.5,106613.921875,154409.875,47229.47265625,89824.25,32589.0859375,92107.046875,97886.9765625,87130.6328125,111731.8671875,0,0,null,16,"potential bp",null,null,311,1.0503007553715151,null,-1.1514583469052686]
[255.12379815147284,12.782416788736965,"C27H34N4O6",1,"Phe-Phe-Thr-Pro","ppm",0,"Peptides",-1.2945538813185253,{"v":21.767532969106828,"d":"21.8"},0.3084948512908421,1244872,"Phe-Phe-Thr-Pro",0,"bp",{"$nulls":3},{"v":0.2,"d":"0.20"},0.68,318871.75,360,{"v":1.7199170316889318,"d":"1.72"},{"v":0.34858624015096146,"d":"0.349"},"Double-charge","pos",10,74261.546875,210470.65625,291807.65625,265948.0625,214903.796875,221652.5,209963.296875,279752.46875,318871.75,129331.6796875,0,0,null,360,"bp",null,1,1967,0.8969272442190153,null,-0.8762802343329217]
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[912.5722339436405,4.60382166544595,"C49H85O13P",10,"PI(18:0/22:5(4Z,7Z,10Z,13Z,16Z))",5,0,"KEGG_HMDB",0.538475090499274,{"v":-19.46596544519371,"d":"-19.5"},null,1244872,"Met-Trp-Asp",462.41540470260395,"914.59-H2",null,-1.3,"xC13",0.05,0.29,471467.03125,56,{"v":1.2849217364096273,"d":"1.28"},{"v":0.3764910913551636,"d":"0.376"},"H","pos",10,207535.234375,309115.25,249239.484375,323821.4375,260925.234375,261912.0625,320879.84375,342975.59375,309319.75,471467.03125,0,0,null,56,"914.59-H2",null,1,1071,1.0025842591763336,null,-0.013510524035459494]
[729.5675278446517,7.168208414713534,"C41H80NO7P",14,"[PE (18:1/18:1)] 1-(1Z-octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine",5,0,"Lipidmaps_HMDB",-0.05713718458650796,{"v":16.297076579353604,"d":"16.3"},null,1244872,"PE(18:1(11Z)/P-18:1(11Z))",2.0155755403059175,"double bond","H2",-1.6,"xC13",{"v":0.1,"d":"0.10"},0.3,9123306,33,{"v":0.7013958998545805,"d":"0.70"},{"v":0.39021492563093096,"d":"0.390"},"H","pos",10,9123306,5887405.5,4606450,5501838.5,4862925.5,4901445,4904203,5624248.5,6633528,5835317.5,0,0,null,33,"double bond",null,1,657,0.9140826511873104,100,0.16870220623647225]
[713.4995866271511,5.364933369954416,"C39H72NO8P",12,"[PE (16:0/18:3)] 1-hexadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine",5,0,"KEGG_Metacyc_Lipidmaps_HMDB",-0.4984786927898014,{"v":-11.837362857145415,"d":"-11.8"},null,1244872,"[PE (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine",-26.015955241568008,"715.52-H2","-C2H2",null,null,0.01,0.32,195229.109375,157,{"v":1.1271780590497782,"d":"1.13"},{"v":0.6742823356007654,"d":"0.674"},"H","pos",10,195229.109375,123122.53125,116364.0859375,115240.4375,78870.5234375,125497.2578125,180241.703125,178597.28125,163994.28125,162702.109375,0,0,null,157,"715.52-H2",null,null,1551,0.157555289922226,null,-0.2235720597618086]
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[143.09465454051985,12.013263244628899,"C7H13NO2",2,"Stachydrine",5,0,"KEGG_Metacyc_HMDB",0.007414444561412048,{"v":-9.366017336576304,"d":"-9.4"},null,1244872,"Thiomorpholine 3-carboxylate",-3.9407609766769838,"fragment?",{"$nulls":3},0.29,0.33,265013.90625,14,{"v":0.9539067030032657,"d":"0.95"},{"v":0.886536082367712,"d":"0.887"},"H","pos",10,249128.5,163644.03125,250437.5,196671.84375,233954.671875,265013.90625,156373.609375,237372.875,145536.1875,232694.0625,0,0,null,14,"fragment?",null,null,274,0.013050838267557062,null,0.08945648769490112]
[269.10551764381836,10.249769897460933,"C16H15NO3",1,"alpha-(p-Methoxyphenyl)-6-methyl-2-pyridineacrylic acid",5,0,"KEGG",0.3733039932059671,{"v":7.274125496865407,"d":"7.3"},null,1244872,"allylcysteine",108.05432602834301,"potential bp",null,3.7,"xC13",0.06,0.34,546119.6875,137,{"v":1.1004376081977678,"d":"1.10"},{"v":0.2616724451202863,"d":"0.262"},"H","pos",10,484124.125,442582.40625,465053.09375,285489.5,375347.09375,298126.84375,531592.375,488190.34375,546119.6875,472323.625,0,0,null,137,"potential bp",null,1,1447,1.200068565494071,null,0.7954171564143565]
[715.5521456190764,7.30590998331705,"C40H78NO7P",11,"PC(14:0/P-18:1(11Z))",5,0,"KEGG_HMDB",0.23851799573236576,{"v":-2.6566165902146652,"d":"-2.7"},null,1244872,"[PC (14:0/18:1)] 1-tetradecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine",-15.996154592113044,"oxidation/reduction",null,-4.1,"xC13",0.04,0.34,735370,173,{"v":1.5985256182978538,"d":"1.60"},{"v":0.2338580265039716,"d":"0.234"},"H","pos",10,314574.53125,514637.46875,565944.9375,426247.78125,444018.25,508754.53125,643407.375,682109.25,620280.75,735370,0,0,null,173,"oxidation/reduction",null,1,1581,2.966045290746611,null,0.5075042246950051]
[702.5677245051967,10.049715067545568,"C39H79N2O6P",1,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine",5,0,"Lipidmaps",0.3791192559999296,{"v":25.371018485684118,"d":"25.4"},null,1244872,"Folate",261.42777319148803,"potential bp",{"$nulls":3},0.12,0.36,666891,115,{"v":0.9309074787709307,"d":"0.93"},{"v":0.8319066247597386,"d":"0.832"},"H","pos",10,666891,397900.4375,580916.75,391935.5,455812.40625,428303.40625,452965.875,538256.4375,375967.84375,487200.125,0,0,null,115,"potential bp",null,null,1359,0.033984608675127384,null,0.6838221115647928]
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[131.160593391952,12.64479838053385,{"$nulls":9},1244872,"L-Leucine",0.06601286706899145,"potential bp","xMSnoise",null,null,0.11,0.89,1805292.625,0,{"v":0.8704363293627168,"d":"0.87"},{"v":0.2733974167597724,"d":"0.273"},null,null,10,1805292.625,1634800.75,1106318.75,1411915,313317.4375,1391074,1380730.125,1613652.125,1458296.25,1629669,0,0,null,0,"potential bp",null,null,5,1.1921392165796736]
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[146.064838189793,16.528369852701818,{"$nulls":9},1244872,"L-Glutamine",-0.004245486144014876,"centroid artefact","xMSnoise",null,null,0.09,0.9,827624.375,2,{"v":1.4424517374574044,"d":"1.44"},{"v":0.6126672204553769,"d":"0.613"},null,null,10,183708.421875,827624.375,728918.75,815110.875,818465.4375,790678.5625,776525.25,682273.5,699031.4375,797067.0625,0,0,null,2,"centroid artefact",null,null,44,0.23638785022867093]
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[293.141566883807,16.540221659342432,"C19H19NO2",1,"Melosatin B",0.30000001192092896,0,0,-0.04474354328851583,{"v":61.43125304756631,"d":"61.4"},null,1244872,"L-Glutamine",147.07248320787,"2-mer|C13 isotope #1","xC13",null,null,0.02,0.38,733180.1875,2,{"v":1.247717794336128,"d":"1.25"},{"v":0.5290737802864534,"d":"0.529"},"H","pos",10,399372.34375,697418.1875,691539,733180.1875,653083.375,684463.8125,693834.625,674650.4375,679951.0625,678631.6875,0,0,null,2,"2-mer|C13 isotope #1",null,null,46,0.41378054699157196]
[1022.48462807646,16.515414767795132,{"$nulls":6},-5.06794638865073,null,null,1244872,"L-Glutamine",876.415544400523,"7-mer","x2-mer","C63","xC13",0.15,1.41,651551.75,2,{"v":1.7122772210825188,"d":"1.71"},{"v":0.6048302615116699,"d":"0.605"},null,null,9,0,600150.0625,651551.75,518565.09375,504724.4375,533283.75,570074.8125,457548.46875,399435.4375,585673.5,0,0,null,2,"7-mer",null,3,47,0.245054497207621]
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[181.180766205795,13.926449991861967,{"$nulls":9},1244872,"L-Valine",64.10184311476901,"potential bp","xMSnoise",null,null,0.07,0.71,861699.875,4,{"v":0.6876874691008195,"d":"0.69"},{"v":0.12978909514374967,"d":"0.130"},null,null,10,861699.875,729791.5625,583747.5,681024.125,203550.265625,619733.25,572967.4375,521481.28125,656026.3125,781313.6875,0,0,null,4,"potential bp",null,null,110,6.160691680532536]
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[117.023160934709,13.983338317871082,{"$nulls":9},1244872,"L-Valine",-0.055762156317001654,"centroid artefact","xMSnoise",null,null,{"v":0.1,"d":"0.10"},0.55,769382,4,{"v":0.7429854053767644,"d":"0.74"},{"v":0.08628847865074266,"d":"0.086"},null,null,10,769382,682655.3125,646489.75,645567.625,263916.28125,602028.375,578133.875,500708.65625,714677.75,648060.0625,0,0,null,4,"centroid artefact",null,null,112,5.1521330605669915]
[72.0768474343915,13.971491699218749,{"$nulls":9},1244872,"L-Valine",-45.0020756566345,"fragment?","x-FA",null,null,0.08,0.08,735537.25,4,{"v":1.0014476401527908,"d":"1.00"},{"v":0.9830385436082553,"d":"0.983"},null,null,10,692476.75,700998,660791.25,696493.4375,611850.4375,646311.125,659954.75,735537.25,699227.375,707727.5625,0,0,null,4,"fragment?",null,null,113,0.0003516912925049361]
[119.083085908428,13.9809683227539,{"$nulls":9},1244872,"L-Valine",2.0041628174020047,"bp|O18 isotope #1","xO18",null,null,0.06,0.09,731272.1875,4,{"v":1.0567591270281076,"d":"1.06"},{"v":0.4637634160002396,"d":"0.464"},null,null,10,693776.125,634259.1875,588767.5,668262.6875,595979.25,570249.8125,672141.25,731272.1875,692814.75,659109.6875,0,0,null,4,"bp|O18 isotope #1",null,null,114,0.40361391949625636]
[118.075929875557,13.97149658203125,{"$nulls":9},1244872,"L-Valine",0.9970067845309956,"bp|N15 isotope #1","xMSnoise",null,null,0.03,0.14,586610.375,4,{"v":1.1886325874851278,"d":"1.19"},{"v":0.27849745888984945,"d":"0.278"},null,null,10,528769.1875,437898.6875,436045.125,437499.40625,428475.46875,458571.78125,586610.375,562402.5625,551046.625,454477.125,0,0,null,4,"bp|N15 isotope #1",null,null,115,1.8799033084137071]
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[117.082438455142,13.966745096842434,{"$nulls":9},1244872,"L-Valine",0.0035153641159979543,"centroid artefact","xMSnoise",null,null,0.03,0.33,544417.125,4,{"v":1.1492292960981279,"d":"1.15"},{"v":0.6347373807527985,"d":"0.635"},null,null,10,513520.4375,320716.9375,441150.46875,308097.34375,351465.46875,381512.8125,488832.53125,469897.5,544417.125,529542,0,0,null,4,"centroid artefact",null,null,117,0.2064709449357514]
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[183.078072219058,13.935933430989584,{"$nulls":9},1244872,"L-Valine",65.99914912803199,"potential bp|O18 isotope #1","xO18",null,null,0.01,0.06,534719.4375,4,{"v":1.0149351514484837,"d":"1.01"},{"v":0.7753648564495182,"d":"0.775"},null,null,10,534719.4375,493103.25,446959.3125,416895.40625,435193.75,419926.71875,525184.5,517988.875,518291.65625,508557.90625,0,0,null,4,"potential bp|O18 isotope #1",null,null,119,0.06605530912383405]
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[117.213426759453,13.952503255208335,{"$nulls":9},1244872,"L-Valine",0.13450366842700134,"potential bp","xMSnoise",null,null,0.07,0.37,350552.28125,4,{"v":0.566127460409053,"d":"0.57"},{"v":0.2820680498375784,"d":"0.282"},null,null,10,324345.15625,211801.71875,117503.90625,201743.6875,197669.203125,233610.671875,144044.015625,159483.453125,350552.28125,346636.375,0,0,null,4,"potential bp",null,null,121,2.0966407444394757]
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[182.071033436655,13.933549906412749,"C6H15O4P",2,"Diisopropyl phosphate",0.30000001192092896,0,0,1.2821202247078896,{"v":29.190895784438258,"d":"29.2"},null,1244872,"L-Valine",64.992110345629,"potential bp|N15 isotope #1","xMSnoise",null,null,0.11,0.11,342629.46875,4,{"v":0.9448557662787885,"d":"0.94"},{"v":0.6207035526908737,"d":"0.621"},"H","pos",10,307805.71875,342629.46875,234507.84375,248230.078125,262715.78125,306929.03125,282404.375,332163.0625,277586.8125,263344.46875,0,0,null,4,"potential bp|N15 isotope #1",null,null,123,0.17438707425903824]
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[118.041690567781,13.919329833984367,"C8H6O",1,"Benzofuran",0.30000001192092896,0,0,-1.5200726572648255,{"v":45.39004787311868,"d":"45.4"},null,1244872,"L-Valine",0.9627674767550047,"potential bp","xMSnoise",null,null,0.12,0.2,198524.140625,4,{"v":0.9447226464671608,"d":"0.94"},{"v":0.6506516915857026,"d":"0.651"},"H","pos",10,155428.765625,176380.09375,150542.1875,143660.171875,175342.234375,132697.625,143070.34375,170397,198524.140625,190365.25,0,0,null,4,"potential bp",null,null,128,0.14186133831592404]
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[166.082238183203,11.566199951171866,{"$nulls":9},1244872,"L-Phenylalanine",1.0032611555340054,"bp|C13 isotope #1","xC13",null,"x-FA",0.01,0.14,10882426,5,{"v":1.0729500355479396,"d":"1.07"},{"v":0.5916705893729738,"d":"0.592"},null,null,10,{"v":10447045,"d":"1.04E+07"},8586407,9524290,{"v":10538939,"d":"1.05E+07"},9751916,{"v":10882426,"d":"1.09E+07"},{"v":10270268,"d":"1.03E+07"},{"v":10151675,"d":"1.02E+07"},{"v":10223163,"d":"1.02E+07"},8583578,0,0,null,5,"bp|C13 isotope #1",null,null,131,0.2773138872606125]
[120.076815557104,11.561450093587235,{"$nulls":9},1244872,"L-Phenylalanine",-45.002161470565,"formic acid|C13 isotope #1","x-FA",null,null,0.02,0.14,1317933.625,5,{"v":1.0813084826747457,"d":"1.08"},{"v":0.417866561056502,"d":"0.418"},null,null,10,1246870.125,1095797.5,1210224.375,1226944.25,1205331.25,1294141.5,1246587.375,1286559,1317933.625,1073358.5,0,0,null,5,"formic acid|C13 isotope #1",null,null,132,0.7428575043302557]
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[785.593783263056,11.53531158447265,"C44H84NO8P",54,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",5,0,"Lipids: Glycerophospholipids",0.41148898563269093,{"v":34.98225041362963,"d":"35.0"},0.41148898563269093,1244872,"L-Phenylalanine",620.514806235387,"potential bp","C35H73O6P",null,null,{"v":0,"d":"0.00"},0.49,885356.625,5,{"v":1.5594866612456189,"d":"1.56"},{"v":0.35579753458285546,"d":"0.356"},"H","pos",10,324159.75,673110.5625,762676.75,885356.625,839401.5,783614.75,776925.5625,778304.1875,637607.875,533009.125,0,0,null,5,"potential bp",null,null,134,1.2783213825558366]
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[165.073849159777,11.5733233642578,{"$nulls":9},1244872,"L-Phenylalanine",-0.005127867891985716,"centroid artefact","xMSnoise",null,null,0.11,0.24,581585.4375,5,{"v":0.9395734364354671,"d":"0.94"},{"v":0.5672138356338164,"d":"0.567"},null,null,10,356817.53125,385924.9375,369806.46875,520209.3125,529088.625,581585.4375,376595.5,321265.59375,368192.09375,416242.90625,0,0,null,5,"centroid artefact",null,null,136,0.2576776085214286]
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[89.0847754404462,15.38907775878905,{"$nulls":9},14872,"L-Alanine",0.037139741193499276,"centroid artefact","xMSnoise",null,null,0.01,1.41,802757.1875,6,{"v":0.9074330925433707,"d":"0.91"},{"v":0.4286996860071739,"d":"0.429"},null,null,9,802757.1875,692243.875,709808.5,600190.125,0,570639.8125,675887.75,680725.6875,350743.53125,654032.125,0,0,null,6,"centroid artefact",null,null,153,0.7825351025894124]
[83.0370924769155,15.404973602294916,{"$nulls":9},1244872,"L-Alanine",-6.010543222337191,"fragment?","x-H2O",null,null,0.17,0.22,727678.1875,6,{"v":1.2031551217334813,"d":"1.20"},{"v":0.3695714132229848,"d":"0.370"},null,null,10,433066.96875,493868.34375,550992.1875,684049.6875,530993.4375,727678.1875,491294.40625,623952.5625,497263.25,498661.34375,186590.703125,116028.03125,null,6,"fragment?",null,null,154,0.8326201103847438]
[91.0518417454869,15.382333374023434,{"$nulls":9},1244872,"L-Alanine",2.004206046234202,"bp|O18 isotope #1","xO18",null,null,0.03,0.17,420287.96875,6,{"v":1.0647714476185721,"d":"1.06"},{"v":0.30834549088575425,"d":"0.308"},null,null,10,344350.375,371730,420287.96875,377831.9375,361810.8125,324601.71875,373254.15625,389207.78125,295645.375,376994.375,0,0,null,6,"bp|O18 isotope #1",null,null,155,1.07116645826705]
[89.0104958207014,15.381166698314518,{"$nulls":9},14872,"L-Alanine",-0.03713987855130085,"centroid artefact","xMSnoise",null,null,0.01,1.41,414478.5,6,{"v":0.9937765300857725,"d":"0.99"},{"v":0.841229568335601,"d":"0.841"},null,null,9,414478.5,395082.9375,412439.46875,354447.9375,0,327991.96875,405972.15625,398551,203384.46875,354655.53125,0,0,null,6,"centroid artefact",null,null,156,0.029430268594461576]
[90.0446080614049,15.384713236490883,{"$nulls":9},1244872,"L-Alanine",0.9969723621522064,"bp|N15 isotope #1","xMSnoise",null,null,0.07,0.15,350168.84375,6,{"v":1.0004911063486108,"d":"1.00"},{"v":0.9937805764812627,"d":"0.994"},null,null,10,294320.03125,295356.21875,350168.84375,281481.4375,263523.1875,221164.265625,280164.0625,309801.78125,244865.21875,274859.90625,0,0,null,6,"bp|N15 isotope #1",null,null,157,4.76791279391784e-05]
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[149.057421429224,15.410781758626301,{"$nulls":9},1244872,"L-Alanine",60.00978572997131,"+/-CO2CH2|O18 isotope #1","xO18",null,null,0.02,0.19,256540.921875,6,{"v":1.2075607366586596,"d":"1.21"},{"v":0.36784099333682746,"d":"0.368"},null,null,10,188487.984375,143246.390625,226898.625,256540.921875,228489.796875,232773.4375,197893.09375,202696.3125,129501.8203125,129171.6796875,0,0,null,6,"+/-CO2CH2|O18 isotope #1",null,null,159,1.145243205817462]
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[103.045529497177,13.09392150878905,{"$nulls":9},1244872,"L-Methionine",-46.00551392255599,"formic acid","x-FA","C4","xC13xS34",0.09,0.09,4787372.5,7,{"v":1.0333612466296933,"d":"1.03"},{"v":0.7087958192201378,"d":"0.709"},null,null,10,4513992.5,4201089.5,4332357.5,4174067.75,3731518.75,3825037,4787372.5,4218455.5,4205602.5,4319394,0,0,null,7,"formic acid",null,1,162,0.1002588727261875]
[150.054322700901,13.098679911295566,{"$nulls":6},4.216496781970943,null,null,1244872,"L-Methionine",1.0032792811680054,"bp|C13 isotope #1","xC13",null,"xS34x-FAx-NH3",0.04,0.07,3826462.25,7,{"v":1.0183351156950462,"d":"1.02"},{"v":0.7764582606838234,"d":"0.776"},null,null,10,3819398.25,3474529,3645376,3478353.25,3291830,3372751,3815371,3612291.25,3826462.25,3679422.25,0,0,null,7,"bp|C13 isotope #1",null,null,163,0.05582930535455117]
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[115.117654384416,14.76728515625,{"$nulls":9},1244872,"L-Proline",0.05435779630199988,"centroid artefact","xMSnoise",null,null,0.26,0.92,573833.5,8,{"v":0.9020120231399595,"d":"0.90"},{"v":0.6999977437995866,"d":"0.700"},null,null,10,573833.5,429123.09375,291120.96875,424190.25,89751.0546875,419844.375,535447.75,369231.15625,255448.796875,397186.1875,0,0,null,8,"centroid artefact",null,null,184,0.09943062841618708]
[230.126798630158,14.755418395996085,{"$nulls":9},1244872,"L-Proline",115.063502042044,"2-mer","x2-mer",null,null,0.08,0.2,548495.625,8,{"v":1.1660419586216186,"d":"1.17"},{"v":0.276756937886267,"d":"0.277"},null,null,10,407095.21875,485638.46875,511440.40625,500774.96875,405048.59375,535089.6875,492469.3125,548495.625,496981.6875,446929.5625,0,0,null,8,"2-mer",null,null,185,1.1803033693744862]
[117.06750569019,14.760163370768216,{"$nulls":9},1244872,"L-Proline",2.004209102076004,"bp|O18 isotope #1","xO18",null,null,0.09,0.13,306986.9375,8,{"v":1.2421462160642922,"d":"1.24"},{"v":0.18402044816532087,"d":"0.184"},null,null,10,254111.375,211426.5625,264389.25,240152.921875,203722.9375,243770.46875,271279.25,306986.9375,255952.953125,259606.515625,0,0,null,8,"bp|O18 isotope #1",null,null,186,2.051586433726341]
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[202.176227775093,14.33009826660155,{"$nulls":9},1244872,"[FA amino(11:0)] 11-amino-undecanoic acid",1.00329494604199,"bp|C13 isotope #1","xC13","C5","xC13",0.01,0.42,6653789,9,{"v":1.3419114526981304,"d":"1.34"},{"v":0.0428861579187696,"d":"0.043"},null,null,10,4207592.5,3984723.75,6294813.5,4505238.5,6653789,5785010,5474366,5518997,5164087.5,2793352.25,0,0,null,9,"bp|C13 isotope #1",null,1,191,75.93396746525136]
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[279.256579943901,4.884821624755849,{"$nulls":9},1244872,"[FA (18:1)] 9Z-octadecenamide",-2.015473365475998,"double bond","-H2","C17","x-NH3xC13",0.07,0.26,6421270.5,10,{"v":0.930449461051804,"d":"0.93"},{"v":0.768033354565742,"d":"0.768"},null,null,10,6421270.5,4448559,4100814.75,4844704.5,4814723,3638450.5,5316132,4797695,5102850,4179434.5,0,0,null,10,"double bond",null,1,198,0.06868861564531717]
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[253.240783300969,4.913264973958333,{"$nulls":9},1244872,"[FA (18:1)] 9Z-octadecenamide",-28.031270008407972,"255.26-H2","-C2H4","C16","xC13",0.17,0.36,4704364,10,{"v":0.9529942962046608,"d":"0.95"},{"v":0.8887608630659798,"d":"0.889"},null,null,10,4704364,2775962.25,2718498.25,3250567,3450501,2692628.5,3994280.5,3134427.75,3489960.25,2533044,0,0,null,10,"255.26-H2",null,1,200,0.013866419650378882]
[283.287532164698,4.851493275960284,"C18H37NO",1,"Octadecanamide",5,0,"Lipids: Fatty Acyls",0.07824099978646862,{"v":-20.702427001698858,"d":"-20.7"},null,1244872,"[FA (18:1)] 9Z-octadecenamide",2.015478855321021,"double bond","H2",0.1,"xC13",{"v":0.2,"d":"0.20"},0.2,2328355.25,10,{"v":0.9975088507079709,"d":"1.00"},{"v":0.9890283597474723,"d":"0.989"},"H","pos",10,1976444,2104303,1432297.125,1692790,1640694,1236313.625,1742226,2328355.25,1579553.25,1291489.25,0,0,"CONTAMINANTDB_0102",10,"double bond",null,1,201,0.00014357291988729]
[280.259843752025,4.887194976806634,{"$nulls":9},1244872,"[FA (18:1)] 9Z-octadecenamide",-1.01220955735198,"282.28-H2","xC13",null,null,0.12,0.34,1233253.125,10,{"v":0.9293862618972918,"d":"0.93"},{"v":0.8195924363853135,"d":"0.820"},null,null,10,1233253.125,756406.625,784622.4375,867773.125,928491.875,648632.5,1001695.4375,847467,950834.3125,760137.9375,0,0,null,10,"282.28-H2",null,null,202,0.03929524577813909]
[562.544161156537,4.861001637776683,{"$nulls":9},1244872,"[FA (18:1)] 9Z-octadecenamide",281.27210784716004,"2-mer","x2-mer",null,null,0.62,0.62,1046941.0625,10,{"v":0.7601970644086319,"d":"0.76"},{"v":0.6063161736278925,"d":"0.606"},null,null,10,1046941.0625,721484.5625,584478.1875,727887.8125,728719.0625,449561.3125,964651.375,379700.59375,787954.25,421353.25,0,0,null,10,"2-mer",null,null,203,0.20067255110449977]
[267.25644382659,4.896663309733067,{"$nulls":9},1244872,"[FA (18:1)] 9Z-octadecenamide",-14.015609482787,"269.27-H2",null,"C18","xC13",0.11,0.3,1046885.25,10,{"v":0.9295835317931659,"d":"0.93"},{"v":0.7964170597899635,"d":"0.796"},null,null,10,1046885.25,683497.4375,655160,812370.5,741923.8125,615824.6875,866613.9375,741921.3125,737728.8125,563244.25,0,0,null,10,"269.27-H2",null,1,204,0.050294388013111806]
[262.229898046928,4.884798278808583,"C18H30O",3,"[FA (18:3)] 9,12,15-octadecatrienal",0.30000001192092896,0,"Lipids: Fatty Acyls",0.8696457879336261,{"v":-22.168382467796864,"d":"-22.2"},null,1244872,"[FA (18:1)] 9Z-octadecenamide",-19.042155262449,"264.25-H2","x-NH3",null,"x-H2O",0.12,0.38,1018954.25,10,{"v":0.912478915801586,"d":"0.91"},{"v":0.8020430037522577,"d":"0.802"},"H","pos",10,1018954.25,585327.75,619350.0625,718990.25,684506.25,551279.1875,793408.3125,670465.1875,703487.5,564299,0,0,null,10,"264.25-H2",null,null,205,0.04852287108876107]
[646.451640645666,4.9417116800944,{"$nulls":9},1244872,"[FA (18:1)] 9Z-octadecenamide",365.179587336289,"potential bp",null,"C42","xC13",0.11,0.34,1016378.6875,10,{"v":0.8826293148852016,"d":"0.88"},{"v":0.6520464216284316,"d":"0.652"},null,null,10,1016378.6875,688274.5,717862.4375,573622.3125,720015.625,438384,813033.8125,691543.0625,652053.8125,928134.25,0,0,null,10,"potential bp",null,1,206,0.163506898981727]
[256.259742369553,4.8871849568684835,{"$nulls":9},1244872,"[FA (18:1)] 9Z-octadecenamide",-25.012310939823976,"254.24+H2","xC13",null,null,0.13,0.15,957489,10,{"v":0.9578078639558124,"d":"0.96"},{"v":0.7850283039402279,"d":"0.785"},null,null,10,957489,777388.5,620940.5,737314.75,712691.6875,596696,756029.75,905649.5625,720409.3125,623390.5625,0,0,null,10,"254.24+H2",null,null,207,0.04886676375338578]
[269.272110895349,4.880073293050117,{"$nulls":9},1244872,"[FA (18:1)] 9Z-octadecenamide",-11.999942414027998,"267.26+H2",{"$nulls":3},0.13,0.27,923287.3125,10,{"v":0.8678199286077536,"d":"0.87"},{"v":0.32043516875686606,"d":"0.320"},null,null,10,923287.3125,818551,580825.4375,659205.6875,631720.4375,492488.03125,687473.25,824128.75,729347.3125,494918.96875,0,0,null,10,"267.26+H2",null,null,208,0.8940764922720718]
[283.278648634794,4.8705499267578,{"$nulls":9},1244872,"[FA (18:1)] 9Z-octadecenamide",2.006595325417038,"284.29-H2|C13 isotope #1","xC13",null,null,0.06,0.19,908095.1875,10,{"v":0.9599883114038111,"d":"0.96"},{"v":0.7853902232551826,"d":"0.785"},null,null,10,908095.1875,723837.3125,639094.75,756650.8125,720223.75,545818.25,814191.0625,752445.0625,736555.1875,623062.5625,0,0,null,10,"284.29-H2|C13 isotope #1",null,null,209,0.05645150556211021]
[254.24411923226,4.9156416829427005,{"$nulls":9},1244872,"[FA (18:1)] 9Z-octadecenamide",-27.02793407711698,"256.26-H2","xC13",null,null,0.21,0.45,837528.5,10,{"v":0.952661847666937,"d":"0.95"},{"v":0.9097219531442661,"d":"0.910"},null,null,10,837528.5,430075.5,455817.625,545470.625,579468.5,443009.0625,692380.125,515217.84375,578787.0625,457516.625,0,0,null,10,"256.26-H2",null,null,210,0.00912017007063296]
[264.245554301296,4.863403269449867,"C18H32O",1,"[FA (18:2)] 9,12-octadecadienal",0.30000001192092896,0,"Lipids: Fatty Acyls",0.886680967588006,{"v":-21.00665323600857,"d":"-21.0"},null,1244872,"[FA (18:1)] 9Z-octadecenamide",-17.026499008080975,"262.23+H2","x-NH3",null,"x-H2O",0.07,0.19,797281.25,10,{"v":0.9487644235211969,"d":"0.95"},{"v":0.7746449239934424,"d":"0.775"},"H","pos",10,797281.25,604774.3125,529021.5,621465,597421.0625,473031.15625,633580.625,696639.8125,649721.5,520067.15625,0,0,null,10,"262.23+H2",null,null,211,0.0628760464500661]
[309.303361378,4.8348717244466,{"$nulls":9},1244872,"[FA (18:1)] 9Z-octadecenamide",28.03130806862299,"307.29+H2","C2H4","C20","x2-merxC13",0.04,0.27,721449.4375,10,{"v":0.979495602304129,"d":"0.98"},{"v":0.7127077522174354,"d":"0.713"},null,null,10,669499.125,721449.4375,499031.0625,626847.8125,575241.125,389780.5625,660188.5,702239.5,620426.375,482832.1875,0,0,null,10,"307.29+H2",null,1,212,0.09104548338317851]
[284.290866545075,4.861028289794917,{"$nulls":9},1244872,"[FA (18:1)] 9Z-octadecenamide",3.018813235698019,"282.28+H2","xC13",null,null,0.19,0.27,462185.40625,10,{"v":1.0089017953347084,"d":"1.01"},{"v":0.9599167934337618,"d":"0.960"},null,null,10,378859.5625,428284.5,281133.65625,294701.375,301290.9375,204737.046875,352143.6875,462185.40625,326372.3125,228257.3125,0,0,null,10,"282.28+H2",null,null,213,0.0017737994353026684]
[244.219280107592,4.889546610514317,{"$nulls":9},1244872,"[FA (18:1)] 9Z-octadecenamide",-37.05277320178499,"246.23-H2","x-H2O",null,null,0.23,0.32,386720,10,{"v":1.0396988866979961,"d":"1.04"},{"v":0.9024372455922727,"d":"0.902"},null,null,10,386720,242399.5,220805.875,243525.796875,316848.5625,215604.296875,379247.40625,274847.4375,245254.90625,255603.4375,0,0,null,10,"246.23-H2",null,null,214,0.009830000472646504]
[295.287687488523,4.856268259684233,{"$nulls":9},1244872,"[FA (18:1)] 9Z-octadecenamide",14.01563417914599,"methylation (-H2O)",{"$nulls":3},0.04,0.3,354894.875,10,{"v":0.9003368360117967,"d":"0.90"},{"v":0.5460465329767008,"d":"0.546"},null,null,10,354894.875,281032.15625,216163.375,263653.53125,306261.34375,199812.578125,293800.15625,278748.375,265842.1875,174569.03125,0,0,null,10,"methylation (-H2O)",null,null,215,0.35345409596433386]
[246.234950167617,4.8657832845052,{"$nulls":9},1244872,"[FA (18:1)] 9Z-octadecenamide",-35.037103141759985,"244.22+H2","x-H2O",null,null,{"v":0.1,"d":"0.10"},0.33,324458.84375,10,{"v":1.0390860121141388,"d":"1.04"},{"v":0.8942288091028227,"d":"0.894"},null,null,10,324458.84375,203122,165389.515625,205767.875,195708.296875,156029.15625,255005.65625,293196.21875,238337.21875,179472.078125,0,0,null,10,"244.22+H2",null,null,216,0.013139577952583033]
[204.078752024912,4.872443093193899,"C12H12O3",1,"3-Butylidene-7-hydroxyphthalide",1,0,0,0.49992937524855297,{"v":-47.3432563220463,"d":"-47.3"},null,1244872,"[FA (18:1)] 9Z-octadecenamide",-77.19330128446498,"fragment?",{"$nulls":3},0.07,0.49,295007.40625,10,{"v":1.2961829918636982,"d":"1.30"},{"v":0.5494195892747216,"d":"0.549"},"H","pos",10,254300.125,122881.9453125,295007.40625,220149.890625,271333.46875,224969.46875,256535.9375,232361.046875,207569.71875,167661.5,87311.2578125,80066.046875,null,10,"fragment?",null,null,217,0.349484959110002]
[307.287693658984,4.841985015869133,{"$nulls":9},1244872,"[FA (18:1)] 9Z-octadecenamide",26.015640349606997,"309.30-H2","C2H2",null,null,0.21,0.33,213407.296875,10,{"v":1.0013575025516468,"d":"1.00"},{"v":0.9941013642689568,"d":"0.994"},null,null,10,185736.328125,186097.6875,116830.765625,122285.6640625,170181,106271.9453125,213407.296875,158931.484375,159520.5,117778.34375,0,0,null,10,"309.30-H2",null,null,218,4.292625537606841e-05]
[702.567563695248,8.219283209906683,"C39H79N2O6P",1,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine",0.1,0,"Lipids: Sphingolipids",0.7596360563764007,{"v":8.751167121723373,"d":"8.8"},null,1244872,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine",0,"bp",null,1.6,"x2+xC13",0.04,1.41,48943760,11,{"v":2.1084566386231947,"d":"2.11"},{"v":0.46688066324782584,"d":"0.467"},"H","pos",9,0,{"v":44626904,"d":"4.46E+07"},{"v":47737212,"d":"4.77E+07"},{"v":41527336,"d":"4.15E+07"},{"v":43597604,"d":"4.36E+07"},{"v":46227016,"d":"4.62E+07"},{"v":45796516,"d":"4.58E+07"},{"v":48297376,"d":"4.83E+07"},{"v":41651416,"d":"4.17E+07"},{"v":48943760,"d":"4.89E+07"},0,0,null,11,"bp",null,1,219,0.6124148311021365]
[703.570822390365,8.219283209906683,{"$nulls":9},1244872,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine",1.0032586951169833,"701.56+H2","xC13","C21","xC13",0.05,1.41,21769778,11,{"v":2.1421603407107703,"d":"2.14"},{"v":0.4570555103891384,"d":"0.457"},null,null,9,0,{"v":19410716,"d":"1.94E+07"},{"v":21663124,"d":"2.17E+07"},{"v":18159142,"d":"1.82E+07"},{"v":19337456,"d":"1.93E+07"},{"v":19969056,"d":"2.00E+07"},{"v":20059356,"d":"2.01E+07"},{"v":21521510,"d":"2.15E+07"},{"v":18151742,"d":"1.82E+07"},{"v":21769778,"d":"2.18E+07"},0,0,null,11,"701.56+H2",null,1,220,0.6485849341670591]
[716.582858783012,8.145194442183866,{"$nulls":9},1244872,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine",14.015295087763889,"methylation (-H2O)",null,"C42","xC13",0.07,1.41,7551574,11,{"v":2.1310828724704325,"d":"2.13"},{"v":0.459509296735502,"d":"0.460"},null,null,9,0,6759060,7518351,6379439.5,6661307.5,6712697.5,6852543,7551574,6094603.5,7236575,0,0,null,11,"methylation (-H2O)",null,1,221,0.6329047010647756]
[704.575473331378,8.245742515281384,"C47H76O4",1,"[ST (20:4)] cholest-5-en-3beta-yl (15S-hydroperoxy-5Z,8Z,12E,14Z-eicosatetraenoate)",0.1,0,"Lipids: Sterol lipids",1.5801474496810897,{"v":39.362646957096054,"d":"39.4"},null,1244872,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine",2.007909636129966,"701.56+H2|C13 isotope #1","xC13",null,null,{"v":0,"d":"0.00"},1.41,5053873,11,{"v":2.174256119535869,"d":"2.17"},{"v":0.44908573159104354,"d":"0.449"},"H","pos",9,0,4625289.5,4813879,3780437.25,3616258.75,5053873,5021885,5034679,4179934.25,4952708,0,0,null,11,"701.56+H2|C13 isotope #1",null,null,222,0.6894334420762295]
[717.586266813851,8.15314076741535,{"$nulls":9},1244872,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine",15.018703118602957,"methylation (-H2O)|C13 isotope #1","xC13","C18","xC13",0.07,1.41,3492209.5,11,{"v":2.180582627563887,"d":"2.18"},{"v":0.4456374620267954,"d":"0.446"},null,null,9,0,3045376,3396358,2752647.75,2849274.25,3124314.75,3148484.5,3492209.5,2739623.25,3188744.75,0,0,null,11,"methylation (-H2O)|C13 isotope #1",null,1,223,0.6881215871794529]
[688.55232495381,8.31455558494285,"C38H77N2O6P",1,"[SP (18:0/14:0)] N-(octadecanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine",0.1,0,"Lipids: Sphingolipids",0.5881238555663069,{"v":27.83739384861854,"d":"27.8"},null,1244872,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine",-14.015238741438111,"methylation (-H2O)",null,1.9,"xC13",0.03,1.41,2970025,11,{"v":2.209787982499562,"d":"2.21"},{"v":0.4393750663517778,"d":"0.439"},"H","pos",9,0,2514108.5,2730551.75,2300399.75,2345313,2599990.5,2715335.25,2840311.5,2505869.5,2970025,0,0,null,11,"methylation (-H2O)",null,1,224,0.7299896179734716]
[676.552567667454,8.1849055537471,"C37H77N2O6P",1,"SM(d18:0/14:0)",0.1,0,"Lipids: Sphingolipids",0.9277446666823755,{"v":8.367910286191956,"d":"8.4"},null,1244872,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine",-26.01499602779404,"fragment?","-C2H2",1.4,"xC13",{"v":0.2,"d":"0.20"},1.41,2779602.75,11,{"v":2.157144307867632,"d":"2.16"},{"v":0.44434668843259423,"d":"0.444"},"H","pos",9,0,1696196.5,2779602.75,2571242.75,2266835.25,2250647,2087515.75,1571424.875,1801955.75,1234284.875,0,0,null,11,"fragment?",null,1,225,0.6127640206057683]
[342.27876968363,8.232536994086367,{"$nulls":6},5.141109623414279,null,null,1244872,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine",-360.28879401161805,"fragment?",{"$nulls":3},0.01,1.41,1434589.25,11,{"v":1.7601689366096722,"d":"1.76"},{"v":0.5862084965635888,"d":"0.586"},null,null,9,0,1416270.875,1326617.5,1297784.125,1139106.5,1434589.25,1241126.375,1251749.625,1178355.25,1146582.25,0,0,null,11,"fragment?",null,null,226,0.28891215105610213]
[689.555673105482,8.31191852710865,{"$nulls":9},1244872,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine",-13.01189058976604,"methylation (-H2O)|C13 isotope #1","xC13",null,null,0.02,1.41,1297363.625,11,{"v":2.190969823972194,"d":"2.19"},{"v":0.4445574681063492,"d":"0.445"},null,null,9,0,1065953.75,1217416.25,982204.125,1039244.25,1084635.625,1181211.375,1154261.125,962795.1875,1297363.625,0,0,null,11,"methylation (-H2O)|C13 isotope #1",null,null,227,0.7087515142091529]
[677.556145019561,8.187544420030367,{"$nulls":9},1244872,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine",-25.011418675687082,"fragment?|C13 isotope #1","xC13","C20","xC13",0.26,1.41,1170333.125,11,{"v":2.610641340833187,"d":"2.61"},{"v":0.32700230857941115,"d":"0.327"},null,null,9,0,629067.8125,1170333.125,1030164.5625,902234.875,962630,969479.3125,672791.125,705592.75,580128.5625,0,0,null,11,"fragment?|C13 isotope #1",null,1,228,1.0610637199435586]
[700.552504303747,8.2351739388925,{"$nulls":9},1244872,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine",-2.0150593915010404,"double bond","-H2","C40","xS34xC13",0.03,1.41,1113788.125,11,{"v":2.1049578327089713,"d":"2.10"},{"v":0.4680873922390368,"d":"0.468"},null,null,9,0,953189.9375,969529.6875,768909.8125,850269.1875,876031.625,984559.75,1021864.875,896455.375,1113788.125,0,0,null,11,"double bond",null,1,229,0.609532276010632]
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[342.780384204729,8.203433284053084,{"$nulls":9},1244872,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine",-359.78717949051907,"fragment?",{"$nulls":3},0.05,1.41,629551.25,11,{"v":1.9893178075330833,"d":"1.99"},{"v":0.5029892941555099,"d":"0.503"},null,null,9,0,554807.6875,629551.25,498305.125,485959.71875,618733.375,569873.3125,533815.5,479759.21875,541426.5625,0,0,null,11,"fragment?",null,null,231,0.48731648517649545]
[701.555993404442,8.256355568214683,{"$nulls":9},1244872,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine",-1.0115702908060484,"703.57-H2","xC13",null,null,0.08,1.41,487221.5,11,{"v":2.301732397110732,"d":"2.30"},{"v":0.4141800320858746,"d":"0.414"},null,null,9,0,400122.96875,433888.875,370700.0625,360363.875,388665.375,487221.5,433754.5,391695.625,485237.5,0,0,null,11,"703.57-H2",null,null,232,0.83239043639209]
[359.355321739719,8.347088317871084,{"$nulls":9},1244872,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine",-343.21224195552907,"fragment?",{"$nulls":3},0.11,0.22,426606.3125,11,{"v":1.5361764283549344,"d":"1.54"},{"v":0.11064579257116107,"d":"0.111"},null,null,10,256104.03125,236063.171875,288862.875,395795.9375,426606.3125,378887.875,348713.09375,407342.5625,275139.09375,304441.71875,0,0,null,11,"fragment?",null,null,233,9.069575011406362]
[735.597060650278,8.343675910101984,{"$nulls":6},-5.763107979920744,null,null,1244872,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine",33.02949695502991,"methanol|C13 isotope #1","xC13",null,null,0.01,1.41,354056.5,11,{"v":2.0206630268641,"d":"2.02"},{"v":0.4934657126918396,"d":"0.493"},null,null,9,0,279971.6875,354056.5,255917.4375,257804.984375,257196.890625,280775,284953.4375,248810.734375,270698.3125,0,0,null,11,"methanol|C13 isotope #1",null,null,234,0.5207605126396748]
[351.284025251258,8.21138328269675,{"$nulls":9},1244872,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine",-351.28353844399004,"multi-charged (2)","x2+",null,null,0.11,1.41,292033.6875,11,{"v":2.068030383200823,"d":"2.07"},{"v":0.47629968903354764,"d":"0.476"},null,null,9,0,229417.484375,220415.234375,283039.1875,212346.203125,292033.6875,255405.4375,219036.890625,212346.609375,216625.5,0,0,null,11,"multi-charged (2)",null,null,235,0.556362845920783]
[748.609542702067,8.235177612304684,{"$nulls":9},1244872,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine",46.041979006818906,"potential bp","C2H6O","C48","xC13",0.03,1.41,288645.75,11,{"v":1.9544165702027152,"d":"1.95"},{"v":0.5146940523071112,"d":"0.515"},null,null,9,0,272608.3125,288645.75,255366.171875,262843.5,257570.578125,271837.3125,260952.890625,221062.75,229864.8125,0,0,null,11,"potential bp",null,1,236,0.4547305803745735]
[678.558907610574,8.187531478316682,{"$nulls":9},1244872,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine",-24.008656084674044,"fragment?|C13 isotope #2","xC13",null,null,0.25,1.41,258407.421875,11,{"v":2.045265581861493,"d":"2.05"},{"v":0.477226777713435,"d":"0.477"},null,null,9,0,172930.4375,258407.421875,247536.65625,229420.71875,207804.109375,207481.65625,146207.015625,154077.984375,117108.9453125,0,0,null,11,"fragment?|C13 isotope #2",null,null,237,0.4853536448557606]
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[749.612714223561,8.272222222222217,{"$nulls":9},1244872,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine",47.045150528313,"potential bp|C13 isotope #1","xC13",null,null,0.02,1.41,153102.25,11,{"v":1.8216278960763557,"d":"1.82"},{"v":0.5620995557698594,"d":"0.562"},null,null,9,0,125508.9140625,153102.25,133874.953125,113954.46875,100637.53125,115854.5234375,112776.015625,97454.96875,116777.9375,0,0,null,11,"potential bp|C13 isotope #1",null,null,240,0.33733324911852125]
[350.781430569518,8.221955475983783,{"$nulls":9},1244872,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine",-351.78613312573003,"fragment?",{"$nulls":3},0.09,1.41,135690.46875,11,{"v":2.6059029800982847,"d":"2.61"},{"v":0.3491581892276821,"d":"0.349"},null,null,9,0,93586.46875,116888.2734375,99063.2578125,96876.6015625,112358.328125,114297.4453125,129579.8125,82507.3125,135690.46875,0,0,null,11,"fragment?",null,null,241,1.2559706873499743]
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[404.215959350771,4.996662584940583,{"$nulls":9},12472,"6alpha-Fluoro-11beta,17-dihydroxypregn-4-ene-3,20-dione",18.03001989364401,"2M+NH3|C13 isotope #1","xC13","C11","xC13",1.41,1.41,4384649,12,{"v":3.280057923652504,"d":"3.28"},{"v":0.6118239531680314,"d":"0.612"},null,null,8,1336759.625,0,3610956.5,2561673.25,2735662.5,2322870,4384649,0,1933414.25,1327421.25,0,0,null,12,"2M+NH3|C13 isotope #1",null,1,248,0.22105457126252007]
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[819.423749733857,4.981812477111816,{"$nulls":9},12472,"6alpha-Fluoro-11beta,17-dihydroxypregn-4-ene-3,20-dione",433.23781027673,"potential bp","xC13",null,null,1.41,1.41,1184866.75,12,{"v":2.419265542721684,"d":"2.42"},{"v":0.6643774038361381,"d":"0.664"},null,null,8,489763,0,1094095.625,510830.90625,1134616.625,754459.1875,1184866.75,0,983673.875,436220.84375,0,0,null,12,"potential bp",null,null,252,0.1469692117318665]
[388.191899592653,5.0017870302553495,{"$nulls":9},12472,"6alpha-Fluoro-11beta,17-dihydroxypregn-4-ene-3,20-dione",2.0059601355259815,"bp|C13 isotope #2","xC13",null,"xNH3",1.41,1.41,1131703.75,12,{"v":1.407688682538303,"d":"1.41"},{"v":0.8208480151477056,"d":"0.821"},null,null,9,314786.46875,489158.15625,986135.1875,634786.4375,757100.75,542912.5625,1131703.75,0,511145.59375,309848.40625,0,0,null,12,"bp|C13 isotope #2",null,null,253,0.040966067132931674]
[668.462122840169,4.9521125157674,{"$nulls":9},12472,"6alpha-Fluoro-11beta,17-dihydroxypregn-4-ene-3,20-dione",282.27618338304194,"665.44+H2|C13 isotope #1","xC13",null,"xS34xCl37",1.41,1.41,1069281.25,12,{"v":2.7629238981087734,"d":"2.76"},{"v":0.6384660727829481,"d":"0.638"},null,null,8,387010.75,0,653041.9375,411410,600346.25,335923.9375,1069281.25,0,409573.40625,157093.703125,0,0,null,12,"665.44+H2|C13 isotope #1",null,null,254,0.17998559272924536]
[665.442546135224,4.962404741559699,{"$nulls":9},124,"6alpha-Fluoro-11beta,17-dihydroxypregn-4-ene-3,20-dione",279.256606678097,"667.46-H2",{"$nulls":3},1.41,1.41,541466.4375,12,{"v":2.471788508609427,"d":"2.47"},{"v":0.6598268723950024,"d":"0.660"},null,null,7,219058.5625,0,319493.96875,265380.03125,295729.65625,181350.046875,541466.4375,0,215782.21875,0,0,0,null,12,"667.46-H2",null,null,255,0.152337630632118]
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[192.155507850389,13.805365091959633,{"$nulls":9},1244872,null,1.003324663662994,"bp|C13 isotope #1","xC13",null,null,0.08,0.11,4457732.5,13,{"v":1.2416454106980797,"d":"1.24"},{"v":0.15238688586925625,"d":"0.152"},null,null,10,3129362.25,3676373.25,4242496,4025039.25,3683887.25,3848062.75,4457732.5,3992577.75,4294249.5,4409742,0,0,null,13,"bp|C13 isotope #1",null,null,261,2.6228459012949767]
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[193.156126469551,13.819616597493484,{"$nulls":9},1244872,null,2.0039432828249915,"bp|O18 isotope #1","xO18",null,null,0.08,0.14,267487.375,13,{"v":1.3099823445211571,"d":"1.31"},{"v":0.08745032919667224,"d":"0.087"},null,null,10,182257.6875,198378.40625,194948.671875,213464.765625,203146.65625,196385.3125,262840.9375,235785.625,267487.375,220073.875,0,0,null,13,"bp|O18 isotope #1",null,null,264,7.017948773765786]
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[149.031138131108,11.875296529134099,{"$nulls":9},1244872,"Thiomorpholine 3-carboxylate",1.9957343536880217,"potential bp|N15 isotope #1","xS34",null,null,0.01,0.38,2243020.5,14,{"v":1.234725736725311,"d":"1.23"},{"v":0.11298981262100098,"d":"0.113"},null,null,10,1777143.25,1615297.375,1999496.125,2097088,2008266.75,2054425.875,2075566.5,2113167.25,2243020.5,1297863.375,0,0,null,14,"potential bp|N15 isotope #1",null,null,269,11.48371764919634]
[101.02987835882,11.880031636555982,{"$nulls":9},1244872,"Thiomorpholine 3-carboxylate",-46.00552541859999,"99.01+H2","x-FA",null,"x-NH3",0.05,0.38,580578.8125,14,{"v":1.237629681774027,"d":"1.24"},{"v":0.07307661543797943,"d":"0.073"},null,null,10,474225.03125,429781.75,489764.5,502193.84375,483643.9375,542059.875,580578.8125,538246.8125,568201.25,325594.59375,0,0,null,14,"99.01+H2",null,null,270,6.124853086621535]
[130.008871656575,11.880046793619783,{"$nulls":9},1244872,"Thiomorpholine 3-carboxylate",-17.02653212084499,"minus nh3","x-NH3",null,"x-FA",0.04,0.34,520965.5625,14,{"v":1.287869204579972,"d":"1.29"},{"v":0.17450630716237564,"d":"0.175"},null,null,10,431812.0625,356036.625,409400.65625,457089.28125,461761.03125,511389.0625,493680.5,520965.5625,507293.65625,310114.96875,0,0,null,14,"minus nh3",null,null,271,3.9649972407466194]
[148.034625042088,11.877678120930984,{"$nulls":9},1244872,"Thiomorpholine 3-carboxylate",0.999221264668023,"potential bp","xMSnoise",null,null,0.04,0.46,383109.53125,14,{"v":1.2041940588945397,"d":"1.20"},{"v":0.05795493866481134,"d":"0.058"},null,null,10,320267.1875,297575.53125,317193.75,351167.5625,336735.84375,365371.9375,383109.53125,360893,381755.6875,194746.953125,0,0,null,14,"potential bp",null,null,272,7.891188276323555]
[261.194196426886,11.868141784667966,{"$nulls":9},1244872,"Thiomorpholine 3-carboxylate",114.158792649466,"potential bp",null,null,"x-H2O",0.26,0.44,316480.625,14,{"v":1.629471722478831,"d":"1.63"},{"v":0.28484906292980783,"d":"0.285"},null,null,10,103669.609375,198309.15625,206784.75,237542.75,189847.515625,236151.90625,291541.28125,200524.578125,316480.625,251008.46875,0,0,null,14,"potential bp",null,null,273,1.0479022480115763]
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[147.039846677543,11.884833170572916,{"$nulls":6},4.125956737835781,null,null,1244872,"Thiomorpholine 3-carboxylate",0.004442900123024174,"centroid artefact","xMSnoise",null,null,0.14,0.23,232059.921875,14,{"v":1.9108245574573082,"d":"1.91"},{"v":0.12611752237661683,"d":"0.126"},null,null,10,110151.9453125,111476.125,196249.46875,164040.53125,162201.84375,178626.015625,232059.921875,191432.4375,196408.046875,141641.09375,0,0,null,14,"centroid artefact",null,null,275,12.330708191788947]
[149.039740549477,11.872905069986967,{"$nulls":9},1244872,"Thiomorpholine 3-carboxylate",2.004336772057002,"bp|O18 isotope #1","xO18",null,null,0.01,0.34,211360.328125,14,{"v":1.090843641599581,"d":"1.09"},{"v":0.5052567850537439,"d":"0.505"},null,null,10,194843.9375,161825.21875,185902.578125,176107.359375,191126.875,211360.328125,195978.6875,193091.59375,199341.390625,121239.671875,0,0,null,14,"bp|O18 isotope #1",null,null,276,0.47781745895802696]
[84.0033436237662,11.870556538899734,{"$nulls":9},1244872,"Thiomorpholine 3-carboxylate",-63.03206015365379,"fragment?","x-FA",null,null,0.01,0.52,185500.140625,14,{"v":1.4125249637691288,"d":"1.41"},{"v":0.1398919865040208,"d":"0.140"},null,null,10,130449.3125,107946.9609375,132889.375,182456.34375,133679.71875,175995.375,167192.09375,169548.59375,185500.140625,85899.2265625,0,0,null,14,"fragment?",null,null,277,9.44662559634459]
[537.312486649515,11.839601542154933,{"$nulls":9},1244872,"Thiomorpholine 3-carboxylate",390.277082872095,"potential bp","C24H38O4",null,null,0.05,0.07,185370.125,14,{"v":0.8777782731098898,"d":"0.88"},{"v":0.11636732019815736,"d":"0.116"},null,null,10,158883.546875,170230.65625,185370.125,176347.21875,160359.046875,157577.875,149163.578125,139725.71875,153357.671875,139468.859375,0,0,null,14,"potential bp",null,null,278,3.714002853156593]
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[87.1047622781835,11.78489654541015,"C5H13N",2,"3-Methylbutanamine",5,0,0,-0.4330624316579882,{"v":-9.205228042231418,"d":"-9.2"},null,1244872,"Thiomorpholine 3-carboxylate",-59.930641499236486,"fragment?",{"$nulls":3},0.05,0.23,123056.109375,14,{"v":1.0108962191673563,"d":"1.01"},{"v":0.9467157041379181,"d":"0.947"},"H","pos",10,95019.8203125,123056.109375,100236.0234375,107047.9296875,117535.6796875,95702.3203125,106400.5546875,114051.578125,122538.390625,88735.0078125,0,0,null,14,"fragment?",null,null,280,0.003342724798668392]
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[88.0716826693879,5.959650065104167,{"$nulls":9},1244872,"4-Aminobutanal",1.0033032981479977,"bp|C13 isotope #1","xC13",null,null,0.02,0.06,2204059.25,15,{"v":0.9768056321674777,"d":"0.98"},{"v":0.36204681116957177,"d":"0.362"},null,null,10,2137368.75,2138782.5,2204059.25,2086818.125,2113748.75,2158592.5,2056777.125,2120191.5,2010118.125,2186442,0,0,null,15,"bp|C13 isotope #1",null,null,282,1.2225031041234318]
[88.0653803048933,6.133236694335934,{"$nulls":9},1244872,"4-Aminobutanal",0.9970009336533963,"bp|N15 isotope #1","xN15",null,null,0.09,0.15,201259.265625,15,{"v":0.9517537626361803,"d":"0.95"},{"v":0.6997231703996227,"d":"0.700"},null,null,10,201259.265625,168699.3125,182669.125,186590.890625,196651.390625,179645.015625,165025.859375,187083.609375,143109.890625,177317.28125,0,0,null,15,"bp|N15 isotope #1",null,null,283,0.10299080609629754]
[257.102969819925,18.264583129882666,"C8H21NO6P",1,"sn-glycero-3-Phosphocholine",10,"Trypanocyc_TBR","Lipid Metabolism",0.5827237718108916,{"v":-0.7359612506376749,"d":"-0.7"},0.7988229585746751,1244872,"sn-glycero-3-Phosphocholine",0,"bp",null,0.2,"xC13x2-merxO18xK+xNa+",0.02,0.25,41112372,16,{"v":1.0757844289733218,"d":"1.08"},{"v":0.3704828332575163,"d":"0.370"},"H","pos",10,{"v":35601176,"d":"3.56E+07"},{"v":39561652,"d":"3.96E+07"},{"v":40809400,"d":"4.08E+07"},{"v":28479566,"d":"2.85E+07"},{"v":33190788,"d":"3.32E+07"},{"v":23586200,"d":"2.36E+07"},{"v":39746628,"d":"3.97E+07"},{"v":41112372,"d":"4.11E+07"},{"v":36429908,"d":"3.64E+07"},{"v":35521764,"d":"3.55E+07"},0,0,null,16,"bp",null,1,284,0.9243651462180922]
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[536.187753089224,18.266982828776,"C23H32N6O5S2",1,"Cys-Met-Phe-His",0.30000001192092896,0,"Peptide(tetra-)",0.3601150761731779,{"v":-14.96151387912115,"d":"-15.0"},null,1244872,"sn-glycero-3-Phosphocholine",279.08478326929895,"potential bp","xNa+",-8.4,"xC13xC13xO18",{"v":0.1,"d":"0.10"},0.45,5164347,16,{"v":0.9150191485358683,"d":"0.92"},{"v":0.4187093021330257,"d":"0.419"},"H","pos",10,4953990.5,4512268.5,5164347,2687957.5,3264803.75,1909554.25,4013315.25,4648493,3981325.5,4199633,0,0,null,16,"potential bp",null,1,287,0.5405733522218964]
[258.106191777718,18.266983235677,{"$nulls":9},1244872,"sn-glycero-3-Phosphocholine",1.0032219577929595,"bp|C13 isotope #1","xC13",null,"x2-merxK+xNa+",0.01,0.24,3690486,16,{"v":1.0430401487996999,"d":"1.04"},{"v":0.535350836781934,"d":"0.535"},null,null,10,3300437.5,3635598,3690486,2634240.5,2990155,2121624.25,3594229.25,3640334.25,3333760.5,3290130.25,0,0,null,16,"bp|C13 isotope #1",null,null,288,0.389307808595225]
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[111.079609677424,26.959194437662667,"C5H9N3",1,"1H-Imidazole-4-ethanamine",0.30000001192092896,"TBR","Amino Acid Metabolism",-0.3630059691237335,{"v":8.243948266207598,"d":"8.2"},null,1244872,"L-Arginine",-63.03207888830201,"fragment?","x-H2O",null,null,{"v":0.2,"d":"0.20"},0.27,93209.4375,17,{"v":1.1449985014116069,"d":"1.14"},{"v":0.6236550682840958,"d":"0.624"},"H","pos",10,57642.62109375,84561.515625,77874.84375,77258.84375,70584.6171875,82604.03125,69614.0859375,93209.4375,90030.890625,76594.0859375,41703.8046875,32089.650390625,null,17,"fragment?",null,null,357,0.16590053566743096]
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[119.058201203579,15.703829277886284,"C4H9NO3",11,"L-Threonine",8,"Trypanocyc_TBR","Amino Acid Metabolism",-0.3258608643543967,{"v":-0.2931474419918503,"d":"-0.3"},null,1244872,"Choline",15.958538765162004,"potential bp",null,0.2,"x-H2OxC13x-FAxO18",0.12,0.27,36518428,18,{"v":1.1331099727215508,"d":"1.13"},{"v":0.6164376573286179,"d":"0.616"},"H","pos",10,{"v":23713774,"d":"2.37E+07"},{"v":34933988,"d":"3.49E+07"},{"v":28686528,"d":"2.87E+07"},{"v":32278118,"d":"3.23E+07"},{"v":31265736,"d":"3.13E+07"},{"v":31976224,"d":"3.20E+07"},{"v":30399924,"d":"3.04E+07"},{"v":36054440,"d":"3.61E+07"},{"v":28423792,"d":"2.84E+07"},{"v":36518428,"d":"3.65E+07"},172642.09375,141208.890625,null,18,"potential bp",null,1,359,0.19302048554823806]
[242.176077247986,15.638746846516916,{"$nulls":9},1244872,"Choline",139.076414809569,"potential bp",null,null,"xCl37",0.09,0.45,2914519.25,18,{"v":2.0387573245913124,"d":"2.04"},{"v":0.0874001460807886,"d":"0.087"},null,null,10,637192,1021539.625,2914519.25,1503099.625,2644481.75,1801948.75,1796703.5,1585047.75,1275402,1216081.125,0,0,null,18,"potential bp",null,null,360,7.710308800866187]
[73.05275932698,15.701891750759533,"C3H7NO",6,"Aminoacetone",0.30000001192092896,"Trypanocyc_TBR","Amino Acid Metabolism",-0.009212793757237967,{"v":0.15777795061750283,"d":"0.2"},null,1244872,"Choline",-30.046903111437004,"fragment?","x-FA",null,null,0.15,0.37,2542782,18,{"v":1.183031262958428,"d":"1.18"},{"v":0.6114337740640731,"d":"0.611"},"H","pos",10,1381573.75,2348503.5,1922640.625,2164730,2196711.25,2098596,1965939.5,2446858.5,2027541.375,2542782,119388.0390625,120981.515625,"CONTAMINANTDB_0006,  CONTAMINANTDB_0007",18,"fragment?",null,null,361,0.1998341382692293]
[104.102970822944,15.64584330240885,{"$nulls":9},1244872,"Choline",1.0033083845270028,"bp|C13 isotope #1","xC13",null,null,{"v":0.1,"d":"0.10"},0.17,2232104.75,18,{"v":1.0352235357540571,"d":"1.04"},{"v":0.8196903844192309,"d":"0.820"},null,null,10,1926619.625,1536129,2232104.75,1758428.375,2150914.75,1878191.375,1671508.375,1913210.5,1309750.875,1474418.375,0,0,null,18,"bp|C13 isotope #1",null,null,362,0.035269182485081894]
[120.06151390442,15.700480041503901,{"$nulls":9},1244872,"Choline",16.961851466002997,"potential bp|C13 isotope #1","xC13",null,"x-H2O",0.13,0.25,1694897.875,18,{"v":1.0914316227215435,"d":"1.09"},{"v":0.700999484898844,"d":"0.701"},null,null,10,1129386.125,1603179.125,1253540.375,1496377,1497086.25,1501842,1358921.5,1623486.625,1271450.875,1694897.875,0,0,null,18,"potential bp|C13 isotope #1",null,null,363,0.10598788621582728]
[244.173304252823,15.613033379448783,{"$nulls":9},1244872,"Choline",141.073641814406,"potential bp","xCl37",null,null,{"v":0.2,"d":"0.20"},1.41,798781.25,18,{"v":2.7178805365819874,"d":"2.72"},{"v":0.31214937979071117,"d":"0.312"},null,null,9,0,291043.59375,798781.25,469442.96875,725213.1875,492912.75,450921.90625,340099.8125,269696.84375,435649.25,0,0,null,18,"potential bp",null,null,364,1.2887076629918026]
[121.062438197267,15.712353312174466,{"$nulls":9},1244872,"Choline",17.96277575885,"potential bp|O18 isotope #1","xO18",null,null,0.05,0.41,275626.09375,18,{"v":1.0824144215227136,"d":"1.08"},{"v":0.7453428274732978,"d":"0.745"},null,null,10,151174.5,224211.484375,185153.84375,175115.875,243141.34375,194819.3125,195459.5625,210863.640625,152540.921875,275626.09375,0,0,null,18,"potential bp|O18 isotope #1",null,null,365,0.08589064262691827]
[104.096653967442,15.648218485514317,{"$nulls":9},1244872,"Choline",0.9969915290249958,"bp|N15 isotope #1","xMSnoise",null,null,0.34,0.34,156113.328125,18,{"v":0.9146563642423571,"d":"0.91"},{"v":0.7655342592307489,"d":"0.766"},null,null,10,124305.2109375,118135.703125,156113.328125,110896.59375,151635.75,114533.7578125,84080.515625,137669.609375,76173.6796875,101396.1875,0,0,null,18,"bp|N15 isotope #1",null,null,366,0.07356190071765482]
[102.051001839988,15.700468241373683,{"$nulls":9},1244872,"Choline",-1.0486605984289952,"fragment?","x-H2O",null,null,0.09,0.34,147270.828125,18,{"v":1.0970925599565393,"d":"1.10"},{"v":0.3772853497663916,"d":"0.377"},null,null,10,103197.0859375,113665.7265625,127227.9765625,77342.3125,101285.890625,140577.546875,126380.3203125,111538.2578125,92059.421875,147270.828125,0,0,null,18,"fragment?",null,null,367,0.6719811238117009]
[238.098860154076,21.354616902669168,"C8H18N2O4S",1,"HEPES",10,"Medium","Medium Component",0.6726373389901731,{"v":0.20937073049821295,"d":"0.2"},-2.183314899868484,1244872,"HEPES",0,"bp",null,{"v":0,"d":"0.0"},"x3-merxS34xC13xNa+x2-merxNH3xK+",0.21,0.29,36071176,19,{"v":1.2186559651038151,"d":"1.22"},{"v":0.504309496681157,"d":"0.504"},"H","pos",10,{"v":20591308,"d":"2.06E+07"},{"v":30993930,"d":"3.10E+07"},{"v":35555996,"d":"3.56E+07"},{"v":30639122,"d":"3.06E+07"},{"v":31848614,"d":"3.18E+07"},{"v":31585174,"d":"3.16E+07"},{"v":26793482,"d":"2.68E+07"},{"v":36071176,"d":"3.61E+07"},{"v":28088192,"d":"2.81E+07"},{"v":29306682,"d":"2.93E+07"},0,0,null,19,"bp",null,1,368,0.3274106156518401]
[260.080821146028,21.347399902343668,{"$nulls":9},1244872,"HEPES",21.98196099195198,"2M+Na","xNa+","C8","xNa+xK+x2-merx3-merxS34xC13xNa+xK+",0.12,0.21,9814955,19,{"v":1.1145927092027035,"d":"1.11"},{"v":0.5860794289340581,"d":"0.586"},null,null,10,6516955.5,8737741,9814955,8916924,8773674,8630651,7786263.5,9216510,8206880,8713193,0,0,null,19,"2M+Na",null,1,369,0.21897356771979976]
[476.197536105103,21.352233276367166,{"$nulls":9},1244872,"HEPES",238.098675951027,"2-mer","x2-mer","C16","xS34xNa+xK+x2-merxC13",0.42,0.57,8538887,19,{"v":1.5312101187479052,"d":"1.53"},{"v":0.4755769235361257,"d":"0.476"},null,null,10,2473889,5829668,8538887,5995455,6470624.5,6509067,4470570.5,8243920,4945290,5779825,0,0,null,19,"2-mer",null,1,370,0.3815054419480957]
[498.179513540413,21.340216674804665,"C21H30N4O8S",5,"Ala-Met-Asp-Tyr",0.30000001192092896,0,"Peptide(tetra-)",2.175004672506754,{"v":53.14011965114438,"d":"53.1"},null,1244872,"HEPES",260.08065338633696,"potential bp","xNa+",-5.9,"xS34xNa+xK+xC13",0.34,0.45,3937017,19,{"v":1.3289024203275137,"d":"1.33"},{"v":0.5386329437388353,"d":"0.539"},"H","pos",10,1623217.625,3126010.5,3937017,3095229.5,3363570.75,3170382.25,2405132.25,3906128.5,2592341.75,3071365.25,0,0,null,19,"potential bp",null,1,371,0.2704214668522479]
[239.102069010359,21.3450498453775,"C9H13N5O3",3,"6-Lactoyl-5,6,7,8-tetrahydropterin",0.30000001192092896,"TBR","Metabolism of Cofactors and Vitamins",0.9577942143515474,{"v":7.443532628472732,"d":"7.4"},null,1244872,"HEPES",1.0032088562830097,"bp|C13 isotope #1","xC13",null,"xK+xNa+xS34",0.23,0.29,3187815.5,19,{"v":1.2416452119209989,"d":"1.24"},{"v":0.48635458318648106,"d":"0.486"},"H","pos",10,1759554.375,2668224.75,3111580.25,2658747.25,2864440.75,2733849,2309915.25,3187815.5,2415656.25,2608257,0,0,null,19,"bp|C13 isotope #1",null,null,372,0.35855773912499217]
[736.27816317942,21.347416788736833,{"$nulls":9},1244872,"HEPES",498.179303025344,"potential bp",null,"C27","xNa+xS34xCl37xC13",{"v":0.6,"d":"0.60"},0.6,2672213.75,19,{"v":1.8232242843448987,"d":"1.82"},{"v":0.47013146540802575,"d":"0.470"},null,null,10,592487.6875,1470283.625,2638831,1621087,1826100.875,1724090.875,1088681,2672213.75,1360909,1609841.875,0,0,null,19,"potential bp",null,1,373,0.4398312639524097]
[714.296432805783,21.335449625651,{"$nulls":9},1244872,"HEPES",476.197572651707,"3-mer","x3-mer","C27","xS34xC13",0.63,0.83,2337832.25,19,{"v":2.068455835205605,"d":"2.07"},{"v":0.4482607365097355,"d":"0.448"},null,null,10,324174.34375,1236805.625,2256702.25,1334023.75,1469937.5,1418018.875,890985.875,2337832.25,1023550.375,1297030.625,0,0,null,19,"3-mer",null,1,374,0.4752967681142344]
[240.094538544439,21.342616780598835,{"$nulls":9},1244872,"HEPES",1.9956783903629969,"halogen (F) exchange (hydroxy)","xS34","C10","xNa+xC13",0.19,0.29,1687305.125,19,{"v":1.282561682289171,"d":"1.28"},{"v":0.4058827362535359,"d":"0.406"},null,null,10,920953.5625,1400050.5,1649441.625,1473820.125,1486764.75,1513590,1289525.75,1687305.125,1352137.125,1353833.25,0,0,null,19,"halogen (F) exchange (hydroxy)",null,1,375,0.5546036844804787]
[477.201252283939,21.354649658203,"C25H27N5O5",1,"Trp-Trp-Ser",0.30000001192092896,0,"Peptide(tri-)",0.06765267500614014,{"v":53.171790874318184,"d":"53.2"},1.4297634619332433,1244872,"HEPES",239.10239212986303,"2-mer|C13 isotope #1","xC13",null,"xNa+xS34",{"v":0.5,"d":"0.50"},0.62,1539740,19,{"v":1.677449248710834,"d":"1.68"},{"v":0.46268062094326545,"d":"0.463"},"H","pos",10,379345.65625,977133.125,1401701.25,1059942.75,1099408.5,1074688.75,735684.3125,1539740,850241.75,1038828.4375,0,0,null,19,"2-mer|C13 isotope #1",null,null,376,0.42060882674149475]
[282.062769571698,21.220100097656164,{"$nulls":6},4.11105821190518,null,null,1244872,"HEPES",43.963909417622034,"potential bp","xNa+","C8","xC13xS34",0.02,0.1,1442114.375,19,{"v":1.0140624142478676,"d":"1.01"},{"v":0.8582381499990444,"d":"0.858"},null,null,10,1128207.375,1276980.625,1343450.875,1274384.5,1200531.75,1240026.5,1204715.25,1234295.5,1249249.5,1442114.375,0,0,null,19,"potential bp",null,1,377,0.024859939895850485]
[276.054793201932,21.3642333984375,{"$nulls":9},1244872,"HEPES",37.95593304785601,"2M+K","xK+","C8","xNa+xC13xNa+",0.18,0.28,1231363,19,{"v":1.1663880431191933,"d":"1.17"},{"v":0.5718506955889134,"d":"0.572"},null,null,10,649607.5,966708.6875,1231363,968104,1007650.75,1021958.75,824122,1061129.875,900214.375,1012876.125,0,0,null,19,"2M+K",null,1,378,0.23074171496611404]
[261.084145835238,21.337833455403498,"C10H15NO7",2,"Hymexazol  O-glucoside",0.30000001192092896,0,0,-2.6970724727939093,{"v":55.22422854440163,"d":"55.2"},null,1244872,"HEPES",22.985285681162026,"2M+Na|C13 isotope #1","xC13",null,"xNa+",0.17,0.19,849881.625,19,{"v":1.1061864884588772,"d":"1.11"},{"v":0.6320385286828774,"d":"0.632"},"H","pos",10,581459.875,765170.375,849881.625,774945.5,738645.3125,747457.1875,656053.5625,833570.625,698145.9375,774812.3125,0,0,null,19,"2M+Na|C13 isotope #1",null,null,379,0.1566555691011612]
[737.281248572631,21.347466837564998,{"$nulls":9},1244872,"HEPES",499.182388418555,"potential bp|C13 isotope #1","xC13",null,"xNa+",0.59,0.63,785265.8125,19,{"v":1.8500061309887783,"d":"1.85"},{"v":0.4594542452530691,"d":"0.459"},null,null,10,159752.46875,417489.25,785265.8125,470563.5,505122.34375,475817.03125,312661.53125,755239.1875,377552.1875,499260.9375,0,0,null,19,"potential bp|C13 isotope #1",null,null,380,0.45890829113750714]
[478.19248723808,21.340199991861834,"C19H26N8O7",2,"Ala-Asp-His-His",0.30000001192092896,0,"Peptide(tetra-)",0.07787258034526941,{"v":1.594174337595572,"d":"1.6"},1.0607415038416204,1244872,"HEPES",240.093627084004,"2-mer|N15 isotope #2","xS34",-4.7,"xNa+xC13",0.51,0.52,735453.5625,19,{"v":1.6851352049541493,"d":"1.69"},{"v":0.4518146896854335,"d":"0.452"},"H","pos",10,203524.25,439426.71875,643459.125,494611.09375,486699.8125,521971.71875,348005.75,735453.5625,386478.34375,453477.75,0,0,null,19,"2-mer|N15 isotope #2",null,1,381,0.4715254374749785]
[974.377190832023,21.342633463541667,{"$nulls":9},1244872,"HEPES",736.278330677947,"potential bp",null,"C38","xC13",0.79,0.83,734861.1875,19,{"v":2.2002446804732143,"d":"2.20"},{"v":0.5026395603722577,"d":"0.503"},null,null,10,87802.3984375,340019.59375,720967,346770.0625,424288.40625,405534.3125,206451.875,734861.1875,281490.9375,382059.28125,0,0,null,19,"potential bp",null,1,382,0.384553779644388]
[715.299214309057,21.347416585286332,{"$nulls":9},1244872,"HEPES",477.200354154981,"3-mer|C13 isotope #1","xC13",null,"xS34xCl37",0.65,0.73,683021.625,19,{"v":2.2202558323489345,"d":"2.22"},{"v":0.427581566114664,"d":"0.428"},null,null,10,102266.4765625,319912.46875,662470,386333.46875,452938.1875,398634.78125,254323.640625,683021.625,312453.65625,361331.59375,0,0,null,19,"3-mer|C13 isotope #1",null,null,383,0.5740738484230485]
[499.183175506569,21.342649739583333,"C26H29NO9",1,"13-Deoxycarminomycin",0.30000001192092896,0,"Biosynthesis of Polyketides and Nonribosomal Peptides",-2.1124333815859333,{"v":71.88727701007036,"d":"71.9"},null,1244872,"HEPES",261.08431535249304,"potential bp|C13 isotope #1","xNa+",null,"xNa+",0.39,0.47,675397,19,{"v":1.302269275836872,"d":"1.30"},{"v":0.5986340615478005,"d":"0.599"},"H","pos",10,260379.203125,519444.875,675397,522185.3125,540610.8125,540365.5625,368738.4375,646802.5,463937.78125,543074.25,0,0,null,19,"potential bp|C13 isotope #1",null,null,384,0.19234456427481855]
[520.161482102172,21.32825012207017,{"$nulls":6},3.5606418976645164,null,null,1244872,"HEPES",282.0626219480961,"potential bp","x2-mer","C17","xNa+xC13",0.13,0.29,601050.5625,19,{"v":1.0880974009140543,"d":"1.09"},{"v":0.7475128130919169,"d":"0.748"},null,null,10,381641.15625,577307.75,601050.5625,562103.0625,585206.25,567795.75,473509.1875,569920.625,507433.1875,595177.8125,0,0,null,19,"potential bp",null,1,385,0.0749993310531449]
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[781.562033182445,7.279884897867833,"C44H80NO8P",39,"[PC (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine",5,0,"Lipids: Glycerophospholipids",-0.1622616362702275,{"v":-3.02360690066178,"d":"-3.0"},-0.8531849779030736,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",-4.030967697416031,"779.55+H2",null,0.6,"xC13",0.02,0.14,17885082,26,{"v":0.8429117429005439,"d":"0.84"},{"v":0.1659405470269338,"d":"0.166"},"H","pos",10,{"v":17885082,"d":"1.79E+07"},{"v":16243096,"d":"1.62E+07"},{"v":13381785,"d":"1.34E+07"},{"v":14101733,"d":"1.41E+07"},{"v":10975624,"d":"1.10E+07"},{"v":13417723,"d":"1.34E+07"},{"v":14628957,"d":"1.46E+07"},{"v":14138085,"d":"1.41E+07"},{"v":14129945,"d":"1.41E+07"},{"v":16748980,"d":"1.67E+07"},0,0,null,26,"779.55+H2",null,1,519,4.892928408399358]
[829.562339289527,7.208711751302084,"C48H80NO8P",23,"[PC (18:2/22:6)] 1-(9Z,12Z-octadecadienoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine",5,0,"Lipids: Glycerophospholipids",0.21612548849654534,{"v":-4.040780915470811,"d":"-4.0"},null,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",43.969338409665966,"827.55+H2",null,-0.3,"xC13xNa+",0.09,0.27,15691885,26,{"v":0.8032575616941117,"d":"0.80"},{"v":0.4892600685112646,"d":"0.489"},"H","pos",10,{"v":15691885,"d":"1.57E+07"},{"v":10595875,"d":"1.06E+07"},{"v":11128715,"d":"1.11E+07"},{"v":10596672,"d":"1.06E+07"},9601216,{"v":11015732,"d":"1.10E+07"},9860127,{"v":11255715,"d":"1.13E+07"},8388460.5,{"v":10835920,"d":"1.08E+07"},0,0,null,26,"827.55+H2",null,1,520,0.47907639313613126]
[831.577349845243,7.2134617614746,"C48H82NO8P",22,"[PC (18:1/22:6)] 1-(11Z-octadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine",5,0,"Lipids: Glycerophospholipids",-0.553351413957446,{"v":-3.9722708458195872,"d":"-4.0"},null,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",45.98434896538197,"829.56+H2",null,-2.2,"xFAxNa+xC13",{"v":0.1,"d":"0.10"},0.15,15055434,26,{"v":0.920571071937641,"d":"0.92"},{"v":0.5921438195610265,"d":"0.592"},"H","pos",10,{"v":15055434,"d":"1.51E+07"},{"v":12250688,"d":"1.23E+07"},{"v":13874659,"d":"1.39E+07"},{"v":12403843,"d":"1.24E+07"},{"v":12425687,"d":"1.24E+07"},{"v":13787850,"d":"1.38E+07"},{"v":11663844,"d":"1.17E+07"},{"v":13473382,"d":"1.35E+07"},9742110,{"v":11977053,"d":"1.20E+07"},0,0,null,26,"829.56+H2",null,1,521,0.21111651015959468]
[783.577390729885,7.2751382446289,"C44H82NO8P",21,"PC(18:2(9Z,12Z)/18:1(9Z))",5,0,"Lipids: Glycerophospholipids",-0.5350714500238346,{"v":-3.090824501336602,"d":"-3.1"},null,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",-2.0156101499760553,"781.56+H2","-H2",-0.9,"x-H2OxC13",0.04,0.07,14508836,26,{"v":0.9718071460216672,"d":"0.97"},{"v":0.6893200884638813,"d":"0.689"},"H","pos",10,{"v":14508836,"d":"1.45E+07"},{"v":13100820,"d":"1.31E+07"},{"v":13692583,"d":"1.37E+07"},{"v":12890282,"d":"1.29E+07"},{"v":12573181,"d":"1.26E+07"},{"v":13378817,"d":"1.34E+07"},{"v":13821368,"d":"1.38E+07"},{"v":13009893,"d":"1.30E+07"},{"v":12688672,"d":"1.27E+07"},{"v":13170952,"d":"1.32E+07"},0,0,null,26,"781.56+H2",null,1,522,0.11471007347912787]
[834.596486401385,7.2134617614746,{"$nulls":9},1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",49.003485521524,"832.58+H2","xC13",null,"xNa+",0.06,0.14,14284567,26,{"v":0.8634817670799884,"d":"0.86"},{"v":0.375425329833023,"d":"0.375"},null,null,10,{"v":14284567,"d":"1.43E+07"},{"v":11768583,"d":"1.18E+07"},{"v":11535690,"d":"1.15E+07"},{"v":10390457,"d":"1.04E+07"},{"v":10128108,"d":"1.01E+07"},{"v":10814342,"d":"1.08E+07"},{"v":10800254,"d":"1.08E+07"},{"v":11696166,"d":"1.17E+07"},9800694,{"v":11713267,"d":"1.17E+07"},0,0,null,26,"832.58+H2",null,null,523,0.8867673527525625]
[837.62363766375,7.218196767171217,"C48H88NO8P",21,"[PC (18:0/22:4)] 1-octadecanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phosphocholine",5,0,"Lipids: Glycerophospholipids",-1.339903383576428,{"v":-3.9040669286052245,"d":"-3.9"},null,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",52.030636783888895,"839.64-H2",null,-2.4,"xC13",0.04,0.1,14256556,26,{"v":0.9160395320677495,"d":"0.92"},{"v":0.14372613145997387,"d":"0.144"},"H","pos",10,{"v":13669368,"d":"1.37E+07"},{"v":13004066,"d":"1.30E+07"},{"v":10078050,"d":"1.01E+07"},9346960,9546909,9618702,{"v":11874533,"d":"1.19E+07"},{"v":12559387,"d":"1.26E+07"},{"v":12312608,"d":"1.23E+07"},{"v":14256556,"d":"1.43E+07"},0,0,null,26,"839.64-H2",null,1,524,2.7507340068904056]
[786.596484860221,7.282261555989583,{"$nulls":9},1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",1.003483980359988,"788.61-H2","xC13",null,"x-H2O",0.08,0.17,13602192,26,{"v":1.0825523611563677,"d":"1.08"},{"v":0.38299700106811385,"d":"0.383"},null,null,10,9889418,{"v":10110761,"d":"1.01E+07"},{"v":13602192,"d":"1.36E+07"},{"v":11915645,"d":"1.19E+07"},{"v":12723978,"d":"1.27E+07"},{"v":12854653,"d":"1.29E+07"},{"v":10246850,"d":"1.02E+07"},{"v":11404391,"d":"1.14E+07"},8706388,{"v":11076109,"d":"1.11E+07"},0,0,null,26,"788.61-H2",null,null,525,0.9813585281148812]
[757.562511763541,7.313099975585933,"C42H80NO8P",34,"[PC (16:0/18:2)] 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",5,0,"Lipids: Glycerophospholipids",0.4643362084791833,{"v":-2.5556880808140767,"d":"-2.6"},null,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",-28.03048911632004,"755.55+H2","-C2H4",-0.1,"x-H2OxNa+xC13",0.06,0.24,13107266,26,{"v":1.0324223762551261,"d":"1.03"},{"v":0.6947425779503152,"d":"0.695"},"H","pos",10,{"v":12390426,"d":"1.24E+07"},{"v":11085799,"d":"1.11E+07"},{"v":12305431,"d":"1.23E+07"},{"v":11534041,"d":"1.15E+07"},{"v":10647085,"d":"1.06E+07"},{"v":12004851,"d":"1.20E+07"},{"v":11599799,"d":"1.16E+07"},{"v":12637581,"d":"1.26E+07"},9319216,{"v":13107266,"d":"1.31E+07"},0,0,null,26,"755.55+H2",null,1,526,0.10423676703512606]
[809.593291933405,7.2466766866048165,"C46H84NO8P",24,"[PC (18:1/20:3)] 1-(9Z-octadecenoyl)-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phosphocholine",0.30000001192092896,0,"Lipids: Glycerophospholipids",-0.20759381511263855,{"v":-3.495717062463146,"d":"-3.5"},null,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",24.000291053543947,"811.61-H2","xNH3->ACN",-0.6,"xC13",0.07,0.12,10796491,26,{"v":1.0636804935545208,"d":"1.06"},{"v":0.436719571836954,"d":"0.437"},"H","pos",10,9714487,9034080,9892184,9144322,9130789,8720708,9475541,{"v":10466944,"d":"1.05E+07"},9045316,{"v":10796491,"d":"1.08E+07"},0,0,null,26,"811.61-H2",null,1,527,0.4929475274963137]
[805.562142377634,7.225313415527333,"C46H80NO8P",28,"[PC (16:0/22:6)] 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine",5,0,"Lipids: Glycerophospholipids",-0.021875861114115797,{"v":-3.8017255262914977,"d":"-3.8"},null,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",19.969141497772966,"803.55+H2",null,1.6,"xC13",0.11,0.22,10289250,26,{"v":1.0752132469212587,"d":"1.08"},{"v":0.6151056705194891,"d":"0.615"},"H","pos",10,8372779,6931486.5,{"v":10289250,"d":"1.03E+07"},9081779,9640768,9679173,7571643,8883706,5511565,7569199,0,0,null,26,"803.55+H2",null,1,528,0.17439475348828162]
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[807.577514476134,7.239555053710933,"C46H82NO8P",29,"[PC (18:1/20:4)] 1-(9Z-octadecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine",5,0,"Lipids: Glycerophospholipids",-0.365938566394448,{"v":-3.5975269799981064,"d":"-3.6"},null,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",21.984513596272905,"805.56+H2",null,-0.9,"xC13",0.04,0.19,9710735,26,{"v":1.1194617997474106,"d":"1.12"},{"v":0.1698980924595094,"d":"0.170"},"H","pos",10,7557555.5,6927610.5,9710735,8364209,9001217,8732990,7863936,8351654,6147012.5,8099154,0,0,null,26,"805.56+H2",null,1,530,2.358885568129002]
[770.602292905417,7.25377990722655,"C55H78O2",1,"demethylmenaquinone-9",0.30000001192092896,0,0,2.7418958259174966,{"v":24.17746236661183,"d":"24.2"},null,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",-14.990707974444035,"768.59+H2","xC13",null,null,0.09,0.09,9561295,26,{"v":1.0249086507275547,"d":"1.02"},{"v":0.7966456860737016,"d":"0.797"},"H","pos",10,7845885,8684898,6852252,6234352.5,6974460,7129231,7917726.5,9024816,8927807,9561295,0,0,null,26,"768.59+H2",null,null,531,0.04393313813327102]
[836.612188617012,7.22294174194335,{"$nulls":9},1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",51.0191877371509,"838.63-H2","xC13",null,"xNa+",0.07,0.11,9146457,26,{"v":0.9621800058452746,"d":"0.96"},{"v":0.587174606877694,"d":"0.587"},null,null,10,8990016,8624212,8381242,7239391,7595010,7794937.5,8032494,8915564,7783433,9146457,0,0,null,26,"838.63-H2",null,null,532,0.24286899765798317]
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[830.565771626629,7.208711751302084,{"$nulls":9},1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",44.97277074676799,"827.55+H2|C13 isotope #1","xC13",null,null,{"v":0.1,"d":"0.10"},0.24,8240951,26,{"v":0.7828597803878091,"d":"0.78"},{"v":0.4061632690799162,"d":"0.406"},null,null,10,8240951,5869650,5887716.5,5654516,5140746,6006217,5125958.5,5920663.5,4342741,5391006.5,0,0,null,26,"827.55+H2|C13 isotope #1",null,null,534,0.7504820919330397]
[832.58126353235,7.218196767171217,{"$nulls":9},1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",46.98826265248897,"830.57+H2","xC13",null,"xNa+",0.08,0.15,7619354,26,{"v":0.9194414050952029,"d":"0.92"},{"v":0.5582029759111844,"d":"0.558"},null,null,10,7619354,6274793.5,7145184,6547701,6253190,6895910,6036160,6738694.5,4994898.5,6200449.5,0,0,null,26,"830.57+H2",null,null,535,0.2721860807926691]
[838.627551146376,7.2229300944010335,{"$nulls":9},1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",53.034550266515,"840.64-H2","xC13",null,null,0.04,0.14,7189684,26,{"v":0.909526653982979,"d":"0.91"},{"v":0.1350290635443394,"d":"0.135"},null,null,10,6826946.5,6688050.5,5178156,4830624.5,4843084,4774086.5,5976097.5,6316152.5,5932215,7189684,0,0,null,26,"840.64-H2",null,null,536,5.54033849384113]
[784.58103889755,7.2751382446289,{"$nulls":9},1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",-1.0119619823110497,"782.57+H2","xC13",null,null,0.07,0.09,6896760,26,{"v":1.0252230511518992,"d":"1.03"},{"v":0.7879023096758373,"d":"0.788"},null,null,10,6818461,5999675,6724728,6053022,6203017,6480655.5,6896760,6244688.5,6139773,6384484,0,0,null,26,"782.57+H2",null,null,537,0.04770456040857605]
[520.076331112664,7.23718170166015,"C26H20N2O6S2 ",1,"Bathocuproine disulfonic acid",6,"medium","Medium Component",0.05982326830248177,{"v":0,"d":"0.0"},null,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",-265.5166697671971,"fragment?",null,-0.2,"xC13",0.02,0.46,6152020,26,{"v":1.2362433802206843,"d":"1.24"},{"v":0.5991902704768417,"d":"0.599"},"H","pos",10,3138225.5,6152020,4707713,5655959,5400728.5,5416937,5814758,5670246.5,5979455.5,5799746.5,0,0,null,26,"fragment?",null,1,538,0.26455685798837253]
[758.565881638541,7.310731658935533,{"$nulls":9},1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",-27.027119241320065,"756.55+H2","xC13",null,"x-H2O",0.06,0.25,6049002.5,26,{"v":1.01620843734903,"d":"1.02"},{"v":0.8461087143142368,"d":"0.846"},null,null,10,5815976,5190976.5,5778486,5315317,4911897,5454638,5338216,5847142,4231657.5,6049002.5,0,0,null,26,"756.55+H2",null,null,539,0.024497421651681516]
[741.567435985571,7.26567494710285,"C42H80NO7P",9,"[PC (16:1/18:2)] 1-(1Z-hexadecenyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",5,0,"Lipids: Glycerophospholipids",0.26428563787934456,{"v":-3.225096836882109,"d":"-3.2"},null,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",-44.02556489429003,"739.55+H2","-C2H4O",-0.7,"xC13",0.11,0.14,5844013,26,{"v":1.0324067514183533,"d":"1.03"},{"v":0.7664951883589814,"d":"0.766"},"H","pos",10,4388820,4785904,3482972,3219372,3275995,3791516.75,4364927.5,5107119.5,4802526,5844013,0,0,null,26,"739.55+H2",null,1,540,0.062383831030553054]
[810.596900100572,7.23956837972005,{"$nulls":9},1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",25.00389922071099,"812.61-H2","xC13",null,null,0.08,0.14,5395687.5,26,{"v":1.0352261338455038,"d":"1.04"},{"v":0.6520794593645929,"d":"0.652"},null,null,10,4866903,4680440.5,5122579,4542206,4495123,4410232,4665500.5,5218159,4446565,5395687.5,0,0,null,26,"812.61-H2",null,null,541,0.16623832707280825]
[806.565427712984,7.225313415527333,{"$nulls":9},1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",20.972426833122995,"804.55+H2","xC13",null,null,0.13,0.2,5375977.5,26,{"v":1.0843099692455829,"d":"1.08"},{"v":0.6057710703638703,"d":"0.606"},null,null,10,4302522.5,3560331.75,5375977.5,4645265.5,4582771.5,5052846.5,3862567.25,4663204,2853424.75,3788424.75,0,0,null,26,"804.55+H2",null,null,542,0.18435748347725692]
[787.605512405848,7.279883270263666,{"$nulls":6},-4.567740654985168,null,null,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",2.0125115259869517,"double bond",{"$nulls":3},0.01,0.11,4973962,26,{"v":1.0378916681963286,"d":"1.04"},{"v":0.3453634930630345,"d":"0.345"},null,null,10,3708657.5,3536952.5,4973962,4251656,4798657.5,4487632,3739820,3780338.25,3719957,3628610.75,0,0,null,26,"double bond",null,null,543,1.2108971983732366]
[808.581149525882,7.23481674194335,{"$nulls":9},1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",22.98814864602093,"806.57+H2","xC13",null,null,0.11,0.13,4826488.5,26,{"v":1.1047495076330969,"d":"1.10"},{"v":0.40901485516796354,"d":"0.409"},null,null,10,3750031.25,3453057.5,4826488.5,4280987.5,4503783.5,4328095.5,3680731.75,4276877,3185560.25,3844740,0,0,null,26,"806.57+H2",null,null,544,0.6417073983344133]
[811.608396403091,7.263298238118483,"C46H86NO8P",21,"PC(16:1(9Z)/22:2(13Z,16Z))",5,0,"Lipids: Glycerophospholipids",-0.8792371847682059,{"v":-3.2588743312133817,"d":"-3.3"},-1.5445810791055803,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",26.015395523229927,"813.62-H2","C2H2",-1.3,"xC13",0.08,0.13,4457539.5,26,{"v":1.0897028892256673,"d":"1.09"},{"v":0.38250847489202694,"d":"0.383"},"H","pos",10,3890373.5,3785299,4450521.5,3943386.75,4457539.5,4335025,3939900,4424302.5,3196771.75,3838672.75,0,0,null,26,"813.62-H2",null,1,545,0.9647939366594414]
[743.583156670714,7.339213307698567,"C42H82NO7P",14,"1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphonocholine",5,0,"Lipids: Glycerophospholipids",0.3586294379728694,{"v":-2.1907891971578692,"d":"-2.2"},null,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",-42.009844209147104,"741.57+H2",null,1.4,"xC13",0.07,0.08,3919428.25,26,{"v":1.0502551746690234,"d":"1.05"},{"v":0.4941450939886689,"d":"0.494"},"H","pos",10,3213903.5,3168195.5,2446479.25,2207575.25,2376432.25,2238438,3192940.75,3509891.75,3481073.75,3919428.25,0,0,null,26,"741.57+H2",null,1,546,0.5015740092880224]
[759.577848900021,7.320213267008451,"C42H82NO8P",20,"[PC (16:0/18:1)] 1-hexadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine",0.30000001192092896,0,"Lipids: Glycerophospholipids",0.05121268743745683,{"v":-2.4560313536469223,"d":"-2.5"},null,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",-26.015151979840084,"fragment?|S34 isotope #2","xS34II",0.7,"xC13",0.03,0.13,3528459.75,26,{"v":1.0348457754686575,"d":"1.03"},{"v":0.5845241136387502,"d":"0.585"},"H","pos",10,2882884.75,2630229.75,3528459.75,2943970,3480372.5,2939712.75,2800774.25,2904449,2518378.5,2433538.75,0,0,null,26,"fragment?|S34 isotope #2",null,1,547,0.24741409191657152]
[767.583377290395,7.272766520182284,"C44H82NO7P",14,"PC(18:2(9Z,12Z)/P-18:1(11Z))",0.30000001192092896,0,"Lipids: Glycerophospholipids",0.6348374896315772,{"v":-3.124443486356013,"d":"-3.1"},null,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",-18.00962358946606,"765.57+H2","x-H2O",-0.2,"xC13",{"v":0.1,"d":"0.10"},0.24,3323804.75,26,{"v":1.1758579508755398,"d":"1.18"},{"v":0.47964767293459576,"d":"0.480"},"H","pos",10,2135545.25,3007239,2482474.5,2186997.25,2467148.5,2464023,2812259.5,3234924.25,2915895.25,3323804.75,0,0,null,26,"765.57+H2",null,1,548,0.43577111928126505]
[839.63763100389,7.2242073906792506,{"$nulls":6},-3.3097455492997976,null,null,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",54.04463012402891,"837.62+H2","C4H6","C42","xC13",0.04,1.41,3019483.5,26,{"v":1.9107294728581432,"d":"1.91"},{"v":0.5295102788187027,"d":"0.530"},null,null,9,0,2936870.75,2630415.75,2486502.75,2802710,2553616.5,2732491.5,2879074,2749999.5,3019483.5,0,0,null,26,"837.62+H2",null,1,549,0.41368355115828664]
[773.619891659507,7.308356628417966,{"$nulls":9},1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",-11.973109220354104,"770.60+H2|C13 isotope #1","xC13","C15","xC13",0.06,0.18,2920452.25,26,{"v":1.0619685327339345,"d":"1.06"},{"v":0.40126420998642953,"d":"0.401"},null,null,10,2403812.25,2313582,2920452.25,2252631.5,2716927.25,2291501,2392436.75,2617287.5,2455891.5,2622284.5,0,0,null,26,"770.60+H2|C13 isotope #1",null,1,550,0.7279196239660436]
[742.570809072725,7.270388234456367,{"$nulls":9},1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",-43.022191807136096,"739.55+H2|C13 isotope #1","xC13",null,null,0.08,0.15,2661436.75,26,{"v":0.9999458555663062,"d":"1.00"},{"v":0.9994622168243971,"d":"0.999"},null,null,10,2052893.125,2227325.25,1624836.875,1616731.75,1512010.25,1860515,2017321.125,2262665.5,2193802.25,2661436.75,0,0,null,26,"739.55+H2|C13 isotope #1",null,null,551,2.9633529295695415e-07]
[853.56109802156,7.197790809913917,"C50H80NO8P",8,"[PC (20:5/22:5)] 1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phosphocholine",0.1,0,"Lipids: Glycerophospholipids",-1.244172351673664,{"v":-4.198638138661015,"d":"-4.2"},null,12448,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",67.96809714169899,"potential bp","xNa+",-2.7,"xC13",0.34,1.41,2327104.5,26,{"v":0.9894123600793276,"d":"0.99"},{"v":0.9866529292387038,"d":"0.987"},"H","pos",9,1602700.75,557831.5,2047863.75,1822285.625,2327104.5,2151994.25,814881.0625,1322776.25,0,793475.625,0,0,null,26,"potential bp",null,1,552,0.0001938427692690189]
[812.612491047184,7.258551635742183,{"$nulls":9},1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",27.019490167322942,"814.63-H2","xC13",null,null,0.04,0.1,2197597.5,26,{"v":1.1036318716658975,"d":"1.10"},{"v":0.13283073879468069,"d":"0.133"},null,null,10,1828360.25,1914682.25,2119903,1955652.375,2197597.5,2148275.25,2005214.25,2125726.75,1685452.625,1934848.875,0,0,null,26,"814.63-H2",null,null,553,3.423593987929198]
[755.547063579649,7.313100026448566,"C42H78NO8P",17,"[PC (16:0/18:3)] 1-hexadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine",5,0,"Lipids: Glycerophospholipids",0.7326877190156568,{"v":-2.5556873675389498,"d":"-2.6"},null,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",-30.045937300212017,"757.56-H2",null,-1.5,"xNa+xC13",0.02,0.25,1920236.75,26,{"v":0.9183782534909933,"d":"0.92"},{"v":0.6701963830629616,"d":"0.670"},"H","pos",10,1920236.75,1439005.875,1625100.375,1675447.375,1471364.75,1577372.5,1521982,1563073.375,1042766.0625,1490050.125,0,0,null,26,"757.56-H2",null,1,554,0.16113969717213425]
[788.612125239807,7.277508290608717,{"$nulls":9},1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",3.0191243599459767,"786.60+H2",null,"C22","xC13",0.01,0.27,1870693.625,26,{"v":1.3460184802247759,"d":"1.35"},{"v":0.3203904998176925,"d":"0.320"},null,null,10,865137.25,1274149.5,1850679.875,1530030.625,1870693.625,1608473,1452795.375,1426724.125,1564368,1230605.25,0,0,null,26,"786.60+H2",null,1,555,1.6310714426323203]
[744.586796161777,7.336836598714184,{"$nulls":9},1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",-41.006204718084064,"742.57+H2","xC13",null,null,0.05,0.11,1865531.875,26,{"v":1.1143964420154344,"d":"1.11"},{"v":0.2104690001421083,"d":"0.210"},null,null,10,1479849.875,1471146.625,1208825.875,1032042.5625,1060586.875,988431.4375,1585866,1702714,1613866.875,1865531.875,0,0,null,26,"742.57+H2",null,null,556,4.150373133727349]
[521.079727607408,7.237196706136066,"C14H25N3O14P2",1,"4-(Cytidine 5'-diphospho)-2-C-methyl-D-erythritol",0.30000001192092896,"TBR","Lipid Metabolism",-2.7872674119611287,{"v":0,"d":"0.0"},null,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",-264.51327327245303,"fragment?|C13 isotope #1","xC13",null,null,0.07,0.53,1745540.625,26,{"v":1.2545770580284106,"d":"1.25"},{"v":0.6194257774739068,"d":"0.619"},"H","pos",10,791540.5625,1740868.75,1357440.25,1574105,1570596.75,1403452.625,1667431.75,1509670.875,1745540.625,1735676.75,0,0,null,26,"fragment?|C13 isotope #1",null,null,557,0.2243946964410323]
[856.580672531932,7.1992034403483,{"$nulls":9},1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",70.98767165207096,"potential bp","xNa+",null,"xNa+",0.29,0.64,1695205.5,26,{"v":0.9477542561881231,"d":"0.95"},{"v":0.9292664520026179,"d":"0.929"},null,null,10,1118813.625,419936.71875,1427968.5,1266688.625,1695205.5,1449732.875,579263.1875,879094,323710.75,628415.0625,0,0,null,26,"potential bp",null,null,558,0.005587716452113168]
[760.582158246695,7.315466613769517,{"$nulls":9},1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",-25.01084263316602,"761.59-H2|C13 isotope #1","xC13",null,null,0.07,0.08,1654316.125,26,{"v":1.0647840756080487,"d":"1.06"},{"v":0.4772980572435953,"d":"0.477"},null,null,10,1303845.25,1165442.125,1485838.625,1435297.375,1654316.125,1467580.875,1254154.375,1375103.5,1109629.875,1080294.75,0,0,null,26,"761.59-H2|C13 isotope #1",null,null,559,0.37873657823934553]
[779.546699638724,7.28225494384765,"C44H78NO8P",23,"[PC (16:1/20:4)] 1-(9Z-hexadecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine",0.30000001192092896,0,"Lipids: Glycerophospholipids",0.24326800463702347,{"v":-2.99007735696359,"d":"-3.0"},null,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",-6.04630124113703,"777.53+H2","xNa+",5.4,"xC13",0.11,0.13,1641189.75,26,{"v":0.8461475495969962,"d":"0.85"},{"v":0.2101714872462262,"d":"0.210"},"H","pos",10,1641189.75,1501553.5,1139522.875,1364984.25,896776.25,1052281.75,1433197.875,1226026.625,1288424,1351072.25,0,0,null,26,"777.53+H2",null,1,560,1.872773865354298]
[768.586544866886,7.263298288981117,{"$nulls":9},1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",-17.006456012975036,"765.57+H2|C13 isotope #1","x-H2O",null,null,0.12,0.19,1602254.125,26,{"v":1.1999020500402833,"d":"1.20"},{"v":0.36410609473000555,"d":"0.364"},null,null,10,1067183.25,1400658.5,1215032.25,1030732.9375,1137147.5,1226237.875,1358914.25,1602254.125,1375693.125,1460928.25,0,0,null,26,"765.57+H2|C13 isotope #1",null,null,561,0.7140332880918827]
[859.608494475546,7.20158009847005,"C50H86NO8P",12,"PC(20:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",5,0,"Lipids: Glycerophospholipids",-0.7393179433573138,{"v":-4.143811461506184,"d":"-4.1"},null,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",74.01549359568492,"861.62-H2","C6H2",0.4,"xC13",0.18,0.36,1539767.25,26,{"v":0.9254883490250475,"d":"0.93"},{"v":0.8240376813427219,"d":"0.824"},"H","pos",10,1285014.75,763027.375,1512613.5,1186891.75,1539767.25,1433575.625,829269.25,1066169.875,556655.625,906243.3125,0,0,null,26,"861.62-H2",null,1,562,0.03543547038873398]
[840.643028691048,7.253818308512367,{"$nulls":9},1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",55.050027811186965,"838.63+H2","xC13","C27","xC13",0.08,0.09,1387413.625,26,{"v":0.9791352693683538,"d":"0.98"},{"v":0.774814076241079,"d":"0.775"},null,null,10,1323222.75,1356562.625,1282802.625,1128329,1306445,1161324.625,1236458.75,1387413.625,1209653.25,1262726,0,0,null,26,"838.63+H2",null,1,563,0.06540595487314778]
[755.582981035171,7.256161600748683,"C43H82NO7P",8,"PE(20:1(11Z)/P-18:1(11Z))",5,0,"Lipids: Glycerophospholipids",0.12048336742186709,{"v":17.31165414809772,"d":"17.3"},null,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",-30.010019844690078,"fragment?","-CH2O",-0.5,"xK+xC13",0.11,0.14,1234648.625,26,{"v":1.1178068611250773,"d":"1.12"},{"v":0.47413198572771764,"d":"0.474"},"H","pos",10,910194.75,1116528.25,862455.3125,779221.6875,851557.5625,955570.8125,1044325.625,1221159.25,1085320,1234648.625,0,0,null,26,"fragment?",null,1,564,0.3859995914847064]
[813.623715156319,7.275173288981117,"C46H88NO8P",22,"[PC (18:0/20:2)] 1-octadecanoyl-2-(11Z,14Z-eicosadienoyl)-sn-glycero-3-phosphocholine",5,0,"Lipids: Glycerophospholipids",-1.2841837323501635,{"v":-3.0903279150670224,"d":"-3.1"},null,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",28.030714276457957,"815.64-H2","C2H4",0.8,"x-H2OxC13",0.15,0.15,1199277.5,26,{"v":1.1643660783841288,"d":"1.16"},{"v":0.3984958941855502,"d":"0.398"},"H","pos",10,878111.875,968272.75,1199277.5,1015303.625,1188553.25,1034284.3125,959312.5,1190555.125,880097.0625,981648.5,0,0,null,26,"815.64-H2",null,1,565,0.7475547015740945]
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[803.546361396312,7.225310109456367,"C46H78NO8P",18,"[PC (16:1/22:6)] 1-(9Z-hexadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine",5,0,"Lipids: Glycerophospholipids",-0.1849347687287381,{"v":-3.8017730226433244,"d":"-3.8"},null,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",17.95336051645097,"805.56-H2",null,1.3,"xC13",0.06,0.36,1004030.8125,26,{"v":1.1355192139631913,"d":"1.14"},{"v":0.5544615564822737,"d":"0.554"},"H","pos",10,648411.75,466936.78125,1004030.8125,837226.75,780419.625,959342.5,607992.5625,658507.125,333467.25,562213.4375,0,0,null,26,"805.56-H2",null,1,568,0.32192117626713074]
[821.593729918928,7.227698415120433,"C47H84NO8P",20,"PE(18:4(6Z,9Z,12Z,15Z)/24:1(15Z))",5,0,"Lipids: Glycerophospholipids",0.3285310084914515,{"v":16.986021615844862,"d":"17.0"},null,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",36.00072903906698,"819.58+H2",null,6.9,"xC13",0.01,0.11,985424.25,26,{"v":1.0414759997168244,"d":"1.04"},{"v":0.5728652087476296,"d":"0.573"},"H","pos",10,904576.25,814321.4375,985424.25,930002.5,938483.625,921985.0625,887183.0625,903007.625,820729.9375,954486.4375,0,0,null,26,"819.58+H2",null,1,569,0.3026727736028829]
[797.629163087884,7.253789978027333,"C46H88NO7P",8,"PC(20:1(11Z)/P-18:1(11Z))",5,0,"Lipids: Glycerophospholipids",-0.8235801866437893,{"v":-3.394225952480962,"d":"-3.4"},null,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",12.036162208022915,"795.61+H2",null,0.6,"xC13",{"v":0,"d":"0.00"},0.24,944107.8125,26,{"v":1.0016826374254915,"d":"1.00"},{"v":0.9935593510514578,"d":"0.994"},"H","pos",10,674853.5625,944107.8125,695116.5625,588219.125,690140.25,727876.4375,810614.4375,811071.0625,917367.75,852343.6875,0,0,null,26,"795.61+H2",null,1,570,5.1179693991168615e-05]
[756.550430728764,7.308356628417966,{"$nulls":9},1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",-29.04257015109704,"758.57-H2","xC13",null,"xNa+",0.07,0.18,858069.125,26,{"v":0.9342457861212867,"d":"0.93"},{"v":0.6170468987634141,"d":"0.617"},null,null,10,858069.125,708847.5625,693258.375,732890.1875,617823.3125,681819.1875,697329.625,766555.6875,536623.5625,693243.0625,0,0,null,26,"758.57-H2",null,null,571,0.19615170069913967]
[860.612405622337,7.203948415120434,{"$nulls":9},1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",75.0194047424759,"861.62-H2|C13 isotope #1","xC13",null,null,0.07,0.34,853432.5625,26,{"v":0.9916882951492654,"d":"0.99"},{"v":0.9780414878331088,"d":"0.978"},null,null,10,672284.5625,412319.1875,853432.5625,566253.4375,809651.125,837057.25,512190.84375,563398,308153.65625,492625.75,0,0,null,26,"861.62-H2|C13 isotope #1",null,null,572,0.0005788013432527792]
[861.624064842981,7.208701731363917,"C50H88NO8P",14,"[PC (20:0/22:6)] 1-eicosanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine",5,0,"Lipids: Glycerophospholipids",-0.8067978675325704,{"v":-4.040925529886899,"d":"-4.0"},null,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",76.03106396312,"859.61+H2",null,null,"xCl",0.04,0.33,795795.0625,26,{"v":0.9192473084212425,"d":"0.92"},{"v":0.7883216749917942,"d":"0.788"},"H","pos",10,795795.0625,494351.5625,572323.5,534661.25,618425.5,549483.8125,574334.5,611629.3125,463508.09375,534702.0625,0,0,null,26,"859.61+H2",null,null,573,0.05882379072307364]
[827.546771156807,7.218196767171217,"C48H78NO8P",12,"PC(18:3(6Z,9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",5,0,"Lipids: Glycerophospholipids",0.3155796125922561,{"v":-3.9040669286052245,"d":"-3.9"},null,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",41.95377027694599,"829.56-H2",null,-1.8,"xC13",0.06,0.28,714622.125,26,{"v":0.7000577989733304,"d":"0.70"},{"v":0.15778047504887563,"d":"0.158"},"H","pos",10,714622.125,596279.1875,434021.96875,437514.34375,338129.25,441856.25,438877.5625,478829.125,381268.8125,568551.4375,0,0,null,26,"829.56-H2",null,1,574,4.9548185119088375]
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[824.612854992018,7.2443000284830665,{"$nulls":9},1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",39.01985411215696,"825.62-H2|C13 isotope #1","xC13",null,null,0.14,0.26,641753.625,26,{"v":0.8805907811288027,"d":"0.88"},{"v":0.37792714709711583,"d":"0.378"},null,null,10,477975.75,507190.28125,463686.28125,450898.34375,361652.3125,404700.1875,391889.5,475638.625,445615.5,641753.625,0,0,null,26,"825.62-H2|C13 isotope #1",null,null,576,0.8794944065846025]
[713.535995739629,7.248961639404284,"C40H76NO7P",5,"PC(14:1(9Z)/P-18:1(11Z))",0.30000001192092896,0,"Lipids: Glycerophospholipids",0.07811747931473363,{"v":-3.4630940689644274,"d":"-3.5"},null,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",-72.05700514023204,"fragment?","x-H2O",null,null,0.08,0.08,616557.0625,26,{"v":1.027871647848691,"d":"1.03"},{"v":0.7387343378377511,"d":"0.739"},"H","pos",10,525600.125,485780.46875,364705.8125,333794.9375,411331.3125,391322.34375,489694.5625,549874.875,553202.5,616557.0625,0,0,null,26,"fragment?",null,null,577,0.07629815079838925]
[777.530924434574,7.249048309326167,"C44H76NO8P",19,"[PC (18:3/18:3)] 1,2-di-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine",0.30000001192092896,0,"Lipids: Glycerophospholipids",0.09573198800167854,{"v":-3.461857059925712,"d":"-3.5"},-0.6116350104606587,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",-8.062076445287062,"779.55-H2","xNa+",8.5,"xC13",{"v":0.1,"d":"0.10"},0.13,616281.4375,26,{"v":0.8173143064826263,"d":"0.82"},{"v":0.2554900120940703,"d":"0.255"},"H","pos",10,616281.4375,513013,421995.71875,415023.875,349019.34375,403120.65625,493619.9375,429368.5625,390448.21875,412701.15625,0,0,null,26,"779.55-H2",null,1,578,1.4386285331512851]
[814.628497604893,7.2822649637858,{"$nulls":9},1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",29.035496725031976,"815.64-H2|C13 isotope #1","xC13",null,"x-H2O",{"v":0.1,"d":"0.10"},0.17,615886.9375,26,{"v":1.1864430948764557,"d":"1.19"},{"v":0.25526289865090696,"d":"0.255"},null,null,10,435389.625,443832.0625,615886.9375,486781.78125,614181,539570.3125,486230.8125,556915.6875,457395.96875,467503.34375,0,0,null,26,"815.64-H2|C13 isotope #1",null,null,579,2.6512752260561214]
[820.581618754743,7.220571746826167,{"$nulls":9},1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",34.988617874881925,"822.60-H2","xC13",null,null,0.09,0.25,610803.9375,26,{"v":1.0730207896931585,"d":"1.07"},{"v":0.5393611380917225,"d":"0.539"},null,null,10,485645.5625,422362.96875,610803.9375,463576.5625,495645.5625,565268.4375,454925.15625,519386.875,298483.34375,423595.09375,0,0,null,26,"822.60-H2",null,null,580,0.2693721930064963]
[822.597454352081,7.23243006388345,{"$nulls":9},1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",37.00445347221989,"820.58+H2","xC13",null,null,0.11,0.15,577577.875,26,{"v":0.9773574513756776,"d":"0.98"},{"v":0.8773781166272959,"d":"0.877"},null,null,10,549185.1875,446124.3125,526181.25,472335.3125,577577.875,470279.125,448789.8125,523983.34375,391603.4375,450876.03125,0,0,null,26,"820.58+H2",null,null,581,0.015602694933302194]
[756.586558740482,7.258550008138017,{"$nulls":9},1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",-29.006442139379033,"fragment?|C13 isotope #1","xC13",null,null,0.02,0.04,577257.875,26,{"v":0.9585157299701748,"d":"0.96"},{"v":0.1113377702591517,"d":"0.111"},null,null,10,484998.15625,474863.40625,386084,407465.28125,438722.5625,455850.84375,454820.28125,465222.125,577257.875,556061.875,0,0,null,26,"fragment?|C13 isotope #1",null,null,582,3.75883989743033]
[804.549726736647,7.226816700122967,{"$nulls":9},12448,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",18.956725856785965,"806.57-H2","xNa+",null,null,{"v":0.1,"d":"0.10"},1.41,521436.75,26,{"v":1.2395877879378554,"d":"1.24"},{"v":0.3641329136206078,"d":"0.364"},null,null,9,292826.25,209199.9375,483919.375,418978.3125,423417.78125,521436.75,333580.5625,288724.96875,0,242858.046875,0,0,null,26,"806.57-H2",null,null,583,0.8032483588316273]
[739.551721050401,7.260926615397134,"C42H78NO7P",7,"PC(18:3(6Z,9Z,12Z)/P-16:0)",0.30000001192092896,0,"Lipids: Glycerophospholipids",0.17720251405781995,{"v":-3.2926015819509873,"d":"-3.3"},null,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",-46.041279829459995,"741.57-H2","x-H2O",-5.1,"xC13",{"v":0.1,"d":"0.10"},0.1,490212,26,{"v":0.971066966609005,"d":"0.97"},{"v":0.7601684276205216,"d":"0.760"},"H","pos",10,435342.75,461774.125,303079.34375,326320.90625,317017.875,344894.6875,403359.65625,467800.90625,468562.1875,490212,0,0,null,26,"741.57-H2",null,1,584,0.06943821551923764]
[798.632682646364,7.237188313802083,{"$nulls":9},1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",13.039681766502895,"795.61+H2|C13 isotope #1","xC13",null,null,0.07,0.19,483670.25,26,{"v":1.0046658059138505,"d":"1.00"},{"v":0.978736464614783,"d":"0.979"},null,null,10,335456.78125,441358.375,311284.78125,341457.78125,391118.3125,351640.59375,410625.625,369814,483670.25,415453.78125,0,0,null,26,"795.61+H2|C13 isotope #1",null,null,585,0.0005099387729068152]
[789.61538429409,7.25321112738715,{"$nulls":9},1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",4.022383414228898,"786.60+H2|C13 isotope #1","xC13",null,null,0.06,1.41,460849.75,26,{"v":1.9699655048196776,"d":"1.97"},{"v":0.5091272533523529,"d":"0.509"},null,null,9,0,366346.46875,453409.09375,361493.6875,423919.40625,460849.75,346679.8125,375010.09375,385970.90625,336730.625,0,0,null,26,"786.60+H2|C13 isotope #1",null,null,586,0.4676200655921588]
[522.070294952455,7.249036610921217,{"$nulls":9},1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",-263.52270592740604,"fragment?|N15 isotope #2","xN15II",null,null,0.16,0.53,439783.96875,26,{"v":1.2140009901688285,"d":"1.21"},{"v":0.6723000030760216,"d":"0.672"},null,null,10,199027.546875,439783.96875,402290.4375,423880.96875,380770.1875,381365.625,431056.53125,344461.28125,375863.8125,419594.8125,0,0,null,26,"fragment?|N15 isotope #2",null,null,587,0.14274311582016336]
[761.590447461458,7.292709181043834,{"$nulls":6},-3.955573019319346,null,null,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",-24.002553418403068,"759.58+H2",{"$nulls":3},{"v":0,"d":"0.00"},1.41,437192.28125,26,{"v":2.029807337015197,"d":"2.03"},{"v":0.49065113592728693,"d":"0.491"},null,null,9,0,328819,412216,252708.9375,437192.28125,353121.21875,334183.84375,333255.375,313552.875,304847.34375,0,0,null,26,"759.58+H2",null,null,588,0.530247348032702]
[841.647277383136,7.256156667073567,{"$nulls":9},1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",56.05427650327499,"838.63+H2|C13 isotope #1","xC13",null,null,0.05,0.11,408286.5625,26,{"v":0.9649085654800097,"d":"0.96"},{"v":0.669382376639953,"d":"0.669"},null,null,10,408286.5625,362457.96875,333149.71875,341065.59375,314145.625,366994.65625,359135.90625,384562.09375,313327.53125,362115.3125,0,0,null,26,"838.63+H2|C13 isotope #1",null,null,589,0.1331600222273542]
[778.534373122938,7.253803253173817,{"$nulls":9},1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",-7.0586277569231015,"779.55-H2|C13 isotope #1","xNa+",null,null,0.18,0.23,350512.25,26,{"v":0.7129908864319687,"d":"0.71"},{"v":0.29228980503672347,"d":"0.292"},null,null,10,350512.25,253165.28125,180473.78125,216805.78125,203693.96875,217479.46875,242197.453125,188219.125,204885.78125,188169.390625,0,0,null,26,"779.55-H2|C13 isotope #1",null,null,590,1.2114259246711585]
[825.624632816094,7.2561533101399665,"C47H88NO8P",14,"PE(18:2(9Z,12Z)/24:1(15Z))",5,0,"Lipids: Glycerophospholipids",-0.15404565384909732,{"v":17.311559671493985,"d":"17.3"},null,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",40.031631936233,"823.61+H2",{"$nulls":3},0.15,0.27,350406.28125,26,{"v":0.9859868193397847,"d":"0.99"},{"v":0.916382298743961,"d":"0.916"},"H","pos",10,307192.5,331380.40625,350406.28125,236511.375,298824.5625,276381.625,348011.90625,281612.5625,289369.21875,324843.4375,0,0,null,26,"823.61+H2",null,null,591,0.00801718999113444]
[116.047303174215,7.211078338623034,"C5H8O3",8,"3-Methyl-2-oxobutanoic acid",6,"Trypanocyc_TBR","Amino Acid Metabolism",-0.4035058533582272,{"v":-13.112485492174637,"d":"-13.1"},null,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",-669.545697705646,"fragment?",{"$nulls":3},0.05,0.41,321023.90625,26,{"v":0.7759805179271199,"d":"0.78"},{"v":0.5823284885530484,"d":"0.582"},"H","pos",10,321023.90625,176157.53125,155238.640625,173581.640625,208665.265625,167386.5,186544.34375,199258.765625,215571.109375,243691.078125,0,0,null,26,"fragment?",null,null,592,0.29329433202731076]
[815.63964473601,7.310721689860017,"C46H90NO8P",23,"[PC (14:0/24:1)] 1-tetradecanoyl-2-(15Z-tetracosenoyl)-sn-glycero-3-phosphocholine",5,0,"Lipids: Glycerophospholipids",-0.9382369737337727,{"v":-2.5890509606255727,"d":"-2.6"},null,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",30.04664385614899,"813.62+H2",{"$nulls":3},{"v":0.1,"d":"0.10"},0.18,309714.53125,26,{"v":1.2963551487960758,"d":"1.30"},{"v":0.2060003010284795,"d":"0.206"},"H","pos",10,187787.125,241349.90625,287101.375,239793.09375,262237.5,309714.53125,259260.59375,297053.40625,218275.640625,214044.671875,0,0,null,26,"813.62+H2",null,null,593,1.8818910739230073]
[765.567784988586,7.26090998331705,"C44H80NO7P",15,"[PC (P-16:0/20:4)] 1-(1Z-hexadecenyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine",0.30000001192092896,0,"Lipids: Glycerophospholipids",0.7118755317392053,{"v":-3.2928381873937664,"d":"-3.3"},null,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",-20.025215891275025,"767.58-H2","x-H2O",null,null,0.02,0.21,299924.40625,26,{"v":1.0697697486509075,"d":"1.07"},{"v":0.714582868801533,"d":"0.715"},"H","pos",10,180326.625,241519.4375,188495.828125,188522.6875,220263.421875,202790.953125,228778.046875,222500.109375,242250.53125,299924.40625,0,0,null,26,"767.58-H2",null,null,594,0.11446278661140705]
[716.555458124182,7.303533274332667,{"$nulls":6},3.109502670179877,null,null,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",-69.03754275567906,"fragment?","xC13",null,null,0.01,0.44,293175.21875,26,{"v":1.3683670155517358,"d":"1.37"},{"v":0.4474653426083127,"d":"0.447"},null,null,10,135365.140625,258339.90625,275419.9375,153797.828125,229639.4375,183228.296875,266710.03125,272022.96875,274451.3125,293175.21875,0,0,null,26,"fragment?",null,null,595,0.6941152078019384]
[522.085708707686,7.237181650797516,{"$nulls":9},1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",-263.5072921721751,"fragment?",{"$nulls":3},{"v":0.2,"d":"0.20"},0.59,220170.6875,26,{"v":1.1189807790853752,"d":"1.12"},{"v":0.8257068518570441,"d":"0.826"},null,null,10,90887.3671875,220170.6875,101088.0703125,201502.046875,137335.15625,161643.546875,198917.25,149150.734375,182431.6875,219811.359375,0,0,null,26,"fragment?",null,null,596,0.03568712539949515]
[287.282584758942,9.169163411458333,"C17H37NO2",1,"[SP (17:0)] heptadecasphinganine",7,0,"Lipids: Sphingolipids",0.538699641384254,{"v":10.693756118673466,"d":"10.7"},null,1244872,"[SP (17:0)] heptadecasphinganine",0,"bp",null,-0.3,"xC13xFA",0.69,0.69,28054274,27,{"v":0.9523506642465124,"d":"0.95"},{"v":0.9461352071182797,"d":"0.946"},"H","pos",10,{"v":28054274,"d":"2.81E+07"},{"v":11467725,"d":"1.15E+07"},{"v":20625934,"d":"2.06E+07"},{"v":21503252,"d":"2.15E+07"},{"v":23656556,"d":"2.37E+07"},{"v":16886544,"d":"1.69E+07"},{"v":27943622,"d":"2.79E+07"},9695180,{"v":22986740,"d":"2.30E+07"},{"v":16995974,"d":"1.70E+07"},0,0,null,27,"bp",null,1,597,0.002915900936138258]
[288.285863427805,9.159646708170566,{"$nulls":9},1244872,"[SP (17:0)] heptadecasphinganine",1.003278668863004,"bp|C13 isotope #1","xC13","C7","xC13xFA",0.67,0.67,5159880.5,27,{"v":0.9528891966945098,"d":"0.95"},{"v":0.946733063322459,"d":"0.947"},null,null,10,5159880.5,2040912.125,3697622,4115658.5,4242235.5,3047918.75,5049992.5,1811565,4191311.25,3128607,0,0,null,27,"bp|C13 isotope #1",null,1,598,0.0028463598147696967]
[243.256394935456,9.123945007324217,{"$nulls":9},1244872,"[SP (17:0)] heptadecasphinganine",-44.02618982348599,"fragment?","x-FA","C17","xC13",0.61,0.61,1878359.125,27,{"v":1.062348093065171,"d":"1.06"},{"v":0.918512647815452,"d":"0.919"},null,null,10,1549741.625,923143.75,1310944.625,1482104.375,1587557.5,1223129.5,1878359.125,748705.9375,1618300.5,885379.6875,0,0,null,27,"fragment?",null,1,599,0.007122547144724053]
[289.289155121877,9.178695068359366,{"$nulls":9},1244872,"[SP (17:0)] heptadecasphinganine",2.0065703629350082,"bp|C13 isotope #2","xC13",null,null,0.77,0.77,417030.21875,27,{"v":1.0171948100706356,"d":"1.02"},{"v":0.982787214959909,"d":"0.983"},null,null,10,381618.75,150258.671875,315116.625,297958.5625,337495.28125,272519.03125,417030.21875,123992.734375,291452.5,246465.921875,0,0,null,27,"bp|C13 isotope #2",null,null,600,0.00030000599018636844]
[331.308787862856,9.188211873372383,{"$nulls":9},1244872,"[SP (17:0)] heptadecasphinganine",44.026203103913986,"potential bp","C2H4O",null,null,0.76,0.76,365979.625,27,{"v":0.8720317192072146,"d":"0.87"},{"v":0.8482251540764238,"d":"0.848"},null,null,10,365979.625,176345.5625,262718.875,296419.1875,326087.75,198168.34375,363195.28125,109729.484375,315636.84375,223107.4375,0,0,null,27,"potential bp",null,null,601,0.024032588570669377]
[244.259654542406,9.10246002197265,{"$nulls":9},1244872,"[SP (17:0)] heptadecasphinganine",-43.022930216536,"fragment?|C13 isotope #1","x-FA",null,null,{"v":0.7,"d":"0.70"},0.7,340962.40625,27,{"v":1.1471624961687479,"d":"1.15"},{"v":0.845847780522883,"d":"0.846"},null,null,10,258654.015625,138980.359375,213689.890625,234918.1875,268326.3125,190070.203125,340962.40625,115188.8359375,248331.671875,117769.03125,0,0,null,27,"fragment?|C13 isotope #1",null,null,602,0.026220982453458292]
[185.214388193611,9.190605163574217,{"$nulls":9},1244872,"[SP (17:0)] heptadecasphinganine",-102.068196565331,"fragment?","-C5H10O2",null,null,0.05,0.2,180766.515625,27,{"v":1.420247050305445,"d":"1.42"},{"v":0.06646523455012247,"d":"0.066"},null,null,10,107661.453125,108822.1640625,140184.046875,163126.890625,154788.71875,180766.515625,158730.0625,148730.15625,172640.515625,129064.3515625,0,0,"CONTAMINANTDB_0064",27,"fragment?",null,null,603,40.83433526645412]
[225.944363744218,19.394166564941333,{"$nulls":6},3.46876073226715,null,null,1244872,null,0,"bp",{"$nulls":3},0.04,0.06,25288040,28,{"v":0.9928968901800972,"d":"0.99"},{"v":0.9055686254628754,"d":"0.906"},null,null,10,{"v":25288040,"d":"2.53E+07"},{"v":23131034,"d":"2.31E+07"},{"v":22770406,"d":"2.28E+07"},{"v":23037652,"d":"2.30E+07"},{"v":22771692,"d":"2.28E+07"},{"v":21816046,"d":"2.18E+07"},{"v":24661768,"d":"2.47E+07"},{"v":23413380,"d":"2.34E+07"},{"v":23859722,"d":"2.39E+07"},{"v":23284002,"d":"2.33E+07"},1260661.125,1253446,null,28,"bp",null,1,604,0.009522000065828937]
[361.919218683994,19.397083197699498,{"$nulls":9},1244872,null,135.974854939776,"potential bp",null,"C6","xC13",0.05,0.06,8241237,28,{"v":0.9707577761143249,"d":"0.97"},{"v":0.6258709586101525,"d":"0.626"},null,null,10,8241237,7603984,8098814,7526115.5,7433534,7325055.5,7935850.5,7446021,7672405,7523597,177449.84375,165906.203125,null,28,"potential bp",null,1,605,0.16616460930005453]
[362.922561623476,19.363954116358833,{"$nulls":9},1244872,null,136.97819787925798,"potential bp|C13 isotope #1","xC13",null,null,0.12,0.12,522263.90625,28,{"v":0.8912373537242471,"d":"0.89"},{"v":0.378951872905777,"d":"0.379"},null,null,10,522263.90625,473767.96875,426288.125,470009.25,469023.625,438021.1875,482839.28125,404861.53125,426085.65625,423627.375,11016.7763671875,0,null,28,"potential bp|C13 isotope #1",null,null,606,0.695865907296625]
[226.093107297791,19.343136504202167,{"$nulls":9},1244872,null,0.1487435535729844,"potential bp","xMSnoise",null,null,0.26,0.34,223486.765625,28,{"v":1.8695642983615235,"d":"1.87"},{"v":0.18622227425162927,"d":"0.186"},null,null,10,119707.84375,74332.4453125,142196.890625,166441.390625,193264.078125,118863.9296875,214437.734375,148333.0625,158250.640625,223486.765625,0,9962.552734375,null,28,"potential bp",null,null,607,2.2142690772891633]
[414.204398092649,4.932276713053383,"C24H30O6",4,"Magnoshinin",7,0,0,0.3816780073852133,{"v":-11.510369753670227,"d":"-11.5"},-1.260022094896316,1244872,"Magnoshinin",0,"bp",null,-0.2,"xNa+xK+xC13x-H2O",{"v":0.4,"d":"0.40"},0.4,24171576,29,{"v":0.9196660364917718,"d":"0.92"},{"v":0.8489800018115856,"d":"0.849"},"H","pos",10,{"v":12569322,"d":"1.26E+07"},7246076.5,{"v":12701150,"d":"1.27E+07"},7803156,{"v":20083172,"d":"2.01E+07"},{"v":13447838,"d":"1.34E+07"},{"v":11657503,"d":"1.17E+07"},6566046,{"v":24171576,"d":"2.42E+07"},{"v":13539088,"d":"1.35E+07"},0,0,null,29,"bp",null,1,608,0.023350447596512693]
[431.230958973494,4.920416666666667,{"$nulls":9},1244872,"Magnoshinin",17.02656088084501,"2M+NH3","xammonium","C24","xC13",0.44,0.44,22782486,29,{"v":0.8723509171042155,"d":"0.87"},{"v":0.7685168634657009,"d":"0.769"},null,null,10,{"v":13387311,"d":"1.34E+07"},7761376,{"v":13546494,"d":"1.35E+07"},8821359,{"v":19183516,"d":"1.92E+07"},{"v":14762125,"d":"1.48E+07"},{"v":12083922,"d":"1.21E+07"},6365154.5,{"v":22782486,"d":"2.28E+07"},{"v":14173037,"d":"1.42E+07"},0,0,null,29,"2M+NH3",null,1,609,0.05662222287167084]
[415.207689332233,4.932273406982417,"C17H29N5O7",3,"Ala-Thr-Gln-Pro",0.30000001192092896,0,"Peptide(tetra-)",2.3827463115641314,{"v":-224.3940203588361,"d":"-224.4"},null,1244872,"Magnoshinin",1.003291239583973,"bp|C13 isotope #1","xC13",-5.8,"xC13",0.38,0.41,6343501,29,{"v":0.8785983380966358,"d":"0.88"},{"v":0.7704952050368025,"d":"0.770"},"H","pos",10,3208852.75,1816153.625,3258904,2025466.75,5350705,3528003.75,2795467.5,1619494.75,6343501,3514659.5,0,0,null,29,"bp|C13 isotope #1",null,1,610,0.05600470804253401]
[432.234360118591,4.929915008544916,"C17H32N6O7",3,"Ala-Lys-Gln-Ser",0.30000001192092896,0,"Peptide(tetra-)",2.5683322395640102,{"v":-325.97083243019705,"d":"-326.0"},2.614603673560404,1244872,"Magnoshinin",18.029962025941984,"2M+NH3|C13 isotope #1","xC13",-4.1,"xC13",{"v":0.4,"d":"0.40"},0.4,6023738,29,{"v":0.8759600702824168,"d":"0.88"},{"v":0.7578978580247875,"d":"0.758"},"H","pos",10,3357753.25,2013647.125,3510662.25,2408472,4947466,3785528.25,3015520.75,1689611.5,6023738,3738736.5,0,0,null,29,"2M+NH3|C13 isotope #1",null,1,611,0.062265915401997406]
[846.438588000005,4.928360430399566,{"$nulls":6},-3.4520991237895253,null,null,12472,"Magnoshinin",432.234189907356,"potential bp","C28H33N2Cl",null,"xO18",1.41,1.41,4972405,29,{"v":0.765071585160847,"d":"0.77"},{"v":0.8702318510716076,"d":"0.870"},null,null,8,1814857.625,0,1779664.25,746318.6875,3438882.5,2118035,1388496,0,4972405,2429166.75,0,0,null,29,"potential bp",null,null,612,0.017406849797246556]
[818.420654847145,4.981839625040683,{"$nulls":9},12472,"Magnoshinin",404.216256754496,"potential bp","xC13","C25","xC13",1.41,1.41,4285775,29,{"v":3.6018694261014597,"d":"3.60"},{"v":0.5998949852565205,"d":"0.600"},null,null,8,1152385.75,0,3625919.75,1909116.875,4285775,2955292,4150743,0,3786725.25,924777.5625,0,0,null,29,"potential bp",null,1,613,0.24223502558999802]
[695.476338092358,4.918023376464833,{"$nulls":9},1244872,"Magnoshinin",281.271939999709,"potential bp","C18H35NO","C42","xC13",0.07,0.53,1898285.375,29,{"v":0.9903733775835688,"d":"0.99"},{"v":0.9601837257513064,"d":"0.960"},null,null,10,1153120.75,850333.75,854546.1875,537693.9375,1683556.125,833580.4375,1042934.4375,941233.5625,1898285.375,861228.5,0,0,null,29,"potential bp",null,1,614,0.0018229661614801397]
[118.078251831235,4.94414662679035,"C9H10",1,"alpha-Methylstyrene",1,0,0,0.01550865630655882,{"v":-46.20147723963728,"d":"-46.2"},null,1244872,"Magnoshinin",-296.126146261414,"fragment?","-C15H20O6",null,null,0.31,0.4,1344490.5,29,{"v":0.9211169231729327,"d":"0.92"},{"v":0.8347835320458769,"d":"0.835"},"H","pos",10,621779.3125,362697.53125,624863.8125,379407.0625,1029172.0625,658419.75,551422.4375,355395.84375,1344490.5,754122.8125,0,0,null,29,"fragment?",null,null,615,0.02856875439272081]
[433.237173483167,4.925146687825516,"C18H35N5O5S",3,"Ala-Leu-Lys-Cys",0.30000001192092896,0,"Peptide(tetra-)",2.962550418006147,{"v":-326.3832395471582,"d":"-326.4"},null,1244872,"Magnoshinin",19.032775390517997,"2M+NH3|C13 isotope #2","xC13",null,"x-NH3",0.64,0.64,878684.625,29,{"v":0.808929833618919,"d":"0.81"},{"v":0.722301620305636,"d":"0.722"},"H","pos",10,510276.25,282174.125,547443.5,312175.34375,717082.0625,595754.5,464725.84375,176310.90625,878684.625,559512.75,0,0,null,29,"2M+NH3|C13 isotope #2",null,null,616,0.08477719494388569]
[696.479726640515,4.922779998779283,{"$nulls":9},1244872,"Magnoshinin",282.27532854786597,"potential bp|C13 isotope #1","xC13",null,null,0.15,0.52,876884.0625,29,{"v":0.8964941300338803,"d":"0.90"},{"v":0.6971911578491209,"d":"0.697"},null,null,10,591572.5,397737.9375,421823.90625,253069.125,825035.4375,432409.625,491969.25,394941.75,876884.0625,407788.6875,0,0,null,29,"potential bp|C13 isotope #1",null,null,617,0.11158223842200911]
[416.210606037241,4.93465174357095,{"$nulls":6},3.041828040210724,null,null,1244872,"Magnoshinin",2.0062079445920062,"bp|C13 isotope #2","xC13",null,null,0.56,0.56,820435.75,29,{"v":0.6756407293777364,"d":"0.68"},{"v":0.5360579529307175,"d":"0.536"},null,null,10,507616.21875,249409.21875,473555.9375,294772.375,779774.0625,479878.46875,356926.34375,154550.875,820435.75,488101.78125,0,0,null,29,"bp|C13 isotope #2",null,null,618,0.2801067765806265]
[134.073231320294,4.932303314208983,"C9H10O",5,"Indan-1-ol",1,0,0,0.45736439295600767,{"v":-61.877679640553815,"d":"-61.9"},null,1244872,"Magnoshinin",-280.13116677235496,"fragment?","-C15H20O5",null,null,0.22,0.52,452326.0625,29,{"v":1.2207151092382666,"d":"1.22"},{"v":0.5192114266077423,"d":"0.519"},"H","pos",10,189270.390625,123850.6953125,243168.359375,112309.0859375,333040.34375,230934.15625,221298.140625,160933.5,452326.0625,232883.796875,0,0,null,29,"fragment?",null,null,619,0.30139411833898305]
[280.131400260589,4.9394132486979165,"C15H20O5",6,"Phaseic acid",1,0,"Biosynthesis of Secondary Metabolites",1.1789502283806794,{"v":-62.23478533137426,"d":"-62.2"},null,1244872,"Magnoshinin",-134.07299783206003,"fragment?","-C9H10O",null,null,0.01,0.33,450354.53125,29,{"v":0.9372805900009558,"d":"0.94"},{"v":0.7023383280002459,"d":"0.702"},"H","pos",10,239397.90625,186491.234375,252579.1875,157611.65625,353804.96875,281993.65625,200887,198290.625,450354.53125,316660.875,0,0,null,29,"fragment?",null,null,620,0.12714565346386272]
[298.141947750869,4.94889002482095,{"$nulls":9},1244872,"Magnoshinin",-116.06245034177999,"fragment?",{"$nulls":3},0.19,0.47,433634.8125,29,{"v":1.0909918027532137,"d":"1.09"},{"v":0.7819451790449952,"d":"0.782"},null,null,10,163972.875,100473.765625,184104.96875,98352.2265625,340376.84375,193491.109375,163311.03125,125198.0859375,433634.8125,216765.09375,0,0,null,29,"fragment?",null,null,621,0.05278312785710157]
[225.209455441136,4.956010030110666,{"$nulls":9},1244872,"Magnoshinin",-188.994942651513,"fragment?",{"$nulls":3},0.05,0.45,360215.75,29,{"v":0.9974865006541019,"d":"1.00"},{"v":0.9949714004488561,"d":"0.995"},null,null,10,360215.75,186538.171875,213953.75,233902.53125,273812.75,241261.078125,283145.09375,262234.5625,318696.8125,231530.65625,0,0,null,29,"fragment?",null,null,622,3.085841411054506e-05]
[396.193917905135,4.9465166727701675,"C24H28O5",1,"[Fv Trihydrox] alpha,4,2'-Trihydroxy-4-O-geranyldihydrochalcone",0.30000001192092896,0,"Lipids: Polyketides",0.6257170514201782,{"v":-28.0222567628026,"d":"-28.0"},-2.276897171476912,1244872,"Magnoshinin",-18.01048018751402,"minus h2o","x-H2O",null,null,0.14,0.5,345723.53125,29,{"v":0.8306864948686227,"d":"0.83"},{"v":0.446946507181073,"d":"0.447"},"H","pos",10,174550.6875,129446.03125,177027,92816.671875,278800.71875,178638.6875,138402.171875,114123.796875,345723.53125,164449.296875,0,0,null,29,"minus h2o",null,null,623,0.5048341957199423]
[822.372131503906,4.9818228403727165,{"$nulls":9},12472,"Magnoshinin",408.16773341125696,"potential bp","C23H24N2O5",null,null,1.41,1.41,341093.9375,29,{"v":1.8316522081171935,"d":"1.83"},{"v":0.7383310103070478,"d":"0.738"},null,null,8,186222,0,323932.65625,185735.28125,338565.25,218924.234375,341093.9375,0,329077,179143.765625,0,0,null,29,"potential bp",null,null,624,0.07940911206826085]
[848.443639833068,4.945299869113484,{"$nulls":9},2472,"Magnoshinin",434.239241740419,"potential bp|C13 isotope #2","xO18",{"$nulls":3},1.41,267833.5,29,{"v":0,"d":"0.00"},{"v":0.6287750686370596,"d":"0.629"},null,null,6,116562.484375,0,89637.578125,0,224464.265625,148032.328125,0,0,267833.5,182842.546875,0,0,null,29,"potential bp|C13 isotope #2",null,null,625,0.05228436637554912]
[155.069490092117,24.99375,"C6H9N3O2",4,"L-Histidine",10,"TBR","Amino Acid Metabolism",0.06508125911528898,{"v":-0.4233067729083778,"d":"-0.4"},null,1244872,"L-Histidine",0,"bp",null,0.4,"xNa+x2-merxC13xK+xO18x-FA",0.01,0.1,23649644,30,{"v":1.0711536528564294,"d":"1.07"},{"v":0.5073829791709744,"d":"0.507"},"H","pos",10,{"v":19703376,"d":"1.97E+07"},{"v":22817786,"d":"2.28E+07"},{"v":23649644,"d":"2.36E+07"},{"v":22045958,"d":"2.20E+07"},{"v":19780072,"d":"1.98E+07"},{"v":20313990,"d":"2.03E+07"},{"v":22993540,"d":"2.30E+07"},{"v":22553158,"d":"2.26E+07"},{"v":21673662,"d":"2.17E+07"},{"v":21751612,"d":"2.18E+07"},0,0,null,30,"bp",null,1,626,0.4626209674645987]
[177.051435378452,24.9865334065755,{"$nulls":9},1244872,"L-Histidine",21.98194528633499,"2M+Na","xNa+","C6","xNa+xC13",{"v":0,"d":"0.00"},0.19,2065896.75,30,{"v":1.0730055403413743,"d":"1.07"},{"v":0.6802339087051403,"d":"0.680"},null,null,10,1581148.375,2065896.75,2002329.625,1957276.375,1782950.875,1736657.375,1951219.25,1962080.375,1824693.5,1893918.125,0,0,null,30,"2M+Na",null,1,627,0.1507694067500796]
[156.072769041842,25.000916951497334,{"$nulls":9},1244872,"L-Histidine",1.0032789497250008,"bp|C13 isotope #1","xC13",null,"x-FAxNa+",0.03,0.11,1656858.75,30,{"v":1.0798401195786889,"d":"1.08"},{"v":0.49916498664368336,"d":"0.499"},null,null,10,1333406,1568950.625,1656858.75,1542502.375,1318092.875,1414885.75,1601416.875,1532664.25,1543739.75,1497887.625,0,0,null,30,"bp|C13 isotope #1",null,null,628,0.44592139791639807]
[109.063957989454,25.033083428276832,"C5H7N3",2,"Brunfelsamidine",0.30000001192092896,0,0,-0.3851916855847761,{"v":9.531464928548631,"d":"9.5"},null,1244872,"L-Histidine",-46.00553210266301,"formic acid","x-FA",1.2,"xC13",0.01,0.08,1379438.75,30,{"v":1.05065867149872,"d":"1.05"},{"v":0.5377999628228658,"d":"0.538"},"H","pos",10,1201866.25,1348257.375,1379438.75,1302939,1139700.25,1262638,1327605,1351704.5,1291895.5,1369081.75,48833.1171875,41821.265625,null,30,"formic acid",null,1,629,0.3791031428790057]
[199.033426110561,24.979366658528498,{"$nulls":9},1244872,"L-Histidine",43.963936018444,"potential bp","xNa+",null,null,0.01,0.1,340848.375,30,{"v":1.1246693885976842,"d":"1.12"},{"v":0.33046867324962936,"d":"0.330"},null,null,10,272564.375,314794.375,340848.375,314521.84375,323003.65625,307597.34375,332535.0625,328049.34375,328708.96875,322634.15625,0,0,null,30,"potential bp",null,null,630,1.4865574907729162]
[156.066506371283,24.976983439127498,{"$nulls":9},1244872,"L-Histidine",0.9970162791659902,"bp|N15 isotope #1","xMSnoise",null,null,0.01,0.08,263103.84375,30,{"v":1.053628579359259,"d":"1.05"},{"v":0.4972508897980772,"d":"0.497"},null,null,10,233941.921875,260520.703125,257727.8125,253685.5625,226102.765625,208846.171875,263103.84375,257876.109375,257302.9375,260768.84375,0,0,null,30,"bp|N15 isotope #1",null,null,631,0.47915388248331453]
[155.154375030155,24.960199788411334,{"$nulls":9},1244872,"L-Histidine",0.08488493803798747,"potential bp","xMSnoise",null,null,0.17,0.49,202104.71875,30,{"v":1.0642184057528998,"d":"1.06"},{"v":0.8359182293086405,"d":"0.836"},null,null,10,128726.2890625,80321.546875,102927.4296875,160628.859375,178928.109375,86434,98081.0390625,124391.515625,194063.625,202104.71875,0,0,null,30,"potential bp",null,null,632,0.029688240723558967]
[310.139164206822,24.9913334147135,{"$nulls":9},1244872,"L-Histidine",155.06967411470498,"2-mer","x2-mer",null,"xNa+",0.14,0.42,185949.453125,30,{"v":1.1895667958030112,"d":"1.19"},{"v":0.6420687140697883,"d":"0.642"},null,null,10,99773.59375,185426.421875,164556.546875,168998.75,127508.6953125,138862.53125,185949.453125,153315.015625,159019.953125,157333.546875,0,0,null,30,"2-mer",null,null,633,0.17395674548059958]
[332.121101227766,24.9937502034505,{"$nulls":9},1244872,"L-Histidine",177.051611135649,"potential bp","xNa+",null,null,0.03,0.51,177789.125,30,{"v":1.2653006708457417,"d":"1.27"},{"v":0.5947040114768272,"d":"0.595"},null,null,10,76156.6875,161498.078125,177789.125,140504.25,120837.6953125,129902.0546875,153278.640625,147426.09375,113740.3515625,148616.71875,0,0,null,30,"potential bp",null,null,634,0.2716330733924899]
[178.054637831296,25.01526652018217,{"$nulls":9},1244872,"L-Histidine",22.985147739178984,"2M+Na|C13 isotope #1","xNa+",null,null,0.07,0.28,142828.921875,30,{"v":1.0386621488480443,"d":"1.04"},{"v":0.8799743969193248,"d":"0.880"},null,null,10,94960.984375,142828.921875,133268.65625,118497.3046875,110930.28125,119671.8984375,117794.9921875,129188.3828125,113298.96875,113130.3984375,0,0,null,30,"2M+Na|C13 isotope #1",null,null,635,0.017454496805614606]
[155.041222366143,24.9985166422525,{"$nulls":9},1244872,"L-Histidine",-0.028267725974018276,"centroid artefact","xMSnoise",null,null,0.03,0.16,140642.546875,30,{"v":0.9685188623566301,"d":"0.97"},{"v":0.4061505972905634,"d":"0.406"},null,null,10,123469.546875,124236.3203125,132786.59375,117554.7265625,118208.328125,102123.65625,117035.9296875,122871.875,112518.6015625,140642.546875,0,0,null,30,"centroid artefact",null,null,636,0.8775822480807122]
[157.073886494759,25.012866617838498,"C7H11NO3",3,"Paramethadione",0.30000001192092896,0,"Xenobiotics Drugs etc",-0.022315873193346995,{"v":68.35007170037886,"d":"68.4"},null,1244872,"L-Histidine",2.004396402641987,"bp|O18 isotope #1","xO18",null,null,0.18,0.31,135826.1875,30,{"v":0.9700018001205237,"d":"0.97"},{"v":0.9194830863285035,"d":"0.919"},"H","pos",10,86381.15625,135826.1875,108233.296875,101389.8828125,95284.8125,106710.7734375,94080.265625,121461.2578125,103209.2578125,117591.6640625,0,0,null,30,"bp|O18 isotope #1",null,null,637,0.006954569615244667]
[225.033170304807,24.996150105794168,{"$nulls":9},1244872,"L-Histidine",69.96368021268998,"potential bp",{"$nulls":3},0.31,0.52,122781.8125,30,{"v":0.9960362533200741,"d":"1.00"},{"v":0.9884138821950107,"d":"0.988"},null,null,10,73203.953125,81954.25,122781.8125,69527.5,115292.46875,53116.0625,94007.2265625,60535.96875,82935.5859375,38983.08203125,0,0,null,30,"potential bp",null,null,638,0.0001580068870960866]
[193.025433763712,25.003299763997333,"C4H8N3O4P",1,"creatinine phosphate",0.30000001192092896,0,0,1.0038257794207048,{"v":52.51780625028891,"d":"52.5"},null,1244872,"L-Histidine",37.95594367159498,"2M+K","xK+",null,null,0.02,0.43,103454.765625,30,{"v":0.9736457624831358,"d":"0.97"},{"v":0.9448178715087078,"d":"0.945"},"H","pos",10,55313.73046875,103454.765625,88554.8671875,82530.0390625,92786.9140625,79874.90625,78345.1328125,76239.140625,78933.7109375,76332.1640625,0,0,null,30,"2M+K",null,null,639,0.0037699743627182423]
[155.097750241456,25.012849934895833,{"$nulls":9},1244872,"L-Histidine",0.02826014933899046,"centroid artefact","xMSnoise",null,null,0.02,0.18,95603.375,30,{"v":1.0766510693768803,"d":"1.08"},{"v":0.543641524579775,"d":"0.544"},null,null,10,92178.5625,77188.46875,88241.84375,84602.3125,84423.9765625,65062.41015625,89870.6484375,92478.546875,91688.09375,95603.375,0,0,null,30,"centroid artefact",null,null,640,0.36400354003049823]
[110.067309384249,25.0008998616535,{"$nulls":9},1244872,"L-Histidine",-45.00218070786801,"formic acid|C13 isotope #1","xC13",null,null,0.04,0.2,92197.3125,30,{"v":0.9716944819955974,"d":"0.97"},{"v":0.8348915802914811,"d":"0.835"},null,null,10,68907.9609375,85268.3046875,92197.3125,69418.515625,66733.78125,72990.4765625,76813.0546875,72999.171875,63258.66015625,82581.0390625,0,0,null,30,"formic acid|C13 isotope #1",null,null,641,0.03374272666162553]
[197.018071062334,14.054480082194,"C5H11NO3S2",1,"CysteineMercaptoethanol disulfide",7,0,"Amino Acid Metabolism",0.20841916849794803,{"v":11.639630604037935,"d":"11.6"},null,1244872,"CysteineMercaptoethanol disulfide",0,"bp",null,{"v":0,"d":"0.0"},"xS34xC13x-NH3",0.12,0.29,19077728,31,{"v":0.8656735378977494,"d":"0.87"},{"v":0.4564378947295319,"d":"0.456"},"H","pos",10,{"v":15014125,"d":"1.50E+07"},{"v":19077728,"d":"1.91E+07"},8865293,{"v":13378245,"d":"1.34E+07"},{"v":10834412,"d":"1.08E+07"},{"v":11205700,"d":"1.12E+07"},{"v":13480051,"d":"1.35E+07"},{"v":16032364,"d":"1.60E+07"},{"v":15577288,"d":"1.56E+07"},{"v":16801564,"d":"1.68E+07"},0,0,null,31,"bp",null,1,642,0.4553588541882558]
[199.013864625506,14.056863505045566,{"$nulls":9},1244872,"CysteineMercaptoethanol disulfide",1.9957935631719863,"halogen (F) exchange (hydroxy)","xS34",null,null,{"v":0.2,"d":"0.20"},0.2,1745349.625,31,{"v":0.8429733419076936,"d":"0.84"},{"v":0.43697437328730093,"d":"0.437"},null,null,10,1389772.5,1745349.625,881558.0625,1180390.5,991462.5,1024096.125,1138012.625,1504811.75,1465770.375,1591141.75,0,0,null,31,"halogen (F) exchange (hydroxy)",null,null,643,0.46432705297475263]
[179.991582988609,14.0687168375651,{"$nulls":9},1244872,"CysteineMercaptoethanol disulfide",-17.026488073725005,"minus nh3","x-NH3",null,null,0.11,0.27,1425967.5,31,{"v":0.8324832944206381,"d":"0.83"},{"v":0.4427145135624029,"d":"0.443"},null,null,10,1063526.375,1425967.5,617007.625,907734.1875,788591.1875,802398.5625,956142.3125,1116319.75,1039168.8125,1077482.5,0,0,null,31,"minus nh3",null,null,644,0.5537992329396931]
[198.021290752428,14.061610107421867,{"$nulls":9},1244872,"CysteineMercaptoethanol disulfide",1.0032196900939994,"bp|C13 isotope #1","xC13",null,null,0.12,0.23,1048047.5625,31,{"v":0.8394235466100557,"d":"0.84"},{"v":0.35679319188869635,"d":"0.357"},null,null,10,843428,1048047.5625,503271.1875,700840.75,612432.625,611995.1875,726935.5,860813.625,878794.75,960128,0,0,null,31,"bp|C13 isotope #1",null,null,645,0.7714154911656351]
[107.970323851449,14.057195172991067,{"$nulls":9},4872,"CysteineMercaptoethanol disulfide",-89.047747210885,"fragment?","-C3H7NO2",null,null,0.08,1.41,138896.3125,31,{"v":0.8890950581141088,"d":"0.89"},{"v":0.6111235586711476,"d":"0.611"},null,null,7,100751.4140625,138896.3125,0,96153.21875,0,0,100572.203125,112497.40625,113769.3984375,116448.7265625,0,0,null,31,"fragment?",null,null,646,0.22112977898132183]
[191.025279037191,10.693034701877167,"C6H9NO4S",1,"Cysteine adduct",7,0,"Medium Contaminant",0.25670531070108865,{"v":0,"d":"0.0"},null,1244872,"Cysteine adduct",0,"bp",null,0.4,"xO18x-FAxS34xC13",0.01,0.57,18971556,32,{"v":1.363597162329525,"d":"1.36"},{"v":0.5299291743572451,"d":"0.530"},"H","pos",10,8055013.5,{"v":18777348,"d":"1.88E+07"},{"v":17016714,"d":"1.70E+07"},{"v":18971556,"d":"1.90E+07"},{"v":14901467,"d":"1.49E+07"},{"v":18204930,"d":"1.82E+07"},{"v":18126042,"d":"1.81E+07"},{"v":18462490,"d":"1.85E+07"},{"v":16841484,"d":"1.68E+07"},{"v":18917748,"d":"1.89E+07"},224072.859375,148759.796875,null,32,"bp",null,1,647,0.41354490136769356]
[145.019762253355,10.745070088704416,"C5H7NO2S",2,"3,4-Dehydrothiomorpholine-3-carboxylate",0.30000001192092896,0,0,0.0844943879006924,{"v":21.04674234191387,"d":"21.0"},null,1244872,"Cysteine adduct",-46.005516783836015,"formic acid","x-FA",1.6,"xC13xS34",0.01,0.81,2084157.25,32,{"v":1.5176340474858758,"d":"1.52"},{"v":0.5306836073323167,"d":"0.531"},"H","pos",10,569935.625,2081937.125,1871187.875,2084157.25,1562505.5,1948100.75,1996984,2027588.375,1811093,2004780.625,0,0,null,32,"formic acid",null,1,648,0.4119444895020729]
[192.028582375579,10.749825134277334,{"$nulls":9},1244872,"Cysteine adduct",1.0033033383879797,"bp|C13 isotope #1","xC13",null,"x-FA",0.05,0.76,1336188.75,32,{"v":1.567656084233344,"d":"1.57"},{"v":0.4819897531736383,"d":"0.482"},null,null,10,381023.40625,1269127.75,1167388.5,1269988.375,1017456.75,1226533.375,1250680.75,1336188.75,1102372.625,1255021.75,0,0,null,32,"bp|C13 isotope #1",null,null,649,0.5511282194312612]
[785.593779209597,10.60220662434895,"C44H84NO8P",54,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",5,0,"Lipids: Glycerophospholipids",0.4063292442757687,{"v":29.260009111918695,"d":"29.3"},0.4063292442757687,1244872,"Cysteine adduct",594.568500172406,"potential bp",{"$nulls":3},0.01,0.24,1019915.5,32,{"v":1.3628556516113228,"d":"1.36"},{"v":0.2787842207205381,"d":"0.279"},"H","pos",10,516441.03125,728383.4375,1019915.5,983676.9375,994794.9375,986826.8125,852889.3125,843626.75,688041.9375,668450.5625,0,0,null,32,"potential bp",null,null,650,2.266676806973895]
[193.021049118806,10.747448323567701,{"$nulls":9},1244872,"Cysteine adduct",1.9957700816149782,"halogen (F) exchange (hydroxy)","xS34",null,"x-FA",0.01,0.82,897103.875,32,{"v":1.5510589190528181,"d":"1.55"},{"v":0.5153557714377153,"d":"0.515"},null,null,10,239667.09375,897103.875,766540.4375,882505.0625,671808.6875,817255.5,886048.8125,877149.9375,840455.9375,844033,0,0,null,32,"halogen (F) exchange (hydroxy)",null,null,651,0.45386267300614597]
[173.068855366856,10.7188800048828,"C7H11NO4",6,"N-Acetyl-L-glutamate 5-semialdehyde",6,"Trypanocyc_TBR","Amino Acid Metabolism",0.2621319000221543,{"v":15.15204267266897,"d":"15.2"},null,1244872,"Cysteine adduct",-17.956423670335,"fragment?",{"$nulls":3},0.04,0.28,414304.875,32,{"v":1.111497231308867,"d":"1.11"},{"v":0.10123678715964808,"d":"0.101"},"H","pos",10,332594,316347.5625,414304.875,276643.5,351946.4375,282970.53125,351369.9375,369926.8125,265033.125,305878.9375,0,0,null,32,"fragment?",null,null,652,4.3031693212743125]
[193.029421409415,10.677400037977415,{"$nulls":9},1244872,"Cysteine adduct",2.0041423722239813,"bp|O18 isotope #1","xO18",null,null,0.12,1.41,166243.296875,32,{"v":1.8148304099855155,"d":"1.81"},{"v":0.5633006326542241,"d":"0.563"},null,null,9,0,166243.296875,130103.984375,154043.078125,112297.9609375,128087.78125,137586.375,164117.015625,123349.8046875,164643.640625,0,0,null,32,"bp|O18 isotope #1",null,null,653,0.3237293256630656]
[146.023111226562,10.706509286385984,{"$nulls":6},4.93915050977391,null,null,1244872,"Cysteine adduct",-45.002167810629004,"formic acid|C13 isotope #1","x-FA",null,null,0.07,1.41,147853.171875,32,{"v":1.6897127566273256,"d":"1.69"},{"v":0.6153798161735189,"d":"0.615"},null,null,9,0,147853.171875,91921.3203125,113175.6171875,111113.15625,109446.6796875,130890.6328125,118938.7578125,117476.296875,118777.1484375,0,0,null,32,"formic acid|C13 isotope #1",null,null,654,0.23630769626531103]
[147.015572863656,10.71707797580295,{"$nulls":9},1244872,"Cysteine adduct",-44.00970617353502,"formic acid|S34 isotope #1","x-FA",null,null,{"v":0.1,"d":"0.10"},1.41,111271.1796875,32,{"v":2.0206640249547654,"d":"2.02"},{"v":0.4914915703197613,"d":"0.491"},null,null,9,0,103008.8828125,74434.671875,66402.359375,66422.6640625,92062.828125,96875.1640625,111271.1796875,106307.1640625,98661.5390625,0,0,null,32,"formic acid|S34 isotope #1",null,null,655,0.5108989114874694]
[727.551787539297,7.077461700439451,"C41H78NO7P",12,"PE(18:1(11Z)/P-18:1(11Z))",7,0,"Lipids: Glycerophospholipids",0.2852571594906265,{"v":15.22384360444578,"d":"15.2"},null,1244872,"PE(18:1(11Z)/P-18:1(11Z))",0,"bp",null,0.9,"xC13xFA",0.03,0.29,18685272,33,{"v":0.440017424772331,"d":"0.44"},{"v":0.22441511450984816,"d":"0.224"},"H","pos",10,{"v":18685272,"d":"1.87E+07"},{"v":12287873,"d":"1.23E+07"},9482234,{"v":11792250,"d":"1.18E+07"},{"v":11162241,"d":"1.12E+07"},{"v":10676562,"d":"1.07E+07"},6950882.5,6677841,{"v":12770197,"d":"1.28E+07"},{"v":15794012,"d":"1.58E+07"},0,0,null,33,"bp",null,1,656,3.6685325754854463]
[729.567363079603,7.168208414713534,"C41H80NO7P",14,"[PE (18:1/18:1)] 1-(1Z-octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine",5,0,"Lipids: Glycerophospholipids",0.16870220623647225,{"v":16.297076579353604,"d":"16.3"},null,1244872,"PE(18:1(11Z)/P-18:1(11Z))",2.0155755403059175,"double bond","H2",-1.6,"xC13",{"v":0.1,"d":"0.10"},0.3,9123306,33,{"v":0.7013958998545805,"d":"0.70"},{"v":0.39021492563093096,"d":"0.390"},"H","pos",10,9123306,5887405.5,4606450,5501838.5,4862925.5,4901445,4904203,5624248.5,6633528,5835317.5,0,0,null,33,"double bond",null,1,657,0.9140826511873104]
[728.555197808615,7.0798533630371,{"$nulls":9},1244872,"PE(18:1(11Z)/P-18:1(11Z))",1.0034102693180103,"730.57-H2","xC13",null,"xFA",0.04,0.26,8586242,33,{"v":0.42587691438387326,"d":"0.43"},{"v":0.19736695510920255,"d":"0.197"},null,null,10,8586242,5902786.5,4073221.5,5460969.5,4971403.5,4954293,3172505.5,2998037.25,6009641.5,7299246,0,0,null,33,"730.57-H2",null,null,658,4.784513887555622]
[354.056349210637,7.077400004069,"C19H14O5S",1,"Phenolsulfonphthalein",8,"medium","Medium Component",0.4214320692735392,{"v":-2.1106500128769055,"d":"-2.1"},null,1244872,"PE(18:1(11Z)/P-18:1(11Z))",-373.49543832866004,"fragment?",null,-2.9,"xC13xS34xCl37",0.27,0.75,7807033,33,{"v":0.6122330976559256,"d":"0.61"},{"v":0.5982856592150871,"d":"0.598"},"H","pos",10,7807033,2375600.5,3740259.75,3343712.5,2191557.5,1351674.25,2524824.75,3709320.5,3073313.5,3316727,0,0,null,33,"fragment?",null,1,659,0.2522459416742587]
[660.52070475648,7.177765096028634,{"$nulls":9},1244872,"PE(18:1(11Z)/P-18:1(11Z))",-67.03108278281707,"662.54-H2",null,"C35","xC13",0.12,0.45,7402834,33,{"v":0.6195286777225666,"d":"0.62"},{"v":0.43888550278919203,"d":"0.439"},null,null,10,7402834,3836142.5,3336856.75,2218366.75,2532367.75,2139266.25,3775566.25,3187302,4093888.75,4108988.75,0,0,null,33,"662.54-H2",null,1,660,0.6996487980830008]
[881.593409909198,7.196821746826166,"C52H84NO8P",6,"PC(22:4(7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",5,0,"Lipids: Glycerophospholipids",-0.04547538541417076,{"v":-4.212668645121535,"d":"-4.2"},null,1244872,"PE(18:1(11Z)/P-18:1(11Z))",154.041622369901,"potential bp","C4H11O4P",-3.9,"xC13",0.12,0.81,4538067,33,{"v":0.3571027760524795,"d":"0.36"},{"v":0.46410732990765813,"d":"0.464"},"H","pos",10,4538067,1225026.5,1346333.875,1113297.875,1465796.5,1171650.25,940901.8125,1117114.875,942525.625,1073111.125,0,0,null,33,"potential bp",null,1,661,0.6235683889673813]
[730.57098917116,7.165820058186834,{"$nulls":9},1244872,"PE(18:1(11Z)/P-18:1(11Z))",3.019201631862984,"728.56+H2","xC13",null,null,0.28,0.3,3969604.75,33,{"v":0.8248726826856485,"d":"0.82"},{"v":0.5858334736341495,"d":"0.586"},null,null,10,3969604.75,2566328.75,2126655.5,2485800,2162914,2202367,2167925.75,3223387.25,2967202,2744584,0,0,null,33,"728.56+H2",null,null,662,0.21246813717703072]
[661.524094971072,7.180141754150384,{"$nulls":9},1244872,"PE(18:1(11Z)/P-18:1(11Z))",-66.027692568225,"662.54-H2|C13 isotope #1","xC13",null,null,0.05,0.44,2882167,33,{"v":0.5966435779945944,"d":"0.60"},{"v":0.4206171258472046,"d":"0.421"},null,null,10,2882167,1503641.75,1333905.75,787185.3125,1058277.375,802325.6875,1356835.875,1259928.75,1697547,1623683,0,0,null,33,"662.54-H2|C13 isotope #1",null,null,663,0.8193642095114707]
[743.547069616928,7.1658249918619665,"C41H78NO8P",18,"[PE (18:0/18:2)] 1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine",5,0,"Lipids: Glycerophospholipids",0.7526320417323483,{"v":16.26923617568057,"d":"16.3"},null,1244872,"PE(18:1(11Z)/P-18:1(11Z))",15.995282077630918,"oxidation/reduction",null,0.8,"xC13x-H2O",0.36,0.39,2138290.5,33,{"v":0.7859439063694459,"d":"0.79"},{"v":0.6013340814774444,"d":"0.601"},"H","pos",10,2138290.5,1207561.75,748341.1875,1063398.875,931832.125,1073461.25,980785.9375,1648866.25,1335633.375,1332151.75,0,0,null,33,"oxidation/reduction",null,1,664,0.19539367995054951]
[743.547270477484,7.13951670328775,"C41H78NO8P",18,"[PE (18:0/18:2)] 1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine",5,0,"Lipids: Glycerophospholipids",1.0227705647310261,{"v":15.960698050653798,"d":"16.0"},null,1244872,"PE(18:1(11Z)/P-18:1(11Z))",15.99548293818691,"oxidation/reduction",null,0.8,"xC13x-H2O",0.15,0.39,2138290.5,33,{"v":0.6577714056261749,"d":"0.66"},{"v":0.4262552366933446,"d":"0.426"},"H","pos",10,2138290.5,1207561.75,748341.1875,1063398.875,1016006,1056391.25,980785.9375,1220020,818197.75,1332151.75,0,0,null,33,"oxidation/reduction",null,1,665,0.7098791317870194]
[662.537840219668,7.177765096028634,{"$nulls":9},1244872,"PE(18:1(11Z)/P-18:1(11Z))",-65.01394731962898,"660.52+H2",{"$nulls":3},0.21,0.81,1694314.75,33,{"v":0.5593806123319479,"d":"0.56"},{"v":0.5797802072607774,"d":"0.580"},null,null,10,1694314.75,464749.0625,949406.375,629261.4375,637525.625,378530.875,691699.25,516039.1875,685345.8125,527801.25,0,0,null,33,"660.52+H2",null,null,666,0.2933256205491454]
[699.520521083401,7.1634383646647,"C39H74NO7P",6,"PE(16:1(9Z)/P-18:1(11Z))",5,0,"Lipids: Glycerophospholipids",0.37323207912287265,{"v":16.241339779003702,"d":"16.2"},null,1244872,"PE(18:1(11Z)/P-18:1(11Z))",-28.031266455896002,"natural alkane chains","-C2H4",-0.7,"xC13",0.52,0.52,1472285,33,{"v":0.7664988509993109,"d":"0.77"},{"v":0.652996078145009,"d":"0.653"},"H","pos",10,1472285,722149.0625,398629.59375,496704.625,483887.375,661196.5625,530223.1875,1151808,867677.25,989377.8125,0,0,null,33,"natural alkane chains",null,1,667,0.138322917491423]
[126.04292089664,7.2015667215983,"C5H6N2O2",2,"Thymine",6,"Trypanocyc_TBR","Nucleotide Metabolism",-0.07222428104487959,{"v":-31.650366236907242,"d":"-31.7"},null,1244872,"PE(18:1(11Z)/P-18:1(11Z))",-601.508866642657,"fragment?",{"$nulls":3},0.08,0.28,1469654,33,{"v":0.7317840817074912,"d":"0.73"},{"v":0.39554706951592394,"d":"0.396"},"H","pos",10,1469654,987691.0625,874714.125,1036568.4375,969014.0625,977757.25,850926.75,947319.25,934395.3125,870418.9375,0,0,null,33,"fragment?",null,null,668,0.8991057970113174]
[725.536196074937,7.1586516825358,"C41H76NO7P",13,"PE(18:2(9Z,12Z)/P-18:1(11Z))",0.30000001192092896,0,"Lipids: Glycerophospholipids",0.35294590238483275,{"v":16.185333969557973,"d":"16.2"},null,1244872,"PE(18:1(11Z)/P-18:1(11Z))",-2.01559146436,"double bond","x-H2O",null,"xFA",0.41,0.48,1410263.625,33,{"v":0.6909062696406018,"d":"0.69"},{"v":0.533296254485148,"d":"0.533"},"H","pos",10,1410263.625,691668.0625,418178.65625,565680.75,527598.6875,635466.5,515744.34375,936493.4375,676086.9375,903040.625,0,0,null,33,"double bond",null,null,669,0.3043672198350535]
[355.059822961725,7.11325002034505,{"$nulls":9},1244872,"PE(18:1(11Z)/P-18:1(11Z))",-372.49196457757205,"fragment?|C13 isotope #1","xC13",null,null,0.29,0.7,1407327.125,33,{"v":0.6627765505892945,"d":"0.66"},{"v":0.6161166502426819,"d":"0.616"},null,null,10,1407327.125,479155.25,721894.9375,649823,413930.59375,281621.21875,498310.21875,752006.0625,588512.375,700308.6875,0,0,null,33,"fragment?|C13 isotope #1",null,null,670,0.21855641428026443]
[242.090444367745,7.203931732177733,"C10H14N2O5",1,"Thymidine",8,"Trypanocyc_TBR","Nucleotide Metabolism",0.7202592032693739,{"v":-0.08416460225057626,"d":"-0.1"},null,1244872,"PE(18:1(11Z)/P-18:1(11Z))",-485.461343171552,"fragment?",{"$nulls":3},0.05,0.31,1394198.5,33,{"v":0.6820234383634233,"d":"0.68"},{"v":0.37848331023135906,"d":"0.378"},"H","pos",10,1394198.5,897279.75,786318.9375,964006,809051.8125,988414.125,752532.875,810309,884671.125,808598.75,0,0,null,33,"fragment?",null,null,671,1.0606919799613077]
[715.515640729011,7.129968363443999,"C39H74NO8P",11,"[PE (16:0/18:2)] 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine",5,0,"Lipids: Glycerophospholipids",0.6159603750712066,{"v":15.84815395868305,"d":"15.8"},null,1244872,"PE(18:1(11Z)/P-18:1(11Z))",-12.036146810286027,"fragment?",{"$nulls":3},0.34,0.53,1333005.5,33,{"v":0.6651876255070687,"d":"0.67"},{"v":0.5320125677511014,"d":"0.532"},"H","pos",10,1333005.5,604447.625,370928.96875,515627.09375,497334.4375,548693.125,489561.09375,799208.75,554333.25,641468.3125,0,0,null,33,"fragment?",null,null,672,0.33573049691069945]
[220.114101936643,7.1682133992513,{"$nulls":9},1244872,"PE(18:1(11Z)/P-18:1(11Z))",-507.437685602654,"fragment?",{"$nulls":3},0.31,0.43,995380.875,33,{"v":0.6715909255296447,"d":"0.67"},{"v":0.4625506480311722,"d":"0.463"},null,null,10,995380.875,534058.25,463574.90625,608835,465433.75,437353.78125,400818.6875,626338.75,519057.3125,604262.75,0,0,null,33,"fragment?",null,null,673,0.4783998375847633]
[744.550083602992,7.129968363443999,{"$nulls":9},1244872,"PE(18:1(11Z)/P-18:1(11Z))",16.998296063694966,"oxidation/reduction|C13 isotope #1","xC13",null,null,0.25,0.47,981097.6875,33,{"v":0.8272758549435063,"d":"0.83"},{"v":0.698090954363756,"d":"0.698"},null,null,10,981097.6875,492642.78125,350501.65625,530978.6875,517194.75,494406.59375,502690.03125,716499.875,607564.5,589381.3125,0,0,null,33,"oxidation/reduction|C13 isotope #1",null,null,674,0.11395592775715675]
[791.546389191496,7.1419267272949165,"C45H78NO8P",26,"[PE (18:0/22:6)] 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine",0.30000001192092896,0,"Lipids: Glycerophospholipids",-0.15262338026533698,{"v":15.989056887558322,"d":"16.0"},null,1244872,"PE(18:1(11Z)/P-18:1(11Z))",63.99460165219898,"potential bp","xCl",null,null,0.13,0.6,890668.125,33,{"v":0.5721390158953102,"d":"0.57"},{"v":0.49796814613805507,"d":"0.498"},"H","pos",10,890668.125,357601,283150.3125,247476.21875,289945.59375,263055.8125,325347.28125,388836.1875,477043.71875,496960.375,0,0,null,33,"potential bp",null,null,675,0.49489243476616807]
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[700.523974523145,7.1610467020670505,{"$nulls":9},1244872,"PE(18:1(11Z)/P-18:1(11Z))",-27.027813016152095,"natural alkane chains|C13 isotope #1","xC13",null,null,0.51,0.51,621875.5625,33,{"v":0.7593368831007895,"d":"0.76"},{"v":0.6058292232973805,"d":"0.606"},null,null,10,621875.5625,343457.625,168778.546875,242419,225069.3125,269343.0625,235141.125,497871.96875,351463.375,416749.15625,0,0,null,33,"natural alkane chains|C13 isotope #1",null,null,677,0.1841515506899653]
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[425.093643003076,17.005351878978498,{"$nulls":9},1244872,"L-Serine",320.05110954479403,"potential bp",{"$nulls":3},0.08,1.41,52614.9921875,36,{"v":1.832548470099495,"d":"1.83"},{"v":0.5572336171688852,"d":"0.557"},null,null,9,0,52614.9921875,51719.3828125,28525.89453125,34731.00390625,26518.375,45317.03125,51102.4921875,27282.138671875,48234.68359375,0,0,null,36,"potential bp",null,null,711,0.34242822844792126]
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[77.0362537681391,16.940814887152666,{"$nulls":9},1244872,"L-Serine",-28.00627969014289,"fragment?|O18 isotope #1","xO18",null,null,0.16,1.41,35704.39453125,36,{"v":2.6374607218005486,"d":"2.64"},{"v":0.33292344651305983,"d":"0.333"},null,null,9,0,23480.34375,35704.39453125,31523.92578125,31626.154296875,29554.701171875,27409.03125,34519.453125,27967.34375,24469.830078125,0,0,null,36,"fragment?|O18 isotope #1",null,null,713,1.2280256171305965]
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[259.045894771397,16.320148157190385,"C6H14NO8P",8,"D-Glucosamine 6-phosphate",0.1,"Trypanocyc_TBR","Amino Acid Metabolism",0.7132771934978107,{"v":-1.2097569177337455,"d":"-1.2"},null,1244872,"L-Aspartate",126.00839244031499,"potential bp","C2H7O4P",null,"x-H2O",0.13,1.41,1023514.5625,37,{"v":1.8378651875812466,"d":"1.84"},{"v":0.5543301353422931,"d":"0.554"},"H","pos",9,0,1020811,1007681.5,778069,768690.8125,623994.0625,852598.4375,1023514.5625,931752.0625,664555.0625,0,0,null,37,"potential bp",null,null,717,0.34143739363478887]
[87.0320043982094,16.323739929199217,"C3H5NO2",3,"2-Aminoacrylate",0.1,"TBR","Amino Acid Metabolism",-0.29416515518554287,{"v":4.510749751450219,"d":"4.5"},null,1244872,"L-Aspartate",-46.005497932872615,"formic acid","x-FA",null,null,0.16,1.01,864169,37,{"v":1.4879145021069433,"d":"1.49"},{"v":0.6161088658477683,"d":"0.616"},"H","pos",10,145583.953125,864169,753085.125,712186.125,665421.5625,642579.5,665648,836778.0625,737491.125,798115.375,0,0,"CONTAMINANTDB_0013",37,"formic acid",null,null,718,0.22241987261787044]
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[134.040822520424,16.3260333251953,{"$nulls":6},5.017305814637692,null,null,1244872,"L-Aspartate",1.0033201893419914,"bp|C13 isotope #1","xC13",null,null,0.15,0.95,723196.5625,37,{"v":1.4724945340932352,"d":"1.47"},{"v":0.6079308166108122,"d":"0.608"},null,null,10,142460.640625,723196.5625,618440.5625,568098.6875,562451.3125,575657.1875,569864.3125,704811.1875,589715.8125,696075.625,0,0,null,37,"bp|C13 isotope #1",null,null,721,0.23531997292055865]
[405.11489880777,16.3809332953559,{"$nulls":9},1244872,"L-Aspartate",272.07739647668797,"potential bp",{"$nulls":3},0.11,1.41,485533.875,37,{"v":2.198129402491104,"d":"2.20"},{"v":0.4389641742147741,"d":"0.439"},null,null,9,0,361438.65625,485533.875,270493.9375,267482.5,215680.015625,427610.84375,366878.09375,370838.8125,401931.09375,0,0,null,37,"potential bp",null,null,722,0.6980481467313068]
[270.067617292619,16.2594633992513,{"$nulls":9},1244872,"L-Aspartate",137.03011496153698,"potential bp","C7H7NS",null,null,0.53,0.88,367158.21875,37,{"v":1.3920245931424249,"d":"1.39"},{"v":0.6774584938339804,"d":"0.677"},null,null,10,72759.5859375,311376.96875,297253.03125,245261.40625,360178.9375,192629.65625,367158.21875,167569.3125,365774.3125,224435.4375,0,0,null,37,"potential bp",null,null,723,0.11716806837023483]
[833.594071480614,16.25020334879557,"C48H84NO8P",27,"[PC (18:1/22:5)] 1-(11Z-octadecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phosphocholine",1,0,"Lipids: Glycerophospholipids",0.7335477583972745,{"v":53.84673139763581,"d":"53.8"},null,1244872,"L-Aspartate",700.556569149532,"potential bp",{"$nulls":3},0.04,0.67,205319.796875,37,{"v":2.0646312846958974,"d":"2.06"},{"v":0.26116832675579177,"d":"0.261"},"H","pos",10,50877.140625,142085.71875,174971.53125,185388.1875,165666.015625,202056.8125,193077.359375,205319.796875,183890.703125,127781.8984375,0,0,null,37,"potential bp",null,null,724,2.4916659799303824]
[521.195759975064,16.285603332519518,"C23H31N5O7S",3,"Ala-Met-Trp-Asp",1,0,"Peptide(tetra-)",2.570969704465455,{"v":38.59607288830534,"d":"38.6"},null,1244872,"L-Aspartate",388.158257643982,"potential bp",{"$nulls":3},{"v":0.2,"d":"0.20"},0.56,192100.78125,37,{"v":1.1242695891395418,"d":"1.12"},{"v":0.7518646693249084,"d":"0.752"},"H","pos",10,78904.359375,143385.984375,192100.78125,83136.8671875,137906.96875,103758.1640625,107448.9296875,142465.34375,131951.203125,158027.25,0,0,null,37,"potential bp",null,null,725,0.07086528143739527]
[73.0163853417693,16.311755065917968,"C2H3NO2",1,"Iminoglycine",0.30000001192092896,0,"Metabolism of Cofactors and Vitamins",0.07315850628779039,{"v":32.14413228297591,"d":"32.1"},null,1244872,"L-Aspartate",-60.021116989312716,"fragment?","-xC2H4O2",null,null,0.05,0.97,134248.25,37,{"v":1.8080327441294315,"d":"1.81"},{"v":0.4462472540109384,"d":"0.446"},"H","pos",10,22555.078125,120598.4453125,86422.765625,111719.28125,96103.7421875,127366.8984375,124578.0078125,134248.25,99170.7265625,121415.0234375,0,0,null,37,"fragment?",null,null,726,0.6892726252890292]
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[225.944343416941,19.81134728325733,{"$nulls":6},3.3787945689726637,null,null,1244872,null,0,"bp",{"$nulls":3},0.07,0.59,16959952,38,{"v":1.0319798737226744,"d":"1.03"},{"v":0.8467634117165791,"d":"0.847"},null,null,10,{"v":16959952,"d":"1.70E+07"},{"v":13136821,"d":"1.31E+07"},{"v":15388524,"d":"1.54E+07"},{"v":15916659,"d":"1.59E+07"},5989708.5,{"v":14518261,"d":"1.45E+07"},{"v":14730935,"d":"1.47E+07"},{"v":16328329,"d":"1.63E+07"},{"v":14846731,"d":"1.48E+07"},{"v":12158363,"d":"1.22E+07"},1384925.75,1282386.125,null,38,"bp",null,1,728,0.0269801089338689]
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[429.90649841646,19.761458333333334,{"$nulls":9},1244872,null,203.96215499951902,"potential bp",{"$nulls":3},0.01,0.15,6991767.5,38,{"v":0.9421581175154974,"d":"0.94"},{"v":0.6793375610976267,"d":"0.679"},null,null,10,6991767.5,5663465.5,5387041.5,5660633.5,5547613.5,5681343.5,5939476,5983754.5,5587885.5,5010949,119805.28125,111152.359375,null,38,"potential bp",null,null,730,0.1516768007885112]
[361.919211311078,19.77730577256933,{"$nulls":9},1244872,null,135.97486789413702,"potential bp",{"$nulls":3},0.05,0.06,5551604,38,{"v":0.9220293269414876,"d":"0.92"},{"v":0.21716068604885203,"d":"0.217"},null,null,10,5551604,5350828.5,4885263.5,5147151,5059017,4639200,4841304,5211058.5,5080405,4732547.5,186004.25,162199.3125,null,38,"potential bp",null,null,731,2.040960019308546]
[293.931831110694,19.777389017740834,{"$nulls":9},1244872,null,67.98748769375302,"sodium-formate","xNa-form",null,null,0.09,0.1,4160001.25,38,{"v":1.003750765030911,"d":"1.00"},{"v":0.9726300869051124,"d":"0.973"},null,null,10,4160001.25,3602348.5,3574007.75,3931388,3646905.75,3943721,3644224.5,4147240,3702830.5,3654761.5,241071.234375,222662.65625,null,38,"sodium-formate",null,null,732,0.0007514777392131862]
[419.877741926828,19.840805562337167,{"$nulls":9},1244872,null,193.93339850988698,"potential bp",{"$nulls":3},0.12,0.12,113967.2421875,38,{"v":1.0589449578203431,"d":"1.06"},{"v":0.6748071821926563,"d":"0.675"},null,null,10,91283.46875,106738.53125,96765.484375,86123.4296875,105085.390625,105501.421875,113967.2421875,95727.15625,105600.8984375,113490.8359375,16977.083984375,14636.2666015625,null,38,"potential bp",null,null,733,0.11918692589579742]
[159.961025689771,19.843110995822332,{"$nulls":9},1244872,null,-65.98331772717,"sodium-formate|O18 isotope #1","xO18",null,null,0.17,0.17,99334.84375,38,{"v":0.9328950399155642,"d":"0.93"},{"v":0.6548265794919762,"d":"0.655"},null,null,10,99334.84375,89418.0859375,83755.8359375,90110.578125,83831.53125,95383.0625,77684.34375,98402.328125,96535.4375,78407.2421875,14800.3642578125,16660.037109375,null,38,"sodium-formate|O18 isotope #1",null,null,734,0.1520480408601076]
[351.890409686713,19.863680352105,{"$nulls":9},1244872,null,125.94606626977199,"potential bp",{"$nulls":3},0.04,0.12,98193.9921875,38,{"v":0.9606101078670731,"d":"0.96"},{"v":0.7203481263754847,"d":"0.720"},null,null,10,78490.6875,92798.6953125,98193.9921875,91555.75,91007.15625,95973.5,80220.7734375,84321.5390625,89331.421875,90006.4140625,22348.6953125,16774.431640625,null,38,"potential bp",null,null,735,0.10274422221499363]
[471.917185821384,19.794933268229165,{"$nulls":9},1244872,null,245.972842404443,"473.93-H2",{"$nulls":3},0.11,0.48,72553.953125,38,{"v":1.2067526563734656,"d":"1.21"},{"v":0.651790599377607,"d":"0.652"},null,null,10,35733.29296875,72553.953125,59212.28125,65936.15625,61424.75,67334,60104.8828125,70571.0390625,61969.3984375,62206.75390625,0,0,null,38,"473.93-H2",null,null,736,0.17104084839320377]
[473.932868080395,19.81181640625,{"$nulls":9},1244872,null,247.988524663454,"471.92+H2",{"$nulls":3},0.02,0.16,54352.26953125,38,{"v":1.0205640602087815,"d":"1.02"},{"v":0.8692607593083493,"d":"0.869"},null,null,10,37557.62890625,45757.66796875,43539.75390625,54352.26953125,47281.921875,46128.61328125,43224.83203125,41803.765625,37369.69140625,34047.984375,0,0,null,38,"471.92+H2",null,null,737,0.02119113907826164]
[229.204311221601,11.375953369140616,"C13H27NO2",4,"2S-Amino-tridecanoic acid",0.1,0,0,0.5725096330301648,{"v":25.50683548953867,"d":"25.5"},null,12472,"2S-Amino-tridecanoic acid",0,"bp",{"$nulls":3},1.33,1.33,16124537,39,{"v":1.7564543730325721,"d":"1.76"},{"v":0.7349266675611485,"d":"0.735"},"H","pos",10,612711.875,8855273,558684.4375,713545,558631,720267,505546.4375,{"v":16124537,"d":"1.61E+07"},618466.5625,408858.71875,0,0,null,39,"bp",null,1,738,0.08223286260521873]
[704.582666131859,8.05781849048755,"C39H81N2O6P",1,"[SP (16:0)] N-(hexadecanoyl)-sphinganine-1-phosphocholine",0.1,0,"Lipids: Sphingolipids",-0.005489974644551761,{"v":6.922698632962116,"d":"6.9"},null,1244872,"[SP (16:0)] N-(hexadecanoyl)-sphinganine-1-phosphocholine",0,"bp",null,0.4,"x2+xNa+xC13",0.16,1.41,15813076,40,{"v":2.8741964684909562,"d":"2.87"},{"v":0.2923509599025957,"d":"0.292"},"H","pos",9,0,6570137.5,{"v":15813076,"d":"1.58E+07"},{"v":14665667,"d":"1.47E+07"},{"v":14578501,"d":"1.46E+07"},{"v":13288454,"d":"1.33E+07"},{"v":10478580,"d":"1.05E+07"},8405286,7932269.5,6770794,0,0,null,40,"bp",null,1,739,1.5972516135919228]
[705.58666607242,8.05781849048755,{"$nulls":9},1244872,"[SP (16:0)] N-(hexadecanoyl)-sphinganine-1-phosphocholine",1.003999940561016,"bp|C13 isotope #1","xC13","C21","xC13x2+xO18",0.12,1.41,6844766,40,{"v":2.7458141486860335,"d":"2.75"},{"v":0.32002829403627997,"d":"0.320"},null,null,9,0,2890332,6844766,6195191.5,6328337,5733736.5,4303800,3632514.5,3505346.5,3016514,0,0,null,40,"bp|C13 isotope #1",null,1,740,1.4459381569335068]
[730.598700566097,8.073709219473367,"C41H83N2O6P",3,"SM(d18:0/18:1(9Z))",0.1,0,"Lipids: Sphingolipids",-0.24559838222814254,{"v":7.105894005813459,"d":"7.1"},null,1244872,"[SP (16:0)] N-(hexadecanoyl)-sphinganine-1-phosphocholine",26.01603443423801,"728.58+H2","C2H2",-0.9,"xC13",0.05,1.41,6240727,40,{"v":2.1452057477728332,"d":"2.15"},{"v":0.45634149914020533,"d":"0.456"},"H","pos",9,0,4850052.5,6240727,5130566,5136665.5,4844649.5,5368327,5036033.5,3810808.5,5096354,0,0,null,40,"728.58+H2",null,1,741,0.6526843475246011]
[718.598752495869,8.002196248372384,{"$nulls":9},1244872,"[SP (16:0)] N-(hexadecanoyl)-sphinganine-1-phosphocholine",14.016086364009993,"methylation (-H2O)",null,"C38","xC13",0.01,1.41,5291784,40,{"v":2.987614404468935,"d":"2.99"},{"v":0.29667728516973885,"d":"0.297"},null,null,9,0,1851626.75,5291784,3983082.75,4295679.5,3750111,2781712,2750234.75,1992642.5,1839051.25,0,0,null,40,"methylation (-H2O)",null,1,742,1.9747348267376317]
[731.602153899334,8.0657592208297,{"$nulls":9},1244872,"[SP (16:0)] N-(hexadecanoyl)-sphinganine-1-phosphocholine",27.01948776747497,"728.58+H2|C13 isotope #1","xC13","C18","xC13",0.01,1.41,2755549,40,{"v":2.0613874022793075,"d":"2.06"},{"v":0.4810164138150807,"d":"0.481"},null,null,9,0,2253776.75,2755549,2195043.75,2373911,2237295.5,2341107.25,2304799.75,1727904.125,2325032.25,0,0,null,40,"728.58+H2|C13 isotope #1",null,1,743,0.5631254665137279]
[719.602521021351,8.015459187825517,{"$nulls":9},1244872,"[SP (16:0)] N-(hexadecanoyl)-sphinganine-1-phosphocholine",15.019854889491967,"methylation (-H2O)|C13 isotope #1","xC13","C23","xC13",0.03,1.41,2235312.5,40,{"v":2.957487483168234,"d":"2.96"},{"v":0.2994739248063801,"d":"0.299"},null,null,9,0,816350.75,2235312.5,1760670.75,1937408.75,1631257.625,1235247.25,1179099.875,872068.5,817597.125,0,0,null,40,"methylation (-H2O)|C13 isotope #1",null,1,744,1.9068582661821927]
[728.582507941949,8.089607408311617,"C41H81N2O6P",2,"SM(d18:1/18:1(9Z))",0.1,0,"Lipids: Sphingolipids",-1.0184945249012483,{"v":7.288455156746273,"d":"7.3"},null,1244872,"[SP (16:0)] N-(hexadecanoyl)-sphinganine-1-phosphocholine",23.999841810089947,"730.60-H2","xNH3->ACN",-0.3,"xC13",0.01,1.41,1728807.5,40,{"v":2.0767809306678164,"d":"2.08"},{"v":0.47643396427926693,"d":"0.476"},"H","pos",9,0,1555345.5,1511313.125,1215527.5,1369221.375,1367068.625,1629159,1600952.875,1389284.5,1728807.5,0,0,null,40,"730.60-H2",null,1,745,0.579537989786653]
[706.589894936465,8.052533241554533,{"$nulls":9},1244872,"[SP (16:0)] N-(hexadecanoyl)-sphinganine-1-phosphocholine",2.0072288046060294,"bp|C13 isotope #2","xC13","C16","xC13",0.08,1.41,1578265.625,40,{"v":2.76743443150569,"d":"2.77"},{"v":0.3227715193871846,"d":"0.323"},null,null,9,0,676563.5,1578265.625,1363174.625,1497950.75,1310976.125,986695.625,885649.5,770021.9375,670724,0,0,null,40,"bp|C13 isotope #2",null,1,746,1.5278323667836085]
[690.568406025889,8.1134295993381,{"$nulls":9},1244872,"[SP (16:0)] N-(hexadecanoyl)-sphinganine-1-phosphocholine",-14.014260105970038,"methylation (-H2O)",null,"C41","xC13",0.15,1.41,1136676.75,40,{"v":2.859645454318522,"d":"2.86"},{"v":0.29617667190871827,"d":"0.296"},null,null,9,0,461941.53125,1136676.75,936763.8125,969203.0625,941304.75,729428.625,591560.375,559289.125,451094.1875,0,0,null,40,"methylation (-H2O)",null,1,747,1.5877152988729462]
[744.613534924796,8.031340705023867,{"$nulls":9},1244872,"[SP (16:0)] N-(hexadecanoyl)-sphinganine-1-phosphocholine",40.030868792936985,"acetone condisation after dehydration",null,"C48","xC13",0.04,1.41,451876.875,40,{"v":1.95028476961928,"d":"1.95"},{"v":0.5159743089755282,"d":"0.516"},null,null,9,0,415566.1875,451876.875,325565.15625,366087.71875,390269.59375,394488,415984.40625,287640,376117.125,0,0,null,40,"acetone condisation after dehydration",null,1,748,0.45031562361895233]
[352.291887312855,8.0366406476056,{"$nulls":9},1244872,"[SP (16:0)] N-(hexadecanoyl)-sphinganine-1-phosphocholine",-352.290778819004,"multi-charged (2)","x2+",null,null,{"v":0.2,"d":"0.20"},1.41,405652.0625,40,{"v":2.6021363171025977,"d":"2.60"},{"v":0.3352156163042495,"d":"0.335"},null,null,9,0,189790.703125,389812,405652.0625,320599.53125,334746.125,281044.65625,212816.625,187963.25,159890.203125,0,0,null,40,"multi-charged (2)",null,null,749,1.136540982316926]
[707.592855688377,8.063114759657116,{"$nulls":9},1244872,"[SP (16:0)] N-(hexadecanoyl)-sphinganine-1-phosphocholine",3.0101895565179575,"bp|C13 isotope #3","xO18",null,null,0.02,1.41,283134.1875,40,{"v":3.1035826215634432,"d":"3.10"},{"v":0.2818537039260255,"d":"0.282"},null,null,9,0,113529.1640625,283134.1875,247709.625,240842.515625,234994.078125,173369.765625,178977.375,126533.421875,120241.21875,0,0,null,40,"bp|C13 isotope #3",null,null,750,2.207145098899104]
[745.617858739788,8.02605545609085,{"$nulls":9},1244872,"[SP (16:0)] N-(hexadecanoyl)-sphinganine-1-phosphocholine",41.035192607928934,"acetone condisation after dehydration|C13 isotope #1","xC13",null,null,0.09,1.41,237458.65625,40,{"v":2.184082220539032,"d":"2.18"},{"v":0.44377375230110677,"d":"0.444"},null,null,9,0,178150.4375,237458.65625,173389.28125,194094.625,154403.65625,181997.59375,207097.609375,113245.8203125,172236.25,0,0,null,40,"acetone condisation after dehydration|C13 isotope #1",null,null,751,0.687380421146412]
[758.62925407105,7.967727774160866,"C43H87N2O6P",1,"SM(d18:1/20:0)",0.1,0,"Lipids: Sphingolipids",-1.2337090749803772,{"v":5.870278044359084,"d":"5.9"},null,1244872,"[SP (16:0)] N-(hexadecanoyl)-sphinganine-1-phosphocholine",54.046587939191,"potential bp","C4H6",0.2,"xC13",0.13,1.41,230248.25,40,{"v":1.6518694639452836,"d":"1.65"},{"v":0.6316632270628444,"d":"0.632"},"H","pos",9,0,169092.171875,201461.4375,153526.328125,230248.25,189426.734375,126853.3203125,152464.875,91361.8203125,125024.609375,0,0,null,40,"potential bp",null,1,752,0.20770187282339053]
[349.286511512753,8.150511056405517,{"$nulls":9},1244872,"[SP (16:0)] N-(hexadecanoyl)-sphinganine-1-phosphocholine",-355.296154619106,"fragment?",{"$nulls":3},0.05,1.41,199781.84375,40,{"v":2.155764069558428,"d":"2.16"},{"v":0.45339876275038776,"d":"0.453"},null,null,9,0,179466.03125,191286.515625,174541.75,181164.484375,137188.9375,187104.578125,199781.84375,193624.71875,197931.90625,0,0,null,40,"fragment?",null,null,753,0.6645791482994868]
[352.793386873805,8.06047035499855,{"$nulls":9},1244872,"[SP (16:0)] N-(hexadecanoyl)-sphinganine-1-phosphocholine",-351.789279258054,"multi-charged (2)|C13 isotope #1","x2+",null,null,0.46,1.41,164101.90625,40,{"v":2.6606969528694604,"d":"2.66"},{"v":0.33742723288632526,"d":"0.337"},null,null,9,0,79868.4296875,154644,164101.90625,120831.3671875,153192.5,140591.796875,71913.890625,89659.0625,57877.1875,0,0,null,40,"multi-charged (2)|C13 isotope #1",null,null,754,0.7927741209751646]
[122.047989178895,8.85714162190755,"C6H6N2O",4,"Nicotinamide",10,"Trypanocyc_TBR","Metabolism of Cofactors and Vitamins",-0.17059766079579705,{"v":2.7510628991595203,"d":"2.8"},-0.21156513698620263,1244872,"Nicotinamide",0,"bp",null,-0.2,"xC13",0.16,0.16,15581291,41,{"v":0.9458647923843975,"d":"0.95"},{"v":0.7295854437286386,"d":"0.730"},"H","pos",10,{"v":15581291,"d":"1.56E+07"},{"v":13072095,"d":"1.31E+07"},{"v":11020853,"d":"1.10E+07"},{"v":12596560,"d":"1.26E+07"},{"v":11131015,"d":"1.11E+07"},{"v":11969854,"d":"1.20E+07"},{"v":15037492,"d":"1.50E+07"},{"v":12064737,"d":"1.21E+07"},{"v":14326924,"d":"1.43E+07"},{"v":14397623,"d":"1.44E+07"},0,0,null,41,"bp",null,1,755,0.07949628232933072]
[123.051319436251,8.859514973958333,{"$nulls":9},1244872,"Nicotinamide",1.0033302573560121,"bp|C13 isotope #1","xC13",null,null,0.17,0.17,993838.0625,41,{"v":0.9646655298388787,"d":"0.96"},{"v":0.8177353573681155,"d":"0.818"},null,null,10,976700.4375,864900.6875,756750.875,809128.5625,760060.1875,768119.4375,993838.0625,782691.0625,990801.0625,877797.3125,0,0,null,41,"bp|C13 isotope #1",null,null,756,0.03709004066397681]
[271.287688325018,8.94766174316405,{"$nulls":9},1244872,"Nicotinamide",149.239699146123,"potential bp",{"$nulls":3},0.69,0.69,958498.4375,41,{"v":1.3351977044738967,"d":"1.34"},{"v":0.7012809022274358,"d":"0.701"},null,null,10,599070.625,363726.09375,517165.46875,687774.875,657268.9375,506291.90625,958498.4375,327025.53125,638027.4375,345858.5625,0,0,null,41,"potential bp",null,null,757,0.11466916910939726]
[285.267015082238,8.96193857828775,"C17H35NO2",3,"[SP (17:0)] heptadecasphing-4-enine",0.30000001192092896,0,"Lipids: Sphingolipids",0.8240785626031284,{"v":5.85832089735162,"d":"5.9"},null,1244872,"Nicotinamide",163.219025903343,"potential bp","x-H2O",null,"x-CO2",0.74,0.74,400911.53125,41,{"v":1.0379329721466672,"d":"1.04"},{"v":0.9591476111514914,"d":"0.959"},"H","pos",10,341899.5,165732.75,262457.8125,261468.65625,277666.625,251971.1875,400911.53125,125976.71875,297715.65625,234257.328125,0,0,null,41,"potential bp",null,null,758,0.001738792255690979]
[285.303375981262,8.997679951985667,"C18H39NO",1,"[SP] 1-deoxy-sphinganine",5,0,"Lipids: Sphingolipids",0.7570237286820205,{"v":16.512224566874096,"d":"16.5"},null,1244872,"Nicotinamide",163.25538680236698,"potential bp",{"$nulls":3},0.04,0.29,290362.78125,41,{"v":1.052415777718851,"d":"1.05"},{"v":0.841501337342796,"d":"0.842"},"H","pos",10,191284,290362.78125,178270.09375,230165.5625,200283.90625,209767.203125,245605.578125,261287.09375,270223.8125,258077.21875,0,0,null,41,"potential bp",null,null,759,0.03166976667625589]
[79.0421951381155,8.8650469230883,"C5H5N",1,"Pyridine",5,0,0,-0.06150998443169851,{"v":-20.476874164249253,"d":"-20.5"},null,1244872,"Nicotinamide",-43.00579404077949,"CONH","-CHNO",null,null,0.17,0.5,241931.921875,41,{"v":0.7335661032557479,"d":"0.73"},{"v":0.5856265136118439,"d":"0.586"},"H","pos",10,241931.921875,115907.5703125,119894.0703125,112948.875,107257.0078125,104058.15625,146595.28125,115903.640625,164119.703125,117361.8046875,49561.01953125,0,null,41,"CONH",null,null,760,0.27014273537298433]
[241.277073414669,8.828545023600249,{"$nulls":9},1244872,"Nicotinamide",119.229084235774,"potential bp","x-CO2",null,null,0.14,0.41,151749.6875,41,{"v":0.8381564184362769,"d":"0.84"},{"v":0.6463948749981949,"d":"0.646"},null,null,10,140976.984375,82621.578125,123792.3125,132322.703125,151749.6875,105308.2578125,84233.65625,103176.9140625,120058.203125,66231.2578125,0,0,null,41,"potential bp",null,null,761,0.17395072262553024]
[123.045021747518,8.86190338134765,{"$nulls":9},1244872,"Nicotinamide",0.9970325686230126,"bp|N15 isotope #1","xMSnoise",null,null,0.11,0.22,126547.78125,41,{"v":0.874484813027904,"d":"0.87"},{"v":0.28573223717981494,"d":"0.286"},null,null,10,117322.0859375,106754.6328125,69298.9453125,95281.9375,66218.796875,77263.421875,105664.8125,90286.875,126547.78125,105527.2890625,0,0,null,41,"bp|N15 isotope #1",null,null,762,1.1360229451214647]
[122.146938904909,8.854973093668615,{"$nulls":9},4872,"Nicotinamide",0.09894972601401264,"potential bp","xMSnoise",null,null,{"v":0.2,"d":"0.20"},1.41,85099.4921875,41,{"v":0.8014738192346172,"d":"0.80"},{"v":0.4863548878081573,"d":"0.486"},null,null,8,85099.4921875,57650.375,0,70384.265625,0,58761.8046875,65393.13671875,49017.14453125,80271.1953125,74817.984375,0,0,null,41,"potential bp",null,null,763,0.3930651840903017]
[727.551821340729,5.598331798206667,"C41H78NO7P",12,"PE(18:1(11Z)/P-18:1(11Z))",7,0,"Lipids: Glycerophospholipids",0.33171631498072013,{"v":-7.174783779732399,"d":"-7.2"},null,1244872,"PE(18:1(11Z)/P-18:1(11Z))",0,"bp",{"$nulls":3},0.43,0.43,15224395,42,{"v":1.3166425137271736,"d":"1.32"},{"v":0.5728747978637398,"d":"0.573"},"H","pos",10,7212019.5,{"v":10524607,"d":"1.05E+07"},8079247,9467841,8992350,9230260,8128401.5,{"v":15224395,"d":"1.52E+07"},7256271,8650201,77952.640625,0,null,42,"bp",null,1,764,0.2571599359935664]
[729.567475581056,5.52204833984375,"C41H80NO7P",14,"[PE (18:1/18:1)] 1-(1Z-octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine",5,0,"Lipids: Glycerophospholipids",0.3229052006467679,{"v":-8.65533278127322,"d":"-8.7"},null,1244872,"PE(18:1(11Z)/P-18:1(11Z))",2.015654240326967,"double bond","H2",-0.8,"xC13",{"v":0.4,"d":"0.40"},0.4,4650133.5,42,{"v":1.2642582300931922,"d":"1.26"},{"v":0.5966132839483143,"d":"0.597"},"H","pos",10,2571675.25,3147131.5,2528503.75,3303286.5,3109232,2986707.25,2579915,4650133.5,2701911.75,1932850.125,0,0,null,42,"double bond",null,1,765,0.24733312949240527]
[730.571111259666,5.50061330159505,{"$nulls":9},1244872,"PE(18:1(11Z)/P-18:1(11Z))",3.0192899189370337,"double bond|C13 isotope #1","xC13",null,null,0.33,0.33,2062117.125,42,{"v":1.2815081124596315,"d":"1.28"},{"v":0.5153643157979206,"d":"0.515"},null,null,10,1132010,1473942.875,1134327.125,1429976,1470996.125,1413077.625,1277432.625,2062117.125,1285144.5,855345.875,0,0,null,42,"double bond|C13 isotope #1",null,null,766,0.3672735618728396]
[743.546742722536,5.5338866678873675,"C41H78NO8P",18,"[PE (18:0/18:2)] 1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine",5,0,"Lipids: Glycerophospholipids",0.3129898841132469,{"v":-8.422892626577358,"d":"-8.4"},null,1244872,"PE(18:1(11Z)/P-18:1(11Z))",15.99492138180699,"oxidation/reduction",{"$nulls":3},0.26,0.26,1370647,42,{"v":1.2300331757732295,"d":"1.23"},{"v":0.4906735539562669,"d":"0.491"},"H","pos",10,878635.5,1001652.25,831607.5625,998229.9375,850805.25,902765.125,942169.3125,1370647,808800.5,848608.9375,0,0,null,42,"oxidation/reduction",null,null,767,0.47070016638745205]
[795.578224973914,5.48391830444335,"C45H82NO8P",22,"PE(18:0/22:4(7Z,10Z,13Z,16Z))",5,0,"Lipids: Glycerophospholipids",0.5216006640030066,{"v":-9.410820273133803,"d":"-9.4"},null,1244872,"PE(18:1(11Z)/P-18:1(11Z))",68.02640363318494,"potential bp","C4H4O",0.3,"xC13",0.25,0.25,480104.5625,42,{"v":1.0695926225562775,"d":"1.07"},{"v":0.7904712662320665,"d":"0.790"},"H","pos",10,336637.03125,424971.625,219492.828125,293060.6875,243886.78125,213558.25,334506.4375,480104.5625,415270.78125,299007.5625,0,0,null,42,"potential bp",null,1,768,0.04843228769716176]
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[1105.68944351954,18.604700113932164,{"$nulls":9},1244872,null,863.771139052395,"potential bp",{"$nulls":3},0.03,0.1,439844.875,52,{"v":1.1530955880925993,"d":"1.15"},{"v":0.17911301909149258,"d":"0.179"},null,null,10,351960,393602.59375,400452.5,364963.8125,420880.875,366916.125,419860.0625,439844.875,377987.21875,337364.0625,0,0,null,52,"potential bp",null,null,985,3.0533125718053857]
[242.921653791629,18.6265334065755,{"$nulls":9},1244872,null,1.0033493244840201,"bp|C13 isotope #1","xC13",null,null,0.08,0.13,437499,52,{"v":1.0402054278688673,"d":"1.04"},{"v":0.6594298766583341,"d":"0.659"},null,null,10,318370.71875,353215.375,437499,363723.125,382165.71875,324683.15625,368990.84375,329596.65625,348560.71875,342494.21875,0,0,null,52,"bp|C13 isotope #1",null,null,986,0.1317899878468138]
[151.948793467484,18.621041531032834,{"$nulls":9},1244872,null,-89.969510999661,"fragment?","xFA",null,null,0.06,0.15,404583.0625,52,{"v":1.0594477294931464,"d":"1.06"},{"v":0.6840266692083719,"d":"0.684"},null,null,10,325053.71875,404583.0625,376378.5,339598.625,387409.625,401381.96875,401723.75,371288.28125,375906.5,310349.3125,7989.1982421875,11801.232421875,null,52,"fragment?",null,null,987,0.12973048732967812]
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[327.877744000742,18.5925502522785,{"$nulls":9},1244872,null,85.95943953359699,"potential bp",{"$nulls":3},0.03,0.12,282150.0625,52,{"v":1.0313944578709056,"d":"1.03"},{"v":0.7690202769359237,"d":"0.769"},null,null,10,276468.09375,234352.0625,282150.0625,281607.78125,234259.265625,236981.953125,268143.25,258713.828125,233685.984375,230652.5625,0,0,null,52,"potential bp",null,null,992,0.0690359267022442]
[446.883851439101,18.6407330322265,{"$nulls":9},1244872,null,204.96554697195603,"potential bp|C13 isotope #1","xC13",null,null,0.04,0.16,279585.0625,52,{"v":0.9900455563740026,"d":"0.99"},{"v":0.9446087808491903,"d":"0.945"},null,null,10,279585.0625,222742.421875,270194.03125,268063.71875,247974.078125,232786.40625,241497.28125,255829.8125,245015.828125,240363.59375,0,0,null,52,"potential bp|C13 isotope #1",null,null,993,0.003637982494742507]
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[531.83927151355,18.6047666422525,{"$nulls":9},1244872,null,289.920967046405,"potential bp|S34 isotope #1","xCl37",null,null,0.09,0.15,268425.84375,52,{"v":1.0449202063449612,"d":"1.04"},{"v":0.6297820214122152,"d":"0.630"},null,null,10,226872.546875,234442.328125,268425.84375,237156.78125,201339.328125,248813.75,256833.671875,225203.5625,254297.25,231188.578125,0,0,null,52,"potential bp|S34 isotope #1",null,null,995,0.20298271011913005]
[599.827283519188,18.615316772460837,{"$nulls":9},1244872,null,357.908979052043,"potential bp|S34 isotope #1","xCl37",null,null,0.14,0.2,266264.4375,52,{"v":1.0198635028719745,"d":"1.02"},{"v":0.8751550439313948,"d":"0.875"},null,null,10,190296.4375,187424.421875,266264.4375,238333.359375,191345.65625,252638.21875,173738.3125,211485.40625,200599.9375,210611.8125,0,0,null,52,"potential bp|S34 isotope #1",null,null,996,0.019640370636330912]
[718.833107003284,18.653296350549667,{"$nulls":9},1244872,null,476.914802536139,"potential bp|C13 isotope #1","xC13",null,null,0.02,1.41,257747.34375,52,{"v":2.263507177231189,"d":"2.26"},{"v":0.4261090830166128,"d":"0.426"},null,null,9,0,214038.40625,223956.15625,230755.265625,257747.34375,241636.359375,245053.28125,239424.1875,242801.28125,197386.265625,0,0,null,52,"potential bp|C13 isotope #1",null,null,997,0.7976734734970962]
[514.871322430167,18.655416463216,{"$nulls":9},1244872,null,272.953017963022,"potential bp|C13 isotope #1","xC13",null,null,0.04,0.1,252599.046875,52,{"v":0.9604130576921512,"d":"0.96"},{"v":0.6749105745356911,"d":"0.675"},null,null,10,210650.4375,242538.375,252599.046875,221572.125,212258.296875,194477.453125,211870.546875,223377.90625,222007.328125,233144.90625,0,0,null,52,"potential bp|C13 isotope #1",null,null,998,0.14002772598451235]
[447.877206776733,18.655633544921834,{"$nulls":9},1244872,null,205.95890230958798,"potential bp|S34 isotope #1","xCl37",null,null,0.01,0.22,247559.9375,52,{"v":1.0739415793326594,"d":"1.07"},{"v":0.0952678482993809,"d":"0.095"},null,null,10,206648.625,213253.609375,181077.625,197387.78125,247559.9375,241997.359375,224087.21875,226863.25,169236.703125,230656.6875,0,0,null,52,"potential bp|S34 isotope #1",null,null,999,9.389753965013016]
[683.78899191173,18.599833374023333,{"$nulls":9},1244872,null,441.87068744458503,"potential bp|S34 isotope #1","xCl37",null,null,0.02,0.16,245245.515625,52,{"v":1.1222282368438754,"d":"1.12"},{"v":0.042988812981302894,"d":"0.043"},null,null,10,198109.015625,192345.71875,245245.515625,196615.59375,214170.53125,225296.015625,222871.8125,215307.515625,183733.984375,200180.0625,0,0,null,52,"potential bp|S34 isotope #1",null,null,1000,12.592787908816051]
[379.890591853442,18.63279988606767,{"$nulls":9},1244872,null,137.972287386297,"potential bp|S34 isotope #1","xCl37",null,null,{"v":0.1,"d":"0.10"},0.11,243603.15625,52,{"v":1.1648266052100902,"d":"1.16"},{"v":0.28248024552536144,"d":"0.282"},null,null,10,179999.46875,211645.625,220029.703125,216699.265625,232045.359375,216339.703125,243603.15625,212595.46875,243479.65625,224377.703125,0,0,null,52,"potential bp|S34 isotope #1",null,null,1001,1.0614498316394658]
[667.815032973906,18.6243998209635,{"$nulls":9},1244872,null,425.896728506761,"potential bp|S34 isotope #1","xCl37",null,null,0.09,0.09,219510.3125,52,{"v":0.8351785473835746,"d":"0.84"},{"v":0.18155833973982807,"d":"0.182"},null,null,10,201303.6875,194276.265625,195877.046875,201198.4375,179703.171875,198029.125,154194.609375,176185.28125,219510.3125,209221.34375,0,0,null,52,"potential bp|S34 isotope #1",null,null,1002,3.9880422830926854]
[378.8965448021,18.637966715494667,{"$nulls":9},1244872,null,136.978240334955,"potential bp|C13 isotope #1","xC13",null,null,0.06,0.1,217256,52,{"v":0.9403704315667675,"d":"0.94"},{"v":0.3321899248210602,"d":"0.332"},null,null,10,199013.1875,189932.640625,217256,213199.59375,179055.40625,206616.984375,190200.46875,175552.6875,204131.515625,186152.296875,0,0,null,52,"potential bp|C13 isotope #1",null,null,1003,0.9055134468973466]
[244.107827572802,18.551889038085836,{"$nulls":9},1244872,null,2.1895231056570026,"potential bp",{"$nulls":3},0.14,0.17,205472.234375,52,{"v":0.917059251837823,"d":"0.92"},{"v":0.6152420045761829,"d":"0.615"},null,null,10,201577.296875,163122.625,205472.234375,160594.734375,168030.171875,144847.75,184107.9375,150343.5,161661.421875,164548.171875,23587.505859375,25924.03125,null,52,"potential bp",null,null,1004,0.17469282616867338]
[311.904011303139,18.6379498291015,{"$nulls":9},1244872,null,69.985706835994,"potential bp",{"$nulls":3},0.03,0.16,204223.34375,52,{"v":0.9752523767997356,"d":"0.98"},{"v":0.857858000638027,"d":"0.858"},null,null,10,204223.34375,164212.921875,199536.9375,159926.828125,165052.96875,185062.3125,183473.1875,175845.15625,189177.921875,193656.390625,0,0,null,52,"potential bp",null,null,1005,0.025055895429187763]
[258.895657867299,18.585333251953,{"$nulls":9},1244872,null,16.977353400154016,"salt (Na<>K)|C13 isotope #1","xC13",null,null,0.06,0.08,200792.09375,52,{"v":1.0910804376907794,"d":"1.09"},{"v":0.348561143402279,"d":"0.349"},null,null,10,187241.28125,166498.75,157883.625,158012.53125,158875.21875,145039.828125,185166.734375,200792.09375,165613.625,153648.75,0,0,null,52,"salt (Na<>K)|C13 isotope #1",null,null,1006,0.7696055826486067]
[462.858017293022,18.594933268229166,{"$nulls":9},1244872,null,220.939712825877,"potential bp|C13 isotope #1","xC13",null,null,0.01,0.17,197126.46875,52,{"v":0.9515221750464592,"d":"0.95"},{"v":0.11812831168603594,"d":"0.118"},null,null,10,177327.5625,182313.03125,157723.125,185306.40625,173835.71875,197126.46875,169463.390625,172742.609375,122386.25,155152.28125,0,0,null,52,"potential bp|C13 isotope #1",null,null,1007,4.26819214239109]
[530.8452360866,18.608049926757666,{"$nulls":9},1244872,null,288.92693161945505,"potential bp|C13 isotope #1","xC13",null,null,0.01,0.21,194435.53125,52,{"v":1.1620734692358046,"d":"1.16"},{"v":0.21582766899175063,"d":"0.216"},null,null,10,160151.8125,142041,165984.25,168906.984375,125427.1328125,122591.109375,173901.171875,177269.078125,194435.53125,144412.46875,0,0,null,52,"potential bp|C13 isotope #1",null,null,1008,3.534447505267781]
[515.864763383766,18.649649861653497,{"$nulls":9},1244872,null,273.946458916621,"potential bp|S34 isotope #1","xCl37",null,null,0.27,0.27,182213.328125,52,{"v":0.8900057420637171,"d":"0.89"},{"v":0.6408920045558927,"d":"0.641"},null,null,10,141799.453125,163867,165556.4375,182213.328125,137453.96875,154688.53125,162469.046875,109575.8515625,167044.46875,173203.25,0,0,null,52,"potential bp|S34 isotope #1",null,null,1009,0.1720736121271766]
[79.9857641661299,18.604750162760336,{"$nulls":9},1244872,null,-161.93254030101508,"fragment?|C13 isotope #1","xC13",null,null,{"v":0,"d":"0.00"},0.21,167701.6875,52,{"v":1.1116090308796773,"d":"1.11"},{"v":0.5723558819528332,"d":"0.572"},null,null,10,99747.9296875,132326.984375,167701.6875,125046.828125,159600.0625,124344.109375,128685.875,129290.6953125,135236.484375,127932.2734375,0,0,null,52,"fragment?|C13 isotope #1",null,null,1010,0.31593552677866277]
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[1076.28940344064,19.074083251953002,{"$nulls":9},1244872,null,646.3829055955069,"potential bp","xC13","C52","xC13",0.05,0.1,571814.625,55,{"v":1.0455079771058433,"d":"1.05"},{"v":0.5874077934485007,"d":"0.587"},null,null,10,497730.25,559482.75,532497.9375,551557.75,467973.75,535399.1875,533510,571814.625,501987.90625,527975.3125,0,0,null,55,"potential bp",null,2,1052,0.21917221932423406]
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[668.364262182074,19.079350179036332,{"$nulls":9},1244872,null,238.45776433694095,"potential bp","xC13",null,null,0.05,0.19,364789.15625,55,{"v":0.8498879149685252,"d":"0.85"},{"v":0.25564851380948556,"d":"0.256"},null,null,10,364789.15625,315511.875,294668.65625,223601.296875,290098.0625,259586.859375,299115.125,279064.5,309059.3125,292735.78125,0,0,null,55,"potential bp",null,null,1059,1.8423599336514676]
[1008.8021555127,19.0796498616535,{"$nulls":9},1244872,null,578.895657667567,"potential bp|C13 isotope #1","xC13",null,null,0.06,0.1,309634.78125,55,{"v":0.9002253934145372,"d":"0.90"},{"v":0.2047139203506126,"d":"0.205"},null,null,10,291134.84375,299415.90625,300196.375,261031.21875,309634.78125,295524.84375,277192,254436.78125,275190.75,288695.125,0,0,null,55,"potential bp|C13 isotope #1",null,null,1060,2.960385947393582]
[1144.77749886407,19.102916870117166,{"$nulls":9},1244872,null,714.8710010189369,"potential bp|C13 isotope #1","xC13",null,null,0.11,0.16,297380.65625,55,{"v":0.9940090822575234,"d":"0.99"},{"v":0.958126253856568,"d":"0.958"},null,null,10,252683.46875,285907.84375,270123.28125,238533.59375,297380.65625,238181.5,289011.21875,246353.4375,267234.8125,251835.765625,0,0,null,55,"potential bp|C13 isotope #1",null,null,1061,0.001780596698165467]
[804.839966740681,19.119300130208334,{"$nulls":9},1244872,null,374.933468895548,"potential bp|C13 isotope #1","xC13",null,null,0.14,0.14,294149.0625,55,{"v":0.9423369527712709,"d":"0.94"},{"v":0.6567195325466045,"d":"0.657"},null,null,10,262176.375,259497.625,292138.1875,267709.40625,243685.515625,250967.765625,270937.3125,220655.375,294149.0625,278948.46875,0,0,null,55,"potential bp|C13 isotope #1",null,null,1062,0.17844677274584222]
[90.0070758583675,19.044652642144,{"$nulls":9},1244872,null,-339.8994219867655,"fragment?","xMSnoise",null,null,0.23,0.42,239435.0625,55,{"v":1.1169114047353508,"d":"1.12"},{"v":0.7727189671529469,"d":"0.773"},null,null,10,112942.7109375,207194.9375,129844.2734375,168800.109375,158915.625,123462.7265625,207541.4375,150023.953125,141347.046875,239435.0625,19170.720703125,19297.6640625,null,55,"fragment?",null,null,1063,0.057450188208609206]
[198.983418090935,19.080110846625335,{"$nulls":9},1244872,null,-230.923079754198,"fragment?","xACN",null,null,0.02,0.07,153333.6875,55,{"v":1.0786304428692073,"d":"1.08"},{"v":0.05097530766562037,"d":"0.051"},null,null,10,118600.6484375,120867.2734375,153333.6875,144855,132381.421875,131335.9375,130766.3359375,127531.0546875,121603.171875,110557.4375,8925.1796875,8644.8271484375,null,55,"fragment?",null,null,1064,11.360372220049962]
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[467.183870647591,4.5322649637858,"C20H29N5O6S",2,"Ala-Phe-Cys-Gln",0.30000001192092896,0,"Peptide(tetra-)",0.0441958577684143,{"v":-120.64023352348319,"d":"-120.6"},null,1244872,"Met-Trp-Asp",17.026537679530975,"2M+NH3","xNH3",-0.8,"xC13",0.57,0.74,5115359,56,{"v":1.3468167004649871,"d":"1.35"},{"v":0.6862823956426201,"d":"0.686"},"H","pos",10,1337537.25,4078042.5,1589007,5102792.5,1342952,4001809.5,2178434.25,5115359,4999531,3833854.25,0,0,null,56,"2M+NH3",null,1,1067,0.10931174658235733]
[451.160656758208,4.54183654785155,"C26H23F2NO4",1,"Flucythrinate",0.30000001192092896,0,0,2.519636974566619,{"v":-21.096387816987722,"d":"-21.1"},null,1244872,"Met-Trp-Asp",1.003323790147988,"bp|C13 isotope #1","xC13",-12.9,"xNH3xC13",0.61,0.83,2186330.25,56,{"v":1.363086868494288,"d":"1.36"},{"v":0.6958581806615023,"d":"0.696"},"H","pos",10,510602.84375,1726424.75,544164.375,2079279.375,498886.34375,1711286,862932.6875,2186330.25,2125176.25,1383372.25,0,0,null,56,"bp|C13 isotope #1",null,1,1068,0.10213732865360382]
[468.187374532203,4.534661610921217,{"$nulls":6},3.7261549505905256,null,null,1244872,"Met-Trp-Asp",18.030041564143005,"2M+NH3|C13 isotope #1","xNH3","C14","xC13",0.55,0.78,1082409.375,56,{"v":1.3061602789040165,"d":"1.31"},{"v":0.7168815736253612,"d":"0.717"},null,null,10,281041,912505.8125,295066.09375,1025720,286488.375,841268.125,476554.0625,1082409.375,1030334.5625,749653.625,0,0,null,56,"2M+NH3|C13 isotope #1",null,1,1069,0.08718192290400711]
[917.341502920377,4.5282981024848,{"$nulls":9},4872,"Met-Trp-Asp",467.184169952317,"potential bp",{"$nulls":3},0.95,1.41,1054606.625,56,{"v":1.6021011873077693,"d":"1.60"},{"v":0.6997272272362622,"d":"0.700"},null,null,9,83687.390625,703265,107329.4453125,929070.9375,0,661536.6875,206170.734375,1054606.625,859782.1875,575045.8125,0,0,null,56,"potential bp",null,null,1070,0.10170610595583163]
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[914.588237816746,4.5943016052246,"C49H87O13P",11,"PI(18:0/22:4(10Z,13Z,16Z,19Z))",0.30000001192092896,0,"Lipids: Glycerophospholipids",-0.22106473818125955,{"v":-19.713516277325972,"d":"-19.7"},null,1244872,"Met-Trp-Asp",464.43090484868594,"912.57+H2","x-NH3",null,null,0.02,0.4,321504.625,56,{"v":1.1717323549996483,"d":"1.17"},{"v":0.5040577998746569,"d":"0.504"},"H","pos",10,160666.65625,228506.96875,154042.578125,275913.6875,189036.65625,191042.625,225158.78125,230848.546875,245788.890625,321504.625,0,0,null,56,"912.57+H2",null,null,1073,0.4818825131787953]
[394.094905573413,4.4936333338419505,{"$nulls":9},244872,"Met-Trp-Asp",-56.062427394647045,"butylation",{"$nulls":3},0.49,1.41,220361.859375,56,{"v":1.961670522477948,"d":"1.96"},{"v":0.5190012097930623,"d":"0.519"},null,null,8,0,156055.03125,0,220361.859375,52423.109375,165696.765625,100321.5703125,205806.984375,195265.28125,152507.03125,0,0,null,56,"butylation",null,null,1074,0.3173878693887807]
[654.559348490681,4.6562282816569,{"$nulls":9},1244872,"Met-Trp-Asp",204.402015522621,"potential bp",{"$nulls":3},{"v":0.3,"d":"0.30"},0.61,195340.34375,56,{"v":0.8330235233433141,"d":"0.83"},{"v":0.7696821807888705,"d":"0.770"},null,null,10,77315.015625,195340.34375,76180.75,103641.078125,77601.2734375,91091.0390625,89223.015625,137905.3125,110560.8515625,180432.125,0,0,null,56,"potential bp",null,null,1075,0.06358029698445906]
[469.189742939478,4.5171118600027835,{"$nulls":6},-5.044970858596004,null,null,4872,"Met-Trp-Asp",19.032409971417962,"2M+NH3|C13 isotope #2","xNH3",null,null,0.67,1.41,167341.359375,56,{"v":1.8101246329302616,"d":"1.81"},{"v":0.6024958874205175,"d":"0.602"},null,null,7,0,125457.7890625,0,153624.984375,0,143836.453125,59752.875,167341.359375,162924.484375,122982.953125,0,0,null,56,"2M+NH3|C13 isotope #2",null,null,1076,0.18909006329678843]
[135.054488760807,14.0330766805013,"C5H5N5",1,"Adenine",10,"Trypanocyc_TBR","Nucleotide Metabolism",-0.08321968528311009,{"v":2.207404810643108,"d":"2.2"},null,1244872,"Adenine",0,"bp",null,{"v":0,"d":"0.0"},"xC13",0.31,0.59,10202122,57,{"v":1.3641331989555843,"d":"1.36"},{"v":0.43810228122759215,"d":"0.438"},"H","pos",10,5366566.5,5398112.5,9470212,3887520.75,{"v":10202122,"d":"1.02E+07"},5960061,5730609,8953847,4689640,4787935.5,0,0,null,57,"bp",null,1,1077,0.7393777519829489]
[136.057852398765,14.047323404947917,{"$nulls":9},1244872,"Adenine",1.0033636379579889,"bp|C13 isotope #1","xC13",null,null,0.39,0.59,564833.6875,57,{"v":1.2097724305427386,"d":"1.21"},{"v":0.6418814782964533,"d":"0.642"},null,null,10,303737.96875,309528.09375,564833.6875,234240.921875,550703,321795.21875,268926.34375,472986.03125,201907.421875,234009.40625,0,0,null,57,"bp|C13 isotope #1",null,null,1078,0.19856410154785514]
[431.231024682421,5.788516693115233,{"$nulls":9},1244872,null,0,"bp",null,"C24","xC13xACNx-NH3",{"v":0.5,"d":"0.50"},0.5,10172324,58,{"v":0.9092859541375001,"d":"0.91"},{"v":0.860618015939728,"d":"0.861"},null,null,10,5000807.5,2548497.5,5481972,2960980.5,8511561,6089632.5,4638605,2225872,{"v":10172324,"d":"1.02E+07"},5933229.5,0,0,null,58,"bp",null,1,1079,0.019813486864638147]
[432.234401517621,5.790906677246084,"C17H32N6O7",3,"Ala-Lys-Gln-Ser",0.30000001192092896,0,"Peptide(tetra-)",2.66411161334038,{"v":-262.63751378543594,"d":"-262.6"},2.7103830517686114,1244872,null,1.0033768352000152,"bp|C13 isotope #1","xC13",null,"x-NH3",0.51,0.51,2687988.5,58,{"v":0.9471955269638077,"d":"0.95"},{"v":0.9196047633679084,"d":"0.920"},"H","pos",10,1290641.5,675271.5,1541212.75,775080.5,2075987.375,1542769.375,1265798.75,596305.25,2687988.5,1533185.5,0,0,null,58,"bp|C13 isotope #1",null,null,1080,0.006516075244232804]
[459.262290201854,5.72419494628905,"C26H37NO6",1,"Militarinone A",5,0,0,0.4359207048849062,{"v":3.916619688754545,"d":"3.9"},null,1244872,null,28.03126551943302,"natural alkane chains","C2H4",0.4,"xC13",0.83,0.83,1587477.25,58,{"v":0.9683278478007807,"d":"0.97"},{"v":0.9691281870524362,"d":"0.969"},"H","pos",10,736043.1875,287881.25,874692.1875,655313.9375,1217344.75,1118262.5,788143.5625,203350.984375,1587477.25,1259254.375,0,0,null,58,"natural alkane chains",null,1,1081,0.0009687148235629848]
[415.207712641229,5.721918334960933,"C17H29N5O7",3,"Ala-Thr-Gln-Pro",0.30000001192092896,0,"Peptide(tetra-)",2.438884606174633,{"v":-179.62650047345076,"d":"-179.6"},null,1244872,null,-16.023312041191957,"fragment?","x-NH3",null,null,0.86,0.86,1584080.75,58,{"v":0.9085597221978751,"d":"0.91"},{"v":0.9130098900416798,"d":"0.913"},"H","pos",10,805169,273341.46875,881659.875,443008.15625,1414498,866685,787063.5,192827.671875,1584080.75,902952,0,0,null,58,"fragment?",null,null,1082,0.007646562311035548]
[845.434939392983,5.907490612211666,{"$nulls":9},2472,null,414.203914710562,"potential bp","C24H30O6",null,null,1.41,1.41,1253877.375,58,{"v":0.776541657356965,"d":"0.78"},{"v":0.8770369196635719,"d":"0.877"},null,null,7,267138.4375,0,283202.71875,0,514492,409134.90625,207444.125,0,1253877.375,353762.53125,0,0,null,58,"potential bp",null,null,1083,0.01557489177937193]
[460.265773211779,5.77896998087565,"C19H36N6O7",6,"Ala-Lys-Lys-Asp",0.30000001192092896,0,"Peptide(tetra-)",2.6576276165659634,{"v":-263.3865562461012,"d":"-263.4"},null,1244872,null,29.034748529358012,"natural alkane chains|C13 isotope #1","xC13",null,null,0.77,0.77,460359.5625,58,{"v":0.8681619872357591,"d":"0.87"},{"v":0.8422497222387624,"d":"0.842"},"H","pos",10,227598.9375,113908.1015625,270622.4375,199585.59375,357796.1875,329053.84375,228484.859375,67998.5703125,460359.5625,413805,0,0,null,58,"natural alkane chains|C13 isotope #1",null,null,1084,0.026202806915135532]
[472.257479101737,5.799706204732249,{"$nulls":9},12472,null,41.026454419315996,"2M+ACN+H","xACN",null,null,1.41,1.41,319895.46875,58,{"v":0.5250890549696166,"d":"0.53"},{"v":0.7261448596477036,"d":"0.726"},null,null,8,319895.46875,0,160238.515625,77974.953125,240592.234375,146185.953125,167973.609375,0,245366.5,166519.25,0,0,null,58,"2M+ACN+H",null,null,1085,0.08839740230427416]
[118.078245395176,5.746214612325017,"C9H10",1,"alpha-Methylstyrene",0.1,0,0,-0.038998071189600095,{"v":-25.794386268779608,"d":"-25.8"},null,12472,null,-313.152779287245,"fragment?",{"$nulls":3},1.41,1.41,262158.0625,58,{"v":1.0146711985413892,"d":"1.01"},{"v":0.9927183816519621,"d":"0.993"},"H","pos",8,113297.0234375,0,133401.640625,92678.8671875,190794.71875,126416.6171875,114959.2265625,0,262158.0625,138894.5,0,0,null,58,"fragment?",null,null,1086,5.302733518791867e-05]
[817.417227699905,4.97280553181965,{"$nulls":9},124,null,0,"bp",null,"C43","xC13",1.41,1.41,9084561,59,{"v":4488.763,"d":"4488.76"},{"v":0.5040261755824312,"d":"0.504"},null,null,6,0,0,8214721,3893774.25,9084561,5819922,8977526,0,8005363,0,0,0,null,59,"bp",null,1,1087,0.4999203795736976]
[172.01369881097,15.829193318684883,"C3H9O6P",3,"sn-Glycerol 3-phosphate",10,"Trypanocyc_TBR","Lipid Metabolism",0.1093574069503015,{"v":-2.1681500699327363,"d":"-2.2"},0.3786597765279157,1244872,"sn-Glycerol 3-phosphate",0,"bp",null,-0.3,"x2-merxC13",0.22,0.32,8909586,60,{"v":1.4209882851427318,"d":"1.42"},{"v":0.311653228014541,"d":"0.312"},"H","pos",10,4211469,6658147,7568830,6658137.5,6012427,7230399,6536011,8909586,5147019,6492291,0,0,null,60,"bp",null,1,1088,0.9010084853020265]
[97.9768529006058,15.80292776602285,"H3O4P",1,"Orthophosphate",0.1,"TBR","Energy Metabolism",-0.4807193756340604,{"v":-2.330483522726507,"d":"-2.3"},null,1244872,"sn-Glycerol 3-phosphate",-74.03684591036419,"fragment?","-C3H6O2",null,null,0.17,1.41,801292.4375,60,{"v":2.0151293941899926,"d":"2.02"},{"v":0.49021146588507236,"d":"0.490"},"H","pos",9,0,710496.0625,779145.4375,668193.0625,588942.125,667166.9375,630449.0625,801292.4375,433367.09375,617758.6875,0,0,null,60,"fragment?",null,null,1089,0.48708114582295076]
[344.027549953978,15.800266746238416,{"$nulls":9},1244872,"sn-Glycerol 3-phosphate",172.013851143008,"2-mer","x2-mer",null,null,0.34,1.41,394133.5,60,{"v":2.3717127379636658,"d":"2.37"},{"v":0.3812901707065043,"d":"0.381"},null,null,9,0,268557.9375,377048.0625,217766.953125,206722.09375,296364.75,242808.78125,394133.5,154533.3125,232102.875,0,0,null,60,"2-mer",null,null,1090,0.7140781019203178]
[173.017068576686,15.850546773274734,{"$nulls":9},1244872,"sn-Glycerol 3-phosphate",1.003369765716002,"bp|C13 isotope #1","xC13",null,null,0.18,0.34,269549.96875,60,{"v":1.3381252295248964,"d":"1.34"},{"v":0.376003144342968,"d":"0.376"},null,null,10,136541.390625,221747.96875,222401.484375,222091.640625,209172.125,234343.875,209886.0625,269549.96875,163716.140625,197363.46875,0,0,null,60,"bp|C13 isotope #1",null,null,1091,0.6782159832584764]
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[789.399459708592,5.7997165679931495,{"$nulls":9},12472,"6alpha-Fluoro-11beta,17-dihydroxypregn-4-ene-3,20-dione",403.213456776529,"potential bp",{"$nulls":3},1.41,1.41,1577677.25,61,{"v":15.25339053719258,"d":"15.25"},{"v":0.5211826523732166,"d":"0.521"},null,null,8,103431.25,0,940517,335408.53125,481023.8125,370179.8125,1577677.25,0,299864.1875,101631.7421875,0,0,null,61,"potential bp",null,null,1094,0.4347213733642349]
[817.41691233322,5.879993756612134,{"$nulls":9},12472,"6alpha-Fluoro-11beta,17-dihydroxypregn-4-ene-3,20-dione",431.230909401157,"potential bp",{"$nulls":3},1.41,1.41,1113381.875,61,{"v":3.698016298656047,"d":"3.70"},{"v":0.5968170167832512,"d":"0.597"},null,null,8,301075.4375,0,913617.4375,244969.4375,597180.375,578193.4375,1113381.875,0,980921.375,258018.53125,0,0,null,61,"potential bp",null,null,1095,0.24801127652851138]
[337.334658889627,4.815820007324217,{"$nulls":9},1244872,null,0,"bp",null,"C20","xC13",0.75,1.21,8562779,62,{"v":0.7830869990620937,"d":"0.78"},{"v":0.8476293208539097,"d":"0.848"},null,null,10,666820.5,8562779,1286091.125,3453769,1850534.375,1099957.375,1693115.375,5534464,4911205,6580893.5,0,0,"CONTAMINANTDB_0125",62,"bp",null,1,1096,0.025992051752226148]
[338.337953934495,4.808673299153634,{"$nulls":9},1244872,null,1.0032950448679685,"bp|C13 isotope #1","xC13",null,null,0.77,1.19,1914479.875,62,{"v":0.7960405196039007,"d":"0.80"},{"v":0.8552732652769209,"d":"0.855"},null,null,10,163469.546875,1914479.875,322257.40625,836727.875,440738.8125,302979.75,376121.8125,1278010.125,1211859.125,1527397.875,0,0,null,62,"bp|C13 isotope #1",null,null,1097,0.023150412697637793]
[351.313987096982,4.848753639503751,"C22H41NO2",1,"[FA (20:2)] N-(11Z,14Z-eicosadienoyl)-ethanolamine",0.1,0,"Lipids: Fatty Acyls",0.7318159240585868,{"v":-20.690955321971813,"d":"-20.7"},null,1244872,null,13.979328207354968,"oxidation>H2O elimination",{"$nulls":3},0.57,1.41,460617.84375,62,{"v":0.6721808635968632,"d":"0.67"},{"v":0.7995502783591796,"d":"0.800"},"H","pos",9,0,460617.84375,114157.9375,240394.109375,132265.578125,108626.015625,92645.546875,216972.953125,279857.78125,397548.59375,0,0,null,62,"oxidation>H2O elimination",null,null,1098,0.05008389112679161]
[618.606161912738,4.830380588107633,{"$nulls":9},172,null,281.271503023111,"potential bp","x2-mer",null,null,1.41,1.41,325813.09375,62,{"v":0.38304306966328083,"d":"0.38"},{"v":0.64888989103982,"d":"0.649"},null,null,6,0,300072,82489.1875,208374.71875,0,0,114940.5,0,325813.09375,295952.9375,0,0,null,62,"potential bp",null,null,1099,0.16596692840199798]
[329.220352715989,9.9258516438802,{"$nulls":9},12472,null,0,"bp",{"$nulls":3},1.38,1.38,8535166,63,{"v":1.853183371928276,"d":"1.85"},{"v":0.7263645227646929,"d":"0.726"},null,null,10,174847.140625,4494489,152349.828125,188290.78125,117937.59375,193376.375,117970.09375,8535166,137336.15625,260282.671875,0,0,null,63,"bp",null,1,1100,0.0886545040849714]
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[80.5132962660489,39.6696248372395,{"$nulls":9},1244872,"Glucocapparin",-85.4922649196681,"fragment?",null,"C7","xACNxC13",0.07,0.16,8048085,64,{"v":0.8675380156823838,"d":"0.87"},{"v":0.444076023316187,"d":"0.444"},null,null,10,8048085,6384478.5,6955753.5,7027905.5,6114699.5,5545482.5,6578784.5,5942013,5914998.5,5754911.5,3996757,4248128.5,null,64,"fragment?",null,2,1102,0.5759178869730117]
[124.978954388499,39.66761067708333,{"$nulls":9},1244872,"Glucocapparin",-41.026606797217994,"2M+ACN+H","xACN","C3","xFAxC13",0.03,0.16,4236355.5,64,{"v":0.8909321669582703,"d":"0.89"},{"v":0.5094501028137043,"d":"0.509"},null,null,10,4236355.5,3375432.75,3901403.75,3757899.25,3410782.25,3198926,3457280.75,3324306.25,3402172.75,3331276,2420461.5,2546386.5,null,64,"2M+ACN+H",null,1,1103,0.45411858068929184]
[89.5185481809396,39.665638563368,{"$nulls":9},1244872,"Glucocapparin",-76.4870130047774,"fragment?",null,"C7","xC13",0.13,0.15,2191777,64,{"v":0.8960584832210585,"d":"0.90"},{"v":0.5238917704279928,"d":"0.524"},null,null,10,2191777,1774608.5,2029651,1956657.625,1658505.125,1637693.5,1943259.75,1610853.625,1630028.875,1782388.5,1245441.625,1432278,null,64,"fragment?",null,2,1104,0.2986895127539419]
[254.937040282496,39.66762491861967,{"$nulls":9},1244872,"Glucocapparin",88.93147909677901,"potential bp",null,null,"xACN",0.06,0.25,1802669.125,64,{"v":0.8957448756444542,"d":"0.90"},{"v":0.6569284930669217,"d":"0.657"},null,null,10,1802669.125,1266594.875,1577233.5,1573320,1210272.375,1174948.375,1436067.625,1313209.875,1194624.875,1228320.375,577973.25,603632.1875,null,64,"potential bp",null,null,1105,0.1692589116720428]
[101.026526009275,39.66763848198784,{"$nulls":9},1244872,"Glucocapparin",-64.979035176442,"fragment?","xACN","C9","xC13",{"v":0.1,"d":"0.10"},0.15,1757450.5,64,{"v":0.9031170539992973,"d":"0.90"},{"v":0.5259161012149353,"d":"0.526"},null,null,10,1757450.5,1425607.125,1564163.5,1654441.875,1362434.5,1276392.125,1539715.5,1334958.125,1333078.875,1315244,858480.625,983529.9375,null,64,"fragment?",null,2,1106,0.31273738391461403]
[278.903619888073,39.65966593424467,{"$nulls":9},1244872,"Glucocapparin",112.89805870235602,"potential bp",null,"C7","xCl37xACNxC13",0.02,0.2,1661858.375,64,{"v":0.900558053655707,"d":"0.90"},{"v":0.6164670977051419,"d":"0.616"},null,null,10,1661858.375,1241625.875,1370588.125,1436090.875,1294205.625,1203540.375,1326508.625,1288247.5,1336563.25,1281147.75,1031810.0625,1070625.5,null,64,"potential bp",null,1,1107,0.23409039928931097]
[59.9999717573595,39.673596869574496,{"$nulls":9},1244872,"Glucocapparin",-106.0055894283575,"fragment?",{"$nulls":3},0.14,0.22,1055347.625,64,{"v":0.8799385766631233,"d":"0.88"},{"v":0.5836590500862302,"d":"0.584"},null,null,10,1055347.625,773639.625,856614.8125,815128.1875,753354.4375,660300,885633.875,723762.5625,710034.25,753604.5625,491582.9375,551373.0625,null,64,"fragment?",null,null,1108,0.22839778168254052]
[280.900478680205,39.653652615017336,{"$nulls":9},1244872,"Glucocapparin",114.89491749448803,"potential bp|S34 isotope #1","xCl37",null,"xACN",0.05,0.24,975789.125,64,{"v":0.8861511999539308,"d":"0.89"},{"v":0.623391141026715,"d":"0.623"},null,null,10,975789.125,692350.4375,764868.875,761545.25,732588.5,683766.5,763652.8125,714571.0625,735592.125,786918.125,578873.3125,633383.9375,null,64,"potential bp|S34 isotope #1",null,null,1109,0.21794254124586837]
[170.984479188662,39.67162441677517,{"$nulls":9},1244872,"Glucocapparin",4.978918002944994,"potential bp","xFA",null,"xACN",0.09,0.13,968695.375,64,{"v":0.8919207978041671,"d":"0.89"},{"v":0.43131702120260496,"d":"0.431"},null,null,10,968695.375,808739.5625,907584.5,926759.4375,791928.9375,743511.8125,840961.125,744370.0625,828116.125,784244.1875,505563.0625,558440,null,64,"potential bp",null,null,1110,0.5284707985784586]
[282.899450401624,39.65563829210067,{"$nulls":9},1244872,"Glucocapparin",116.893889215907,"potential bp|C13 isotope #1","xC13",null,"xACN",0.04,0.26,677726.375,64,{"v":0.7913664394180003,"d":"0.79"},{"v":0.46227787358956657,"d":"0.462"},null,null,10,677726.375,465010.4375,512018.375,519646.65625,424695.15625,424069.59375,463733.46875,440590.09375,457628.4375,482745.71875,392931.03125,404365.3125,null,64,"potential bp|C13 isotope #1",null,null,1111,0.6207547152643536]
[81.0149556763297,39.679568820529504,{"$nulls":9},1244872,"Glucocapparin",-84.9906055093873,"fragment?","xC13",null,"xACN",0.06,0.24,588413.1875,64,{"v":0.8386842495394287,"d":"0.84"},{"v":0.5121242444051759,"d":"0.512"},null,null,10,588413.1875,417911.75,524140.75,476393.8125,411289.4375,388729.21875,439967.5,404021.375,411970.5625,375782.53125,281564,286666.0625,null,64,"fragment?",null,null,1112,0.43396757809280895]
[230.963795716593,39.681596883138,{"$nulls":9},1244872,"Glucocapparin",64.95823453087601,"potential bp",{"$nulls":3},{"v":0.4,"d":"0.40"},0.4,517410.875,64,{"v":0.8321527321418031,"d":"0.83"},{"v":0.6095011299949521,"d":"0.610"},null,null,10,449188.15625,345997.28125,517410.875,311199.6875,445382,261363.109375,423850,237865.734375,366130.5,207731.96875,116661.9765625,157117.453125,null,64,"potential bp",null,null,1113,0.19689158767656786]
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[720.577902685473,8.36221115677445,{"$nulls":9},1244872,"SM(d18:1/14:0)",46.041389541773015,"potential bp","C2H6O","C41","xC13",{"v":0,"d":"0.00"},1.41,5171069,66,{"v":2.2706434863141114,"d":"2.27"},{"v":0.42446874737167545,"d":"0.424"},null,null,9,0,4496164,5171069,4259807.5,4983204,4669630,5119710,5089475.5,4134664.5,5167224.5,0,0,null,66,"potential bp",null,1,1149,0.8072309324521297]
[675.539868910145,8.370159290455,{"$nulls":9},1244872,"SM(d18:1/14:0)",1.0033557664449972,"bp|C13 isotope #1","xC13",null,null,0.04,1.41,3460511.5,66,{"v":1.7949001400841145,"d":"1.79"},{"v":0.5722956812890172,"d":"0.572"},null,null,9,0,3119732.75,2762072.75,2661886.25,2224200.25,2775409.25,2725281.5,2874327.25,2597377.5,3460511.5,0,0,null,66,"bp|C13 isotope #1",null,null,1150,0.31521365175677124]
[721.581303962081,8.3516204268844,{"$nulls":9},1244872,"SM(d18:1/14:0)",47.0447908183811,"potential bp|C13 isotope #1","xC13","C23","xC13",0.03,1.41,2309004,66,{"v":2.287509723770045,"d":"2.29"},{"v":0.4199932749308792,"d":"0.420"},null,null,9,0,1919587.25,2134301,1914049.25,2091519.875,1957962.5,2243545.5,2147529,1842535.75,2309004,0,0,null,66,"potential bp|C13 isotope #1",null,1,1151,0.8267721142825369]
[722.584562110325,8.364851888020834,"C47H78O5",7,"[GL (22:1/22:6)] 1-(13Z-docosenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",0.1,0,"Lipids: Glycerolipids",-0.5091300132375314,{"v":40.22607851359069,"d":"40.2"},null,1244872,"SM(d18:1/14:0)",48.04804896662506,"potential bp|C13 isotope #2","xC13",null,null,0.01,1.41,588315.375,66,{"v":2.4181554673469887,"d":"2.42"},{"v":0.3909210884816904,"d":"0.391"},"H","pos",9,0,453927.3125,519603.25,416163,509754.375,517499,544434.75,553232.0625,408513.625,588315.375,0,0,null,66,"potential bp|C13 isotope #2",null,null,1152,1.005204908232429]
[706.56367740207,8.404551866319434,{"$nulls":9},1244872,"SM(d18:1/14:0)",32.02716425837002,"methanol","CH4O","C41","xC13",0.08,1.41,333711.78125,66,{"v":2.3906133475363034,"d":"2.39"},{"v":0.39365022779782094,"d":"0.394"},null,null,9,0,245723.25,333711.78125,260076.4375,275891.25,257381.390625,276955.03125,310474.25,282790.375,292567.03125,0,0,null,66,"methanol",null,1,1153,0.94923947296776]
[328.262999441417,8.354264888057,{"$nulls":6},5.02478106845955,null,null,1244872,"SM(d18:1/14:0)",-346.27351370228297,"fragment?",{"$nulls":3},0.01,1.41,282843.9375,66,{"v":2.2691894429712054,"d":"2.27"},{"v":0.4247413361153165,"d":"0.425"},null,null,9,0,240217.328125,192184.65625,207202.65625,170832.21875,239707.265625,275372.4375,269726.1875,204271.765625,282843.9375,0,0,null,66,"fragment?",null,null,1154,0.8049761929663741]
[707.566199366412,8.404546271430117,{"$nulls":9},1244872,"SM(d18:1/14:0)",33.02968622271203,"methanol|C13 isotope #1","xC13",null,null,0.08,1.41,149170.90625,66,{"v":2.654571123293776,"d":"2.65"},{"v":0.3414851328063451,"d":"0.341"},null,null,9,0,98103.0234375,115838.2734375,89447.3515625,100676.125,93048.4921875,122973.09375,137448.359375,101232.4375,149170.90625,0,0,null,66,"methanol|C13 isotope #1",null,null,1155,1.3396368997659753]
[167.05828472807,13.741110026041667,"C8H9NO3",9,"Pyridoxal",10,"Trypanocyc_TBR","Metabolism of Cofactors and Vitamins",0.2677393822671525,{"v":-0.6427330004217834,"d":"-0.6"},null,1244872,"Pyridoxal",0,"bp",null,null,"x-H2O",0.02,0.91,7575740,67,{"v":0.38756936962512717,"d":"0.39"},{"v":0.514018878572682,"d":"0.514"},"H","pos",10,7575740,1662836.125,1396719.5,1806932.5,1342772,1814928.875,1809713.875,1770875.25,1959319.5,2886531.5,0,0,null,67,"bp",null,1,1156,0.4577976091261098]
[149.047704211726,13.741091715494782,"C8H7NO2",8,"5,6-Dihydroxyindole",0.30000001192092896,"TBR","Amino Acid Metabolism",0.16244282357081122,{"v":37.14770145411346,"d":"37.1"},null,1244872,"Pyridoxal",-18.010580516343992,"minus h2o","x-H2O",null,null,0.02,0.93,3270947,67,{"v":0.35876057930565664,"d":"0.36"},{"v":0.5064694492259344,"d":"0.506"},"H","pos",10,3270947,683235,718545.125,710434.5625,485475.65625,707819.875,697390.6875,721213.9375,788553.375,1205480.125,0,0,null,67,"minus h2o",null,null,1157,0.48001526994050425]
[161.105198851682,15.106874898274732,"C7H15NO3",2,"L-Carnitine",10,"Trypanocyc_TBR","Amino Acid Metabolism",0.054943493733239486,{"v":-0.4817200377158592,"d":"-0.5"},null,1244872,"L-Carnitine",0,"bp",null,-0.4,"xC13",0.16,0.38,7190718.5,68,{"v":1.6523829872222255,"d":"1.65"},{"v":0.12718383110557452,"d":"0.127"},"H","pos",10,3384420.75,4194853,7190718.5,5712676,5837708,5823375,5540532.5,6983330.5,3489316.5,6031302,0,0,null,68,"bp",null,1,1158,4.463987937311884]
[131.06946733972,15.05700002034505,"C4H9N3O2",2,"Creatine",6,"TBR","Amino Acid Metabolism",-0.09659212802522983,{"v":-3.776294026120478,"d":"-3.8"},null,1244872,"L-Carnitine",-30.035731511961984,"fragment?",{"$nulls":3},0.08,0.29,1255792.25,68,{"v":1.116652999120465,"d":"1.12"},{"v":0.6755312464820967,"d":"0.676"},"H","pos",10,728531.75,1112355.875,1255792.25,917174,1145338.375,864523.875,969945.8125,1085686.875,1094120,1174987.875,0,0,null,68,"fragment?",null,null,1159,0.1434678829966076]
[162.108554529677,15.10214162190755,{"$nulls":9},1244872,"L-Carnitine",1.0033556779950175,"bp|C13 isotope #1","xC13",null,null,0.18,0.38,526993.25,68,{"v":1.6155109475117402,"d":"1.62"},{"v":0.14385016778549284,"d":"0.144"},null,null,10,247762.78125,329299,526993.25,478087.40625,430753.1875,423530.03125,407967.90625,524281.71875,258529.140625,447777.125,0,0,null,68,"bp|C13 isotope #1",null,null,1160,3.1262834423960837]
[324.036042865524,15.147279663085932,"C9H13N2O9P",4,"UMP",8,"Trypanocyc_TBR","Nucleotide Metabolism",0.5334765068052282,{"v":-1.8958571043657215,"d":"-1.9"},null,1244872,"L-Carnitine",162.930844013842,"potential bp",{"$nulls":3},0.03,0.48,239679.59375,68,{"v":1.8413992558823895,"d":"1.84"},{"v":0.12355683926853224,"d":"0.124"},"H","pos",10,100413.8671875,144404.203125,117568.75,239679.59375,163691.6875,188699.921875,229610.75,221197.0625,198418.53125,106215.8515625,0,0,null,68,"potential bp",null,null,1161,10.576532264186143]
[115.074507441771,15.193169487847218,{"$nulls":9},1244872,"L-Carnitine",-46.030691409910986,"fragment?",{"$nulls":3},0.13,0.13,155297.46875,68,{"v":1.1680452076907069,"d":"1.17"},{"v":0.36519777712085055,"d":"0.365"},null,null,10,110290.5078125,132788.984375,121838.03125,105502.8828125,137200.53125,137216.6875,155297.46875,128630.3671875,97225.3671875,112757.703125,57680.6796875,51485.99609375,null,68,"fragment?",null,null,1162,0.6853551276601136]
[331.32407199237,8.440004933675118,{"$nulls":9},14872,null,0,"bp",null,"C23","xC13",0.13,1.04,6879104,69,{"v":1.5076114166072039,"d":"1.51"},{"v":0.13656308690689614,"d":"0.137"},null,null,10,677226.5625,741288.125,2497852.25,1290902.5,6879104,1061250.625,973940.4375,1164628.5,824796.5625,1218129.5,0,0,null,69,"bp",null,1,1163,6.406370988100616]
[332.327363193371,8.44005498250325,{"$nulls":9},14872,null,1.003291201000991,"bp|C13 isotope #1","xC13",null,null,0.12,1.07,1756481,69,{"v":1.3994499067084654,"d":"1.40"},{"v":0.13152877811125946,"d":"0.132"},null,null,10,154879.625,190601.546875,581390.5,303834.84375,1756481,245197.640625,220875.40625,262608.1875,175805.21875,288377.0625,0,0,null,69,"bp|C13 isotope #1",null,null,1164,3.155514139249934]
[429.236386318001,9.302568359375,"C22H31N5O4",1,"Lys-Trp-Pro",0.1,0,"Peptide(tri-)",-2.82752955237501,{"v":-125.74410838740562,"d":"-125.7"},null,12472,"Lys-Trp-Pro",0,"bp",null,-2.2,"xC13",1.11,1.11,6804675,70,{"v":1.7668798100201462,"d":"1.77"},{"v":0.6830344077284263,"d":"0.683"},"H","pos",10,779261.4375,3534511.75,807538.3125,789259.5,1292462.875,854987.3125,817243.75,6804675,847819.9375,411761.71875,0,0,null,70,"bp",null,1,1165,0.1259627224751008]
[430.23978658874,9.300179951985665,{"$nulls":9},12472,"Lys-Trp-Pro",1.0034002707390073,"bp|C13 isotope #1","xC13",null,null,{"v":1.1,"d":"1.10"},1.1,1497400.25,70,{"v":1.7192135031701463,"d":"1.72"},{"v":0.6899496569173135,"d":"0.690"},null,null,10,182714.234375,798635.875,176828.5625,167754.859375,299318.84375,189997.21875,189750.109375,1497400.25,197754.125,105861.8515625,0,0,null,70,"bp|C13 isotope #1",null,null,1166,0.11921504814549583]
[157.146670097262,13.52942225138345,{"$nulls":9},1244872,null,0,"bp",null,"C9","xC13",{"v":0.7,"d":"0.70"},0.7,6683133.5,71,{"v":1.713528111249954,"d":"1.71"},{"v":0.5491923572494187,"d":"0.549"},null,null,10,1974056.125,3253568.5,2598872,1615056.375,3803930.75,2295111.25,2274548.25,6683133.5,2356662,1710497.125,76994.1875,53775.09765625,null,71,"bp",null,1,1167,0.33012561495866144]
[158.150018255728,13.534088236490883,{"$nulls":9},1244872,null,1.003348158466025,"bp|C13 isotope #1","xC13",null,null,{"v":0.8,"d":"0.80"},0.8,645952.4375,71,{"v":1.6027334941559626,"d":"1.60"},{"v":0.626919827022835,"d":"0.627"},null,null,10,200027.734375,313860.09375,240098.09375,134819.625,353022.375,210390.90625,177672.796875,645952.4375,204098.46875,153253.203125,0,0,null,71,"bp|C13 isotope #1",null,null,1168,0.20654444152574208]
[457.340502517854,4.973336113823783,{"$nulls":9},12472,null,0,"bp",{"$nulls":3},1.26,1.26,6648346,72,{"v":1.675710623945123,"d":"1.68"},{"v":0.7366917274376771,"d":"0.737"},null,null,10,526498.8125,3670413.75,448258.6875,519574.71875,452982.46875,535567.0625,384464.96875,6648346,505260.96875,385580.25,208036.6875,199760.5625,null,72,"bp",null,1,1169,0.08186332636044337]
[413.314346296643,4.931757100423167,{"$nulls":9},12472,null,-44.02615622121101,"fragment?","-C2H4O",null,null,1.25,1.25,6408293.5,72,{"v":1.529460988338129,"d":"1.53"},{"v":0.7731697434089794,"d":"0.773"},null,null,10,482634.09375,3972909,438646.46875,486145,404148.375,471490.78125,406285.84375,6408293.5,509756.78125,357460.40625,180415.5,197351.59375,null,72,"fragment?",null,null,1170,0.05772143273523798]
[501.366745124953,4.99907506306965,{"$nulls":6},5.734607388029868,null,null,12472,null,44.02624260709899,"potential bp","C2H4O",null,null,1.24,1.24,5196847,72,{"v":1.6729999983279085,"d":"1.67"},{"v":0.7345486564612409,"d":"0.735"},null,null,10,399285.78125,2908697,367865.1875,355903.09375,438298.3125,395709.0625,337408.1875,5196847,415971.15625,348297.5,187287.59375,182896.109375,null,72,"potential bp",null,null,1171,0.0828497999839349]
[369.347880652231,4.856251627604166,{"$nulls":9},1244872,null,-87.992621865623,"fragment?","xC13",null,null,0.92,0.92,1852715.5,72,{"v":1.2173150662321177,"d":"1.22"},{"v":0.844997992182716,"d":"0.845"},null,null,10,408931.03125,1437418.75,526082.8125,402838.5625,433562.5,512236.34375,394873.90625,1852715.5,377544,432558.75,0,0,null,72,"fragment?",null,null,1172,0.025288836034425544]
[164.068529337668,4.9583916727701665,"C6H12O5",25,"L-Rhamnose",2,"TBR","Carbohydrate Metabolism",0.36166405407333885,{"v":-121.2730850684619,"d":"-121.3"},null,1244872,null,-293.271973180186,"fragment?",{"$nulls":3},0.98,0.98,1082370.25,72,{"v":1.5339078245018472,"d":"1.53"},{"v":0.7106844837562614,"d":"0.711"},"H","pos",10,195024.859375,638393.8125,222222.015625,98352.4140625,395234.5625,247165.640625,196017.171875,1082370.25,490930.21875,248365.25,0,0,null,72,"fragment?",null,null,1173,0.10079292934935931]
[368.344519103604,4.754963853624117,"C27H44",1,"[ST] (5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene",7,0,"Lipids: Sterol lipids",0.5948337032076779,{"v":-5.15327043315213,"d":"-5.2"},null,1244872,"[ST] (5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene",0,"bp",null,-0.7,"xC13",{"v":0.9,"d":"0.90"},0.9,6388063,73,{"v":1.3004402000373645,"d":"1.30"},{"v":0.7926754311699142,"d":"0.793"},"H","pos",10,1446991.375,4548663.5,1990979.625,1368522.375,1521234.125,1630169.625,1408927.625,6388063,1334659.625,1258380.625,71380.8046875,57342.9765625,null,73,"bp",null,1,1174,0.04714627872049553]
[555.522751267172,4.789664916992183,"C34H69NO4",2,"[SP hydroxy(16:0)] N-(hexadecanoyl)-4S-hydroxysphinganine",5,0,"Lipids: Sphingolipids",0.1642906376210562,{"v":-8.567093734513268,"d":"-8.6"},null,1244872,"[ST] (5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene",187.178232163568,"potential bp",{"$nulls":3},0.43,0.43,276874.28125,73,{"v":0.9860046466925994,"d":"0.99"},{"v":0.9720358506723937,"d":"0.972"},"H","pos",10,178460.34375,252901.578125,217784.71875,168611.03125,183927.65625,227666.578125,148450.578125,276874.28125,113202.2421875,175139.4375,0,0,null,73,"potential bp",null,null,1175,0.0008270373957091553]
[336.266594568698,4.806538899739583,"C21H36O3",2,"5beta-Pregnane-3alpha,17alpha,20alpha-triol",0.1,0,0,0.4299230505345106,{"v":-56.973910024576114,"d":"-57.0"},null,24,"[ST] (5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene",-32.077924534906,"fragment?",{"$nulls":3},1.41,1.41,206661.171875,73,{"v":1.319054882685598,"d":"1.32"},{"v":0.8660911079554868,"d":"0.866"},"H","pos",6,0,156673.671875,62817.296875,0,90096.8984375,81803.5,0,206661.171875,0,90176.71875,0,0,null,73,"fragment?",null,null,1176,0.01857655448905996]
[133.019747629915,13.693551635742184,"C4H7NO2S",1,"L-thiazolidine-4-carboxylate",0.1,0,0,-0.017817542020334105,{"v":-4.9440608282777205,"d":"-4.9"},null,12472,"L-thiazolidine-4-carboxylate",0,"bp",{"$nulls":3},1.03,1.03,6310079.5,74,{"v":1.955322071749679,"d":"1.96"},{"v":0.6270115268997112,"d":"0.627"},"H","pos",10,633409.6875,3095828.25,857606.875,810166.875,891301.6875,1094341,981781.75,6310079.5,947913.1875,424462.15625,0,0,null,74,"bp",null,1,1177,0.1841903453593303]
[450.157333594085,7.161023356119784,"C20H26N4O6S",1,"Met-Trp-Asp",3,0,"Peptide(tri-)",0.05241297760446609,{"v":-39.64484547385309,"d":"-39.6"},null,1244872,"Met-Trp-Asp",0,"bp",null,-1.2,"xNH3xC13",0.92,0.92,6208216,75,{"v":1.2806414052590627,"d":"1.28"},{"v":0.7946973173441456,"d":"0.795"},"H","pos",10,3467327.25,2396360.25,1115967.5,3697030.75,696456.9375,1244752,1301065,6208216,5614710.5,4610450,0,0,null,75,"bp",null,1,1178,0.053672000207304234]
[467.183906158483,7.0343816121419165,"C20H29N5O6S",2,"Ala-Phe-Cys-Gln",0.30000001192092896,0,"Peptide(tetra-)",0.12020638771057636,{"v":-42.15890680055208,"d":"-42.2"},null,1244872,"Met-Trp-Asp",17.02657256439801,"2M+NH3","xNH3",-1.2,"xC13",0.89,0.95,2702976.5,75,{"v":1.4281981255914078,"d":"1.43"},{"v":0.7164122865977383,"d":"0.716"},"H","pos",10,1242994,1082099.375,358987.09375,1821324.5,334776.09375,733030.3125,617717.5,2702976.5,2570025,2016342.5,0,0,null,75,"2M+NH3",null,1,1179,0.1133032757012589]
[773.557402303371,7.098886718749999,{"$nulls":9},1244872,"Met-Trp-Asp",323.40006870928596,"771.54+H2","xFA","C42","xC13xCl",0.34,0.42,1367997.375,75,{"v":1.747533543662937,"d":"1.75"},{"v":0.31994857106788477,"d":"0.320"},null,null,10,660046,605249.8125,816405.375,748311.875,868786.0625,472423.75,843149.5,1367997.375,1214010.625,1358215.875,0,0,null,75,"771.54+H2",null,1,1180,1.6063506552692066]
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[468.187238726386,7.126231553819434,{"$nulls":6},3.4360866351149033,null,null,1244872,"Met-Trp-Asp",18.029905132300996,"2M+NH3|C13 isotope #1","xNH3",null,null,0.91,1.41,563499.375,75,{"v":3.128309203039413,"d":"3.13"},{"v":0.4728787554175934,"d":"0.473"},null,null,9,0,219283.703125,66808.9375,333473,63584.48046875,86599.15625,122487.8515625,563499.375,509741.40625,447930.4375,0,0,null,75,"2M+NH3|C13 isotope #1",null,null,1184,0.4489556349590015]
[1178.71270594638,7.108005608452683,{"$nulls":9},72,"Met-Trp-Asp",728.5553723522951,"potential bp|C13 isotope #1","xC13",null,null,1.41,1.41,386433.40625,75,{"v":2.460354614352837,"d":"2.46"},{"v":0.6607967602508633,"d":"0.661"},null,null,6,0,157064.109375,0,213533.75,0,64759.07421875,0,386433.40625,238155.484375,290143.1875,0,0,null,75,"potential bp|C13 isotope #1",null,null,1185,0.15117902580663167]
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[804.213471869818,7.034490152994783,{"$nulls":9},72,"Met-Trp-Asp",354.056138275733,"potential bp","C19H14O5S",null,null,1.41,1.41,205538.96875,75,{"v":1.5250269139652581,"d":"1.53"},{"v":0.8042462906597522,"d":"0.804"},null,null,5,0,108657.8671875,0,166564.5,0,0,0,165706.171875,171529.875,205538.96875,0,0,null,75,"potential bp",null,null,1188,0.041442804953587035]
[182.086738747125,23.074312591552665,"C6H12F2N2O2",1,"Eflornithine",5.5,"Drug","Xenobiotics Drugs etc",0.3226327428000863,{"v":-8.73985793259751,"d":"-8.7"},-2.5331427744441304,1244872,"Eflornithine",0,"bp",null,0.1,"xC13xNa+x-NH3x-H2Ox2-mer",0.06,0.16,6175516.5,76,{"v":4691.192,"d":"4691.19"},{"v":0.015907537921686084,"d":"0.016"},"H","pos",8,0,0,4078082,3571194.5,3769331.5,4088559,4506776,4875608,4951249.5,6175516.5,0,0,null,76,"bp",null,1,1189,297.7103629091933]
[165.060160759981,23.080312601725165,{"$nulls":9},1244872,"Eflornithine",-17.02657798714401,"minus nh3","x-NH3",null,"x-FA",0.07,0.18,685837.5,76,{"v":539.83675,"d":"539.84"},{"v":0.03555402350191171,"d":"0.036"},null,null,8,0,0,462627.21875,387354,404949.625,473517.5,513365.125,566308.375,533298.75,685837.5,0,0,null,76,"minus nh3",null,null,1190,39.89504380640286]
[183.090033509423,23.071250152587833,"C9H13NO3",3,"L-Adrenaline",0.30000001192092896,"TBR","Amino Acid Metabolism",2.695453945621227,{"v":35.95489546570886,"d":"36.0"},null,1244872,"Eflornithine",1.0032947622979975,"bp|C13 isotope #1","xC13",null,null,{"v":0,"d":"0.00"},0.19,414958.65625,76,{"v":327.269234375,"d":"327.27"},{"v":0.12507616058661475,"d":"0.125"},"H","pos",8,0,0,258116.671875,248122.453125,213915.046875,272676.84375,326980.84375,327557.625,315623.5,414958.65625,0,0,null,76,"bp|C13 isotope #1",null,null,1191,18.14286074738905]
[226.050698873286,23.06829147338867,{"$nulls":9},1244872,"Eflornithine",43.963960126161,"potential bp",{"$nulls":3},0.01,0.14,274537.625,76,{"v":235.304546875,"d":"235.30"},{"v":0.18537286705466496,"d":"0.185"},null,null,8,0,0,179892.4375,177267.328125,163133.125,189832.140625,233638.484375,236970.609375,225875.015625,274537.625,0,0,null,76,"potential bp",null,null,1192,9.370441553874501]
[119.054649722139,23.0893750508625,{"$nulls":9},1244872,"Eflornithine",-63.03208902498599,"fragment?","x-FA",null,null,0.12,0.2,152336.390625,76,{"v":105.1619609375,"d":"105.16"},{"v":0.5188480007726188,"d":"0.519"},null,null,8,0,0,91009.5,73483.1015625,75391.8359375,96644.5625,95977.5078125,114346.4140625,114730.375,152336.390625,0,0,null,76,"fragment?",null,null,1193,1.8213248743803163]
[364.173710910923,23.089354197184164,"C17H24N4O5",2,"Phe-Ala-Gln",0.30000001192092896,0,"Peptide(tri-)",-2.6335963372030826,{"v":41.70269267531224,"d":"41.7"},null,1244872,"Eflornithine",182.08697216379798,"2-mer","x2-mer",null,null,0.09,0.3,136311.515625,76,{"v":80.7745859375,"d":"80.77"},{"v":0.7115858139759548,"d":"0.712"},"H","pos",8,0,0,65820.515625,46714.703125,43979.125,37241.47265625,75414.40625,86134.765625,89022.2578125,136311.515625,0,0,null,76,"2-mer",null,null,1194,1.0945865212390058]
[164.076132698955,23.083291371663332,{"$nulls":9},1244872,"Eflornithine",-18.01060604816999,"minus h2o","x-H2O",null,null,0.09,0.09,95162.9140625,76,{"v":81.7859296875,"d":"81.79"},{"v":0.7020530787700645,"d":"0.702"},null,null,8,0,0,75677.640625,72034.359375,59845.3515625,66461.6953125,76492.6328125,87079.2265625,86567.734375,95162.9140625,0,0,null,76,"minus h2o",null,null,1195,1.1224361529710334]
[204.068722804511,23.074333445230998,{"$nulls":9},1244872,"Eflornithine",21.981984057386,"2M+Na","xNa+",null,null,{"v":0.1,"d":"0.10"},0.17,60747.96484375,76,{"v":51.289775390625,"d":"51.29"},{"v":0.9644413302831288,"d":"0.964"},null,null,8,0,0,40724.40625,32025.587890625,31849.705078125,40802.609375,47788.2421875,54791.30859375,59409.953125,60747.96484375,0,0,null,76,"2M+Na",null,null,1196,0.44378126755753167]
[219.110816146987,6.684281717936184,"C9H17NO5",1,"Pantothenate",4,"Trypanocyc_TBR","Amino Acid Metabolism",0.6670007763306773,{"v":-7.03363396472624,"d":"-7.0"},-2.390807399659827,1244872,"Pantothenate",0,"bp",null,-4.8,"xC13",0.26,0.26,6127966.5,77,{"v":2.606328670030406,"d":"2.61"},{"v":0.16875104257808515,"d":"0.169"},"H","pos",10,2211225.25,1727596,1694100.875,2211549,4758991.5,5226918.5,4179478.25,6086384.5,5569297.5,6127966.5,0,0,null,77,"bp",null,1,1197,5.171770328156197]
[145.157931781107,26.951683349609333,"C7H19N3",1,"Spermidine",0.1,"Trypanocyc_TBR","Amino Acid Metabolism",0.2189416283760062,{"v":-135.25559232236822,"d":"-135.3"},null,244872,"Spermidine",0,"bp",null,{"v":0,"d":"0.0"},"xC13",0.06,1.41,5982236,78,{"v":2.058083395465314,"d":"2.06"},{"v":0.48101897253787435,"d":"0.481"},"H","pos",8,0,5558731.5,0,5404368.5,4669458.5,5763881.5,5458097,5982236,5327353.5,5585159.5,2691359.5,2457322.25,null,78,"bp",null,1,1198,0.5548372804476923]
[146.161246605131,26.879866536458334,{"$nulls":9},244872,"Spermidine",1.0033148240239882,"bp|C13 isotope #1","xC13",null,null,0.02,1.41,458918.5,78,{"v":2.072801055917893,"d":"2.07"},{"v":0.47757148406257627,"d":"0.478"},null,null,8,0,424677.90625,0,430967.3125,359586.59375,458918.5,434740.3125,445532.5,428611.9375,448932.46875,213472.375,195774.140625,null,78,"bp|C13 isotope #1",null,null,1199,0.5750796649833864]
[414.204364378112,5.87882166544595,"C24H30O6",4,"Magnoshinin",0.30000001192092896,0,0,0.3002820830396705,{"v":6.443836656460541,"d":"6.4"},-1.3414178856142123,1244872,"Magnoshinin",0,"bp","x-NH3",null,null,0.85,0.85,5864592.5,79,{"v":0.8649772386344048,"d":"0.86"},{"v":0.8704503338862926,"d":"0.870"},"H","pos",10,3122041.5,1001804.875,2506186,1734308.875,5039493,3426862.75,2854270,712763.25,5864592.5,3560222.5,0,0,null,79,"bp",null,1,1200,0.017069999962981097]
[89.0476480857288,16.547018093532984,"C3H7NO2",9,"beta-Alanine",8,"Trypanocyc_TBR","Nucleotide Metabolism",-0.3583953136613333,{"v":2.429338464673825,"d":"2.4"},-0.3583953136613333,1244872,"beta-Alanine",0,"bp",{"$nulls":3},0.08,0.17,5763065,80,{"v":0.8748979815058503,"d":"0.87"},{"v":0.1783529897941445,"d":"0.178"},"H","pos",10,2668077.5,2520320,5763065,4511422.5,2753786.75,2264491.75,2392178.5,2147140,3770675.5,3345156.5,271418.375,224106.421875,null,80,"bp",null,1,1201,2.572810107000571]
[173.141608521633,12.867996826171867,"C9H19NO2",4,"[FA amino(9:0)] 9-amino-nonanoic acid",7,0,"Lipids: Fatty Acyls",0.16473011854512665,{"v":14.502882850859063,"d":"14.5"},null,1244872,"[FA amino(9:0)] 9-amino-nonanoic acid",0,"bp",null,0.2,"xC13",0.12,0.87,5673763.5,81,{"v":1.9614306461349917,"d":"1.96"},{"v":0.34859255329276007,"d":"0.349"},"H","pos",10,955500.5,4005614.5,4763012.5,5458978,4341339,5234714,5294562,4436321,5673763.5,2841388.5,0,0,null,81,"bp",null,1,1202,1.1330279435832866]
[174.144944637769,12.872751668294265,{"$nulls":9},1244872,"[FA amino(9:0)] 9-amino-nonanoic acid",1.0033361161359835,"bp|C13 isotope #1","xC13",null,null,0.04,0.89,573949,81,{"v":2.0028425926784843,"d":"2.00"},{"v":0.35377680472077044,"d":"0.354"},null,null,10,82366.25,358945.21875,442046.28125,573949,428634.3125,466099.71875,454752.6875,429124.71875,485426.28125,295700.15625,0,0,null,81,"bp|C13 isotope #1",null,null,1203,1.2693305708562141]
[167.058275472946,12.917953389485666,"C8H9NO3",9,"Isopyridoxal",6,"TBR","Metabolism of Cofactors and Vitamins",0.2123387987070081,{"v":4.953857266270607,"d":"5.0"},null,1244872,"[FA amino(9:0)] 9-amino-nonanoic acid",-6.083333048686995,"fragment?",{"$nulls":3},0.19,0.38,381131.90625,81,{"v":1.3284740599070621,"d":"1.33"},{"v":0.42389802534099297,"d":"0.424"},"H","pos",10,182582.765625,314137.15625,271962.1875,343681.96875,218205.78125,381131.90625,286107.21875,373772.3125,302030.84375,325968.28125,0,0,null,81,"fragment?",null,null,1204,0.5325974235103413]
[197.080095224942,12.838135217737266,"C8H11N3O3",3,"N-Acetyl-L-histidine",0.1,0,0,0.28021580471820684,{"v":24.97653167213901,"d":"25.0"},null,1244872,"[FA amino(9:0)] 9-amino-nonanoic acid",23.938486703308996,"potential bp",{"$nulls":3},0.21,1.41,161193.78125,81,{"v":2.900451035258052,"d":"2.90"},{"v":0.2783658121126022,"d":"0.278"},"H","pos",9,0,73818.0234375,161193.78125,88088.609375,98330.21875,115714.8046875,91264.1796875,122841.3828125,120039.1015625,112330.3828125,0,0,null,81,"potential bp",null,null,1205,1.526521944166656]
[156.995592237173,42.0767639160155,{"$nulls":6},-4.1896722182184805,null,null,124,null,0,"bp",{"$nulls":3},0.33,0.49,5669519,82,{"v":0.6170286538234541,"d":"0.62"},{"v":0.45871431224228765,"d":"0.459"},null,null,10,5669519,2740850.75,4514859,2351935,3810575.25,2253105.25,3205500.25,1983938.875,2933400.5,1820471.25,1812621.625,2115734,null,82,"bp",null,1,1206,0.5151492099406944]
[175.00617797498,42.2168752034505,{"$nulls":9},124,null,18.01058573780699,"plus h2o","H2O",null,null,0.35,0.42,799830.3125,82,{"v":0.6444691476675344,"d":"0.64"},{"v":0.4258629124249864,"d":"0.426"},null,null,10,799830.3125,436681.75,689926.6875,381002.25,538124.8125,364969,497884.71875,299009.15625,457856.71875,266133.65625,245468.90625,340180.125,null,82,"plus h2o",null,null,1207,0.5636877759929759]
[145.1579135095,24.877083333333335,"C7H19N3",1,"Spermidine",0.1,"Trypanocyc_TBR","Amino Acid Metabolism",0.09306761794663816,{"v":-154.87450218898593,"d":"-154.9"},null,244872,"Spermidine",0,"bp",null,0.1,"xC13",{"v":0,"d":"0.00"},1.41,5495107,83,{"v":2.228966998942658,"d":"2.23"},{"v":0.43482382419911514,"d":"0.435"},"H","pos",8,0,4913736.5,0,4370299.5,4808466,5139321.5,5457449.5,5495107,4867199.5,5027458,3357703,3691072.75,null,83,"bp",null,1,1208,0.755135591166864]
[146.16125007469,24.75478352864583,{"$nulls":9},244872,"Spermidine",1.0033365651900112,"bp|C13 isotope #1","xC13",null,null,{"v":0,"d":"0.00"},1.41,428943.75,83,{"v":2.281613188313659,"d":"2.28"},{"v":0.42181919353817243,"d":"0.422"},null,null,8,0,375980.59375,0,378408,372751.5,406976.96875,428943.75,428898.53125,393900.625,409227.21875,280634.75,316973.25,null,83,"bp|C13 isotope #1",null,null,1209,0.8212661703504692]
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[730.534538583465,7.351074930826816,{"$nulls":9},1244872,"[PC (14:0/18:2)] 1-tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",1.0030061756499435,"732.55-H2","xC13",null,null,0.09,0.28,2405496.75,84,{"v":0.8545258360466613,"d":"0.85"},{"v":0.5490612267845966,"d":"0.549"},null,null,10,2405496.75,1699279.375,1140665.625,1060030.125,859206.625,990629.625,1869835.75,1637801.5,1383975.5,2065167.375,0,0,null,84,"732.55-H2",null,null,1211,0.3226437633721276]
[780.550267277953,7.282246653238917,{"$nulls":9},1244872,"[PC (14:0/18:2)] 1-tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",51.01873487013802,"potential bp","xC13",null,null,0.12,0.2,882182.6875,84,{"v":0.7766067732595651,"d":"0.78"},{"v":0.14203457158112273,"d":"0.142"},null,null,10,882182.6875,772367.8125,533475.8125,566896,380914.25,508934.84375,698197.25,586737.875,658894.375,651524.1875,0,0,null,84,"potential bp",null,null,1212,2.790064959791129]
[758.599326063594,7.380697292751734,{"$nulls":9},4872,"[PC (14:0/18:2)] 1-tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",29.06779365577904,"potential bp",{"$nulls":3},0.07,0.34,800482.625,84,{"v":1.1867273530180222,"d":"1.19"},{"v":0.15731250391792925,"d":"0.157"},null,null,6,633654.4375,655693.6875,0,0,0,0,800482.625,729622.0625,319824.46875,523742,0,0,null,84,"potential bp",null,null,1213,5.262781115552393]
[732.5507655634,7.3463300069173165,{"$nulls":9},1244872,"[PC (14:0/18:2)] 1-tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",3.0192331555849705,"730.53+H2","xC13",null,null,0.02,0.28,767238.4375,84,{"v":0.8182520562622954,"d":"0.82"},{"v":0.5302009920446474,"d":"0.530"},null,null,10,767238.4375,511488.71875,403800.78125,383381.8125,354814.5,358181.125,529676.75,516644.375,463790.40625,453711.8125,0,0,null,84,"730.53+H2",null,null,1214,0.4118207314208643]
[175.030340235135,7.370079956054683,{"$nulls":9},1244872,"[PC (14:0/18:2)] 1-tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",-554.50119217268,"fragment?",{"$nulls":3},0.04,0.5,549187.6875,84,{"v":1.0959096968792603,"d":"1.10"},{"v":0.6149351310273592,"d":"0.615"},null,null,10,368692.78125,488052.25,329805.59375,264060.8125,529001.5625,253378.75,482839.28125,456075.90625,434099.15625,549187.6875,0,0,null,84,"fragment?",null,null,1215,0.2256216055221185]
[223.066824668527,7.241874949137367,{"$nulls":9},1244872,"[PC (14:0/18:2)] 1-tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",-506.464707739288,"fragment?",{"$nulls":3},0.38,0.46,357484.875,84,{"v":1.097981893957334,"d":"1.10"},{"v":0.8431016428827103,"d":"0.843"},null,null,10,340335.3125,174057.875,154921.296875,157682.109375,177438.484375,153807.375,207309.53125,357484.875,157807.609375,147779.40625,0,0,null,84,"fragment?",null,null,1216,0.025301208693703385]
[189.972146552514,40.37662523057716,{"$nulls":11},0,"bp",null,null,"xCl37",0.02,0.04,5233828.5,85,{"v":0.958887859372699,"d":"0.96"},{"v":0.15878365736745995,"d":"0.159"},null,null,10,5006679.5,4873905.5,4636461.5,4875431,5233828.5,4979300,4673132.5,4801240.5,4910386,4840035,4988527,5113550.5,null,85,"bp",null,1,1217,2.4236972092338953]
[148.945557953631,40.366569349500836,{"$nulls":11},-41.026588598882995,"2M+ACN+H","xACN",null,null,0.01,0.1,4815994,85,{"v":0.9372848082078369,"d":"0.94"},{"v":0.006999514142790968,"d":"0.007"},null,null,10,4207034,4177928,3952165.75,3990157.25,4815994,4181635.75,3913449.25,3945648.25,4021525.75,4035177.75,4237318.5,4406504,null,85,"2M+ACN+H",null,null,1218,73.39252582658462]
[191.969036536062,40.382624986436504,{"$nulls":11},1.9968899835479874,"potential bp","xCl37",null,null,0.01,0.06,3029204,85,{"v":0.9232851515082199,"d":"0.92"},{"v":0.06895371320603588,"d":"0.069"},null,null,10,2922784.25,2836977.5,2682166.75,2827995.5,3029204,2767504.25,2634025.75,2683876.75,2639442.75,2773569.5,2867916,2946196.5,null,85,"potential bp",null,null,1219,9.912732128952468]
[152.941219797741,40.30074971516917,{"$nulls":11},-37.03092675477299,"fragment?",{"$nulls":3},{"v":0,"d":"0.00"},0.29,2302296,85,{"v":0.9417595712374013,"d":"0.94"},{"v":0.002623227640961565,"d":"0.003"},null,null,10,1585064.875,1591424.875,2302296,1529407.375,1501895.625,1622361.25,1499180.5,1492309.125,1630130.25,1571228.625,1596779.125,1785225.75,null,85,"fragment?",null,null,1220,195.2027164647974]
[304.867036174447,40.37868109809017,{"$nulls":11},114.89488962193298,"potential bp",{"$nulls":3},0.04,0.07,505939.78125,85,{"v":0.9093886685035519,"d":"0.91"},{"v":0.2937961164642019,"d":"0.294"},null,null,10,505939.78125,456933.375,433644.40625,428502.71875,437815.25,436219.96875,425571.75,450054.1875,448441.75,434296.5625,465703.875,752025.1875,null,85,"potential bp",null,null,1221,1.268249339978157]
[306.865534160797,40.284388902452164,{"$nulls":11},116.89338760828298,"potential bp",null,null,"xCl37",0.09,0.13,403062.5,85,{"v":0.9835600451615496,"d":"0.98"},{"v":0.8744932037746826,"d":"0.874"},null,null,10,379095,332378.59375,310162.15625,314105.84375,316978.96875,330754.46875,327022.8125,372754.1875,333443.4375,403062.5,328742.6875,353193.15625,null,85,"potential bp",null,null,1222,0.01600576826884863]
[92.4965385294916,40.50625,{"$nulls":11},-97.4756080230224,"fragment?",{"$nulls":3},0.11,0.11,350577.5625,85,{"v":0.8715023274315903,"d":"0.87"},{"v":0.25932787573119787,"d":"0.259"},null,null,10,350577.5625,321099,290467,300820.3125,339520.09375,336353,314476.8125,270890.875,330273.53125,296942.21875,328047.71875,402615.4375,null,85,"fragment?",null,null,1223,1.3452467194044386]
[345.893635720759,40.498346625434,{"$nulls":11},155.921489168245,"potential bp",{"$nulls":3},0.05,0.09,253645.015625,85,{"v":0.9846432342864488,"d":"0.98"},{"v":0.8478801290513902,"d":"0.848"},null,null,10,253645.015625,225032.4375,216887.765625,234030.6875,223353.6875,231635.015625,227806.515625,243520,218970.515625,247055.78125,244336.71875,254424.921875,null,85,"potential bp",null,null,1224,0.025355023477946402]
[308.86257062839,40.294639078776,{"$nulls":11},118.89042407587601,"potential bp|S34 isotope #1","xCl37",null,null,0.03,0.08,192489.859375,85,{"v":0.9264366804765438,"d":"0.93"},{"v":0.3969164710281572,"d":"0.397"},null,null,10,190830.765625,170734.875,151935.75,170760.984375,174006.5,175192.6875,171110.15625,163857.515625,192489.859375,171213.5625,232816.15625,166732.203125,null,85,"potential bp|S34 isotope #1",null,null,1225,0.7749575379343412]
[194.971158793452,40.27463921440967,{"$nulls":11},4.9990122409379865,"potential bp",{"$nulls":3},0.08,0.09,121699.75,85,{"v":0.9958151383697116,"d":"1.00"},{"v":0.9516353467207939,"d":"0.952"},null,null,10,115501.421875,112394.03125,109574.0390625,118849.6640625,106568.5234375,121699.75,107258.2421875,119683.5,111691.34375,121113.734375,117436.1953125,121893.1953125,null,85,"potential bp",null,null,1226,0.0027723373179265225]
[303.292769397335,8.567290200127482,{"$nulls":9},14872,null,0,"bp",null,"C19","xC13",0.02,1.03,5224818.5,86,{"v":1.1324128472534531,"d":"1.13"},{"v":0.1709340838143551,"d":"0.171"},null,null,10,595913.6875,544367,2131937.25,940414.8125,5224818.5,816498.375,634695.6875,656572.8125,735417.8125,1043233.25,63601.9453125,82511.78125,null,86,"bp",null,1,1227,3.635159710813982]
[304.296032875975,8.537705027262367,{"$nulls":9},14872,null,1.003263478640008,"bp|C13 isotope #1","xC13",null,null,0.01,1.05,1106781.875,86,{"v":1.0917315511665688,"d":"1.09"},{"v":0.5681104814344028,"d":"0.568"},null,null,10,154139.59375,122623.2265625,463538.125,195139.015625,1106781.875,164678.640625,150201.0625,151949.640625,173812.515625,235623.96875,0,0,null,86,"bp|C13 isotope #1",null,null,1228,0.32345649496382084]
[129.151745141341,9.944783443874767,"C8H19N",2,"Octylamine",7,0,0,-0.037619768968744687,{"v":-4.944057075277599,"d":"-4.9"},null,1244872,"Octylamine",0,"bp",null,0.7,"xC13",0.42,0.99,5198265,87,{"v":1.425825042372909,"d":"1.43"},{"v":0.49149158329987996,"d":"0.491"},"H","pos",10,2076851,1554375.375,5198265,1488639.875,3878907.75,1343889.5,3359336.75,1818156.75,3169303.25,552872.375,277307.53125,248645.359375,"CONTAMINANTDB_0033",87,"bp",null,1,1229,0.45142494158726415]
[136.073549006765,9.954473470052083,"C5H12O4",2,"D-Apiitol",5,0,0,-0.08078891285056132,{"v":-10.36626005224587,"d":"-10.4"},null,1244872,"Octylamine",6.92180386542401,"potential bp",{"$nulls":3},0.93,0.93,1592673.375,87,{"v":2.8281598071560956,"d":"2.83"},{"v":0.5051951018742449,"d":"0.505"},"H","pos",10,409958.96875,268724.65625,987387.5625,401838.09375,988160.8125,543252.125,1592673.375,326752.375,551103.875,219327.125,0,0,null,87,"potential bp",null,null,1230,0.47440310343803027]
[130.155084346017,9.949118607132515,{"$nulls":9},12448,"Octylamine",1.0033392046759957,"bp|C13 isotope #1","xC13",null,null,0.39,1.41,491264.1875,87,{"v":1.5502818672748782,"d":"1.55"},{"v":0.41483129876166036,"d":"0.415"},null,null,9,152188.671875,136444.515625,491264.1875,149416.734375,324822.90625,92741.40625,284828.84375,162633.953125,268192.5625,0,0,0,null,87,"bp|C13 isotope #1",null,null,1231,0.8309527680554324]
[537.512353487582,4.82046498616535,"C34H67NO3",4,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine",7,0,"Lipids: Sphingolipids",0.4715941873159084,{"v":-7.873410862311196,"d":"-7.9"},null,1244872,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine",0,"bp",null,0.1,"x-H2OxC13x-H2O",0.29,0.47,5181530,88,{"v":0.954953057461734,"d":"0.95"},{"v":0.8580478817035454,"d":"0.858"},"H","pos",10,4004515.75,3942194.5,3023845.25,4374847,2592785.75,5181530,3005105.25,4583630,2620419,3335313.25,0,0,null,88,"bp",null,1,1232,0.025674156835961567]
[538.515696103616,4.868021647135417,{"$nulls":9},1244872,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine",1.0033426160340468,"540.53-H2","xC13",null,"x-H2O",0.37,0.5,1941666.875,88,{"v":0.9562838157191075,"d":"0.96"},{"v":0.8888667512080749,"d":"0.889"},null,null,10,1470190.25,1527052.125,807840.0625,1068939.25,931707.6875,1941666.875,1061848,1804366.375,916573.75,1139605.75,0,0,null,88,"540.53-H2",null,null,1233,0.015479051823103046]
[539.529640781599,4.849059956868484,{"$nulls":6},3.504512231407477,null,null,1244872,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine",2.0172872940170237,"double bond",null,"C32","xC13",{"v":0.2,"d":"0.20"},0.38,1142205.625,88,{"v":0.8505611876622962,"d":"0.85"},{"v":0.41072723804504974,"d":"0.411"},null,null,10,658332,598388.875,656143.0625,1142205.625,420563.28125,649880.1875,460186,608732,423056.125,338763.53125,0,0,null,88,"double bond",null,1,1234,0.6872791791720029]
[519.501678587063,4.871431801535866,{"$nulls":9},1244872,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine",-18.010674900519007,"minus h2o","x-H2O","C37","xC13",0.29,0.43,1075132.375,88,{"v":0.9546510374886873,"d":"0.95"},{"v":0.8538673212438184,"d":"0.854"},null,null,10,927705.4375,840696.375,686900.5625,1022386.0625,574883.625,1075132.375,673727.875,1014478.75,373485.03125,585577.5,49617.5078125,0,null,88,"minus h2o",null,1,1235,0.02599926358609368]
[519.501619327657,4.789350012576933,{"$nulls":9},1244872,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine",-18.01073415992505,"minus h2o","x-H2O","C37","xC13",0.19,0.43,1075132.375,88,{"v":0.8831412713788993,"d":"0.88"},{"v":0.5044203408218209,"d":"0.504"},null,null,10,927705.4375,840696.375,686900.5625,1022386.0625,574883.625,1075132.375,673727.875,888020.75,575860.625,739156.5,49617.5078125,0,null,88,"minus h2o",null,1,1236,0.3991767866165176]
[509.480922276555,4.79440826416015,"C32H63NO3",1,"N-(Tetradecanoyl)-sphing-4-enine",5,0,"Lipids: Sphingolipids",0.25963011285889326,{"v":-8.459682895004736,"d":"-8.5"},null,1244872,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine",-28.031431211026984,"511.50-H2","-C2H4",0.8,"xC13x-H2O",0.19,0.49,800741.6875,88,{"v":0.829639177562167,"d":"0.83"},{"v":0.36950948807513745,"d":"0.370"},"H","pos",10,695630.4375,674430.5625,411620.78125,663795,391154.71875,800741.6875,490849.65625,645806.625,463833.75,575775.25,0,0,null,88,"511.50-H2",null,1,1237,1.113559278171379]
[551.527823287029,4.792028299967433,{"$nulls":9},1244872,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine",14.015469799447033,"553.54-H2",null,"C40","xC13",0.48,0.48,725467.3125,88,{"v":0.9656787872917404,"d":"0.97"},{"v":0.9338498230785182,"d":"0.934"},null,null,10,520094.03125,602304.9375,428214.53125,653262.4375,423505.53125,718624.4375,358409.5625,725467.3125,373560.53125,441006.125,0,0,null,88,"553.54-H2",null,1,1238,0.005244015284813352]
[565.543970001273,4.877536722819,"C36H71NO3",6,"[SP (18:0)] N-(octadecanoyl)-sphing-4-enine",5,0,"Lipids: Sphingolipids",1.0078824595784146,{"v":-6.611191170994002,"d":"-6.6"},null,1244872,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine",28.031616513691006,"natural alkane chains","C2H4",null,null,0.56,0.56,509505.46875,88,{"v":1.059690095107609,"d":"1.06"},{"v":0.9104090306299674,"d":"0.910"},"H","pos",10,343932.96875,344106.75,274579.75,402733.0625,256479.25,436166.78125,219603.40625,509505.46875,243762.4375,291987.5,0,0,null,88,"natural alkane chains",null,null,1239,0.010034570743149973]
[520.504994814583,4.815749918619783,{"$nulls":9},1244872,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine",-17.007358672998976,"minus h2o|C13 isotope #1","xC13",null,null,0.33,0.43,443332.625,88,{"v":0.9732644308499809,"d":"0.97"},{"v":0.9266273829599246,"d":"0.927"},null,null,10,319453.25,283784.5625,250649.203125,369101.03125,235281.03125,443332.625,224504.5,362605.40625,217012.21875,249224.125,0,0,null,88,"minus h2o|C13 isotope #1",null,null,1240,0.006392741897511246]
[511.497045616855,4.7825165812174335,"C32H65NO3",1,"[SP (14:0)] N-(tetradecanoyl)-sphinganine",5,0,"Lipids: Sphingolipids",1.1840099121935308,{"v":-8.729366886508368,"d":"-8.7"},null,1244872,"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine",-26.015307870726986,"509.48+H2","-C2H2",null,null,0.12,0.5,419680.03125,88,{"v":0.7163258103533491,"d":"0.72"},{"v":0.24469690555255194,"d":"0.245"},"H","pos",10,356692.96875,272421.09375,228960.25,419680.03125,161793.53125,340139.9375,205735.953125,244914.6875,165590.859375,128309.3515625,0,0,null,88,"509.48+H2",null,null,1241,1.8438241047417372]
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[156.995591473546,37.616888766818505,{"$nulls":6},-4.19453620072804,null,null,12448,null,0,"bp",{"$nulls":3},0.39,0.43,3797513.5,103,{"v":0.8511086607205235,"d":"0.85"},{"v":0.6502773820699506,"d":"0.650"},null,null,10,3042575.5,2325049.5,3797513.5,2045190.75,3367269.75,1921244.25,2917124.5,1651307.625,2591543.5,1393257.375,1193526.5,1560938.375,null,103,"bp",null,1,1278,0.15084275999971045]
[175.006180154276,37.58691609700517,{"$nulls":9},12448,null,18.010588680729995,"plus h2o","H2O",null,null,0.41,0.52,566619.3125,103,{"v":0.8685277372496013,"d":"0.87"},{"v":0.7038862915971495,"d":"0.704"},null,null,10,463116.5,342735.75,566619.3125,322150.28125,552094.8125,299865.625,450455.125,249449.90625,427601.09375,196261.84375,170586.296875,217629.921875,null,103,"plus h2o",null,null,1279,0.10223964170489522]
[206.978072298126,37.58890313042534,{"$nulls":9},1,null,49.982480824579994,"potential bp",{"$nulls":3},0.36,0.49,534235.5,103,{"v":0.7966892609262447,"d":"0.80"},{"v":0.5636534944310709,"d":"0.564"},null,null,10,463576.59375,297784.75,534235.5,260920.765625,443225.21875,249105.984375,379666.59375,226901.8125,341154.5,230362.4375,256060.96875,248501.140625,null,103,"potential bp",null,null,1280,0.23572374245414104]
[883.608697055047,7.196821746826166,"C52H86NO8P",4,"PC(22:4(7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z))",7,0,"Lipids: Glycerophospholipids",-0.48997338122139744,{"v":-4.212668645121535,"d":"-4.2"},2.3154569593668377,1244872,"PC(22:4(7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z))",0,"bp",null,-2.4,"xC13",0.02,0.68,3588142.25,104,{"v":0.40466106054239864,"d":"0.40"},{"v":0.4333360513927703,"d":"0.433"},"H","pos",10,3588142.25,1253660.875,1039648.625,939293.9375,1105497,933042.0625,962601.625,996687.5625,1031056.75,1059055.625,0,0,null,104,"bp",null,1,1281,0.7621482053555256]
[879.57764584206,7.192065073649084,"C52H82NO8P",4,"PC(22:5(4Z,7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",5,0,"Lipids: Glycerophospholipids",-0.19800174136175755,{"v":-4.28159260514974,"d":"-4.3"},null,1244872,"PC(22:4(7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z))",-4.031051212986995,"877.56+H2",null,-5.9,"xC13",0.26,0.79,2752636.5,104,{"v":0.5042380760938785,"d":"0.50"},{"v":0.5379813982356446,"d":"0.538"},"H","pos",10,2752636.5,771677.875,1345260.125,1184042.375,1595077.75,1449938,726138.75,1050954.75,521999.375,713882.625,0,0,null,104,"877.56+H2",null,1,1282,0.3787848830171915]
[885.623916843737,7.196821746826166,"C52H88NO8P",3,"PC(22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",5,0,"Lipids: Glycerophospholipids",-0.952046850005498,{"v":-4.212668645121535,"d":"-4.2"},null,1244872,"PC(22:4(7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z))",2.0152197886900467,"double bond","H2",{"v":0,"d":"0.0"},"xC13",0.07,0.59,2645321,104,{"v":0.3490639817742387,"d":"0.35"},{"v":0.36414829653751885,"d":"0.364"},"H","pos",10,2645321,1081656.375,485784.28125,496005.125,558462.4375,555751.75,681767.9375,619185.625,1044129.375,892632.75,0,0,null,104,"double bond",null,1,1283,1.201649450005164]
[882.596933269351,7.189688415527333,{"$nulls":9},1244872,"PC(22:4(7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z))",-1.0117637856959618,"880.58+H2","xC13",null,null,0.26,0.78,2418705.5,104,{"v":0.37033047704770694,"d":"0.37"},{"v":0.45540050261435755,"d":"0.455"},null,null,10,2418705.5,701044.0625,831105.3125,571608.875,880809.375,737525.75,470986.84375,684351.5,552924.4375,703020.0625,0,0,null,104,"880.58+H2",null,null,1284,0.6440352453917129]
[877.56219371339,7.192065073649084,"C52H80NO8P",3,"[PC (22:6/22:6)] 1,2-di-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine",5,0,"Lipids: Glycerophospholipids",0.0384170963490275,{"v":-4.28159260514974,"d":"-4.3"},null,1244872,"PC(22:4(7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z))",-6.046503341656944,"879.58-H2",null,0.2,"xC13",0.38,0.86,2023080.125,104,{"v":0.5015940164267572,"d":"0.50"},{"v":0.5601380365466766,"d":"0.560"},"H","pos",10,2023080.125,493910.875,1140953.5,942380.3125,1337549,1223267.125,460603.625,801904,317833.75,503187.75,0,0,null,104,"879.58-H2",null,1,1285,0.3205352745948102]
[884.612374066262,7.192068430582666,{"$nulls":9},1244872,"PC(22:4(7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z))",1.003677011215018,"886.63-H2","xC13",null,null,0.06,0.7,1965188.375,104,{"v":0.4105144502209073,"d":"0.41"},{"v":0.4465058192748064,"d":"0.447"},null,null,10,1965188.375,658197.125,626792.9375,499120.03125,581217.5625,494524.8125,514426.40625,562511.25,567921.75,623222.25,0,0,null,104,"886.63-H2",null,null,1286,0.6990492296242452]
[886.627951253775,7.194435068766267,{"$nulls":9},1244872,"PC(22:4(7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z))",3.0192541987280492,"884.61+H2","xC13",null,null,0.13,0.67,1512787.5,104,{"v":0.32224773406981494,"d":"0.32"},{"v":0.3875660047696022,"d":"0.388"},null,null,10,1512787.5,540398,274169.375,275624.40625,256185.546875,299114,360747.96875,300886.40625,565253.1875,528457.5,0,0,null,104,"884.61+H2",null,null,1287,1.0201053870337589]
[880.580900486766,7.189688415527333,{"$nulls":9},1244872,"PC(22:4(7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z))",-3.0277965682809054,"878.57+H2","xNa+",null,null,0.34,0.81,1412805.625,104,{"v":0.559899524954301,"d":"0.56"},{"v":0.5802334981327179,"d":"0.580"},null,null,10,1412805.625,384929.3125,842046.9375,715071,900399.625,777245.0625,381358.75,625192.1875,262779.375,405238.1875,0,0,null,104,"878.57+H2",null,null,1288,0.2804573651471566]
[878.565151133174,7.189863021285433,"C49H83O11P",1,"archaetidylinositol",0.1,0,0,-2.445876173651128,{"v":16.549175106158064,"d":"16.5"},null,12448,"PC(22:4(7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z))",-5.043545921872919,"880.58-H2","xNa+",null,null,0.36,1.41,1160726.5,104,{"v":0.5307594855281648,"d":"0.53"},{"v":0.5651261592077936,"d":"0.565"},"H","pos",9,1160726.5,307347.0625,724914.3125,555345.0625,726038.9375,643675.8125,289195.28125,489998.6875,0,254381.296875,0,0,null,104,"880.58-H2",null,null,1289,0.308722603990732]
[863.640153336854,7.232416636149083,"C50H90NO8P",18,"[PC (20:0/22:5)] 1-eicosanoyl-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phosphocholine",5,0,"Lipids: Glycerophospholipids",-0.29718751341555366,{"v":-3.699778059154955,"d":"-3.7"},null,1244872,"PC(22:4(7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z))",-19.968543718192905,"fragment?",{"$nulls":3},0.13,0.23,514268.9375,104,{"v":0.8205128666051323,"d":"0.82"},{"v":0.4521011231361427,"d":"0.452"},"H","pos",10,514268.9375,372329.78125,319004.8125,273582.3125,306967.625,221059.109375,329057,398408.65625,286399.25,393292.875,0,0,null,104,"fragment?",null,null,1290,0.507351934323606]
[477.285320253439,7.202050103081584,"C23H44NO7P",2,"LysoPE(0:0/18:2(9Z,12Z))",0.1,0,"Lipids: Glycerophospholipids",-0.481360814275546,{"v":16.690387957274215,"d":"16.7"},null,48,"PC(22:4(7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z))",-406.32337680160794,"fragment?",{"$nulls":3},0.01,1.41,412521.59375,104,{"v":0.5632618453147872,"d":"0.56"},{"v":0.4056714799598467,"d":"0.406"},"H","pos",6,412521.59375,210950.453125,0,0,168061.3125,0,174785.859375,176392.15625,153365.34375,0,0,0,null,104,"fragment?",null,null,1291,0.9123510215986111]
[415.220669225057,9.723375142415351,{"$nulls":6},-3.0845550024124524,null,null,12472,null,0,"bp",{"$nulls":3},1.24,1.24,3569246.75,105,{"v":1.8906645772337136,"d":"1.89"},{"v":0.6898169483950496,"d":"0.690"},null,null,10,241787.921875,1773092.875,252434.1875,277223.71875,353175.34375,345196.5625,240217,3569246.75,298901.84375,221244.078125,0,0,null,105,"bp",null,1,1292,0.11992432716103897]
[183.066083368337,22.492683308919165,"C5H15NO4P",1,"Choline phosphate",10,"Trypanocyc_TBR","Lipid Metabolism",0.2368999569956161,{"v":-2.629076584765524,"d":"-2.6"},-0.47322595436111614,1244872,"Choline phosphate",0,"bp",null,{"v":0,"d":"0.0"},"xK+xNa+xC13",0.28,0.37,3490193.25,106,{"v":1.6522731206324202,"d":"1.65"},{"v":0.26762653669175074,"d":"0.268"},"H","pos",10,1289826.625,1744927.625,3490193.25,2335860.75,2869246.25,2567968.25,2002197.875,3012045,1271252,2164349,0,0,null,106,"bp",null,1,1293,1.5968494711633374]
[205.04809232223,22.480633138020835,{"$nulls":9},1244872,"Choline phosphate",21.982008953893,"2M+Na","xNa+",null,"xNa+",0.34,0.38,708476.3125,106,{"v":1.916445802404615,"d":"1.92"},{"v":0.25657813347034614,"d":"0.257"},null,null,10,226656.8125,370276.09375,696191.6875,509387.46875,602114.375,603833,435513.25,708476.3125,283694.625,489647.15625,0,0,null,106,"2M+Na",null,null,1294,1.5728698299027855]
[184.06942423046,22.483100179036335,{"$nulls":9},1244872,"Choline phosphate",1.0033408621229967,"bp|C13 isotope #1","xC13",null,null,0.21,0.43,192253.703125,106,{"v":1.825602160398921,"d":"1.83"},{"v":0.16312234077425344,"d":"0.163"},null,null,10,57781.84375,98774.890625,192253.703125,133378.234375,160712.921875,154572.9375,121215.53125,164594.78125,66747.6953125,124947.7890625,0,0,null,106,"bp|C13 isotope #1",null,null,1295,2.34497473517809]
[227.030050527661,22.442100016276,{"$nulls":9},1244872,"Choline phosphate",43.963967159324,"potential bp","xNa+",null,null,0.31,0.43,101570.4921875,106,{"v":2.058366715402631,"d":"2.06"},{"v":0.20811614297302572,"d":"0.208"},null,null,10,28170.046875,52812.13671875,85828.7265625,73553.3984375,88653.7265625,81483.8125,65120.5390625,101570.4921875,47162.77734375,81485.875,0,0,null,106,"potential bp",null,null,1296,1.8973774069918699]
[545.392821702764,5.030759769015833,{"$nulls":9},12472,null,0,"bp",{"$nulls":3},1.19,1.19,3450606.5,107,{"v":1.5780437354483732,"d":"1.58"},{"v":0.7465247195704979,"d":"0.747"},null,null,10,368344.25,2008537.75,341009.40625,338870.5625,325955.15625,332536.125,300217.25,3450606.5,337495.3125,261792.03125,176908.140625,200225.96875,null,107,"bp",null,1,1297,0.07481918067688775]
[589.419204707907,5.0962917327880835,{"$nulls":9},12472,null,44.02638300514309,"potential bp","C2H4O",null,null,{"v":1.2,"d":"1.20"},1.2,2918164,107,{"v":1.5473834585945625,"d":"1.55"},{"v":0.7576785330322997,"d":"0.758"},null,null,10,303353.3125,1736891.25,278141.6875,327382.59375,287240.03125,258351.84375,238876.6875,2918164,312292.21875,279123.5625,149544.59375,174255.453125,null,107,"potential bp",null,null,1298,0.06753768999024726]
[402.168375311385,5.0795777214898,"C22H26O7",1,"[Fv] Antiarone K",0.1,0,"Lipids: Polyketides",1.3061993518137904,{"v":-8.276717112360544,"d":"-8.3"},null,72,null,-143.224446391379,"fragment?",{"$nulls":3},1.41,1.41,1691561,107,{"v":1.6075929536581295,"d":"1.61"},{"v":0.7776480231653844,"d":"0.778"},"H","pos",6,96227.28125,956004.875,0,116195.359375,0,0,0,1691561,91969.609375,83079.875,0,0,null,107,"fragment?",null,null,1299,0.0567602358032072]
[289.261790903958,9.135333364981184,{"$nulls":9},1244872,null,0,"bp",null,"C17","x-FAxC13",{"v":0.2,"d":"0.20"},1.41,3406325.25,108,{"v":3.432888415466087,"d":"3.43"},{"v":0.2058072707856745,"d":"0.206"},null,null,9,0,1729720,375006.96875,1819537,1264094.625,3406325.25,3397449.75,2540486,2488114.5,2706805.75,0,0,null,108,"bp",null,1,1300,2.3762168310545415]
[333.288025561707,9.190907457139751,{"$nulls":9},244872,null,44.026234657749,"potential bp","xFA","C16","xC13",0.38,1.41,1312261.25,108,{"v":4.190741108682694,"d":"4.19"},{"v":0.17228408622613053,"d":"0.172"},null,null,9,0,492290.3125,108813.53125,635647.5,472184.4375,1167120.5,1312261.25,750800,736862,846626.1875,0,0,null,108,"potential bp",null,1,1301,2.2124930799988003]
[290.265022668709,9.135324096679684,{"$nulls":9},1244872,null,1.0032317647509785,"bp|C13 isotope #1","xC13",null,"x-FA",0.29,1.41,628245.5625,108,{"v":3.4569397462307236,"d":"3.46"},{"v":0.19643820606109633,"d":"0.196"},null,null,9,0,287611.15625,98859.3359375,312023.75,219533.015625,628245.5625,597435.5,396818.9375,421662,469823.78125,0,0,null,108,"bp|C13 isotope #1",null,null,1302,2.0303983444926335]
[334.291589325894,9.2181894938151,{"$nulls":9},244872,null,45.02979842193599,"potential bp|C13 isotope #1","xC13",null,null,0.41,1.41,233067.15625,108,{"v":4.374881831711129,"d":"4.37"},{"v":0.18001366953289571,"d":"0.180"},null,null,8,0,81625.1796875,0,98141.421875,59943.9453125,233067.15625,230618.578125,126481.9375,147825.203125,160095.421875,0,0,null,108,"potential bp|C13 isotope #1",null,null,1303,2.1673097738985083]
[219.110824339746,6.728666636149083,"C9H17NO5",1,"Pantothenate",4,"Trypanocyc_TBR","Amino Acid Metabolism",0.7043917395249318,{"v":-6.416319385965468,"d":"-6.4"},-2.3534165507998894,1244872,"Pantothenate",0,"bp",null,-0.6,"xC13",0.31,0.48,3358906.25,109,{"v":1.3784554657369315,"d":"1.38"},{"v":0.42715180156624266,"d":"0.427"},"H","pos",10,1878402,1833909.625,2598669,2769938,2121426,1388922.75,3116726.5,2000529.75,3358906.25,1666380.5,0,0,null,109,"bp",null,1,1304,0.7908924311507923]
[220.114112527667,6.807468312581366,{"$nulls":9},1244872,"Pantothenate",1.0032881879210152,"bp|C13 isotope #1","xC13",null,null,0.24,0.3,311867.125,109,{"v":1.2397642607592743,"d":"1.24"},{"v":0.45230836332941615,"d":"0.452"},null,null,10,184263.203125,227272.015625,231743.546875,252203.484375,156340.40625,144941.203125,299134.40625,211072.25,311867.125,204042.53125,0,0,null,109,"bp|C13 isotope #1",null,null,1305,0.506837862934749]
[145.157912294143,33.866075550426004,"C7H19N3",1,"Spermidine",0,"Trypanocyc_TBR","Amino Acid Metabolism",0.08469496304743522,{"v":-87.22376677676475,"d":"-87.2"},null,null,"Spermidine",0,"bp",null,0.3,"xC13",0.16,1.41,3341155,110,{"v":1.8426031929043782,"d":"1.84"},{"v":0.5223718629717455,"d":"0.522"},"H","pos",9,137010.140625,3046653.75,0,3290607.5,2290721.25,3341155,2611112.5,3255116.75,2879854.75,3231874.25,3212253.25,2487957.75,null,110,"bp",null,1,1306,0.40515400173438626]
[146.161261174017,33.810550130208334,{"$nulls":10},"Spermidine",1.003348879874011,"bp|C13 isotope #1","xC13",null,null,0.16,1.41,268333.40625,110,{"v":1.9319491193877036,"d":"1.93"},{"v":0.5190766664839631,"d":"0.519"},null,null,8,0,250295.484375,0,260050.828125,178052.9375,260136.328125,215224.734375,268333.40625,231828.015625,239635.65625,241072.125,161504.3125,null,110,"bp|C13 isotope #1",null,null,1307,0.41555544054365584]
[149.047690500169,14.023648376464832,"C8H7NO2",8,"5,6-Dihydroxyindole",0.30000001192092896,"TBR","Amino Acid Metabolism",0.0704483893838269,{"v":38.41408628740855,"d":"38.4"},null,1244872,"5,6-Dihydroxyindole",0,"bp","x-H2O",-3.5,"xC13",0.06,0.48,3270947,111,{"v":0.5465239110739061,"d":"0.55"},{"v":0.405932052155979,"d":"0.406"},"H","pos",10,3270947,1622661.625,1246880.5,1695536.875,1346296,1508835.875,1282188.625,1392285.5,1336262.875,1261092.625,0,0,null,111,"bp",null,1,1308,0.9022754278196844]
[71.0734992336592,13.9857133992513,"C4H9N",2,"3-Buten-1-amine",0.30000001192092896,0,0,-0.010782370221491882,{"v":1.1829421107490767,"d":"1.2"},null,1244872,"5,6-Dihydroxyindole",-77.9741912665098,"fragment?","x-FA",null,null,0.04,0.6,2847076,111,{"v":0.6305601296232828,"d":"0.63"},{"v":0.5419232353674193,"d":"0.542"},"H","pos",10,2847076,1157914.375,1973562,1279405,1821525.5,1284728.375,1229894.75,1295492.5,1159649.75,2807359.25,0,0,null,111,"fragment?",null,null,1309,0.3830571711990894]
[168.061635523975,14.021275126139317,{"$nulls":9},1244872,"5,6-Dihydroxyindole",19.013945023806002,"potential bp","xC13",null,"x-H2O",0.01,0.4,693529.0625,111,{"v":0.4925132805397206,"d":"0.49"},{"v":0.32374040325602943,"d":"0.324"},null,null,10,693529.0625,387622.875,286015.40625,371479.375,316656.34375,324509.3125,263953,268528.6875,275797.875,290847.8125,0,0,null,111,"potential bp",null,null,1310,1.6081225797873266]
[101.047638384246,15.630477905273434,"C4H7NO2",5,"1-Aminocyclopropane-1-carboxylate",0.30000001192092896,"TBR","Amino Acid Metabolism",-0.41184274592143494,{"v":4.252950152665658,"d":"4.3"},-0.41184274592143494,1244872,"1-Aminocyclopropane-1-carboxylate",0,"bp","x-H2O",0.2,"xC13",{"v":0.1,"d":"0.10"},0.17,3200992,112,{"v":4.379677785619795,"d":"4.38"},{"v":0.03703130220431896,"d":"0.037"},"H","pos",10,719075.875,573285.75,2477675.75,2692864,2536001.75,2565174.75,2627646,3032481.5,2512687.25,3200992,91499.5703125,62061.7109375,"CONTAMINANTDB_0020",112,"bp",null,1,1311,51.51967320078477]
[291.072032718435,15.726405617042817,{"$nulls":9},1244872,"1-Aminocyclopropane-1-carboxylate",190.02439433418903,"potential bp",{"$nulls":3},0.62,1.41,1724139,112,{"v":2.492406451091253,"d":"2.49"},{"v":0.42064797315658375,"d":"0.421"},null,null,9,0,961589.25,548986.6875,1201410.75,789363.5,1371014.625,672532.25,1724139,738623.75,1178433.5,0,0,null,112,"potential bp",null,null,1312,0.5071236808150887]
[205.040960950513,11.342631835937501,{"$nulls":9},1244872,null,0,"bp",null,"C7","xS34xC13",0.14,0.56,3096312.25,113,{"v":1.1278727869843534,"d":"1.13"},{"v":0.4631960351915468,"d":"0.463"},null,null,10,2378494,2411802,2803855.5,1205233.75,1802577.25,1143326.875,2974601.75,2428242.75,3096312.25,2937710,0,0,null,113,"bp",null,1,1313,0.6261576259503705]
[206.04426023006,11.337873433430984,{"$nulls":6},3.5925908273613465,null,null,1244872,null,1.0032992795469795,"bp|C13 isotope #1","xC13",null,null,0.17,0.53,243147.234375,113,{"v":1.1083669928205555,"d":"1.11"},{"v":0.5661705146818028,"d":"0.566"},null,null,10,186798.46875,164281.96875,200864.171875,91964.0859375,146377.765625,103530.0625,218091.96875,171034,243147.234375,221387.921875,0,0,null,113,"bp|C13 isotope #1",null,null,1314,0.2659363581319012]
[121.089137229336,11.392623494466134,"C8H11N",6,"Phenethylamine",6,"TBR","Amino Acid Metabolism",-0.10546497353456052,{"v":-7.083340265981244,"d":"-7.1"},null,1244872,null,-83.951823721177,"fragment?",{"$nulls":3},0.09,0.26,176663.515625,113,{"v":0.8623413824433616,"d":"0.86"},{"v":0.3175062850458032,"d":"0.318"},"H","pos",10,149671.734375,176663.515625,117260.578125,136672.375,77232.71875,112060.4140625,131557.265625,149855.125,127096.8359375,147916.453125,0,0,null,113,"fragment?",null,null,1315,0.9489017254608221]
[207.036729693915,11.337155006045384,{"$nulls":9},4872,null,1.9957687434019817,"halogen (F) exchange (hydroxy)","xS34",null,null,0.14,1.41,133677.84375,113,{"v":1.4461008729928442,"d":"1.45"},{"v":0.23052495626732006,"d":"0.231"},null,null,7,101548.703125,66998.640625,94731,0,0,0,110058.6171875,133677.84375,131524.234375,131771.234375,0,0,null,113,"halogen (F) exchange (hydroxy)",null,null,1316,1.6138059658549875]
[370.308514149751,43.01945868598083,"C22H42O4",3,"2-monooleoylglycerol",3,0,"Lipids: Glycerolipids",0.5512967045509399,{"v":86.56720303120805,"d":"86.6"},null,72,"2-monooleoylglycerol",0,"bp",null,0.7,"xNH3xC13",0.01,0.07,3040625.75,114,{"v":0.9677203829728435,"d":"0.97"},{"v":0.209962046494813,"d":"0.210"},"H","pos",10,2885831.25,2815173.5,2559688.75,2616886,2757438.75,3040625.75,2769441.75,2747536.75,2881026.75,2820553,2809002.75,2816482.25,"CONTAMINANTDB_0140,  CONTAMINANTDB_0141",114,"bp",null,1,1317,3.094253963863075]
[387.335066605628,43.01747266981333,{"$nulls":9},72,"2-monooleoylglycerol",17.026552455877038,"2M+NH3","xNH3","C21","xC13",0.01,0.14,885447.3125,114,{"v":0.9029196087570355,"d":"0.90"},{"v":0.3773774539897941,"d":"0.377"},null,null,10,825714.25,723885.5,665279.1875,740580.6875,727896.625,885447.3125,703974.75,695189.25,786438.3125,809743.0625,769402.0625,745895.25,null,114,"2M+NH3",null,1,1318,1.0832045625235944]
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[314.245897799151,42.997597249348836,"C18H34O4",12,"[FA hydroxy(18:0)] 9,10-dihydroxy-12Z-octadecenoic acid",0,0,"Lipids: Fatty Acyls",0.5976188220214874,{"v":85.3804697536608,"d":"85.4"},null,null,"2-monooleoylglycerol",-56.06261635059997,"butylation",null,0.8,"xC13",0.03,0.12,385655.5625,114,{"v":1.0236943269316423,"d":"1.02"},{"v":0.757994491579679,"d":"0.758"},"H","pos",10,332865.125,296136.96875,329679.90625,345539.96875,328046.09375,323804.21875,314747.53125,329158.34375,324679.6875,385655.5625,426263.96875,444838.25,"CONTAMINANTDB_0114",114,"butylation",null,1,1320,0.07134734693530828]
[457.340443326091,43.05122273763017,{"$nulls":10},"2-monooleoylglycerol",87.03192917634004,"potential bp","Ser-loss",null,null,0.02,0.07,295288.4375,114,{"v":1.0409911964511775,"d":"1.04"},{"v":0.5574586473802502,"d":"0.557"},null,null,10,266172.375,293985.25,277681.5,254763.34375,271612.96875,284000.46875,295288.4375,287830.71875,262213.65625,268744.90625,263941.96875,292212.78125,null,114,"potential bp",null,null,1321,0.3179261417999339]
[545.392777635786,43.051222398545995,{"$nulls":9},1244872,"2-monooleoylglycerol",175.08426348603507,"potential bp","C7H13NO4",null,null,0.01,0.13,293255.5,114,{"v":0.9189326237741635,"d":"0.92"},{"v":0.02868415818922941,"d":"0.029"},null,null,10,283725.03125,278008.71875,233426.34375,263034.78125,232514.984375,279404.875,255977.78125,260217.6875,279369.1875,293255.5,223247.34375,228888.90625,null,114,"potential bp",null,null,1322,20.469998651178816]
[501.366671511877,43.057166544596335,{"$nulls":6},5.587781738147784,{"$nulls":3},"2-monooleoylglycerol",131.058157362126,"potential bp","C5H9NO3",null,null,0.08,0.08,293161.21875,114,{"v":1.0221657631868513,"d":"1.02"},{"v":0.766955173663167,"d":"0.767"},null,null,10,263738.34375,280523.03125,261730.34375,246512.984375,286785.4375,254989.5625,293161.21875,263164.125,269113.09375,280269.40625,247301.4375,270392.59375,null,114,"potential bp",null,null,1323,0.06158824150714393]
[523.353987388479,43.04526333279067,{"$nulls":10},"2-monooleoylglycerol",153.04547323872805,"potential bp",{"$nulls":3},0.01,0.05,250491.765625,114,{"v":1.0887290359403141,"d":"1.09"},{"v":0.21729545674391929,"d":"0.217"},null,null,10,205810.0625,220658.28125,215822.359375,218159.015625,226440.359375,234502.296875,230005.65625,234302.8125,250491.765625,232222,259687.546875,291787.96875,null,114,"potential bp",null,null,1324,2.996367526336589]
[501.340981706173,43.043264092339335,{"$nulls":6},4.5113335211521015,{"$nulls":3},"2-monooleoylglycerol",131.03246755642203,"potential bp",{"$nulls":3},0.06,0.18,242033.890625,114,{"v":1.01701579316011,"d":"1.02"},{"v":0.7770093567946325,"d":"0.777"},null,null,10,193961.046875,206289.359375,186511.609375,242033.890625,179620.015625,215899.078125,211916.109375,195144.875,222821.390625,221711.28125,252633.546875,273535.6875,null,114,"potential bp",null,null,1325,0.05352883258107761]
[589.419148182972,43.04925028483067,{"$nulls":9},1,"2-monooleoylglycerol",219.110634033221,"potential bp","C9H17NO5",null,null,0.12,0.15,273000.84375,114,{"v":0.9694989065034038,"d":"0.97"},{"v":0.7993621724042146,"d":"0.799"},null,null,10,246395.96875,218697.5,221430.296875,273000.84375,206428.59375,214293.15625,245221.390625,205686.21875,213837.09375,226350.28125,220573.921875,214263.671875,null,114,"potential bp",null,null,1326,0.0431798954594895]
[545.367246443461,43.06511094835067,{"$nulls":9},72,"2-monooleoylglycerol",175.05873229371002,"potential bp","C5H9N3O4",null,null,0.07,0.11,268432.3125,114,{"v":0.9528878840365731,"d":"0.95"},{"v":0.6712235224550038,"d":"0.671"},null,null,10,266963.5625,227802.34375,191025.765625,224479.21875,203423.90625,237600.546875,223703.546875,247752.890625,268432.3125,261606.578125,241997.96875,226211.625,null,114,"potential bp",null,null,1327,0.12863128305935842]
[413.314231403526,43.05320807562933,{"$nulls":9},48,"2-monooleoylglycerol",43.005717253775,"CONH","CHNO",null,null,0.04,0.15,266276.03125,114,{"v":0.9732156387761968,"d":"0.97"},{"v":0.8447851478141875,"d":"0.845"},null,null,10,266276.03125,214920.109375,202849.59375,228623.625,226323.96875,196704.03125,226946.421875,241361.1875,196961.140625,219822.75,192975.78125,220119.59375,null,114,"CONH",null,null,1328,0.0291918482275715]
[479.32761674612,43.073083496093666,{"$nulls":10},"2-monooleoylglycerol",109.01910259636901,"potential bp","C2H7NO2S",null,null,0.09,0.2,250608.390625,114,{"v":1.0466850276295228,"d":"1.05"},{"v":0.7926414532185866,"d":"0.793"},null,null,10,236803.734375,180970.0625,188944.15625,250608.390625,188984.859375,228669.828125,205094.890625,232182.6875,193813.578125,200411.375,207759.078125,200556.125,null,114,"potential bp",null,null,1329,0.04938754848763418]
[633.444992934124,43.05120781792534,{"$nulls":10},"2-monooleoylglycerol",263.136478784373,"potential bp",{"$nulls":3},0.19,0.19,229846.046875,114,{"v":1.0587121093814909,"d":"1.06"},{"v":0.7510986900420633,"d":"0.751"},null,null,10,191514.984375,191194.875,181770.125,196733.46875,204428.25,195485.515625,175333.515625,229846.046875,205075.90625,184842.375,186531.953125,235700.6875,null,114,"potential bp",null,null,1330,0.0849487515168471]
[567.380136027909,43.061125013563334,{"$nulls":6},5.3157376331709365,{"$nulls":3},"2-monooleoylglycerol",197.071621878158,"potential bp",{"$nulls":3},0.05,0.09,209676.6875,114,{"v":1.1181231241669314,"d":"1.12"},{"v":0.18955503211105476,"d":"0.190"},null,null,10,179504.328125,182813.859375,156045.09375,177582.28125,191115,178546.1875,195439.65625,209676.6875,187258.78125,203576.234375,226419.59375,217994,null,114,"potential bp",null,null,1331,4.286721256362508]
[388.338473676566,43.03136088053383,{"$nulls":10},"2-monooleoylglycerol",18.02995952681505,"2M+NH3|C13 isotope #1","xNH3",null,null,0.19,0.19,207207.59375,114,{"v":0.9182545152915927,"d":"0.92"},{"v":0.6333250088066863,"d":"0.633"},null,null,10,207207.59375,182041.734375,202993.3125,165681.96875,174402.4375,199254.984375,202769.296875,154660.65625,200344.59375,165976.71875,200690.390625,188516.703125,null,114,"2M+NH3|C13 isotope #1",null,null,1332,0.17173582885191674]
[677.471116689204,43.041305541992166,{"$nulls":9},12472,"2-monooleoylglycerol",307.162602539453,"potential bp",{"$nulls":3},0.02,0.11,200203.8125,114,{"v":0.9795547608470585,"d":"0.98"},{"v":0.3926543592939977,"d":"0.393"},null,null,10,170211.421875,166040.453125,188368.796875,194735.875,182004.484375,200203.8125,167069.921875,162307.203125,199217.546875,169547.359375,162154.328125,165743.9375,null,114,"potential bp",null,null,1333,0.5895912313487774]
[452.336284377975,43.009513685438336,{"$nulls":10},"2-monooleoylglycerol",82.02777022822403,"potential bp",{"$nulls":3},0.02,0.23,175293.484375,114,{"v":1.194949556978251,"d":"1.19"},{"v":0.13866933111234783,"d":"0.139"},null,null,10,141676.5,128415.5234375,131923.953125,131423.578125,116728.75,162137.78125,163095.765625,159650.578125,175293.484375,149728.5,162408.875,183298.875,"CONTAMINANTDB_0170",114,"potential bp",null,null,1334,7.384497798927648]
[589.39351150506,43.03931986490883,{"$nulls":10},"2-monooleoylglycerol",219.08499735530904,"potential bp","C7H13N3O5",null,null,0.17,0.17,181072.984375,114,{"v":1.0204313400068654,"d":"1.02"},{"v":0.9150939040247374,"d":"0.915"},null,null,10,125233.28125,157751.859375,133179.484375,139209.75,159584.578125,176103.09375,126769.765625,161997.140625,165530.46875,181072.984375,168542.71875,181731.875,null,114,"potential bp",null,null,1335,0.007272110477878885]
[721.497662478815,43.0472496880425,{"$nulls":10},"2-monooleoylglycerol",351.189148329064,"potential bp","C16H25N5O4",null,null,0.14,0.16,174405.453125,114,{"v":1.0699258724625311,"d":"1.07"},{"v":0.6345024559668383,"d":"0.635"},null,null,10,158929.78125,138608.515625,168966.78125,152151.765625,170558.203125,135926.078125,174405.453125,143938.46875,147829.421875,143449.734375,169662.28125,143411.1875,null,114,"potential bp",null,null,1336,0.1613767316478088]
[404.25637744294,43.059138658311504,"C24H36O5",21,"[ST hydroxy,ox] 7alpha,12alpha-Dihydroxy-3-oxochol-4-en-24-oic Acid",0,0,"Lipids: Sterol lipids",0.26577927912044264,{"v":88.38806312481852,"d":"88.4"},null,null,"2-monooleoylglycerol",33.947863293189016,"potential bp",{"$nulls":3},0.18,0.18,170614.671875,114,{"v":1.0843037864711738,"d":"1.08"},{"v":0.6920248404059623,"d":"0.692"},"H","pos",10,157639.8125,122387.3671875,147469.71875,132093.03125,132301.3125,142381.25,133019.859375,170614.671875,161477.90625,138313.328125,146070.125,122802.1484375,null,114,"potential bp",null,null,1337,0.10491058975571542]
[809.550481351737,43.039319525824496,{"$nulls":10},"2-monooleoylglycerol",439.241967201986,"potential bp",{"$nulls":3},{"v":0.1,"d":"0.10"},0.15,163229.171875,114,{"v":0.8005483477569788,"d":"0.80"},{"v":0.14845624751337375,"d":"0.148"},null,null,10,158179.546875,163229.171875,136454.46875,113175.140625,124890.15625,155175.75,119863.296875,137439.921875,149776.390625,153453,169384.359375,160290.65625,null,114,"potential bp",null,null,1338,6.143940080806209]
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[733.618402798237,7.946538967556417,{"$nulls":9},1244872,"SM(d18:0/18:0)",1.0038872086349784,"bp|C13 isotope #1","xC13","C24","xC13",{"v":0,"d":"0.00"},1.41,1000289.0625,130,{"v":2.661604310483374,"d":"2.66"},{"v":0.34489575735354705,"d":"0.345"},null,null,9,0,258027.90625,1000289.0625,734178.5625,825253.75,649193.6875,343654.5625,343113.625,264204.9375,247556.484375,0,0,null,130,"bp|C13 isotope #1",null,1,1422,1.3804583751667623]
[720.605113360582,8.004803692852999,{"$nulls":9},1244872,"SM(d18:0/18:0)",-12.009402229019997,"fragment?","xC13",null,null,0.06,1.41,558486.125,130,{"v":2.935319121370779,"d":"2.94"},{"v":0.2998850374836904,"d":"0.300"},null,null,9,0,200683.34375,558486.125,453155.15625,425960.4375,416125.3125,306904.59375,282165.0625,196682.796875,223986.3125,0,0,null,130,"fragment?",null,null,1423,1.8446960491741373]
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[784.645048322007,7.885598133228433,"C45H89N2O6P",2,"SM(d18:1/22:1(13Z))",0.1,0,"Lipids: Sphingolipids",-0.9707284270783287,{"v":4.889903425379926,"d":"4.9"},null,1244872,"SM(d18:0/18:0)",52.03053273240505,"786.66-H2",{"$nulls":3},0.08,1.41,327523.46875,130,{"v":2.4747124731350234,"d":"2.47"},{"v":0.3759370664647478,"d":"0.376"},"H","pos",9,0,159543.515625,298508.75,295751.8125,294226.90625,327523.46875,186669.46875,208154.859375,104557.203125,166814.734375,0,0,null,130,"786.66-H2",null,null,1425,1.0680194326048043]
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[787.664557696609,7.877627789532683,{"$nulls":9},1244872,"SM(d18:0/18:0)",55.050042107007016,"784.65+H2|C13 isotope #1","xC13",null,null,0.15,1.41,245373.125,130,{"v":2.1938886273086258,"d":"2.19"},{"v":0.4374943817898803,"d":"0.437"},null,null,9,0,132574.296875,227574.296875,211109.625,245373.125,209278.15625,130390.7890625,160462.453125,80136.390625,119898.8515625,0,0,null,130,"784.65+H2|C13 isotope #1",null,null,1427,0.6778107886127355]
[746.630143839943,7.905058288574216,{"$nulls":9},12448,"SM(d18:0/18:0)",14.015628250341024,"methylation (-H2O)",{"$nulls":3},0.07,0.17,215926.84375,130,{"v":110.0583125,"d":"110.06"},{"v":0.6282456186694388,"d":"0.628"},null,null,6,0,0,215926.84375,188497.09375,198068.9375,154779.65625,104374.4375,115742.1875,0,0,0,0,null,130,"methylation (-H2O)",null,null,1428,1.3682819421552532]
[759.632676448713,7.958735729399167,{"$nulls":9},12448,"SM(d18:0/18:0)",27.01816085911105,"potential bp","xC13",null,null,{"v":0,"d":"0.00"},1.41,109423.640625,130,{"v":1.8415206607023025,"d":"1.84"},{"v":0.5546520232851204,"d":"0.555"},null,null,7,0,71563.0546875,109423.640625,94440.71875,109371.5390625,83437.2734375,65839.5390625,65945.3046875,0,0,0,0,null,130,"potential bp",null,null,1429,0.354077737784102]
[633.445244269814,5.112036090426967,{"$nulls":9},12472,null,0,"bp",{"$nulls":3},1.19,1.19,2072601.625,131,{"v":1.7133267423673255,"d":"1.71"},{"v":0.7110486817652952,"d":"0.711"},null,null,10,236740.3125,1079392,227950.609375,249011.203125,260155.46875,272034.3125,182363.0625,2072601.625,242956.734375,195555.9375,153571.828125,115587.84375,null,131,"bp",null,1,1430,0.10289436396738164]
[677.471535773764,5.1755111270480665,{"$nulls":9},12472,null,44.026291503950006,"potential bp","C2H4O",null,null,1.14,1.14,1522373.125,131,{"v":1.5486892205542948,"d":"1.55"},{"v":0.7441224603068831,"d":"0.744"},null,null,10,199825.171875,888456.8125,181608,191092.078125,211879.21875,171300.53125,163037.453125,1522373.125,179920.28125,183636.96875,115888.78125,102477.8828125,null,131,"potential bp",null,null,1431,0.07677895817276369]
[467.433952891244,8.6187466430664,{"$nulls":9},12472,null,0,"bp",null,"C29","xC13",1.15,1.15,2069670,132,{"v":1.6846777306460392,"d":"1.68"},{"v":0.7097238447949143,"d":"0.710"},null,null,10,270801.75,1082821.375,280910,197725.828125,533054,303954.59375,210748.734375,2069670,228970.171875,235079.828125,0,0,null,132,"bp",null,1,1432,0.10436908702847278]
[468.437318824471,8.62591654459635,{"$nulls":9},12472,null,1.0033659332269735,"bp|C13 isotope #1","xC13",null,null,1.12,1.12,655066.4375,132,{"v":1.81530771699508,"d":"1.82"},{"v":0.6752458104673391,"d":"0.675"},null,null,10,76970.109375,325319.9375,84552.234375,56781.32421875,141701.96875,100211.8359375,75213.7890625,655066.4375,96551.0703125,94851.7265625,0,0,null,132,"bp|C13 isotope #1",null,null,1433,0.1351793643865362]
[227.225090305827,4.93465174357095,"C14H29NO",2,"myristic amide",7,0,0,0.7935125906809601,{"v":-27.248752539360247,"d":"-27.2"},null,1244872,"myristic amide",0,"bp",null,-3.5,"xC13",0.15,0.42,2051377.625,133,{"v":0.8910092274474354,"d":"0.89"},{"v":0.7769549572088917,"d":"0.777"},"H","pos",10,2051377.625,1116047.625,1063911.375,1340588,1328079.75,982966.8125,1564878.75,1257326.375,1510979.25,1102446.625,0,0,null,133,"bp",null,1,1434,0.06146748711085333]
[277.240864960832,4.925173390706367,"C18H31NO",2,"[SP (4:0)] 1-deoxy-sphinga-6Z,9Z,12Z,15Z-tetraenine",1,0,"Lipids: Sphingolipids",1.0999863512436543,{"v":-72.78114290850675,"d":"-72.8"},null,1244872,"myristic amide",50.01577465500503,"potential bp",{"$nulls":3},0.27,0.46,684948.3125,133,{"v":0.811160745900683,"d":"0.81"},{"v":0.670247063860627,"d":"0.670"},"H","pos",10,684948.3125,348076.28125,344170.09375,485716.28125,389513.0625,332260,498259.375,339689.625,466337.5,236909.1875,0,0,null,133,"potential bp",null,null,1435,0.13725483239717104]
[241.240757815754,4.9204133605957,{"$nulls":9},1244872,"myristic amide",14.015667509926999,"methylation (-H2O)",{"$nulls":3},0.16,0.37,602387.5625,133,{"v":1.0860032199134617,"d":"1.09"},{"v":0.802976490277741,"d":"0.803"},null,null,10,602387.5625,353829.90625,373926.6875,443481.0625,451259.15625,388307.15625,579226.3125,459228.9375,514343.75,321940.78125,0,0,null,133,"methylation (-H2O)",null,null,1436,0.04438847428237533]
[647.455111177299,4.970230051676416,{"$nulls":6},3.9094404396898312,null,null,1244872,"myristic amide",420.23002087147205,"potential bp","xC13",null,null,0.07,0.32,471615.59375,133,{"v":0.8604867297096,"d":"0.86"},{"v":0.4904397757695297,"d":"0.490"},null,null,10,447930.1875,339155.78125,357535,290548.125,326648.9375,207659.515625,354679.65625,322597.375,297138.90625,471615.59375,0,0,null,133,"potential bp",null,null,1437,0.4687764379164332]
[295.251372823286,4.9569185610170665,"C18H33NO2",1,"[SP (3:0)] sphinga-4E,8E,10E-trienine",0.1,0,"Lipids: Sphingolipids",0.8224296583962777,{"v":-74.48517439015889,"d":"-74.5"},null,12472,"myristic amide",68.02628251745898,"potential bp","C4H4O",null,null,1.41,1.41,268485.40625,133,{"v":0.5807714716468815,"d":"0.58"},{"v":0.6013372999889965,"d":"0.601"},"H","pos",9,247888.265625,214402.703125,141562.71875,209242.140625,141872.890625,169658.25,268485.40625,0,241516.859375,130986.3515625,0,0,null,133,"potential bp",null,null,1438,0.2565414849678345]
[228.228323740273,4.941770070393867,{"$nulls":9},1244872,"myristic amide",1.0032334344460025,"bp|C13 isotope #1","xC13",null,null,0.04,0.35,244060.625,133,{"v":1.160021667813097,"d":"1.16"},{"v":0.6378152876469936,"d":"0.638"},null,null,10,244060.625,146236.03125,187112.125,184105.90625,202838.484375,121932.3828125,233176.515625,219576.0625,203051.0625,141830.546875,0,0,null,133,"bp|C13 isotope #1",null,null,1439,0.19994324692435728]
[145.15790792415,30.410066935221334,"C7H19N3",1,"Spermidine",0,"Trypanocyc_TBR","Amino Acid Metabolism",0.05458986384831209,{"v":-108.50115996139306,"d":"-108.5"},null,null,"Spermidine",0,"bp",{"$nulls":3},0.06,1.41,1984481.25,134,{"v":1.7197597698883347,"d":"1.72"},{"v":0.6025730992189602,"d":"0.603"},"H","pos",8,0,1973129,0,1984481.25,1249263.5,1589925.75,1619001.125,1774306.75,1896839.5,1558837,1893623.75,2016698.75,null,134,"bp",null,1,1440,0.2574321895988653]
[785.593681695027,8.594908142089833,"C44H84NO8P",54,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",7,0,"Lipids: Glycerophospholipids",0.28220070339432857,{"v":12.739032506095045,"d":"12.7"},0.28220070339432857,1244872,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",0,"bp",{"$nulls":3},0.03,0.53,1980514.5,135,{"v":0.6909819140826693,"d":"0.69"},{"v":0.558747780080298,"d":"0.559"},"H","pos",10,1980514.5,906179,1222222.625,1182081.875,1134170.375,1204946.5,1018283.375,976369.625,933937.75,825669.4375,0,0,null,135,"bp",null,1,1441,0.3441904166896329]
[142.074231038266,14.581975097656251,"C6H10N2O2",1,"Ectoine",8,"TBR","Amino Acid Metabolism",0.007307912154741283,{"v":2.391255844373366,"d":"2.4"},null,1244872,"Ectoine",0,"bp",{"$nulls":3},0.07,0.22,1973315.875,136,{"v":0.6099467006763751,"d":"0.61"},{"v":0.14024540624099024,"d":"0.140"},"H","pos",10,1973315.875,1604192,1511735.375,1110413.125,827542.8125,801472.125,1034471.5,1147617.625,1051542.25,1429433.25,0,0,null,136,"bp",null,1,1442,6.531818026332614]
[246.050623510512,14.548726501464834,"C6H15O8P",3,"Glycerophosphoglycerol",5,0,0,0.6645405662323669,{"v":4.641213098736783,"d":"4.6"},null,1244872,"Ectoine",103.976392472246,"potential bp",{"$nulls":3},0.09,0.36,662958.25,136,{"v":1.0874684183916894,"d":"1.09"},{"v":0.44397136336111365,"d":"0.444"},"H","pos",10,517391.03125,580298.375,662958.25,396556.40625,522072.34375,356918.46875,557701.8125,636000.75,647775.875,406047.71875,0,0,null,136,"potential bp",null,null,1443,0.4569029351167042]
[145.110286347257,14.549933200412317,"C7H15NO2",6,"4-Trimethylammoniobutanoate",0.1,"TBR","Amino Acid Metabolism",0.0437409189693957,{"v":4.426481356975976,"d":"4.4"},null,14872,"Ectoine",3.0360553089909956,"potential bp","xFA",null,null,0.16,1.41,179080.25,136,{"v":1.0977021144409136,"d":"1.10"},{"v":0.5728537046346623,"d":"0.573"},"H","pos",9,112065.5,129875.671875,143757.65625,87771.953125,0,81269.8515625,147353.125,118226.2109375,122896.2421875,179080.25,0,0,null,136,"potential bp",null,null,1444,0.23969316316061476]
[161.051078022542,10.2306948852539,"C6H11NO2S",1,"allylcysteine",7,0,0,0.17399788441530753,{"v":-17.35029056251531,"d":"-17.4"},null,1244872,"allylcysteine",0,"bp",{"$nulls":3},0.33,0.52,1969140.875,137,{"v":1.1759084333385805,"d":"1.18"},{"v":0.7090857694892816,"d":"0.709"},"H","pos",10,1615371,858957.5,1969140.875,1064459,1773260.75,1225808,1789522.625,1120061.125,1548098.375,712565.375,0,0,null,137,"bp",null,1,1445,0.0928352888490581]
[401.205026966726,10.283108317057282,{"$nulls":6},-3.1730141675327883,null,null,1244872,"allylcysteine",240.153948944184,"potential bp",{"$nulls":3},0.03,0.72,559053.6875,137,{"v":1.5386079983294476,"d":"1.54"},{"v":0.006728738138039996,"d":"0.007"},null,null,10,190088.484375,178202.875,444754.0625,145779.984375,559053.6875,371061.40625,288779.09375,277876.9375,411382.09375,171056.34375,0,0,null,137,"potential bp",null,null,1446,75.63399372325696]
[269.105404050885,10.249769897460933,"C16H15NO3",1,"alpha-(p-Methoxyphenyl)-6-methyl-2-pyridineacrylic acid",5,0,0,0.7954171564143565,{"v":7.274125496865407,"d":"7.3"},null,1244872,"allylcysteine",108.05432602834301,"potential bp",null,3.7,"xC13",0.06,0.34,546119.6875,137,{"v":1.1004376081977678,"d":"1.10"},{"v":0.2616724451202863,"d":"0.262"},"H","pos",10,484124.125,442582.40625,465053.09375,285489.5,375347.09375,298126.84375,531592.375,488190.34375,546119.6875,472323.625,0,0,null,137,"potential bp",null,1,1447,1.200068565494071]
[193.110348798764,10.304534819631849,"C11H15NO2",6,"3,4-Methylenedioxymethamphetamine",5,0,0,0.35626670938955673,{"v":-11.373707712852042,"d":"-11.4"},null,1244872,"allylcysteine",32.05927077622201,"potential bp",{"$nulls":3},0.09,0.09,203121.4375,137,{"v":1.3407136281419154,"d":"1.34"},{"v":0.10755934175572096,"d":"0.108"},"H","pos",10,120174.4921875,132097.78125,156576.953125,149749.46875,203121.4375,183509.03125,180128.34375,158096.53125,142676.28125,152067.3125,42551.125,0,null,137,"potential bp",null,null,1448,5.8861176445172125]
[278.163206705807,10.228336588541667,"C15H22N2O3",2,"Leu-Phe",5,0,"Peptide(di-)",0.5993096961251293,{"v":-6.046553460247589,"d":"-6.0"},null,1244872,"allylcysteine",117.11212868326501,"potential bp",{"$nulls":3},0.14,0.21,142692.390625,137,{"v":1.1546685966883812,"d":"1.15"},{"v":0.4989349313122452,"d":"0.499"},"H","pos",10,72735.203125,98117.796875,136237.109375,101891.8984375,142692.390625,114658.46875,89067.234375,108211.359375,79571.578125,84602.09375,0,0,null,137,"potential bp",null,null,1449,0.34543443441766913]
[287.115928638215,10.173566589355467,"C16H17NO4",9,"(S)-Norlaudanosoline",5,0,"Biosynthesis of Secondary Metabolites",0.5873526934669697,{"v":-19.679478898374803,"d":"-19.7"},null,1244872,"allylcysteine",126.06485061567301,"potential bp","C3H6N6",null,null,0.14,0.5,126359.2734375,137,{"v":0.6720877246034923,"d":"0.67"},{"v":0.09410739576860294,"d":"0.094"},"H","pos",10,126359.2734375,107396.4140625,108096.1796875,86688.9609375,98755.765625,47300.6640625,86595.1015625,70509.2265625,82218.390625,77849.1640625,0,0,null,137,"potential bp",null,null,1450,4.75092949441831]
[189.136543065034,13.391286824544267,{"$nulls":9},1244872,null,0,"bp",null,"C10","x-H2OxC13",0.29,0.68,1915680.75,138,{"v":1.3466503461158468,"d":"1.35"},{"v":0.6088004570679222,"d":"0.609"},null,null,10,608153.9375,1727092,1120207,1915680.75,988002.75,1708865.875,1246651.5,1898108.25,1849663.625,1671118.75,0,0,null,138,"bp",null,1,1451,0.19545021029582368]
[171.125952007018,13.3960400390625,"C9H17NO2",1,"Gabapentin",0.30000001192092896,0,"Xenobiotics Drugs etc",0.12860130533728256,{"v":5.866948509152318,"d":"5.9"},null,1244872,null,-18.01059105801602,"minus h2o","x-H2O",0.9,"xC13",0.28,0.64,1098769.125,138,{"v":1.4490515310750247,"d":"1.45"},{"v":0.5045954937406285,"d":"0.505"},"H","pos",10,345724.78125,921882.3125,651928.625,1028447.6875,502749.90625,988675.0625,738058.875,1098769.125,1066039.75,959356.125,0,0,null,138,"minus h2o",null,1,1452,0.35061015773846427]
[271.07094621444,13.38259808575665,{"$nulls":9},1244872,null,81.93440314940602,"potential bp",{"$nulls":3},0.33,1.41,378387.625,138,{"v":1.5149161689682638,"d":"1.51"},{"v":0.6989058762277264,"d":"0.699"},null,null,9,0,378387.625,133580.796875,315256.0625,198913,286012.25,219371.21875,353854.3125,310441.71875,276660.4375,0,0,null,138,"potential bp",null,null,1453,0.1177016237380926]
[190.139887196187,13.40553334554035,{"$nulls":9},1244872,null,1.0033441311529998,"bp|C13 isotope #1","xC13",null,"x-H2O",0.21,0.51,211377.328125,138,{"v":1.7723443340311955,"d":"1.77"},{"v":0.23436555474517012,"d":"0.234"},null,null,10,66866.6953125,141392.109375,113191.0390625,180647.890625,104796.6015625,162958.34375,157728.984375,211377.328125,195602.890625,177854.78125,0,0,null,138,"bp|C13 isotope #1",null,null,1454,1.5341177631022174]
[172.129360872182,13.398602040608717,{"$nulls":9},14872,null,-17.007182192852014,"minus h2o|C13 isotope #1","x-H2O",null,null,0.29,1.41,118934.8203125,138,{"v":2.3208769373378235,"d":"2.32"},{"v":0.3940426562707741,"d":"0.394"},null,null,8,0,84988.96875,53257.51953125,103461.453125,0,96965.578125,78314.1171875,118934.8203125,110369.2734375,97201.0859375,0,0,null,138,"minus h2o|C13 isotope #1",null,null,1455,0.7101354867501053]
[185.068774352489,13.440268707275383,{"$nulls":9},14872,null,-4.067768712545018,"fragment?",{"$nulls":3},0.08,1.41,96138.5703125,138,{"v":2.4351712405665507,"d":"2.44"},{"v":0.38424529485189096,"d":"0.384"},null,null,8,0,71255.75,82858.484375,75313.6875,0,76552.140625,82053.0390625,91466.9140625,89342.8828125,96138.5703125,0,0,null,138,"fragment?",null,null,1456,1.012191373179618]
[168.051109478624,16.687420043945167,"C5H10N2O3",6,"L-Glutamine",0.1,"Trypanocyc_TBR","Amino Acid Metabolism",0.18812066663313193,{"v":0.4056561007531046,"d":"0.4"},null,1244872,"L-Glutamine",0,"bp","xNa+",null,null,0.01,1.24,1901892.75,139,{"v":0.10444361386750284,"d":"0.10"},{"v":0.4940830919316074,"d":"0.494"},"Na","pos",10,1901892.75,122407.1328125,125634.359375,91984.8828125,96933.515625,95087.53125,106230.65625,105194.5390625,89727.6953125,106970.0703125,0,0,null,139,"bp",null,1,1457,0.518939182165035]
[166.005558556875,41.766930135091,"C8H14NO9S2",1,"Glucocapparin",0,0,0,0.35274057178702045,{"v":73.24571485956524,"d":"73.2"},null,null,"Glucocapparin",0,"bp",{"$nulls":3},0.01,0.07,1892612.25,140,{"v":0.9278488646457917,"d":"0.93"},{"v":0.3879535942881119,"d":"0.388"},"Double-charge","pos",10,1892612.25,1709787.75,1613851.5,1768624.5,1542186.5,1707744,1660983.5,1681499.25,1660104,1698955.125,1806268.5,1862468.5,null,140,"bp",null,1,1458,0.9980143596721128]
[124.978951512676,41.66499938964833,{"$nulls":10},"Glucocapparin",-41.026607044199,"2M+ACN+H","xACN",null,"xFA",0.04,0.08,941199.4375,140,{"v":0.9412218115197784,"d":"0.94"},{"v":0.49846166895877697,"d":"0.498"},null,null,10,941199.4375,834805.875,800485,830191.75,790951.25,816374.1875,814713.1875,856901.75,807989.5,871500.3125,971337,941352.3125,null,140,"2M+ACN+H",null,null,1459,0.41594639309759873]
[170.984478872801,41.63097195095484,{"$nulls":10},"Glucocapparin",4.97892031592599,"potential bp","xFA",null,null,0.03,0.07,214192.375,140,{"v":1.0079822372086833,"d":"1.01"},{"v":0.8971874019349033,"d":"0.897"},null,null,10,186766.75,205457.640625,201226.328125,214192.375,191112.828125,201234.125,193763.640625,201591.578125,206488.359375,214091.84375,208932.6875,215873.84375,null,140,"potential bp",null,null,1460,0.011935538421074424]
[360.644529593368,29.838533528645833,"C27H47N9O10S2",1,"Trypanothione disulfide",10,"Trypanocyc_TBR","Amino Acid Metabolism",0.4425228322271276,{"v":0.09571797600078544,"d":"0.1"},null,1244872,"Trypanothione disulfide",0,"bp",null,3.5,"xC13x2-mer",0.12,0.22,1888585,141,{"v":1.2407672017004445,"d":"1.24"},{"v":0.2587168458161776,"d":"0.259"},"Double-charge","pos",10,1321347.875,1363949.875,1888585,1568296.5,1524078.875,1581077.875,1523207,1808622.375,1115863.375,1523281,0,0,null,141,"bp",null,2,1461,2.509719437927498]
[361.146227960871,29.8528666178385,{"$nulls":9},1244872,"Trypanothione disulfide",0.5016983675029678,"bp|C13 isotope #1","xC13",null,"x2-mer",0.18,0.18,626489,141,{"v":1.19934988080083,"d":"1.20"},{"v":0.4017466694786483,"d":"0.402"},null,null,10,396385.28125,425204.4375,626489,523303.34375,489774.4375,491856.09375,431229.34375,554144.1875,364994.6875,457247.46875,0,0,null,141,"bp|C13 isotope #1",null,null,1462,0.841514715629165]
[721.288743666512,29.888783162434834,"C27H47N9O10S2",1,"Trypanothione disulfide",0.30000001192092896,"Trypanocyc_TBR","Amino Acid Metabolism",0.005083279191783753,{"v":0.2642843422839147,"d":"0.3"},null,1244872,"Trypanothione disulfide",360.644214073144,"2-mer","x2-mer",1.4,"x3+xC13",0.07,0.18,531528.6875,141,{"v":1.2368322154272748,"d":"1.24"},{"v":0.10962955577941083,"d":"0.110"},"H","pos",10,347893.3125,381856.4375,531528.6875,440348.09375,390774.3125,444136.34375,427563.03125,475014.96875,313911.375,407582.15625,0,0,null,141,"2-mer",null,1,1463,4.38590646612479]
[240.429686469429,29.8433166503905,{"$nulls":9},1244872,"Trypanothione disulfide",-120.21484312393903,"fragment?","x3+",null,null,0.17,0.2,370675,141,{"v":1.152327935540105,"d":"1.15"},{"v":0.5248388766918135,"d":"0.525"},null,null,10,246232.109375,326707.46875,366071.125,308754.375,306725.4375,350536.125,289539.28125,370675,258752.140625,279549.875,0,0,null,141,"fragment?",null,null,1464,0.29162668044412676]
[722.292017919666,29.879200032552,{"$nulls":9},1244872,"Trypanothione disulfide",361.647488326298,"2-mer|C13 isotope #1","xC13",null,"x3+",0.13,0.15,165257.0625,141,{"v":1.2911612228828235,"d":"1.29"},{"v":0.2013884394636435,"d":"0.201"},null,null,10,101313.546875,124791.7734375,161529.265625,165257.0625,144153.21875,152597.296875,133032.734375,158905.6875,130883.203125,117888.9609375,0,0,null,141,"2-mer|C13 isotope #1",null,null,1465,1.7753016987839958]
[240.764282199045,29.8671830240885,{"$nulls":9},1244872,"Trypanothione disulfide",-119.88024739432302,"fragment?","x3+",null,null,0.22,0.22,143628.796875,141,{"v":1.4346477973221325,"d":"1.43"},{"v":0.27953668207823573,"d":"0.280"},null,null,10,79398.3125,93646.9140625,126844.5625,116981.140625,105307.375,102966.8828125,104630.15625,143628.796875,70003.984375,73907.40625,0,0,null,141,"fragment?",null,null,1466,1.6407709651830324]
[833.593474307671,10.123535054524734,"C48H84NO8P",27,"[PC (18:1/22:5)] 1-(11Z-octadecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phosphocholine",7,0,"Lipids: Glycerophospholipids",0.017163847464254242,{"v":25.91520689556105,"d":"25.9"},2.319227809887722,1244872,"[PC (18:1/22:5)] 1-(11Z-octadecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phosphocholine",0,"bp",null,-0.1,"xC13xNa+",0.02,0.52,1853677.25,142,{"v":1.4038728381833658,"d":"1.40"},{"v":0.47199473648383405,"d":"0.472"},"H","pos",10,809485.375,1760806.625,1774168.625,1834071.25,1712026.75,1601985.375,1826008.875,1782354.25,1853677.25,1385440.875,0,0,null,142,"bp",null,1,1467,0.594095520416002]
[785.593740195305,10.123538309733068,"C44H84NO8P",54,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",5,0,"Lipids: Glycerophospholipids",0.35666705395069676,{"v":25.9152307174135,"d":"25.9"},0.35666705395069676,1244872,"[PC (18:1/22:5)] 1-(11Z-octadecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phosphocholine",-47.99973411236601,"787.61-H2",null,1.5,"xC13",0.01,0.48,1608845.625,142,{"v":1.5073469995449398,"d":"1.51"},{"v":0.37595311589119373,"d":"0.376"},"H","pos",10,618083.375,1255844.875,1608845.625,1525312.125,1543571.75,1494784.375,1402120.25,1422539.875,1196355.625,1029089.75,0,0,null,142,"787.61-H2",null,1,1468,1.1100039812355689]
[781.562160398508,10.106856689453116,"C44H80NO8P",39,"[PC (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine",5,0,"Lipids: Glycerophospholipids",0.0005098865890351047,{"v":25.79295194888306,"d":"25.8"},-0.6904135675064736,1244872,"[PC (18:1/22:5)] 1-(11Z-octadecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phosphocholine",-52.03131390916303,"783.58-H2",null,null,"xNa+",0.09,0.46,1124654.25,142,{"v":1.3184301929878899,"d":"1.32"},{"v":0.5019787643966493,"d":"0.502"},"H","pos",10,543010.9375,1066303.125,893476.0625,1045076.625,836219,938438.5625,1124654.25,997114,1119914,864371.3125,0,0,null,142,"783.58-H2",null,null,1469,0.4526166526602942]
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[783.578076133114,10.1378466796875,"C44H82NO8P",21,"PC(18:2(9Z,12Z)/18:1(9Z))",5,0,"Lipids: Glycerophospholipids",0.3396384004240084,{"v":26.019792595332603,"d":"26.0"},null,1244872,"[PC (18:1/22:5)] 1-(11Z-octadecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phosphocholine",-50.01539817455705,"781.56+H2",null,null,"xNa+",0.13,0.45,1023712,142,{"v":1.4736105578707424,"d":"1.47"},{"v":0.35483540493408566,"d":"0.355"},"H","pos",10,431652.125,833934.5,813418.9375,879837.625,821164.4375,918952.5,1016811,848170.8125,1023712,627055.625,0,0,null,142,"781.56+H2",null,null,1471,0.9441147216496378]
[805.562174190866,10.104495035807282,"C46H80NO8P",28,"[PC (16:0/22:6)] 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine",0.30000001192092896,0,"Lipids: Glycerophospholipids",0.017616103104967237,{"v":25.775608049464495,"d":"25.8"},null,1244872,"[PC (18:1/22:5)] 1-(11Z-octadecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phosphocholine",-28.031300116805028,"natural alkane chains","xNa+",null,null,0.02,0.44,1016944.1875,142,{"v":1.8686761281835358,"d":"1.87"},{"v":0.21542353601179665,"d":"0.215"},"H","pos",10,306016.09375,578045.375,953552.1875,931051.9375,916100.5625,1016944.1875,817049.6875,834974.875,637142.6875,528591.0625,0,0,null,142,"natural alkane chains",null,null,1472,3.967690096869338]
[834.596860486295,10.123543395996084,{"$nulls":9},1244872,"[PC (18:1/22:5)] 1-(11Z-octadecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phosphocholine",1.0033861786239413,"bp|C13 isotope #1","xC13",null,null,{"v":0,"d":"0.00"},0.43,976124.4375,142,{"v":1.4277629597105226,"d":"1.43"},{"v":0.39426956660242946,"d":"0.394"},null,null,10,474494.25,890862.25,941495.375,912508.25,837964.3125,859100.125,973281,976124.4375,932871,721376.375,0,0,null,142,"bp|C13 isotope #1",null,null,1473,0.9837699173607769]
[786.596920422623,10.11639506022135,{"$nulls":9},1244872,"[PC (18:1/22:5)] 1-(11Z-octadecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phosphocholine",-46.996553885048,"787.61-H2|C13 isotope #1","xC13",null,null,0.04,0.43,802201.3125,142,{"v":1.640263243224126,"d":"1.64"},{"v":0.2790992293511522,"d":"0.279"},null,null,10,306222.65625,576482.875,795930.4375,802201.3125,764100.375,739994.75,705331.5625,742537.875,634608.375,527403.75,0,0,null,142,"787.61-H2|C13 isotope #1",null,null,1474,2.1458561591451653]
[757.562239300061,10.118771769205717,"C42H80NO8P",34,"[PC (16:0/18:2)] 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",5,0,"Lipids: Glycerophospholipids",0.1046779594803956,{"v":25.880332405316025,"d":"25.9"},null,1244872,"[PC (18:1/22:5)] 1-(11Z-octadecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phosphocholine",-76.03123500761001,"fragment?",{"$nulls":3},0.12,0.56,707458.75,142,{"v":1.491090660018773,"d":"1.49"},{"v":0.4229521237942726,"d":"0.423"},"H","pos",10,262299.6875,610758.8125,561892.375,668370.875,605100.3125,705545.8125,707458.75,594350.625,547984.6875,484742.34375,0,0,null,142,"fragment?",null,null,1475,0.6848127493254283]
[280.14248837224,10.19497670491535,"C14H20N2O4",1,"Val-Tyr",5,0,"Peptide(di-)",0.6367201012456912,{"v":-15.66204256516682,"d":"-15.7"},null,1244872,"[PC (18:1/22:5)] 1-(11Z-octadecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phosphocholine",-553.450985935431,"fragment?",{"$nulls":3},0.05,1,424056.0625,142,{"v":1.8489085479287164,"d":"1.85"},{"v":0.4409505735202503,"d":"0.441"},"H","pos",10,60732.3671875,353383.03125,217199.203125,404167.8125,200126.109375,368157.21875,370629.6875,395031.8125,424056.0625,212108.84375,0,0,null,142,"fragment?",null,null,1476,0.7165169342760425]
[122.047989925872,10.12115834554035,"C6H6N2O",4,"Picolinamide",5,0,0,-0.1644773069428502,{"v":14.047460272488275,"d":"14.0"},null,1244872,"[PC (18:1/22:5)] 1-(11Z-octadecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phosphocholine",-711.545484381799,"fragment?",{"$nulls":3},0.19,0.19,333993.15625,142,{"v":1.0420119309885019,"d":"1.04"},{"v":0.8198732269836441,"d":"0.820"},"H","pos",10,257819.09375,299196.78125,251567.28125,289338.25,233922.09375,229557.359375,328548.5625,251868.625,333993.15625,316149.53125,0,0,null,142,"fragment?",null,null,1477,0.03606604163546647]
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[787.605557310835,10.121178385416666,{"$nulls":6},-4.510726348711775,null,null,1244872,"[PC (18:1/22:5)] 1-(11Z-octadecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phosphocholine",-45.98791699683602,"785.59+H2",{"$nulls":3},0.06,0.3,248361.65625,142,{"v":1.4983806408175935,"d":"1.50"},{"v":0.2328188756956623,"d":"0.233"},null,null,10,119855.9140625,183594.078125,248361.65625,228603.703125,246688.875,240465.03125,236838.703125,217844.890625,237232.5625,167819.015625,0,0,null,142,"785.59+H2",null,null,1479,2.58534428277545]
[730.572785792793,10.137826538085934,{"$nulls":9},1244872,"[PC (18:1/22:5)] 1-(11Z-octadecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phosphocholine",-103.02068851487809,"fragment?",{"$nulls":3},0.15,0.36,217946.0625,142,{"v":1.0706705039932127,"d":"1.07"},{"v":0.6858986234781255,"d":"0.686"},null,null,10,165802.890625,134797.015625,176974.15625,161007.015625,169911.5625,158590.171875,177486.046875,144357.40625,217946.0625,129322.640625,0,0,null,142,"fragment?",null,null,1480,0.10959605016629004]
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[130.11061093033,37.259449869791666,"C6H14N2O",2,"N-Acetylputrescine",4,"TBR","Amino Acid Metabolism",0.007150300834474917,{"v":59.568676628763654,"d":"59.6"},null,1244872,"N-Acetylputrescine",0,"bp",null,-0.2,"xC13",0.13,0.13,1833294.25,143,{"v":1.3517876313941752,"d":"1.35"},{"v":0.16350496183811483,"d":"0.164"},"H","pos",10,1169696.125,1320568.375,1370482.375,1134922.375,1333061.375,1401358.125,1533014.5,1833294.25,1578829.875,1355781,0,0,null,143,"bp",null,1,1482,3.397906020269039]
[131.113961631388,37.2521838378905,{"$nulls":9},1244872,"N-Acetylputrescine",1.0033507010579967,"bp|C13 isotope #1","xC13",null,null,0.15,0.21,117444.0078125,143,{"v":1.307746481105285,"d":"1.31"},{"v":0.21888500629153063,"d":"0.219"},null,null,10,74133.4453125,88549.6953125,91933.875,76059.71875,70623.5859375,95729.2109375,95304.296875,117444.0078125,101779.2109375,90152.7265625,0,0,null,143,"bp|C13 isotope #1",null,null,1483,1.7955145961879964]
[387.18934822088,5.707651830602567,{"$nulls":6},-3.3879410210656355,null,null,12472,null,0,"bp",{"$nulls":3},1.41,1.41,1825207.75,144,{"v":1.7208147389626718,"d":"1.72"},{"v":0.7474689067382645,"d":"0.747"},null,null,9,539400.1875,521264.6875,1692332.5,825077.9375,1171855,908262.125,1825207.75,0,956223.5,466441.40625,0,0,null,144,"bp",null,1,1484,0.08772153293623908]
[123.032018587911,7.6129833475748665,"C6H5NO2",4,"Nicotinate",10,"Trypanocyc_TBR","Metabolism of Cofactors and Vitamins",-0.09275705691355156,{"v":1.5064446343315534,"d":"1.5"},null,1244872,"Nicotinate",0,"bp",{"$nulls":3},0.43,0.65,1812729.75,145,{"v":1.9691319850207787,"d":"1.97"},{"v":0.3353165820870998,"d":"0.335"},"H","pos",10,287530.4375,771002.5625,1812729.75,851134.1875,1567062.625,995213.5625,724406.0625,1359985.125,551825.4375,740446.9375,0,0,null,145,"bp",null,1,1485,0.8251333328276484]
[853.805095144341,18.67865010579417,{"$nulls":9},1244872,null,0,"bp",null,"C16","xC13",0.07,0.07,1767477.75,146,{"v":1.030014509185566,"d":"1.03"},{"v":0.6771638054201776,"d":"0.677"},null,null,10,1589032,1647969.125,1689378,1767477.75,1671316.75,1719597.25,1579898.625,1754259.5,1668588.25,1558715.125,0,0,null,146,"bp",null,1,1486,0.13932692561703325]
[921.792596159962,18.678733317057166,{"$nulls":9},1244872,null,67.98750101562109,"sodium-formate","xNa-form","C17","xC13",{"v":0,"d":"0.00"},0.04,1627262.25,146,{"v":1.0139635029663745,"d":"1.01"},{"v":0.11990100818234806,"d":"0.120"},null,null,10,1362656.875,1353495.375,1421502,1480877,1479486.75,1511664.125,1378680.25,1375399,1627262.25,1531387.125,0,0,null,146,"sodium-formate",null,1,1487,7.594837021040449]
[989.779742250366,18.69011678059883,{"$nulls":9},1244872,null,135.97464710602503,"potential bp",null,"C20","xC13",0.03,0.09,1350715.375,146,{"v":1.0639503179725114,"d":"1.06"},{"v":0.24383324373060172,"d":"0.244"},null,null,10,1202711.125,1278910.625,1350715.375,1288010,1348069.125,1180622.25,1346235.75,1294086.5,1251987.375,1343065,0,0,null,146,"potential bp",null,1,1488,1.477018546077266]
[1057.76779853711,18.692900187174335,{"$nulls":9},1244872,null,203.96270339276896,"potential bp",null,"C22","xC13",0.02,0.05,1182386.875,146,{"v":0.982376403007693,"d":"0.98"},{"v":0.4371350919797985,"d":"0.437"},null,null,10,1145429.25,1124716,1098552.75,1182386.875,1173362.75,1165994.375,1098172.875,1131964.25,1132957.375,1139444.5,0,0,null,146,"potential bp",null,1,1489,0.5094704935268263]
[1125.75487445526,18.690100301106668,{"$nulls":9},1244872,null,271.9497793109191,"potential bp",{"$nulls":3},0.08,0.08,1060343.5,146,{"v":1.0831400564025044,"d":"1.08"},{"v":0.3811300686798676,"d":"0.381"},null,null,10,886577.0625,930008.9375,1010696.5,1016337.3125,965798.625,975282.5,929116.5625,1038500.5,1060343.5,997654.8125,0,0,null,146,"potential bp",null,null,1490,0.823409719008739]
[1193.7422776179,18.687249959309835,{"$nulls":9},1244872,null,339.9371824735591,"potential bp",{"$nulls":3},0.02,0.07,823570.875,146,{"v":1.0073119762700802,"d":"1.01"},{"v":0.8248349067594556,"d":"0.825"},null,null,10,694333.875,660327.25,823570.875,748455.9375,790589,751280.75,674472.4375,690093.9375,801441.125,739633.6875,0,0,null,146,"potential bp",null,null,1491,0.03502865125855416]
[887.798617519409,18.692950032552,{"$nulls":9},1244872,null,33.993522375068096,"potential bp",{"$nulls":3},{"v":0.1,"d":"0.10"},0.2,501588.8125,146,{"v":1.1011654059213156,"d":"1.10"},{"v":0.38742531027781457,"d":"0.387"},null,null,10,398293.4375,363152.625,501588.8125,429136.5625,366368.625,438520.59375,390849.65625,447628.40625,458322.5,346438.28125,0,0,null,146,"potential bp",null,null,1492,0.665432169185202]
[1023.77350590534,18.701700032552,{"$nulls":9},1244872,null,169.96841076099906,"potential bp",{"$nulls":3},0.06,0.24,495645.90625,146,{"v":0.9140794667326971,"d":"0.91"},{"v":0.6993193882731746,"d":"0.699"},null,null,10,352952.90625,495645.90625,384409.34375,308016.375,476181.53125,362258.90625,403105.5625,372581.1875,419576.71875,423517.9375,0,0,null,146,"potential bp",null,null,1493,0.12483354713666675]
[955.785710542349,18.684416910807165,{"$nulls":9},1244872,null,101.98061539800801,"potential bp",{"$nulls":3},0.05,0.16,450482.4375,146,{"v":1.0498378044627907,"d":"1.05"},{"v":0.7229744693792443,"d":"0.723"},null,null,10,446926.15625,361049.21875,356847.125,450482.4375,384067.9375,407999.65625,439463.34375,408779.75,398239.75,352125.9375,0,0,null,146,"potential bp",null,null,1494,0.09748824998528782]
[819.81126516669,18.687233276367166,{"$nulls":9},1244872,null,-33.99382997765099,"fragment?",{"$nulls":3},0.03,0.07,430316.84375,146,{"v":1.3426934015002576,"d":"1.34"},{"v":0.031390839028239415,"d":"0.031"},null,null,10,308923.625,316856.40625,412734.40625,372125.78125,430316.84375,411579.15625,410485.75,429744.96875,338912,330388.03125,0,0,null,146,"fragment?",null,null,1495,53.00157393888015]
[963.773256261948,18.673166684751,{"$nulls":9},12472,null,109.968161117607,"potential bp","C3H4Cl2",null,null,1.41,1.41,405670.6875,146,{"v":0.5599905131017845,"d":"0.56"},{"v":0.5758506900345539,"d":"0.576"},null,null,9,272543.96875,256475.09375,337029.5,262489,274308.65625,405670.6875,0,296245.65625,242815.578125,242112.15625,0,0,null,146,"potential bp",null,null,1496,0.3077916656175621]
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[854.807722066201,18.672916463215998,{"$nulls":9},1244872,null,1.0026269218600419,"bp|C13 isotope #1","xC13",null,null,0.13,0.16,315592.5,146,{"v":0.9099591310071773,"d":"0.91"},{"v":0.5966703399580116,"d":"0.597"},null,null,10,237679.78125,299394.5625,250062.234375,242622.46875,272450.03125,315592.5,266875.375,221840.328125,270376.03125,293878.65625,0,0,null,146,"bp|C13 isotope #1",null,null,1498,0.2003263953629811]
[922.794525056924,18.675733235677,{"$nulls":6},-4.784295781670141,null,null,1244872,null,68.98942991258309,"sodium-formate|C13 isotope #1","xC13",null,null,{"v":0,"d":"0.00"},0.11,297695.5625,146,{"v":1.0298257572613032,"d":"1.03"},{"v":0.6031031664999639,"d":"0.603"},null,null,10,230925.1875,250909.8125,284273.375,247511.375,254297.25,297695.5625,247988.5,248217.59375,232488.609375,244584.765625,0,0,null,146,"sodium-formate|C13 isotope #1",null,null,1499,0.25852382618883424]
[990.782581250457,18.6844834391275,{"$nulls":9},1244872,null,136.9774861061161,"potential bp|C13 isotope #1","xC13",null,null,0.07,0.22,294995.21875,146,{"v":1.0624481128878385,"d":"1.06"},{"v":0.6055268582773495,"d":"0.606"},null,null,10,219236.1875,260038.203125,258961.609375,190035.96875,265770.5625,246950.078125,242398.921875,266805.25,267598.71875,294995.21875,0,0,null,146,"potential bp|C13 isotope #1",null,null,1500,0.1981425290772311]
[1050.28216250541,18.747816569010336,{"$nulls":9},1244872,null,196.4770673610691,"potential bp","xC13",null,null,0.06,0.25,282012.125,146,{"v":1.035296479394096,"d":"1.04"},{"v":0.7958214769312861,"d":"0.796"},null,null,10,247786.046875,201158.78125,198580.515625,216380.640625,207796.015625,220180.265625,242255.15625,222535.84375,282012.125,196948.234375,0,0,null,146,"potential bp",null,null,1501,0.04898668546663726]
[1058.77011698327,18.682018590856334,{"$nulls":9},1244872,null,204.96502183892915,"potential bp|C13 isotope #1","xC13",null,null,0.19,1.41,280382.03125,146,{"v":2.1824618652395635,"d":"2.18"},{"v":0.43762209072507513,"d":"0.438"},null,null,9,0,222922.4375,240663.015625,280382.03125,226382.3125,238198.921875,275876.1875,210643.53125,205007.65625,252361.6875,0,0,null,146,"potential bp|C13 isotope #1",null,null,1502,0.6439656798569781]
[641.855575538212,18.721850179036334,{"$nulls":9},1244872,null,-211.949519606129,"fragment?",{"$nulls":3},0.15,0.18,260813.34375,146,{"v":1.1744213835071573,"d":"1.17"},{"v":0.3717346030562881,"d":"0.372"},null,null,10,214432.828125,187337.09375,217703.03125,180143.703125,244136.609375,188667.0625,211033.84375,260813.34375,205303.15625,184546.328125,0,0,null,146,"fragment?",null,null,1503,0.7644072045838969]
[308.196468956808,18.7881390041775,{"$nulls":9},1244872,null,-545.608626187533,"fragment?",{"$nulls":3},0.06,0.23,188078.34375,146,{"v":0.9622231060219798,"d":"0.96"},{"v":0.7368294262589862,"d":"0.737"},null,null,10,149725.8125,177106.328125,155291.53125,138981.921875,138674.59375,157922.28125,163872.984375,150612.453125,135795.90625,188078.34375,24466.318359375,30710.87109375,null,146,"fragment?",null,null,1504,0.08235301163441526]
[583.8540027204,18.637333396629,{"$nulls":9},1244872,null,-269.95109242394096,"fragment?","xCl37",null,null,0.18,1.41,181944.875,146,{"v":1.322386689245224,"d":"1.32"},{"v":0.8018073882028756,"d":"0.802"},null,null,9,0,157321.09375,156253.5,132850.078125,181944.875,163430.0625,91050.203125,116989.1171875,161983.703125,134551.359375,0,0,null,146,"fragment?",null,null,1505,0.05059126414345355]
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[1093.67799439368,4.9194499969482335,{"$nulls":9},12472,null,0,"bp",null,"C67","xC13",1.41,1.41,1678634.875,148,{"v":0.559357495949609,"d":"0.56"},{"v":0.7462373576599781,"d":"0.746"},null,null,8,543311.75,0,704072.5625,279135.125,1678634.875,493394.09375,303905.5,0,509824,423964.96875,0,0,null,148,"bp",null,1,1507,0.07394647524435659]
[1094.68126857905,4.928366597493483,{"$nulls":9},12472,null,1.0032741853701737,"hydrogen","xC13",null,null,1.41,1.41,1235449.5,148,{"v":0.6445305782381526,"d":"0.64"},{"v":0.7974480648585823,"d":"0.797"},null,null,8,454291.625,0,590389.5625,208239.96875,1235449.5,369853.21875,292804.84375,0,401863.25,366053.90625,0,0,null,148,"hydrogen",null,null,1508,0.04463641166560843]
[168.089903210935,28.420849609375,"C8H12N2O2",3,"Pyridoxamine",8,"TBR","Metabolism of Cofactors and Vitamins",0.13808645120235696,{"v":25.56897291687435,"d":"25.6"},null,1244872,"Pyridoxamine",0,"bp",null,1.1,"x-NH3xC13",0.16,0.3,1651972.625,149,{"v":0.909949979979669,"d":"0.91"},{"v":0.673887130697814,"d":"0.674"},"H","pos",10,1643251.75,1217277.875,1651972.625,1077873.75,1039530.6875,977632.6875,1153434.375,1449504.5,1155457.875,916678.625,0,0,null,149,"bp",null,1,1509,0.12328171295087212]
[151.063330660487,28.4711334228515,"C8H9NO2",16,"(Z)-4-Hydroxyphenylacetaldehyde-oxime",0.30000001192092896,"TBR","Amino Acid Metabolism",0.004372252283498988,{"v":70.52360024840432,"d":"70.5"},null,1244872,"Pyridoxamine",-17.02657255044801,"minus nh3","x-NH3",null,null,0.13,0.4,253634.4375,149,{"v":0.845845986444086,"d":"0.85"},{"v":0.5753378522183826,"d":"0.575"},"H","pos",10,253634.4375,170092.0625,237035.796875,133454.390625,154635.28125,145259.65625,162200.765625,196206.59375,150960.40625,121979.015625,0,0,null,149,"minus nh3",null,null,1510,0.2622132787258327]
[169.09327060371,28.47356648763017,{"$nulls":9},1244872,"Pyridoxamine",1.0033673927750044,"bp|C13 isotope #1","xC13",null,null,0.23,0.38,163676.84375,149,{"v":0.9570266160244799,"d":"0.96"},{"v":0.8377054761698608,"d":"0.838"},null,null,10,135693.34375,112129.9296875,163676.84375,93883.1640625,92927.546875,79862.140625,99585.6875,137587.78125,93664.078125,81522.234375,0,0,null,149,"bp|C13 isotope #1",null,null,1511,0.02836318452259872]
[189.082417690955,7.9920132954915335,"C8H15NO2S",1,"Prenyl-L-cysteine",3,0,"Amino Acid Metabolism",0.3579972165915166,{"v":-42.36788721052171,"d":"-42.4"},null,1244872,"Prenyl-L-cysteine",0,"bp",null,1.5,"xS34xC13",0.01,0.11,1650178.625,150,{"v":1.088713618725896,"d":"1.09"},{"v":0.07569585405335955,"d":"0.076"},"H","pos",10,1479869.875,1522859.625,1650178.625,1405926.125,1550150.125,1375843.75,1627219.25,1641893.25,1499411,1604607.375,0,0,null,150,"bp",null,1,1512,17.19452342542381]
[729.586413069972,8.10019440827545,{"$nulls":9},1244872,"Prenyl-L-cysteine",540.5039953790169,"potential bp","xC13",null,null,0.03,1.41,774306.375,150,{"v":2.2284575866110985,"d":"2.23"},{"v":0.43469223259716483,"d":"0.435"},null,null,9,0,662384.4375,668045.625,557559.75,579352.8125,622563.9375,751968.9375,724126.6875,595234.8125,774306.375,0,0,null,150,"potential bp",null,null,1513,0.7532232231156323]
[190.08571830453,8.001564992268866,{"$nulls":9},1244872,"Prenyl-L-cysteine",1.003300613574993,"bp|C13 isotope #1","xC13",null,null,0.12,0.21,170379.28125,150,{"v":1.0518924509222451,"d":"1.05"},{"v":0.6939571789782037,"d":"0.694"},null,null,10,141050.765625,124279.5546875,170379.28125,125489.25,115210.4140625,117747.1328125,151821.4375,127277.5234375,132269.203125,133736.484375,0,0,null,150,"bp|C13 isotope #1",null,null,1514,0.10726510619801204]
[191.078171949186,7.992020009358717,{"$nulls":9},1244872,"Prenyl-L-cysteine",1.9957542582309884,"halogen (F) exchange (hydroxy)","xS34",null,null,0.18,0.18,85955.59375,150,{"v":0.9632552785813374,"d":"0.96"},{"v":0.8205518263330349,"d":"0.821"},null,null,10,66096.921875,74318.3359375,79987,85955.59375,61664.12109375,77534.8125,76233.9296875,59021.80859375,70045.328125,66700.7109375,0,0,null,150,"halogen (F) exchange (hydroxy)",null,null,1515,0.03658201510231607]
[112.027238814081,7.82509170532225,"C4H4N2O2",1,"Uracil",10,"Trypanocyc_TBR","Nucleotide Metabolism",-0.36764187260793385,{"v":-1.1983370540119946,"d":"-1.2"},null,1244872,"Uracil",0,"bp",{"$nulls":3},0.39,0.55,1647412.625,151,{"v":1.4794005942050574,"d":"1.48"},{"v":0.4856511773836757,"d":"0.486"},"H","pos",10,469173.65625,1062820.625,1647412.625,1491365.625,1412298.5,1419445.75,818460.625,1447972.625,574743.6875,794528,0,0,null,151,"bp",null,1,1516,0.3602237872971979]
[812.67704396162,7.829988945855034,"C47H93N2O6P",1,"SM(d18:1/24:1(15Z))",0.1,0,"Lipids: Sphingolipids",-0.09356530169829204,{"v":4.2144241599436745,"d":"4.2"},null,1244872,"Uracil",700.649805147539,"814.69-H2",null,0.1,"xC13",0.18,1.41,948598.125,151,{"v":2.2794487717615675,"d":"2.28"},{"v":0.41132899544937773,"d":"0.411"},"H","pos",9,0,446072.03125,948598.125,777126.125,931044.125,834484.875,442003.09375,574795.25,260580.359375,458119.375,0,0,null,151,"814.69-H2",null,1,1517,0.7518639215165503]
[813.680691207337,7.835274138274016,{"$nulls":9},1244872,"Uracil",701.653452393256,"811.67+H2","xC13",null,null,0.19,1.41,490903.15625,151,{"v":2.3962827884104096,"d":"2.40"},{"v":0.3817538317649287,"d":"0.382"},null,null,9,0,237309.9375,490903.15625,361336.625,463313.5625,403189.15625,246702.90625,321958.8125,161727.65625,262029.90625,0,0,null,151,"811.67+H2",null,null,1518,0.8857289715443254]
[810.661351620811,7.835255658185034,{"$nulls":9},1244872,"Uracil",698.6341128067301,"812.68-H2",null,"C43","xC13",0.05,1.41,336186.125,151,{"v":2.2749156741693586,"d":"2.27"},{"v":0.4222402095173355,"d":"0.422"},null,null,9,0,159542.046875,336186.125,273708.46875,276261.625,312016.09375,174546.625,188398.078125,111075.5625,182171.65625,0,0,null,151,"812.68-H2",null,1,1519,0.8066248707558916]
[814.691994406652,7.83582503000895,"C47H95N2O6P",3,"SM(d18:0/24:1(15Z))",0.1,0,"Lipids: Sphingolipids",-0.9274580484525708,{"v":4.285764788300361,"d":"4.3"},null,12448,"Uracil",702.664755592571,"812.68+H2",{"$nulls":3},{"v":0.2,"d":"0.20"},1.41,240315.875,151,{"v":1.974164937011989,"d":"1.97"},{"v":0.5027671190178775,"d":"0.503"},"H","pos",8,0,136309.421875,227190.171875,221803.046875,223250.609375,240315.875,115533.25,153564.03125,0,132657.1875,0,0,null,151,"812.68+H2",null,null,1520,0.4402299102514584]
[811.665000590535,7.838802083333333,{"$nulls":9},12448,"Uracil",699.637761776454,"813.68-H2","xC13",null,null,0.09,1.41,157541.46875,151,{"v":3.749528801307435,"d":"3.75"},{"v":0.20611838003929406,"d":"0.206"},null,null,8,0,55669.60546875,157541.46875,135354.234375,151382.25,125446.5703125,97561.234375,111173.5546875,0,104758.8203125,0,0,null,151,"813.68-H2",null,null,1521,3.5667014881823698]
[139.085803182024,17.41441684299033,{"$nulls":11},0,"bp",{"$nulls":3},0.07,1.01,637742.5625,152,{"v":1.7542505190709772,"d":"1.75"},{"v":0.48144871100977643,"d":"0.481"},null,null,10,94915.8046875,571211.9375,574791.9375,563945.5625,534645.375,581570.375,556169.4375,612385.5,594391.75,637742.5625,1630203.875,1289502.25,null,152,"bp",null,1,1522,0.5487240351527671]
[435.334936904542,17.411939401337502,{"$nulls":11},296.249133722518,"potential bp",{"$nulls":3},0.11,1.41,47678.91015625,152,{"v":1.84232123313347,"d":"1.84"},{"v":0.5529815793407751,"d":"0.553"},null,null,9,0,41983.74609375,42752.19921875,47044.55859375,37549.9375,46825.5546875,35580.0078125,41767.5390625,36493.828125,47678.91015625,76229.7265625,71503.8125,null,152,"potential bp",null,null,1523,0.34721089027945706]
[223.120985100571,14.43279037475585,"C12H17NO3",2,"Cerulenin",3,0,0,0.65032280721971,{"v":49.19202094834586,"d":"49.2"},-2.352527235028552,72,"Cerulenin",0,"bp",{"$nulls":3},0.14,0.64,1609921.375,153,{"v":0.3887612096564281,"d":"0.39"},{"v":0.40547154158247334,"d":"0.405"},"H","pos",10,1609921.375,604422.25,391227.46875,593350.5,311948.9375,470906.375,386901.5,473949.40625,416394.625,709279.0625,410346.90625,397169.125,null,153,"bp",null,1,1524,0.8992401617522049]
[660.520721058778,5.638733317057284,{"$nulls":9},1244872,null,0,"bp",null,"C34","xC13",0.02,0.33,1571770.125,154,{"v":0.8770550428147788,"d":"0.88"},{"v":0.17380615327461948,"d":"0.174"},null,null,10,1347223.75,1460115.875,637248.6875,1032384.0625,849206.375,910527.9375,1249900.75,1212290.625,1571770.125,1302064.625,0,0,null,154,"bp",null,1,1525,4.206724484182112]
[661.524114482088,5.64348169962565,{"$nulls":9},1244872,null,1.0033934233099444,"bp|C13 isotope #1","xC13",null,null,0.02,0.41,595834.5625,154,{"v":0.8038918195821017,"d":"0.80"},{"v":0.28801581193931824,"d":"0.288"},null,null,10,484995.375,588650.875,230066.046875,420635.28125,326625.8125,376018.8125,437365.625,425729.8125,595834.5625,504168.03125,0,0,null,154,"bp|C13 isotope #1",null,null,1526,2.037327032724511]
[632.489466851729,5.6465092976888,{"$nulls":9},244872,null,-28.03125420704896,"natural alkane chains","-C2H4",null,null,0.17,1.41,405064.21875,154,{"v":0.801973101041459,"d":"0.80"},{"v":0.40235904420417323,"d":"0.402"},null,null,9,399852.53125,294797.96875,152536.375,0,161274.203125,213271.390625,312637.125,244453.890625,393175.5625,405064.21875,0,0,null,154,"natural alkane chains",null,null,1527,0.6031913176059672]
[465.321893950643,5.6482533264159995,"C23H48NO6P",3,"[PC (15:1)] 1-(1Z-pentadecenyl)-sn-glycero-3-phosphocholine",5,0,"Lipids: Glycerophospholipids",-0.05598136653709826,{"v":-32.78441257093888,"d":"-32.8"},null,1244872,null,-195.198827108135,"fragment?",{"$nulls":3},0.12,0.18,321645.46875,154,{"v":1.196865188238428,"d":"1.20"},{"v":0.29030891144170656,"d":"0.290"},"H","pos",10,224233.765625,272414.875,263057.8125,204387.328125,160769.890625,160877.046875,272776,321645.46875,239499.921875,293899.21875,0,0,null,154,"fragment?",null,null,1528,1.0148883183422448]
[187.16852267372,35.171500244140496,"C9H21N3O",2,"N1-Acetylspermidine",7,0,0,0.3348519295447604,{"v":20.834078829526838,"d":"20.8"},null,1244872,"N1-Acetylspermidine",0,"bp",null,-0.4,"xC13",0.73,0.73,1534583,155,{"v":1.20004355544733,"d":"1.20"},{"v":0.81029150487684,"d":"0.810"},"H","pos",10,559060.875,1126721.375,601500.3125,663835.125,506989.375,457278.6875,488429.125,1534583,316290.46875,731973.125,0,0,null,155,"bp",null,1,1529,0.04013760331039766]
[188.171853275891,35.156983235677,{"$nulls":9},1244872,"N1-Acetylspermidine",1.0033306021710189,"bp|C13 isotope #1","xC13",null,null,0.69,0.69,146284.328125,155,{"v":1.306222910129138,"d":"1.31"},{"v":0.7357227961924899,"d":"0.736"},null,null,10,41724.47265625,108789.9765625,61229.390625,59565.984375,43379.390625,50366.16796875,50321.09375,146284.328125,36352.515625,73027.8515625,0,0,null,155,"bp|C13 isotope #1",null,null,1530,0.07749399983121649]
[121.089144545306,12.460257410120068,"C8H11N",6,"Phenethylamine",0.1,"TBR","Amino Acid Metabolism",-0.04504692621035767,{"v":2.09189601578434,"d":"2.1"},-0.04504692621035767,12448,"Phenethylamine",0,"bp",{"$nulls":3},0.94,1.41,1512689.75,156,{"v":2.487387967536843,"d":"2.49"},{"v":0.5273301236288475,"d":"0.527"},"H","pos",9,98419.828125,633446.375,263439.59375,191362.078125,230180.8125,142990.515625,307745.4375,1512689.75,100651.125,0,0,0,null,156,"bp",null,1,1531,0.34087575481952137]
[191.061724058396,12.509410476684566,"C7H13NO3S",1,"N-Acetylmethionine",0.1,0,0,0.5446326478588556,{"v":32.96340752869581,"d":"33.0"},null,12448,"Phenethylamine",69.97257951309001,"potential bp",{"$nulls":3},{"v":0.9,"d":"0.90"},1.41,607803.375,156,{"v":2.3582939473396105,"d":"2.36"},{"v":0.540203778074541,"d":"0.540"},"H","pos",8,0,314839.34375,128122.8203125,138903,148263.65625,138244.75,134680.34375,607803.375,158723.125,0,0,0,null,156,"potential bp",null,null,1532,0.2831225128195322]
[739.515345723004,5.34113830566405,"C41H74NO8P",24,"[PE (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine",7,0,"Lipids: Glycerophospholipids",0.19705207401418315,{"v":-12.335604446663657,"d":"-12.3"},null,1244872,"[PE (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine",0,"bp",null,{"v":1,"d":"1.0"},"xC13",0.02,0.13,1499477.25,157,{"v":1.0262340680135373,"d":"1.03"},{"v":0.75479565296671,"d":"0.755"},"H","pos",10,1499477.25,1317899.375,833543.9375,901276.3125,711872.5,859978.75,1469196.375,1422091.5,1308192.75,1284526.25,0,0,null,157,"bp",null,1,1533,0.07762101396437582]
[715.515552519541,5.374455057779934,"C39H74NO8P",11,"[PE (16:0/18:2)] 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine",0.30000001192092896,0,"Lipids: Glycerophospholipids",0.49267931821866157,{"v":-11.639225474860787,"d":"-11.6"},null,1244872,"[PE (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine",-23.999793203463014,"713.50+H2","-xNH3->ACN",3.4,"xC13",0.25,0.28,1096077.875,157,{"v":1.0854096281165755,"d":"1.09"},{"v":0.7362379937744293,"d":"0.736"},"H","pos",10,898501.4375,815348.8125,568632.75,683383.875,498873.90625,741881.875,764151.6875,1096077.875,576752.875,795718.625,0,0,null,157,"713.50+H2",null,1,1534,0.09149808492542]
[725.536258201854,5.33401006062825,"C41H76NO7P",13,"PE(18:2(9Z,12Z)/P-18:1(11Z))",5,0,"Lipids: Glycerophospholipids",0.4385749023581856,{"v":-12.485727094659964,"d":"-12.5"},null,1244872,"[PE (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine",-13.97908752114995,"oxidation>H2O elimination",null,1.3,"xC13",0.27,0.27,1078522.375,157,{"v":1.0636216379924877,"d":"1.06"},{"v":0.811816384472285,"d":"0.812"},"H","pos",10,789034.125,909764.875,662069.0625,722867.1875,609188.0625,822569.1875,728357,1078522.375,675993.125,926318.75,0,0,null,157,"oxidation>H2O elimination",null,1,1535,0.04257315541975071]
[699.520533085395,5.38634170532225,"C39H74NO7P",6,"PE(16:1(9Z)/P-18:1(11Z))",5,0,"Lipids: Glycerophospholipids",0.3903895434730113,{"v":-11.392858608866076,"d":"-11.4"},null,1244872,"[PE (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine",-39.994812637609016,"fragment?",null,1.4,"xC13",0.36,0.36,1055409.25,157,{"v":1.0499105086024736,"d":"1.05"},{"v":0.8812085291324934,"d":"0.881"},"H","pos",10,771460,835363.4375,518131.03125,557987,489669.375,675690.75,631611.5625,1055409.25,748502.875,869152.5625,0,0,null,157,"fragment?",null,1,1536,0.017506898739150064]
[741.531207473188,5.341136627197249,"C41H76NO8P",20,"[PE (18:1/18:2)] 1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine",5,0,"Lipids: Glycerophospholipids",0.4820746001953153,{"v":-12.33563974843474,"d":"-12.3"},null,1244872,"[PE (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine",2.015861750184058,"double bond","H2",1.7,"xNa+xC13",0.04,0.23,1015140.8125,157,{"v":0.9887460686194328,"d":"0.99"},{"v":0.9561614779858836,"d":"0.956"},"H","pos",10,1015140.8125,731343.3125,590035.75,582158.5625,566250.25,657298.6875,889363.3125,837466,845490.0625,778675.8125,0,0,null,157,"double bond",null,1,1537,0.002320626309276603]
[765.529013954799,5.312624969482417,"C43H76NO8P",28,"PE(20:2(11Z,14Z)/18:3(6Z,9Z,12Z))",5,0,"Lipids: Glycerophospholipids",-2.4375831854631826,{"v":-12.938519742426896,"d":"-12.9"},null,1244872,"[PE (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine",26.01366823179501,"767.55-H2","C2H2",-23.3,"xC13",0.52,0.52,865656.4375,157,{"v":1.261583721896819,"d":"1.26"},{"v":0.6753098833981646,"d":"0.675"},"H","pos",10,398468.59375,606401.25,385344.375,348599.71875,328987.8125,426075.75,402071,865656.4375,338738.34375,403818.125,0,0,null,157,"767.55-H2",null,1,1538,0.1338268406073282]
[740.518785073558,5.357791697184234,{"$nulls":9},1244872,"[PE (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine",1.0034393505540038,"742.53-H2","xC13",null,null,0.07,0.23,690913.3125,157,{"v":1.0418331361340913,"d":"1.04"},{"v":0.580348067608931,"d":"0.580"},null,null,10,630432.4375,630559.5625,366667.375,417594.65625,301063.65625,418146.1875,622829.9375,690913.3125,546804.9375,618400.4375,0,0,null,157,"742.53-H2",null,null,1539,0.30015933051539556]
[763.51525142529,5.28644170125325,"C43H74NO8P",24,"[PE (16:0/22:6)] 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine",0.30000001192092896,0,"Lipids: Glycerophospholipids",0.06735332831525637,{"v":-13.497894029127146,"d":"-13.5"},null,1244872,"[PE (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine",23.999905702286014,"765.53-H2","xNa+",-4.9,"xC13",0.15,0.16,682649.25,157,{"v":1.3400561512819815,"d":"1.34"},{"v":0.20113594758129436,"d":"0.201"},"H","pos",10,512934.125,410553.25,395179.78125,455882,407486.84375,453305.71875,554875.6875,682649.25,359934,413368.59375,0,0,null,157,"765.53-H2",null,1,1540,1.8393736906740075]
[793.562394796502,5.2817116800944,"C45H80NO8P",28,"PE(18:0/22:5(4Z,7Z,10Z,13Z,16Z))",5,0,"Lipids: Glycerophospholipids",0.3336808700004128,{"v":-13.59953672997088,"d":"-13.6"},null,1244872,"[PE (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine",54.04704907349799,"potential bp","C4H6",-1.7,"xC13",0.07,0.17,666396.8125,157,{"v":1.0827629539204848,"d":"1.08"},{"v":0.44501142202365096,"d":"0.445"},"H","pos",10,625285.75,546293.6875,360693.90625,385674.5,349428.46875,378978.5,602146,666396.8125,653899.9375,512045.125,0,0,null,157,"potential bp",null,1,1541,0.45341315229143186]
[716.518978959488,5.374455006917317,{"$nulls":9},1244872,"[PE (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine",-22.996366763515994,"713.50+H2|C13 isotope #1","xC13",null,null,{"v":0.3,"d":"0.30"},0.35,507720.6875,157,{"v":1.2048031911260566,"d":"1.20"},{"v":0.5676811165325972,"d":"0.568"},null,null,10,380216.875,314772.90625,259858.484375,289037.46875,247800.765625,325355.40625,329605.21875,507720.6875,220483.265625,362870.4375,0,0,null,157,"713.50+H2|C13 isotope #1",null,null,1542,0.28132017565673406]
[726.539590722785,5.3387350463867165,{"$nulls":9},1244872,"[PE (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine",-12.97575500021901,"oxidation>H2O elimination|C13 isotope #1","xC13",null,null,0.26,0.26,500313.78125,157,{"v":1.095851232290373,"d":"1.10"},{"v":0.7258355568668675,"d":"0.726"},null,null,10,349509.96875,419993.375,290638.75,331656.59375,318347.59375,334014.5625,342947.40625,500313.78125,308781,372564.75,0,0,null,157,"oxidation>H2O elimination|C13 isotope #1",null,null,1543,0.09148734832038878]
[742.534424068934,5.345913289388017,{"$nulls":9},1244872,"[PE (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine",3.0190783459299837,"740.52+H2","xC13",null,null,0.08,0.21,475542.34375,157,{"v":1.0617161554030368,"d":"1.06"},{"v":0.7544895529641764,"d":"0.754"},null,null,10,475542.34375,352001.8125,294422.3125,295602.0625,272254.5,333316.09375,464955.53125,413661.46875,367488.21875,352062.1875,0,0,null,157,"740.52+H2",null,null,1544,0.07288842742561889]
[700.523970748822,5.362548319498684,{"$nulls":9},1244872,"[PE (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine",-38.99137497418201,"fragment?|C13 isotope #1","xC13",null,null,0.25,0.28,467377.5625,157,{"v":1.105204718655773,"d":"1.11"},{"v":0.6837758861221285,"d":"0.684"},null,null,10,349037.28125,370333.375,243792.046875,277005.40625,205292.484375,307696.71875,327674.28125,467377.5625,320139.96875,337414.34375,0,0,null,157,"fragment?|C13 isotope #1",null,null,1545,0.14340235402851567]
[767.547375844649,5.3197283935546835,"C43H78NO8P",31,"[PE (18:0/20:4)] 1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine",5,0,"Lipids: Glycerophospholipids",1.1280679902462543,{"v":-12.787713133428486,"d":"-12.8"},null,1244872,"[PE (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine",28.032030121644993,"765.53+H2","C2H4",{"v":5,"d":"5.0"},"xC13",0.09,0.11,430607.90625,157,{"v":1.0644890996090304,"d":"1.06"},{"v":0.5088587508962817,"d":"0.509"},"H","pos",10,394824.125,366368.46875,292604.625,282529.53125,272471,318087.6875,379673.3125,430607.90625,389571.28125,388538.34375,0,0,null,157,"765.53+H2",null,1,1546,0.35394427201756873]
[713.536056031419,5.4458516438802,"C40H76NO7P",5,"PC(14:1(9Z)/P-18:1(11Z))",1,0,"Lipids: Glycerophospholipids",0.16261468062478923,{"v":-37.71950634072373,"d":"-37.7"},null,1244872,"[PE (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine",-25.979289691584995,"fragment?",{"$nulls":3},0.43,0.43,383673.25,157,{"v":1.1074389527023054,"d":"1.11"},{"v":0.8134223316293943,"d":"0.813"},"H","pos",10,214210.34375,317395.90625,172917.625,221593.890625,199736.328125,253980.25,205048.21875,383673.25,202890.921875,211686.875,0,0,null,157,"fragment?",null,null,1547,0.03832936723540403]
[794.565789945554,5.372106679280583,{"$nulls":9},1244872,"[PE (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine",55.05044422255003,"potential bp|C13 isotope #1","xC13",null,null,0.02,0.14,318247.875,157,{"v":0.9240471578629994,"d":"0.92"},{"v":0.060302106468540416,"d":"0.060"},null,null,10,311922.75,318247.875,166786.4375,187114.140625,188876.796875,208163.359375,286615.8125,295691.5625,300071.28125,245535.578125,0,0,null,157,"potential bp|C13 isotope #1",null,null,1548,9.360014965053201]
[796.581614876572,5.4482482910156165,{"$nulls":9},1244872,"[PE (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine",57.06626915356799,"794.57+H2","xC13",null,null,0.39,0.39,238898.078125,157,{"v":0.9291614104416555,"d":"0.93"},{"v":0.8361801420539718,"d":"0.836"},null,null,10,173447.265625,229832,127893.953125,128613.078125,138975.9375,131740.515625,135813.453125,238898.078125,202826.765625,158481.140625,0,0,null,157,"794.57+H2",null,null,1549,0.029557238571182958]
[768.550645675485,5.3482550048828,{"$nulls":9},1244872,"[PE (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine",29.03529995248107,"765.53+H2|C13 isotope #1","xC13",null,null,{"v":0.1,"d":"0.10"},0.1,225105.953125,157,{"v":1.1231583313662896,"d":"1.12"},{"v":0.33526744589192486,"d":"0.335"},null,null,10,197701.515625,177292.78125,159781.890625,153177.46875,119045.875,137385.109375,225105.953125,196072.015625,173461.875,176783.734375,0,0,null,157,"765.53+H2|C13 isotope #1",null,null,1550,0.8467468499888121]
[713.499390481436,5.364933369954416,"C39H72NO8P",12,"[PE (16:0/18:3)] 1-hexadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine",5,0,"Lipids: Glycerophospholipids",-0.2235720597618086,{"v":-11.837362857145415,"d":"-11.8"},null,1244872,"[PE (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine",-26.015955241568008,"715.52-H2","-C2H2",null,null,0.01,0.32,195229.109375,157,{"v":1.1271780590497782,"d":"1.13"},{"v":0.6742823356007654,"d":"0.674"},"H","pos",10,195229.109375,123122.53125,116364.0859375,115240.4375,78870.5234375,125497.2578125,180241.703125,178597.28125,163994.28125,162702.109375,0,0,null,157,"715.52-H2",null,null,1551,0.157555289922226]
[139.085816215742,18.442527770995998,{"$nulls":9},1244872,null,0,"bp",{"$nulls":3},0.11,0.36,1490698.25,158,{"v":1.160712287834872,"d":"1.16"},{"v":0.6399465669271029,"d":"0.640"},null,null,10,887939.875,1490698.25,1296787,1229303.25,1225430,1221259.875,1277873,1483041.5,1376768.75,988811.6875,130417.984375,125672.7109375,null,158,"bp",null,1,1552,0.18023061608848462]
[95.914460841776,18.5096252441405,{"$nulls":9},1244872,null,-43.171355373965994,"fragment?",{"$nulls":3},0.07,0.2,60552.80078125,158,{"v":1.2200036872710027,"d":"1.22"},{"v":0.2083606904441495,"d":"0.208"},null,null,10,41688.34375,50287.70703125,55532.97265625,41668.9453125,42351.78125,45947.43359375,58716.33203125,53494.7890625,47526.703125,60552.80078125,15866.6708984375,16113.072265625,null,158,"fragment?",null,null,1553,2.0227431546250854]
[730.571172404096,5.831219991048167,{"$nulls":9},1244872,null,0,"bp",{"$nulls":3},0.31,0.31,1486568.125,159,{"v":1.1026787609548516,"d":"1.10"},{"v":0.7474612090858594,"d":"0.747"},null,null,10,1163122.75,1043683.4375,1219420.875,1045682.25,894633.9375,876694.9375,946830.1875,1486568.125,995548.5625,961265,0,0,null,159,"bp",null,1,1554,0.0840099519676332]
[117.07894650896,15.834812672932934,"C5H11NO2",16,"Betaine",8,"Trypanocyc_TBR","Amino Acid Metabolism",-0.2860551057068007,{"v":14.49197106182209,"d":"14.5"},null,1244872,"Betaine",0,"bp",{"$nulls":3},0.17,0.25,1476889.5,160,{"v":1.0228845439611745,"d":"1.02"},{"v":0.9264457668468052,"d":"0.926"},"H","pos",10,797213.5625,1142228.625,1476889.5,1299805.875,986016.375,1281191.25,1111243.25,872582.1875,1258755.125,1039878.625,278934.6875,262268.625,null,160,"bp",null,1,1555,0.005596404785810947]
[131.094625793013,16.10208757188585,"C6H13NO2",11,"6-Aminohexanoate",5.5,"TBR","Xenobiotics Biodegradation and Metabolism",-0.03209122296270602,{"v":18.043791871815962,"d":"18.0"},null,1244872,"6-Aminohexanoate",0,"bp",{"$nulls":3},0.19,0.24,1473004.75,161,{"v":0.7748116366374027,"d":"0.77"},{"v":0.2474495188889242,"d":"0.247"},"H","pos",10,1187637.875,1286934.375,1044568.375,1473004.75,853926.875,909145.5,1087977.25,829350.125,1366351.5,1104045.25,139218.40625,109365.2265625,null,161,"bp",null,1,1556,2.023002044525426]
[404.215880360492,5.802708307902017,"C17H30N6O4",1,"Lys-Val-His",0.1,0,"Peptide(tri-)",2.847375603691694,{"v":-624.1116971683731,"d":"-624.1"},null,12472,"Lys-Val-His",0,"bp","xC13",null,null,1.41,1.41,1455926.25,162,{"v":3.399375163895803,"d":"3.40"},{"v":0.607077792418964,"d":"0.607"},"Na","pos",8,428292.3125,0,1217299.25,664427.125,745048.625,718429.5625,1455926.25,0,558720.625,357079.71875,0,0,null,162,"bp",null,1,1557,0.2292575308960185]
[213.245763818187,9.000060017903632,{"$nulls":9},1244872,null,0,"bp",null,"C13","xC13",0.32,0.67,1447179.5,163,{"v":1.945609208053168,"d":"1.95"},{"v":0.27988321785577275,"d":"0.280"},null,null,10,320777.875,894212.9375,573005.75,674334.375,522032,665823.4375,916717.8125,1447179.5,629423.6875,366580.65625,0,0,null,163,"bp",null,1,1558,1.0815704407631133]
[507.369048116658,8.865370234736682,"C26H54NO6P",6,"[PC (18:1)] 1-(11Z-octadecenyl)-sn-glycero-3-phosphocholine",0.1,0,"Lipids: Glycerophospholipids",0.3510594924590517,{"v":15.401164289640477,"d":"15.4"},null,1244872,null,294.12328429847105,"potential bp",{"$nulls":3},{"v":0.1,"d":"0.10"},1.41,324502.0625,163,{"v":2.368614855980272,"d":"2.37"},{"v":0.3970851781853661,"d":"0.397"},"H","pos",9,0,255956.6875,154459.515625,83753.453125,136458.09375,92672.296875,281760.75,324502.0625,199597.859375,268727.9375,0,0,null,163,"potential bp",null,null,1559,0.9111464553927532]
[214.249111539223,8.982308324178051,{"$nulls":9},12448,null,1.0033477210360218,"bp|C13 isotope #1","xC13",null,null,{"v":0.4,"d":"0.40"},1.41,205863.515625,163,{"v":3.006859322201895,"d":"3.01"},{"v":0.2683880842204314,"d":"0.268"},null,null,8,0,106880.09375,103576.84375,107253.7421875,99885.7265625,75857.984375,115509.890625,205863.515625,70468.5,0,0,0,null,163,"bp|C13 isotope #1",null,null,1560,1.174428730280315]
[307.083942632696,14.5463350423177,"C10H17N3O6S",3,"Glutathione",10,"Trypanocyc_TBR","Amino Acid Metabolism",0.4319104154844238,{"v":-0.43576288625803533,"d":"-0.4"},-1.6847720134873763,1244872,"Glutathione",0,"bp",null,-2.1,"xC13",{"v":0.4,"d":"0.40"},0.79,1427428.25,164,{"v":1.4787628784720221,"d":"1.48"},{"v":0.459814857196544,"d":"0.460"},"H","pos",10,463533.125,478470.125,1427428.25,640880.5,1380074.5,1150162.375,497694,895305.4375,208388.828125,735741.5,0,0,null,164,"bp",null,1,1561,0.6423704212717095]
[308.08729891728,14.538058217366533,{"$nulls":9},24,"Glutathione",1.0033562845840152,"bp|C13 isotope #1","xC13",null,null,1.41,1.41,127407.203125,164,{"v":42.00204296875,"d":"42.00"},{"v":0.05525536429728629,"d":"0.055"},null,null,4,0,0,122993.6171875,0,127407.203125,105670.2734375,0,84004.0859375,0,0,0,0,null,164,"bp|C13 isotope #1",null,null,1562,0.4846758182896667]
[189.972129416931,42.526611328125,{"$nulls":11},0,"bp",{"$nulls":3},0.03,0.13,1346354.625,165,{"v":1.0185952411267978,"d":"1.02"},{"v":0.7000045756301145,"d":"0.700"},null,null,10,1332482.375,1247519.125,1252188.125,1045552.625,1265013.25,1276158.25,1281622.625,1346354.625,1285212.625,1257348.5,1420939.125,1368159.5,null,165,"bp",null,1,1563,0.10087104382970322]
[172.071181074314,42.61451416015617,{"$nulls":11},-17.900948342617,"fragment?",{"$nulls":3},0.01,0.19,521794.65625,165,{"v":1.1507766965915471,"d":"1.15"},{"v":0.4639811037233799,"d":"0.464"},null,null,10,368310.34375,483043.65625,431742.96875,521794.65625,480066.78125,519749.75,492875.15625,486843.1875,490262.65625,487714,617760.125,655707.375,null,165,"fragment?",null,null,1564,0.6241385565824358]
[432.234465513328,6.437736714680983,"C17H32N6O7",3,"Ala-Lys-Gln-Ser",3,0,"Peptide(tetra-)",2.812169882859033,{"v":-226.20159740472764,"d":"-226.2"},-0.9664444850326437,1244872,"Ala-Lys-Gln-Ser",0,"bp",{"$nulls":3},0.28,0.95,1389952.75,166,{"v":1.9176499649366154,"d":"1.92"},{"v":0.24682395850390643,"d":"0.247"},"H","pos",10,216797.359375,240276.671875,427537.53125,197638.28125,1389952.75,297111.6875,525813.125,350694.875,1247188.625,242145.703125,0,0,null,166,"bp",null,1,1565,2.8177118928088265]
[308.12213294306,15.926163431803383,"C12H24N2O3S2",1,"S-8-methylthiooctylhydroximoyl-L-cysteine",3,0,0,-2.2622696928955883,{"v":42.52442832564917,"d":"42.5"},null,1244872,"S-8-methylthiooctylhydroximoyl-L-cysteine",0,"bp",{"$nulls":3},0.18,0.9,1329526.125,167,{"v":1.3121691592956979,"d":"1.31"},{"v":0.3214727714940865,"d":"0.321"},"H","pos",10,346244.9375,485484.40625,517596.75,1075786,298657.375,1329526.125,616588.625,474780.96875,731587.4375,302516.125,0,0,null,167,"bp",null,1,1566,0.8533937943697564]
[80.5132933587144,41.32531873914916,{"$nulls":11},0,"bp",{"$nulls":3},0.02,0.05,1105595.125,168,{"v":0.9371729945003845,"d":"0.94"},{"v":0.3124892698341063,"d":"0.312"},null,null,10,1105595.125,1026428.9375,1045377.5,1028071.25,1033519.25,975506.375,1016659.0625,981416.3125,979397.875,1019065.6875,1168880,1313718,null,168,"bp",null,1,1567,1.1946628357087183]
[143.974873358458,9.8335208468967,{"$nulls":6},3.9129095878951494,null,null,1244872,null,0,"bp",{"$nulls":3},0.24,0.26,1296230.125,169,{"v":1.0089267434062474,"d":"1.01"},{"v":0.9706397402225895,"d":"0.971"},null,null,10,1214819.125,943421.75,897565.3125,1296230.125,1010237.25,879833.875,1273880.625,903626.3125,1281434.125,894438.0625,669686.25,615999.625,null,169,"bp",null,1,1568,0.0008806413727918477]
[145.973085785521,9.928901333279066,{"$nulls":9},1244872,null,1.998212427062981,"potential bp",{"$nulls":3},0.26,0.29,631907.875,169,{"v":0.9599062968389672,"d":"0.96"},{"v":0.8580455314599685,"d":"0.858"},null,null,10,514468.03125,451774.71875,419437.96875,631907.875,463216.1875,385593.59375,547541.1875,379961.3125,603556.125,447060.375,289759.375,348249.03125,null,169,"potential bp",null,null,1569,0.02344024500509879]
[102.948285676344,9.938837602403417,{"$nulls":9},1,null,-41.02658768211401,"2M+ACN+H","xACN",null,null,0.23,0.28,140536.46875,169,{"v":1.0374050976756508,"d":"1.04"},{"v":0.8995046608669207,"d":"0.900"},null,null,10,126493.3359375,84423.5625,111636.2265625,140536.46875,96256.6953125,95633.28125,127155.1328125,91651.1328125,131843.75,91865.3203125,69869.671875,100163.96875,null,169,"2M+ACN+H",null,null,1570,0.010269620782202685]
[172.071179159192,35.206486172146164,{"$nulls":11},0,"bp",{"$nulls":3},0.06,0.09,1120395.125,170,{"v":1.0490902169570757,"d":"1.05"},{"v":0.4735904253715657,"d":"0.474"},null,null,10,1010661.8125,1035382.3125,1051764.625,1093163.5,1090853.375,1031169.8125,1120395.125,1026089.75,984290.5625,1115127.25,1100721.125,1278694,null,170,"bp",null,1,1571,0.5307081289185174]
[148.945550001137,42.508735826280336,{"$nulls":11},0,"bp",{"$nulls":3},{"v":0.1,"d":"0.10"},0.1,1203262.625,171,{"v":1.0209299314058884,"d":"1.02"},{"v":0.8253350499864924,"d":"0.825"},null,null,10,1153153,1055418.5,1112055.5,1070482,1065556.625,1055988.625,1051534.125,1203262.625,1106085,1050912.625,1220285.375,1241660.875,null,171,"bp",null,1,1572,0.03279919462740538]
[195.147099920689,42.374597167968666,{"$nulls":11},46.20154991955198,"potential bp",{"$nulls":3},0.06,0.06,422740.5,171,{"v":1.0813333574249142,"d":"1.08"},{"v":0.2902393576880315,"d":"0.290"},null,null,10,367118.875,383489.125,390644.53125,407874.34375,414130.3125,420279.375,388916.96875,422740.5,380801.0625,370842.34375,424592.28125,454271.34375,null,171,"potential bp",null,null,1573,1.3197572504287116]
[172.07117285725,19.408639017740832,{"$nulls":9},1244872,null,0,"bp",{"$nulls":3},0.09,0.09,1234139.25,172,{"v":1.0205780440877623,"d":"1.02"},{"v":0.801463746794401,"d":"0.801"},null,null,10,1157254.75,1119686.625,1212051.875,1142695.5,1069778,1116117.375,1234139.25,1089657.125,1176446.125,1125463.25,390641.125,450880.9375,null,172,"bp",null,1,1574,0.04925394525933514]
[392.290378803524,19.264316609700497,{"$nulls":6},-5.815037365265594,null,null,1244872,null,220.219205946274,"potential bp",{"$nulls":3},0.07,0.07,435971.625,172,{"v":0.975934827497658,"d":"0.98"},{"v":0.7102666690013878,"d":"0.710"},null,null,10,423004.28125,411573.15625,408079.84375,435971.625,401291.90625,376367.53125,427714.34375,386778.84375,397658.3125,395830.71875,0,0,null,172,"potential bp",null,null,1575,0.111653087271955]
[228.133798604216,19.269930691189167,{"$nulls":9},1244872,null,56.062625746966006,"butylation",{"$nulls":3},0.09,0.23,435751.5,172,{"v":0.9076227097998322,"d":"0.91"},{"v":0.6759156515288569,"d":"0.676"},null,null,10,435751.5,312509.71875,412920.65625,348267.46875,390999.34375,361777.21875,362211.125,316927.75,348185.96875,400919.5625,95571.2734375,86100.53125,null,172,"butylation",null,null,1576,0.1385772073139158]
[294.935165593046,19.383041381835834,{"$nulls":9},1244872,null,122.86399273579602,"potential bp",{"$nulls":3},0.04,0.2,334963.40625,172,{"v":0.9939484554950248,"d":"0.99"},{"v":0.859163978757813,"d":"0.859"},null,null,10,270920.03125,265572.65625,249001.359375,242773.671875,257272.796875,276446.1875,273698.65625,259547.421875,252380.9375,334963.40625,9017.1494140625,10897.8818359375,null,172,"potential bp",null,null,1577,0.023029030051949347]
[194.080455069584,19.443983561197836,"C8H10N4O2",1,"Caffeine",2,"TBR","Biosynthesis of Secondary Metabolites",0.3867963572604332,{"v":55.075180484524275,"d":"55.1"},null,1244872,null,22.009282212334,"potential bp",{"$nulls":3},0.14,0.14,214239.40625,172,{"v":0.9734106046667093,"d":"0.97"},{"v":0.8287560551769716,"d":"0.829"},"H","pos",10,201731.59375,194679.96875,214239.40625,177943.265625,198718.3125,177887.84375,211996.84375,173874.375,163284.78125,177219.65625,0,0,null,172,"potential bp",null,null,1578,0.03695784948485127]
[731.548107737568,7.295361045554817,"C40H78NO8P",14,"[PC (14:0/18:1)] 1-tetradecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine",0.1,0,"Lipids: Glycerophospholipids",2.1840546652006645,{"v":-2.8050558864372217,"d":"-2.8"},null,1244872,"[PC (14:0/18:1)] 1-tetradecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine",0,"bp",null,19.4,"x-H2OxC13",{"v":0.1,"d":"0.10"},1.41,1209930.5,173,{"v":1.9884067059323447,"d":"1.99"},{"v":0.5017333479440179,"d":"0.502"},"H","pos",9,0,1134599.875,815562.5,739031.625,761015.5,712546.5,1209930.5,1046115.5,994199.25,1141435,0,0,null,173,"bp",null,1,1579,0.47849913503826974]
[364.088299536981,7.39621002197265,{"$nulls":9},1244872,"[PC (14:0/18:1)] 1-tetradecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine",-367.45980820058696,"fragment?",null,"C19","xC13",0.12,0.37,1123246,173,{"v":1.0573126215577635,"d":"1.06"},{"v":0.8642664451787354,"d":"0.864"},null,null,10,659182.0625,1123246,990250.875,838432.6875,926464.75,802437.625,1023846.75,860736.9375,907359.6875,950849,0,0,null,173,"fragment?",null,1,1580,0.02156506301002662]
[715.551953145455,7.30590998331705,"C40H78NO7P",11,"PC(14:0/P-18:1(11Z))",5,0,"Lipids: Glycerophospholipids",0.5075042246950051,{"v":-2.6566165902146652,"d":"-2.7"},null,1244872,"[PC (14:0/18:1)] 1-tetradecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine",-15.996154592113044,"oxidation/reduction",null,-4.1,"xC13",0.04,0.34,735370,173,{"v":1.5985256182978538,"d":"1.60"},{"v":0.2338580265039716,"d":"0.234"},"H","pos",10,314574.53125,514637.46875,565944.9375,426247.78125,444018.25,508754.53125,643407.375,682109.25,620280.75,735370,0,0,null,173,"oxidation/reduction",null,1,1581,2.966045290746611]
[733.562986881749,7.313811069064667,"C40H80NO8P",24,"[PC (16:0/16:0)] 1-hexadecanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine",0.1,0,"Lipids: Glycerophospholipids",1.1272142895823307,{"v":-2.545716989092853,"d":"-2.5"},null,1244872,"[PC (14:0/18:1)] 1-tetradecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine",2.014879144181009,"double bond","H2",null,null,0.09,1.41,680540.8125,173,{"v":2.9086531434648846,"d":"2.91"},{"v":0.2991432090611228,"d":"0.299"},"H","pos",9,0,323063.59375,654568.6875,457588.03125,680540.8125,497717.71875,439726.1875,499953.75,315221.34375,479700.0625,0,0,null,173,"double bond",null,null,1582,1.760299587467595]
[701.499985920853,7.3454684787326325,"C38H72NO8P",4,"PC(14:1(9Z)/16:1(9Z))",0.1,0,"Lipids: Glycerophospholipids",0.5929025060064543,{"v":-2.103766719778095,"d":"-2.1"},null,1244872,"[PC (14:0/18:1)] 1-tetradecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine",-30.048121816715025,"703.52-H2",null,6.6,"xC13",0.19,1.41,417283.53125,173,{"v":1.780385170065544,"d":"1.78"},{"v":0.5759197849923008,"d":"0.576"},"H","pos",9,0,414349.4375,386259.875,331519.53125,283860.1875,299367.5,417283.53125,320418.0625,268174.46875,389941.40625,0,0,null,173,"703.52-H2",null,1,1583,0.28872136485664324]
[705.531330143887,7.3322685524269335,"C38H76NO8P",22,"[PC (15:0/15:0)] 1,2-dipentadecanoyl-sn-glycero-3-phosphocholine",0.1,0,"Lipids: Glycerophospholipids",0.6805427246576479,{"v":-2.2875791628983424,"d":"-2.3"},null,1244872,"[PC (14:0/18:1)] 1-tetradecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine",-26.016777593681013,"703.52+H2","-C2H2",null,"x-H2O",0.13,1.41,297283.5625,173,{"v":2.5048504589157634,"d":"2.50"},{"v":0.3641063757869754,"d":"0.364"},"H","pos",9,0,217421.4375,265713.40625,168876.140625,261716.703125,210110.703125,247324.625,297283.5625,178135.265625,231950.6875,0,0,null,173,"703.52+H2",null,null,1584,1.075502521894222]
[703.51647180289,7.321519470214834,"C38H74NO8P",10,"[PC (14:0/16:1)] 1-tetradecanoyl-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphocholine",0.1,0,"Lipids: Glycerophospholipids",1.8077831011467442,{"v":-2.437752580065587,"d":"-2.4"},null,4872,"[PC (14:0/18:1)] 1-tetradecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine",-28.03163593467798,"705.53-H2","-C2H4",null,null,0.03,1.41,170574.484375,173,{"v":2.4888799643386865,"d":"2.49"},{"v":0.3760829498806449,"d":"0.376"},"H","pos",6,0,126134.5859375,0,129793.1171875,0,0,153993.25,159940.59375,93434.2265625,170574.484375,0,0,null,173,"705.53-H2",null,null,1585,1.1059230905522184]
[727.51594235171,7.297777726915133,"C40H74NO8P",11,"[PC (14:0/18:3)] 1-tetradecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine",0.1,0,"Lipids: Glycerophospholipids",1.0203934020342407,{"v":-2.7710116785147503,"d":"-2.8"},null,4872,"[PC (14:0/18:1)] 1-tetradecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine",-4.032165385857979,"fragment?",{"$nulls":3},0.04,1.41,168279.015625,173,{"v":1.7704183126417514,"d":"1.77"},{"v":0.5819388279812834,"d":"0.582"},"H","pos",6,0,165025.34375,0,104840.8984375,0,0,150545.078125,141618.8125,110400.015625,168279.015625,0,0,null,173,"fragment?",null,null,1586,0.2959064377603304]
[282.062766720182,21.438716837565,"C29H24O12",1,"Theaflavin",0.30000001192092896,0,0,-2.191988931695586,{"v":74.34547952812699,"d":"74.3"},null,1244872,"Theaflavin",0,"bp","xNa+",null,"xS34",0.09,0.09,1204715.25,174,{"v":1.0092435555796246,"d":"1.01"},{"v":0.9128993604402996,"d":"0.913"},"Double-charge","pos",10,1081878.875,1166282,1144064.75,1104395.625,1080188.375,1109421.625,1204715.25,1064226.625,1149419.625,1019467.0625,0,0,null,174,"bp",null,1,1587,0.008038623009392988]
[350.050265899016,21.486716512044165,{"$nulls":6},-3.582618307154476,null,null,1244872,"Theaflavin",67.98749917883396,"sodium-formate","xNa-form",null,null,{"v":0.1,"d":"0.10"},0.1,183027.5625,174,{"v":0.9901502165289713,"d":"0.99"},{"v":0.9146753475870821,"d":"0.915"},null,null,10,168510.234375,160783.171875,177056.359375,175739.609375,148579.625,165009.21875,174872.265625,151177.671875,183027.5625,164583.96875,0,0,null,174,"sodium-formate",null,null,1588,0.008468355007654964]
[298.036691016499,21.4554498291015,{"$nulls":9},1244872,"Theaflavin",15.973924296316966,"salt (Na<>K)","xNa+",null,null,0.14,0.18,175991.796875,174,{"v":1.0755111601945933,"d":"1.08"},{"v":0.6966624770814531,"d":"0.697"},null,null,10,125419.5078125,162320.140625,175991.796875,162454.5625,148729.921875,145800.671875,170115.796875,139351.40625,154757.453125,150356.703125,0,0,null,174,"salt (Na<>K)",null,null,1589,0.10226717345473453]
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[230.163216383389,11.171216532389316,"C11H22N2O3",2,"Leu-Val",7,0,"Peptide(di-)",0.7663410641596988,{"v":-6.407320201582794,"d":"-6.4"},null,1244872,"Leu-Val",0,"bp",null,1.2,"xC13",0.24,0.28,670785.75,237,{"v":1.1722538705687244,"d":"1.17"},{"v":0.6024235083580616,"d":"0.602"},"H","pos",10,287400.3125,431502.4375,670785.75,572765.5,457985.53125,462763.15625,350532.90625,492203.625,366334.6875,442929.03125,0,0,null,237,"bp",null,1,1730,0.18776079627182624]
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[923.698361807539,5.003508351643867,{"$nulls":9},1244872,null,0,"bp",null,"C57","xC13",0.19,0.55,665420.3125,239,{"v":1.9492461021291803,"d":"1.95"},{"v":0.19749432603462364,"d":"0.197"},null,null,10,183680.953125,416641.78125,483085.09375,473500.25,291645.625,430579.34375,665420.3125,504756.4375,224217.71875,212733.15625,0,0,null,239,"bp",null,1,1732,2.027465579055405]
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[197.090045971667,14.270653279622383,{"$nulls":9},1244872,"Bis-D-fructose 2',1:2,1'-dianhydride",-127.01580193246099,"fragment?",{"$nulls":3},0.31,0.31,324532.03125,240,{"v":0.7622600312772643,"d":"0.76"},{"v":0.38363610682976856,"d":"0.384"},null,null,10,320346.5625,247697.84375,242682.546875,262835.46875,212428.109375,270294.5625,264138.09375,168859.453125,250765.765625,324532.03125,0,0,null,240,"fragment?",null,null,1734,0.6351991345573345]
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[282.925313915712,38.836708577473836,{"$nulls":9},12448,null,0,"bp",{"$nulls":3},0.33,0.43,652115.625,243,{"v":0.889564157456428,"d":"0.89"},{"v":0.6998267412673357,"d":"0.700"},null,null,10,534851.5625,422164.78125,652115.625,386532.03125,616457,341890,525264.5625,326062.875,472392.84375,250238.078125,224482.09375,257818.109375,null,243,"bp",null,1,1738,0.10662681660036605]
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[387.280769168189,4.79281107584635,{"$nulls":9},12448,"2-Ethylhexyl phthalate",109.128640892041,"potential bp",{"$nulls":3},0.31,1.41,527655.5,246,{"v":0.9451951541623239,"d":"0.95"},{"v":0.8610335152148494,"d":"0.861"},null,null,9,187937.09375,271186.3125,527655.5,148753.546875,227361.921875,125443.546875,169344.28125,264616.9375,85976.890625,0,0,0,null,246,"potential bp",null,null,1742,0.019776452832407053]
[660.520698585859,6.206945037841783,{"$nulls":9},1244872,null,0,"bp",{"$nulls":3},0.09,0.39,630928.125,247,{"v":0.7156693677063476,"d":"0.72"},{"v":0.07869173260482218,"d":"0.079"},null,null,10,630928.125,611247.875,453013.90625,556903,214818.015625,261895.46875,415240.59375,473746.71875,229726.5,402750.34375,0,0,null,247,"bp",null,1,1743,16.369175612521317]
[255.07784751065,17.287716471354166,{"$nulls":9},1244872,null,0,"bp",null,"C8","xC13",{"v":0.2,"d":"0.20"},0.66,624429.6875,248,{"v":1.9593414587650422,"d":"1.96"},{"v":0.24776405526012393,"d":"0.248"},null,null,10,125466.3203125,345865.6875,624429.6875,539922.9375,536967.75,604455,397509.84375,525990.5,291473.21875,289549.71875,0,0,null,248,"bp",null,1,1744,1.5707304604672385]
[256.081181773591,17.27185171621817,{"$nulls":9},1244872,null,1.0033342629410242,"bp|C13 isotope #1","xC13",null,null,0.11,1.41,55618.65625,248,{"v":2.682158746561083,"d":"2.68"},{"v":0.3320360119237722,"d":"0.332"},null,null,9,0,30060.05078125,43326.21484375,47739.21484375,39005.015625,55618.65625,37072.6484375,43553.1796875,24528.904296875,23796.6328125,0,0,null,248,"bp|C13 isotope #1",null,null,1745,1.3519919571718682]
[501.064985274781,17.345666910807164,{"$nulls":9},124,null,245.987137764131,"potential bp",{"$nulls":3},1.41,1.41,39622.42578125,248,{"v":16.8773984375,"d":"16.88"},{"v":0.9423828690894459,"d":"0.942"},null,null,5,0,0,39622.42578125,29734.7109375,35839.08984375,30389.5546875,0,33754.796875,0,0,0,0,null,248,"potential bp",null,null,1746,0.2788522358049483]
[347.062252023378,17.268861219618,"C10H14N5O7P",7,"dGMP",6,"Trypanocyc_TBR","Nucleotide Metabolism",-2.414479229106688,{"v":19.452011797077123,"d":"19.5"},null,12448,null,91.98440451272799,"potential bp",{"$nulls":3},0.16,0.46,31869.54296875,248,{"v":17.4029208984375,"d":"17.40"},{"v":0.9004916506069518,"d":"0.900"},"H","pos",6,0,0,13205.1240234375,20290.236328125,16166.439453125,31869.54296875,15446.349609375,19359.4921875,0,0,0,0,null,248,"potential bp",null,null,1747,0.659169185664764]
[1141.75666729231,5.284076639811183,{"$nulls":9},1244872,null,0,"bp",null,"C63","xC13",0.15,0.43,617408.9375,249,{"v":1.4305263528831358,"d":"1.43"},{"v":0.29745719022995915,"d":"0.297"},null,null,10,168537.90625,278410.34375,332923.65625,204529.921875,572359.1875,386617.21875,286594.8125,352776.4375,617408.9375,327917.71875,0,0,null,249,"bp",null,1,1748,1.1252948252631338]
[1142.75986446502,5.276913350423167,{"$nulls":9},1244872,null,1.0031971727098608,"hydrogen","xC13",null,null,0.18,0.36,428599.53125,249,{"v":1.5369168588926356,"d":"1.54"},{"v":0.21437818570469247,"d":"0.214"},null,null,10,161035.390625,167205.140625,200882.265625,154453.15625,428599.53125,298004.375,220942.5,283535.90625,417128.15625,248004.96875,0,0,null,249,"hydrogen",null,null,1749,3.9256554681408558]
[1143.76849034824,5.32213338216145,{"$nulls":9},1244872,null,2.011823055929881,"double bond",{"$nulls":3},0.13,0.5,318711.5,249,{"v":1.2800555607018846,"d":"1.28"},{"v":0.3392967572375636,"d":"0.339"},null,null,10,84850.03125,121860.8203125,121778.015625,90191.5546875,299742.21875,201693.078125,119805.015625,144796.359375,318711.5,152064.796875,0,0,null,249,"double bond",null,null,1750,0.8401951024199366]
[143.974880662923,9.1928958468967,{"$nulls":6},3.963644090367473,{"$nulls":4},0,"bp",{"$nulls":3},0.04,0.13,590642.8125,250,{"v":0.9333176071014845,"d":"0.93"},{"v":0.4375217055916204,"d":"0.438"},null,null,10,590523.0625,526771.5,562641.3125,573157.375,590642.8125,546773.6875,537496.9375,505293.75,573655.5,478574.90625,554348.625,615999.625,null,250,"bp",null,1,1751,0.5440593345101923]
[145.973084841741,9.222652774386933,{"$nulls":11},1.998204178818014,"potential bp",{"$nulls":3},{"v":0,"d":"0.00"},0.16,283495.46875,250,{"v":1.0086858808322243,"d":"1.01"},{"v":0.95244456090427,"d":"0.952"},null,null,10,265750.21875,210478.828125,270928.3125,237965.984375,251708.015625,283495.46875,240099.921875,240265.59375,279419.8125,237129.890625,241557.875,285675.5,null,250,"potential bp",null,null,1752,0.0028004306013175483]
[343.220801024432,7.275087356567367,{"$nulls":9},0,null,0,"bp",{"$nulls":3},1.41,1.41,607286.125,251,{"v":0.8186326421300707,"d":"0.82"},{"v":0.8623021712774712,"d":"0.862"},null,null,4,289884.84375,451945,0,0,0,0,0,607286.125,115640.2265625,0,0,0,null,251,"bp",null,1,1753,0.022910463445119666]
[727.55180843865,43.231791178385336,"C41H78NO7P",12,"PE(18:1(11Z)/P-18:1(11Z))",3,0,"Lipids: Glycerophospholipids",0.31398275581129587,{"v":86.12132452425467,"d":"86.1"},null,1244872,"PE(18:1(11Z)/P-18:1(11Z))",0,"bp",null,6.1,"xC13xFA",{"v":0,"d":"0.00"},0.18,603979.375,252,{"v":1.2811059063148567,"d":"1.28"},{"v":0.2678016720828536,"d":"0.268"},"H","pos",10,390488.28125,502871.75,554882.5,524471.3125,603979.375,563666.3125,573185.5625,571303.25,524035.625,515036.78125,251097.078125,107943.3515625,null,252,"bp",null,1,1754,2.495952417558217]
[833.593516523016,43.23696655273433,"C48H84NO8P",27,"[PC (18:1/22:5)] 1-(11Z-octadecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phosphocholine",1,0,"Lipids: Glycerophospholipids",0.06780645319383649,{"v":82.65373221580528,"d":"82.7"},null,1244872,"PE(18:1(11Z)/P-18:1(11Z))",106.04170808436595,"835.61-H2","C7H6O",null,null,0.05,0.58,315494.40625,252,{"v":1.627210235344158,"d":"1.63"},{"v":0.364326140438119,"d":"0.364"},"H","pos",10,110556.9921875,263901.59375,279011.46875,279870.9375,266451.75,255733.515625,293828.4375,315494.40625,286600.1875,176902.125,0,0,null,252,"835.61-H2",null,null,1755,1.1499596236394585]
[728.55512551287,43.27656028053967,{"$nulls":9},1244872,"PE(18:1(11Z)/P-18:1(11Z))",1.0033170742199218,"bp|C13 isotope #1","xC13",null,null,0.14,0.14,309236.09375,252,{"v":1.425747806525915,"d":"1.43"},{"v":0.1733062293622023,"d":"0.173"},null,null,10,186115.578125,207954.640625,264157.9375,249403.109375,263817.59375,271846.65625,309236.09375,252608.65625,224912.265625,247971.15625,113945.9296875,0,null,252,"bp|C13 isotope #1",null,null,1756,3.8207469280054296]
[835.609192125231,43.215566813151,"C48H86NO8P",25,"[PC (18:0/22:5)] 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-phosphocholine",1,0,"Lipids: Glycerophospholipids",0.09828187603247643,{"v":82.64514258848581,"d":"82.6"},null,1244872,"PE(18:1(11Z)/P-18:1(11Z))",108.05738368658092,"837.62-H2","C7H8O",null,null,0.08,0.58,260119.34375,252,{"v":1.871728978259688,"d":"1.87"},{"v":0.2636295019010866,"d":"0.264"},"H","pos",10,75919.8046875,181777.234375,213746.34375,212363.578125,207712.921875,260119.34375,226932.75,255406.265625,233482.84375,156266.390625,0,0,null,252,"837.62-H2",null,null,1757,2.099773823477736]
[729.567930823289,43.28950010357467,"C41H80NO7P",14,"[PE (18:1/18:1)] 1-(1Z-octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine",1,0,"Lipids: Glycerophospholipids",0.9468946124904036,{"v":86.13982608797892,"d":"86.1"},null,1244872,"PE(18:1(11Z)/P-18:1(11Z))",2.0161223846389476,"double bond","H2",null,null,0.03,0.16,259518.984375,252,{"v":1.2797666959425782,"d":"1.28"},{"v":0.22604224492486102,"d":"0.226"},"H","pos",10,160888.875,200774.359375,248352.96875,214474.515625,228721.25,259518.984375,227008.21875,235836.34375,250897.5,202022.90625,74192.296875,0,null,252,"double bond",null,null,1758,3.0673948034736567]
[785.593855718639,43.246517333984336,"C44H84NO8P",54,"[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",1,0,"Lipids: Glycerophospholipids",0.5037193651915214,{"v":82.65756305397038,"d":"82.7"},0.5037193651915214,1244872,"PE(18:1(11Z)/P-18:1(11Z))",58.04204727998899,"acetone condensation","C3H6O",null,null,0.08,0.85,228188.8125,252,{"v":1.65842923300938,"d":"1.66"},{"v":0.46709078106883173,"d":"0.467"},"H","pos",10,45545.93359375,181953.84375,228188.8125,227762.625,228141.71875,223317.546875,177359.3125,199932.96875,148545.4375,137832.796875,0,0,null,252,"acetone condensation",null,null,1759,0.5868640617167783]
[769.59860154523,43.23616626880783,"C44H84NO7P",13,"PC(18:1(11Z)/P-18:1(11Z))",0.1,0,"Lipids: Glycerophospholipids",0.0799705650380672,{"v":82.65341114341403,"d":"82.7"},null,1244872,"PE(18:1(11Z)/P-18:1(11Z))",42.046793106580026,"propylation","C3H6",null,null,0.18,1.41,199691.609375,252,{"v":2.276890627986457,"d":"2.28"},{"v":0.41265906652038914,"d":"0.413"},"H","pos",9,0,155895.828125,163399.265625,134769.0625,142395.296875,148018,155266.140625,199691.609375,185432.203125,146653.640625,0,0,null,252,"propylation",null,null,1760,0.7539949468972662]
[879.583608647704,43.29168183297816,"C45H86NO13P",1,"[PI (18:0/18:0)] 1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)(ammonium salt)",1,0,"Lipids: Glycerophospholipids",-0.08112053193628957,{"v":87.29548087039142,"d":"87.3"},null,1244872,"PE(18:1(11Z)/P-18:1(11Z))",152.03180020905393,"potential bp","C5H4N4O2",null,null,0.28,0.46,198923.9375,252,{"v":1.614046769383422,"d":"1.61"},{"v":0.3127533968034492,"d":"0.313"},"H","pos",10,69165.78125,136303.171875,160184.28125,167888.71875,183185.546875,162705.859375,132712.5625,198923.9375,128738.25,131521.53125,78363.4609375,0,null,252,"potential bp",null,null,1761,0.8951511531986793]
[837.624671020271,43.260782877604164,"C48H88NO8P",21,"[PC (18:0/22:4)] 1-octadecanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phosphocholine",1,0,"Lipids: Glycerophospholipids",-0.10622862804469906,{"v":82.66328184300451,"d":"82.7"},null,1244872,"PE(18:1(11Z)/P-18:1(11Z))",110.07286258162094,"835.61+H2","C7H10O",null,null,0.11,0.54,196210.96875,252,{"v":1.3952709534478247,"d":"1.40"},{"v":0.48497132596351944,"d":"0.485"},"H","pos",10,80524.4375,181102.03125,161187.09375,170437.0625,156610.75,167178.171875,168828.84375,196210.96875,181780.734375,158969.546875,0,0,null,252,"835.61+H2",null,null,1762,0.4921167286624532]
[773.557489167921,43.319802763967665,{"$nulls":9},1244872,"PE(18:1(11Z)/P-18:1(11Z))",46.00568072927092,"formic acid","xFA",null,null,0.05,0.12,193775.59375,252,{"v":1.380812789187599,"d":"1.38"},{"v":0.08251729433823374,"d":"0.083"},null,null,10,119266.15625,140435.640625,181754.859375,169402.796875,160131.5,172530.5625,185102.84375,173496.71875,163199.3125,193775.59375,70478.78125,0,null,252,"formic acid",null,null,1763,8.390478996331085]
[829.561682252241,43.193814652054336,"C48H80NO8P",23,"[PC (18:2/22:6)] 1-(9Z,12Z-octadecadienoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine",0.1,0,"Lipids: Glycerophospholipids",-0.5759035091042992,{"v":82.636402780315,"d":"82.6"},null,1244872,"PE(18:1(11Z)/P-18:1(11Z))",102.00987381359096,"potential bp",{"$nulls":3},0.19,1.41,187641.15625,252,{"v":2.7459617845482454,"d":"2.75"},{"v":0.3079094105536658,"d":"0.308"},"H","pos",9,0,92273.703125,148821.9375,187641.15625,114635.0703125,117661.359375,109505.859375,143874.203125,112685.3046875,52857.80078125,0,0,null,252,"potential bp",null,null,1764,1.3385044379061717]
[931.61535748994,43.36071695963533,{"$nulls":9},1244872,"PE(18:1(11Z)/P-18:1(11Z))",204.06354905129,"potential bp",{"$nulls":3},0.11,0.47,169390.796875,252,{"v":1.2619883681790243,"d":"1.26"},{"v":0.5723944209149077,"d":"0.572"},null,null,10,83069.6875,165878.328125,157155.1875,165019.21875,125044.59375,120050.5546875,144778.703125,169390.796875,164601.109375,148124.078125,0,0,null,252,"potential bp",null,null,1765,0.28499444830794995]
[89.9693276569828,22.60869445800767,{"$nulls":9},2448,null,0,"bp",{"$nulls":3},0.05,0.32,601827.8125,253,{"v":1.0108485785670847,"d":"1.01"},{"v":0.8208784192437952,"d":"0.821"},null,null,10,585495.75,564303.5,480592.65625,533952.8125,553811,506989.5625,601827.8125,560445.125,573946.625,363466.78125,482012.6875,494049.6875,null,253,"bp",null,1,1766,0.03598957349682593]
[744.550164268249,5.771974995930984,{"$nulls":9},1244872,null,0,"bp",{"$nulls":3},0.13,0.2,600538.0625,254,{"v":1.2962122672713232,"d":"1.30"},{"v":0.2505856993482087,"d":"0.251"},null,null,10,365402.21875,485714.625,394116.5625,456154.9375,423467.59375,436347.21875,502690.03125,600538.0625,362312.03125,390537.1875,0,0,null,254,"bp",null,1,1767,1.3214532195000506]
[205.077379520111,10.659379984537749,{"$nulls":9},1244872,null,0,"bp",{"$nulls":3},0.52,0.65,595897.6875,255,{"v":1.7301194188601443,"d":"1.73"},{"v":0.4551797516447998,"d":"0.455"},null,null,10,237937.8125,265761.9375,254730.4375,169233.828125,273486.125,183218.53125,275563.03125,595897.6875,238153.234375,88907.953125,0,0,null,255,"bp",null,1,1768,0.6540774082402433]
[89.9693287633216,35.36826409233934,{"$nulls":11},0,"bp",{"$nulls":3},0.05,0.07,533635.5,256,{"v":1.0632381898827763,"d":"1.06"},{"v":0.4178868392480042,"d":"0.418"},null,null,10,443706.28125,489483.28125,461321.71875,494216.96875,472011.5,493078.21875,513256.4375,478946.34375,492198,533635.5,518913.3125,574459.5,null,256,"bp",null,1,1769,0.5320595658611642]
[172.071183039532,17.91234724256717,{"$nulls":11},0,"bp",{"$nulls":3},0.03,0.26,565124.25,257,{"v":0.810266563033874,"d":"0.81"},{"v":0.48812892092974763,"d":"0.488"},null,null,10,565124.25,390011,430983.0625,377754.8125,389974.96875,356367.625,395147.78125,378766.375,385035.3125,404130.4375,458090.21875,493472.0625,null,257,"bp",null,1,1770,0.5308422069397983]
[124.978947126453,17.94320831298817,{"$nulls":11},-47.09223591307901,"fragment?",{"$nulls":3},0.09,1.02,111392.2734375,257,{"v":0.3084977043542601,"d":"0.31"},{"v":0.5120467300658478,"d":"0.512"},null,null,10,111392.2734375,18257.470703125,16970.193359375,19061.287109375,17807.599609375,19471.109375,21318.537109375,18678.111328125,16524.123046875,14656.9462890625,21340.1640625,27525.392578125,null,257,"fragment?",null,null,1771,0.4629431479091871]
[146.250355213443,16.574802144368483,{"$nulls":9},2472,null,0,"bp","xMSnoise",null,null,1.41,1.41,542800.125,258,{"v":0.8391628215112482,"d":"0.84"},{"v":0.8794730852458281,"d":"0.879"},null,null,8,181390.078125,166633.078125,0,206320.078125,233943.90625,155903.40625,0,292048.09375,431175.1875,542800.125,0,0,null,258,"bp",null,1,1772,0.01832073921684409]
[261.230563017218,9.35237584997105,{"$nulls":9},1244872,null,0,"bp",{"$nulls":3},0.31,1.41,539027.1875,259,{"v":2.220767393833811,"d":"2.22"},{"v":0.4217560393380627,"d":"0.422"},null,null,9,0,399154.5625,233590.6875,401726.15625,391916.65625,481616.03125,539027.1875,347402.25,484368.65625,404557.375,0,0,null,259,"bp",null,1,1773,0.6055687007013228]
[273.266966034281,9.312056579589834,"C16H35NO2",1,"Hexadecasphinganine",5,0,"Lipids: Sphingolipids",0.6807789845531251,{"v":8.186914544794652,"d":"8.2"},null,1244872,null,12.03640301706298,"potential bp",{"$nulls":3},0.01,0.65,232631.8125,259,{"v":1.1253891668953921,"d":"1.13"},{"v":0.8296078348171708,"d":"0.830"},"H","pos",10,86647.4765625,232631.8125,110637.2265625,174287.40625,154596.25,168115.375,178512.46875,180800.984375,223225.015625,125048.5859375,0,0,null,259,"potential bp",null,null,1774,0.037593460192317504]
[305.256685053553,9.378985341389967,{"$nulls":9},244872,null,44.02612203633498,"potential bp","C2H4O",null,null,0.31,1.41,186221.328125,259,{"v":1.8781086205187598,"d":"1.88"},{"v":0.5365190738015848,"d":"0.537"},null,null,8,0,162998.09375,0,111997.2578125,91354.515625,99068.125,186221.328125,119906.796875,120664.828125,113268.9453125,0,0,null,259,"potential bp",null,null,1775,0.3307855186756187]
[732.605942950631,8.08221421014695,{"$nulls":9},4872,null,0,"bp","xC13",null,null,{"v":0,"d":"0.00"},1.41,533618.875,260,{"v":1.820463973467955,"d":"1.82"},{"v":0.5625804699985306,"d":"0.563"},null,null,7,0,533618.875,0,322866.9375,0,370757.21875,484549.5,486884.4375,380715.65625,448471,0,0,null,260,"bp",null,1,1776,0.3365741216814147]
[714.566658967729,8.169020306622533,{"$nulls":9},1244872,null,-18.039283982901907,"fragment?",{"$nulls":3},0.08,1.41,155220.28125,260,{"v":2.0829616140598137,"d":"2.08"},{"v":0.4728936945447378,"d":"0.473"},null,null,9,0,140752.21875,132981.96875,104387.46875,92229.6640625,105403.21875,137961.1875,155220.28125,121090.03125,136240.71875,0,0,null,260,"fragment?",null,null,1777,0.5777165199903055]
[383.082235178415,14.040240071614583,{"$nulls":9},1244872,null,0,"bp",{"$nulls":3},0.19,0.62,528194.625,261,{"v":2.209889012347725,"d":"2.21"},{"v":0.1476946578986585,"d":"0.148"},null,null,10,184825.25,201746.46875,488720.5625,528194.625,198280.265625,508310.25,369405.84375,484874.75,183901.046875,169710.75,0,0,null,261,"bp",null,1,1778,8.030884500445774]
[436.186225863382,4.883101795337817,"C24H30O6",4,"Magnoshinin",0.1,0,0,0.10589795498296507,{"v":-12.633326736116212,"d":"-12.6"},null,1244872,"Magnoshinin",0,"bp","xNa+",null,null,0.88,1.41,527586.6875,262,{"v":1.6562690069384172,"d":"1.66"},{"v":0.6929901920075089,"d":"0.693"},"Na","pos",9,384111.375,0,492548.65625,314457.40625,441087.15625,359401.8125,516639.90625,119551.859375,527586.6875,357419.75,0,0,null,262,"bp",null,1,1779,0.10409610518662096]
[749.400047361072,4.887005004882799,{"$nulls":9},1244872,"Magnoshinin",313.21382149769,"potential bp",{"$nulls":3},0.84,0.84,459557.9375,262,{"v":0.888162353201903,"d":"0.89"},{"v":0.8995354667104276,"d":"0.900"},null,null,10,435112.34375,117007.1953125,257670.5,292926.6875,303410.125,228658.359375,391366,99005.7890625,311595.15625,459557.9375,0,0,null,262,"potential bp",null,null,1780,0.010212886456786136]
[452.160346617185,4.8857185081199335,"C17H24N8O5S",1,"Cys-Gly-His-His",0.1,0,"Peptide(tetra-)",2.889729208952764,{"v":-329.8241899343681,"d":"-329.8"},null,12472,"Magnoshinin",15.974120753802993,"salt (Na<>K)","xK+",null,null,1.41,1.41,235299.65625,262,{"v":0.6919788397258058,"d":"0.69"},{"v":0.7333938414320939,"d":"0.733"},"H","pos",9,121926.5390625,134188.703125,194382.3125,154633.859375,220222.546875,182304.796875,177226.328125,0,235299.65625,148473.921875,0,0,null,262,"salt (Na<>K)",null,null,1781,0.09859874906355279]
[335.319019311002,4.856659274631067,{"$nulls":9},1244872,null,0,"bp",{"$nulls":3},0.52,1.41,525484,263,{"v":0.7871762191648098,"d":"0.79"},{"v":0.8678051712218218,"d":"0.868"},null,null,9,0,425489.15625,98572.5859375,259577.125,166625.984375,147285.984375,106242.9609375,228691.984375,396461.28125,525484,0,0,null,263,"bp",null,1,1782,0.02091482157272845]
[353.329471577026,4.8385139465332,"C22H43NO2",1,"[FA (20:0)] N-(11Z-eicosaenoyl)-ethanolamine",0.1,0,"Lipids: Fatty Acyls",0.2591831622157949,{"v":-19.423495647812505,"d":"-19.4"},null,172,null,18.010452266024004,"plus h2o","H2O",{"$nulls":3},1.41,179716.53125,263,{"v":0,"d":"0.00"},{"v":0.5011406774238769,"d":"0.501"},"H","pos",6,0,164932.296875,132994.40625,145475.5625,0,104195.53125,0,0,152812.9375,179716.53125,0,0,null,263,"plus h2o",null,null,1783,0.32233372823180073]
[691.571870954032,8.116070330584483,{"$nulls":9},1244872,null,0,"bp","xC13",null,null,0.05,1.41,515317.625,264,{"v":2.6196796830121136,"d":"2.62"},{"v":0.35033056825604003,"d":"0.350"},null,null,9,0,226412.4375,515317.625,430149.8125,450342.65625,364620.53125,306938.46875,286189.59375,233888.40625,194402.40625,0,0,null,264,"bp",null,1,1784,1.3007570610926928]
[317.293093722451,8.9620854695638,"C18H39NO3",1,"[SP hydrox] 4-hydroxysphinganine",0.1,"TBR","Lipids: Sphingolipids",0.32689802255458333,{"v":5.3976838516402905,"d":"5.4"},null,244872,"[SP hydrox] 4-hydroxysphinganine",0,"bp",{"$nulls":3},0.52,1.41,515232.9375,265,{"v":1.9703409191323664,"d":"1.97"},{"v":0.5216231396193278,"d":"0.522"},"H","pos",8,0,343745.375,0,172379.640625,102929.8828125,515232.9375,463885.5,213410.078125,270390.53125,273167.875,0,0,null,265,"bp",null,1,1785,0.30750819195327506]
[602.527618883894,4.6633250935872335,"C39H70O4",1,"[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",7,0,"Lipids: Glycerolipids",0.34667948790434544,{"v":-7.219631907621983,"d":"-7.2"},null,1244872,"[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",0,"bp",{"$nulls":3},0.57,0.57,514547,266,{"v":1.0490959561941546,"d":"1.05"},{"v":0.9406608533155969,"d":"0.941"},"H","pos",10,209293.375,488958.1875,263929.5,285570.84375,187352.9375,253124.40625,217985.890625,514547,229946.421875,279292.34375,0,0,null,266,"bp",null,1,1786,0.0035363598339920622]
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[652.543879004731,4.641843312581367,{"$nulls":9},1244872,"[GL methyl(15:0/8:0)] 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol",50.016260120837046,"potential bp","xMSnoise",null,null,0.35,0.39,231928.5625,266,{"v":1.3094623200589912,"d":"1.31"},{"v":0.5473679224730787,"d":"0.547"},null,null,10,102254.7734375,181315.265625,129597.5,139617.5625,107048.9296875,115665.859375,139395.71875,231928.5625,128486.7578125,160535.546875,0,0,null,266,"potential bp",null,null,1788,0.25993603378811636]
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[913.57630472716,4.62765162150065,{"$nulls":9},1244872,"[PI (18:0/18:0)] 1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)",51.01895014255308,"potential bp","xC13",null,null,0.01,0.28,248002.46875,269,{"v":1.2348876230924108,"d":"1.23"},{"v":0.35947361705290753,"d":"0.359"},null,null,10,114658.328125,155000.609375,133923.953125,165174.703125,147861.078125,150146.34375,168253.8125,164744.671875,166435.375,248002.46875,0,0,null,269,"potential bp",null,null,1799,1.2232786378973857]
[863.560782086397,4.5847466023763,{"$nulls":9},1244872,"[PI (18:0/18:0)] 1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)",1.0034275017900427,"bp|C13 isotope #1","xC13",null,null,0.16,0.46,223550.4375,269,{"v":1.5478360104424123,"d":"1.55"},{"v":0.3124134016256329,"d":"0.312"},null,null,10,65700.3125,129516.1953125,115204.515625,143733.28125,144232.1875,131347.875,167779.140625,134384,137402.5,223550.4375,0,0,null,269,"bp|C13 isotope #1",null,null,1800,1.1023745747272702]
[880.587521417748,4.579966634114584,{"$nulls":9},1244872,"[PI (18:0/18:0)] 1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)",18.03016683314104,"2M+NH3|C13 isotope #1","xC13",null,null,{"v":0,"d":"0.00"},0.27,202195.34375,269,{"v":1.2660189629644882,"d":"1.27"},{"v":0.24333465733968399,"d":"0.243"},null,null,10,115196.7109375,142802.078125,142878.34375,137222.3125,164012.421875,176337.59375,163596.703125,163034.65625,136463.265625,202195.34375,0,0,null,269,"2M+NH3|C13 isotope #1",null,null,1801,3.0893241800066518]
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[267.256411979068,5.084328358968083,{"$nulls":9},1244872,null,0,"bp",{"$nulls":3},0.39,0.46,498621.0625,272,{"v":0.6663391687309344,"d":"0.67"},{"v":0.4887806966493312,"d":"0.489"},null,null,10,498621.0625,252830.875,217041.59375,221570.609375,268266.1875,169872.296875,319804.46875,180917.390625,261280.578125,218446.90625,0,0,null,272,"bp",null,1,1804,0.3943767257740944]
[269.272083607941,5.062921651204417,{"$nulls":9},1244872,null,2.015671628873008,"double bond","H2",null,null,0.08,0.33,298510.65625,272,{"v":0.9738666239186059,"d":"0.97"},{"v":0.900900462475758,"d":"0.901"},null,null,10,298510.65625,214573.046875,190841.40625,222130.546875,245983.75,152194.8125,264560.34375,235114.75,214043.5,165859.203125,0,0,null,272,"double bond",null,null,1805,0.011361094631703794]
[145.973079751881,10.3913971794976,{"$nulls":11},0,"bp",{"$nulls":3},0.01,0.31,497838.65625,273,{"v":0.7301058167477816,"d":"0.73"},{"v":0.4346875243720515,"d":"0.435"},null,null,10,497838.65625,318531.40625,294069.25,309939.75,324071.375,315454.78125,301148.5,294888.03125,289788.125,289293.78125,303255.90625,348249.03125,null,273,"bp",null,1,1806,0.7540608517293698]
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[241.918311800261,19.999944390190834,{"$nulls":9},1244872,null,0,"bp",{"$nulls":3},0.05,0.07,496398.40625,275,{"v":1.0020358984188278,"d":"1.00"},{"v":0.9652921131848355,"d":"0.965"},null,null,10,457233.4375,476982.5,496398.40625,466116.71875,488259.84375,442465.46875,484195.21875,451922.6875,435660.5625,429918.65625,255640.5,251667.9375,null,275,"bp",null,1,1809,0.001263492714721742]
[215.915546605694,19.965902709960837,{"$nulls":9},1244872,null,-26.00276519456699,"fragment?","-CN",null,"xCl37",0.01,0.16,236491.609375,275,{"v":1.0256079193637004,"d":"1.03"},{"v":0.8540869131929606,"d":"0.854"},null,null,10,189716.875,236491.609375,215363.0625,220725.40625,219831.1875,206728.640625,217520.796875,219602,229915.421875,231089.03125,87673.1171875,79598.234375,null,275,"fragment?",null,null,1810,0.02716947063888228]
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[774.621353605003,7.37710373489945,{"$nulls":9},12448,null,0,"bp","xO18",null,null,0.16,1.41,479953,282,{"v":0.5241068949117749,"d":"0.52"},{"v":0.055788476633559375,"d":"0.056"},null,null,9,403760.71875,479953,361054.375,178153.265625,347362.5,271774.1875,258223.9375,204936.515625,0,194368.4375,0,0,null,282,"bp",null,1,1824,10.229547369077695]
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[306.950741582789,38.03955037434883,{"$nulls":9},1244872,null,1.0010777004310398,"bp|C13 isotope #1","xACN",null,null,0.02,0.14,93409.2421875,326,{"v":1.1091098438597449,"d":"1.11"},{"v":0.2935458575049927,"d":"0.294"},null,null,10,76674.09375,68471.3515625,69025.7578125,76918.0078125,74600.921875,81774.3515625,79603.9765625,81378.265625,93409.2421875,76644.8671875,0,0,null,326,"bp|C13 isotope #1",null,null,1919,1.7804427368723525]
[149.486824169796,38.030000406900996,{"$nulls":9},1244872,null,-156.462839712562,"fragment?","xMSnoise",null,null,0.04,0.22,93297.75,326,{"v":1.1894119069033573,"d":"1.19"},{"v":0.4351332719781832,"d":"0.435"},null,null,10,57127.55859375,78512.5703125,87567.953125,88564.3671875,66281.0546875,76083.46875,78167.15625,83164.828125,72616.9296875,93297.75,0,0,null,326,"fragment?",null,null,1920,0.6843019531962945]
[530.830801860622,38.0156502278645,{"$nulls":9},1244872,null,224.88113797826406,"potential bp",{"$nulls":3},0.26,0.26,77051.0703125,326,{"v":0.8901076434130214,"d":"0.89"},{"v":0.6184361887277293,"d":"0.618"},null,null,10,67716.5546875,77051.0703125,68661.171875,72925.484375,68805.4609375,68414.9765625,76074.1640625,52784.60546875,67134.9375,53789.875,0,0,null,326,"potential bp",null,null,1921,0.20101423293037782]
[309.882026269204,37.98220011393217,{"$nulls":9},1244872,null,3.932362386846023,"potential bp","xCl37",null,null,0.01,0.55,75947.4296875,326,{"v":1.2761619378180613,"d":"1.28"},{"v":0.6073695715169475,"d":"0.607"},null,null,10,32519.734375,74020.1953125,63392.25390625,75947.4296875,56372.77734375,66699.1484375,67563.28125,68398.921875,53667.1796875,59493.26171875,0,0,null,326,"potential bp",null,null,1922,0.25121210974731983]
[828.550068215442,7.215014357793883,{"$nulls":9},2472,null,0,"bp","xC13",null,null,1.41,1.41,364597.90625,327,{"v":0.404300053834991,"d":"0.40"},{"v":0.6596901965657511,"d":"0.660"},null,null,7,364597.90625,0,178540.90625,0,187242.9375,223039.09375,147406.953125,0,164571.671875,244661.984375,0,0,null,327,"bp",null,1,1923,0.1525015355657051]
[1173.67600524285,18.61111915225067,{"$nulls":9},2448,null,0,"bp",{"$nulls":3},0.04,1.41,359652.71875,328,{"v":1.0494245936039235,"d":"1.05"},{"v":0.7198679290076839,"d":"0.720"},null,null,7,359652.71875,291634.25,0,0,318533.1875,325678.9375,331009.625,352466.9375,0,329019.21875,0,0,null,328,"bp",null,1,1924,0.10184632791452078]
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[394.870467686029,18.6039998372395,{"$nulls":9},244872,null,-778.8055375568209,"fragment?","xC13",null,null,0.08,1.41,160023.5,328,{"v":0.9199972645241006,"d":"0.92"},{"v":0.7386756394897476,"d":"0.739"},null,null,9,160023.5,110496.15625,0,102379.140625,131734.03125,114597.8046875,131270.3125,117607.03125,115261.296875,134440.234375,0,0,null,328,"fragment?",null,null,1926,0.08872216515881665]
[895.786133674039,18.668770599365168,{"$nulls":9},12472,null,0,"bp",{"$nulls":4},0.29,358852.34375,329,{"v":0,"d":"0.00"},{"v":0.0030394689412709796,"d":"0.003"},null,null,8,288756.5,301213.40625,358852.34375,235232.515625,242863.515625,346072.96875,0,0,255132.203125,230708.015625,0,0,null,329,"bp",null,1,1927,509.07495269476317]
[181.25214336253,13.9219999525282,{"$nulls":9},2472,null,0,"bp","xMSnoise",null,null,1.41,1.41,358403.84375,330,{"v":1.05599116382104,"d":"1.06"},{"v":0.9727961737030171,"d":"0.973"},null,null,6,0,119876.4765625,0,0,358403.84375,267066.96875,0,126588.5,174578,115943.5390625,0,0,null,330,"bp",null,1,1928,0.0007410961012919417]
[180.895888187687,13.899393310546866,{"$nulls":9},2472,null,-0.3562551748429996,"fragment?","xMSnoise",{"$nulls":3},1.41,244560.953125,330,{"v":0,"d":"0.00"},"ND",null,null,5,0,0,105756.09375,0,244560.953125,166661.734375,0,0,119401.046875,86739.7734375,0,0,null,330,"fragment?",null,null,1929,0]
[745.585682834286,7.542558288574217,{"$nulls":9},0,null,0,"bp",{"$nulls":4},0.03,357126.46875,331,{"v":0,"d":"0.00"},{"v":0.13367202768024503,"d":"0.134"},null,null,2,340253.59375,357126.46875,0,0,0,0,0,0,0,0,0,0,null,331,"bp",null,1,1930,14.909827273407531]
[567.38009991364,5.679754172431084,{"$nulls":6},5.252086372547092,{"$nulls":4},0,"bp",null,"C47","xC13",0.35,0.35,352909.5,332,{"v":0.9685411751520429,"d":"0.97"},{"v":0.9329641226201816,"d":"0.933"},null,null,10,289582,181915.765625,219954.640625,250279.171875,262825.75,185785.203125,284822.1875,171842.8125,352909.5,232129.75,316196.5,326463.15625,null,332,"bp",null,2,1931,0.004516499209644494]
[611.406313315641,5.714924112955717,{"$nulls":11},44.02621340200096,"potential bp","C2H4O",null,null,1.41,1.41,288765.59375,332,{"v":0.7955797625214829,"d":"0.80"},{"v":0.8882543222476317,"d":"0.888"},null,null,7,288765.59375,0,219792.15625,236770.234375,200205.171875,0,229736.0625,0,213169.46875,200653.21875,261102.0625,211004.5625,null,332,"potential bp",null,null,1932,0.012795157905873518]
[897.602521835415,7.0955749935574,{"$nulls":9},1244872,null,0,"bp","xCl","C40","xC13",0.01,0.44,351704.875,333,{"v":1.0485715209081734,"d":"1.05"},{"v":0.9007622668825978,"d":"0.901"},null,null,10,275944.8125,145648.6875,265958.8125,351704.875,243774.65625,272545.8125,222008.984375,220061.953125,255719.484375,213571.125,56573.98828125,61775.1796875,null,333,"bp",null,1,1933,0.012346994555984215]
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[249.030850953688,10.0679450625465,"C8H11NO6S",1,"Norepinephrinesulfate",0.1,0,0,0.6061649748663069,{"v":-34.285991812225916,"d":"-34.3"},null,12448,"PC(20:3(5Z,8Z,11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",-606.546791805757,"fragment?",{"$nulls":3},0.41,1.41,186522.34375,334,{"v":3.768367678048787,"d":"3.77"},{"v":0.2033343636576109,"d":"0.203"},"H","pos",7,0,46371.15625,186522.34375,92792.4765625,170724.796875,117991.8125,112676.078125,62067.48828125,0,0,0,0,null,334,"fragment?",null,null,1935,1.7488515841616317]
[858.596763708814,10.11628125508625,{"$nulls":9},12448,"PC(20:3(5Z,8Z,11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",3.0191209493690394,"potential bp",{"$nulls":3},0.21,1.41,158547.421875,334,{"v":3.4852483714975304,"d":"3.49"},{"v":0.1987730826077931,"d":"0.199"},null,null,8,0,56443.84765625,158547.421875,121237.0390625,154533.8125,112353.8203125,83741.328125,112979.5,0,59078.59765625,0,0,null,334,"potential bp",null,null,1936,2.434881125327715]
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[73.0891426464589,14.44063754611545,"C4H11N",4,"2-Methylpropanamine",7,0,0,-0.10061057089309287,{"v":4.085378580834752,"d":"4.1"},null,1244872,"2-Methylpropanamine",0,"bp",{"$nulls":3},0.08,0.09,349931.4375,335,{"v":1.0053499987178096,"d":"1.01"},{"v":0.9410671818896466,"d":"0.941"},"H","pos",10,320256.75,340234.0625,312011.84375,313163.65625,281590.4375,292181.71875,349931.4375,314093,306599.375,346449.71875,202301.90625,195278.359375,null,335,"bp",null,1,1938,0.003708525364359383]
[1053.67558426214,18.581583658854168,{"$nulls":9},4872,null,0,"bp",{"$nulls":3},0.06,0.09,346677.875,336,{"v":0.9621998005952234,"d":"0.96"},{"v":0.676410211175323,"d":"0.676"},null,null,6,346677.875,305293.71875,0,0,0,0,299689.3125,327637.625,284943.875,312017.125,0,0,null,336,"bp",null,1,1939,0.12177593663170827]
[146.076841702058,16.530140516493052,"C14H20N4O3",1,"4-coumaroyl-3-hydroxyagmatine",0.1,0,0,0.4908518855812346,{"v":21.000589246201393,"d":"21.0"},null,244872,"4-coumaroyl-3-hydroxyagmatine",0,"bp","xMSnoise",null,null,0.22,1.41,344700.5,337,{"v":1.47934202753894,"d":"1.48"},{"v":0.5284237637182276,"d":"0.528"},"Double-charge","pos",9,93061.7578125,305072.78125,260488.390625,0,335817.6875,344700.5,248328.53125,340648.625,281759.40625,327958.21875,0,0,null,337,"bp",null,1,1940,0.3405626004180979]
[1023.1539538792,16.524674860636384,{"$nulls":9},244872,"4-coumaroyl-3-hydroxyagmatine",877.077112177142,"potential bp","xC13",null,null,0.16,1.41,317276.5,337,{"v":1.4603703808034947,"d":"1.46"},{"v":0.725437363642019,"d":"0.725"},null,null,8,0,317276.5,300104.6875,0,304450.21875,310921.0625,205285.296875,258055.90625,156953.03125,289251.78125,0,0,null,337,"potential bp",null,null,1941,0.10311783512050811]
[127.074549428657,16.007237497965484,{"$nulls":9},1244872,null,0,"bp",{"$nulls":3},0.04,0.97,339901.21875,338,{"v":1.5950024093049822,"d":"1.60"},{"v":0.545824295040291,"d":"0.546"},null,null,10,50521.49609375,273474.625,259454.4375,229470.828125,207442.921875,258278.625,265505.96875,251268.625,339901.21875,329352.375,176026.015625,159832.09375,null,338,"bp",null,1,1942,0.3722995802828092]
[257.272068094178,9.143322245279933,{"$nulls":9},1244872,null,0,"bp","x-FA",null,null,0.12,0.4,339896.03125,339,{"v":0.8666854674169517,"d":"0.87"},{"v":0.38495894691518695,"d":"0.385"},null,null,10,217668.109375,179922.40625,189627.296875,339896.03125,171652.765625,157951.65625,186325.484375,158260.4375,256955.15625,186057.234375,53054.546875,63694.32421875,null,339,"bp",null,1,1943,0.6349453211732045]
[189.009651263721,6.938771616617833,"C6H7NO4S",2,"Lanthionineketimine",0.1,0,0,0.37703761363415794,{"v":-28.24818525645517,"d":"-28.2"},null,244872,"Lanthionineketimine",0,"bp",{"$nulls":3},0.05,1.06,335880.75,340,{"v":0.5862565975601057,"d":"0.59"},{"v":0.41421734634203666,"d":"0.414"},"H","pos",10,186470.765625,96996.953125,335880.75,48479.8984375,150311.71875,86375.890625,80266.703125,85918.1171875,76548.4296875,104556.828125,0,0,null,340,"bp",null,1,1944,0.8556936560192133]
[501.27273834848,5.529012616475416,"C21H39N7O5S",1,"Arg-Met-Val-Pro",0.1,0,"Peptide(tetra-)",-1.2002463965357837,{"v":-279.8146514881148,"d":"-279.8"},null,12472,"Arg-Met-Val-Pro",0,"bp",{"$nulls":3},1.41,1.41,335219,341,{"v":0.9549092484212879,"d":"0.95"},{"v":0.9769524425651527,"d":"0.977"},"H","pos",8,195944.421875,0,211170.953125,156997,277760.3125,233592.90625,187109.140625,0,335219,278228.75,0,0,null,341,"bp",null,1,1945,0.0005317295025926318]
[300.012351738083,21.345016886393168,{"$nulls":9},1244872,null,0,"bp",{"$nulls":3},0.05,1,333687.21875,342,{"v":0.30843243564695066,"d":"0.31"},{"v":0.5075162275207994,"d":"0.508"},null,null,10,333687.21875,57012.75,75565.5546875,49454.54296875,70882.8984375,60726.75390625,58035.44921875,62469.09375,59048.140625,44614.05078125,0,0,null,342,"bp",null,1,1946,0.47673420189570515]
[940.814768000754,19.049466959635332,{"$nulls":9},1244872,null,0,"bp","xC13",null,null,0.04,0.12,333409.8125,343,{"v":1.1382837447028642,"d":"1.14"},{"v":0.10773902241216114,"d":"0.108"},null,null,10,295212.25,274324.59375,246975.078125,294561.625,295033.125,305437.25,333409.8125,314884.71875,275678.84375,275225.8125,0,0,null,343,"bp",null,1,1947,3.978823574247129]
[1111.7858366439,18.9823002115885,{"$nulls":9},1244872,null,170.97106864314594,"potential bp","xC13",null,null,0.06,0.09,216732.09375,343,{"v":0.9588438181513445,"d":"0.96"},{"v":0.4857039566839979,"d":"0.486"},null,null,10,186438.46875,193639.609375,205747.96875,207189.515625,200333.03125,209881.609375,189892.6875,174542.828125,190499.53125,216732.09375,0,0,null,343,"potential bp",null,null,1948,0.4255849974091879]
[216.097469365163,19.060194396972502,{"$nulls":9},1244872,null,-724.7172986355911,"fragment?",{"$nulls":3},{"v":0,"d":"0.00"},0.18,126466.1171875,343,{"v":1.11944813110125,"d":"1.12"},{"v":0.46015033253924525,"d":"0.460"},null,null,10,93066.3203125,114990.90625,115596.2890625,90431.4296875,105152.5859375,126466.1171875,116685.3984375,116223.875,87036.4140625,112087.0625,33422.8203125,33480.4140625,null,343,"fragment?",null,null,1949,0.6421539063755138]
[89.9693326262341,33.30759701199,{"$nulls":11},0,"bp",{"$nulls":3},0.09,0.11,312884.71875,344,{"v":0.9711226723485737,"d":"0.97"},{"v":0.7114443736257118,"d":"0.711"},null,null,10,268802.96875,280073.78125,299747.8125,256715.921875,312884.71875,277602.8125,282671.9375,250354.71875,267044.875,272526.0625,332610.5625,304001.125,null,344,"bp",null,1,1950,0.10722990187122468]
[262.229881642107,5.1199500020345,"C18H30O",3,"[FA (6:0)] 6-[3]-ladderane-1-hexanol",7,0,"Lipids: Fatty Acyls",0.8070868067293236,{"v":-30.81640886722571,"d":"-30.8"},0.8261540774853239,1244872,"[FA (6:0)] 6-[3]-ladderane-1-hexanol",0,"bp",{"$nulls":3},0.22,0.44,331897.46875,345,{"v":0.85701405085096,"d":"0.86"},{"v":0.7295584317147619,"d":"0.730"},"H","pos",10,331897.46875,174781.140625,182421.921875,206960.1875,197373.46875,158653.390625,251656.4375,182574.25,238429.703125,190697.71875,0,0,null,345,"bp",null,1,1951,0.08908821249157287]
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[136.0489358423,9.5218645731608,{"$nulls":9},12472,"Met-Phe-Asp",-297.07914846000097,"fragment?","xMSnoise",null,null,1.41,1.41,250905.25,376,{"v":1.1271280254120848,"d":"1.13"},{"v":0.9405436096451584,"d":"0.941"},null,null,8,0,202010.1875,201774.78125,209251.65625,231308.109375,179921.25,227691.34375,0,176433.84375,250905.25,0,0,null,376,"fragment?",null,null,1988,0.0035591547007003677]
[149.05655556151,13.10553094773065,{"$nulls":9},1,null,0,"bp","xMSnoise",null,null,1.41,1.41,289794.90625,377,{"v":0.4682057923391643,"d":"0.47"},{"v":0.45695121115327103,"d":"0.457"},null,null,7,226113.546875,258902.078125,202045.984375,184460.640625,165270.453125,0,227087.125,0,289794.90625,0,0,0,null,377,"bp",null,1,1989,0.6318626364024826]
[347.891971585501,39.296166314019004,{"$nulls":11},0,"bp",{"$nulls":3},0.08,0.13,288298.5625,378,{"v":0.9734320943259052,"d":"0.97"},{"v":0.8264526236198777,"d":"0.826"},null,null,10,288298.5625,241106.640625,230831.546875,231647.703125,222246.140625,242983.203125,243636.546875,271703.46875,235164.890625,226665.171875,269878.8125,278263.84375,null,378,"bp",null,1,1990,0.032809399877429576]
[354.124704530004,27.325150146484336,"C19H21FO4",1,"1-Dehydro-9-fluoro-11-oxotestololactone",3,0,0,1.1215972885264776,{"v":72.87998473963239,"d":"72.9"},null,1244872,"1-Dehydro-9-fluoro-11-oxotestololactone",0,"bp",{"$nulls":3},0.12,0.66,284366.625,379,{"v":0.4981053044503523,"d":"0.50"},{"v":0.4760245178633934,"d":"0.476"},"Na","pos",10,284366.625,103352.328125,112727.234375,85831.3203125,89228.3828125,95093.71875,88378.5625,104746.3046875,93288.1171875,101126.65625,0,0,null,379,"bp",null,1,1991,0.5731483943368831]
[654.308997891242,4.008066700122966,{"$nulls":9},12448,null,0,"bp",{"$nulls":3},0.19,1.41,283115.96875,380,{"v":2.3299276063267405,"d":"2.33"},{"v":0.08440401621928752,"d":"0.084"},null,null,9,78938.2578125,135711.671875,150812.375,153026.09375,167669.8125,104511.90625,283115.96875,217002.828125,146677.515625,0,0,0,null,380,"bp",null,1,1992,5.365464335573809]
[671.335419981572,4.028454971313467,{"$nulls":9},1244872,null,17.026422090330016,"2M+NH3","xammonium",null,null,0.56,0.56,277613.875,380,{"v":2.784194843666068,"d":"2.78"},{"v":0.35007881581842776,"d":"0.350"},null,null,10,60723.2734375,81924.1015625,135114.21875,128937.375,114072.65625,79644.9453125,277613.875,119544.2109375,102959.640625,59627.48828125,0,0,null,380,"2M+NH3",null,null,1993,1.2733328958685428]
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[540.713248077764,38.39356960720484,{"$nulls":11},0,"bp",{"$nulls":3},0.07,0.18,158070.75,382,{"v":0.8849980055693873,"d":"0.88"},{"v":0.20959195791990962,"d":"0.210"},null,null,10,149563.671875,145907.5625,108082.9140625,138802.171875,138750.375,144584.125,137167.59375,124323.859375,158070.75,141305.03125,229326.625,279751.15625,null,382,"bp",null,1,1995,3.2373528981040303]
[542.710882109958,38.39554206000433,{"$nulls":11},1.9976340321940143,"halogen (F) exchange (hydroxy)",null,null,"xCl37",0.03,0.15,164924.84375,382,{"v":0.9350899031857037,"d":"0.94"},{"v":0.11047328131441825,"d":"0.110"},null,null,10,145607.140625,141634.140625,132655.8125,164924.84375,128179.28125,132872.109375,131727.796875,136868.625,140165.59375,131957.046875,211918.46875,259237.421875,null,382,"halogen (F) exchange (hydroxy)",null,null,1996,4.117595001498683]
[102.500270308838,38.30388929578984,{"$nulls":11},-438.21297776892595,"fragment?",{"$nulls":3},0.01,0.33,138038.75,382,{"v":0.9353080755517627,"d":"0.94"},{"v":0.6863843292493241,"d":"0.686"},null,null,10,138038.75,108342.828125,95806.890625,128470.1796875,76659.3515625,123406.8359375,115773.4765625,114669.203125,119341.703125,113947.3515625,168978.0625,219465.609375,null,382,"fragment?",null,null,1997,0.1438443668841687]
[538.715413757961,38.39954189724383,{"$nulls":11},-1.9978343198030188,"halogen (F) exchange (hydroxy)",{"$nulls":3},0.13,0.22,123005.5390625,382,{"v":0.9420294085161325,"d":"0.94"},{"v":0.7797774152540617,"d":"0.780"},null,null,10,123005.5390625,90323.3984375,83222.90625,103649.1328125,109352.1171875,105376.046875,109574.7265625,91387.40625,105724.515625,102571.3984375,162549.296875,184581.78125,null,382,"halogen (F) exchange (hydroxy)",null,null,1998,0.0546635770428733]
[544.708764596434,38.37959730360233,{"$nulls":11},3.9955165186700015,"halogen (F) exchange (hydroxy)|S34 isotope #1","xCl37",null,"xCl37",{"v":0.2,"d":"0.20"},0.2,113995.09375,382,{"v":1.0171581350015482,"d":"1.02"},{"v":0.9338960535187031,"d":"0.934"},null,null,10,106202.3828125,84760.2421875,82611.3828125,106260.203125,85495.84375,113995.09375,83449.359375,110789.828125,87331.609375,108177.6328125,156737.203125,173517.828125,null,382,"halogen (F) exchange (hydroxy)|S34 isotope #1",null,null,1999,0.0044463507831383605]
[71.9833220146279,38.25793117947033,{"$nulls":11},-468.7299260631361,"fragment?",{"$nulls":3},0.13,0.13,111938.1640625,382,{"v":0.6799823560116293,"d":"0.68"},{"v":0.06953096591284207,"d":"0.070"},null,null,10,111938.1640625,98305.1875,74940.03125,83855.140625,97035.703125,82030.6171875,77853.7734375,65107.99609375,74571.28125,74420.0859375,113590.2421875,164742.3125,null,382,"fragment?",null,null,2000,6.498196607045431]
[546.706795505123,38.435444132486836,{"$nulls":11},5.993547427358976,"halogen (F) exchange (hydroxy)|S34 isotope #2","xCl37",null,null,0.08,0.25,70640.5234375,382,{"v":1.2252140700177827,"d":"1.23"},{"v":0.13936532519779535,"d":"0.139"},null,null,10,51262.6796875,57729.38671875,51979.296875,58428.078125,46685.77734375,66402.3671875,62898.08984375,70640.5234375,61334.125,67557.7265625,72320.953125,96709.1640625,null,382,"halogen (F) exchange (hydroxy)|S34 isotope #2",null,null,2001,2.9604548927093655]
[594.691774313843,38.34050089518217,{"$nulls":11},53.978526236079006,"potential bp",{"$nulls":4},1.41,52042.71875,382,{"v":0,"d":"0.00"},{"v":0.3573857116154531,"d":"0.357"},null,null,2,52042.71875,0,0,0,0,0,0,0,0,46412.3203125,85700.328125,73104.2890625,null,382,"potential bp",null,null,2002,0.48917325934206496]
[124.978956156102,42.66051398383233,{"$nulls":9},48,null,0,"bp",{"$nulls":3},0.02,0.13,278891.46875,383,{"v":1.2063594970111884,"d":"1.21"},{"v":0.2573088269349635,"d":"0.257"},null,null,10,206516.109375,248608.328125,238773,270000.46875,252964.578125,268873.28125,278891.46875,270152.21875,259477.703125,247646.09375,256950.015625,255942.328125,null,383,"bp",null,1,2003,2.386419929365935]
[89.9693268775108,25.51215294731983,{"$nulls":11},0,"bp",{"$nulls":3},{"v":0,"d":"0.00"},0.05,232458.921875,384,{"v":1.0387432457151262,"d":"1.04"},{"v":0.448962751148856,"d":"0.449"},null,null,10,196400.28125,209858.03125,211645.375,217629.234375,228167.21875,232458.921875,211674.046875,210324.03125,213827.015625,198527.890625,258895,278729.65625,null,384,"bp",null,1,2004,0.6771316279215248]
[678.504238788488,42.97172241210934,{"$nulls":11},0,"bp",{"$nulls":3},0.06,0.18,277842.25,385,{"v":0.9549963684083489,"d":"0.95"},{"v":0.6151893018621786,"d":"0.615"},null,null,10,225869.265625,199434.953125,217549.078125,206552.53125,225116.421875,188551.75,194358.984375,211805,277842.25,215805.875,241252.90625,211772.84375,"CONTAMINANTDB_0256",385,"bp",null,1,2005,0.18260158557550016]
[611.406076771891,43.02341681586367,{"$nulls":11},-67.09816201659703,"fragment?",{"$nulls":3},{"v":0.1,"d":"0.10"},0.31,154909.765625,385,{"v":1.0034191347507984,"d":"1.00"},{"v":0.9719558089494086,"d":"0.972"},null,null,10,129918.8359375,117359.09375,115651.4609375,89994.9375,110844.484375,147764.765625,115581.09375,132542.3125,99410.8671875,154909.765625,149964.8125,146368.46875,null,385,"fragment?",null,null,2006,0.0008024049939831234]
[272.19897246045,42.884180704752495,"C15H28O4",3,"[FA methyl(14:0/2:0)] 3-methyl-tetradecanedioic acid",0,0,"Lipids: Fatty Acyls",0.7805342317854022,{"v":85.24776771267162,"d":"85.2"},{"$nulls":3},-406.305266328038,"fragment?",{"$nulls":3},0.02,0.18,154250.15625,385,{"v":1.0779098528491995,"d":"1.08"},{"v":0.13084294962291715,"d":"0.131"},"H","pos",10,129578.1796875,128326.359375,131989.75,124752.53125,119778.71875,154250.15625,136598.9375,141398.90625,142394.703125,133925.3125,151834.8125,139737.8125,null,385,"fragment?",null,null,2007,8.203863290815143]
[126.10445289332,43.05516628689234,"C8H14O",6,"Sulcatone",0,0,"Biosynthesis of Secondary Metabolites",-0.13565482654965139,{"v":82.86247578557209,"d":"82.9"},{"$nulls":3},-552.399785895168,"fragment?",{"$nulls":3},0.08,0.18,96988.375,385,{"v":1.075301768209781,"d":"1.08"},{"v":0.42815330664314666,"d":"0.428"},"H","pos",10,81404.734375,77104.3671875,74932.03125,96988.375,78715.109375,79695.125,80248.5859375,90196.53125,88131.0859375,85322.9375,81159.0625,107644.5,null,385,"fragment?",null,null,2008,0.6064822411403971]
[372.315053621925,43.02740308973517,{"$nulls":11},-306.189185166563,"fragment?","xC13",null,null,0.06,0.24,103856.9765625,385,{"v":1.2040312494475949,"d":"1.20"},{"v":0.42892566828689743,"d":"0.429"},null,null,10,51195.13671875,71890.5390625,79720.4921875,77421.203125,85316.9140625,103856.9765625,71047.2109375,77151.7890625,80298.640625,83883.7109375,67652.5625,97427.0078125,null,385,"fragment?",null,null,2009,0.677325728098629]
[315.249118025144,43.00155537923167,{"$nulls":11},-363.255120763344,"fragment?","xC13",null,null,0.03,0.18,79423.671875,385,{"v":0.8224055450506956,"d":"0.82"},{"v":0.07110109474672906,"d":"0.071"},null,null,10,71056.1875,66425.6484375,74717.8125,62748.54296875,53839.67578125,69951.1796875,57749.51953125,55316.3046875,79423.671875,61427.23828125,101243.7265625,79371.8046875,null,385,"fragment?",null,null,2010,10.893434991464257]
[895.763243470182,6.404421691894516,{"$nulls":9},1244872,null,0,"bp",{"$nulls":3},0.42,0.69,273792.28125,386,{"v":0.8846516900540632,"d":"0.88"},{"v":0.7401462646086021,"d":"0.740"},null,null,10,107712.75,93206.765625,187042.328125,220076.734375,192379.796875,273792.28125,115561.9140625,62181.875,57537.87890625,168569.984375,0,0,null,386,"bp",null,1,2011,0.08776801538807182]
[495.33254172579,9.1565037480107,"C24H50NO7P",5,"[PC (16:0)] 1-hexadecanoyl-sn-glycero-3-phosphocholine",0.1,0,"Lipids: Glycerophospholipids",0.10442640255933061,{"v":18.0910071529276,"d":"18.1"},0.2318066471750139,1244872,"[PC (16:0)] 1-hexadecanoyl-sn-glycero-3-phosphocholine",0,"bp",{"$nulls":3},{"v":0,"d":"0.00"},1.41,271239.9375,387,{"v":2.5661183671984427,"d":"2.57"},{"v":0.3617662512022932,"d":"0.362"},"H","pos",9,0,137432.5,271239.9375,221113.859375,160144.03125,209839.546875,176149.203125,176518.859375,145388.453125,234780.1875,0,0,null,387,"bp",null,1,2012,1.2263544977989649]
[509.384759475029,9.190924072265618,"C26H56NO6P",8,"LysoPC(O-18:0)",0.1,0,"Lipids: Glycerophospholipids",0.450494696052425,{"v":18.397759125963436,"d":"18.4"},null,1244872,"[PC (16:0)] 1-hexadecanoyl-sn-glycero-3-phosphocholine",14.052217749238991,"potential bp",{"$nulls":3},0.12,1.41,204259.4375,387,{"v":2.1038085185077344,"d":"2.10"},{"v":0.46518001098272094,"d":"0.465"},"H","pos",9,0,133621.921875,204259.4375,96674.3671875,175592.40625,111534.1796875,129041.28125,152073.65625,140801.4375,113787.921875,0,0,null,387,"potential bp",null,null,2013,0.5916188431218093]
[436.186276206592,5.157141685485834,"C24H30O6",4,"Magnoshinin",0.1,0,0,0.22743995087006183,{"v":-6.648223675511973,"d":"-6.6"},null,12472,"Magnoshinin",0,"bp",{"$nulls":3},1.41,1.41,270720.1875,388,{"v":0.6670083152322613,"d":"0.67"},{"v":0.8110999308123186,"d":"0.811"},"Na","pos",8,252071.28125,0,195582.453125,147263.390625,231456.9375,218594.34375,168133.640625,0,270720.1875,217305.78125,0,0,null,388,"bp",null,1,2014,0.038370632922368864]
[136.224731832721,9.593218994140617,{"$nulls":9},72,null,0,"bp","xMSnoise",null,null,1.41,1.41,268514.09375,389,{"v":0.5382621697582278,"d":"0.54"},{"v":0.5445924210242568,"d":"0.545"},null,null,7,186542.125,257455.5,0,126746.53125,0,177130.421875,0,238987.125,240826.0625,268514.09375,0,0,null,389,"bp",null,1,2015,0.33816303787514446]
[146.161262636077,19.7675834147135,{"$nulls":11},0,"bp",{"$nulls":3},{"v":0.3,"d":"0.30"},1.41,254261.59375,390,{"v":4.427876767511791,"d":"4.43"},{"v":0.12992360066194072,"d":"0.130"},null,null,8,0,94806.3203125,0,56510.4609375,155301.328125,185896.6875,254261.59375,165529.109375,104245.8359375,101523.1015625,268382.625,248463.984375,null,390,"bp",null,1,2016,3.1317986387115004]
[147.125966713083,14.622398274739584,{"$nulls":9},1244872,null,0,"bp",{"$nulls":3},0.02,0.5,268078.09375,391,{"v":1.6009239332688823,"d":"1.60"},{"v":0.33813745973739545,"d":"0.338"},null,null,10,106273.1796875,223086.375,177441.203125,176095.875,154793.78125,200267.671875,259201.5,268078.09375,210821.21875,210018.1875,0,0,null,391,"bp",null,1,2017,1.4271352847243677]
[129.090224144497,14.615801662868916,"C5H11N3O",3,"4-Guanidinobutanal",0.1,"TBR","Amino Acid Metabolism",0.10957064046143251,{"v":1.1612665555686892,"d":"1.2"},null,1244872,null,-18.035742568585988,"fragment?",{"$nulls":3},0.24,1.41,244094.703125,391,{"v":1.5639691203356587,"d":"1.56"},{"v":0.673040775115375,"d":"0.673"},"H","pos",9,0,244094.703125,202610.109375,235777.453125,223203.6875,210067.03125,223814.5,157942.078125,229916.5625,223869.5,0,0,null,391,"fragment?",null,null,2018,0.14823511227468528]
[246.121758836775,14.55772219057435,"C10H18N2O5",6,"Glu-Val",0.1,0,"Peptide(di-)",0.7672500017361507,{"v":8.307409163875885,"d":"8.3"},null,1244872,null,98.99579212369201,"potential bp",{"$nulls":3},0.49,1.41,195736.71875,391,{"v":1.970228930691891,"d":"1.97"},{"v":0.516453036134477,"d":"0.516"},"H","pos",9,0,147578.78125,153008.109375,92124.25,115600.0234375,140229.765625,95027.265625,195736.71875,118733.6328125,130072.578125,0,0,null,391,"potential bp",null,null,2019,0.321127633626929]
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[131.02860160588,755.128894042968,1088668.25,972575.8125,654506.6875,890313.9375,183168.65625,889342.6875,868770.375,937947.125,794868.625,1043706.375,0,0,null,0,"fragment?",null,null,6]
[133.098736672746,758.972094726562,945612.5625,935553.875,774439,822859.8125,781106.6875,769799.0625,952314.3125,910661.5625,998007.1875,865208.3125,0,0,null,0,"bp|O18 isotope #1",null,null,7]
[131.090014621567,748.862994384765,502968.1875,357999.375,427685.03125,549502.4375,532981.6875,553356.25,425583.46875,690756.375,625640.625,643195.375,0,0,null,0,"centroid artefact",null,null,8]
[132.091630100733,758.261596679687,609334.3125,561832.375,535132.125,640911.125,541397.4375,556659,625887.8125,559693.8125,675980.625,678422.625,0,0,null,0,"bp|N15 isotope #1",null,null,9]
[131.10023444522,757.835900878906,310515.53125,303902.25,332061.96875,320015.4375,334649.53125,418925.21875,555274.6875,471060.5,384932.28125,515736.53125,0,0,null,0,"centroid artefact",null,null,10]
[85.1238411139635,758.5861070421,477013.21875,392664.65625,285101.46875,391795.34375,0,376054.1875,376776.3125,413701.40625,393633.0625,456920.34375,0,0,null,0,"fragment?",null,null,11]
[262.189422346785,756.123608398437,412063.96875,316013.78125,269422.8125,326264.59375,258619.84375,292048.78125,335155.4375,311413.75,348857.8125,352394.3125,0,0,null,0,"2-mer",null,null,12]
[85.0543964658598,757.479770236545,295843.46875,232261.140625,141654.953125,241507.90625,0,195502.9375,187768.609375,254865.78125,207701.515625,242671.25,0,0,null,0,"fragment?",null,null,13]
[86.0861327466742,755.127899169921,151607.890625,174169.59375,143735.875,180637.640625,116662.953125,123017.5859375,151127.84375,133048.734375,131391.0625,120943.65625,0,0,null,0,"formic acid|N15 isotope #1",null,null,14]
[131.094587550975,731.407674153645,{"v":164433712,"d":"1.64E+08"},{"v":156051840,"d":"1.56E+08"},{"v":140751584,"d":"1.41E+08"},{"v":145743744,"d":"1.46E+08"},{"v":138610448,"d":"1.39E+08"},{"v":147677632,"d":"1.48E+08"},{"v":163998704,"d":"1.64E+08"},{"v":158702208,"d":"1.59E+08"},{"v":169051376,"d":"1.69E+08"},{"v":151697024,"d":"1.52E+08"},222010.53125,250214.609375,null,1,"bp",null,1,15]
[85.0891141701756,731.811551180752,{"v":36109028,"d":"3.61E+07"},{"v":33288948,"d":"3.33E+07"},{"v":29924554,"d":"2.99E+07"},{"v":31384228,"d":"3.14E+07"},{"v":29238000,"d":"2.92E+07"},{"v":30996974,"d":"3.10E+07"},{"v":35496184,"d":"3.55E+07"},{"v":33790516,"d":"3.38E+07"},{"v":36501456,"d":"3.65E+07"},{"v":33748508,"d":"3.37E+07"},0,54398.234375,null,1,"formic acid",null,null,16]
[132.097801631211,732.762701416015,{"v":12287463,"d":"1.23E+07"},{"v":11565731,"d":"1.16E+07"},{"v":10720906,"d":"1.07E+07"},{"v":10881658,"d":"1.09E+07"},{"v":10084233,"d":"1.01E+07"},{"v":10883130,"d":"1.09E+07"},{"v":12058528,"d":"1.21E+07"},{"v":11630277,"d":"1.16E+07"},{"v":12792093,"d":"1.28E+07"},{"v":11499307,"d":"1.15E+07"},0,0,null,1,"bp|C13 isotope #1",null,null,17]
[86.0924447086552,732.336706542968,2106136.75,1964186,1723182.375,1681686.875,1639895.125,1726779.375,2001617.625,1966294.5,2024753.625,1961088.375,0,0,null,1,"formic acid|C13 isotope #1",null,null,18]
[131.160620776563,731.908795166015,1795338.375,1549209.875,1271740,1451040.125,237096.515625,1543255.875,1405825.125,1502632,1355840.25,1456096.25,0,0,null,1,"potential bp",null,null,19]
[131.028590439425,732.62109375,1054782,943602.625,679949.25,892145.9375,152728.640625,958848.4375,868770.375,877660.3125,895352.4375,883574.3125,0,0,null,1,"fragment?",null,null,20]
[133.098741178105,733.331103515625,933768.4375,956937.8125,791877,803638.125,729698.3125,875788.3125,915771.3125,909831.3125,1038985.25,877907.1875,0,0,null,1,"bp|O18 isotope #1",null,null,21]
[132.091633404394,732.479803466796,668219.9375,685193.25,492266.625,591868.875,593988.625,596508.9375,690391.25,643081.3125,615512.4375,618500.25,0,0,null,1,"bp|N15 isotope #1",null,null,22]
[131.253705630264,730.201599121093,324046.90625,413640,120307.28125,393318.8125,326808.5,428433.6875,267573.96875,391451.40625,188557.796875,352854.875,0,0,null,1,"potential bp",null,null,23]
[131.100208189993,733.872680664062,410622.75,265107.21875,387027.3125,283687.96875,370079.1875,0,328428.0625,336116.84375,377995.375,424918.875,0,0,null,1,"centroid artefact",null,null,24]
[85.1238525035219,733.104994032118,395755.125,357210.4375,257834.765625,343592.28125,0,340664.90625,350268.4375,361729.375,317857.125,322922.25,0,0,null,1,"fragment?",null,null,25]
[262.189395435589,730.4873046875,363535.65625,284689.9375,236713.765625,211038,258619.84375,181203.203125,283802.0625,236756.578125,287783.0625,275929.0625,0,0,null,1,"2-mer",null,null,26]
[146.069083675937,993.047263405539,{"v":55891416,"d":"5.59E+07"},{"v":164712512,"d":"1.65E+08"},{"v":154223856,"d":"1.54E+08"},{"v":167521776,"d":"1.68E+08"},{"v":152914768,"d":"1.53E+08"},{"v":160585056,"d":"1.61E+08"},{"v":167224784,"d":"1.67E+08"},{"v":164378592,"d":"1.64E+08"},{"v":160058352,"d":"1.60E+08"},{"v":161720000,"d":"1.62E+08"},0,176304.859375,"CONTAMINANTDB_0041",2,"bp",null,1,27]
[129.042576577137,991.986694335937,{"v":17755574,"d":"1.78E+07"},{"v":53690844,"d":"5.37E+07"},{"v":50218772,"d":"5.02E+07"},{"v":54256836,"d":"5.43E+07"},{"v":48870516,"d":"4.89E+07"},{"v":50383748,"d":"5.04E+07"},{"v":53364196,"d":"5.34E+07"},{"v":53550180,"d":"5.36E+07"},{"v":51834456,"d":"5.18E+07"},{"v":52453172,"d":"5.25E+07"},0,0,null,2,"minus nh3",null,null,28]
[147.072321835485,991.985900878906,3465982.25,{"v":10229987,"d":"1.02E+07"},9431901,{"v":10345878,"d":"1.03E+07"},9504916,9941557,{"v":10359140,"d":"1.04E+07"},{"v":10011937,"d":"1.00E+07"},9811818,9879175,0,0,null,2,"bp|C13 isotope #1",null,null,29]
[292.138373943673,992.270294189453,3639912.75,6426183,6495253.5,6497571,6115384,6417704.5,6609200,6120631,6307995.5,6138489,0,0,null,2,"2-mer",null,null,30]
[83.0370859508705,991.723668416341,1684221.375,5070747.5,4398897,4763056.5,4489269.5,4379433.5,4715391.5,4777286.5,4893393,4979696,185927.9375,104058.453125,null,2,"fragment?",null,null,31]
[584.276754469441,991.559197998046,1454753.875,3512368,3771760.25,4016803.5,3410297.75,3892284.5,3382151.5,3564699.75,3059651,3586777.25,0,0,null,2,"4-mer",null,null,32]
[130.045870116255,992.415997314453,1052128.375,2990262,2849847.5,3027791.5,2568828.5,2805683.75,2998674.25,3097886,3071410.75,2989905.75,0,0,null,2,"minus nh3|C13 isotope #1",null,null,33]
[438.207423712396,991.843200683593,1048399.6875,2312867.25,2390864,2416676.5,2196796.5,2409352,2318576.75,2187768.25,2067578.625,2140581.5,0,0,null,2,"3-mer",null,null,34]
[146.146665532604,991.402288818359,178377.890625,1571334.875,1562356.875,1544568.875,967770.9375,1575275.625,1295533.25,1476645.875,1341213,1661317.125,0,0,null,2,"potential bp",null,null,35]
[100.063608273029,990.176584879557,570118.8125,1636160.375,1402607,1622530,1382934.75,1438144.25,1502922.875,1566091.125,1458792.875,1652944.875,83201.546875,91462.0859375,null,2,"formic acid",null,null,36]
[147.066098209365,992.128198242187,423233.59375,1368041.375,1314947.75,1291927.5,1231764.875,1280812.125,1550030.375,1300419,1206064.75,1470454.75,0,0,null,2,"bp|N15 isotope #1",null,null,37]
[148.073266720069,992.413195800781,452270.53125,1355586.375,1239044,1277900.125,1218473,1173836,1297036.625,1383005.25,1233762.25,1350366.25,0,0,null,2,"bp|O18 isotope #1",null,null,38]
[511.242046390078,991.701989746093,274976.21875,876866.8125,894058.875,1119271.25,832651.4375,839709.25,767118.5,828185.5,810506.8125,741807.875,0,0,null,2,"potential bp",null,null,39]
[876.415078924574,992.271697998046,151522.40625,841846.0625,955520.8125,1051258.25,929753.125,960405.8125,886895.125,841961,684426,957802.3125,0,0,null,2,"6-mer",null,null,40]
[145.991554853405,992.70239868164,305539,1035696.25,942754.5625,913180.5,600065.25,1048189.75,860633.1875,974387.375,766414.8125,1003682.875,0,0,null,2,"fragment?",null,null,41]
[730.345813477317,991.702703857421,300627.6875,973726.0625,928387.6875,964774.25,915491,1031629.6875,850495.3125,810279.0625,904406.5,840944.125,0,0,null,2,"5-mer",null,null,42]
[584.77804233806,991.701995849609,344707.21875,876516.75,738254.875,835798.5,745233.625,912107.875,675463.1875,734800.75,712292.875,810140.625,0,0,null,2,"potential bp",null,null,43]
[146.064838189793,991.702191162109,183708.421875,827624.375,728918.75,815110.875,818465.4375,790678.5625,776525.25,682273.5,699031.4375,797067.0625,0,0,null,2,"centroid artefact",null,null,44]
[585.279872684928,991.986907958984,275119,725273.4375,729886.9375,694151,658076.5625,733397.5625,620826.8125,720095.5625,617970.625,643565.125,0,0,null,2,"4-mer|C13 isotope #1",null,null,45]
[293.141566883807,992.413299560546,399372.34375,697418.1875,691539,733180.1875,653083.375,684463.8125,693834.625,674650.4375,679951.0625,678631.6875,0,0,null,2,"2-mer|C13 isotope #1",null,null,46]
[1022.48462807646,990.924886067708,0,600150.0625,651551.75,518565.09375,504724.4375,533283.75,570074.8125,457548.46875,399435.4375,585673.5,0,0,null,2,"7-mer",null,null,47]
[974.128999852032,991.397555881076,0,646364.375,442841.25,409107.0625,466356.46875,473856.9375,461407.75,415837.3125,318595.53125,508945,0,0,null,2,"potential bp",null,null,48]
[925.438882528441,991.555440266927,0,403346.9375,522690.25,620702.5625,312993.28125,582778.3125,330836.875,541128.5625,327213.96875,400511.8125,0,0,null,2,"potential bp",null,null,49]
[618.770087138626,993.451999240451,0,475887.78125,265869.4375,191091.140625,228234.984375,161159.03125,354707,323162.1875,615108.6875,387435.59375,0,0,null,2,"potential bp",null,null,50]
[803.380689869574,991.987097167968,135814.84375,555343.625,611969.25,568558,433846.90625,541948.75,416197.28125,523918.03125,409442.34375,453167.375,0,0,null,2,"potential bp",null,null,51]
[828.059382253495,992.029439290364,0,579256.6875,459551.03125,441273.09375,358458.40625,600025.625,384210.15625,457317.4375,261003.25,373742.21875,0,0,null,2,"potential bp",null,null,52]
[876.749473506908,991.397786458333,0,472935.5625,428531.78125,498609.78125,521035.34375,572359.3125,514568.71875,589491.875,425308.875,417988.0625,0,0,null,2,"potential bp",null,null,53]
[657.311287876314,991.843896484375,151083.34375,580722.625,502769.28125,490987.84375,452159.5625,569524.625,472554.59375,511040.46875,450611.375,554762.0625,0,0,null,2,"potential bp",null,null,54]
[129.107057233008,992.12349243164,141082.984375,517245.5,499226.1875,500503.28125,293479.96875,533238.6875,439126.15625,456130.375,454957,555209.5625,0,0,null,2,"fragment?",null,null,55]
[146.075530125288,992.133111572265,175197.671875,358177.5,496878.8125,337154.71875,384537.96875,456313.875,547377.375,456564.59375,480418.5,407334.90625,0,0,null,2,"centroid artefact",null,null,56]
[827.725116234915,991.239657931857,0,417511.40625,407850.625,486960.96875,369760.65625,507958.5625,302926.5,458664.34375,337259.84375,409163.65625,0,0,null,2,"potential bp",null,null,57]
[146.256008411966,993.412701416015,156029.609375,479278.875,498347.40625,428685.1875,164569.890625,456632.125,277969.25,223037.15625,362859.625,486275.09375,0,0,null,2,"potential bp",null,null,58]
[925.105308670538,991.398891872829,0,418325.6875,402078.6875,470682.9375,319038.21875,369113.96875,318019.15625,360521.34375,283327.21875,438443.625,0,0,null,2,"potential bp",null,null,59]
[803.881759435985,991.8419921875,106753.9296875,424555.6875,407536.96875,458957.0625,331151.0625,402361.59375,374969.53125,369077.21875,301281.75,322460.625,0,0,null,2,"potential bp",null,null,60]
[876.916550434156,991.239773220486,0,389934,446136.3125,395459.375,334370.03125,402673.5625,454414.4375,307122.375,312122.59375,354294.03125,0,0,null,2,"potential bp",null,null,61]
[1022.81894196462,990.62937927246,0,379655.53125,352492.25,363223.21875,321658.84375,385865.875,0,394589.40625,241029.296875,454327.5625,0,0,null,2,"potential bp",null,null,62]
[511.743647912408,991.417687988281,126900.4921875,352584.375,292370.375,449526.03125,356966.75,354028.40625,375919.3125,369896.6875,372462.625,409803.59375,0,0,null,2,"potential bp",null,null,63]
[949.951574652443,991.556003146701,0,376910.5,343827.375,449485.6875,318588.375,355366.28125,347003.6875,410173.3125,323201.0625,325146.59375,0,0,null,2,"potential bp",null,null,64]
[949.450317404511,991.417907714843,78481.09375,363131.375,396239.375,428743.03125,444148.0625,427399.375,366829.5625,377320.28125,332939.3125,372774.09375,0,0,null,2,"potential bp",null,null,65]
[974.463799436062,990.609219021267,0,261949.703125,347125.46875,370769.40625,314284.0625,429732.59375,235224.84375,365675.34375,268281.4375,319535.75,0,0,null,2,"potential bp",null,null,66]
[730.847363068236,991.70390625,99460.3515625,365369.21875,381365.84375,394661.71875,429638.375,427865.34375,390622.40625,399206.1875,288061.34375,348743.875,0,0,null,2,"potential bp",null,null,67]
[877.083601896722,991.339378356933,0,377300.625,352326.59375,394190.21875,239533.28125,348490.21875,0,279820.28125,310790.5625,336743.6875,0,0,null,2,"potential bp",null,null,68]
[439.211252824356,992.414697265625,150586.75,357194.59375,376483.84375,371048.71875,358718.375,375420.15625,344343.40625,323631.4375,323503.5,327806.3125,0,0,null,2,"3-mer|C13 isotope #1",null,null,69]
[973.794800855538,991.84599609375,36310.30859375,254863.671875,307455.46875,362867,311891.75,335379.15625,350811.25,331902.90625,266106.59375,296697.625,0,0,null,2,"potential bp",null,null,70]
[131.046803942948,993.55239868164,109190.09375,317758.03125,311367.15625,347675.71875,312006.5,324864.90625,358539.0625,329548.59375,319594.9375,358191.625,0,0,null,2,"minus nh3|O18 isotope #1",null,null,71]
[657.812705537675,991.133898925781,74919.5703125,253303.96875,287148.375,358159.78125,204222.09375,319135,243414.140625,322914.65625,259692.171875,301775.03125,0,0,null,2,"potential bp",null,null,72]
[1120.19836639353,991.081997341579,0,262173.1875,264247.40625,329058.3125,275691.1875,217923.375,191449.03125,228663.96875,209481.90625,281295.625,0,0,null,2,"potential bp",null,null,73]
[128.978092143276,991.398335774739,0,328091.375,277183.5625,313299.71875,213896.90625,312502.59375,292577.96875,323185.46875,258187.625,319472.875,0,0,null,2,"fragment?",null,null,74]
[390.277103232021,992.558209228515,123789.203125,259483.671875,297370,273697.34375,325213.4375,268817.0625,277416.75,250392.453125,282816.875,307587.84375,0,0,"CONTAMINANTDB_0148",2,"potential bp",null,null,75]
[731.34895942476,991.081773546007,0,235269.671875,255285.140625,253334.234375,200910.1875,244145.59375,210423.546875,206394.125,297868.65625,225206.015625,0,0,null,2,"5-mer|C13 isotope #1",null,null,76]
[130.039608027961,991.987109375,64428.28515625,173768.46875,191901.453125,194428.59375,149102.390625,211806.484375,224032.8125,142945.15625,171682.90625,191574.3125,0,0,null,2,"minus nh3|N15 isotope #1",null,null,77]
[136.038466261184,571.363181374289,{"v":145343232,"d":"1.45E+08"},{"v":150541792,"d":"1.51E+08"},{"v":140481184,"d":"1.40E+08"},{"v":141660144,"d":"1.42E+08"},{"v":130413328,"d":"1.30E+08"},{"v":134490832,"d":"1.34E+08"},{"v":139381648,"d":"1.39E+08"},{"v":145438864,"d":"1.45E+08"},{"v":142225712,"d":"1.42E+08"},{"v":133839208,"d":"1.34E+08"},0,152437.296875,null,3,"bp",null,1,78]
[272.077156572489,571.998797607421,{"v":24520282,"d":"2.45E+07"},{"v":27126970,"d":"2.71E+07"},{"v":23872404,"d":"2.39E+07"},{"v":23610032,"d":"2.36E+07"},{"v":22112870,"d":"2.21E+07"},{"v":21744146,"d":"2.17E+07"},{"v":23322520,"d":"2.33E+07"},{"v":24760966,"d":"2.48E+07"},{"v":23448304,"d":"2.34E+07"},{"v":23015070,"d":"2.30E+07"},0,0,null,3,"2-mer",null,null,79]
[137.041661285694,572.283502197265,9117857,9524483,9016274,8918117,8075724,8367188,9029662,9139799,9042069,8347132.5,0,0,null,3,"bp|C13 isotope #1",null,null,80]
[297.089679793872,568.288195800781,2197101.25,2002171.875,4061146,2836037.5,3210898,2705784,2400830.75,2460557.25,2542759,3597676,0,0,null,3,"potential bp",null,null,81]
[273.080213683186,571.998797607421,2745285.25,3142121.25,2665794,2580950,2599966.75,2427441.75,2610103,2723079.75,2537211,2770317.25,0,0,null,3,"2-mer|C13 isotope #1",null,null,82]
[137.035425031549,572.425396728515,2236567,2295714.5,2327379.75,2246346.25,2182783.25,2170125,2237283.75,2427040.75,2202294,2147261.75,0,0,null,3,"bp|N15 isotope #1",null,null,83]
[136.108248158473,571.85659790039,1421122.75,887962.5,299395.71875,1191395.625,439621.625,1353705.5,1332090.375,1358709.875,1099125.125,1027157.75,0,0,null,3,"potential bp",null,null,84]
[109.027579020465,572.425799560546,892577.1875,986215.25,806926,825382.0625,718697.125,719801.875,791264.9375,834037.1875,842479.125,871846.25,0,0,null,3,"HCN (nitrile compounds)",null,null,85]
[135.968714043281,571.856506347656,832979.5625,654811.3125,320945.46875,697596.5625,190525.09375,829261.25,792815.75,822752.125,734205.5,639479.125,0,0,null,3,"fragment?",null,null,86]
[136.042125416419,571.429693603515,828473.5,637676.0625,821724.6875,634979.8125,609815.4375,557932.6875,655854.9375,638434.75,641210.875,646947.375,0,0,null,3,"centroid artefact",null,null,87]
[118.027928827378,571.571594238281,721912.125,780859.8125,647928.25,671068.8125,652088.125,660342.6875,665277,636522,662828.75,681716.5,0,0,null,3,"minus h2o",null,null,88]
[136.043418218059,571.856195068359,325465.75,387176.84375,291675.25,499102.9375,293730.71875,467761.1875,517021.8125,556420.75,592854.875,536963.0625,0,0,null,3,"centroid artefact",null,null,89]
[298.092997096783,568.430493164062,290397.9375,206804.5625,476309.8125,328394.0625,368841.9375,324085.40625,302809.53125,270520.65625,273232.5,407329.6875,0,0,null,3,"potential bp|C13 isotope #1",null,null,90]
[138.042777658881,571.694747924804,475476.1875,386359.625,408738.4375,442221.84375,377819.84375,389588.53125,403313.40625,452334.09375,346396.5625,419911.5,157561.828125,166278.90625,null,3,"136.03+H2",null,null,91]
[408.115684446669,571.999102783203,459127.78125,434458,390167.875,294117,234304.4375,302184.09375,319694.84375,328561.03125,304520.09375,269370.28125,0,0,null,3,"3-mer",null,null,92]
[136.032588001512,571.85650024414,383589.84375,408151.125,276223.8125,446860.90625,328629.96875,339273.125,365758.84375,452174.09375,425729.09375,374479.6875,0,0,null,3,"centroid artefact",null,null,93]
[136.031326493069,571.143896484375,266692.78125,360903.8125,253584.75,222801.3125,250812.265625,263172.1875,256582.390625,253154.796875,230314.375,229030.59375,0,0,null,3,"centroid artefact",null,null,94]
[136.030131801501,573.707116699218,224660.03125,231509.953125,244299.171875,223136.0625,198407.203125,214986.421875,201966.25,215304.75,188471.21875,203182.1875,0,0,null,3,"centroid artefact",null,null,95]
[136.027762660929,574.135705566406,118844.796875,143659.359375,183933.46875,137028.5625,188182.171875,147542.53125,158009.859375,217783.078125,163959.9375,188651.1875,0,0,null,3,"138.04-H2",null,null,96]
[93.0326574120833,572.141400146484,163830.46875,174622.125,215349.734375,170685.8125,184810.640625,156695.328125,151669.40625,130095.8984375,148904.65625,150161.765625,0,0,null,3,"CONH",null,null,97]
[136.028889665009,572.365227593315,195593.125,151187.484375,168039.140625,175251.40625,122745.8125,157619.09375,201040.984375,164643.21875,120959.6796875,0,0,0,null,3,"centroid artefact",null,null,98]
[299.085562690573,569.571301269531,103122.53125,100923.2578125,172901.875,127216.1015625,134075.5625,111060.6875,103860.9765625,79264.265625,145442.203125,141179.96875,0,0,null,3,"potential bp|S34 isotope #1",null,null,99]
[138.038677994512,572.425299072265,136680.5625,119748.2109375,161103.28125,133160.515625,150540.046875,140019.75,165625.09375,148492.421875,127717.8359375,164691.140625,0,0,null,3,"potential bp",null,null,100]
[117.078923091026,838.401830037434,{"v":117086656,"d":"1.17E+08"},{"v":112886528,"d":"1.13E+08"},{"v":112093192,"d":"1.12E+08"},{"v":116719328,"d":"1.17E+08"},{"v":104456016,"d":"1.04E+08"},{"v":106407216,"d":"1.06E+08"},{"v":126739496,"d":"1.27E+08"},{"v":120289184,"d":"1.20E+08"},{"v":122112784,"d":"1.22E+08"},{"v":114377816,"d":"1.14E+08"},302520.53125,344721.03125,null,4,"bp",null,1,101]
[181.073930560006,835.729095458984,{"v":84646768,"d":"8.46E+07"},{"v":78529920,"d":"7.85E+07"},{"v":72409864,"d":"7.24E+07"},{"v":72871240,"d":"7.29E+07"},{"v":68291056,"d":"6.83E+07"},{"v":71320816,"d":"7.13E+07"},{"v":80959816,"d":"8.10E+07"},{"v":77932128,"d":"7.79E+07"},{"v":82799056,"d":"8.28E+07"},{"v":79042088,"d":"7.90E+07"},0,0,null,4,"potential bp",null,null,102]
[164.04736994452,835.159295654296,9269523,8339813,7638841,7835130,7096927,7343194.5,8569967,8032788,8606705,8203707.5,0,0,null,4,"potential bp",null,null,103]
[182.077195131686,835.871600341796,8398859,8027655,7282545,7212498,6721882,7185629.5,8117927.5,7996283,8493251,8259929,0,0,null,4,"potential bp|C13 isotope #1",null,null,104]
[118.08217866552,838.289392089843,7620719,7365600,7284339.5,7334926.5,6859394,7005027.5,8172887.5,7994940,7980986,7104114,0,0,null,4,"bp|C13 isotope #1",null,null,105]
[167.058278454793,841.561303710937,7575740,4016373,3198758,4316609.5,3668951.5,3989693.5,3436327.25,3770578,3482769,3290321.5,0,0,null,4,"potential bp",null,null,106]
[135.068401935294,835.443896484375,3670278.25,3150513,2964632.5,3055226.5,2909882.25,3076636,3371399.75,3155811.5,3529464.75,3295220.25,0,0,null,4,"potential bp",null,null,107]
[117.134714941008,838.146893310546,1288419.25,1169370.75,953425.3125,1144094.5,261748.703125,1057490.25,1016080.0625,1014855.1875,1159124.625,1182126.875,0,0,null,4,"centroid artefact",null,null,108]
[165.050718054797,835.586303710937,893270.875,803570.1875,651314.125,780383.625,704718.75,675214.5625,746724.0625,740438.875,835868.9375,760641.125,0,0,null,4,"potential bp|C13 isotope #1",null,null,109]
[181.180766205795,835.586999511718,861699.875,729791.5625,583747.5,681024.125,203550.265625,619733.25,572967.4375,521481.28125,656026.3125,781313.6875,0,0,null,4,"potential bp",null,null,110]
[381.118980258644,833.309301757812,255553.4375,422043.21875,342332.09375,511504.6875,169488.328125,492306.03125,301375.78125,488866.40625,782339.25,387529.3125,0,0,null,4,"potential bp",null,null,111]
[117.023160934709,839.000299072265,769382,682655.3125,646489.75,645567.625,263916.28125,602028.375,578133.875,500708.65625,714677.75,648060.0625,0,0,null,4,"centroid artefact",null,null,112]
[72.0768474343915,838.289501953125,692476.75,700998,660791.25,696493.4375,611850.4375,646311.125,659954.75,735537.25,699227.375,707727.5625,0,0,null,4,"fragment?",null,null,113]
[119.083085908428,838.858099365234,693776.125,634259.1875,588767.5,668262.6875,595979.25,570249.8125,672141.25,731272.1875,692814.75,659109.6875,0,0,null,4,"bp|O18 isotope #1",null,null,114]
[118.075929875557,838.289794921875,528769.1875,437898.6875,436045.125,437499.40625,428475.46875,458571.78125,586610.375,562402.5625,551046.625,454477.125,0,0,null,4,"bp|N15 isotope #1",null,null,115]
[122.036735818449,835.444299316406,580516.1875,496816.6875,465223.46875,496192.46875,439297.84375,471360.09375,519341.75,500807.84375,543845.3125,474968.25,0,0,null,4,"potential bp",null,null,116]
[117.082438455142,838.004705810546,513520.4375,320716.9375,441150.46875,308097.34375,351465.46875,381512.8125,488832.53125,469897.5,544417.125,529542,0,0,null,4,"centroid artefact",null,null,117]
[180.967201177354,835.783447265625,537608.75,520994.28125,352431.5,453988.96875,0,413688.125,367643.84375,302455.78125,441673.4375,462056.0625,0,0,null,4,"potential bp",null,null,118]
[183.078072219058,836.156005859375,534719.4375,493103.25,446959.3125,416895.40625,435193.75,419926.71875,525184.5,517988.875,518291.65625,508557.90625,0,0,null,4,"potential bp|O18 isotope #1",null,null,119]
[147.08956360785,837.861413574218,307685.9375,112865.0703125,395868.03125,255010.296875,282671.3125,260792.28125,240483.203125,298935.375,258899.515625,261231.90625,0,0,null,4,"potential bp",null,null,120]
[117.213426759453,837.1501953125,324345.15625,211801.71875,117503.90625,201743.6875,197669.203125,233610.671875,144044.015625,159483.453125,350552.28125,346636.375,0,0,null,4,"potential bp",null,null,121]
[136.071761414375,836.440698242187,349378.25,277130.78125,219963.84375,229448.1875,246622.1875,214531.21875,297948.4375,246586.859375,257562.78125,302895.1875,0,0,null,4,"potential bp|C13 isotope #1",null,null,122]
[182.071033436655,836.012994384765,307805.71875,342629.46875,234507.84375,248230.078125,262715.78125,306929.03125,282404.375,332163.0625,277586.8125,263344.46875,0,0,null,4,"potential bp|N15 isotope #1",null,null,123]
[362.148013528317,835.586596679687,182341.71875,238654.6875,285267.1875,227302.84375,217881.203125,211944.6875,290613,240951.875,226723.96875,312530.5,0,0,null,4,"potential bp",null,null,124]
[118.084778501984,838.574499511718,255196.84375,259881.828125,254637.9375,287940.625,221741.25,237046.3125,276044.71875,278411.875,306056.6875,288856.15625,0,0,null,4,"potential bp",null,null,125]
[146.036812216108,836.013500976562,282364.3125,216399.234375,241094.171875,227816.15625,246858.453125,269784.84375,269720,228713.296875,289543.6875,277126.15625,0,0,null,4,"potential bp",null,null,126]
[119.085509710987,838.859405517578,152332.78125,210566.3125,174202.328125,202715.390625,159532.21875,183532.21875,202249.09375,219803.140625,225479.5625,165066.578125,0,0,null,4,"bp|C13 isotope #2",null,null,127]
[118.041690567781,835.159790039062,155428.765625,176380.09375,150542.1875,143660.171875,175342.234375,132697.625,143070.34375,170397,198524.140625,190365.25,0,0,null,4,"potential bp",null,null,128]
[165.078977027669,693.829602050781,{"v":94729320,"d":"9.47E+07"},{"v":81296400,"d":"8.13E+07"},{"v":89940592,"d":"8.99E+07"},{"v":102645000,"d":"1.03E+08"},{"v":93327352,"d":"9.33E+07"},{"v":100591232,"d":"1.01E+08"},{"v":97058960,"d":"9.71E+07"},{"v":95968136,"d":"9.60E+07"},{"v":97167072,"d":"9.72E+07"},{"v":81426240,"d":"8.14E+07"},0,0,null,5,"bp",null,1,129]
[119.073480723049,693.6873046875,{"v":14090034,"d":"1.41E+07"},{"v":11955015,"d":"1.20E+07"},{"v":13677331,"d":"1.37E+07"},{"v":15293824,"d":"1.53E+07"},{"v":13379682,"d":"1.34E+07"},{"v":15410327,"d":"1.54E+07"},{"v":14546674,"d":"1.45E+07"},{"v":13658441,"d":"1.37E+07"},{"v":15003679,"d":"1.50E+07"},{"v":11977511,"d":"1.20E+07"},0,0,null,5,"formic acid",null,null,130]
[166.082238183203,693.971997070312,{"v":10447045,"d":"1.04E+07"},8586407,9524290,{"v":10538939,"d":"1.05E+07"},9751916,{"v":10882426,"d":"1.09E+07"},{"v":10270268,"d":"1.03E+07"},{"v":10151675,"d":"1.02E+07"},{"v":10223163,"d":"1.02E+07"},8583578,0,0,null,5,"bp|C13 isotope #1",null,null,131]
[120.076815557104,693.687005615234,1246870.125,1095797.5,1210224.375,1226944.25,1205331.25,1294141.5,1246587.375,1286559,1317933.625,1073358.5,0,0,null,5,"formic acid|C13 isotope #1",null,null,132]
[833.593542196941,693.543395996093,477765.75,1124090,1119018.375,1165811.875,1033955.0625,1115965.5,1084819,1115559.875,978768.125,868652.625,0,0,null,5,"potential bp",null,null,133]
[785.593783263056,692.118695068359,324159.75,673110.5625,762676.75,885356.625,839401.5,783614.75,776925.5625,778304.1875,637607.875,533009.125,0,0,null,5,"potential bp",null,null,134]
[148.052461576444,692.830102539062,702195.4375,565348,673194.875,728193.0625,662021.3125,772083.75,732473.0625,666390.1875,695585.5625,607347.1875,0,0,null,5,"minus nh3",null,null,135]
[165.073849159777,694.399401855468,356817.53125,385924.9375,369806.46875,520209.3125,529088.625,581585.4375,376595.5,321265.59375,368192.09375,416242.90625,0,0,null,5,"centroid artefact",null,null,136]
[165.084350811883,693.177998860677,565315,0,314431.9375,396394.375,469682.75,329720.3125,378398.90625,380768.625,451227.5,401156.1875,0,0,null,5,"centroid artefact",null,null,137]
[102.046916572014,693.685693359375,331457.125,324058.1875,346993.6875,387016.125,342591.0625,404523.40625,397221.5,339060.1875,384694.71875,323987.21875,0,0,null,5,"fragment?",null,null,138]
[166.076269505446,694.256799316406,323554.15625,333368.28125,313320,330379.46875,324396.5625,379553.5,330228.8125,372114,319499.75,320803.40625,0,0,null,5,"bp|N15 isotope #1",null,null,139]
[330.158195808661,692.972998046875,241921.828125,209436.203125,271482.78125,315886.65625,244614.484375,254435.484375,279455.46875,210046.734375,303314.53125,212171.828125,0,0,null,5,"2-mer",null,null,140]
[130.041864523022,693.545703125,214111.140625,219741,207076.125,283153.6875,257204.546875,269718.125,261299.875,230866.578125,275439.5625,218817,0,0,null,5,"fragment?",null,null,141]
[164.923937873062,694.96919555664,135488.46875,257946.46875,260725.28125,128184.5859375,265627.21875,168887.4375,122641.2421875,195392.9375,256829.5625,208956.078125,0,0,null,5,"fragment?",null,null,142]
[535.387343364519,694.541192626953,245047.46875,230003.4375,250481.09375,225872.28125,219466.46875,216271.296875,223033.125,176283.46875,214865.96875,213600.5,0,0,null,5,"potential bp",null,null,143]
[106.041840855698,693.257696533203,232646.25,202186.109375,245573.890625,231270.78125,214140.78125,246228.78125,230870.71875,187241.953125,237271.625,197302.34375,0,0,null,5,"fragment?",null,null,144]
[555.356076143098,693.542596435546,201268.203125,186000.234375,180858.0625,182780.3125,192111.046875,180389.765625,204894.734375,162772.078125,206630.828125,192109.3125,0,0,null,5,"potential bp",null,null,145]
[147.068481446098,693.686706542968,103008.4609375,99885.296875,110883.2734375,99909.03125,100817.1953125,95517.875,126720.3671875,89124.359375,131750.421875,83135.046875,0,0,null,5,"minus h2o",null,null,146]
[89.0476356992527,924.658665974934,{"v":68010528,"d":"6.80E+07"},{"v":64717824,"d":"6.47E+07"},{"v":73878120,"d":"7.39E+07"},{"v":65179256,"d":"6.52E+07"},{"v":64691972,"d":"6.47E+07"},{"v":60651636,"d":"6.07E+07"},{"v":63938464,"d":"6.39E+07"},{"v":70757824,"d":"7.08E+07"},{"v":58576664,"d":"5.86E+07"},{"v":71053784,"d":"7.11E+07"},302912.46875,225355.34375,null,6,"bp",null,1,147]
[147.053164176819,924.364001464843,{"v":24408796,"d":"2.44E+07"},{"v":19656140,"d":"1.97E+07"},{"v":27548368,"d":"2.75E+07"},{"v":29120470,"d":"2.91E+07"},{"v":25050106,"d":"2.51E+07"},{"v":29487970,"d":"2.95E+07"},{"v":20959162,"d":"2.10E+07"},{"v":25327270,"d":"2.53E+07"},{"v":16737303,"d":"1.67E+07"},{"v":19037300,"d":"1.90E+07"},0,0,null,6,"+/-CO2CH2",null,null,148]
[129.042588174002,923.964821555397,2895322,2128177.5,3221547.5,3213796,2928798.25,3255454.25,2406476.75,3144995.75,1882317.875,2138047,46031.5234375,0,null,6,"potential bp",null,null,149]
[90.0509248521917,922.940600585937,2844206.75,2767456.5,3152155.25,2480375.5,2614512,2471427.5,2513721.5,2786034.25,2275726.75,2858389.75,0,0,null,6,"bp|C13 isotope #1",null,null,150]
[148.056478571078,924.789697265625,1416140.875,1139956,1395286.875,1557484.125,1393585.625,1666825,1133679.125,1449932.75,918631.1875,1022389.6875,0,0,null,6,"+/-CO2CH2|C13 isotope #1",null,null,151]
[101.047628962848,925.960169474283,719075.875,573285.75,809123.875,882167.25,721130.5625,896053.9375,634194.5,787106.3125,562417.375,875488.0625,93869.6015625,62061.7109375,"CONTAMINANTDB_0020",6,"potential bp",null,null,152]
[89.0847754404462,923.344665527343,802757.1875,692243.875,709808.5,600190.125,0,570639.8125,675887.75,680725.6875,350743.53125,654032.125,0,0,null,6,"centroid artefact",null,null,153]
[83.0370924769155,924.298416137695,433066.96875,493868.34375,550992.1875,684049.6875,530993.4375,727678.1875,491294.40625,623952.5625,497263.25,498661.34375,186590.703125,116028.03125,null,6,"fragment?",null,null,154]
[91.0518417454869,922.940002441406,344350.375,371730,420287.96875,377831.9375,361810.8125,324601.71875,373254.15625,389207.78125,295645.375,376994.375,0,0,null,6,"bp|O18 isotope #1",null,null,155]
[89.0104958207014,922.870001898871,414478.5,395082.9375,412439.46875,354447.9375,0,327991.96875,405972.15625,398551,203384.46875,354655.53125,0,0,null,6,"centroid artefact",null,null,156]
[90.0446080614049,923.082794189453,294320.03125,295356.21875,350168.84375,281481.4375,263523.1875,221164.265625,280164.0625,309801.78125,244865.21875,274859.90625,0,0,null,6,"bp|N15 isotope #1",null,null,157]
[130.074206759138,921.943206787109,270438.875,147178.9375,180655.9375,170194.078125,161067.75,110784.4921875,146267.53125,198371.703125,142025.5625,164940.421875,0,0,null,6,"2M+ACN+H",null,null,158]
[149.057421429224,924.646905517578,188487.984375,143246.390625,226898.625,256540.921875,228489.796875,232773.4375,197893.09375,202696.3125,129501.8203125,129171.6796875,0,0,null,6,"+/-CO2CH2|O18 isotope #1",null,null,159]
[149.051043419733,785.778088378906,{"v":65891576,"d":"6.59E+07"},{"v":62041044,"d":"6.20E+07"},{"v":63035704,"d":"6.30E+07"},{"v":66006228,"d":"6.60E+07"},{"v":56271116,"d":"5.63E+07"},{"v":58624432,"d":"5.86E+07"},{"v":69196712,"d":"6.92E+07"},{"v":61252944,"d":"6.13E+07"},{"v":64027612,"d":"6.40E+07"},{"v":63099756,"d":"6.31E+07"},0,0,null,7,"bp",null,1,160]
[132.024486211494,785.491888427734,9273127,8454082,8418638,8748332,7387168,7580254,9532348,8088166.5,8900911,8397751,0,0,null,7,"minus nh3",null,null,161]
[103.045529497177,785.635290527343,4513992.5,4201089.5,4332357.5,4174067.75,3731518.75,3825037,4787372.5,4218455.5,4205602.5,4319394,0,0,null,7,"formic acid",null,null,162]
[150.054322700901,785.920794677734,3819398.25,3474529,3645376,3478353.25,3291830,3372751,3815371,3612291.25,3826462.25,3679422.25,0,0,null,7,"bp|C13 isotope #1",null,null,163]
[151.046766659085,785.634588623046,3315382.75,3241110.25,3239429.25,3286014.5,2855138.5,2975322.75,3486012,3332985.25,3312672.5,3134913,0,0,null,7,"potential bp|N15 isotope #1",null,null,164]
[203.115855439167,780.35630493164,947776.5625,1021911.375,1279142.875,976342.4375,901508.6875,922419.75,1185152.375,1586338.375,532304.1875,1446369.5,0,0,null,7,"potential bp",null,null,165]
[165.045989404929,786.632696533203,176471.046875,483457.375,270137.96875,522011.25,365423.5,543430.25,443175,460278.6875,583310.8125,549517.375,0,0,null,7,"oxidation/reduction",null,null,166]
[150.050282786928,785.20859375,516554.15625,530993.25,527822.3125,539944.25,488509.84375,542860.375,569151.9375,528658.8125,547739.375,523470.8125,0,0,null,7,"potential bp",null,null,167]
[133.027821720812,785.492889404296,469996.03125,449442.125,422326.28125,452572.03125,408017.34375,451748.125,520851.34375,427007.125,454432.59375,427544.75,0,0,null,7,"minus nh3|C13 isotope #1",null,null,168]
[101.047642970624,786.421991984049,436684.6875,448184.375,466219.625,454132.5625,401625.625,425157.21875,498037.1875,480520.5,487019.25,449178.4375,83671.6328125,60251.7734375,"CONTAMINANTDB_0020",7,"fragment?",null,null,169]
[134.020281822827,785.778692626953,462003.375,391780.21875,397485.75,374817,356717.09375,394918.5,409610.34375,363186.15625,396014.46875,376293.65625,0,0,null,7,"minus nh3|S34 isotope #1",null,null,170]
[151.055356200499,785.20698852539,308541.84375,284981.75,323093.1875,326756.875,235835.359375,226682.984375,281139.65625,263853.84375,310353.6875,301240.4375,0,0,null,7,"bp|O18 isotope #1",null,null,171]
[149.045469182291,785.064697265625,160841.84375,132745.125,206098.21875,224816.4375,213830.921875,234777.484375,236604.96875,209424.53125,176402.078125,172200.15625,0,0,null,7,"centroid artefact",null,null,172]
[202.131806305777,786.633807373046,164667.109375,176894.40625,225912.5625,176347.921875,212795.359375,173379.859375,159293.203125,199725.0625,197918.375,199967.203125,0,0,null,7,"potential bp",null,null,173]
[104.048869280764,785.065789794921,212304.328125,163087.75,169289.09375,144288.96875,165865.9375,181522.875,194918.15625,170021.796875,176765.71875,155386.453125,0,0,null,7,"formic acid|C13 isotope #1",null,null,174]
[152.050133376526,785.06460571289,169554.5625,157007.03125,155980.078125,195067.015625,170609.78125,171880.125,159600.53125,152065.484375,203709.171875,180546.96875,0,0,null,7,"halogen (F) exchange (hydroxy)|C13 isotope #1",null,null,175]
[105.041328275471,785.920599365234,187269.234375,163545.4375,171116.34375,153002.953125,133183.953125,151573.28125,171564.625,190592.40625,165217.015625,191768.984375,0,0,null,7,"formic acid|S34 isotope #1",null,null,176]
[149.044189479207,785.495890299479,122547.015625,165366.96875,155715.359375,146901.828125,94494.3828125,0,131452.21875,148693.84375,143337.046875,128830.2734375,0,0,null,7,"centroid artefact",null,null,177]
[298.102472666395,783.910664876302,116393.796875,122591.75,116872.375,132249.8125,115037.859375,0,108416.9921875,111311.3984375,99734.078125,99793.40625,0,0,null,7,"2-mer",null,null,178]
[115.063296588114,885.215087890625,{"v":52928572,"d":"5.29E+07"},{"v":49512368,"d":"4.95E+07"},{"v":55983332,"d":"5.60E+07"},{"v":51917900,"d":"5.19E+07"},{"v":48182820,"d":"4.82E+07"},{"v":51937260,"d":"5.19E+07"},{"v":50682728,"d":"5.07E+07"},{"v":56468432,"d":"5.65E+07"},{"v":47113516,"d":"4.71E+07"},{"v":50073652,"d":"5.01E+07"},172642.03125,186220.15625,null,8,"bp",null,1,179]
[188.116157375175,888.884509277343,6040149.5,6768417.5,9775474,6904873.5,7987361.5,6368810,6036531,8076234.5,5360023.5,6759974.5,0,0,null,8,"potential bp",null,null,180]
[116.066580083839,885.467602539062,3218482.75,2983326,3414347.25,3181272.75,2969568.5,3181976.5,3217185.25,3592879.5,2860483,3032817,0,0,null,8,"bp|C13 isotope #1",null,null,181]
[189.119491007974,888.742706298828,494582.09375,654357.75,838379,518760.4375,677037.875,579702.6875,545604.1875,658065.375,458796.59375,574441.0625,0,0,null,8,"potential bp|C13 isotope #1",null,null,182]
[137.047681562895,885.323706054687,794053.125,824675,705797.625,508042.65625,537738.1875,456392.125,583223.875,584288.25,618628.4375,637063.875,0,0,null,8,"potential bp",null,null,183]
[115.117654384416,886.037109375,573833.5,429123.09375,291120.96875,424190.25,89751.0546875,419844.375,535447.75,369231.15625,255448.796875,397186.1875,0,0,null,8,"centroid artefact",null,null,184]
[230.126798630158,885.325103759765,407095.21875,485638.46875,511440.40625,500774.96875,405048.59375,535089.6875,492469.3125,548495.625,496981.6875,446929.5625,0,0,null,8,"2-mer",null,null,185]
[117.06750569019,885.609802246093,254111.375,211426.5625,264389.25,240152.921875,203722.9375,243770.46875,271279.25,306986.9375,255952.953125,259606.515625,0,0,null,8,"bp|O18 isotope #1",null,null,186]
[125.084063459676,889.027709960937,168850.75,133906.046875,251955.9375,180648.90625,220910.359375,154916.671875,138831.1875,197403.046875,150723.3125,185871.109375,0,0,null,8,"potential bp",null,null,187]
[116.06028639746,885.609307861328,229868.53125,233844.890625,211351.984375,207138.296875,179997.1875,211583.65625,169398.53125,200880.015625,166151.46875,248534.65625,0,0,null,8,"bp|N15 isotope #1",null,null,188]
[103.063277096464,883.614398193359,168068.953125,125779.171875,190111.09375,150536.90625,175262.046875,155434.90625,167483.328125,160377.203125,165678.578125,150610.5,0,0,null,8,"fragment?",null,null,189]
[201.172932829051,859.948693847656,{"v":34592544,"d":"3.46E+07"},{"v":34151636,"d":"3.42E+07"},{"v":52111796,"d":"5.21E+07"},{"v":35947128,"d":"3.59E+07"},{"v":55407708,"d":"5.54E+07"},{"v":47658492,"d":"4.77E+07"},{"v":44924720,"d":"4.49E+07"},{"v":44662244,"d":"4.47E+07"},{"v":43658308,"d":"4.37E+07"},{"v":23854372,"d":"2.39E+07"},0,0,null,9,"bp",null,1,190]
[202.176227775093,859.805895996093,4207592.5,3984723.75,6294813.5,4505238.5,6653789,5785010,5474366,5518997,5164087.5,2793352.25,0,0,null,9,"bp|C13 isotope #1",null,null,191]
[101.084025568659,860.61457824707,401020.5,450619.84375,603781.875,484695.625,656006.9375,599118.5625,560172.125,563429.3125,559050.5,399387.8125,161724.75,177475.921875,null,9,"fragment?",null,null,192]
[203.179962993251,859.80650024414,179515.125,180655.78125,286621.96875,210557.765625,359023.84375,239751.53125,253075.09375,217505.84375,263167.21875,136793.859375,0,0,null,9,"bp|C13 isotope #2",null,null,193]
[240.147557407295,854.100695800781,145520.4375,183953.59375,269693.59375,183033.28125,166902.328125,182436.265625,158564.078125,177742.578125,104875.109375,161742.828125,0,0,null,9,"potential bp",null,null,194]
[202.170476397761,860.5913772583,153937.203125,0,187640.875,0,213739.015625,215630.421875,212555.96875,201459.359375,180045.203125,92190.046875,0,0,null,9,"bp|N15 isotope #1",null,null,195]
[281.272053309377,291.502494812011,{"v":53629840,"d":"5.36E+07"},{"v":43351236,"d":"4.34E+07"},{"v":38023456,"d":"3.80E+07"},{"v":42745264,"d":"4.27E+07"},{"v":44187204,"d":"4.42E+07"},{"v":32479644,"d":"3.25E+07"},{"v":48236416,"d":"4.82E+07"},{"v":48386272,"d":"4.84E+07"},{"v":44054256,"d":"4.41E+07"},{"v":37307604,"d":"3.73E+07"},122918.6015625,100925.109375,"CONTAMINANTDB_0100",10,"bp",null,1,196]
[282.275328480869,292.375695800781,{"v":10696869,"d":"1.07E+07"},8539585,7416316.5,8400741,8892343,6300801,9577201,9234843,8783281,7434124,0,0,null,10,"284.29-H2",null,null,197]
[279.256579943901,293.089297485351,6421270.5,4448559,4100814.75,4844704.5,4814723,3638450.5,5316132,4797695,5102850,4179434.5,0,0,null,10,"double bond",null,null,198]
[255.256424320437,293.231097412109,5698091.5,4443787,3589249.5,4395241,4007865.25,3351607.25,4649227,5232622.5,4289360,3721657.25,0,0,null,10,"253.24+H2",null,null,199]
[253.240783300969,294.7958984375,4704364,2775962.25,2718498.25,3250567,3450501,2692628.5,3994280.5,3134427.75,3489960.25,2533044,0,0,null,10,"255.26-H2",null,null,200]
[283.287532164698,291.089596557617,1976444,2104303,1432297.125,1692790,1640694,1236313.625,1742226,2328355.25,1579553.25,1291489.25,0,0,"CONTAMINANTDB_0102",10,"double bond",null,null,201]
[280.259843752025,293.231698608398,1233253.125,756406.625,784622.4375,867773.125,928491.875,648632.5,1001695.4375,847467,950834.3125,760137.9375,0,0,null,10,"282.28-H2",null,null,202]
[562.544161156537,291.660098266601,1046941.0625,721484.5625,584478.1875,727887.8125,728719.0625,449561.3125,964651.375,379700.59375,787954.25,421353.25,0,0,null,10,"2-mer",null,null,203]
[267.25644382659,293.799798583984,1046885.25,683497.4375,655160,812370.5,741923.8125,615824.6875,866613.9375,741921.3125,737728.8125,563244.25,0,0,null,10,"269.27-H2",null,null,204]
[262.229898046928,293.087896728515,1018954.25,585327.75,619350.0625,718990.25,684506.25,551279.1875,793408.3125,670465.1875,703487.5,564299,0,0,null,10,"264.25-H2",null,null,205]
[646.451640645666,296.502700805664,1016378.6875,688274.5,717862.4375,573622.3125,720015.625,438384,813033.8125,691543.0625,652053.8125,928134.25,0,0,null,10,"potential bp",null,null,206]
[256.259742369553,293.231097412109,957489,777388.5,620940.5,737314.75,712691.6875,596696,756029.75,905649.5625,720409.3125,623390.5625,0,0,null,10,"254.24+H2",null,null,207]
[269.272110895349,292.804397583007,923287.3125,818551,580825.4375,659205.6875,631720.4375,492488.03125,687473.25,824128.75,729347.3125,494918.96875,0,0,null,10,"267.26+H2",null,null,208]
[283.278648634794,292.232995605468,908095.1875,723837.3125,639094.75,756650.8125,720223.75,545818.25,814191.0625,752445.0625,736555.1875,623062.5625,0,0,null,10,"284.29-H2|C13 isotope #1",null,null,209]
[254.24411923226,294.938500976562,837528.5,430075.5,455817.625,545470.625,579468.5,443009.0625,692380.125,515217.84375,578787.0625,457516.625,0,0,null,10,"256.26-H2",null,null,210]
[264.245554301296,291.804196166992,797281.25,604774.3125,529021.5,621465,597421.0625,473031.15625,633580.625,696639.8125,649721.5,520067.15625,0,0,null,10,"262.23+H2",null,null,211]
[309.303361378,290.092303466796,669499.125,721449.4375,499031.0625,626847.8125,575241.125,389780.5625,660188.5,702239.5,620426.375,482832.1875,0,0,null,10,"307.29+H2",null,null,212]
[284.290866545075,291.661697387695,378859.5625,428284.5,281133.65625,294701.375,301290.9375,204737.046875,352143.6875,462185.40625,326372.3125,228257.3125,0,0,null,10,"282.28+H2",null,null,213]
[244.219280107592,293.372796630859,386720,242399.5,220805.875,243525.796875,316848.5625,215604.296875,379247.40625,274847.4375,245254.90625,255603.4375,0,0,null,10,"246.23-H2",null,null,214]
[295.287687488523,291.376095581054,354894.875,281032.15625,216163.375,263653.53125,306261.34375,199812.578125,293800.15625,278748.375,265842.1875,174569.03125,0,0,null,10,"methylation (-H2O)",null,null,215]
[246.234950167617,291.946997070312,324458.84375,203122,165389.515625,205767.875,195708.296875,156029.15625,255005.65625,293196.21875,238337.21875,179472.078125,0,0,null,10,"244.22+H2",null,null,216]
[204.078752024912,292.346585591634,254300.125,122881.9453125,295007.40625,220149.890625,271333.46875,224969.46875,256535.9375,232361.046875,207569.71875,167661.5,87311.2578125,80066.046875,null,10,"fragment?",null,null,217]
[307.287693658984,290.519100952148,185736.328125,186097.6875,116830.765625,122285.6640625,170181,106271.9453125,213407.296875,158931.484375,159520.5,117778.34375,0,0,null,10,"309.30-H2",null,null,218]
[702.567563695248,493.156992594401,0,{"v":44626904,"d":"4.46E+07"},{"v":47737212,"d":"4.77E+07"},{"v":41527336,"d":"4.15E+07"},{"v":43597604,"d":"4.36E+07"},{"v":46227016,"d":"4.62E+07"},{"v":45796516,"d":"4.58E+07"},{"v":48297376,"d":"4.83E+07"},{"v":41651416,"d":"4.17E+07"},{"v":48943760,"d":"4.89E+07"},0,0,null,11,"bp",null,1,219]
[703.570822390365,493.156992594401,0,{"v":19410716,"d":"1.94E+07"},{"v":21663124,"d":"2.17E+07"},{"v":18159142,"d":"1.82E+07"},{"v":19337456,"d":"1.93E+07"},{"v":19969056,"d":"2.00E+07"},{"v":20059356,"d":"2.01E+07"},{"v":21521510,"d":"2.15E+07"},{"v":18151742,"d":"1.82E+07"},{"v":21769778,"d":"2.18E+07"},0,0,null,11,"701.56+H2",null,null,220]
[716.582858783012,488.711666531032,0,6759060,7518351,6379439.5,6661307.5,6712697.5,6852543,7551574,6094603.5,7236575,0,0,null,11,"methylation (-H2O)",null,null,221]
[704.575473331378,494.744550916883,0,4625289.5,4813879,3780437.25,3616258.75,5053873,5021885,5034679,4179934.25,4952708,0,0,null,11,"701.56+H2|C13 isotope #1",null,null,222]
[717.586266813851,489.188446044921,0,3045376,3396358,2752647.75,2849274.25,3124314.75,3148484.5,3492209.5,2739623.25,3188744.75,0,0,null,11,"methylation (-H2O)|C13 isotope #1",null,null,223]
[688.55232495381,498.873335096571,0,2514108.5,2730551.75,2300399.75,2345313,2599990.5,2715335.25,2840311.5,2505869.5,2970025,0,0,null,11,"methylation (-H2O)",null,null,224]
[676.552567667454,491.094333224826,0,1696196.5,2779602.75,2571242.75,2266835.25,2250647,2087515.75,1571424.875,1801955.75,1234284.875,0,0,null,11,"fragment?",null,null,225]
[342.27876968363,493.952219645182,0,1416270.875,1326617.5,1297784.125,1139106.5,1434589.25,1241126.375,1251749.625,1178355.25,1146582.25,0,0,null,11,"fragment?",null,null,226]
[689.555673105482,498.715111626519,0,1065953.75,1217416.25,982204.125,1039244.25,1084635.625,1181211.375,1154261.125,962795.1875,1297363.625,0,0,null,11,"methylation (-H2O)|C13 isotope #1",null,null,227]
[677.556145019561,491.252665201822,0,629067.8125,1170333.125,1030164.5625,902234.875,962630,969479.3125,672791.125,705592.75,580128.5625,0,0,null,11,"fragment?|C13 isotope #1",null,null,228]
[700.552504303747,494.11043633355,0,953189.9375,969529.6875,768909.8125,850269.1875,876031.625,984559.75,1021864.875,896455.375,1113788.125,0,0,null,11,"double bond",null,null,229]
[734.593612077305,499.827114529079,0,608241.9375,679667.8125,517897,629627.25,618757.9375,649602.9375,643510.9375,610336.875,641469.8125,0,0,null,11,"methanol",null,null,230]
[342.780384204729,492.205997043185,0,554807.6875,629551.25,498305.125,485959.71875,618733.375,569873.3125,533815.5,479759.21875,541426.5625,0,0,null,11,"fragment?",null,null,231]
[701.555993404442,495.381334092881,0,400122.96875,433888.875,370700.0625,360363.875,388665.375,487221.5,433754.5,391695.625,485237.5,0,0,null,11,"703.57-H2",null,null,232]
[359.355321739719,500.825299072265,256104.03125,236063.171875,288862.875,395795.9375,426606.3125,378887.875,348713.09375,407342.5625,275139.09375,304441.71875,0,0,null,11,"fragment?",null,null,233]
[735.597060650278,500.620554606119,0,279971.6875,354056.5,255917.4375,257804.984375,257196.890625,280775,284953.4375,248810.734375,270698.3125,0,0,null,11,"methanol|C13 isotope #1",null,null,234]
[351.284025251258,492.682996961805,0,229417.484375,220415.234375,283039.1875,212346.203125,292033.6875,255405.4375,219036.890625,212346.609375,216625.5,0,0,null,11,"multi-charged (2)",null,null,235]
[748.609542702067,494.110656738281,0,272608.3125,288645.75,255366.171875,262843.5,257570.578125,271837.3125,260952.890625,221062.75,229864.8125,0,0,null,11,"potential bp",null,null,236]
[678.558907610574,491.251888699001,0,172930.4375,258407.421875,247536.65625,229420.71875,207804.109375,207481.65625,146207.015625,154077.984375,117108.9453125,0,0,null,11,"fragment?|C13 isotope #2",null,null,237]
[183.066089357289,495.378445095486,0,200674.5,200804.140625,216116.46875,193395.21875,233004.1875,217500.1875,217763.515625,198445.0625,201650.234375,0,0,null,11,"fragment?",null,null,238]
[350.530494821344,494.269771999782,0,103543.6171875,162577.234375,115998.734375,129470.5546875,120885.34375,129022.3671875,156558.625,101801.5078125,154434.875,0,0,null,11,"fragment?",null,null,239]
[749.612714223561,496.333333333333,0,125508.9140625,153102.25,133874.953125,113954.46875,100637.53125,115854.5234375,112776.015625,97454.96875,116777.9375,0,0,null,11,"potential bp|C13 isotope #1",null,null,240]
[350.781430569518,493.317328559027,0,93586.46875,116888.2734375,99063.2578125,96876.6015625,112358.328125,114297.4453125,129579.8125,82507.3125,135690.46875,0,0,null,11,"fragment?",null,null,241]
[155.232122122397,494.109334309895,0,57905.00390625,79770.40625,61583.39453125,82684.5546875,78786.8828125,71612.5234375,99950.21875,60561.84375,89604.9765625,0,0,null,11,"fragment?",null,null,242]
[386.185939457127,302.803331163194,{"v":13863848,"d":"1.39E+07"},{"v":19448548,"d":"1.94E+07"},{"v":37787068,"d":"3.78E+07"},{"v":24514862,"d":"2.45E+07"},{"v":30130542,"d":"3.01E+07"},{"v":23259880,"d":"2.33E+07"},{"v":46750672,"d":"4.68E+07"},0,6679974,5884617.5,0,0,null,12,"bp",null,1,243]
[403.212589681082,299.621379852294,6927996,0,{"v":17632822,"d":"1.76E+07"},{"v":12517488,"d":"1.25E+07"},{"v":12915330,"d":"1.29E+07"},{"v":11378967,"d":"1.14E+07"},{"v":21850606,"d":"2.19E+07"},0,9091566,6383352,0,0,null,12,"2M+NH3",null,null,244]
[789.399096662821,298.99771118164,0,0,8236851.5,3674763.25,4597300,2986751,{"v":13578709,"d":"1.36E+07"},0,2353039.5,518613.53125,0,0,null,12,"potential bp",null,null,245]
[387.189359791527,299.213302612304,2947473.75,3984502.25,7898950,5127238,6489315.5,4911823,9588508,5020023,4515806,2736729,0,0,null,12,"bp|C13 isotope #1",null,null,246]
[790.402589775459,299.982857840401,426645.84375,0,3539464,1576115.125,2013310.375,1258163.75,5538444,0,900835.875,0,0,0,null,12,"potential bp|C13 isotope #1",null,null,247]
[404.215959350771,299.799755096435,1336759.625,0,3610956.5,2561673.25,2735662.5,2322870,4384649,0,1933414.25,1327421.25,0,0,null,12,"2M+NH3|C13 isotope #1",null,null,248]
[667.458389840179,298.374126434326,788144.5,0,1608234.5,1269855.875,1462107,843680.4375,2697581.25,0,1029612.375,335283.21875,0,0,null,12,"665.44+H2",null,null,249]
[404.215931134294,308.003002166748,844692.375,0,2241735.5,1423694.625,1652931.625,1354570.125,2545517.75,0,931732.3125,649243.25,0,0,null,12,"2M+NH3|C13 isotope #1",null,null,250]
[791.405781338864,299.977504730224,117053.171875,0,872459.9375,430431.625,449000.90625,315786.21875,1390929.875,0,275183.53125,117993.078125,0,0,null,12,"potential bp|C13 isotope #2",null,null,251]
[819.423749733857,298.908748626709,489763,0,1094095.625,510830.90625,1134616.625,754459.1875,1184866.75,0,983673.875,436220.84375,0,0,null,12,"potential bp",null,null,252]
[388.191899592653,300.107221815321,314786.46875,489158.15625,986135.1875,634786.4375,757100.75,542912.5625,1131703.75,0,511145.59375,309848.40625,0,0,null,12,"bp|C13 isotope #2",null,null,253]
[668.462122840169,297.126750946044,387010.75,0,653041.9375,411410,600346.25,335923.9375,1069281.25,0,409573.40625,157093.703125,0,0,null,12,"665.44+H2|C13 isotope #1",null,null,254]
[665.442546135224,297.744284493582,219058.5625,0,319493.96875,265380.03125,295729.65625,181350.046875,541466.4375,0,215782.21875,0,0,0,null,12,"667.46-H2",null,null,255]
[408.167808939474,301.776901245117,244679.6875,252192.125,433445.03125,388654.84375,285256.5,253937.765625,529470.5625,164642.328125,229581.90625,144140.53125,0,0,null,12,"2M+Na",null,null,256]
[405.218573860105,300.157005310058,136684.03125,0,435860.71875,316178.28125,317440.125,234303.15625,523330.625,0,225107.53125,135911.796875,0,0,null,12,"2M+NH3|C13 isotope #2",null,null,257]
[330.123515941801,299.213900756835,109001.09375,160328.515625,423140.25,243505.484375,306550.03125,200512.25,489282.1875,298622.90625,257095.859375,138675.140625,0,0,null,12,"butylation",null,null,258]
[924.701319778861,301.207400512695,95122.8203125,302195.75,318296.6875,314508,223067.84375,255176.5,420675.75,293064.3125,133875.765625,113187.7265625,0,0,null,12,"potential bp",null,null,259]
[191.152183186726,828.606604003906,{"v":30899670,"d":"3.09E+07"},{"v":35682972,"d":"3.57E+07"},{"v":41870692,"d":"4.19E+07"},{"v":41366304,"d":"4.14E+07"},{"v":36294696,"d":"3.63E+07"},{"v":38673636,"d":"3.87E+07"},{"v":46416724,"d":"4.64E+07"},{"v":39314328,"d":"3.93E+07"},{"v":42997172,"d":"4.30E+07"},{"v":42884980,"d":"4.29E+07"},0,0,null,13,"bp",null,1,260]
[192.155507850389,828.321905517578,3129362.25,3676373.25,4242496,4025039.25,3683887.25,3848062.75,4457732.5,3992577.75,4294249.5,4409742,0,0,null,13,"bp|C13 isotope #1",null,null,261]
[151.049440044581,827.038195800781,2235846,1877450,1950199,1997780.25,1677903.5,1788942.875,1483313,1918933.125,1326518.25,2033995.125,0,0,null,13,"fragment?",null,null,262]
[173.141646342981,828.179705810546,702937.5625,686725.8125,952913.375,868936.0625,808825.25,816346.3125,979696.375,809102,993049,1031074.4375,0,0,null,13,"minus h2o",null,null,263]
[193.156126469551,829.176995849609,182257.6875,198378.40625,194948.671875,213464.765625,203146.65625,196385.3125,262840.9375,235785.625,267487.375,220073.875,0,0,null,13,"bp|O18 isotope #1",null,null,264]
[97.089115301342,829.175299072265,135971.65625,132841.046875,227289.625,191024.171875,151497.03125,153827.453125,180994.234375,178882.421875,179376.8125,251467.53125,0,0,null,13,"fragment?",null,null,265]
[155.131056732197,827.608599853515,126411.53125,108527.9765625,150199.28125,129680.9765625,145101.484375,144554.5625,160545.5,140987.859375,172294.171875,197481.625,0,0,null,13,"fragment?",null,null,266]
[147.03540377742,712.803106689453,{"v":35605352,"d":"3.56E+07"},{"v":34902924,"d":"3.49E+07"},{"v":39527888,"d":"3.95E+07"},{"v":41978600,"d":"4.20E+07"},{"v":40027164,"d":"4.00E+07"},{"v":41901368,"d":"4.19E+07"},{"v":41145824,"d":"4.11E+07"},{"v":40316156,"d":"4.03E+07"},{"v":45129708,"d":"4.51E+07"},{"v":25912312,"d":"2.59E+07"},0,0,null,14,"bp",null,1,267]
[148.038696696168,713.23140258789,1962413.375,1961551,2135767.25,2353566.75,2357067,2269324.25,2350294.5,2248724.25,2537411.5,1472623.375,0,0,null,14,"bp|C13 isotope #1",null,null,268]
[149.031138131108,712.517791748046,1777143.25,1615297.375,1999496.125,2097088,2008266.75,2054425.875,2075566.5,2113167.25,2243020.5,1297863.375,0,0,null,14,"potential bp|N15 isotope #1",null,null,269]
[101.02987835882,712.801898193359,474225.03125,429781.75,489764.5,502193.84375,483643.9375,542059.875,580578.8125,538246.8125,568201.25,325594.59375,0,0,null,14,"99.01+H2",null,null,270]
[130.008871656575,712.802807617187,431812.0625,356036.625,409400.65625,457089.28125,461761.03125,511389.0625,493680.5,520965.5625,507293.65625,310114.96875,0,0,null,14,"minus nh3",null,null,271]
[148.034625042088,712.660687255859,320267.1875,297575.53125,317193.75,351167.5625,336735.84375,365371.9375,383109.53125,360893,381755.6875,194746.953125,0,0,null,14,"potential bp",null,null,272]
[261.194196426886,712.088507080078,103669.609375,198309.15625,206784.75,237542.75,189847.515625,236151.90625,291541.28125,200524.578125,316480.625,251008.46875,0,0,null,14,"potential bp",null,null,273]
[143.094642800743,720.795794677734,249128.5,163644.03125,250437.5,196671.84375,233954.671875,265013.90625,156373.609375,237372.875,145536.1875,232694.0625,0,0,null,14,"fragment?",null,null,274]
[147.039846677543,713.089990234375,110151.9453125,111476.125,196249.46875,164040.53125,162201.84375,178626.015625,232059.921875,191432.4375,196408.046875,141641.09375,0,0,null,14,"centroid artefact",null,null,275]
[149.039740549477,712.374304199218,194843.9375,161825.21875,185902.578125,176107.359375,191126.875,211360.328125,195978.6875,193091.59375,199341.390625,121239.671875,0,0,null,14,"bp|O18 isotope #1",null,null,276]
[84.0033436237662,712.233392333984,130449.3125,107946.9609375,132889.375,182456.34375,133679.71875,175995.375,167192.09375,169548.59375,185500.140625,85899.2265625,0,0,null,14,"fragment?",null,null,277]
[537.312486649515,710.376092529296,158883.546875,170230.65625,185370.125,176347.21875,160359.046875,157577.875,149163.578125,139725.71875,153357.671875,139468.859375,0,0,null,14,"potential bp",null,null,278]
[99.0142342797319,711.946704101562,165015.296875,114131.7734375,142511.796875,169087.25,141670.796875,157008.84375,160874.546875,177263.921875,167622.234375,85103.140625,0,0,null,14,"101.03-H2",null,null,279]
[87.1047622781835,707.093792724609,95019.8203125,123056.109375,100236.0234375,107047.9296875,117535.6796875,95702.3203125,106400.5546875,114051.578125,122538.390625,88735.0078125,0,0,null,14,"fragment?",null,null,280]
[87.0683793712399,361.828249613444,{"v":41431124,"d":"4.14E+07"},{"v":40100720,"d":"4.01E+07"},{"v":38601572,"d":"3.86E+07"},{"v":38575520,"d":"3.86E+07"},{"v":37306892,"d":"3.73E+07"},{"v":38592700,"d":"3.86E+07"},{"v":37312920,"d":"3.73E+07"},{"v":38608648,"d":"3.86E+07"},{"v":37616972,"d":"3.76E+07"},{"v":40364556,"d":"4.04E+07"},570787.75,561493.4375,null,15,"bp",null,1,281]
[88.0716826693879,357.57900390625,2137368.75,2138782.5,2204059.25,2086818.125,2113748.75,2158592.5,2056777.125,2120191.5,2010118.125,2186442,0,0,null,15,"bp|C13 isotope #1",null,null,282]
[88.0653803048933,367.994201660156,201259.265625,168699.3125,182669.125,186590.890625,196651.390625,179645.015625,165025.859375,187083.609375,143109.890625,177317.28125,0,0,null,15,"bp|N15 isotope #1",null,null,283]
[257.102969819925,1095.87498779296,{"v":35601176,"d":"3.56E+07"},{"v":39561652,"d":"3.96E+07"},{"v":40809400,"d":"4.08E+07"},{"v":28479566,"d":"2.85E+07"},{"v":33190788,"d":"3.32E+07"},{"v":23586200,"d":"2.36E+07"},{"v":39746628,"d":"3.97E+07"},{"v":41112372,"d":"4.11E+07"},{"v":36429908,"d":"3.64E+07"},{"v":35521764,"d":"3.55E+07"},0,0,null,16,"bp",null,1,284]
[279.084905860672,1098.05100097656,{"v":14580299,"d":"1.46E+07"},{"v":10450006,"d":"1.05E+07"},{"v":11779388,"d":"1.18E+07"},7863643.5,9333844,6484369,{"v":10726589,"d":"1.07E+07"},{"v":10279845,"d":"1.03E+07"},9385451,{"v":10302348,"d":"1.03E+07"},0,0,null,16,"2M+Na",null,null,285]
[514.205779274796,1096.01998291015,3244609.25,5022174.5,5192615,1855784.375,2810301,1188007.125,4544508,5032354,3537196,3951606.5,0,0,null,16,"2-mer",null,null,286]
[536.187753089224,1096.01896972656,4953990.5,4512268.5,5164347,2687957.5,3264803.75,1909554.25,4013315.25,4648493,3981325.5,4199633,0,0,null,16,"potential bp",null,null,287]
[258.106191777718,1096.01899414062,3300437.5,3635598,3690486,2634240.5,2990155,2121624.25,3594229.25,3640334.25,3333760.5,3290130.25,0,0,null,16,"bp|C13 isotope #1",null,null,288]
[295.058823094013,1097.17299804687,2722588.25,2440532.25,2919631,1869845.625,2112991.5,1600288,2321078,2438287.25,2265716.75,2195940.25,0,0,null,16,"2M+K",null,null,289]
[347.072371385622,1100.80100097656,1661949.125,876559.875,1039720.5,692167.375,820162.875,553119.6875,882836.1875,811630.4375,793055.3125,918415.125,0,0,null,16,"potential bp",null,null,290]
[280.08812983292,1097.76400146484,1255229.375,934248.3125,1055854.5,689675.875,799279.75,587026.875,941045.6875,886009.0625,820406.5,882486.625,0,0,null,16,"2M+Na|C13 isotope #1",null,null,291]
[103.099684450012,1095.13916015625,1113836.125,978095.8125,1099986.875,661049.6875,807894.625,599919.5,968679.5625,979824.25,860433.5,872714.1875,16560.091796875,19236.10546875,null,16,"fragment?",null,null,292]
[604.17522981799,1098.4830078125,993564.875,526509.5,670466.875,405834.28125,492825.90625,295713.625,502777.1875,538632.75,540243.625,562806.1875,0,0,null,16,"potential bp",null,null,293]
[515.209384322233,1096.16398925781,554791.0625,825013.5625,949445.25,310275.34375,489880.1875,224113.765625,821438.25,904723.9375,660607.1875,710237.3125,0,0,null,16,"2-mer|C13 isotope #1",null,null,294]
[537.191273334879,1096.01899414062,828154.375,785269.875,874106.625,477636.96875,557657.4375,347745.5,713681.375,768607.5625,668485.4375,709643.5625,0,0,null,16,"potential bp|C13 isotope #1",null,null,295]
[552.161576340785,1094.85899658203,260398.71875,561620.5,510779.40625,327701.5625,388243.90625,240841.28125,464789.09375,572819.5,472402.15625,418284.28125,0,0,null,16,"potential bp",null,null,296]
[793.290759972956,1095.43797607421,292151.53125,496426.125,549259.5,170084.296875,230464.78125,103654.4296875,385429.375,502480.46875,351604.125,382238.25,0,0,null,16,"potential bp",null,null,297]
[259.106692788549,1096.45400390625,399002.75,457875.03125,448442.875,314443.25,383085.65625,266825.84375,473156.28125,494201.5625,396226.34375,410359.71875,0,0,null,16,"257.09+H2",null,null,298]
[415.059678939821,1102.54499511718,420922,197550.3125,262257.0625,139780.90625,174757.40625,108153.828125,191949.265625,167165.859375,158068.078125,210696.140625,0,0,null,16,"potential bp",null,null,299]
[363.046287574419,1100.66400146484,162485.296875,149964,373346.375,125788.4375,127399,95575.546875,192990.359375,149807.40625,144361.71875,142770.140625,0,0,null,16,"potential bp",null,null,300]
[407.636310667332,1096.1650024414,261569.640625,223854.9375,271345.125,106094.125,157212.234375,83405.71875,231590.34375,220988.796875,178753.125,199293.625,0,0,null,16,"potential bp",null,null,301]
[441.63002547272,1098.04899902343,252432.515625,118678.375,148321.109375,76450.2578125,94344.0234375,51876.984375,120735.03125,108350.15625,100234.8359375,112933.921875,0,0,null,16,"potential bp",null,null,302]
[296.062083654777,1097.46201171875,246344.234375,210889.921875,244577.203125,155764.078125,196773.625,141973.421875,196429.890625,211197.828125,187881.34375,190658.96875,0,0,null,16,"2M+K|C13 isotope #1",null,null,303]
[183.06610851458,1095.29299316406,167676.09375,199645.109375,215583.296875,145871.890625,162863.21875,108861.6640625,196717.78125,188621.328125,188518.09375,207007,0,0,null,16,"fragment?",null,null,304]
[297.057078738431,1097.61098632812,196094.40625,169090.28125,203952.6875,135029.6875,147587.0625,111161.9140625,167388.875,169778.96875,169225.453125,162339.53125,0,0,null,16,"potential bp",null,null,305]
[257.043023927622,1096.76109483506,176156.5,179249.5,187926.515625,69760.1484375,107590.671875,0,186477.453125,184216.875,129608.828125,154645.703125,0,0,null,16,"centroid artefact",null,null,306]
[516.210942431429,1095.72698974609,100493.4609375,154621.203125,180807.90625,56312.9453125,86960.0390625,37992.37890625,143015.84375,168392.234375,114792.2734375,137578.46875,0,0,null,16,"2-mer|C13 isotope #2",null,null,307]
[536.689336293272,1095.79332139756,131160.109375,133963.234375,174551.09375,45280.421875,81886.8203125,0,123886.328125,126570.3671875,99007.75,117548.546875,0,0,null,16,"potential bp",null,null,308]
[605.178600531259,1098.48299560546,173390.921875,102386.34375,129849.6640625,70174.59375,81294.5703125,56161.85546875,110117.40625,98998.5625,104681.8125,112114.6015625,0,0,null,16,"potential bp|C13 isotope #1",null,null,309]
[538.192877201926,1096.1669921875,171549.265625,141959.671875,161593.765625,97675.140625,109545.8671875,65730.5,117594.4296875,142666.046875,112838.15625,143886.625,0,0,null,16,"potential bp|C13 isotope #2",null,null,310]
[570.181613458866,1097.03098144531,157259.5,106613.921875,154409.875,47229.47265625,89824.25,32589.0859375,92107.046875,97886.9765625,87130.6328125,111731.8671875,0,0,null,16,"potential bp",null,null,311]
[281.088827236074,1098.62700195312,150244.625,123443.1640625,133605.15625,86106.765625,106193.5625,74580.7421875,112304.4375,100643.4765625,98439.59375,117966.953125,0,0,null,16,"2M+Na|O18 isotope #1",null,null,312]
[257.163315170043,1095.433984375,139476.484375,148062.28125,147745.9375,56622.14453125,73521.875,26087.984375,134084.765625,136479.015625,108136.4375,120945.5703125,0,0,null,16,"centroid artefact",null,null,313]
[75.0320297444307,1099.45331827799,124954.6484375,126083.5859375,147584.390625,124433.7109375,107926.828125,110576.859375,111805.5390625,121909.140625,116146.484375,141415.390625,20098.66015625,15471.03125,null,16,"fragment?",null,null,314]
[257.115010960358,1096.45200195312,115804.234375,132678.890625,130796.953125,98357.859375,99096.96875,76088.703125,146910.953125,121924.3359375,137610.0625,115869.9453125,0,0,null,16,"centroid artefact",null,null,315]
[794.29413119964,1096.16398925781,74826.578125,137418.203125,139632.5625,51650.50390625,60258.8515625,21832.802734375,103451.9609375,126244.1796875,88451.390625,106297.0078125,0,0,null,16,"potential bp|C13 isotope #1",null,null,316]
[257.090070557675,1095.87797851562,99789.9765625,129443.8671875,128235.59375,90280,105186.7265625,79041.9765625,117400.59375,105215.5,90817.8125,70562.8359375,0,0,null,16,"259.11-H2",null,null,317]
[220.011466687237,1098.47799072265,128545.4765625,76184.296875,84662.5078125,74560.828125,77871.546875,70156.6796875,87893.0546875,87318.984375,71882.53125,83386.7109375,0,0,null,16,"fragment?",null,null,318]
[123.992615420329,1095.86898193359,91548.90625,113884.453125,113547.4375,72270.9375,88739.9765625,59250.24609375,111559.7890625,115226.9453125,103864.40625,119238.6484375,0,0,null,16,"fragment?",null,null,319]
[553.165201396139,1094.42399902343,43042.05859375,105149.5078125,97829.34375,61039.734375,70894.4765625,46618.6015625,76658.34375,109301.734375,81404.6484375,84624.171875,0,0,null,16,"potential bp|C13 isotope #1",null,null,320]
[257.118233271171,1096.6009765625,92335.09375,109226.140625,91077.9921875,81693.8125,101830.3671875,69253.4921875,107320.8515625,89306.4453125,72389.2421875,104779.2734375,0,0,null,16,"centroid artefact",null,null,321]
[389.082931730469,1100.79998779296,72230.28125,96903.359375,85136.2421875,86664.1484375,68492.671875,67144.4296875,75154.6640625,97322.5703125,89029.921875,106104.5390625,0,0,null,16,"potential bp",null,null,322]
[257.121387284974,1096.31000976562,43935.375,85692.828125,93667.03125,40805.0625,50004.1640625,53880.38671875,66103.421875,86549.3671875,49039.16015625,68985.453125,0,0,null,16,"centroid artefact",null,null,323]
[408.138098257195,1097.56443956163,63265.00390625,75150.109375,82330.9453125,39345.296875,40563.98828125,0,59315.30859375,64148.51171875,38506.19921875,55731.84375,0,0,null,16,"potential bp",null,null,324]
[620.149258407477,1095.73000488281,54039.68359375,67724.078125,70096.9453125,41913.9609375,58525.9921875,36443.0703125,62431.29296875,68250.65625,50105.375,60911.16796875,0,0,null,16,"potential bp",null,null,325]
[283.099270905565,1094.57100830078,35705.3359375,53282.95703125,62007.05859375,41275.3984375,50442.16015625,59183.99609375,50536.07421875,54457.5390625,61551.609375,41095.4765625,0,0,null,16,"potential bp",null,null,326]
[315.156112360324,1094.71398925781,31455.763671875,45371.8203125,53438.4921875,34239.3046875,39921.21484375,26832.560546875,39464.6171875,39884.66015625,31179.103515625,43317.8046875,0,0,null,16,"potential bp",null,null,327]
[174.111688565726,1616.11999511718,{"v":35974236,"d":"3.60E+07"},{"v":37572620,"d":"3.76E+07"},{"v":40545632,"d":"4.05E+07"},{"v":34634752,"d":"3.46E+07"},{"v":33959956,"d":"3.40E+07"},{"v":33016264,"d":"3.30E+07"},{"v":37653984,"d":"3.77E+07"},{"v":37696376,"d":"3.77E+07"},{"v":35581424,"d":"3.56E+07"},{"v":36128912,"d":"3.61E+07"},222294.171875,80912.265625,null,17,"bp",null,1,328]
[87.055805031565,1616.25090997869,6986510,8825012,8219386,7879427.5,8289319.5,7476936,9076044,8566742,8106076,7062048,45540.765625,0,null,17,"multi-charged (2)",null,null,329]
[348.223526385455,1615.44499511718,3578303.75,4217518.5,4644570.5,3534915.5,3471847.5,3250271,4180516,4410016.5,3811796.75,4110976.5,0,0,null,17,"2-mer",null,null,330]
[64.0530591906287,1614.58500976562,2812848.75,3019535,3309831,2965373.75,3262185,2903265.25,3242932.5,2708635.5,2821392.25,2887043.5,0,0,null,17,"fragment?",null,null,331]
[175.114963483248,1616.01799316406,2449730.75,2507694,2836292.5,2352175.25,2389787.75,2215587.25,2608498.5,2619436.25,2377165,2441587.25,0,0,null,17,"bp|C13 isotope #1",null,null,332]
[196.093676367105,1612.7230102539,1859927.5,1809585.125,1943794.75,1871695.875,1857216.5,1868511.875,1806772.625,1905576.75,1763201.5,1866591.875,0,0,null,17,"2M+Na",null,null,333]
[522.335183106262,1615.01600341796,785196.4375,1106864.75,1064848.875,825123.6875,869239.6875,794225.875,1175921.5,1161002.375,884913.9375,1021751.8125,0,0,null,17,"3-mer",null,null,334]
[370.205442602888,1613.86800537109,779441.0625,827631.3125,916852.375,780970.4375,755487.3125,686998.9375,862817.375,883123.3125,812374.5625,883819.0625,0,0,null,17,"potential bp",null,null,335]
[349.227013061383,1614.87302246093,474722.84375,544161.75,632209.0625,492067.5,480030.03125,397275.75,545341.1875,546929.75,438997.46875,495352.96875,0,0,null,17,"2-mer|C13 isotope #1",null,null,336]
[87.5574486934658,1616.0169921875,502028.21875,588335,626014.9375,539620.1875,560209,512866.46875,618912.75,565049.4375,524012.84375,456669.21875,0,0,null,17,"multi-charged (2)|C13 isotope #1",null,null,337]
[175.10872584352,1615.58801269531,570554.1875,540838.75,598952.3125,530487.125,504009.9375,517522.59375,576396.6875,560013.875,530223.8125,549867.1875,0,0,null,17,"bp|N15 isotope #1",null,null,338]
[696.446720275393,1614.87099609375,239246.078125,366976.3125,381504.78125,275011.0625,291245.40625,240333.71875,396044.4375,405213.90625,307090.34375,341710.625,0,0,null,17,"4-mer",null,null,339]
[115.063299012226,1616.47748819986,260821.921875,264989.90625,304119.34375,259842.5625,249038.375,244270.5625,297399.28125,279550.1875,246603.921875,344148.375,66992,54679.25,null,17,"fragment?",null,null,340]
[544.317177727513,1614.72700195312,231963.71875,302547.96875,310015.9375,266403.625,244250.265625,214446.375,292997.6875,309125.34375,241107.703125,325720.75,0,0,null,17,"potential bp",null,null,341]
[178.08301836558,1614.72901611328,224263.9375,236548.90625,262927.03125,234539.75,256221.640625,247474.3125,231694.109375,248527.078125,232105.640625,251935,0,0,null,17,"potential bp",null,null,342]
[523.339973339,1615.58798828125,150445.203125,225473.4375,189527.75,155049.609375,154837.890625,154119.3125,215132.984375,215438.78125,155485.96875,186089.609375,0,0,null,17,"3-mer|C13 isotope #1",null,null,343]
[176.115896948267,1620.17399902343,155857.59375,191751.375,196836.984375,150648.84375,178019.28125,149293.375,165569.484375,171868.53125,138175.921875,163797.03125,0,0,null,17,"bp|O18 isotope #1",null,null,344]
[107.569077034905,1616.87700195312,131753.890625,172930.15625,154167.34375,172304.0625,178630.125,176448.78125,170451.328125,196732.421875,176530.984375,153128.46875,0,0,null,17,"fragment?",null,null,345]
[218.075680544557,1608.42299804687,152173.921875,186222.40625,188859.265625,167427.09375,169408.640625,177319.515625,174213.328125,176488.9375,157698.046875,163866,0,0,null,17,"potential bp",null,null,346]
[64.5547340986786,1615.72998046875,151541.078125,181786.03125,162550.828125,126117.140625,186996.109375,129999.96875,161954.46875,118692.265625,144269.375,139027.859375,0,0,null,17,"fragment?",null,null,347]
[718.42882128315,1614.01099853515,104990.1640625,140623.734375,152931.578125,98176.9921875,142047.40625,89539.3984375,140584.25,179970.890625,113410.4140625,137481.484375,0,0,null,17,"potential bp",null,null,348]
[212.067656807864,1614.58599853515,133684.484375,153384,131134.734375,137759.203125,123880.9921875,156625.3125,177692.0625,138520,157152.703125,137241.265625,0,0,null,17,"2M+K",null,null,349]
[174.212494360351,1613.0080078125,136909.0625,127677.9765625,126903.3515625,113082.4609375,122009.6796875,120019.1484375,113494.671875,121983.2109375,167446.28125,124384.578125,0,0,null,17,"potential bp",null,null,350]
[156.101127182148,1617.4480102539,139303.59375,132270.890625,165555.203125,141942.046875,128559.625,128565.3359375,148312.625,142398.46875,164493.203125,152316.125,0,0,null,17,"minus h2o",null,null,351]
[87.5542961989331,1615.1580078125,127369.0234375,120411.171875,115420.8984375,132765.03125,116930.5546875,122403.8359375,148421.6875,127537.65625,118177.9921875,105409.390625,0,0,null,17,"fragment?",null,null,352]
[157.085132893899,1615.73098144531,122192.7109375,121365.3984375,141183.90625,126477.21875,117106.1328125,103674.9765625,125788.3046875,124109.6953125,114045.53125,120784.9921875,0,0,null,17,"minus nh3",null,null,353]
[129.090184661616,1616.16000976562,124328.453125,123592.4921875,133708.8125,111231.3359375,121602.9296875,98281.6171875,138929.90625,121504.7734375,93302.3203125,134570.40625,0,0,null,17,"fragment?",null,null,354]
[197.097013979446,1611.14500732421,123459.5078125,128093.8125,130717.6484375,107090.9921875,122990.390625,131467.390625,116865.9921875,113343.4140625,106510.0546875,108801.1015625,0,0,null,17,"2M+Na|C13 isotope #1",null,null,355]
[371.209141912271,1614.01099853515,80882.84375,127132.3515625,127213.40625,85961.2265625,104490.3984375,94598.9140625,124236.6875,125422.421875,117915.9375,110986.8984375,0,0,null,17,"potential bp|C13 isotope #1",null,null,356]
[111.079609677424,1617.55166625976,57642.62109375,84561.515625,77874.84375,77258.84375,70584.6171875,82604.03125,69614.0859375,93209.4375,90030.890625,76594.0859375,41703.8046875,32089.650390625,null,17,"fragment?",null,null,357]
[103.099662438417,938.6083984375,{"v":31041538,"d":"3.10E+07"},{"v":27853378,"d":"2.79E+07"},{"v":39078380,"d":"3.91E+07"},{"v":30765406,"d":"3.08E+07"},{"v":37047552,"d":"3.70E+07"},{"v":31474554,"d":"3.15E+07"},{"v":29750016,"d":"2.98E+07"},{"v":31467996,"d":"3.15E+07"},{"v":25319922,"d":"2.53E+07"},{"v":27254430,"d":"2.73E+07"},0,0,null,18,"bp",null,1,358]
[119.058201203579,942.229756673177,{"v":23713774,"d":"2.37E+07"},{"v":34933988,"d":"3.49E+07"},{"v":28686528,"d":"2.87E+07"},{"v":32278118,"d":"3.23E+07"},{"v":31265736,"d":"3.13E+07"},{"v":31976224,"d":"3.20E+07"},{"v":30399924,"d":"3.04E+07"},{"v":36054440,"d":"3.61E+07"},{"v":28423792,"d":"2.84E+07"},{"v":36518428,"d":"3.65E+07"},172642.09375,141208.890625,null,18,"potential bp",null,null,359]
[242.176077247986,938.324810791015,637192,1021539.625,2914519.25,1503099.625,2644481.75,1801948.75,1796703.5,1585047.75,1275402,1216081.125,0,0,null,18,"potential bp",null,null,360]
[73.05275932698,942.113505045572,1381573.75,2348503.5,1922640.625,2164730,2196711.25,2098596,1965939.5,2446858.5,2027541.375,2542782,119388.0390625,120981.515625,"CONTAMINANTDB_0006,  CONTAMINANTDB_0007",18,"fragment?",null,null,361]
[104.102970822944,938.750598144531,1926619.625,1536129,2232104.75,1758428.375,2150914.75,1878191.375,1671508.375,1913210.5,1309750.875,1474418.375,0,0,null,18,"bp|C13 isotope #1",null,null,362]
[120.06151390442,942.028802490234,1129386.125,1603179.125,1253540.375,1496377,1497086.25,1501842,1358921.5,1623486.625,1271450.875,1694897.875,0,0,null,18,"potential bp|C13 isotope #1",null,null,363]
[244.173304252823,936.782002766927,0,291043.59375,798781.25,469442.96875,725213.1875,492912.75,450921.90625,340099.8125,269696.84375,435649.25,0,0,null,18,"potential bp",null,null,364]
[121.062438197267,942.741198730468,151174.5,224211.484375,185153.84375,175115.875,243141.34375,194819.3125,195459.5625,210863.640625,152540.921875,275626.09375,0,0,null,18,"potential bp|O18 isotope #1",null,null,365]
[104.096653967442,938.893109130859,124305.2109375,118135.703125,156113.328125,110896.59375,151635.75,114533.7578125,84080.515625,137669.609375,76173.6796875,101396.1875,0,0,null,18,"bp|N15 isotope #1",null,null,366]
[102.051001839988,942.028094482421,103197.0859375,113665.7265625,127227.9765625,77342.3125,101285.890625,140577.546875,126380.3203125,111538.2578125,92059.421875,147270.828125,0,0,null,18,"fragment?",null,null,367]
[238.098860154076,1281.27701416015,{"v":20591308,"d":"2.06E+07"},{"v":30993930,"d":"3.10E+07"},{"v":35555996,"d":"3.56E+07"},{"v":30639122,"d":"3.06E+07"},{"v":31848614,"d":"3.18E+07"},{"v":31585174,"d":"3.16E+07"},{"v":26793482,"d":"2.68E+07"},{"v":36071176,"d":"3.61E+07"},{"v":28088192,"d":"2.81E+07"},{"v":29306682,"d":"2.93E+07"},0,0,null,19,"bp",null,1,368]
[260.080821146028,1280.84399414062,6516955.5,8737741,9814955,8916924,8773674,8630651,7786263.5,9216510,8206880,8713193,0,0,null,19,"2M+Na",null,null,369]
[476.197536105103,1281.13399658203,2473889,5829668,8538887,5995455,6470624.5,6509067,4470570.5,8243920,4945290,5779825,0,0,null,19,"2-mer",null,null,370]
[498.179513540413,1280.41300048828,1623217.625,3126010.5,3937017,3095229.5,3363570.75,3170382.25,2405132.25,3906128.5,2592341.75,3071365.25,0,0,null,19,"potential bp",null,null,371]
[239.102069010359,1280.70299072265,1759554.375,2668224.75,3111580.25,2658747.25,2864440.75,2733849,2309915.25,3187815.5,2415656.25,2608257,0,0,null,19,"bp|C13 isotope #1",null,null,372]
[736.27816317942,1280.84500732421,592487.6875,1470283.625,2638831,1621087,1826100.875,1724090.875,1088681,2672213.75,1360909,1609841.875,0,0,null,19,"potential bp",null,null,373]
[714.296432805783,1280.12697753906,324174.34375,1236805.625,2256702.25,1334023.75,1469937.5,1418018.875,890985.875,2337832.25,1023550.375,1297030.625,0,0,null,19,"3-mer",null,null,374]
[240.094538544439,1280.55700683593,920953.5625,1400050.5,1649441.625,1473820.125,1486764.75,1513590,1289525.75,1687305.125,1352137.125,1353833.25,0,0,null,19,"halogen (F) exchange (hydroxy)",null,null,375]
[477.201252283939,1281.27897949218,379345.65625,977133.125,1401701.25,1059942.75,1099408.5,1074688.75,735684.3125,1539740,850241.75,1038828.4375,0,0,null,19,"2-mer|C13 isotope #1",null,null,376]
[282.062769571698,1273.20600585937,1128207.375,1276980.625,1343450.875,1274384.5,1200531.75,1240026.5,1204715.25,1234295.5,1249249.5,1442114.375,0,0,null,19,"potential bp",null,null,377]
[276.054793201932,1281.85400390625,649607.5,966708.6875,1231363,968104,1007650.75,1021958.75,824122,1061129.875,900214.375,1012876.125,0,0,null,19,"2M+K",null,null,378]
[261.084145835238,1280.27000732421,581459.875,765170.375,849881.625,774945.5,738645.3125,747457.1875,656053.5625,833570.625,698145.9375,774812.3125,0,0,null,19,"2M+Na|C13 isotope #1",null,null,379]
[737.281248572631,1280.8480102539,159752.46875,417489.25,785265.8125,470563.5,505122.34375,475817.03125,312661.53125,755239.1875,377552.1875,499260.9375,0,0,null,19,"potential bp|C13 isotope #1",null,null,380]
[478.19248723808,1280.41199951171,203524.25,439426.71875,643459.125,494611.09375,486699.8125,521971.71875,348005.75,735453.5625,386478.34375,453477.75,0,0,null,19,"2-mer|N15 isotope #2",null,null,381]
[974.377190832023,1280.5580078125,87802.3984375,340019.59375,720967,346770.0625,424288.40625,405534.3125,206451.875,734861.1875,281490.9375,382059.28125,0,0,null,19,"potential bp",null,null,382]
[715.299214309057,1280.84499511718,102266.4765625,319912.46875,662470,386333.46875,452938.1875,398634.78125,254323.640625,683021.625,312453.65625,361331.59375,0,0,null,19,"3-mer|C13 isotope #1",null,null,383]
[499.183175506569,1280.558984375,260379.203125,519444.875,675397,522185.3125,540610.8125,540365.5625,368738.4375,646802.5,463937.78125,543074.25,0,0,null,19,"potential bp|C13 isotope #1",null,null,384]
[520.161482102172,1279.69500732421,381641.15625,577307.75,601050.5625,562103.0625,585206.25,567795.75,473509.1875,569920.625,507433.1875,595177.8125,0,0,null,19,"potential bp",null,null,385]
[758.260360277593,1279.83900146484,152893.796875,302105.125,460728.625,309192.0625,364104.625,307974.53125,233250.40625,385016.78125,277050.40625,353903.59375,0,0,null,19,"potential bp",null,null,386]
[262.076562752127,1280.12800292968,287225.96875,372020.9375,433911.5625,401501,417690.65625,392761.46875,331526.15625,421357.59375,387602,388811.5,0,0,null,19,"2M+Na|S34 isotope #1",null,null,387]
[514.153684800739,1280.70197753906,87456.765625,235134.40625,346256.25,218947.25,247983.359375,251645.609375,169336.78125,315708.25,207605.75,205647.4375,0,0,null,19,"potential bp",null,null,388]
[238.259739648887,1280.55798339843,186220.09375,271070.9375,291516.96875,237214.359375,280662.25,281607.90625,247741.390625,317299.34375,211973.703125,287742.5625,0,0,null,19,"potential bp",null,null,389]
[952.395340049172,1281.06332736545,0,114828.125,262850.21875,120861.890625,149549.515625,147601.953125,59680.98828125,311794.21875,75752.4140625,109939.15625,0,0,null,19,"4-mer",null,null,390]
[500.174147289049,1279.55,121226.9453125,215740.53125,311791.875,251918.484375,284994.21875,233184.9375,179372.390625,300018.1875,198204.46875,271815.8125,0,0,null,19,"potential bp|N15 isotope #2",null,null,391]
[975.3799576686,1280.70100097656,38914.8515625,133189.640625,269622.96875,137948.125,154800.0625,160124.234375,97323.09375,308741.46875,119034.3359375,159840.765625,0,0,null,19,"potential bp|C13 isotope #1",null,null,392]
[738.273632766145,1280.56098632812,61816.44140625,187564.328125,302835.09375,199200.765625,185571.609375,181102.125,125723.984375,288083.28125,144665.40625,194900.21875,0,0,null,19,"potential bp|N15 isotope #2",null,null,393]
[716.290994741283,1280.27099609375,44599.7109375,136069.21875,236869.96875,180018.84375,181246.8125,172239.796875,88111.9453125,256133.21875,123460.6796875,157243.484375,0,0,null,19,"3-mer|N15 isotope #2",null,null,394]
[240.102226790142,1282.14200439453,158960.046875,176764.1875,255380.796875,204153.34375,227736.5625,196927.578125,173311.203125,254740.453125,183370.65625,207966.359375,0,0,null,19,"bp|O18 isotope #1",null,null,395]
[255.12544216468,1281.13400878906,111342.2265625,189578.375,202236.859375,192932.28125,193138.28125,187522.546875,167079.453125,244979.09375,179283.0625,156455.109375,0,0,null,19,"2M+NH3",null,null,396]
[617.228900399363,1281.42299804687,48083.28515625,129378.171875,229333.515625,126946.09375,159849.671875,153505.453125,67601.953125,240943.578125,89535.296875,138568.015625,0,0,null,19,"potential bp",null,null,397]
[237.938176435708,1280.70400390625,117613.7578125,196523.8125,191484.703125,165715.96875,181911.5625,183161.96875,159799.453125,211797.875,171450.546875,184144.59375,0,0,null,19,"fragment?",null,null,398]
[298.036690838839,1273.3480102539,150015.578125,177559.703125,177750.765625,158718.0625,158682.46875,171162.84375,170115.796875,173698.375,171574.703125,185936.890625,0,0,null,19,"potential bp",null,null,399]
[238.367069311605,1280.84899902343,105194.3671875,179787.453125,168558.796875,149090.0625,166320.78125,169644.59375,148485.5,181849.546875,82680.1796875,170446.6875,0,0,null,19,"potential bp",null,null,400]
[241.097844903316,1281.42299804687,92724.9296875,144105.734375,139055.578125,121425.1953125,134003.625,117994.15625,113543.5625,180862,126149.75,130657.9921875,0,0,null,19,"potential bp|O18 isotope #1",null,null,401]
[238.045353588404,1281.70999755859,99381.75,149874.453125,179413.5625,148480.3125,153990.796875,158199.84375,135332.53125,173001.125,136783.25,134941.296875,0,0,null,19,"centroid artefact",null,null,402]
[238.090007765339,1281.56700439453,73556.8515625,146559.015625,124577.53125,156221.6875,144756.015625,124886.71875,128265.515625,178856.84375,137301.171875,122049.078125,0,0,null,19,"centroid artefact",null,null,403]
[239.094453307494,1285.31398925781,94181.34375,136762.921875,159954.625,142391.96875,165427.625,145584.71875,127731.5625,153192.515625,107824,121644.296875,0,0,null,19,"potential bp",null,null,404]
[283.15676758109,1283.00399169921,118065.125,132587.734375,115589.6484375,136757.359375,117626.65625,156826.109375,111923.1875,159130.109375,126962.484375,140204.0625,0,0,null,19,"potential bp",null,null,405]
[542.143371128986,1275.37099609375,118484.578125,132109.65625,151933.625,129385.4140625,134585.296875,129124.6484375,116034.2421875,128307.828125,148098.171875,156424.5625,0,0,null,19,"potential bp",null,null,406]
[472.112534873205,1276.66101074218,44251.17578125,103819.6484375,107237.7890625,70524.2890625,77451.4140625,91866.7578125,89225.3671875,153099.6875,97385.6640625,77957.28125,0,0,null,19,"potential bp",null,null,407]
[780.24202579032,1279.98099365234,72996.703125,111267.65625,147251.578125,132262.046875,107293.2421875,109055.0703125,102314.9609375,118532,117233.3515625,137277.75,0,0,null,19,"potential bp",null,null,408]
[628.219642010959,1281.54444715711,0,81020.9609375,139053.015625,66528.8984375,100048.671875,78492.515625,49319.4375,127946.375,73923.703125,58946.03125,0,0,null,19,"potential bp",null,null,409]
[237.831111287142,1279.84100341796,62757.2265625,122121.3125,106562.515625,95328.359375,116198.6015625,126219.1640625,111354.75,136090.453125,75919.40625,123386.9453125,0,0,null,19,"fragment?",null,null,410]
[238.152430183307,1282.42900390625,76598.7890625,117169.2578125,133043.296875,112551.203125,113911.0546875,108951.2890625,95101.4375,135797.0625,97455.203125,106608.109375,0,0,null,19,"centroid artefact",null,null,411]
[759.263014861144,1280.41600341796,44649.61328125,90853.7890625,134734.453125,97362.8828125,100416.5859375,84373.0859375,67652.3046875,117656.0546875,78562.1875,111835.109375,0,0,null,19,"potential bp|C13 isotope #1",null,null,412]
[283.066265223838,1275.94599609375,95180.3828125,112032.8203125,115410.375,124926.03125,107197.2578125,106826.203125,105838.0234375,109566.8203125,120496.03125,113344.390625,0,0,null,19,"potential bp|C13 isotope #1",null,null,413]
[479.196232130275,1281.71201171875,32286.734375,81177.3203125,119294.703125,78673.8984375,99022.15625,91836.0234375,65673.09375,113885.3828125,69004.0625,80860.1328125,0,0,null,19,"potential bp",null,null,414]
[521.164980705009,1279.83898925781,60549.97265625,90657.1640625,96928.8828125,100330.4453125,98133.4375,87826.6640625,88294.40625,103052.6171875,96470.7890625,112206,0,0,null,19,"potential bp|C13 isotope #1",null,null,415]
[277.058133603337,1279.69499511718,46975.32421875,91660.2890625,106402.1640625,77688.25,82269.9609375,72454.2421875,64035.9921875,93008.109375,86735.7421875,83584.5390625,0,0,null,19,"2M+K|C13 isotope #1",null,null,416]
[260.264271989384,1279.26398925781,53211.59375,81051.71875,81963.390625,64125.11328125,76043.1953125,74613.3125,64632.70703125,93345.125,65623.1875,76179.453125,0,0,null,19,"potential bp",null,null,417]
[278.053284508861,1280.5580078125,35385.15625,62816.74609375,81794.03125,57274.703125,59765.828125,51455.53515625,58629.89453125,64167.2265625,49667.8125,58561.6953125,0,0,null,19,"2M+K|S34 isotope #1",null,null,418]
[536.13596411491,1280.10445149739,0,59550.34375,73629.3125,57956.66015625,56252.0078125,60065.49609375,45925.34375,72162.8671875,74005.4921875,63979.4609375,0,0,null,19,"potential bp",null,null,419]
[284.058512152481,1279.11199951171,53170.72265625,53048.80078125,60382.16796875,52608.59375,65745.421875,58924.15625,60994.43359375,56566.8203125,53757.56640625,60689.85546875,0,0,null,19,"potential bp|N15 isotope #2",null,null,420]
[260.019651847469,1280.41398925781,32647.728515625,38663.65625,51157.234375,46338.22265625,53124.6015625,38352.390625,33139.0625,47134.12890625,41472.23828125,40685.203125,0,0,null,19,"potential bp",null,null,421]
[146.105507530653,1640.13001505533,{"v":32338352,"d":"3.23E+07"},{"v":30905688,"d":"3.09E+07"},{"v":34415468,"d":"3.44E+07"},{"v":30064580,"d":"3.01E+07"},{"v":29559896,"d":"2.96E+07"},{"v":28977990,"d":"2.90E+07"},{"v":31701762,"d":"3.17E+07"},{"v":32142828,"d":"3.21E+07"},{"v":30401472,"d":"3.04E+07"},{"v":30254884,"d":"3.03E+07"},338329.3125,155536.1875,"CONTAMINANTDB_0042",20,"bp",null,1,422]
[73.0527586004207,1638.81666056315,5925943.5,7559850,7034595,6951957.5,6700106.5,6846913,7642279,6987795,7250402,6395100,130750.5390625,102955.671875,"CONTAMINANTDB_0006,  CONTAMINANTDB_0007",20,"multi-charged (2)",null,null,423]
[129.078976419026,1639.53584798177,6090582.5,5975765,6439267,5654670,5616700.5,5278889.5,6041006,6028441.5,5747258.5,6111762,91780.609375,56447.6640625,null,20,"minus nh3",null,null,424]
[147.108794522326,1638.36401367187,2321326.5,2223779.25,2444142,2120353,2046260.875,2062862,2154589,2182038.5,2113268,2167627.25,0,0,null,20,"bp|C13 isotope #1",null,null,425]
[83.0734703999767,1641.92333984375,889840.75,876190.75,957319.5,798678.5625,825199.625,769640.75,846754.3125,903928,860219.125,980588.9375,75537.2578125,61509.30859375,null,20,"fragment?",null,null,426]
[292.211225746265,1638.50799560546,603739.4375,784571.875,717497.1875,683597.6875,715251.625,551707.5625,748698.625,788624.6875,708778.3125,623120.1875,0,0,null,20,"2-mer",null,null,427]
[128.094982823273,1638.50600585937,522219.0625,540138.375,593953,487663.03125,497137.875,449170.65625,508318.21875,524010.375,500151.0625,541288.25,0,0,null,20,"minus h2o",null,null,428]
[73.5544162573021,1639.79599609375,430337.40625,549091.0625,514214.03125,474112.46875,436812.65625,437395.53125,515467.9375,548601.5625,488442.375,504219.65625,0,0,null,20,"multi-charged (2)|C13 isotope #1",null,null,429]
[130.082304777655,1639.51101074218,394528.3125,375675.59375,425976.03125,374012.5,359845.84375,342834.90625,369347.125,371542.96875,368088.59375,382439.1875,0,0,null,20,"minus nh3|C13 isotope #1",null,null,430]
[93.5659956664662,1639.94100341796,264999.75,384234.375,281998.8125,324129.09375,333443.125,333376.0625,321802.375,374430.15625,370571.125,297083.90625,0,0,null,20,"fragment?",null,null,431]
[147.10255379462,1636.35999755859,243815.34375,239888.765625,269653.9375,225151.640625,224453.984375,216893.6875,255904.8125,240239.734375,244929.53125,231383.578125,0,0,null,20,"bp|N15 isotope #1",null,null,432]
[168.087525487832,1639.225,181489.265625,204827.75,225909.359375,185871.984375,220059,161442.09375,209846.65625,186487.40625,208518.46875,173252.046875,0,0,null,20,"2M+Na",null,null,433]
[314.19319796701,1636.93200683593,169336.921875,181358.21875,172294.21875,183918.671875,172531.921875,178006.796875,190757.09375,184360.34375,194779.015625,155719.5,0,0,null,20,"potential bp",null,null,434]
[146.079672485484,1638.50701904296,153574.15625,139047.546875,141092.96875,129219.8828125,140316.03125,107821.7734375,175062.875,155434.0625,176955.453125,163936.25,0,0,null,20,"centroid artefact",null,null,435]
[146.131385876225,1638.65,127801.90625,111039.4765625,114042.671875,121295.203125,109883.5078125,96848.9375,107720.328125,126510.7578125,122476.640625,132696.90625,0,0,null,20,"centroid artefact",null,null,436]
[336.175307866183,1639.79600830078,81001.734375,83327.296875,102741.4140625,65501.234375,80512.3828125,76373.0390625,77199.4765625,80274.40625,83975.8125,81903.3984375,0,0,null,20,"potential bp",null,null,437]
[225.944351389652,1134.71498616536,{"v":31240260,"d":"3.12E+07"},{"v":32194920,"d":"3.22E+07"},{"v":31343212,"d":"3.13E+07"},{"v":30099410,"d":"3.01E+07"},{"v":29401642,"d":"2.94E+07"},{"v":29184306,"d":"2.92E+07"},{"v":31328650,"d":"3.13E+07"},{"v":29890896,"d":"2.99E+07"},{"v":30625668,"d":"3.06E+07"},{"v":29830442,"d":"2.98E+07"},1062506.625,959617.25,null,21,"bp",null,1,438]
[89.9693283800788,1140.38166300455,{"v":25906482,"d":"2.59E+07"},{"v":26948826,"d":"2.69E+07"},{"v":28051640,"d":"2.81E+07"},{"v":26647940,"d":"2.66E+07"},{"v":27378146,"d":"2.74E+07"},{"v":24417536,"d":"2.44E+07"},{"v":27582432,"d":"2.76E+07"},{"v":26530108,"d":"2.65E+07"},{"v":26194308,"d":"2.62E+07"},{"v":26014384,"d":"2.60E+07"},2435130,2500817.5,null,21,"fragment?",null,null,439]
[157.956801990201,1136.64082845052,{"v":26371476,"d":"2.64E+07"},{"v":26946012,"d":"2.69E+07"},{"v":26832568,"d":"2.68E+07"},{"v":26184220,"d":"2.62E+07"},{"v":26232750,"d":"2.62E+07"},{"v":24632052,"d":"2.46E+07"},{"v":26819738,"d":"2.68E+07"},{"v":26187438,"d":"2.62E+07"},{"v":25973708,"d":"2.60E+07"},{"v":25628528,"d":"2.56E+07"},1687229.125,1909130.375,null,21,"sodium-formate",null,null,440]
[361.919194752385,1137.70167032877,9593823,9512798,9265962,8913596,8882547,8835744,9510213,9234205,9167873,8961623,117258.140625,128805.6015625,null,21,"potential bp",null,null,441]
[293.931816385322,1137.09832763671,7194102.5,7614271.5,7226879,7168838.5,6951345.5,7034964,7416477.5,7107613,7077408,7122621.5,179397.671875,197116.734375,null,21,"sodium-formate",null,null,442]
[701.856204181026,1141.93819912997,6939368,6908488,7286869,6652587.5,6768469.5,6615503,6960370,6926668.5,6655874.5,6682892,12513.7333984375,0,null,21,"potential bp",null,null,443]
[104.034993377164,1138.10248819986,5288141.5,6599256.5,5544612,5423560.5,5693028.5,5221863.5,5867241.5,5490863,6372324.5,5133751.5,219697.734375,233190.828125,null,21,"fragment?",null,null,444]
[769.843725680955,1141.3282137784,6145428,6381357.5,6317042.5,5913526.5,6005037,5759867,6407462.5,5935713.5,6101696.5,5889108,9814.7314453125,0,null,21,"potential bp",null,null,445]
[837.83120697335,1143.04500732421,5620152,5715954,5824117.5,5416490.5,5605059,5325386.5,5545243,5538805.5,5474369,5722067.5,0,0,null,21,"potential bp",null,null,446]
[905.818421835414,1140.12697753906,4608078.5,4859314,4968565.5,4712614,4777980.5,4373005.5,4597753.5,4577388,4518818.5,4617221,0,0,null,21,"potential bp",null,null,447]
[130.995928078514,1142.74667358398,3805910.75,4171605.5,3950005.5,3990754.5,3847915.75,3780283.25,3978286.5,3953821.5,3951636.75,3702261.25,313401.625,331833.8125,null,21,"fragment?",null,null,448]
[1041.79361404972,1143.48201904296,3714220.5,3823541.5,3787686.5,3629899,3560720.5,3408527,3828310.5,3800667.25,3564850.25,3664316.25,0,0,null,21,"potential bp",null,null,449]
[1109.78109507173,1142.06501464843,3088185,3151925.25,3338873,3052901.25,3079697.25,2857642.5,3324197.75,3114099,3034686.5,3143135,0,0,null,21,"potential bp",null,null,450]
[226.947650211191,1140.0025024414,1017390.8125,1065586.75,1029120.125,1099040.375,1001466.375,937316.0625,1009076.5,980814.6875,1026299.5625,1041637.5,41436.66796875,34975.46875,null,21,"bp|C13 isotope #1",null,null,451]
[135.974871783112,1136.12166341145,830488.9375,939245.125,872163.75,1001043.25,808790,874458.5625,936172.0625,947051.875,851897.125,749884.75,62215.4765625,65583.0859375,null,21,"fragment?",null,null,452]
[770.846884780226,1140.74599609375,787553.6875,842734.4375,812884.875,802782.125,762272.25,747517.75,756111.3125,758011.125,785332.125,821578.8125,0,0,null,21,"potential bp|C13 isotope #1",null,null,453]
[838.834350385767,1140.53000488281,765937.625,794204.4375,839325.9375,804036.0625,753850.9375,725559.6875,793957.5625,788199.25,743701,817505,0,0,null,21,"potential bp|C13 isotope #1",null,null,454]
[702.859577131625,1136.78801269531,796418.3125,811128.75,838857.4375,752230.9375,798220.1875,781966.8125,808658.375,796645.75,815076.25,803101.5,0,0,null,21,"potential bp|C13 isotope #1",null,null,455]
[430.909983668895,1139.54545454545,789456.75,742466.875,795145.5,716356,833676.0625,732226.75,752655.125,724304.3125,741160.25,729597.8125,0,10661.998046875,null,21,"potential bp",null,null,456]
[566.884889113472,1135.02799072265,782117.4375,735319.5,703568.1875,660380.0625,668789.375,728283.0625,811697.9375,700018.375,686888.0625,695908.8125,0,0,null,21,"potential bp",null,null,457]
[906.821675509409,1140.60200195312,721448,762159.6875,753726.375,750069.3125,780579.5,695118.75,779907.75,721784,737471.5625,688489.625,0,0,null,21,"potential bp|C13 isotope #1",null,null,458]
[634.872159045681,1138.17399902343,731159.3125,756658.5,744334.0625,716379.9375,720286.375,696078.5625,706285.25,703786.25,762899.5625,735208.625,0,0,null,21,"potential bp",null,null,459]
[974.809387520204,1140.85399169921,725253.8125,679293.5625,738897.6875,717366.0625,647824.6875,595302.8125,749563.625,667240,662076.125,678568.0625,0,0,null,21,"potential bp",null,null,460]
[1042.79680910129,1143.03800048828,691205.25,689710.875,703791.9375,636458.75,631045.8125,598898.875,683463.625,667578,720627.8125,663404.3125,0,0,null,21,"potential bp|C13 isotope #1",null,null,461]
[498.897326002612,1138.09600830078,695623.6875,671593.75,707293.375,688321.3125,660816.6875,630085.6875,711861.25,698637.25,689064,718708.25,0,0,null,21,"potential bp",null,null,462]
[158.960108534165,1138.93667602539,596818.5625,587673,613036.625,562669.1875,576907.1875,542956.5,613710,546494.75,542656.0625,558249.0625,49853.80078125,44122.05859375,null,21,"sodium-formate|C13 isotope #1",null,null,463]
[804.339084935373,1142.82801513671,516694.28125,532371.25,572958,514206.1875,566387.75,520165.6875,610116.1875,553952.75,538067.9375,555251.4375,0,0,null,21,"potential bp",null,null,464]
[362.922550933741,1142.6775004069,562249.9375,581231.875,561732.75,542556,516300.0625,513804.78125,542260.4375,516385.3125,538292.8125,531444.875,11016.7763671875,8809.4833984375,null,21,"potential bp|C13 isotope #1",null,null,465]
[1178.77152603767,1143.46201171875,537314,516400.375,563862.1875,531018.6875,486839.96875,496320.59375,493801.3125,523600.625,525795.9375,515574.59375,0,0,null,21,"potential bp",null,null,466]
[227.94847057804,1139.16917928059,371116.8125,419497.1875,370095.8125,393127.53125,393768.28125,343382.125,366541.375,367919.6875,355543.875,403147.34375,16588.515625,14938.271484375,null,21,"bp|O18 isotope #1",null,null,467]
[294.935169080669,1134.32725941051,319402.46875,340260.46875,361347.96875,335640.84375,329913.78125,332701.53125,356483.0625,341215,352794,399623.09375,0,11409.794921875,null,21,"sodium-formate|C13 isotope #1",null,null,468]
[90.9726472247666,1139.66001383463,319196.09375,322203.9375,338176.59375,340119.28125,310225.40625,295311.5,357042.25,336165.25,330641.21875,305012.1875,28353.873046875,26688.03125,null,21,"fragment?|C13 isotope #1",null,null,469]
[1076.78977754992,1143.04302978515,264068.03125,288447.3125,307792.28125,249937.96875,300320.34375,303844.90625,324723.34375,273273.84375,283182.28125,307816.78125,0,0,null,21,"potential bp",null,null,470]
[872.827391520301,1142.25902099609,305387.84375,298907.34375,309512.03125,284337.34375,265634.09375,227096.3125,297437.84375,256072.765625,265771.84375,273633.28125,0,0,null,21,"potential bp",null,null,471]
[703.860685679747,1139.06599121093,300332.75,251493.921875,235993.125,263486.375,282360.9375,244054.734375,260976.8125,253964.65625,282477.75,245675.828125,0,0,null,21,"potential bp|C13 isotope #2",null,null,472]
[105.038340506054,1137.09582519531,263611.5625,239595.578125,266707.0625,280675.46875,237686.34375,243017.015625,285417.5,234992.09375,296135.46875,228459.25,10752.564453125,11655.2568359375,null,21,"fragment?|C13 isotope #1",null,null,473]
[567.885579106218,1142.95091663707,278045.4375,268959.875,272097.96875,253866.34375,256303.109375,237024.09375,258733.96875,280628.6875,273232.28125,293048.25,0,11190.623046875,null,21,"potential bp|C13 isotope #1",null,null,474]
[635.873260080543,1135.57199707031,257762.703125,273860.875,266227.9375,282444.875,228082.40625,247764.90625,287910.46875,270618.28125,258867.140625,242878.5,0,0,null,21,"potential bp|C13 isotope #1",null,null,475]
[431.910793433796,1140.70600585937,272831.65625,266929.21875,258328.421875,267082.46875,251959.484375,245160.25,249466.75,250457.234375,256807.890625,252813.265625,0,0,null,21,"potential bp",null,null,476]
[736.85225049143,1142.39901123046,266221.625,200874.578125,269652.71875,187289.21875,208123.875,215491.421875,222962.5625,221852.328125,206667.671875,196698.015625,0,0,null,21,"potential bp",null,null,477]
[499.898277667963,1136.30100097656,260543,261166.515625,268840.5,259690.6875,252417.328125,264403.53125,249344.578125,246963.234375,241953.84375,234993.296875,0,0,null,21,"potential bp|C13 isotope #1",null,null,478]
[839.835997257948,1138.07299804687,229052.921875,251297.515625,249181.1875,228214.296875,251052.796875,229317.703125,249866.28125,266757.625,243321.34375,265746.125,0,0,null,21,"potential bp|C13 isotope #2",null,null,479]
[771.848278929686,1138.66000976562,227963.640625,257280.765625,230081.671875,214012.671875,215871.546875,215977.28125,243692.359375,216670.9375,239984.125,239640.5,0,0,null,21,"potential bp|C13 isotope #2",null,null,480]
[159.961011098397,1138.80666097005,225554.578125,210910.96875,241159.375,215622.515625,248712.4375,202175.21875,233746.765625,223770.234375,221764.53125,229998.234375,14203.58203125,16651.091796875,null,21,"sodium-formate|O18 isotope #1",null,null,481]
[975.810957842686,1137.92200927734,225953.28125,209195.8125,206383,198063.84375,240686.109375,203966.234375,240845.625,220725.890625,193440.203125,217791.046875,0,0,null,21,"potential bp|C13 isotope #1",null,null,482]
[907.823210266421,1136.4400024414,227950.15625,219619.84375,216645.421875,238371.984375,217878.03125,240413.453125,205660.53125,202832.984375,204540.234375,228091.5625,0,0,null,21,"potential bp|C13 isotope #2",null,null,483]
[1043.7988666632,1138.5560180664,235797.890625,217478.703125,206921.421875,208116.609375,183018.15625,184581.828125,194537.125,185131.984375,194077.515625,198708.953125,0,0,null,21,"potential bp|C13 isotope #2",null,null,484]
[363.923394627732,1140.75399169921,224021.671875,208650.03125,201872.21875,204122.3125,204309,180061.734375,189821.59375,214053.078125,192587.640625,181230.828125,0,0,null,21,"potential bp|O18 isotope #1",null,null,485]
[89.9567489712138,1138.43166097005,161692.828125,108835.34375,172277.171875,140042.1875,155961.40625,120161.9453125,155515.40625,169166.859375,161768.375,187299.875,18146.173828125,12905.2412109375,null,21,"fragment?",null,null,486]
[89.9818979882358,1136.08164469401,144288.734375,82768.9921875,162842.59375,122428.4140625,132477.9375,106731.5859375,147643.859375,143473.1875,147497.53125,170196.71875,12071.087890625,11573.8173828125,null,21,"fragment?",null,null,487]
[131.999254913926,1135.65167236328,145832.5,134667.3125,159760.0625,143100.046875,137860.328125,141843.359375,142458.65625,147349.015625,142551.640625,134290.765625,10076.484375,11863.369140625,null,21,"fragment?|C13 isotope #1",null,null,488]
[295.935931734994,1134.53598632812,116354.78125,147866.015625,125363.296875,149692.34375,135360.5,116271.484375,146700.71875,111347.734375,133515.140625,131439.421875,0,0,null,21,"sodium-formate|O18 isotope #1",null,null,489]
[157.927778355036,1137.54907226562,125262.2421875,89531.96875,146064.484375,120452.3671875,126706.4921875,103615.28125,127808.6953125,147640.90625,116742.6640625,134908.015625,0,10981.2998046875,null,21,"fragment?",null,null,490]
[91.9735629335733,1134.83249918619,98453.6875,117664.5546875,146400.40625,112845.7265625,100854.3984375,111446.34375,105388.1796875,117859.625,134262.8125,138382.453125,8616.5634765625,8377.2587890625,null,21,"fragment?|O18 isotope #1",null,null,491]
[204.08994289383,738.168798828125,{"v":25985052,"d":"2.60E+07"},{"v":21583086,"d":"2.16E+07"},{"v":20074118,"d":"2.01E+07"},{"v":22938832,"d":"2.29E+07"},{"v":22335724,"d":"2.23E+07"},{"v":23599702,"d":"2.36E+07"},{"v":26223044,"d":"2.62E+07"},{"v":21838890,"d":"2.18E+07"},{"v":30230172,"d":"3.02E+07"},{"v":23990484,"d":"2.40E+07"},0,0,null,22,"bp",null,1,492]
[187.063373327172,738.168096923828,7610410,6169408.5,5873932.5,6495155.5,6121185,6463705,7337713,6234631,8146061.5,6901342.5,0,0,null,22,"minus nh3",null,null,493]
[205.093264743793,738.026599121093,3153453,2534387,2405399.5,2828433,2669032.5,2730052,2967044,2668459,3669640.75,2888647.25,0,0,null,22,"bp|C13 isotope #1",null,null,494]
[188.066698512312,737.456201171875,926295.3125,732143.6875,720737.625,739647.625,753900.8125,817138.0625,903067.75,744206.5625,1030598.125,759783.4375,0,0,null,22,"minus nh3|C13 isotope #1",null,null,495]
[358.113505143186,743.442199707031,200061.265625,353792.1875,210292.34375,442654.53125,195966.5625,336548.65625,340254.6875,270463.59375,470947.21875,293273.71875,0,0,null,22,"potential bp",null,null,496]
[408.179934911189,737.740698242187,262924.21875,196175.4375,211262.28125,243560.015625,221817.234375,241085.421875,304391.71875,265565.28125,294720.125,296274.59375,0,0,null,22,"2-mer",null,null,497]
[145.05274262299,738.596203613281,270341.15625,213969.171875,174096.5,212890.8125,197644.171875,187420.375,246062.59375,173071.203125,229803.078125,236873.28125,0,0,null,22,"fragment?",null,null,498]
[205.087246501773,737.884393310546,184743.859375,179438.0625,131508.859375,187272.546875,191618.75,180353.34375,235750.203125,177882.703125,213781.6875,159557.375,0,0,null,22,"bp|N15 isotope #1",null,null,499]
[206.097043869223,737.600091552734,163838.921875,119363.3203125,91270.609375,114956.0703125,106065.15625,131476.640625,162438.359375,112506.625,116201.6875,125197.390625,0,0,null,22,"bp|C13 isotope #2",null,null,500]
[191.15219283707,847.686108398437,4909232,{"v":21223958,"d":"2.12E+07"},{"v":23908756,"d":"2.39E+07"},{"v":24754050,"d":"2.48E+07"},{"v":21883198,"d":"2.19E+07"},{"v":24540132,"d":"2.45E+07"},{"v":29436752,"d":"2.94E+07"},{"v":26468518,"d":"2.65E+07"},{"v":25945840,"d":"2.59E+07"},{"v":20972096,"d":"2.10E+07"},0,0,null,23,"bp",null,1,501]
[192.155539010886,848.539715576171,487546.9375,2101806.5,2340851.5,2469915.5,2168938.75,2333698.75,2800097,2505288.25,2627155.25,2068419.75,0,0,null,23,"bp|C13 isotope #1",null,null,502]
[150.051027813093,844.631334092882,0,114259.328125,83614.7578125,103743.296875,97364.6484375,172088.546875,116575.7890625,106257.234375,121080.078125,106612.8828125,0,0,null,23,"fragment?",null,null,503]
[636.298136941791,282.382501220703,1843607.875,{"v":17167470,"d":"1.72E+07"},1993147.875,2465942.5,1639050.25,2452171.5,2211300.25,{"v":29313248,"d":"2.93E+07"},2008038.5,1108757,0,0,null,24,"bp",null,1,504]
[653.324718593443,282.381600952148,2673059.5,{"v":14804829,"d":"1.48E+07"},2985651.5,3675938.25,2109107,3783009.75,3769130.25,{"v":17815776,"d":"1.78E+07"},2813347.75,1770777.625,0,0,null,24,"2M+NH3",null,null,505]
[637.301482759697,282.381604003906,671866.125,6320585,696731.8125,846826.4375,605760.3125,856772.625,844550.5,{"v":10678985,"d":"1.07E+07"},777429.4375,411933.40625,0,0,null,24,"bp|C13 isotope #1",null,null,506]
[654.328204963544,282.525100708007,962490.1875,5400794.5,995714.25,1383402.75,765037.75,1418233.625,1295889,6742284.5,997322.5,677670.3125,0,0,null,24,"2M+NH3|C13 isotope #1",null,null,507]
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[777.530924434574,434.94289855957,616281.4375,513013,421995.71875,415023.875,349019.34375,403120.65625,493619.9375,429368.5625,390448.21875,412701.15625,0,0,null,26,"779.55-H2",null,null,578]
[814.628497604893,436.935897827148,435389.625,443832.0625,615886.9375,486781.78125,614181,539570.3125,486230.8125,556915.6875,457395.96875,467503.34375,0,0,null,26,"815.64-H2|C13 isotope #1",null,null,579]
[820.581618754743,433.23430480957,485645.5625,422362.96875,610803.9375,463576.5625,495645.5625,565268.4375,454925.15625,519386.875,298483.34375,423595.09375,0,0,null,26,"822.60-H2",null,null,580]
[822.597454352081,433.945803833007,549185.1875,446124.3125,526181.25,472335.3125,577577.875,470279.125,448789.8125,523983.34375,391603.4375,450876.03125,0,0,null,26,"820.58+H2",null,null,581]
[756.586558740482,435.513000488281,484998.15625,474863.40625,386084,407465.28125,438722.5625,455850.84375,454820.28125,465222.125,577257.875,556061.875,0,0,null,26,"fragment?|C13 isotope #1",null,null,582]
[804.549726736647,433.609002007378,292826.25,209199.9375,483919.375,418978.3125,423417.78125,521436.75,333580.5625,288724.96875,0,242858.046875,0,0,null,26,"806.57-H2",null,null,583]
[739.551721050401,435.655596923828,435342.75,461774.125,303079.34375,326320.90625,317017.875,344894.6875,403359.65625,467800.90625,468562.1875,490212,0,0,null,26,"741.57-H2",null,null,584]
[798.632682646364,434.231298828125,335456.78125,441358.375,311284.78125,341457.78125,391118.3125,351640.59375,410625.625,369814,483670.25,415453.78125,0,0,null,26,"795.61+H2|C13 isotope #1",null,null,585]
[789.61538429409,435.192667643229,0,366346.46875,453409.09375,361493.6875,423919.40625,460849.75,346679.8125,375010.09375,385970.90625,336730.625,0,0,null,26,"786.60+H2|C13 isotope #1",null,null,586]
[522.070294952455,434.942196655273,199027.546875,439783.96875,402290.4375,423880.96875,380770.1875,381365.625,431056.53125,344461.28125,375863.8125,419594.8125,0,0,null,26,"fragment?|N15 isotope #2",null,null,587]
[761.590447461458,437.56255086263,0,328819,412216,252708.9375,437192.28125,353121.21875,334183.84375,333255.375,313552.875,304847.34375,0,0,null,26,"759.58+H2",null,null,588]
[841.647277383136,435.369400024414,408286.5625,362457.96875,333149.71875,341065.59375,314145.625,366994.65625,359135.90625,384562.09375,313327.53125,362115.3125,0,0,null,26,"838.63+H2|C13 isotope #1",null,null,589]
[778.534373122938,435.228195190429,350512.25,253165.28125,180473.78125,216805.78125,203693.96875,217479.46875,242197.453125,188219.125,204885.78125,188169.390625,0,0,null,26,"779.55-H2|C13 isotope #1",null,null,590]
[825.624632816094,435.369198608398,307192.5,331380.40625,350406.28125,236511.375,298824.5625,276381.625,348011.90625,281612.5625,289369.21875,324843.4375,0,0,null,26,"823.61+H2",null,null,591]
[116.047303174215,432.664700317382,321023.90625,176157.53125,155238.640625,173581.640625,208665.265625,167386.5,186544.34375,199258.765625,215571.109375,243691.078125,0,0,null,26,"fragment?",null,null,592]
[815.63964473601,438.643301391601,187787.125,241349.90625,287101.375,239793.09375,262237.5,309714.53125,259260.59375,297053.40625,218275.640625,214044.671875,0,0,null,26,"813.62+H2",null,null,593]
[765.567784988586,435.654598999023,180326.625,241519.4375,188495.828125,188522.6875,220263.421875,202790.953125,228778.046875,222500.109375,242250.53125,299924.40625,0,0,null,26,"767.58-H2",null,null,594]
[716.555458124182,438.21199645996,135365.140625,258339.90625,275419.9375,153797.828125,229639.4375,183228.296875,266710.03125,272022.96875,274451.3125,293175.21875,0,0,null,26,"fragment?",null,null,595]
[522.085708707686,434.230899047851,90887.3671875,220170.6875,101088.0703125,201502.046875,137335.15625,161643.546875,198917.25,149150.734375,182431.6875,219811.359375,0,0,null,26,"fragment?",null,null,596]
[287.282584758942,550.1498046875,{"v":28054274,"d":"2.81E+07"},{"v":11467725,"d":"1.15E+07"},{"v":20625934,"d":"2.06E+07"},{"v":21503252,"d":"2.15E+07"},{"v":23656556,"d":"2.37E+07"},{"v":16886544,"d":"1.69E+07"},{"v":27943622,"d":"2.79E+07"},9695180,{"v":22986740,"d":"2.30E+07"},{"v":16995974,"d":"1.70E+07"},0,0,null,27,"bp",null,1,597]
[288.285863427805,549.578802490234,5159880.5,2040912.125,3697622,4115658.5,4242235.5,3047918.75,5049992.5,1811565,4191311.25,3128607,0,0,null,27,"bp|C13 isotope #1",null,null,598]
[243.256394935456,547.436700439453,1549741.625,923143.75,1310944.625,1482104.375,1587557.5,1223129.5,1878359.125,748705.9375,1618300.5,885379.6875,0,0,null,27,"fragment?",null,null,599]
[289.289155121877,550.721704101562,381618.75,150258.671875,315116.625,297958.5625,337495.28125,272519.03125,417030.21875,123992.734375,291452.5,246465.921875,0,0,null,27,"bp|C13 isotope #2",null,null,600]
[331.308787862856,551.292712402343,365979.625,176345.5625,262718.875,296419.1875,326087.75,198168.34375,363195.28125,109729.484375,315636.84375,223107.4375,0,0,null,27,"potential bp",null,null,601]
[244.259654542406,546.147601318359,258654.015625,138980.359375,213689.890625,234918.1875,268326.3125,190070.203125,340962.40625,115188.8359375,248331.671875,117769.03125,0,0,null,27,"fragment?|C13 isotope #1",null,null,602]
[185.214388193611,551.436309814453,107661.453125,108822.1640625,140184.046875,163126.890625,154788.71875,180766.515625,158730.0625,148730.15625,172640.515625,129064.3515625,0,0,"CONTAMINANTDB_0064",27,"fragment?",null,null,603]
[225.944363744218,1163.64999389648,{"v":25288040,"d":"2.53E+07"},{"v":23131034,"d":"2.31E+07"},{"v":22770406,"d":"2.28E+07"},{"v":23037652,"d":"2.30E+07"},{"v":22771692,"d":"2.28E+07"},{"v":21816046,"d":"2.18E+07"},{"v":24661768,"d":"2.47E+07"},{"v":23413380,"d":"2.34E+07"},{"v":23859722,"d":"2.39E+07"},{"v":23284002,"d":"2.33E+07"},1260661.125,1253446,null,28,"bp",null,1,604]
[361.919218683994,1163.82499186197,8241237,7603984,8098814,7526115.5,7433534,7325055.5,7935850.5,7446021,7672405,7523597,177449.84375,165906.203125,null,28,"potential bp",null,null,605]
[362.922561623476,1161.83724698153,522263.90625,473767.96875,426288.125,470009.25,469023.625,438021.1875,482839.28125,404861.53125,426085.65625,423627.375,11016.7763671875,0,null,28,"potential bp|C13 isotope #1",null,null,606]
[226.093107297791,1160.58819025213,119707.84375,74332.4453125,142196.890625,166441.390625,193264.078125,118863.9296875,214437.734375,148333.0625,158250.640625,223486.765625,0,9962.552734375,null,28,"potential bp",null,null,607]
[414.204398092649,295.936602783203,{"v":12569322,"d":"1.26E+07"},7246076.5,{"v":12701150,"d":"1.27E+07"},7803156,{"v":20083172,"d":"2.01E+07"},{"v":13447838,"d":"1.34E+07"},{"v":11657503,"d":"1.17E+07"},6566046,{"v":24171576,"d":"2.42E+07"},{"v":13539088,"d":"1.35E+07"},0,0,null,29,"bp",null,1,608]
[431.230958973494,295.225,{"v":13387311,"d":"1.34E+07"},7761376,{"v":13546494,"d":"1.35E+07"},8821359,{"v":19183516,"d":"1.92E+07"},{"v":14762125,"d":"1.48E+07"},{"v":12083922,"d":"1.21E+07"},6365154.5,{"v":22782486,"d":"2.28E+07"},{"v":14173037,"d":"1.42E+07"},0,0,null,29,"2M+NH3",null,null,609]
[415.207689332233,295.936404418945,3208852.75,1816153.625,3258904,2025466.75,5350705,3528003.75,2795467.5,1619494.75,6343501,3514659.5,0,0,null,29,"bp|C13 isotope #1",null,null,610]
[432.234360118591,295.794900512695,3357753.25,2013647.125,3510662.25,2408472,4947466,3785528.25,3015520.75,1689611.5,6023738,3738736.5,0,0,null,29,"2M+NH3|C13 isotope #1",null,null,611]
[846.438588000005,295.701625823974,1814857.625,0,1779664.25,746318.6875,3438882.5,2118035,1388496,0,4972405,2429166.75,0,0,null,29,"potential bp",null,null,612]
[818.420654847145,298.910377502441,1152385.75,0,3625919.75,1909116.875,4285775,2955292,4150743,0,3786725.25,924777.5625,0,0,null,29,"potential bp",null,null,613]
[695.476338092358,295.08140258789,1153120.75,850333.75,854546.1875,537693.9375,1683556.125,833580.4375,1042934.4375,941233.5625,1898285.375,861228.5,0,0,null,29,"potential bp",null,null,614]
[118.078251831235,296.648797607421,621779.3125,362697.53125,624863.8125,379407.0625,1029172.0625,658419.75,551422.4375,355395.84375,1344490.5,754122.8125,0,0,null,29,"fragment?",null,null,615]
[433.237173483167,295.508801269531,510276.25,282174.125,547443.5,312175.34375,717082.0625,595754.5,464725.84375,176310.90625,878684.625,559512.75,0,0,null,29,"2M+NH3|C13 isotope #2",null,null,616]
[696.479726640515,295.366799926757,591572.5,397737.9375,421823.90625,253069.125,825035.4375,432409.625,491969.25,394941.75,876884.0625,407788.6875,0,0,null,29,"potential bp|C13 isotope #1",null,null,617]
[416.210606037241,296.079104614257,507616.21875,249409.21875,473555.9375,294772.375,779774.0625,479878.46875,356926.34375,154550.875,820435.75,488101.78125,0,0,null,29,"bp|C13 isotope #2",null,null,618]
[134.073231320294,295.938198852539,189270.390625,123850.6953125,243168.359375,112309.0859375,333040.34375,230934.15625,221298.140625,160933.5,452326.0625,232883.796875,0,0,null,29,"fragment?",null,null,619]
[280.131400260589,296.364794921875,239397.90625,186491.234375,252579.1875,157611.65625,353804.96875,281993.65625,200887,198290.625,450354.53125,316660.875,0,0,null,29,"fragment?",null,null,620]
[298.141947750869,296.933401489257,163972.875,100473.765625,184104.96875,98352.2265625,340376.84375,193491.109375,163311.03125,125198.0859375,433634.8125,216765.09375,0,0,null,29,"fragment?",null,null,621]
[225.209455441136,297.36060180664,360215.75,186538.171875,213953.75,233902.53125,273812.75,241261.078125,283145.09375,262234.5625,318696.8125,231530.65625,0,0,null,29,"fragment?",null,null,622]
[396.193917905135,296.79100036621,174550.6875,129446.03125,177027,92816.671875,278800.71875,178638.6875,138402.171875,114123.796875,345723.53125,164449.296875,0,0,null,29,"minus h2o",null,null,623]
[822.372131503906,298.909370422363,186222,0,323932.65625,185735.28125,338565.25,218924.234375,341093.9375,0,329077,179143.765625,0,0,null,29,"potential bp",null,null,624]
[848.443639833068,296.717992146809,116562.484375,0,89637.578125,0,224464.265625,148032.328125,0,0,267833.5,182842.546875,0,0,null,29,"potential bp|C13 isotope #2",null,null,625]
[155.069490092117,1499.625,{"v":19703376,"d":"1.97E+07"},{"v":22817786,"d":"2.28E+07"},{"v":23649644,"d":"2.36E+07"},{"v":22045958,"d":"2.20E+07"},{"v":19780072,"d":"1.98E+07"},{"v":20313990,"d":"2.03E+07"},{"v":22993540,"d":"2.30E+07"},{"v":22553158,"d":"2.26E+07"},{"v":21673662,"d":"2.17E+07"},{"v":21751612,"d":"2.18E+07"},0,0,null,30,"bp",null,1,626]
[177.051435378452,1499.19200439453,1581148.375,2065896.75,2002329.625,1957276.375,1782950.875,1736657.375,1951219.25,1962080.375,1824693.5,1893918.125,0,0,null,30,"2M+Na",null,null,627]
[156.072769041842,1500.05501708984,1333406,1568950.625,1656858.75,1542502.375,1318092.875,1414885.75,1601416.875,1532664.25,1543739.75,1497887.625,0,0,null,30,"bp|C13 isotope #1",null,null,628]
[109.063957989454,1501.98500569661,1201866.25,1348257.375,1379438.75,1302939,1139700.25,1262638,1327605,1351704.5,1291895.5,1369081.75,48833.1171875,41821.265625,null,30,"formic acid",null,null,629]
[199.033426110561,1498.76199951171,272564.375,314794.375,340848.375,314521.84375,323003.65625,307597.34375,332535.0625,328049.34375,328708.96875,322634.15625,0,0,null,30,"potential bp",null,null,630]
[156.066506371283,1498.61900634765,233941.921875,260520.703125,257727.8125,253685.5625,226102.765625,208846.171875,263103.84375,257876.109375,257302.9375,260768.84375,0,0,null,30,"bp|N15 isotope #1",null,null,631]
[155.154375030155,1497.61198730468,128726.2890625,80321.546875,102927.4296875,160628.859375,178928.109375,86434,98081.0390625,124391.515625,194063.625,202104.71875,0,0,null,30,"potential bp",null,null,632]
[310.139164206822,1499.48000488281,99773.59375,185426.421875,164556.546875,168998.75,127508.6953125,138862.53125,185949.453125,153315.015625,159019.953125,157333.546875,0,0,null,30,"2-mer",null,null,633]
[332.121101227766,1499.62501220703,76156.6875,161498.078125,177789.125,140504.25,120837.6953125,129902.0546875,153278.640625,147426.09375,113740.3515625,148616.71875,0,0,null,30,"potential bp",null,null,634]
[178.054637831296,1500.91599121093,94960.984375,142828.921875,133268.65625,118497.3046875,110930.28125,119671.8984375,117794.9921875,129188.3828125,113298.96875,113130.3984375,0,0,null,30,"2M+Na|C13 isotope #1",null,null,635]
[155.041222366143,1499.91099853515,123469.546875,124236.3203125,132786.59375,117554.7265625,118208.328125,102123.65625,117035.9296875,122871.875,112518.6015625,140642.546875,0,0,null,30,"centroid artefact",null,null,636]
[157.073886494759,1500.77199707031,86381.15625,135826.1875,108233.296875,101389.8828125,95284.8125,106710.7734375,94080.265625,121461.2578125,103209.2578125,117591.6640625,0,0,null,30,"bp|O18 isotope #1",null,null,637]
[225.033170304807,1499.76900634765,73203.953125,81954.25,122781.8125,69527.5,115292.46875,53116.0625,94007.2265625,60535.96875,82935.5859375,38983.08203125,0,0,null,30,"potential bp",null,null,638]
[193.025433763712,1500.19798583984,55313.73046875,103454.765625,88554.8671875,82530.0390625,92786.9140625,79874.90625,78345.1328125,76239.140625,78933.7109375,76332.1640625,0,0,null,30,"2M+K",null,null,639]
[155.097750241456,1500.77099609375,92178.5625,77188.46875,88241.84375,84602.3125,84423.9765625,65062.41015625,89870.6484375,92478.546875,91688.09375,95603.375,0,0,null,30,"centroid artefact",null,null,640]
[110.067309384249,1500.05399169921,68907.9609375,85268.3046875,92197.3125,69418.515625,66733.78125,72990.4765625,76813.0546875,72999.171875,63258.66015625,82581.0390625,0,0,null,30,"formic acid|C13 isotope #1",null,null,641]
[197.018071062334,843.26880493164,{"v":15014125,"d":"1.50E+07"},{"v":19077728,"d":"1.91E+07"},8865293,{"v":13378245,"d":"1.34E+07"},{"v":10834412,"d":"1.08E+07"},{"v":11205700,"d":"1.12E+07"},{"v":13480051,"d":"1.35E+07"},{"v":16032364,"d":"1.60E+07"},{"v":15577288,"d":"1.56E+07"},{"v":16801564,"d":"1.68E+07"},0,0,null,31,"bp",null,1,642]
[199.013864625506,843.411810302734,1389772.5,1745349.625,881558.0625,1180390.5,991462.5,1024096.125,1138012.625,1504811.75,1465770.375,1591141.75,0,0,null,31,"halogen (F) exchange (hydroxy)",null,null,643]
[179.991582988609,844.123010253906,1063526.375,1425967.5,617007.625,907734.1875,788591.1875,802398.5625,956142.3125,1116319.75,1039168.8125,1077482.5,0,0,null,31,"minus nh3",null,null,644]
[198.021290752428,843.696606445312,843428,1048047.5625,503271.1875,700840.75,612432.625,611995.1875,726935.5,860813.625,878794.75,960128,0,0,null,31,"bp|C13 isotope #1",null,null,645]
[107.970323851449,843.431710379464,100751.4140625,138896.3125,0,96153.21875,0,0,100572.203125,112497.40625,113769.3984375,116448.7265625,0,0,null,31,"fragment?",null,null,646]
[191.025279037191,641.58208211263,8055013.5,{"v":18777348,"d":"1.88E+07"},{"v":17016714,"d":"1.70E+07"},{"v":18971556,"d":"1.90E+07"},{"v":14901467,"d":"1.49E+07"},{"v":18204930,"d":"1.82E+07"},{"v":18126042,"d":"1.81E+07"},{"v":18462490,"d":"1.85E+07"},{"v":16841484,"d":"1.68E+07"},{"v":18917748,"d":"1.89E+07"},224072.859375,148759.796875,null,32,"bp",null,1,647]
[145.019762253355,644.704205322265,569935.625,2081937.125,1871187.875,2084157.25,1562505.5,1948100.75,1996984,2027588.375,1811093,2004780.625,0,0,null,32,"formic acid",null,null,648]
[192.028582375579,644.98950805664,381023.40625,1269127.75,1167388.5,1269988.375,1017456.75,1226533.375,1250680.75,1336188.75,1102372.625,1255021.75,0,0,null,32,"bp|C13 isotope #1",null,null,649]
[785.593779209597,636.132397460937,516441.03125,728383.4375,1019915.5,983676.9375,994794.9375,986826.8125,852889.3125,843626.75,688041.9375,668450.5625,0,0,null,32,"potential bp",null,null,650]
[193.021049118806,644.846899414062,239667.09375,897103.875,766540.4375,882505.0625,671808.6875,817255.5,886048.8125,877149.9375,840455.9375,844033,0,0,null,32,"halogen (F) exchange (hydroxy)",null,null,651]
[173.068855366856,643.132800292968,332594,316347.5625,414304.875,276643.5,351946.4375,282970.53125,351369.9375,369926.8125,265033.125,305878.9375,0,0,null,32,"fragment?",null,null,652]
[193.029421409415,640.644002278645,0,166243.296875,130103.984375,154043.078125,112297.9609375,128087.78125,137586.375,164117.015625,123349.8046875,164643.640625,0,0,null,32,"bp|O18 isotope #1",null,null,653]
[146.023111226562,642.390557183159,0,147853.171875,91921.3203125,113175.6171875,111113.15625,109446.6796875,130890.6328125,118938.7578125,117476.296875,118777.1484375,0,0,null,32,"formic acid|C13 isotope #1",null,null,654]
[147.015572863656,643.024678548177,0,103008.8828125,74434.671875,66402.359375,66422.6640625,92062.828125,96875.1640625,111271.1796875,106307.1640625,98661.5390625,0,0,null,32,"formic acid|S34 isotope #1",null,null,655]
[727.551787539297,424.647702026367,{"v":18685272,"d":"1.87E+07"},{"v":12287873,"d":"1.23E+07"},9482234,{"v":11792250,"d":"1.18E+07"},{"v":11162241,"d":"1.12E+07"},{"v":10676562,"d":"1.07E+07"},6950882.5,6677841,{"v":12770197,"d":"1.28E+07"},{"v":15794012,"d":"1.58E+07"},0,0,null,33,"bp",null,1,656]
[729.567363079603,430.092504882812,9123306,5887405.5,4606450,5501838.5,4862925.5,4901445,4904203,5624248.5,6633528,5835317.5,0,0,null,33,"double bond",null,null,657]
[728.555197808615,424.791201782226,8586242,5902786.5,4073221.5,5460969.5,4971403.5,4954293,3172505.5,2998037.25,6009641.5,7299246,0,0,null,33,"730.57-H2",null,null,658]
[354.056349210637,424.64400024414,7807033,2375600.5,3740259.75,3343712.5,2191557.5,1351674.25,2524824.75,3709320.5,3073313.5,3316727,0,0,null,33,"fragment?",null,null,659]
[660.52070475648,430.665905761718,7402834,3836142.5,3336856.75,2218366.75,2532367.75,2139266.25,3775566.25,3187302,4093888.75,4108988.75,0,0,null,33,"662.54-H2",null,null,660]
[881.593409909198,431.80930480957,4538067,1225026.5,1346333.875,1113297.875,1465796.5,1171650.25,940901.8125,1117114.875,942525.625,1073111.125,0,0,null,33,"potential bp",null,null,661]
[730.57098917116,429.94920349121,3969604.75,2566328.75,2126655.5,2485800,2162914,2202367,2167925.75,3223387.25,2967202,2744584,0,0,null,33,"728.56+H2",null,null,662]
[661.524094971072,430.808505249023,2882167,1503641.75,1333905.75,787185.3125,1058277.375,802325.6875,1356835.875,1259928.75,1697547,1623683,0,0,null,33,"662.54-H2|C13 isotope #1",null,null,663]
[743.547069616928,429.949499511718,2138290.5,1207561.75,748341.1875,1063398.875,931832.125,1073461.25,980785.9375,1648866.25,1335633.375,1332151.75,0,0,null,33,"oxidation/reduction",null,null,664]
[743.547270477484,428.371002197265,2138290.5,1207561.75,748341.1875,1063398.875,1016006,1056391.25,980785.9375,1220020,818197.75,1332151.75,0,0,null,33,"oxidation/reduction",null,null,665]
[662.537840219668,430.665905761718,1694314.75,464749.0625,949406.375,629261.4375,637525.625,378530.875,691699.25,516039.1875,685345.8125,527801.25,0,0,null,33,"660.52+H2",null,null,666]
[699.520521083401,429.806301879882,1472285,722149.0625,398629.59375,496704.625,483887.375,661196.5625,530223.1875,1151808,867677.25,989377.8125,0,0,null,33,"natural alkane chains",null,null,667]
[126.04292089664,432.094003295898,1469654,987691.0625,874714.125,1036568.4375,969014.0625,977757.25,850926.75,947319.25,934395.3125,870418.9375,0,0,null,33,"fragment?",null,null,668]
[725.536196074937,429.519100952148,1410263.625,691668.0625,418178.65625,565680.75,527598.6875,635466.5,515744.34375,936493.4375,676086.9375,903040.625,0,0,null,33,"double bond",null,null,669]
[355.059822961725,426.795001220703,1407327.125,479155.25,721894.9375,649823,413930.59375,281621.21875,498310.21875,752006.0625,588512.375,700308.6875,0,0,null,33,"fragment?|C13 isotope #1",null,null,670]
[242.090444367745,432.235903930664,1394198.5,897279.75,786318.9375,964006,809051.8125,988414.125,752532.875,810309,884671.125,808598.75,0,0,null,33,"fragment?",null,null,671]
[715.515640729011,427.79810180664,1333005.5,604447.625,370928.96875,515627.09375,497334.4375,548693.125,489561.09375,799208.75,554333.25,641468.3125,0,0,null,33,"fragment?",null,null,672]
[220.114101936643,430.092803955078,995380.875,534058.25,463574.90625,608835,465433.75,437353.78125,400818.6875,626338.75,519057.3125,604262.75,0,0,null,33,"fragment?",null,null,673]
[744.550083602992,427.79810180664,981097.6875,492642.78125,350501.65625,530978.6875,517194.75,494406.59375,502690.03125,716499.875,607564.5,589381.3125,0,0,null,33,"oxidation/reduction|C13 isotope #1",null,null,674]
[791.546389191496,428.515603637695,890668.125,357601,283150.3125,247476.21875,289945.59375,263055.8125,325347.28125,388836.1875,477043.71875,496960.375,0,0,null,33,"potential bp",null,null,675]
[632.489377052665,430.809103393554,874748.0625,394142.21875,234662.421875,172642.71875,199241,240704.421875,349004.9375,439193.40625,505443.46875,478253,0,0,null,33,"fragment?",null,null,676]
[700.523974523145,429.662802124023,621875.5625,343457.625,168778.546875,242419,225069.3125,269343.0625,235141.125,497871.96875,351463.375,416749.15625,0,0,null,33,"natural alkane chains|C13 isotope #1",null,null,677]
[123.079643427107,427.883918762207,367136.78125,213800.5625,287399.84375,382315.65625,343105.875,343827.90625,278864.28125,308687.1875,322583.4375,273183.59375,81270.0078125,93637.53125,null,33,"fragment?",null,null,678]
[356.052587410486,427.511001586914,358028.5,115873.4921875,193617.78125,139435.515625,80340.359375,56502.7265625,95133.171875,167909.875,131914.09375,161876.1875,0,0,null,33,"fragment?|S34 isotope #1",null,null,679]
[753.567141856236,430.660305786132,339927.21875,241565.390625,185515.390625,193925.5625,196559.671875,166312.375,190002.84375,344799.4375,196030.453125,275594.875,0,0,null,33,"potential bp",null,null,680]
[796.582801050269,432.670227050781,337367.90625,183593.765625,243390.296875,177079.90625,170036.625,193935.125,0,137116.6875,214417.203125,222676.34375,0,0,null,33,"potential bp",null,null,681]
[109.063955102033,426.809834798177,306233.25,206230.265625,282726.96875,262086.796875,271100.59375,231273.140625,264267.6875,237142.140625,246191.984375,279123.875,164709.40625,172908.984375,null,33,"fragment?",null,null,682]
[898.605993727633,427.654000854492,132372.109375,91521.3671875,134710.484375,156278.90625,114318.1171875,153822.875,97285.28125,115110.5234375,130392.796875,123433.171875,0,0,null,33,"potential bp",null,null,683]
[315.204758413851,629.846398925781,1342931.375,9827549,937754.25,900414.5,3223798.25,2250107.5,2015367.25,{"v":18265080,"d":"1.83E+07"},2309067.75,1606038.75,0,0,null,34,"bp",null,1,684]
[316.208030070479,623.98798828125,236530.015625,1677475.5,463226.84375,253226.828125,565852,322232,345569,3093552.25,404750.375,281973.125,0,0,null,34,"bp|C13 isotope #1",null,null,685]
[152.033434093323,539.718695068359,8477819,{"v":10872205,"d":"1.09E+07"},{"v":17300236,"d":"1.73E+07"},{"v":13004499,"d":"1.30E+07"},{"v":13040231,"d":"1.30E+07"},{"v":12146114,"d":"1.21E+07"},8759104,{"v":14403992,"d":"1.44E+07"},6880349.5,{"v":10253099,"d":"1.03E+07"},0,0,null,35,"bp",null,1,686]
[153.036775888469,539.575793457031,458336.96875,566354.5625,921300,696868.5,733132.625,719782.375,453166.34375,776983.125,370006.0625,591473.1875,0,0,null,35,"bp|C13 isotope #1",null,null,687]
[523.365230094522,538.115776909722,0,269923.3125,483921.1875,345306.25,326187.46875,319095.90625,350651.40625,333227.78125,208091.40625,364128.65625,0,0,null,35,"521.35+H2",null,null,688]
[175.066716169283,534.429809570312,295000.25,356107.8125,359220.59375,327041.8125,379352.03125,313478,447770.40625,357506.875,384963.34375,268616.46875,0,0,null,35,"potential bp",null,null,689]
[153.030484275732,538.275336371527,0,161160.640625,230117.703125,201848.640625,198384.046875,158950.53125,137634.375,210723.875,112479.96875,146408.296875,0,0,null,35,"bp|N15 isotope #1",null,null,690]
[521.348688468913,541.451680501302,0,112768.203125,199572.296875,180223.703125,141268.671875,214387.203125,168427.65625,144238.21875,144074.75,133163.84375,0,0,null,35,"523.37-H2",null,null,691]
[275.225089566167,541.718212890625,148716.8125,125704.828125,147445.90625,143180.203125,205780.09375,206474.171875,137181.921875,137192.34375,134145.15625,117849.4609375,0,0,null,35,"potential bp",null,null,692]
[567.332522738927,533.033772786458,0,95340.96875,195237.609375,126883.328125,117775.5,162969.4375,144443.171875,108866.328125,86894.4296875,80438.90625,0,0,null,35,"potential bp",null,null,693]
[193.05997183339,537.352241516113,0,87511.609375,99698.578125,91761.9765625,94562.65625,77502.3203125,62067.83984375,100082.171875,0,69236.3359375,0,0,null,35,"2M+ACN+H",null,null,694]
[105.042533458282,1020.88499450683,9581815,{"v":16375450,"d":"1.64E+07"},{"v":17192636,"d":"1.72E+07"},{"v":16854710,"d":"1.69E+07"},{"v":15473385,"d":"1.55E+07"},{"v":16321136,"d":"1.63E+07"},{"v":16387019,"d":"1.64E+07"},{"v":16666768,"d":"1.67E+07"},{"v":15936537,"d":"1.59E+07"},{"v":15649140,"d":"1.56E+07"},93458.1796875,136470.921875,null,36,"bp",null,1,695]
[75.0320253932762,1017.31363192471,3457406.5,5006251.5,5647046,5164012,5641490.5,5792538,4659958,5228155.5,5169321,4641766.5,54317.12109375,0,null,36,"fragment?",null,null,696]
[283.07273864592,1017.46301269531,154056.125,1655658,563552.6875,1397090.125,580041.875,1617149.5,887914.6875,1738055.125,1121758.5,1622880,0,0,null,36,"potential bp",null,null,697]
[87.0320114916713,1022.4100036621,342670.96875,626731.125,685416.5625,671080,594311.875,647429.125,653109.5,666692.875,591549,608678.9375,0,0,"CONTAMINANTDB_0013",36,"minus h2o",null,null,698]
[106.045809031257,1023.28499755859,322738.28125,634464.625,630775.6875,622797.375,586864.4375,602501.3125,586891.625,611770.5625,613902.8125,577226.0625,0,0,null,36,"bp|C13 isotope #1",null,null,699]
[284.076180316201,1017.02600708007,17984.99609375,155645.09375,54279.2421875,141830.546875,52014.49609375,163229.515625,85641.5703125,157548.0625,103047.640625,165036.421875,0,0,null,36,"potential bp|C13 isotope #1",null,null,700]
[105.090025974341,1023.42799682617,57266.0078125,83147.671875,137406.21875,98529.7265625,116385.1171875,135324.296875,77224.234375,157950.734375,144580.390625,119901.34375,0,0,null,36,"centroid artefact",null,null,701]
[76.0353725213677,1018.33600463867,90423.734375,121286.1484375,143677.265625,124643.5546875,139628.03125,135089.5,123648.890625,126833.2734375,142853.859375,132115.8125,0,0,null,36,"fragment?|C13 isotope #1",null,null,702]
[107.046739347537,1022.40900268554,72137.4609375,127038.8046875,128744.4375,128033.5703125,127498.4765625,136735.34375,128376.9296875,136311.25,134019.4375,121365.5546875,0,0,null,36,"bp|O18 isotope #1",null,null,703]
[369.059050934668,1021.68598632812,26812.2109375,81645.265625,134886.9375,85039.171875,85618.6328125,84721.609375,83650.6875,109198.625,55351.4765625,84205.0703125,0,0,null,36,"potential bp",null,null,704]
[116.05855703666,1017.90098876953,54928.9921875,86817.6484375,97547.796875,93473.78125,83481.09375,107487.953125,81051.1953125,85102.578125,88333.609375,75809.4765625,0,0,null,36,"potential bp",null,null,705]
[210.085304565305,1021.61334228515,0,56335.94921875,60040.828125,58996.390625,65364.23828125,55694.7578125,62281.7265625,72799.6015625,66945.234375,64160.97265625,0,0,null,36,"2-mer",null,null,706]
[106.039516434561,1022.11700439453,29920.23046875,71921.0625,57225.359375,63292.3046875,63536.359375,66254.9453125,72110.796875,68356.34375,55236.68359375,65685.75,0,0,null,36,"bp|N15 isotope #1",null,null,707]
[770.60256986671,1018.91300048828,19363.8515625,53184.46875,45898.59375,56653.51171875,45319.95703125,44381.59765625,52198.3046875,68505.546875,59781,50109.10546875,0,0,null,36,"potential bp",null,null,708]
[320.051018435655,1017.25666639539,0,62196.47265625,57873.2578125,46805.59375,23504.98046875,49246.82421875,48322.53125,61981.625,46249.42578125,49791.1640625,0,0,null,36,"potential bp",null,null,709]
[838.628400715055,1014.96500854492,18648.431640625,60838.00390625,41689.33984375,59263.6796875,41780.26953125,44496.859375,50558.10546875,61080.34375,51656.6171875,47936.8515625,0,0,null,36,"potential bp",null,null,710]
[425.093643003076,1020.32111273871,0,52614.9921875,51719.3828125,28525.89453125,34731.00390625,26518.375,45317.03125,51102.4921875,27282.138671875,48234.68359375,0,0,null,36,"potential bp",null,null,711]
[237.096244082768,1019.35111490885,0,50197.39453125,43334.2734375,48742.1796875,47356.1796875,40173.84765625,51764.30078125,46744.4296875,40856.328125,37533.26171875,0,0,null,36,"potential bp",null,null,712]
[77.0362537681391,1016.44889322916,0,23480.34375,35704.39453125,31523.92578125,31626.154296875,29554.701171875,27409.03125,34519.453125,27967.34375,24469.830078125,0,0,null,36,"fragment?|O18 isotope #1",null,null,713]
[133.037502331082,979.133197021484,3159988.75,{"v":17039718,"d":"1.70E+07"},{"v":14259428,"d":"1.43E+07"},{"v":14462514,"d":"1.45E+07"},{"v":12384050,"d":"1.24E+07"},{"v":12851678,"d":"1.29E+07"},{"v":13751615,"d":"1.38E+07"},{"v":16230083,"d":"1.62E+07"},{"v":13679409,"d":"1.37E+07"},{"v":16017864,"d":"1.60E+07"},0,0,null,37,"bp",null,1,714]
[334.066681425968,979.138891601562,73707.28125,1477853.125,1218133.625,736454.6875,1109101.125,879547.4375,1470212.375,1934107,1438978.25,1193243.125,0,0,null,37,"potential bp",null,null,715]
[115.026922813082,979.133197021484,297409.5,1670977.375,1422250.625,1391861.125,1302809.25,1360028.375,1376901.625,1718218.25,1434453.625,1649088,0,0,null,37,"minus h2o",null,null,716]
[259.045894771397,979.208889431423,0,1020811,1007681.5,778069,768690.8125,623994.0625,852598.4375,1023514.5625,931752.0625,664555.0625,0,0,null,37,"potential bp",null,null,717]
[87.0320043982094,979.424395751953,145583.953125,864169,753085.125,712186.125,665421.5625,642579.5,665648,836778.0625,737491.125,798115.375,0,0,"CONTAMINANTDB_0013",37,"formic acid",null,null,718]
[480.135694211929,982.381001790364,0,500554.25,482072.71875,260027.1875,300455.21875,232963.921875,514955.21875,605648.25,477913.78125,782299.4375,0,0,null,37,"potential bp",null,null,719]
[467.104003679373,978.41621907552,0,630107.1875,428006.3125,254827.703125,342625.6875,234154.953125,527619,755493.3125,539542,470797.25,0,0,null,37,"potential bp",null,null,720]
[134.040822520424,979.561999511718,142460.640625,723196.5625,618440.5625,568098.6875,562451.3125,575657.1875,569864.3125,704811.1875,589715.8125,696075.625,0,0,null,37,"bp|C13 isotope #1",null,null,721]
[405.11489880777,982.855997721354,0,361438.65625,485533.875,270493.9375,267482.5,215680.015625,427610.84375,366878.09375,370838.8125,401931.09375,0,0,null,37,"potential bp",null,null,722]
[270.067617292619,975.567803955078,72759.5859375,311376.96875,297253.03125,245261.40625,360178.9375,192629.65625,367158.21875,167569.3125,365774.3125,224435.4375,0,0,null,37,"potential bp",null,null,723]
[833.594071480614,975.012200927734,50877.140625,142085.71875,174971.53125,185388.1875,165666.015625,202056.8125,193077.359375,205319.796875,183890.703125,127781.8984375,0,0,null,37,"potential bp",null,null,724]
[521.195759975064,977.136199951171,78904.359375,143385.984375,192100.78125,83136.8671875,137906.96875,103758.1640625,107448.9296875,142465.34375,131951.203125,158027.25,0,0,null,37,"potential bp",null,null,725]
[73.0163853417693,978.705303955078,22555.078125,120598.4453125,86422.765625,111719.28125,96103.7421875,127366.8984375,124578.0078125,134248.25,99170.7265625,121415.0234375,0,0,null,37,"fragment?",null,null,726]
[135.041762553129,978.575113932291,0,109380.4609375,114695.9296875,87714.09375,124799.15625,123762.2421875,87373.265625,120957.0390625,112285.0546875,119409.3984375,0,0,null,37,"bp|O18 isotope #1",null,null,727]
[225.944343416941,1188.68083699544,{"v":16959952,"d":"1.70E+07"},{"v":13136821,"d":"1.31E+07"},{"v":15388524,"d":"1.54E+07"},{"v":15916659,"d":"1.59E+07"},5989708.5,{"v":14518261,"d":"1.45E+07"},{"v":14730935,"d":"1.47E+07"},{"v":16328329,"d":"1.63E+07"},{"v":14846731,"d":"1.48E+07"},{"v":12158363,"d":"1.22E+07"},1384925.75,1282386.125,null,38,"bp",null,1,728]
[157.956789822952,1188.80583699544,{"v":13060885,"d":"1.31E+07"},{"v":11285367,"d":"1.13E+07"},{"v":11763438,"d":"1.18E+07"},{"v":11931156,"d":"1.19E+07"},8808552,{"v":11191208,"d":"1.12E+07"},{"v":11574799,"d":"1.16E+07"},{"v":12738661,"d":"1.27E+07"},{"v":11109589,"d":"1.11E+07"},9386328,1954828.125,1931905.5,null,38,"sodium-formate",null,null,729]
[429.90649841646,1185.6875,6991767.5,5663465.5,5387041.5,5660633.5,5547613.5,5681343.5,5939476,5983754.5,5587885.5,5010949,119805.28125,111152.359375,null,38,"potential bp",null,null,730]
[361.919211311078,1186.63834635416,5551604,5350828.5,4885263.5,5147151,5059017,4639200,4841304,5211058.5,5080405,4732547.5,186004.25,162199.3125,null,38,"potential bp",null,null,731]
[293.931831110694,1186.64334106445,4160001.25,3602348.5,3574007.75,3931388,3646905.75,3943721,3644224.5,4147240,3702830.5,3654761.5,241071.234375,222662.65625,null,38,"sodium-formate",null,null,732]
[419.877741926828,1190.44833374023,91283.46875,106738.53125,96765.484375,86123.4296875,105085.390625,105501.421875,113967.2421875,95727.15625,105600.8984375,113490.8359375,16977.083984375,14636.2666015625,null,38,"potential bp",null,null,733]
[159.961025689771,1190.58665974934,99334.84375,89418.0859375,83755.8359375,90110.578125,83831.53125,95383.0625,77684.34375,98402.328125,96535.4375,78407.2421875,14800.3642578125,16660.037109375,null,38,"sodium-formate|O18 isotope #1",null,null,734]
[351.890409686713,1191.8208211263,78490.6875,92798.6953125,98193.9921875,91555.75,91007.15625,95973.5,80220.7734375,84321.5390625,89331.421875,90006.4140625,22348.6953125,16774.431640625,null,38,"potential bp",null,null,735]
[471.917185821384,1187.69599609375,35733.29296875,72553.953125,59212.28125,65936.15625,61424.75,67334,60104.8828125,70571.0390625,61969.3984375,62206.75390625,0,0,null,38,"473.93-H2",null,null,736]
[473.932868080395,1188.708984375,37557.62890625,45757.66796875,43539.75390625,54352.26953125,47281.921875,46128.61328125,43224.83203125,41803.765625,37369.69140625,34047.984375,0,0,null,38,"471.92+H2",null,null,737]
[229.204311221601,682.557202148437,612711.875,8855273,558684.4375,713545,558631,720267,505546.4375,{"v":16124537,"d":"1.61E+07"},618466.5625,408858.71875,0,0,null,39,"bp",null,1,738]
[704.582666131859,483.469109429253,0,6570137.5,{"v":15813076,"d":"1.58E+07"},{"v":14665667,"d":"1.47E+07"},{"v":14578501,"d":"1.46E+07"},{"v":13288454,"d":"1.33E+07"},{"v":10478580,"d":"1.05E+07"},8405286,7932269.5,6770794,0,0,null,40,"bp",null,1,739]
[705.58666607242,483.469109429253,0,2890332,6844766,6195191.5,6328337,5733736.5,4303800,3632514.5,3505346.5,3016514,0,0,null,40,"bp|C13 isotope #1",null,null,740]
[730.598700566097,484.422553168402,0,4850052.5,6240727,5130566,5136665.5,4844649.5,5368327,5036033.5,3810808.5,5096354,0,0,null,40,"728.58+H2",null,null,741]
[718.598752495869,480.131774902343,0,1851626.75,5291784,3983082.75,4295679.5,3750111,2781712,2750234.75,1992642.5,1839051.25,0,0,null,40,"methylation (-H2O)",null,null,742]
[731.602153899334,483.945553249782,0,2253776.75,2755549,2195043.75,2373911,2237295.5,2341107.25,2304799.75,1727904.125,2325032.25,0,0,null,40,"728.58+H2|C13 isotope #1",null,null,743]
[719.602521021351,480.927551269531,0,816350.75,2235312.5,1760670.75,1937408.75,1631257.625,1235247.25,1179099.875,872068.5,817597.125,0,0,null,40,"methylation (-H2O)|C13 isotope #1",null,null,744]
[728.582507941949,485.376444498697,0,1555345.5,1511313.125,1215527.5,1369221.375,1367068.625,1629159,1600952.875,1389284.5,1728807.5,0,0,null,40,"730.60-H2",null,null,745]
[706.589894936465,483.151994493272,0,676563.5,1578265.625,1363174.625,1497950.75,1310976.125,986695.625,885649.5,770021.9375,670724,0,0,null,40,"bp|C13 isotope #2",null,null,746]
[690.568406025889,486.805775960286,0,461941.53125,1136676.75,936763.8125,969203.0625,941304.75,729428.625,591560.375,559289.125,451094.1875,0,0,null,40,"methylation (-H2O)",null,null,747]
[744.613534924796,481.880442301432,0,415566.1875,451876.875,325565.15625,366087.71875,390269.59375,394488,415984.40625,287640,376117.125,0,0,null,40,"acetone condisation after dehydration",null,null,748]
[352.291887312855,482.198438856336,0,189790.703125,389812,405652.0625,320599.53125,334746.125,281044.65625,212816.625,187963.25,159890.203125,0,0,null,40,"multi-charged (2)",null,null,749]
[707.592855688377,483.786885579427,0,113529.1640625,283134.1875,247709.625,240842.515625,234994.078125,173369.765625,178977.375,126533.421875,120241.21875,0,0,null,40,"bp|C13 isotope #3",null,null,750]
[745.617858739788,481.563327365451,0,178150.4375,237458.65625,173389.28125,194094.625,154403.65625,181997.59375,207097.609375,113245.8203125,172236.25,0,0,null,40,"acetone condisation after dehydration|C13 isotope #1",null,null,751]
[758.62925407105,478.063666449652,0,169092.171875,201461.4375,153526.328125,230248.25,189426.734375,126853.3203125,152464.875,91361.8203125,125024.609375,0,0,null,40,"potential bp",null,null,752]
[349.286511512753,489.030663384331,0,179466.03125,191286.515625,174541.75,181164.484375,137188.9375,187104.578125,199781.84375,193624.71875,197931.90625,0,0,null,40,"fragment?",null,null,753]
[352.793386873805,483.628221299913,0,79868.4296875,154644,164101.90625,120831.3671875,153192.5,140591.796875,71913.890625,89659.0625,57877.1875,0,0,null,40,"multi-charged (2)|C13 isotope #1",null,null,754]
[122.047989178895,531.428497314453,{"v":15581291,"d":"1.56E+07"},{"v":13072095,"d":"1.31E+07"},{"v":11020853,"d":"1.10E+07"},{"v":12596560,"d":"1.26E+07"},{"v":11131015,"d":"1.11E+07"},{"v":11969854,"d":"1.20E+07"},{"v":15037492,"d":"1.50E+07"},{"v":12064737,"d":"1.21E+07"},{"v":14326924,"d":"1.43E+07"},{"v":14397623,"d":"1.44E+07"},0,0,null,41,"bp",null,1,755]
[123.051319436251,531.5708984375,976700.4375,864900.6875,756750.875,809128.5625,760060.1875,768119.4375,993838.0625,782691.0625,990801.0625,877797.3125,0,0,null,41,"bp|C13 isotope #1",null,null,756]
[271.287688325018,536.859704589843,599070.625,363726.09375,517165.46875,687774.875,657268.9375,506291.90625,958498.4375,327025.53125,638027.4375,345858.5625,0,0,null,41,"potential bp",null,null,757]
[285.267015082238,537.716314697265,341899.5,165732.75,262457.8125,261468.65625,277666.625,251971.1875,400911.53125,125976.71875,297715.65625,234257.328125,0,0,null,41,"potential bp",null,null,758]
[285.303375981262,539.86079711914,191284,290362.78125,178270.09375,230165.5625,200283.90625,209767.203125,245605.578125,261287.09375,270223.8125,258077.21875,0,0,null,41,"potential bp",null,null,759]
[79.0421951381155,531.902815385298,241931.921875,115907.5703125,119894.0703125,112948.875,107257.0078125,104058.15625,146595.28125,115903.640625,164119.703125,117361.8046875,49561.01953125,0,null,41,"CONH",null,null,760]
[241.277073414669,529.712701416015,140976.984375,82621.578125,123792.3125,132322.703125,151749.6875,105308.2578125,84233.65625,103176.9140625,120058.203125,66231.2578125,0,0,null,41,"potential bp",null,null,761]
[123.045021747518,531.714202880859,117322.0859375,106754.6328125,69298.9453125,95281.9375,66218.796875,77263.421875,105664.8125,90286.875,126547.78125,105527.2890625,0,0,null,41,"bp|N15 isotope #1",null,null,762]
[122.146938904909,531.298385620117,85099.4921875,57650.375,0,70384.265625,0,58761.8046875,65393.13671875,49017.14453125,80271.1953125,74817.984375,0,0,null,41,"potential bp",null,null,763]
[727.551821340729,335.8999078924,7212019.5,{"v":10524607,"d":"1.05E+07"},8079247,9467841,8992350,9230260,8128401.5,{"v":15224395,"d":"1.52E+07"},7256271,8650201,77952.640625,0,null,42,"bp",null,1,764]
[729.567475581056,331.322900390625,2571675.25,3147131.5,2528503.75,3303286.5,3109232,2986707.25,2579915,4650133.5,2701911.75,1932850.125,0,0,null,42,"double bond",null,null,765]
[730.571111259666,330.036798095703,1132010,1473942.875,1134327.125,1429976,1470996.125,1413077.625,1277432.625,2062117.125,1285144.5,855345.875,0,0,null,42,"double bond|C13 isotope #1",null,null,766]
[743.546742722536,332.033200073242,878635.5,1001652.25,831607.5625,998229.9375,850805.25,902765.125,942169.3125,1370647,808800.5,848608.9375,0,0,null,42,"oxidation/reduction",null,null,767]
[795.578224973914,329.035098266601,336637.03125,424971.625,219492.828125,293060.6875,243886.78125,213558.25,334506.4375,480104.5625,415270.78125,299007.5625,0,0,null,42,"potential bp",null,null,768]
[701.536667333529,327.037301635742,197414.53125,211081.265625,131016.6953125,142466.5,106263.1953125,153320.46875,172425.9375,304204.34375,197506.59375,139802.625,0,0,null,42,"fragment?",null,null,769]
[264.104634084411,1982.8330078125,{"v":11602606,"d":"1.16E+07"},{"v":13709821,"d":"1.37E+07"},{"v":12809277,"d":"1.28E+07"},{"v":13592113,"d":"1.36E+07"},{"v":12808421,"d":"1.28E+07"},{"v":12400721,"d":"1.24E+07"},{"v":13359726,"d":"1.34E+07"},{"v":14339165,"d":"1.43E+07"},{"v":12587834,"d":"1.26E+07"},{"v":11961314,"d":"1.20E+07"},0,0,null,43,"bp",null,1,770]
[265.107925741721,1982.40400390625,1433155.375,1735020.75,1677817.625,1696524.75,1632215.375,1572687.75,1683069.875,1822559.5,1623714.375,1544922,0,0,null,43,"bp|C13 isotope #1",null,null,771]
[132.052244396623,1982.40599365234,1406610.625,1492651.75,1535124.75,1521357.625,1464734,1326653.5,1537036.5,1696290.875,1405835.875,1436170.25,0,0,null,43,"multi-charged (2)",null,null,772]
[121.063993860603,1984.56002197265,844311,999246.0625,954533.375,991268.4375,931832.9375,936850.625,967736.8125,1033368.375,864370.625,874680.9375,0,0,null,43,"fragment?",null,null,773]
[266.100372081796,1983.26300048828,527015.125,604487.25,599280.1875,619120.3125,517822.03125,538485.125,594295.4375,675143.5,556012.4375,506311.40625,0,0,null,43,"halogen (F) exchange (hydroxy)",null,null,774]
[143.04050449256,1983.1230102539,359340.84375,384886.21875,391004.90625,409685.6875,384165.59375,361075.71875,377000.09375,395764.96875,366344.78125,333493.21875,0,0,null,43,"fragment?",null,null,775]
[132.553882679621,1982.98000488281,188003.875,198589.015625,227622.0625,248614.171875,204809.1875,171883.59375,186923.125,194952.3125,200536.5625,188109.71875,0,0,null,43,"multi-charged (2)|C13 isotope #1",null,null,776]
[264.292426811931,1986.13900146484,29770.404296875,98055.15625,78394.9609375,99680.7421875,87745.0703125,105953.3125,105539.7109375,121392.3828125,110488.890625,104422.1640625,0,0,null,43,"potential bp",null,null,777]
[266.111516165906,1984.55900878906,62494.33203125,110806.5234375,85736.265625,92018.7578125,74179.234375,92145.25,80643.2109375,86404.109375,89496.1328125,79252.375,0,0,null,43,"bp|C13 isotope #2",null,null,778]
[267.10359245056,1982.5490234375,75939.96875,62729.83203125,84231.7421875,75878.015625,78905.0625,72670.28125,77731.515625,93209.78125,71798.9453125,59941.078125,0,0,null,43,"halogen (F) exchange (hydroxy)|C13 isotope #1",null,null,779]
[133.050150765385,1982.25599365234,59155.49609375,93162.4140625,69744.2890625,64074.34765625,65911.5390625,66802.375,84724.9296875,68617.296875,63589.34375,65375.3671875,0,0,null,43,"multi-charged (2)|N15 isotope #1",null,null,780]
[263.916980161958,1985.13500976562,25402.498046875,72148.734375,58791.01953125,75890.515625,60193.515625,72978.703125,67104.90625,82921.75,75279.5546875,78650.2265625,0,0,null,43,"fragment?",null,null,781]
[122.067357474201,1982.40101318359,59565.63671875,54581.8515625,66578.3359375,53373.265625,61603.7734375,51167.29296875,62811.34375,69683.9140625,57174.39453125,58292.7109375,0,0,null,43,"fragment?|C13 isotope #1",null,null,782]
[315.204758371526,651.846002197265,808027.625,7183051.5,937754.25,900414.5,1218557.25,1145981,973021.4375,{"v":13810532,"d":"1.38E+07"},1020412,515376.5,0,0,null,44,"bp",null,1,783]
[150.027994051807,2275.86083984375,6334781,{"v":13468195,"d":"1.35E+07"},{"v":11940383,"d":"1.19E+07"},{"v":12984289,"d":"1.30E+07"},{"v":12598443,"d":"1.26E+07"},{"v":12214200,"d":"1.22E+07"},{"v":13337452,"d":"1.33E+07"},{"v":12929014,"d":"1.29E+07"},{"v":13177317,"d":"1.32E+07"},{"v":12908653,"d":"1.29E+07"},1936122.5,2081913.75,null,45,"bp",null,1,784]
[72.524527540293,2277.05832926432,4506474.5,7798417.5,7468520,6835931.5,6429487.5,6780023.5,7709680,7031986.5,7056801.5,6562732,696717.875,903217.0625,null,45,"fragment?",null,null,785]
[93.0377668965305,2276.93833414713,2698513.25,4576483,4241062.5,3980112,3821097.75,4037975,4531196,4278859,4246704.5,4216551.5,425606.21875,558885.125,null,45,"fragment?",null,null,786]
[81.5298093321803,2276.46083577473,1830441.125,3314928.75,3086982.75,2945077.5,2743870.75,2989398.5,3109982.25,3179668,2849445.25,3074993.5,375089.84375,420998.5625,null,45,"fragment?",null,null,787]
[222.981901671301,2274.33903808593,482742.4375,2369777.5,1991575.375,2290616,2029622.25,2169382.5,2259307,2245089.75,2277125.25,2120450.25,0,0,null,45,"potential bp",null,null,788]
[109.001388375156,2276.09999593098,1050132,2169558,2030796.125,2097929.75,2026764.75,1924828.5,2150910.5,1977395.25,2191270.75,2019769.25,268110.03125,354279.34375,null,45,"2M+ACN+H",null,null,789]
[262.926068101337,2281.12335205078,1872367.5,2044343.375,2085431.875,1957625.75,1860984.625,1874572.125,2085337.5,1996710.125,2042986.5,1986908.625,405276.4375,434471.90625,null,45,"potential bp",null,null,790]
[152.025495948004,2276.33831787109,939391.1875,1956459.375,1802306.875,1953298.375,1842497.875,1789683.875,1918329.125,1959931.375,1953218.5,1878334.125,235088.328125,277488.4375,null,45,"potential bp|N15 isotope #1",null,null,791]
[151.028964348233,2276.45833333333,821809.25,1791666.75,1629442.25,1803288.5,1636564.5,1655419.625,1898709.75,1773300.75,1744341,1719101.125,238787.1875,247210.75,null,45,"potential bp",null,null,792]
[264.923064331863,2280.52585856119,1296172.125,1453473.5,1483609.25,1326809.125,1308036.75,1375720.875,1427543.375,1416935.5,1374892.625,1414575,281796.9375,285098.8125,null,45,"potential bp|S34 isotope #1",null,null,793]
[73.5232881741886,2277.77581787109,710124.875,1237773.375,1165423.125,1022434.5,986088.0625,1046195.1875,1292450.875,1112274.875,1065815.25,1058989,93590.84375,122133.9765625,null,45,"fragment?",null,null,794]
[264.008498305812,2274.77004394531,201894.109375,1108680.125,940336.8125,1038787.6875,855350.4375,983697.8125,1072144.75,1056204,1036089.9375,1067100.375,0,0,null,45,"potential bp",null,null,795]
[73.0249158065979,2277.41666666666,611731.9375,1062771.125,997518.4375,968786.1875,902044.9375,915082.5,1047471.625,928199.625,992790,838228.25,117487.75,104757.859375,null,45,"fragment?",null,null,796]
[266.921596744122,2280.7641805013,756560.25,820278.75,906376.75,782989.625,809420.125,770003.75,872152.625,834091.625,811107.0625,819424.75,135880.53125,168661.546875,null,45,"potential bp|N15 isotope #1",null,null,797]
[94.0365266235119,2276.70001220703,409426.25,710034.875,703892.9375,604870.9375,555113.0625,629441.8125,663082,669680.5625,655637.8125,657382.9375,66877.078125,82221.734375,null,45,"fragment?",null,null,798]
[224.979454839966,2274.19602050781,131880.78125,636306,535369.9375,647064.6875,567895.375,586501.75,675560.125,652451.9375,620246.4375,609258.4375,0,0,null,45,"potential bp|N15 isotope #1",null,null,799]
[93.5383433242852,2276.00363991477,368335.28125,668526.875,656115.25,551182.6875,540883.375,541508.875,623919.25,567663,591889.625,579641.3125,73490.5234375,0,null,45,"fragment?",null,null,800]
[73.0261575487581,2276.63500976562,332309.09375,582188.6875,489337.75,451677.3125,481864.9375,437383,512432.40625,499564.65625,476434,458444.8125,0,0,null,45,"fragment?",null,null,801]
[303.952622479178,2281.36419677734,448621.3125,507003.4375,502946.28125,509410.8125,437034.375,469197.84375,494658.90625,511640.75,531450.1875,506587.65625,77961.640625,114134.5,null,45,"potential bp",null,null,802]
[82.5285554792326,2277.17999822443,352246.96875,523316.75,503406.75,447428.78125,404392.65625,433805.21875,479387.3125,438022.15625,394220.125,443732.3125,47150.7421875,0,null,45,"fragment?",null,null,803]
[223.982432055488,2274.05102539062,98634.9140625,512310.375,461989.625,508772.21875,473069.875,457974.375,482480.125,522471.65625,496257.90625,467286.875,0,0,null,45,"potential bp",null,null,804]
[214.986198798338,2271.46366743607,220925.78125,344210.0625,477043.71875,315590.125,468790.15625,315179.9375,451527.71875,226419.28125,384483.46875,200863.796875,0,53295.82421875,null,45,"potential bp",null,null,805]
[82.0302084105977,2274.96087091619,257442.75,422072.4375,367839.9375,363237.46875,335467.78125,413814.1875,433494.96875,398030.53125,367332.28125,465482.5,47748.91796875,0,null,45,"fragment?",null,null,806]
[168.03856844832,2275.50168863932,206800.640625,404534.96875,351702.1875,421939.6875,373942.4375,369090.4375,413401.6875,382802.625,402072.03125,459536.875,74728.484375,95984.796875,null,45,"plus h2o",null,null,807]
[308.967336449871,2273.41224500868,0,392753.09375,297577.03125,403595.875,310071.03125,372035.90625,348295.53125,411808.75,356529.96875,375239.28125,0,0,null,45,"potential bp",null,null,808]
[336.96236752899,2273.09223090277,0,407801.34375,288047.9375,361015.40625,283931.25,349724,355361.125,370994.875,346455,331150.15625,0,0,null,45,"potential bp",null,null,809]
[240.992526763852,2274.77104492187,68281.109375,324863.84375,327211.5,329354.09375,273348.1875,318167.46875,332721.59375,365137.53125,353867,318223,0,0,null,45,"potential bp",null,null,810]
[242.981208910387,2273.90600585937,130454.7734375,202392,318605.96875,213884.65625,277915.28125,167738.9375,247245.5,160778.015625,212064.5625,116753.765625,0,0,null,45,"potential bp",null,null,811]
[266.006038948085,2274.05102539062,53586.4609375,295247.125,285094.4375,312925.1875,249515.359375,255324.890625,302685.96875,297658.625,305454.375,260840.46875,0,0,null,45,"potential bp|N15 isotope #1",null,null,812]
[110.998940876155,2273.191015625,114251.5,146932.578125,271469.8125,280835.03125,290944.78125,246070.8125,309776.875,279912.6875,291014.6875,289629.1875,0,0,null,45,"fragment?|N15 isotope #1",null,null,813]
[265.923553319363,2280.40667724609,250657.1875,282721.59375,270726.34375,256535.640625,258235.734375,254923.5625,245012.375,274535.0625,263352.8125,275741.5,47271.06640625,62298.4453125,null,45,"potential bp",null,null,814]
[110.002178431507,2273.47902832031,121030.609375,274504.65625,225767.90625,258523.390625,231055.421875,218715.890625,273283.65625,256479.859375,250030.703125,247536.625,0,0,null,45,"fragment?",null,null,815]
[348.911477150568,2278.93100585937,167375.125,261074.890625,190293.546875,240137.8125,230257.734375,242120.84375,249362.59375,254100.296875,269512.09375,237474.1875,0,0,null,45,"potential bp",null,null,816]
[350.907970335786,2278.78798828125,134481.46875,253484.25,181871.609375,184840.171875,187606.5,200819.28125,217260.96875,206703.421875,207285.265625,235415.484375,0,0,null,45,"potential bp|S34 isotope #1",null,null,817]
[265.008851136562,2274.48505859375,37253.24609375,240757.875,196996.671875,214186.171875,219759.59375,190087.484375,215876.703125,252046.125,230279.5625,202235.6875,0,0,null,45,"potential bp",null,null,818]
[155.006908273105,2275.63100585937,94176.046875,210436,195686.984375,217103.484375,206917.5625,210458.734375,216388.828125,210917.5625,242663.265625,198290.140625,0,0,null,45,"potential bp",null,null,819]
[376.906435524809,2277.7830078125,138901.359375,241929.96875,232513.234375,203896.0625,185480.875,193230.09375,203231.78125,226207.953125,236862.90625,211485.9375,0,0,null,45,"potential bp",null,null,820]
[82.031399306073,2276.77900390625,134795.28125,218021.21875,212328.15625,214288.171875,208441.15625,207828.484375,228488.46875,232857.75,203432.84375,224944.109375,0,0,null,45,"fragment?",null,null,821]
[307.948087752751,2279.13454367897,190874.171875,227548.71875,230928.5625,193891.28125,191859.40625,200327.875,186596.59375,199974.359375,201980.4375,196160.203125,36808.34765625,0,null,45,"potential bp",null,null,822]
[254.931628061916,2271.61101074218,115955.921875,182121.796875,190226.484375,153542.390625,169190.484375,153423.015625,143019.28125,154752.78125,175078.453125,149881.5625,0,0,null,45,"potential bp",null,null,823]
[378.903426565334,2276.78000488281,107452.328125,167022.859375,188791,180649.1875,156104.078125,176915.109375,186720.5625,177515.3125,151952.984375,188626.59375,0,0,null,45,"potential bp|S34 isotope #1",null,null,824]
[122.033053015176,2275.0580078125,98469.703125,186150.34375,148830.90625,156360.390625,136156.40625,148053.890625,167578.46875,173040.640625,155626.859375,158429.609375,0,0,null,45,"carbon monoxide",null,null,825]
[310.964445913444,2273.95880126953,0,146067.796875,0,152152.21875,102530.734375,134041.15625,154438.953125,151168.03125,144314.0625,184296.1875,0,0,null,45,"potential bp|N15 isotope #1",null,null,826]
[267.940780843782,2273.09334309895,0,154035.625,138216.703125,163032.109375,97291.1796875,147184.359375,140955.59375,178110.515625,133612.28125,141207.546875,0,0,null,45,"potential bp",null,null,827]
[380.901534534555,2278.35798339843,75426.765625,113713.2734375,103928.421875,114264.1328125,91368.7265625,117865.9140625,93046.9765625,125334.125,102346.03125,157396.140625,0,0,null,45,"potential bp",null,null,828]
[160.022208088651,2271.65443250868,0,135162.8125,85203.171875,126502.171875,109074.65625,139954.65625,100576.0703125,151156.640625,125542.9453125,128395.6328125,0,0,null,45,"potential bp",null,null,829]
[152.032052513155,2274.19704589843,67791.421875,126332.7578125,134096.203125,138116.90625,133060.078125,141723.1875,148372.625,137520.671875,130943.203125,150309.609375,0,0,null,45,"potential bp|C13 isotope #1",null,null,830]
[127.011997874179,2273.62204589843,60968.25,131405.3125,137702.484375,146525.421875,118760.1640625,125093.5859375,131372.15625,123132.6484375,136888.96875,124237.6171875,0,0,null,45,"fragment?",null,null,831]
[309.968086828086,2272.61555989583,0,115570.546875,99463.15625,114983.703125,116330.0546875,116951.7890625,145638.03125,142889.59375,137821.828125,116179.234375,0,0,null,45,"potential bp",null,null,832]
[352.906139316556,2279.5060546875,76327.71875,134315.828125,138743.5625,127190.1875,97292.296875,127047.921875,89614.5078125,144198.296875,143187.53125,122768.921875,0,0,null,45,"potential bp",null,null,833]
[338.959599250023,2273.09334309895,0,132590.046875,127430.1015625,142368.34375,121035.6953125,117689.953125,139271.84375,135571.71875,131066.3359375,132741.0625,0,0,null,45,"potential bp|N15 isotope #1",null,null,834]
[381.921259925778,2272.77446831597,0,140079,98107.65625,118790.34375,59134.06640625,112056.3515625,106006.625,134438.5625,116005.1484375,133134.859375,0,0,null,45,"potential bp",null,null,835]
[354.189461279664,2273.18901367187,70954.15625,113100.4140625,95370.1875,111297.5234375,114377.484375,108698.0703125,125620.6953125,123158.3515625,115428.484375,139887.125,0,0,null,45,"potential bp",null,null,836]
[337.963043586629,2273.09448242187,0,139764.921875,127821.5390625,137373.734375,113178.203125,113324.0625,138534.6875,137141.4375,106313.9609375,124463.375,0,0,null,45,"potential bp",null,null,837]
[176.988892767564,2271.77399902343,0,116597.375,109704.7890625,111385.96875,118632.2421875,125345.34375,127490.8671875,122888.7734375,120152.140625,117559.421875,0,36028.09765625,null,45,"potential bp",null,null,838]
[151.025158584377,2274.19802246093,36239.21875,115366.6796875,102525.8828125,113064.4765625,105403.6484375,117695.5703125,107665.3671875,91732.53125,98720.8515625,111180.4921875,0,0,null,45,"bp|N15 isotope #1",null,null,839]
[195.118609119362,2277.89249674479,70674.7109375,113768.4921875,96492.484375,93899.1484375,94244.0546875,93442.359375,81034.96875,116514.65625,102849.9375,116553.421875,31928.455078125,42088.9453125,null,45,"potential bp",null,null,840]
[153.028887180503,2274.62595214843,59331.1796875,114096.328125,106974.5,95616.6328125,87519.3046875,104297.9453125,110275.7265625,108770.09375,91709.2734375,112011.96875,0,0,null,45,"potential bp|C13 isotope #1",null,null,841]
[73.0230530657257,2274.77099609375,46050.95703125,92681.9921875,84438.6875,90078.0703125,62120.61328125,76303.25,87997.703125,86714.96875,74907.875,103202.2265625,0,0,null,45,"fragment?",null,null,842]
[238.95949465023,2273.09334309895,0,77506.1328125,73140.3984375,86495.984375,101431.4375,89451.296875,73078.578125,68593.59375,87343.515625,95058.2734375,0,0,null,45,"potential bp",null,null,843]
[242.990091905449,2273.89114040798,0,100160.328125,61037.56640625,95204.984375,82253.390625,80618.765625,87867.7265625,96744.5625,86067.9921875,100256.46875,0,0,null,45,"potential bp|N15 isotope #1",null,null,844]
[74.0249708894534,2275.91701660156,52603.42578125,80696.4375,64788.796875,79441.0625,79853.5703125,98291.5234375,82408.4765625,78942.5546875,72105.5,81964.078125,0,0,null,45,"fragment?",null,null,845]
[307.884878804331,2277.92702636718,53567.52734375,90640.0625,89503.3125,91385.46875,74812.578125,84615.984375,78433.8828125,75335.7578125,67637.3125,96463.65625,0,0,null,45,"potential bp",null,null,846]
[249.942951658784,2271.9766438802,0,76991.2421875,81524.53125,79725.2265625,68974.6171875,74886.296875,73424.4921875,85640.375,92848.53125,78149.4140625,0,0,null,45,"potential bp",null,null,847]
[241.992918607853,2274.20779079861,0,87263.3984375,74975.734375,66184.953125,72290.53125,67349.2109375,71926.9296875,80773.2890625,72949.4453125,90943.2890625,0,0,null,45,"potential bp",null,null,848]
[196.033545712024,2274.76779513888,38546.31640625,45263.73046875,0,90532.5703125,65710.375,61488.625,72838.7109375,67440.609375,71992.0859375,56875.9921875,0,0,null,45,"formic acid",null,null,849]
[150.054966310059,2273.09114583333,0,40323.90234375,39674.3125,57918.578125,47134.54296875,56286.5625,49437.19921875,65137.93359375,46128.8828125,66708.2109375,0,0,null,45,"centroid artefact",null,null,850]
[189.972168063786,2300.98419189453,{"v":12468962,"d":"1.25E+07"},{"v":10424795,"d":"1.04E+07"},{"v":10422696,"d":"1.04E+07"},{"v":10360482,"d":"1.04E+07"},{"v":10324587,"d":"1.03E+07"},{"v":10502662,"d":"1.05E+07"},{"v":10440027,"d":"1.04E+07"},{"v":10121900,"d":"1.01E+07"},{"v":10511195,"d":"1.05E+07"},{"v":10646079,"d":"1.06E+07"},{"v":12853099,"d":"1.29E+07"},{"v":13106697,"d":"1.31E+07"},null,46,"bp",null,1,851]
[148.945571736067,2300.86584472656,{"v":10319343,"d":"1.03E+07"},8398434,8666485,8542911,8970046,8750767,8634927,8589760,8739512,8787946,{"v":10964188,"d":"1.10E+07"},{"v":11838399,"d":"1.18E+07"},null,46,"2M+ACN+H",null,null,852]
[191.969032787424,2303.0141805013,6074476,6003245,5775265,5971296,6067207.5,6019317.5,5913919,6075407,5963118.5,6091486.5,7229461.5,7583487,null,46,"potential bp",null,null,853]
[150.942421935763,2305.29252115885,5066231.5,4816724,4936978.5,4760961.5,5001743.5,4975900,4930304,4848821.5,5020942.5,5045763,6199454.5,6597237,null,46,"fragment?",null,null,854]
[193.967792872693,2303.97334798177,4013354.75,4040844.5,4001535,4001250,3996233.5,4166571.25,4055046,3970612.25,4087833,4115849.25,4943373,4981912,null,46,"potential bp",null,null,855]
[152.941205692199,2304.57419840494,3447199.75,3255737.5,3379153.25,3362626.25,3389907.75,3288233.75,3338757,3278390.75,3278102,3470118.75,4160973.25,4437816,null,46,"fragment?|N15 isotope #1",null,null,856]
[304.867054405171,2303.8550008138,2185265.5,1958014.625,1953773.75,2098269.5,2007493,2089901.875,1976240.875,1994673.625,2017281.5,2049500.125,2788796,2922909,null,46,"potential bp|S34 isotope #1",null,null,857]
[302.870188966804,2303.61503092447,1912502.5,1772891.875,1714208.625,1821995,1771084.75,1800025,1787441.625,1798030.625,1786750.5,1775631.875,2406610.75,2662316.75,null,46,"potential bp",null,null,858]
[306.865382832512,2299.54750569661,2176136.25,1555816.375,1562197.25,1568062.375,1643738.375,1675496.875,1610596.25,1650225.125,1585062.125,1631222,2168176.5,2413963.25,null,46,"potential bp|N15 isotope #1",null,null,859]
[92.4965498482491,2303.49501546223,1224568.75,857991.4375,975434.3125,881864.4375,831845.1875,1037358.75,920515.6875,790104.9375,1000874,894319.8125,1147481,1666765.875,null,46,"fragment?",null,null,860]
[345.89367906755,2304.21166992187,1116385.625,1056418.625,995159.8125,1031240.875,982674.8125,1054330.375,1016299.875,1048155.9375,1079525.25,1068127.875,1436184.125,1537307.375,null,46,"potential bp|S34 isotope #1",null,null,861]
[347.891941553742,2302.8975423177,924564.875,843942.625,810127,853086.0625,830503.125,890271.3125,837567.25,890281.625,909614.6875,899125.75,1193848.75,1300477.125,null,46,"potential bp",null,null,862]
[343.896771685604,2303.01753743489,953413.375,887570.1875,904536.25,956317.1875,891826.75,937878.5,965580.5625,926390.125,933771,936663.375,1252473.625,1298076.125,null,46,"potential bp",null,null,863]
[308.862563707857,2304.21333821614,826583.5625,685110.625,742275.5,776809,699017.8125,737528.1875,711656.875,700897.25,702891.6875,700845.3125,966380.8125,1024998.9375,null,46,"potential bp|S34 isotope #1",null,null,864]
[151.943595098926,2304.69167073567,795189.5625,754869.125,751396.5,720304.4375,733515.125,746287.375,739129.5625,753842.5625,740117.6875,779606.125,868212.625,993125.8125,null,46,"fragment?",null,null,865]
[192.969757532469,2302.77583821614,807826.8125,744755.75,775126.9375,767826.3125,758067.4375,832226.4375,749400.1875,735067.5,778798.125,802865.5625,928280.25,977350.4375,null,46,"potential bp",null,null,866]
[93.4949854376549,2303.13836669921,643789.1875,567123.625,548636,515608.625,450729.4375,552253.0625,559363.8125,480015.6875,531582.25,474671.25,639975.8125,868372.875,null,46,"fragment?",null,null,867]
[190.975529234159,2303.13500976562,588075.625,606005.75,551060.8125,567518.9375,561046.75,624281.75,580363.375,576659.6875,585031.8125,568886.5625,714758.125,728821.6875,null,46,"bp|C13 isotope #1",null,null,868]
[349.889133122608,2303.49586995442,416979.34375,372974,349650.34375,388224.375,355365.28125,382381.9375,422334.84375,379628.3125,396759.625,374989.875,486810.46875,588802.125,null,46,"potential bp|N15 isotope #1",null,null,869]
[94.4943833195744,2305.2925415039,473279.9375,312995.9375,336066.5625,404785.3125,333730.375,338936.8125,354339.65625,301877.625,403447.8125,348096.5,434766.71875,524418.5,null,46,"fragment?",null,null,870]
[305.868273301182,2303.97253417968,305802.9375,340671.125,264486.78125,279264.46875,292265.6875,295004.90625,257846.9375,291511.25,277124.40625,315202.90625,345912,390076.9375,null,46,"potential bp",null,null,871]
[310.861586559,2300.625,322704.125,240006.90625,265958.1875,261355.421875,242395.359375,264227.96875,244333.140625,241746.640625,268375.96875,259538.3125,330575.65625,375466.40625,null,46,"potential bp|N15 isotope #1",null,null,872]
[149.94891234679,2305.29252115885,299460.3125,287500.65625,266143.6875,282616.9375,275417.15625,296732.1875,274177.625,262938.15625,262636,272436.9375,342719.25,351883.65625,null,46,"2M+ACN+H|C13 isotope #1",null,null,873]
[104.955672758293,2306.01003011067,221963.0625,199654.65625,203684.125,219259.5625,194960.28125,227160.171875,231755.265625,230001.59375,223811.421875,221916.84375,299814.5625,342572.53125,null,46,"fragment?",null,null,874]
[432.794418085196,2303.25419108072,241643.078125,211054.65625,227473.203125,226247.78125,242646.546875,246243.71875,217945.09375,228308.09375,218434.171875,236548.734375,322428.21875,324656.40625,null,46,"potential bp|S34 isotope #1",null,null,875]
[101.501819062588,2302.8975423177,223680.703125,182704.96875,220013.53125,205019.265625,191661.328125,218025.4375,205754.609375,190458.5625,200729.015625,192201.28125,313963.65625,318589.9375,null,46,"fragment?",null,null,876]
[194.971133773359,2302.29750569661,224533.609375,231725.828125,227586.609375,235628.875,246783.703125,263460.1875,235780.421875,233553.8125,158410.546875,211792.875,278624.71875,291058.75,null,46,"potential bp|C13 isotope #1",null,null,877]
[207.982770796009,2305.8891805013,271916.5625,212578.59375,240635.8125,228397.1875,246157.5625,238105.546875,238817.015625,211525.40625,239568.265625,222639.609375,247719.546875,285710.0625,null,46,"plus h2o",null,null,878]
[430.796497039267,2300.38667805989,221412.328125,199112.875,199206.671875,210512.609375,210353.328125,210786.359375,201735.984375,216876.15625,202530.296875,208469.21875,271126.1875,285051.09375,null,46,"potential bp|S34 isotope #1",null,null,879]
[346.895498563329,2300.14583333333,228759.765625,179787.984375,162697.90625,206433.171875,179208.59375,197990.03125,196881.484375,210494.203125,180956.890625,187464.46875,274733.4375,259421.5625,null,46,"potential bp|C13 isotope #1",null,null,880]
[391.767887084613,2306.24501546223,239367.09375,229194.046875,192496.109375,182294.53125,196967.984375,180542.140625,204043.515625,206185.25,189469.828125,204873.171875,274204.15625,207550.671875,null,46,"potential bp",null,null,881]
[393.765366628127,2304.0933227539,174345.765625,162533.140625,149268.671875,185128.15625,175838.25,166334.46875,176172.65625,173412.828125,182730.40625,177183.046875,248970.453125,259266.015625,null,46,"potential bp|S34 isotope #1",null,null,882]
[434.791902648391,2303.85506184895,172405.0625,158824.578125,138138.328125,171493.296875,160624.765625,163227.65625,163351.46875,165912.640625,182130.015625,184779.703125,233736.109375,228129.078125,null,46,"potential bp|S34 isotope #1",null,null,883]
[166.956142618498,2306.24751790364,173396.8125,165527.75,177305.015625,164088.171875,170687.390625,199728.09375,163445.140625,167554.453125,158489.546875,180083.53125,230347.578125,221810.390625,null,46,"fragment?",null,null,884]
[322.877711177366,2300.62333170572,165566.984375,157279.171875,136758.40625,133478.671875,141722.9375,138491.96875,126568.875,135844.171875,136574.40625,136946.390625,206431.859375,214189.25,null,46,"potential bp|S34 isotope #1",null,null,885]
[307.864043305481,2303.25331624348,140490.75,135428.046875,115115.2734375,126391.84375,129477.3828125,140599.234375,131476.890625,129052.65625,130208.2421875,114566.9921875,166866.5625,207590.171875,null,46,"potential bp|S34 isotope #1",null,null,886]
[387.773112286373,2305.52834065755,143158.203125,127320.59375,136185.125,122804.0859375,133718.5625,128786.3828125,137454.78125,115708.4765625,137816.984375,142273.421875,182466.265625,203858.609375,null,46,"potential bp",null,null,887]
[106.952562167347,2302.53835042317,137367.46875,144960.515625,123745.640625,122925.9375,129056.3203125,120847.3203125,124083.8046875,131652.03125,125722.2578125,131807.46875,148558.078125,199289.046875,null,46,"fragment?",null,null,888]
[320.880771776855,2304.3325398763,158451.015625,124764.8984375,118386.828125,132245.390625,115617.390625,130552.765625,136215.203125,124758.4765625,134990.796875,139053.921875,198143.21875,197457.125,null,46,"potential bp",null,null,889]
[351.888037804011,2305.17169189453,144276.421875,146146.015625,129060.5390625,151862.765625,122217.703125,135130.84375,145077.265625,165961.3125,127563.6875,147661.796875,196221.6875,187411.640625,null,46,"potential bp|N15 isotope #1",null,null,890]
[428.79967743614,2305.40747070312,125675.6796875,120888.0703125,105967.265625,114527.6015625,126060.484375,118447.8984375,101361.5,135046.515625,122187.6171875,126151.3125,155770.78125,165671.90625,null,46,"potential bp",null,null,891]
[309.863886540723,2302.06083170572,150526.921875,96122.4453125,122241.1328125,99999.6796875,99384.8828125,110890.28125,91547.7578125,97006.390625,93940.6015625,115019.7421875,138035.8125,165258.828125,null,46,"potential bp",null,null,892]
[154.941702688915,2299.42917887369,124568.8359375,127701.3359375,108741.6640625,81725,113281.7578125,110829.828125,125310.71875,129549.5,122483.1171875,110362.0703125,145888.0625,163747.703125,null,46,"fragment?",null,null,893]
[303.873468351557,2307.32582600911,122163.09375,97771.421875,96587.1328125,89867.1328125,101524.9921875,103593.4609375,97611.8203125,105929.5703125,95351.5859375,90657.921875,151250.390625,158305.1875,null,46,"potential bp|C13 isotope #1",null,null,894]
[153.944566726323,2303.73583984375,114029.328125,104515.2421875,113495.9140625,95709.4140625,118202.7265625,119180.8359375,109458.3515625,110468.8984375,109771.4375,98148.6015625,130429.9609375,147445.296875,null,46,"fragment?|C13 isotope #1",null,null,895]
[324.876160112373,2306.24753824869,121080.3671875,90284.015625,103738.28125,93257.5,95074.015625,91630.1953125,95486.0234375,93747.8828125,95664.453125,118319.5078125,132656.75,146831.421875,null,46,"potential bp",null,null,896]
[93.9956366716977,2302.65834554036,92385.875,78298.609375,84537.75,67556.78125,76735.53125,82143.9453125,79946.90625,89024.390625,77020.1640625,68422.296875,102895.3984375,133633.453125,null,46,"fragment?|N15 isotope #1",null,null,897]
[103.499671611061,2305.5308227539,88292.015625,76693.15625,77908.203125,70488.65625,69838.7578125,70745.984375,76770.3828125,69256.8515625,79042.65625,83674.609375,101368.125,129778.703125,null,46,"fragment?",null,null,898]
[460.789346748485,2307.08669026692,99821.703125,77452.6171875,94179.4140625,92258.28125,84664.4609375,93871.1171875,79562.0625,76251.5078125,77135.53125,96325.2734375,110678.328125,127885.4609375,null,46,"potential bp|S34 isotope #1",null,null,899]
[348.891555720792,2305.05253092447,89880.5078125,76702.59375,87457.5,80854.3671875,91194.0703125,84153.75,93609.375,86056.8359375,81336.2265625,90167.6484375,96281.78125,125424.0234375,null,46,"potential bp",null,null,900]
[436.790117775835,2304.45253499348,88311.59375,93540.953125,72599.1875,90819.640625,101527.1171875,89835.703125,90477.9765625,94128.9453125,87110.890625,87192.5859375,116468.09375,114721.375,null,46,"potential bp",null,null,901]
[395.763570881979,2306.00834147135,106156.125,71969.78125,69958.5234375,75816.578125,75211.2421875,94348.9765625,75250.640625,79115.0390625,83294.1484375,83745.0625,115197.34375,115017.4921875,null,46,"potential bp",null,null,902]
[350.891225682061,2305.05080159505,84507.1328125,104402.796875,81900.7109375,83239.03125,90146.5625,89379.96875,93221.9765625,80258.046875,91213.125,91096.765625,114922.015625,101882.5,null,46,"potential bp",null,null,903]
[108.951375022286,2302.17753092447,82784.5078125,65096.9296875,65463.57421875,78988.578125,74774.7265625,88653.7109375,87212.4765625,82371.96875,82935.234375,78952.703125,113258.53125,114700.671875,null,46,"fragment?",null,null,904]
[344.900201070142,2306.24666341145,75000.96875,81771.5703125,79516.7109375,78697.1875,72316.1171875,91474.21875,63918.89453125,81833,70472.046875,72685.359375,111333.625,92423.171875,null,46,"potential bp|C13 isotope #1",null,null,905]
[458.791402184339,2304.21248372395,89374.046875,79960.3125,77702.8125,79750.9921875,87654.4140625,75329.9140625,84782.0078125,75619.6875,89141.484375,80644.578125,100707.7578125,108047.53125,null,46,"potential bp",null,null,906]
[190.969209273163,2306.48665364583,83551.4765625,82095.984375,72177.7890625,78174.09375,72491.484375,105599.46875,93185.078125,70171.2734375,84311.171875,94050.125,90308.796875,98506.7109375,null,46,"bp|N15 isotope #1",null,null,907]
[92.9982286116409,2304.45082600911,71283.2578125,65694.453125,56388.51171875,77276.265625,64916.39453125,58458.37109375,57168.0546875,74801.2109375,79106.5234375,60008.91796875,81173.65625,85494.09375,null,46,"fragment?",null,null,908]
[167.969016017467,2305.88834635416,63545.48828125,54603.79296875,60028.44140625,55628.11328125,65345.6953125,49750.9375,59184.296875,55455.6328125,57144.53125,65688.4921875,68956.9140625,69598.859375,null,46,"fragment?",null,null,909]
[315.313852623922,539.860906982421,{"v":11828228,"d":"1.18E+07"},5001918,8252954.5,9741384,{"v":10247634,"d":"1.02E+07"},7611479,{"v":12969330,"d":"1.30E+07"},4384575.5,{"v":10069766,"d":"1.01E+07"},7484624.5,0,0,null,47,"bp",null,1,910]
[316.317155608387,539.860595703125,2487209.5,984249.625,1722293.875,2085236.25,2159559.5,1528273.875,2615103.75,839717.75,1960201.625,1464654.125,0,0,null,47,"bp|C13 isotope #1",null,null,911]
[309.209437389132,536.85830078125,145337.890625,92250.625,185214.875,153727.90625,227745.1875,257103.6875,177361.328125,103444.578125,184162.140625,74039.3203125,0,0,null,47,"fragment?",null,null,912]
[317.320491302959,539.145697021484,213584.28125,92773.0390625,155221.625,173804.984375,184333.90625,144348.453125,247386.3125,90381.3203125,212139.546875,149308.03125,0,0,null,47,"bp|C13 isotope #2",null,null,913]
[199.230066523841,543.290502929687,136462.5,89583.2265625,140375.421875,133384.0625,152459.859375,118986.1640625,167560,105474.875,149983.859375,91526.8828125,0,0,null,47,"fragment?",null,null,914]
[119.058213239974,971.10366821289,3565089.25,9716915,8170985.5,{"v":10567529,"d":"1.06E+07"},8892764,{"v":12589970,"d":"1.26E+07"},9520748,{"v":10497143,"d":"1.05E+07"},{"v":10623122,"d":"1.06E+07"},6038344,212692.359375,203443.296875,null,48,"bp",null,1,915]
[75.0320243690696,972.188815030184,2139695.25,4503128,3421258,6576512,6119864,6923838,4620456,4837949,5501486.5,2950054.5,65397.0546875,0,null,48,"fragment?",null,null,916]
[89.047648504213,968.251581827799,4471667,4033428.75,5763065,4511422.5,5033495,4662523.5,4321230,4888392.5,3770675.5,3681802,270092.71875,296696.8125,null,48,"fragment?",null,null,917]
[347.063294872843,974.997302246093,1220949,1502228.625,1323529.125,2657661.75,2263093.75,2847054.25,1803629.5,3184503,1208743.875,493703.625,0,0,null,48,"potential bp",null,null,918]
[101.047636150265,971.233922322591,336033.4375,799369.1875,728705.5625,909173.3125,794296.125,1128636.625,847334.625,952179.75,949498.9375,624425.4375,100810.2578125,67988.5703125,"CONTAMINANTDB_0020",48,"minus h2o",null,null,919]
[251.100673552627,971.278998480902,105155.5625,237592.6875,465627.875,755792.4375,265055.53125,858177.5625,521077.4375,323600.8125,448206.3125,0,0,0,null,48,"potential bp",null,null,920]
[73.0527600218812,970.406244913736,166821.875,719466.0625,622788.125,740398.9375,627503.6875,796653.1875,767937.6875,687433.25,724639.0625,560891.375,139870.421875,105433.0546875,"CONTAMINANTDB_0006,  CONTAMINANTDB_0007",48,"formic acid",null,null,921]
[120.061555201133,971.11900024414,127867.296875,418311.5625,324321.53125,441716.53125,387567.875,577839.125,367974.40625,488174.1875,490704.15625,273355.15625,0,0,null,48,"bp|C13 isotope #1",null,null,922]
[348.066679125439,974.310112847222,130794.40625,189042.03125,157067.546875,289617.65625,233952.390625,312523.59375,196451.703125,320112.65625,147141.640625,0,0,0,null,48,"potential bp|C13 isotope #1",null,null,923]
[76.035389301501,972.120404052734,39444.02734375,101923.015625,86761.109375,152653.671875,114306.875,168333.15625,110218.9296875,103763.453125,105397.515625,58037.45703125,0,0,null,48,"fragment?|C13 isotope #1",null,null,924]
[81.981970265902,972.849138532366,0,0,76519.921875,148714.734375,83153.875,139834.71875,155630.671875,165007.3125,88405.9921875,0,0,0,null,48,"fragment?",null,null,925]
[132.053474415503,1017.16699829101,4763810.5,{"v":10576587,"d":"1.06E+07"},{"v":11640186,"d":"1.16E+07"},9874425,{"v":11833492,"d":"1.18E+07"},{"v":12314447,"d":"1.23E+07"},{"v":10748624,"d":"1.07E+07"},{"v":11945492,"d":"1.19E+07"},{"v":11622879,"d":"1.16E+07"},{"v":10270638,"d":"1.03E+07"},0,0,null,49,"bp",null,1,926]
[86.0480005607431,1021.99000133167,31609.96484375,43193.04296875,919619.5,769042.625,916663.6875,931642.3125,868406.875,920382.375,969041.875,860980.6875,53316.4375,0,null,49,"formic acid",null,null,927]
[133.056780950861,1017.60700073242,199044.171875,476904.71875,492709.0625,449742.09375,539715.3125,535939.5,493867.46875,573096.5,512545.59375,449452.0625,0,0,null,49,"bp|C13 isotope #1",null,null,928]
[162.115718579774,1011.36799926757,0,124196.375,129724.2421875,140568.40625,148599.28125,171433.15625,104938.5,117958.8125,135664.359375,175337.859375,0,66785.625,null,49,"potential bp",null,null,929]
[154.037775499118,1019.99888780381,0,173352.625,42604.890625,110741.0703125,66989.3984375,125910.0078125,93299.359375,150464.140625,102965.9296875,105278.328125,0,0,null,49,"potential bp",null,null,930]
[132.120218432097,1015.13099975585,29745.966796875,62644.16796875,50374.01171875,60909.90234375,52349.33203125,109498.1875,54512.66015625,63266.59375,73498.015625,94186.8984375,0,0,null,49,"potential bp",null,null,931]
[133.050488006926,1016.87600708007,32412.3046875,93772.078125,92164.375,82245.5234375,88311.859375,86023.8515625,83782.828125,87789.7109375,85812.2578125,70425.140625,0,0,null,49,"bp|N15 isotope #1",null,null,932]
[134.057705046919,1017.6,28514.2578125,76348.4140625,92889.453125,78064.5234375,75366.265625,70373.46875,74105.953125,81300.9296875,78535.1875,64744.765625,0,0,null,49,"bp|O18 isotope #1",null,null,933]
[264.10728913761,1015.79888916015,0,62474.03515625,71569.3046875,42208.33203125,58572.015625,63996.53125,56139.515625,67622.0703125,64676.4296875,53258.68359375,0,0,null,49,"2-mer",null,null,934]
[830.56602320187,1020.0989868164,20082.650390625,48443.75390625,54189.16015625,71531.671875,45410.2109375,68187.6875,64822.35546875,55673.10546875,49519.0390625,27869.708984375,0,0,null,49,"potential bp",null,null,935]
[129.042590427755,449.895998636881,7111945,{"v":11588250,"d":"1.16E+07"},9375692,8646288,8994390,8508365,{"v":10967331,"d":"1.10E+07"},{"v":11505214,"d":"1.15E+07"},{"v":12054958,"d":"1.21E+07"},{"v":12025216,"d":"1.20E+07"},68234.953125,70310.59375,null,50,"bp",null,1,936]
[130.045921907785,449.9125,381398.03125,657462.8125,533268.4375,449589.15625,466855.09375,476576.15625,601744.5,580268.25,653158.125,675300.125,0,0,null,50,"bp|C13 isotope #1",null,null,937]
[83.0370922777734,450.611836751302,236735.6875,537785.5625,336638.46875,503418.9375,392688,408549.125,435245.28125,493230.625,553235.6875,534709.1875,253066,195521.671875,null,50,"formic acid",null,null,938]
[443.25206746194,548.006994628906,160383.796875,5797676,158744.078125,224898.890625,139869.53125,274544.96875,190767.140625,{"v":11581874,"d":"1.16E+07"},178681.15625,287690.59375,0,0,null,51,"bp",null,1,939]
[241.918304467145,1119.69748942057,{"v":10327290,"d":"1.03E+07"},{"v":10933412,"d":"1.09E+07"},{"v":11071676,"d":"1.11E+07"},{"v":10407589,"d":"1.04E+07"},{"v":10868500,"d":"1.09E+07"},{"v":10807558,"d":"1.08E+07"},{"v":11103392,"d":"1.11E+07"},{"v":11163048,"d":"1.12E+07"},{"v":10886229,"d":"1.09E+07"},{"v":10005868,"d":"1.00E+07"},183300.78125,157152.34375,null,52,"bp",null,1,940]
[121.917235492924,1115.34833780924,6979826.5,6269399.5,7998122.5,6341814,5836304,5897682.5,6896196.5,6910238.5,5229458,5656963.5,29395.59765625,26802.380859375,null,52,"fragment?",null,null,941]
[105.943255500363,1118.60666910807,6713849,7021957.5,7038459.5,6917523,6910001,7093588,6725514.5,7170779.5,6934760.5,6596527,172232.203125,188364.296875,null,52,"fragment?",null,null,942]
[173.930758346732,1118.91249593098,5793322,6230212.5,6251471,6097146.5,6107458,6143614,6049276.5,6102595.5,6216018.5,5749805,137332.09375,132450.484375,null,52,"sodium-formate",null,null,943]
[78.9824270755183,1117.3650004069,4508185.5,5565639,5825203,5808690,5563136,5590678.5,6015983.5,5223822.5,4779432,4459129,122777.0859375,141223.546875,null,52,"fragment?",null,null,944]
[257.892257040788,1116.85833740234,5332272,4856076,6007076,5020449.5,4772290.5,4855975.5,5152395,5137652.5,4465152,4915825,14922.791015625,15576.58984375,null,52,"salt (Na<>K)",null,null,945]
[445.880486887801,1120.3333231608,3691311.25,3672493.5,3746245.5,3645704.25,3790885.25,3912375,3845913,3830936.75,3846791.5,3515231.5,20702.171875,17395.84765625,null,52,"potential bp",null,null,946]
[377.893151291208,1120.40333048502,3657378.5,3576631.75,3623081,3571754.25,3525691.25,3652127,3722921,3601542.5,3677846,3306641.75,30407.193359375,26165.40625,null,52,"potential bp",null,null,947]
[189.90472693359,1115.47584025065,2991966.75,2773781,3494184,2778656.5,2690910,2611628.75,3060992.5,3003718.75,2545012.25,2519480.25,10785.3505859375,9601.78515625,null,52,"fragment?",null,null,948]
[513.867866676013,1119.14798583984,2777269.25,2931516.5,2916510.5,2825695,2974806.75,2830454.75,3076699.75,3010987.25,3014487.25,2781399,0,0,null,52,"potential bp",null,null,949]
[581.855363859046,1119.32498779296,2412652,2626637.5,2464855,2542544.5,2863600.5,2514311.5,2539925.25,2744636,2696400.5,2407523,0,0,null,52,"potential bp",null,null,950]
[309.905705176434,1119.73915608723,2308960,2593370.75,2614900,2463678,2664665.25,2492509.5,2662837.75,2473382.75,2601437,2400138.75,29701.037109375,31237.32421875,null,52,"sodium-formate",null,null,951]
[393.867080299196,1115.9900024414,2416555.5,2338895,2575696.75,2471347,2267092.25,2425434.75,2490859.25,2431502,2221609.5,2420640,0,0,null,52,"potential bp",null,null,952]
[461.854409536183,1116.28200683593,2367157,2485561.5,2426034,2434746.5,2465025.5,2447738,2495462.25,2498751.25,2342553.5,2465902.25,0,0,null,52,"potential bp",null,null,953]
[649.842640889446,1119.85599365234,2129156.5,2174941.25,2206848.25,2388792.75,2322291.25,2323369,2321567,2278211.25,2320794.25,2210987.25,0,0,null,52,"potential bp",null,null,954]
[717.830142576441,1120.03299560546,2013497.375,2117181.5,1928797,2155195.75,2048134.75,2106870,1937021.75,2116341.75,2291842.25,1980463,0,0,null,52,"potential bp",null,null,955]
[325.879668120618,1115.54899902343,1882597.625,1775544.125,2059448.875,1770814.125,1670929.5,1710152.25,1749909.75,1779024.125,1624587.875,1750121.875,0,0,null,52,"potential bp",null,null,956]
[529.841789989948,1116.60400390625,1863590.125,1938617.5,2043971.25,1880151.25,1834521.375,1968789.625,1963446.125,1943450.5,1970955.625,1862512.625,0,0,null,52,"potential bp",null,null,957]
[785.817673171122,1120.55600585937,1750137.25,1669058.875,1841510.25,1804899.125,1751757.75,1937684.5,1790700.75,1742846.625,1850854.125,1789878,0,0,null,52,"potential bp",null,null,958]
[597.829354969289,1116.75,1594246.125,1718364.25,1729608,1676750.25,1633916.625,1690204.125,1663109.25,1640670.875,1727513.875,1630545.625,0,0,null,52,"potential bp",null,null,959]
[665.816636369125,1117.60998535156,1537770.875,1386625.875,1412277.375,1413155.25,1420105.875,1485939.25,1421423.375,1530579.75,1355613.125,1378301.625,0,0,null,52,"potential bp",null,null,960]
[733.803986838192,1117.93499755859,1207094.75,1229893.25,1267943.375,1307227.375,1356617.375,1359511.5,1392177.75,1406339.375,1271108.375,1182980.75,0,0,null,52,"potential bp",null,null,961]
[613.803306161303,1115.40300292968,1153841.375,1101085,1290560.75,1078453.5,1123530.5,1048126.875,1093569.125,1183412.5,1021965.875,1050584.375,0,0,null,52,"potential bp",null,null,962]
[801.791471036593,1117.92698974609,1040234.4375,1176264.25,1184875.125,1033655.25,1170232.625,1137679.125,1166563.875,1248200.375,1157598.125,1074377.5,0,0,null,52,"potential bp",null,null,963]
[681.790652196729,1115.69700927734,993614.8125,982493.8125,1099732.375,995696.25,984272.875,904046.375,1025758.3125,1007641.8125,938330.5625,1025544.25,0,0,null,52,"potential bp",null,null,964]
[869.779060568485,1118.45599365234,895584.5625,964455.9375,1060484.75,1000979.1875,1088956.625,1055725.25,1023130.5,1010246.25,1030277.4375,952186.6875,0,0,null,52,"potential bp",null,null,965]
[937.766485036764,1118.44798583984,822193.9375,898393,1012105.3125,849464.375,932462.75,962338.9375,991398.125,887311,969322.0625,814261.5,0,0,null,52,"potential bp",null,null,966]
[749.778048018042,1115.98898925781,926148.875,857631.8125,995100.125,860171.0625,836393.75,867602.875,922428.3125,898875.9375,835288.375,858392.25,0,0,null,52,"potential bp",null,null,967]
[817.765548179159,1116.57800292968,732842.1875,773569.75,734231.5625,802665.3125,700425.625,814078.5,797366.8125,836775,731488.5625,917627.25,0,0,null,52,"potential bp",null,null,968]
[1005.75378900765,1118.80999755859,840388.1875,787568.125,786726.9375,845129.625,798007.875,915631.0625,785753.75,768891,820559.375,765584.25,0,0,null,52,"potential bp",null,null,969]
[243.916402642341,1118.83915201822,777692.1875,739326.3125,781171.5,787959,767264.3125,717493.4375,754899.1875,835556.1875,736373.125,734799.8125,13284.01953125,10134.615234375,null,52,"potential bp",null,null,970]
[259.890380182837,1115.55399169921,757306.9375,701624.0625,817002.6875,702084.5625,643070.4375,646636.4375,748827.3125,751737.75,645869.5625,660046.1875,0,0,null,52,"potential bp",null,null,971]
[885.752849071545,1116.43100585937,692640.5625,763167.1875,704882.625,701710.1875,787869.125,735310,706350,780056.6875,643449.5,748410.125,0,0,null,52,"potential bp",null,null,972]
[1073.74147197884,1118.80399169921,696406,742623.1875,678287.1875,706670.625,740947,726537.8125,693687.8125,668841.375,743744.625,672517.375,0,0,null,52,"potential bp",null,null,973]
[953.740530509574,1116.92299804687,627687.5625,646844.8125,631452.25,610053.3125,672612.375,640488.6875,660805.4375,694593.25,664639.5,631148.5625,0,0,null,52,"potential bp",null,null,974]
[1141.72912135551,1118.98099365234,643372.125,690667.9375,637075.125,573372.625,585418.75,618970.375,574843,570616.4375,658489,591419.75,0,0,null,52,"potential bp",null,null,975]
[1021.72785611919,1117.41400146484,568197.1875,566448.4375,555288.8125,580315.0625,685285.8125,670476.3125,579948.1875,507694.1875,620557.375,603288.8125,0,0,null,52,"potential bp",null,null,976]
[80.9805352749297,1116.20250447591,497583,556031.125,581958.5,619422.1875,545670.1875,534057.1875,594783.75,516630.6875,466284.8125,438130.21875,10080.26953125,13351.8701171875,null,52,"fragment?",null,null,977]
[1089.71539536596,1117.7569946289,475394.46875,477419.5625,522426.375,482250.75,602123.5,440328.34375,498804.65625,539182.6875,497762.75,509265.59375,0,0,null,52,"potential bp",null,null,978]
[1157.70259913502,1117.7569946289,364898.15625,531510.625,425072.15625,402234.96875,508756.34375,469147.21875,590372.125,475094.1875,502952.125,419073.1875,0,0,null,52,"potential bp",null,null,979]
[969.714829819458,1115.98800048828,499592.0625,466349.21875,491561.21875,475947.46875,459969.53125,511180.9375,568336.4375,434964.15625,464943.375,521620.65625,0,0,null,52,"potential bp",null,null,980]
[107.941377533709,1117.50333658854,481133.5625,541251.6875,517317.09375,499935.96875,555394.6875,521848.65625,525178.125,534110.3125,566673.1875,497172.875,11094.154296875,13559.666015625,null,52,"fragment?",null,null,981]
[191.902832461881,1115.84300537109,434262.40625,413797.875,507943.5625,374412.84375,380876.25,339690.1875,432458.09375,479226.5625,329908.625,377642.9375,0,0,null,52,"fragment?",null,null,982]
[175.92887078782,1117.49166870117,419640.25,427798.875,442356.875,412099.78125,453086.5,454983.46875,427080.6875,489789.3125,428753.21875,422348.71875,11666.7138671875,11913.1728515625,null,52,"fragment?",null,null,983]
[1037.7019002117,1116.13500976562,425932,483748.21875,459450.28125,489433.40625,400328.59375,434861.21875,418744.96875,412179.5625,442395.5625,435669,0,0,null,52,"potential bp",null,null,984]
[1105.68944351954,1116.28200683593,351960,393602.59375,400452.5,364963.8125,420880.875,366916.125,419860.0625,439844.875,377987.21875,337364.0625,0,0,null,52,"potential bp",null,null,985]
[242.921653791629,1117.59200439453,318370.71875,353215.375,437499,363723.125,382165.71875,324683.15625,368990.84375,329596.65625,348560.71875,342494.21875,0,0,null,52,"bp|C13 isotope #1",null,null,986]
[151.948793467484,1117.26249186197,325053.71875,404583.0625,376378.5,339598.625,387409.625,401381.96875,401723.75,371288.28125,375906.5,310349.3125,7989.1982421875,11801.232421875,null,52,"fragment?",null,null,987]
[395.864777096704,1115.84300537109,354342.9375,294304,332069.15625,290647.84375,273073.21875,286856.1875,295065.6875,321356.1875,309842.25,338284.625,0,0,null,52,"potential bp|S34 isotope #1",null,null,988]
[463.851880878887,1116.16398925781,275100.90625,265321.59375,353601.34375,314852.78125,288880.34375,270325.53125,336267.375,312675.3125,286181.3125,297920.28125,0,0,null,52,"potential bp|S34 isotope #1",null,null,989]
[786.820242253981,1120.88099365234,284974,198124.25,252129.03125,260337.5625,259298.5625,235753.546875,236434.734375,301950.25,260267.078125,251129.53125,0,0,null,52,"potential bp|C13 isotope #1",null,null,990]
[582.858519440764,1120.01398925781,206417.03125,273906.34375,228792.78125,200850.765625,209122.46875,186543.390625,240892.046875,293941.875,205405.515625,196464.53125,0,0,null,52,"potential bp|C13 isotope #1",null,null,991]
[327.877744000742,1115.55301513671,276468.09375,234352.0625,282150.0625,281607.78125,234259.265625,236981.953125,268143.25,258713.828125,233685.984375,230652.5625,0,0,null,52,"potential bp",null,null,992]
[446.883851439101,1118.44398193359,279585.0625,222742.421875,270194.03125,268063.71875,247974.078125,232786.40625,241497.28125,255829.8125,245015.828125,240363.59375,0,0,null,52,"potential bp|C13 isotope #1",null,null,993]
[650.846109304105,1120.19100341796,214465.296875,235293.1875,196504.84375,269612.09375,202376.3125,232056.484375,277738.28125,240812.203125,225705.75,247961.25,0,0,null,52,"potential bp|C13 isotope #1",null,null,994]
[531.83927151355,1116.28599853515,226872.546875,234442.328125,268425.84375,237156.78125,201339.328125,248813.75,256833.671875,225203.5625,254297.25,231188.578125,0,0,null,52,"potential bp|S34 isotope #1",null,null,995]
[599.827283519188,1116.91900634765,190296.4375,187424.421875,266264.4375,238333.359375,191345.65625,252638.21875,173738.3125,211485.40625,200599.9375,210611.8125,0,0,null,52,"potential bp|S34 isotope #1",null,null,996]
[718.833107003284,1119.19778103298,0,214038.40625,223956.15625,230755.265625,257747.34375,241636.359375,245053.28125,239424.1875,242801.28125,197386.265625,0,0,null,52,"potential bp|C13 isotope #1",null,null,997]
[514.871322430167,1119.32498779296,210650.4375,242538.375,252599.046875,221572.125,212258.296875,194477.453125,211870.546875,223377.90625,222007.328125,233144.90625,0,0,null,52,"potential bp|C13 isotope #1",null,null,998]
[447.877206776733,1119.33801269531,206648.625,213253.609375,181077.625,197387.78125,247559.9375,241997.359375,224087.21875,226863.25,169236.703125,230656.6875,0,0,null,52,"potential bp|S34 isotope #1",null,null,999]
[683.78899191173,1115.9900024414,198109.015625,192345.71875,245245.515625,196615.59375,214170.53125,225296.015625,222871.8125,215307.515625,183733.984375,200180.0625,0,0,null,52,"potential bp|S34 isotope #1",null,null,1000]
[379.890591853442,1117.96799316406,179999.46875,211645.625,220029.703125,216699.265625,232045.359375,216339.703125,243603.15625,212595.46875,243479.65625,224377.703125,0,0,null,52,"potential bp|S34 isotope #1",null,null,1001]
[667.815032973906,1117.46398925781,201303.6875,194276.265625,195877.046875,201198.4375,179703.171875,198029.125,154194.609375,176185.28125,219510.3125,209221.34375,0,0,null,52,"potential bp|S34 isotope #1",null,null,1002]
[378.8965448021,1118.27800292968,199013.1875,189932.640625,217256,213199.59375,179055.40625,206616.984375,190200.46875,175552.6875,204131.515625,186152.296875,0,0,null,52,"potential bp|C13 isotope #1",null,null,1003]
[244.107827572802,1113.11334228515,201577.296875,163122.625,205472.234375,160594.734375,168030.171875,144847.75,184107.9375,150343.5,161661.421875,164548.171875,23587.505859375,25924.03125,null,52,"potential bp",null,null,1004]
[311.904011303139,1118.27698974609,204223.34375,164212.921875,199536.9375,159926.828125,165052.96875,185062.3125,183473.1875,175845.15625,189177.921875,193656.390625,0,0,null,52,"potential bp",null,null,1005]
[258.895657867299,1115.11999511718,187241.28125,166498.75,157883.625,158012.53125,158875.21875,145039.828125,185166.734375,200792.09375,165613.625,153648.75,0,0,null,52,"salt (Na<>K)|C13 isotope #1",null,null,1006]
[462.858017293022,1115.69599609375,177327.5625,182313.03125,157723.125,185306.40625,173835.71875,197126.46875,169463.390625,172742.609375,122386.25,155152.28125,0,0,null,52,"potential bp|C13 isotope #1",null,null,1007]
[530.8452360866,1116.48299560546,160151.8125,142041,165984.25,168906.984375,125427.1328125,122591.109375,173901.171875,177269.078125,194435.53125,144412.46875,0,0,null,52,"potential bp|C13 isotope #1",null,null,1008]
[515.864763383766,1118.97899169921,141799.453125,163867,165556.4375,182213.328125,137453.96875,154688.53125,162469.046875,109575.8515625,167044.46875,173203.25,0,0,null,52,"potential bp|S34 isotope #1",null,null,1009]
[79.9857641661299,1116.28500976562,99747.9296875,132326.984375,167701.6875,125046.828125,159600.0625,124344.109375,128685.875,129290.6953125,135236.484375,127932.2734375,0,0,null,52,"fragment?|C13 isotope #1",null,null,1010]
[146.969857340688,1116.79699707031,105758.2265625,92993.3828125,149195.046875,114004.7421875,131204.109375,90458.6171875,100618.5859375,107050.46875,100403.09375,130709.515625,0,0,null,52,"fragment?",null,null,1011]
[174.934097594103,1117.44299316406,109142.265625,138369.5,136230,110637.2421875,130155.71875,133607.078125,122382.5,123652.8515625,139189.140625,104924.9375,0,0,null,52,"sodium-formate|C13 isotope #1",null,null,1012]
[328.201762586843,1114.84751383463,104871.859375,122868.2109375,118463.1796875,123153.71875,111556.7265625,103475.71875,109595.390625,121249.8046875,78612.7578125,134084.40625,9965.3583984375,10148.94921875,null,52,"potential bp",null,null,1013]
[310.909210819899,1117.50701904296,55335.4296875,124177.09375,73634.6796875,125473.9453125,105156.390625,92580.921875,103457.203125,81287.4140625,77012.9609375,100486.40625,0,0,null,52,"sodium-formate|C13 isotope #1",null,null,1014]
[679.473024998199,283.29275004069,7101830.5,1341151.25,7316264,3658876.75,{"v":11155525,"d":"1.12E+07"},4418434.5,5705480.5,1665841.375,4142141.25,3691445.75,84768.7265625,61055.40625,null,53,"bp",null,1,1015]
[662.446317684878,281.523501586914,2781341.75,865082.9375,3005484.75,1506470.25,5553772,1708966,2106896.5,1323893,1561202.375,1338866.375,0,0,null,53,"minus nh3",null,null,1016]
[680.476583152717,281.664599609375,3333910.25,597913.1875,3313757.75,1743253,5179124,2038900.125,2510993.75,722150,1884790.25,1661279.5,0,0,null,53,"bp|C13 isotope #1",null,null,1017]
[663.449716432172,282.23689880371,1270422,336817.78125,1319120.875,664791.75,2472407.5,770771.6875,904892.6875,568856.9375,683847,587594.125,0,0,null,53,"minus nh3|C13 isotope #1",null,null,1018]
[681.479854783496,282.520303344726,746471.9375,157412.046875,777724.375,398764.71875,1268539.125,504194.09375,639490.4375,216198.15625,427504.53125,398342.4375,0,0,null,53,"bp|C13 isotope #2",null,null,1019]
[707.504296278657,281.951699829101,335174.65625,100713.1328125,449227.375,242846.0625,628698.4375,273073.25,293023.21875,107727.0625,258793.03125,275890.28125,0,0,null,53,"natural alkane chains",null,null,1020]
[148.016092063825,288.767255147298,313247.46875,193022.34375,317134.65625,248948.703125,263560.25,237745.3125,263603.875,226629.046875,222303.171875,189019.375,182600.765625,153052.65625,"CONTAMINANTDB_0043",53,"fragment?",null,null,1021]
[117.078926545783,897.337498982747,8872061,{"v":10419148,"d":"1.04E+07"},{"v":10774265,"d":"1.08E+07"},{"v":10567577,"d":"1.06E+07"},8190451.5,8230916,{"v":10103766,"d":"1.01E+07"},{"v":10100542,"d":"1.01E+07"},9058250,9549352,315145.90625,300049.21875,null,54,"bp",null,1,1022]
[133.110284501051,896.722692871093,1046125.8125,1102939.25,1304328.375,1175382.125,1101526.875,1261732.875,1758756.125,1557609.25,1444980.875,1242546.625,0,0,null,54,"potential bp",null,null,1023]
[118.082269112848,895.724688720703,494118.875,523086.78125,639665.125,556292.25,411683.46875,496644.875,532512.8125,586955.9375,516583.75,478215.03125,0,0,null,54,"bp|C13 isotope #1",null,null,1024]
[175.132128509762,896.865594482421,177877.359375,410436.84375,372633.1875,450947.125,287895.875,347962.71875,355553.71875,409485.15625,321307.3125,424607.03125,0,0,null,54,"potential bp",null,null,1025]
[79.0421904543894,894.368499755859,354002.96875,415015.6875,385533.6875,399830.4375,406768.84375,445265.15625,428168.28125,406882.03125,432097.96875,321435.96875,262539.375,269749.125,null,54,"fragment?",null,null,1026]
[429.906497845133,1144.20499674479,{"v":10664270,"d":"1.07E+07"},{"v":10583548,"d":"1.06E+07"},{"v":10612927,"d":"1.06E+07"},9996013,{"v":10024753,"d":"1.00E+07"},{"v":10124793,"d":"1.01E+07"},{"v":10550819,"d":"1.06E+07"},{"v":10220032,"d":"1.02E+07"},{"v":10209479,"d":"1.02E+07"},{"v":10001044,"d":"1.00E+07"},104548.0703125,108476.6171875,null,55,"bp",null,1,1027]
[497.893930354237,1147.43417358398,8528984,8337726,8278679,7956963.5,7994278,7806795,8315700.5,8014729.5,7934211,7952495,57639.73828125,55805.484375,null,55,"sodium-formate",null,null,1028]
[565.881383368605,1145.13832600911,7727755.5,7373753.5,7567933,7180313.5,7196207.5,6960218.5,7373199,7023039.5,7079931.5,7132131.5,31599.484375,34026.8828125,null,55,"potential bp",null,null,1029]
[633.868896228668,1146.12667846679,7071022.5,7280896.5,7037850.5,6754585,6793871.5,6663814,7049707.5,6727189,6810910,7104769,22931.224609375,19236.056640625,null,55,"potential bp",null,null,1030]
[973.80630113828,1144.60101318359,4087412.5,4219725.5,4356802.5,4108684.75,3997986.25,3861643.25,4132872.75,4074329.25,4041845,4154941.5,0,0,null,55,"potential bp",null,null,1031]
[1177.76886532759,1144.66398925781,2391093.5,2526500.25,2585649.5,2440221.5,2455103.75,2340536.25,2492116,2453451.25,2460833,2538690.5,0,0,null,55,"potential bp",null,null,1032]
[803.83746756581,1146.51701660156,1925814.125,1850053.875,2148210.25,1837159.5,1870190.375,1771732.5,2048842.5,1815179.625,1940721.25,1921484.125,0,0,null,55,"potential bp",null,null,1033]
[735.849943793425,1146.991015625,1772287.5,1922104.375,1881915.5,1841610.125,1938852.625,1653133.625,1846361,1677774,1869556.25,1781120,0,0,null,55,"potential bp",null,null,1034]
[871.824817537847,1146.52800292968,1847334.75,1897489.625,1868839,1915230.25,1745906,1634756.25,1919988.125,1810625,1821946.5,1781745.375,0,0,null,55,"potential bp",null,null,1035]
[1007.79975296781,1143.94400634765,1496549,1628136.375,1898018.625,1579878.375,1498206.375,1532968,1584516.5,1491655.625,1512449.375,1594559.875,0,0,null,55,"potential bp",null,null,1036]
[939.812223254165,1145.3150024414,1628515.375,1769662.25,1785234.5,1763300.5,1766340.75,1595538.75,1810428,1710714.375,1679097.125,1795422.25,0,0,null,55,"potential bp",null,null,1037]
[1075.78737349071,1146.59300537109,1396857.625,1518954.25,1496047.75,1385863.75,1353866.875,1424789.375,1522640.625,1454974.625,1505245.875,1312412.75,0,0,null,55,"potential bp",null,null,1038]
[667.862500774731,1146.79201660156,1289558.125,1408623.875,1254144.375,1263209.25,1229042.75,1224680.75,1269668,1282799.75,1211093.5,1157668.25,0,0,null,55,"potential bp",null,null,1039]
[1143.77509269307,1145.1230102539,1175280.375,1266242.375,1229081.875,1170416.5,1159019.5,1090627.375,1212180.875,1128832.25,1194552.25,1175165.375,0,0,null,55,"potential bp",null,null,1040]
[906.320234019247,1146.96602783203,536171.125,566619.8125,602668.9375,634365,605644.1875,503834.875,613325.25,526186,561812.75,545303.125,0,0,null,55,"potential bp",null,null,1041]
[1110.78442477867,1145.69702148437,613693.125,629601,612035.375,579202.25,599164.3125,575957.6875,624702.6875,570765.3125,631488.5625,611353.25,0,0,null,55,"potential bp",null,null,1042]
[770.345247072695,1143.95498046875,503452.34375,536886.1875,548704.1875,518560.09375,499301.03125,449930.78125,628155.5625,470472.21875,460914.09375,492482.53125,0,0,null,55,"potential bp",null,null,1043]
[940.313994115008,1145.64602050781,625442.75,580194.25,600101.5625,624425.4375,544021,565848,603323.875,565497.1875,610273.6875,549913.3125,0,0,null,55,"potential bp",null,null,1044]
[1042.29546266981,1144.65300292968,538623.0625,554458.0625,569782.875,541159.625,623593.5625,544752.4375,597036.75,480632.5,527172.8125,581861.3125,0,0,null,55,"potential bp",null,null,1045]
[974.307698031857,1145.77299804687,532281.5625,518053.8125,535494.8125,603775.25,597337.375,496990,538162.1875,528965.9375,542798.125,553227.125,0,0,null,55,"potential bp",null,null,1046]
[872.326603455551,1147.16900634765,564027.75,574538,579470.4375,510032.09375,524897.625,497975.0625,514953.3125,557278.5,541288.5625,593118.75,0,0,null,55,"potential bp",null,null,1047]
[1110.28289056618,1144.71302490234,451865.1875,529847.625,570157.625,528386.875,537138.25,459263.5,591859.5,496076.59375,519490.03125,491181,0,0,null,55,"potential bp",null,null,1048]
[1144.27663485219,1148.3330078125,508169.15625,531121.5,492196.03125,451112.75,479923.84375,466044.21875,585586.9375,468660.40625,514084.9375,513704.59375,0,0,null,55,"potential bp",null,null,1049]
[1008.30178952234,1145.3150024414,570286.3125,558015.3125,546081.0625,568104.625,554746.5625,517308.21875,572806.25,511938.21875,510961.21875,581207.75,0,0,null,55,"potential bp",null,null,1050]
[838.332614745104,1146.93801269531,545051.6875,579908.9375,551053.375,558619.125,453505.6875,461056.40625,538627,567144.4375,572363.125,547323.6875,0,0,null,55,"potential bp",null,null,1051]
[1076.28940344064,1144.44499511718,497730.25,559482.75,532497.9375,551557.75,467973.75,535399.1875,533510,571814.625,501987.90625,527975.3125,0,0,null,55,"potential bp",null,null,1052]
[736.35166619773,1146.01900634765,417163.875,544759.9375,468074.5625,459971.75,463904.84375,462903.25,491935.1875,444231.9375,471966.75,407105.75,0,0,null,55,"potential bp",null,null,1053]
[412.259009347228,1147.40751139322,501006.59375,522962.40625,495160.53125,420693.90625,466649.625,407164.40625,353954.53125,406973.09375,472281.125,521992.40625,97716.5546875,82078.3984375,null,55,"fragment?",null,null,1054]
[599.875049570748,1141.72698974609,413457.65625,397292.96875,492826.375,451159.84375,392791.40625,371608.84375,447513.28125,379088.875,382430.75,343844.40625,0,0,null,55,"potential bp",null,null,1055]
[1178.27051972484,1145.67902832031,406565.5625,418045.65625,476174.59375,413537.625,490785.3125,452235.5625,439584.53125,373658.125,397038.53125,470030.03125,0,0,null,55,"potential bp",null,null,1056]
[312.227822528489,1144.82167561848,344152.0625,340961.90625,398813.625,389359.53125,330135.59375,377758.78125,371184.3125,385265.875,327293.40625,423606.59375,48817.69140625,51045.703125,null,55,"fragment?",null,null,1057]
[702.357974059264,1143.53499755859,374362.09375,405908.625,420395.875,357041.40625,400209.1875,401814.5,391473.3125,358820.46875,395935.71875,327965.6875,0,0,null,55,"potential bp",null,null,1058]
[668.364262182074,1144.76101074218,364789.15625,315511.875,294668.65625,223601.296875,290098.0625,259586.859375,299115.125,279064.5,309059.3125,292735.78125,0,0,null,55,"potential bp",null,null,1059]
[1008.8021555127,1144.77899169921,291134.84375,299415.90625,300196.375,261031.21875,309634.78125,295524.84375,277192,254436.78125,275190.75,288695.125,0,0,null,55,"potential bp|C13 isotope #1",null,null,1060]
[1144.77749886407,1146.17501220703,252683.46875,285907.84375,270123.28125,238533.59375,297380.65625,238181.5,289011.21875,246353.4375,267234.8125,251835.765625,0,0,null,55,"potential bp|C13 isotope #1",null,null,1061]
[804.839966740681,1147.1580078125,262176.375,259497.625,292138.1875,267709.40625,243685.515625,250967.765625,270937.3125,220655.375,294149.0625,278948.46875,0,0,null,55,"potential bp|C13 isotope #1",null,null,1062]
[90.0070758583675,1142.67915852864,112942.7109375,207194.9375,129844.2734375,168800.109375,158915.625,123462.7265625,207541.4375,150023.953125,141347.046875,239435.0625,19170.720703125,19297.6640625,null,55,"fragment?",null,null,1063]
[198.983418090935,1144.80665079752,118600.6484375,120867.2734375,153333.6875,144855,132381.421875,131335.9375,130766.3359375,127531.0546875,121603.171875,110557.4375,8925.1796875,8644.8271484375,null,55,"fragment?",null,null,1064]
[413.262461831365,1149.359181722,148968.640625,123549.6875,147123.953125,141094.796875,136304.703125,120927.4296875,127642.125,118989.140625,121333,149915.703125,20352.119140625,22365.91796875,null,55,"fragment?|C13 isotope #1",null,null,1065]
[450.15733296806,272.94119567871,2518724.25,8263537.5,2833956.25,9453306,2333351.25,8002102.5,4071427,{"v":10535409,"d":"1.05E+07"},9690755,7191999,0,0,null,56,"bp",null,1,1066]
[467.183870647591,271.935897827148,1337537.25,4078042.5,1589007,5102792.5,1342952,4001809.5,2178434.25,5115359,4999531,3833854.25,0,0,null,56,"2M+NH3",null,null,1067]
[451.160656758208,272.510192871093,510602.84375,1726424.75,544164.375,2079279.375,498886.34375,1711286,862932.6875,2186330.25,2125176.25,1383372.25,0,0,null,56,"bp|C13 isotope #1",null,null,1068]
[468.187374532203,272.079696655273,281041,912505.8125,295066.09375,1025720,286488.375,841268.125,476554.0625,1082409.375,1030334.5625,749653.625,0,0,null,56,"2M+NH3|C13 isotope #1",null,null,1069]
[917.341502920377,271.697886149088,83687.390625,703265,107329.4453125,929070.9375,0,661536.6875,206170.734375,1054606.625,859782.1875,575045.8125,0,0,null,56,"potential bp",null,null,1070]
[912.572737670664,276.229299926757,207535.234375,309115.25,249239.484375,323821.4375,260925.234375,261912.0625,320879.84375,342975.59375,309319.75,471467.03125,0,0,null,56,"914.59-H2",null,null,1071]
[452.163154940709,272.079895019531,70567.4765625,241144.515625,76095.734375,298608.90625,63070.80859375,256014.015625,116022.578125,343231.4375,275459.03125,199378.765625,0,0,null,56,"bp|C13 isotope #2",null,null,1072]
[914.588237816746,275.658096313476,160666.65625,228506.96875,154042.578125,275913.6875,189036.65625,191042.625,225158.78125,230848.546875,245788.890625,321504.625,0,0,null,56,"912.57+H2",null,null,1073]
[394.094905573413,269.618000030517,0,156055.03125,0,220361.859375,52423.109375,165696.765625,100321.5703125,205806.984375,195265.28125,152507.03125,0,0,null,56,"butylation",null,null,1074]
[654.559348490681,279.373696899414,77315.015625,195340.34375,76180.75,103641.078125,77601.2734375,91091.0390625,89223.015625,137905.3125,110560.8515625,180432.125,0,0,null,56,"potential bp",null,null,1075]
[469.189742939478,271.026711600167,0,125457.7890625,0,153624.984375,0,143836.453125,59752.875,167341.359375,162924.484375,122982.953125,0,0,null,56,"2M+NH3|C13 isotope #2",null,null,1076]
[135.054488760807,841.984600830078,5366566.5,5398112.5,9470212,3887520.75,{"v":10202122,"d":"1.02E+07"},5960061,5730609,8953847,4689640,4787935.5,0,0,null,57,"bp",null,1,1077]
[136.057852398765,842.839404296875,303737.96875,309528.09375,564833.6875,234240.921875,550703,321795.21875,268926.34375,472986.03125,201907.421875,234009.40625,0,0,null,57,"bp|C13 isotope #1",null,null,1078]
[431.231024682421,347.311001586914,5000807.5,2548497.5,5481972,2960980.5,8511561,6089632.5,4638605,2225872,{"v":10172324,"d":"1.02E+07"},5933229.5,0,0,null,58,"bp",null,1,1079]
[432.234401517621,347.454400634765,1290641.5,675271.5,1541212.75,775080.5,2075987.375,1542769.375,1265798.75,596305.25,2687988.5,1533185.5,0,0,null,58,"bp|C13 isotope #1",null,null,1080]
[459.262290201854,343.451696777343,736043.1875,287881.25,874692.1875,655313.9375,1217344.75,1118262.5,788143.5625,203350.984375,1587477.25,1259254.375,0,0,null,58,"natural alkane chains",null,null,1081]
[415.207712641229,343.315100097656,805169,273341.46875,881659.875,443008.15625,1414498,866685,787063.5,192827.671875,1584080.75,902952,0,0,null,58,"fragment?",null,null,1082]
[845.434939392983,354.4494367327,267138.4375,0,283202.71875,0,514492,409134.90625,207444.125,0,1253877.375,353762.53125,0,0,null,58,"potential bp",null,null,1083]
[460.265773211779,346.738198852539,227598.9375,113908.1015625,270622.4375,199585.59375,357796.1875,329053.84375,228484.859375,67998.5703125,460359.5625,413805,0,0,null,58,"natural alkane chains|C13 isotope #1",null,null,1084]
[472.257479101737,347.982372283935,319895.46875,0,160238.515625,77974.953125,240592.234375,146185.953125,167973.609375,0,245366.5,166519.25,0,0,null,58,"2M+ACN+H",null,null,1085]
[118.078245395176,344.772876739501,113297.0234375,0,133401.640625,92678.8671875,190794.71875,126416.6171875,114959.2265625,0,262158.0625,138894.5,0,0,null,58,"fragment?",null,null,1086]
[817.417227699905,298.368331909179,0,0,8214721,3893774.25,9084561,5819922,8977526,0,8005363,0,0,0,null,59,"bp",null,1,1087]
[172.01369881097,949.751599121093,4211469,6658147,7568830,6658137.5,6012427,7230399,6536011,8909586,5147019,6492291,0,0,null,60,"bp",null,1,1088]
[97.9768529006058,948.175665961371,0,710496.0625,779145.4375,668193.0625,588942.125,667166.9375,630449.0625,801292.4375,433367.09375,617758.6875,0,0,null,60,"fragment?",null,null,1089]
[344.027549953978,948.016004774305,0,268557.9375,377048.0625,217766.953125,206722.09375,296364.75,242808.78125,394133.5,154533.3125,232102.875,0,0,null,60,"2-mer",null,null,1090]
[173.017068576686,951.032806396484,136541.390625,221747.96875,222401.484375,222091.640625,209172.125,234343.875,209886.0625,269549.96875,163716.140625,197363.46875,0,0,null,60,"bp|C13 isotope #1",null,null,1091]
[386.186002932063,356.721248626709,2629737,0,4344773,4067659.75,3948731.5,4420643,8849218,0,3349960.5,2152311,0,0,null,61,"bp",null,1,1092]
[403.212522485236,349.58800125122,2038677,0,6074981,3196645.75,3761378.25,3345579.25,6729667.5,0,2589962.5,1829217.625,0,0,null,61,"2M+NH3",null,null,1093]
[789.399459708592,347.982994079589,103431.25,0,940517,335408.53125,481023.8125,370179.8125,1577677.25,0,299864.1875,101631.7421875,0,0,null,61,"potential bp",null,null,1094]
[817.41691233322,352.799625396728,301075.4375,0,913617.4375,244969.4375,597180.375,578193.4375,1113381.875,0,980921.375,258018.53125,0,0,null,61,"potential bp",null,null,1095]
[337.334658889627,288.949200439453,666820.5,8562779,1286091.125,3453769,1850534.375,1099957.375,1693115.375,5534464,4911205,6580893.5,0,0,"CONTAMINANTDB_0125",62,"bp",null,1,1096]
[338.337953934495,288.520397949218,163469.546875,1914479.875,322257.40625,836727.875,440738.8125,302979.75,376121.8125,1278010.125,1211859.125,1527397.875,0,0,null,62,"bp|C13 isotope #1",null,null,1097]
[351.313987096982,290.925218370225,0,460617.84375,114157.9375,240394.109375,132265.578125,108626.015625,92645.546875,216972.953125,279857.78125,397548.59375,0,0,null,62,"oxidation>H2O elimination",null,null,1098]
[618.606161912738,289.822835286458,0,300072,82489.1875,208374.71875,0,0,114940.5,0,325813.09375,295952.9375,0,0,null,62,"potential bp",null,null,1099]
[329.220352715989,595.551098632812,174847.140625,4494489,152349.828125,188290.78125,117937.59375,193376.375,117970.09375,8535166,137336.15625,260282.671875,0,0,null,63,"bp",null,1,1100]
[166.005561185717,2379.69830322265,8305008.5,6836083.5,7776280.5,7565740,6795212.5,6467287,7254586,6700135.5,6871119,6842153,4666103.5,4727335.5,null,64,"bp",null,1,1101]
[80.5132962660489,2380.17749023437,8048085,6384478.5,6955753.5,7027905.5,6114699.5,5545482.5,6578784.5,5942013,5914998.5,5754911.5,3996757,4248128.5,null,64,"fragment?",null,null,1102]
[124.978954388499,2380.056640625,4236355.5,3375432.75,3901403.75,3757899.25,3410782.25,3198926,3457280.75,3324306.25,3402172.75,3331276,2420461.5,2546386.5,null,64,"2M+ACN+H",null,null,1103]
[89.5185481809396,2379.93831380208,2191777,1774608.5,2029651,1956657.625,1658505.125,1637693.5,1943259.75,1610853.625,1630028.875,1782388.5,1245441.625,1432278,null,64,"fragment?",null,null,1104]
[254.937040282496,2380.05749511718,1802669.125,1266594.875,1577233.5,1573320,1210272.375,1174948.375,1436067.625,1313209.875,1194624.875,1228320.375,577973.25,603632.1875,null,64,"potential bp",null,null,1105]
[101.026526009275,2380.05830891927,1757450.5,1425607.125,1564163.5,1654441.875,1362434.5,1276392.125,1539715.5,1334958.125,1333078.875,1315244,858480.625,983529.9375,null,64,"fragment?",null,null,1106]
[278.903619888073,2379.57995605468,1661858.375,1241625.875,1370588.125,1436090.875,1294205.625,1203540.375,1326508.625,1288247.5,1336563.25,1281147.75,1031810.0625,1070625.5,null,64,"potential bp",null,null,1107]
[59.9999717573595,2380.41581217447,1055347.625,773639.625,856614.8125,815128.1875,753354.4375,660300,885633.875,723762.5625,710034.25,753604.5625,491582.9375,551373.0625,null,64,"fragment?",null,null,1108]
[280.900478680205,2379.21915690104,975789.125,692350.4375,764868.875,761545.25,732588.5,683766.5,763652.8125,714571.0625,735592.125,786918.125,578873.3125,633383.9375,null,64,"potential bp|S34 isotope #1",null,null,1109]
[170.984479188662,2380.29746500651,968695.375,808739.5625,907584.5,926759.4375,791928.9375,743511.8125,840961.125,744370.0625,828116.125,784244.1875,505563.0625,558440,null,64,"potential bp",null,null,1110]
[282.899450401624,2379.33829752604,677726.375,465010.4375,512018.375,519646.65625,424695.15625,424069.59375,463733.46875,440590.09375,457628.4375,482745.71875,392931.03125,404365.3125,null,64,"potential bp|C13 isotope #1",null,null,1111]
[81.0149556763297,2380.77412923177,588413.1875,417911.75,524140.75,476393.8125,411289.4375,388729.21875,439967.5,404021.375,411970.5625,375782.53125,281564,286666.0625,null,64,"fragment?",null,null,1112]
[230.963795716593,2380.89581298828,449188.15625,345997.28125,517410.875,311199.6875,445382,261363.109375,423850,237865.734375,366130.5,207731.96875,116661.9765625,157117.453125,null,64,"potential bp",null,null,1113]
[213.910437679839,2380.53415934244,514758.5,361398.375,436381.84375,377585.125,342419.4375,287435.03125,381090.65625,345369.40625,328306.9375,397295.0625,146705.71875,145378.609375,null,64,"potential bp",null,null,1114]
[167.008897327053,2380.17584228515,462711.40625,373720.90625,429615.03125,394461.875,388819.40625,371690.75,401249.75,394356.5,367743.65625,374995.8125,222711.0625,286027.28125,null,64,"bp|C13 isotope #1",null,null,1115]
[212.011099711314,2380.29581705729,434218.53125,387843.4375,414049.90625,423218.09375,414217.96875,386475.1875,389649.21875,411554.4375,383399.96875,394857.34375,231663.6875,264556.90625,null,64,"formic acid",null,null,1116]
[408.861518198105,2380.05580647786,418681.34375,269642.625,335046.1875,308629.75,277197.125,235821.46875,279721.375,295268.78125,298306.03125,265121.15625,155727.75,149563.640625,null,64,"potential bp",null,null,1117]
[384.895021925291,2380.53580729166,360086.34375,217613.078125,296839.96875,246061.8125,164046.515625,172417.296875,213067.015625,194552.078125,189858.046875,213801.140625,62759.51171875,64310.91015625,null,64,"potential bp",null,null,1118]
[319.930153962885,2379.45831298828,280664.0625,227958.75,239217.34375,241003.109375,241635.734375,223188.203125,242592.140625,218279.34375,213260.46875,228666.1875,175549.3125,175611.875,null,64,"potential bp",null,null,1119]
[258.958757414124,2381.13248697916,277354.46875,175950.921875,274126.40625,184337.265625,245355.65625,129683.75,229343.859375,129389.7421875,201003.9375,119511.140625,66153.1328125,75852.15625,null,64,"potential bp",null,null,1120]
[410.858342980559,2381.13415527343,238822.875,160178.46875,183224.75,176257.59375,151458.328125,150007.3125,175904.8125,169877.90625,146660.109375,175545,92303.7734375,76225.1171875,null,64,"potential bp|S34 isotope #1",null,null,1121]
[82.5097051977692,2379.57832845052,195654.671875,154821.375,210685.671875,170064.5625,164784.34375,125693.2890625,162646.796875,116480.8046875,153415.96875,137182.515625,105086.828125,104003.734375,null,64,"fragment?",null,null,1122]
[295.963576716656,2380.0566813151,203189.953125,173070.140625,176075.40625,155047.90625,146437.265625,154910.03125,161344.046875,155334.125,132078.46875,137168.734375,65417.62890625,72061.3125,null,64,"potential bp",null,null,1123]
[151.939870854965,2381.25248209635,184258.265625,178801.578125,176500.21875,181629.59375,169095.75,183768.859375,171429.125,196650.765625,161154.96875,187575.890625,132646.40625,132971.3125,null,64,"fragment?",null,null,1124]
[184.01613145334,2381.01499430338,182441.1875,158531.75,192721.609375,160599.671875,136212.90625,157716.578125,140735.84375,137125.1875,171893.5,151416.109375,108646.734375,127557.25,null,64,"plus h2o",null,null,1125]
[169.998424131276,2380.89416503906,184833.9375,153028.234375,178371.859375,175106.84375,157251.640625,141625.296875,172169.703125,169432.828125,157585.75,162477.5,126138.21875,121557.8359375,null,64,"potential bp",null,null,1126]
[90.0202187876903,2381.01582845052,169671.34375,111660.3671875,135481.921875,115705.84375,133350.390625,102858.5,114287.734375,102124.8515625,113943.984375,121244.0859375,73351.28125,93141.640625,null,64,"fragment?",null,null,1127]
[321.927098684427,2381.97416178385,155656.1875,125558.5390625,145623.34375,135583.890625,141927.640625,130103.15625,139886.53125,130363.796875,132736.0625,135660.203125,104997.1953125,92260.8359375,null,64,"potential bp|S34 isotope #1",null,null,1128]
[237.8770017317,2381.25494384765,154662.734375,110723.578125,126894.8046875,125896.34375,123813.515625,104547.8046875,110764.09375,105238.8046875,127315.5546875,123634.9140625,93033.21875,88761.890625,null,64,"potential bp",null,null,1129]
[412.856895121286,2380.65498860677,145426.5625,104451.953125,113783.3671875,108787.8828125,101558.46875,99918.078125,135322.015625,89376.0234375,94466.8203125,102099.5546875,61087.00390625,65981.0234375,null,64,"potential bp",null,null,1130]
[125.982300294526,2380.65665690104,132308.015625,106414.65625,129912.0859375,114295.046875,123380.984375,88495.921875,108888.25,99218.140625,105392.2421875,104099.7734375,71248.3515625,73842.9140625,null,64,"2M+ACN+H|C13 isotope #1",null,null,1131]
[83.9524301588851,2380.41666666666,128900,106151.8515625,123168.0859375,99492.953125,105102.5,97432.71875,105647.453125,100844.8671875,105987.078125,105422.4296875,92667.515625,73151.5390625,null,64,"2*acetonitrile",null,null,1132]
[142.989559387325,2381.25331624348,100355.1875,90615.25,109718.3515625,100497.4453125,77370.3203125,94300.078125,99161.203125,84053.1875,94157.796875,99731.7265625,70555.2421875,83573.953125,null,64,"fragment?",null,null,1133]
[367.834932344605,2379.57749430338,108150.3828125,67781.3125,75274.53125,74897.6640625,60999.73046875,79408.375,80535.125,66934.484375,75487.3203125,75590.921875,39740.59765625,56790.8828125,null,64,"potential bp",null,null,1134]
[497.793058012763,2378.27777777777,104433.203125,66005.234375,84968.6640625,78247.53125,62599.09375,0,57046.73046875,65527.63671875,55579.7265625,66320,0,0,null,64,"potential bp",null,null,1135]
[323.925932697305,2380.17494710286,98660.8671875,79597.3203125,87570.7109375,101549.0078125,83263.4375,78590.0625,90593.5546875,89754.546875,85796.2890625,76901.1171875,65455.57421875,61851.19921875,null,64,"potential bp",null,null,1136]
[128.971838619793,2381.37251790364,90804.9296875,70247.6328125,77331.46875,80300.078125,71794.7109375,70165.8359375,71091.953125,72052.546875,75398.1953125,64060.5859375,41374.9375,46148.1640625,null,64,"fragment?",null,null,1137]
[281.896425606675,2379.6919921875,71176.0703125,61475.6953125,77226.3515625,85603.6171875,47595.01953125,57034.125,73780.421875,67051.546875,59944.23046875,83661.734375,0,0,null,64,"potential bp",null,null,1138]
[215.055966536196,995.977587890625,4058427.5,5623837.5,3349623.75,1667647.25,2277445.75,1363423.625,5352462,4250825,8267706,5361003.5,0,0,null,65,"bp",null,1,1139]
[361.125119275288,995.407293701171,1287594.625,2727323.75,1421516.625,813128.5,1125181.75,720963.75,2514426.75,2046874.25,3768945,2419858.5,0,0,null,65,"potential bp",null,null,1140]
[430.111747213757,996.015563964843,249772.390625,590578.3125,282049.6875,0,0,0,526984.75,384715.1875,1183373.25,581411.25,0,0,null,65,"2-mer",null,null,1141]
[197.045329592663,996.407696533203,646720.25,674130.5,434043.5625,179227.265625,243476.03125,183089.5625,715293.8125,550746.125,991826.125,650094,0,0,null,65,"minus h2o",null,null,1142]
[653.263412383057,993.925333658854,0,451292.25,304518.59375,127874.1875,230150,137436.453125,418857.6875,384008.75,801704.625,401549.5,0,0,null,65,"potential bp",null,null,1143]
[507.194411378276,994.324867248535,0,424002.15625,211887.28125,0,196791.96875,112210.0546875,359439.15625,281091.0625,507594.6875,271657.03125,0,0,null,65,"potential bp",null,null,1144]
[362.128615447824,996.218994140625,132891.421875,299819.15625,181187.171875,0,135941.703125,0,357207.65625,241622.3125,456262.59375,250365.109375,0,0,null,65,"potential bp|C13 isotope #1",null,null,1145]
[216.059270698314,995.45221625434,209520.734375,342174.5625,213807.03125,108367.6796875,132337.9375,0,297963.875,226644.203125,424750.84375,263954.71875,0,0,null,65,"bp|C13 isotope #1",null,null,1146]
[545.735387844684,993.412275041852,0,325430.15625,218682.765625,0,139511.8125,0,327773.125,275255.09375,396237.84375,273424.625,0,0,null,65,"potential bp",null,null,1147]
[674.5365131437,501.108001708984,91570.0625,7730062.5,6576763.5,6300269,5524203,7001706,6857286,7105499.5,6458740,8157061,0,0,null,66,"bp",null,1,1148]
[720.577902685473,501.732669406467,0,4496164,5171069,4259807.5,4983204,4669630,5119710,5089475.5,4134664.5,5167224.5,0,0,null,66,"potential bp",null,null,1149]
[675.539868910145,502.2095574273,0,3119732.75,2762072.75,2661886.25,2224200.25,2775409.25,2725281.5,2874327.25,2597377.5,3460511.5,0,0,null,66,"bp|C13 isotope #1",null,null,1150]
[721.581303962081,501.097225613064,0,1919587.25,2134301,1914049.25,2091519.875,1957962.5,2243545.5,2147529,1842535.75,2309004,0,0,null,66,"potential bp|C13 isotope #1",null,null,1151]
[722.584562110325,501.89111328125,0,453927.3125,519603.25,416163,509754.375,517499,544434.75,553232.0625,408513.625,588315.375,0,0,null,66,"potential bp|C13 isotope #2",null,null,1152]
[706.56367740207,504.273111979166,0,245723.25,333711.78125,260076.4375,275891.25,257381.390625,276955.03125,310474.25,282790.375,292567.03125,0,0,null,66,"methanol",null,null,1153]
[328.262999441417,501.25589328342,0,240217.328125,192184.65625,207202.65625,170832.21875,239707.265625,275372.4375,269726.1875,204271.765625,282843.9375,0,0,null,66,"fragment?",null,null,1154]
[707.566199366412,504.272776285807,0,98103.0234375,115838.2734375,89447.3515625,100676.125,93048.4921875,122973.09375,137448.359375,101232.4375,149170.90625,0,0,null,66,"methanol|C13 isotope #1",null,null,1155]
[167.05828472807,824.4666015625,7575740,1662836.125,1396719.5,1806932.5,1342772,1814928.875,1809713.875,1770875.25,1959319.5,2886531.5,0,0,null,67,"bp",null,1,1156]
[149.047704211726,824.465502929687,3270947,683235,718545.125,710434.5625,485475.65625,707819.875,697390.6875,721213.9375,788553.375,1205480.125,0,0,null,67,"minus h2o",null,null,1157]
[161.105198851682,906.412493896484,3384420.75,4194853,7190718.5,5712676,5837708,5823375,5540532.5,6983330.5,3489316.5,6031302,0,0,null,68,"bp",null,1,1158]
[131.06946733972,903.420001220703,728531.75,1112355.875,1255792.25,917174,1145338.375,864523.875,969945.8125,1085686.875,1094120,1174987.875,0,0,null,68,"fragment?",null,null,1159]
[162.108554529677,906.128497314453,247762.78125,329299,526993.25,478087.40625,430753.1875,423530.03125,407967.90625,524281.71875,258529.140625,447777.125,0,0,null,68,"bp|C13 isotope #1",null,null,1160]
[324.036042865524,908.836779785156,100413.8671875,144404.203125,117568.75,239679.59375,163691.6875,188699.921875,229610.75,221197.0625,198418.53125,106215.8515625,0,0,null,68,"potential bp",null,null,1161]
[115.074507441771,911.590169270833,110290.5078125,132788.984375,121838.03125,105502.8828125,137200.53125,137216.6875,155297.46875,128630.3671875,97225.3671875,112757.703125,57680.6796875,51485.99609375,null,68,"fragment?",null,null,1162]
[331.32407199237,506.400296020507,677226.5625,741288.125,2497852.25,1290902.5,6879104,1061250.625,973940.4375,1164628.5,824796.5625,1218129.5,0,0,null,69,"bp",null,1,1163]
[332.327363193371,506.403298950195,154879.625,190601.546875,581390.5,303834.84375,1756481,245197.640625,220875.40625,262608.1875,175805.21875,288377.0625,0,0,null,69,"bp|C13 isotope #1",null,null,1164]
[429.236386318001,558.1541015625,779261.4375,3534511.75,807538.3125,789259.5,1292462.875,854987.3125,817243.75,6804675,847819.9375,411761.71875,0,0,null,70,"bp",null,1,1165]
[430.23978658874,558.01079711914,182714.234375,798635.875,176828.5625,167754.859375,299318.84375,189997.21875,189750.109375,1497400.25,197754.125,105861.8515625,0,0,null,70,"bp|C13 isotope #1",null,null,1166]
[157.146670097262,811.765335083007,1974056.125,3253568.5,2598872,1615056.375,3803930.75,2295111.25,2274548.25,6683133.5,2356662,1710497.125,76994.1875,53775.09765625,null,71,"bp",null,1,1167]
[158.150018255728,812.045294189453,200027.734375,313860.09375,240098.09375,134819.625,353022.375,210390.90625,177672.796875,645952.4375,204098.46875,153253.203125,0,0,null,71,"bp|C13 isotope #1",null,null,1168]
[457.340502517854,298.400166829427,526498.8125,3670413.75,448258.6875,519574.71875,452982.46875,535567.0625,384464.96875,6648346,505260.96875,385580.25,208036.6875,199760.5625,null,72,"bp",null,1,1169]
[413.314346296643,295.90542602539,482634.09375,3972909,438646.46875,486145,404148.375,471490.78125,406285.84375,6408293.5,509756.78125,357460.40625,180415.5,197351.59375,null,72,"fragment?",null,null,1170]
[501.366745124953,299.944503784179,399285.78125,2908697,367865.1875,355903.09375,438298.3125,395709.0625,337408.1875,5196847,415971.15625,348297.5,187287.59375,182896.109375,null,72,"potential bp",null,null,1171]
[369.347880652231,291.37509765625,408931.03125,1437418.75,526082.8125,402838.5625,433562.5,512236.34375,394873.90625,1852715.5,377544,432558.75,0,0,null,72,"fragment?",null,null,1172]
[164.068529337668,297.50350036621,195024.859375,638393.8125,222222.015625,98352.4140625,395234.5625,247165.640625,196017.171875,1082370.25,490930.21875,248365.25,0,0,null,72,"fragment?",null,null,1173]
[368.344519103604,285.297831217447,1446991.375,4548663.5,1990979.625,1368522.375,1521234.125,1630169.625,1408927.625,6388063,1334659.625,1258380.625,71380.8046875,57342.9765625,null,73,"bp",null,1,1174]
[555.522751267172,287.379895019531,178460.34375,252901.578125,217784.71875,168611.03125,183927.65625,227666.578125,148450.578125,276874.28125,113202.2421875,175139.4375,0,0,null,73,"potential bp",null,null,1175]
[336.266594568698,288.392333984375,0,156673.671875,62817.296875,0,90096.8984375,81803.5,0,206661.171875,0,90176.71875,0,0,null,73,"fragment?",null,null,1176]
[133.019747629915,821.613098144531,633409.6875,3095828.25,857606.875,810166.875,891301.6875,1094341,981781.75,6310079.5,947913.1875,424462.15625,0,0,null,74,"bp",null,1,1177]
[450.157333594085,429.661401367187,3467327.25,2396360.25,1115967.5,3697030.75,696456.9375,1244752,1301065,6208216,5614710.5,4610450,0,0,null,75,"bp",null,1,1178]
[467.183906158483,422.062896728515,1242994,1082099.375,358987.09375,1821324.5,334776.09375,733030.3125,617717.5,2702976.5,2570025,2016342.5,0,0,null,75,"2M+NH3",null,null,1179]
[773.557402303371,425.933203125,660046,605249.8125,816405.375,748311.875,868786.0625,472423.75,843149.5,1367997.375,1214010.625,1358215.875,0,0,null,75,"771.54+H2",null,null,1180]
[451.160689735856,426.22080078125,669731.625,489117.625,166200.65625,795034.3125,151752.03125,270707.6875,268696.3125,1291512,1133022.625,939751,0,0,null,75,"bp|C13 isotope #1",null,null,1181]
[774.560822150149,426.506704711914,300278.84375,269252.09375,397542.0625,304408.9375,379999.1875,212957.4375,406927.6875,628052.9375,604493.5625,627110.0625,0,0,null,75,"771.54+H2|C13 isotope #1",null,null,1182]
[1177.71016304171,428.849443223741,196965.078125,232527.171875,0,315217.90625,70084.9453125,99036.640625,84861.265625,571306.375,347191.96875,382477.40625,0,0,null,75,"potential bp",null,null,1183]
[468.187238726386,427.573893229166,0,219283.703125,66808.9375,333473,63584.48046875,86599.15625,122487.8515625,563499.375,509741.40625,447930.4375,0,0,null,75,"2M+NH3|C13 isotope #1",null,null,1184]
[1178.71270594638,426.480336507161,0,157064.109375,0,213533.75,0,64759.07421875,0,386433.40625,238155.484375,290143.1875,0,0,null,75,"potential bp|C13 isotope #1",null,null,1185]
[862.557553704591,421.629605102539,116700.7265625,110540.5234375,220297.296875,147918.390625,114861.6953125,97340.5234375,127449.359375,312653.3125,256551.46875,313971.21875,0,0,null,75,"potential bp",null,null,1186]
[771.542080333637,425.789102172851,119181.3046875,147333.953125,146844.84375,127041.84375,144340.46875,107661.828125,150656.46875,249209.359375,244776.421875,255261.65625,0,0,null,75,"773.56-H2",null,null,1187]
[804.213471869818,422.069409179687,0,108657.8671875,0,166564.5,0,0,0,165706.171875,171529.875,205538.96875,0,0,null,75,"potential bp",null,null,1188]
[182.086738747125,1384.45875549316,0,0,4078082,3571194.5,3769331.5,4088559,4506776,4875608,4951249.5,6175516.5,0,0,null,76,"bp",null,1,1189]
[165.060160759981,1384.81875610351,0,0,462627.21875,387354,404949.625,473517.5,513365.125,566308.375,533298.75,685837.5,0,0,null,76,"minus nh3",null,null,1190]
[183.090033509423,1384.27500915527,0,0,258116.671875,248122.453125,213915.046875,272676.84375,326980.84375,327557.625,315623.5,414958.65625,0,0,null,76,"bp|C13 isotope #1",null,null,1191]
[226.050698873286,1384.09748840332,0,0,179892.4375,177267.328125,163133.125,189832.140625,233638.484375,236970.609375,225875.015625,274537.625,0,0,null,76,"potential bp",null,null,1192]
[119.054649722139,1385.36250305175,0,0,91009.5,73483.1015625,75391.8359375,96644.5625,95977.5078125,114346.4140625,114730.375,152336.390625,0,0,null,76,"fragment?",null,null,1193]
[364.173710910923,1385.36125183105,0,0,65820.515625,46714.703125,43979.125,37241.47265625,75414.40625,86134.765625,89022.2578125,136311.515625,0,0,null,76,"2-mer",null,null,1194]
[164.076132698955,1384.9974822998,0,0,75677.640625,72034.359375,59845.3515625,66461.6953125,76492.6328125,87079.2265625,86567.734375,95162.9140625,0,0,null,76,"minus h2o",null,null,1195]
[204.068722804511,1384.46000671386,0,0,40724.40625,32025.587890625,31849.705078125,40802.609375,47788.2421875,54791.30859375,59409.953125,60747.96484375,0,0,null,76,"2M+Na",null,null,1196]
[219.110816146987,401.056903076171,2211225.25,1727596,1694100.875,2211549,4758991.5,5226918.5,4179478.25,6086384.5,5569297.5,6127966.5,0,0,null,77,"bp",null,1,1197]
[145.157931781107,1617.10100097656,0,5558731.5,0,5404368.5,4669458.5,5763881.5,5458097,5982236,5327353.5,5585159.5,2691359.5,2457322.25,null,78,"bp",null,1,1198]
[146.161246605131,1612.7919921875,0,424677.90625,0,430967.3125,359586.59375,458918.5,434740.3125,445532.5,428611.9375,448932.46875,213472.375,195774.140625,null,78,"bp|C13 isotope #1",null,null,1199]
[414.204364378112,352.729299926757,3122041.5,1001804.875,2506186,1734308.875,5039493,3426862.75,2854270,712763.25,5864592.5,3560222.5,0,0,null,79,"bp",null,1,1200]
[89.0476480857288,992.821085611979,2668077.5,2520320,5763065,4511422.5,2753786.75,2264491.75,2392178.5,2147140,3770675.5,3345156.5,271418.375,224106.421875,null,80,"bp",null,1,1201]
[173.141608521633,772.079809570312,955500.5,4005614.5,4763012.5,5458978,4341339,5234714,5294562,4436321,5673763.5,2841388.5,0,0,null,81,"bp",null,1,1202]
[174.144944637769,772.365100097656,82366.25,358945.21875,442046.28125,573949,428634.3125,466099.71875,454752.6875,429124.71875,485426.28125,295700.15625,0,0,null,81,"bp|C13 isotope #1",null,null,1203]
[167.058275472946,775.07720336914,182582.765625,314137.15625,271962.1875,343681.96875,218205.78125,381131.90625,286107.21875,373772.3125,302030.84375,325968.28125,0,0,null,81,"fragment?",null,null,1204]
[197.080095224942,770.288113064236,0,73818.0234375,161193.78125,88088.609375,98330.21875,115714.8046875,91264.1796875,122841.3828125,120039.1015625,112330.3828125,0,0,null,81,"potential bp",null,null,1205]
[156.995592237173,2524.60583496093,5669519,2740850.75,4514859,2351935,3810575.25,2253105.25,3205500.25,1983938.875,2933400.5,1820471.25,1812621.625,2115734,null,82,"bp",null,1,1206]
[175.00617797498,2533.01251220703,799830.3125,436681.75,689926.6875,381002.25,538124.8125,364969,497884.71875,299009.15625,457856.71875,266133.65625,245468.90625,340180.125,null,82,"plus h2o",null,null,1207]
[145.1579135095,1492.625,0,4913736.5,0,4370299.5,4808466,5139321.5,5457449.5,5495107,4867199.5,5027458,3357703,3691072.75,null,83,"bp",null,1,1208]
[146.16125007469,1485.28701171875,0,375980.59375,0,378408,372751.5,406976.96875,428943.75,428898.53125,393900.625,409227.21875,280634.75,316973.25,null,83,"bp|C13 isotope #1",null,null,1209]
[729.531532407815,440.779995727539,5456649,3919403.25,2464394,2499054.25,1933902.5,2146578,3845734.25,3783257.5,3338419,4880223,0,0,null,84,"bp",null,1,1210]
[730.534538583465,441.064495849609,2405496.75,1699279.375,1140665.625,1060030.125,859206.625,990629.625,1869835.75,1637801.5,1383975.5,2065167.375,0,0,null,84,"732.55-H2",null,null,1211]
[780.550267277953,436.934799194335,882182.6875,772367.8125,533475.8125,566896,380914.25,508934.84375,698197.25,586737.875,658894.375,651524.1875,0,0,null,84,"potential bp",null,null,1212]
[758.599326063594,442.841837565104,633654.4375,655693.6875,0,0,0,0,800482.625,729622.0625,319824.46875,523742,0,0,null,84,"potential bp",null,null,1213]
[732.5507655634,440.779800415039,767238.4375,511488.71875,403800.78125,383381.8125,354814.5,358181.125,529676.75,516644.375,463790.40625,453711.8125,0,0,null,84,"730.53+H2",null,null,1214]
[175.030340235135,442.204797363281,368692.78125,488052.25,329805.59375,264060.8125,529001.5625,253378.75,482839.28125,456075.90625,434099.15625,549187.6875,0,0,null,84,"fragment?",null,null,1215]
[223.066824668527,434.512496948242,340335.3125,174057.875,154921.296875,157682.109375,177438.484375,153807.375,207309.53125,357484.875,157807.609375,147779.40625,0,0,null,84,"fragment?",null,null,1216]
[189.972146552514,2422.59751383463,5006679.5,4873905.5,4636461.5,4875431,5233828.5,4979300,4673132.5,4801240.5,4910386,4840035,4988527,5113550.5,null,85,"bp",null,1,1217]
[148.945557953631,2421.99416097005,4207034,4177928,3952165.75,3990157.25,4815994,4181635.75,3913449.25,3945648.25,4021525.75,4035177.75,4237318.5,4406504,null,85,"2M+ACN+H",null,null,1218]
[191.969036536062,2422.95749918619,2922784.25,2836977.5,2682166.75,2827995.5,3029204,2767504.25,2634025.75,2683876.75,2639442.75,2773569.5,2867916,2946196.5,null,85,"potential bp",null,null,1219]
[152.941219797741,2418.04498291015,1585064.875,1591424.875,2302296,1529407.375,1501895.625,1622361.25,1499180.5,1492309.125,1630130.25,1571228.625,1596779.125,1785225.75,null,85,"fragment?",null,null,1220]
[304.867036174447,2422.72086588541,505939.78125,456933.375,433644.40625,428502.71875,437815.25,436219.96875,425571.75,450054.1875,448441.75,434296.5625,465703.875,752025.1875,null,85,"potential bp",null,null,1221]
[306.865534160797,2417.06333414713,379095,332378.59375,310162.15625,314105.84375,316978.96875,330754.46875,327022.8125,372754.1875,333443.4375,403062.5,328742.6875,353193.15625,null,85,"potential bp",null,null,1222]
[92.4965385294916,2430.375,350577.5625,321099,290467,300820.3125,339520.09375,336353,314476.8125,270890.875,330273.53125,296942.21875,328047.71875,402615.4375,null,85,"fragment?",null,null,1223]
[345.893635720759,2429.90079752604,253645.015625,225032.4375,216887.765625,234030.6875,223353.6875,231635.015625,227806.515625,243520,218970.515625,247055.78125,244336.71875,254424.921875,null,85,"potential bp",null,null,1224]
[308.86257062839,2417.67834472656,190830.765625,170734.875,151935.75,170760.984375,174006.5,175192.6875,171110.15625,163857.515625,192489.859375,171213.5625,232816.15625,166732.203125,null,85,"potential bp|S34 isotope #1",null,null,1225]
[194.971158793452,2416.47835286458,115501.421875,112394.03125,109574.0390625,118849.6640625,106568.5234375,121699.75,107258.2421875,119683.5,111691.34375,121113.734375,117436.1953125,121893.1953125,null,85,"potential bp",null,null,1226]
[303.292769397335,514.037412007649,595913.6875,544367,2131937.25,940414.8125,5224818.5,816498.375,634695.6875,656572.8125,735417.8125,1043233.25,63601.9453125,82511.78125,null,86,"bp",null,1,1227]
[304.296032875975,512.262301635742,154139.59375,122623.2265625,463538.125,195139.015625,1106781.875,164678.640625,150201.0625,151949.640625,173812.515625,235623.96875,0,0,null,86,"bp|C13 isotope #1",null,null,1228]
[129.151745141341,596.687006632486,2076851,1554375.375,5198265,1488639.875,3878907.75,1343889.5,3359336.75,1818156.75,3169303.25,552872.375,277307.53125,248645.359375,"CONTAMINANTDB_0033",87,"bp",null,1,1229]
[136.073549006765,597.268408203125,409958.96875,268724.65625,987387.5625,401838.09375,988160.8125,543252.125,1592673.375,326752.375,551103.875,219327.125,0,0,null,87,"potential bp",null,null,1230]
[130.155084346017,596.947116427951,152188.671875,136444.515625,491264.1875,149416.734375,324822.90625,92741.40625,284828.84375,162633.953125,268192.5625,0,0,0,null,87,"bp|C13 isotope #1",null,null,1231]
[537.512353487582,289.227899169921,4004515.75,3942194.5,3023845.25,4374847,2592785.75,5181530,3005105.25,4583630,2620419,3335313.25,0,0,null,88,"bp",null,1,1232]
[538.515696103616,292.081298828125,1470190.25,1527052.125,807840.0625,1068939.25,931707.6875,1941666.875,1061848,1804366.375,916573.75,1139605.75,0,0,null,88,"540.53-H2",null,null,1233]
[539.529640781599,290.943597412109,658332,598388.875,656143.0625,1142205.625,420563.28125,649880.1875,460186,608732,423056.125,338763.53125,0,0,null,88,"double bond",null,null,1234]
[519.501678587063,292.285908092152,927705.4375,840696.375,686900.5625,1022386.0625,574883.625,1075132.375,673727.875,1014478.75,373485.03125,585577.5,49617.5078125,0,null,88,"minus h2o",null,null,1235]
[519.501619327657,287.361000754616,927705.4375,840696.375,686900.5625,1022386.0625,574883.625,1075132.375,673727.875,888020.75,575860.625,739156.5,49617.5078125,0,null,88,"minus h2o",null,null,1236]
[509.480922276555,287.664495849609,695630.4375,674430.5625,411620.78125,663795,391154.71875,800741.6875,490849.65625,645806.625,463833.75,575775.25,0,0,null,88,"511.50-H2",null,null,1237]
[551.527823287029,287.521697998046,520094.03125,602304.9375,428214.53125,653262.4375,423505.53125,718624.4375,358409.5625,725467.3125,373560.53125,441006.125,0,0,null,88,"553.54-H2",null,null,1238]
[565.543970001273,292.65220336914,343932.96875,344106.75,274579.75,402733.0625,256479.25,436166.78125,219603.40625,509505.46875,243762.4375,291987.5,0,0,null,88,"natural alkane chains",null,null,1239]
[520.504994814583,288.944995117187,319453.25,283784.5625,250649.203125,369101.03125,235281.03125,443332.625,224504.5,362605.40625,217012.21875,249224.125,0,0,null,88,"minus h2o|C13 isotope #1",null,null,1240]
[511.497045616855,286.950994873046,356692.96875,272421.09375,228960.25,419680.03125,161793.53125,340139.9375,205735.953125,244914.6875,165590.859375,128309.3515625,0,0,null,88,"509.48+H2",null,null,1241]
[540.531898701819,290.652597045898,264154.6875,216395.734375,250567,399272.1875,190798.71875,376503.28125,208633.46875,315480.75,147451.140625,129297.6640625,0,0,null,88,"538.52+H2",null,null,1242]
[552.531218107862,287.091998291015,213306.453125,235223.09375,208565.125,229914.71875,133948.484375,298832.25,182760.671875,321045,104949.21875,178141.53125,0,0,null,88,"553.54-H2|C13 isotope #1",null,null,1243]
[510.484285116695,287.234698486328,247993.25,268441.9375,177162.140625,219299.671875,124493.6640625,288649.59375,156039.890625,201820.875,139355.40625,201226.171875,0,0,null,88,"511.50-H2|C13 isotope #1",null,null,1244]
[523.496547725115,287.378900146484,242853.453125,277853.34375,166494,211878.875,206847.28125,272476.625,158133.1875,256723.59375,187124.078125,262229.71875,0,0,null,88,"methylation (-H2O)",null,null,1245]
[311.319008646912,289.520999145507,214808.15625,244013.765625,154920.75,177734.71875,185436.703125,129996.484375,223620.6875,223981.828125,192957.046875,119226.4140625,0,0,null,88,"fragment?",null,null,1246]
[553.54436339705,294.078796386718,119459.0703125,216497.625,184744.03125,243696.703125,135031.671875,237240.390625,128534.125,194851.515625,105298.671875,58918.94140625,0,0,null,88,"551.53+H2",null,null,1247]
[535.496597032015,287.105333116319,179904.515625,181099.15625,0,147087.78125,93683.0390625,196978.734375,184129.359375,170706.5,93799.9765625,199291.859375,0,0,null,88,"double bond",null,null,1248]
[271.178568610355,600.12470703125,313587.75,2657122.75,334447.96875,219579.71875,413796.78125,266065.90625,178477.25,5068772,259281,464529.21875,0,0,null,89,"bp",null,1,1249]
[145.157912063909,1325.14699707031,0,2974341.5,0,2207092,3763677.5,3926023.5,5032035,3869377.75,3080234.5,3447894.5,4552698.5,4444976,null,90,"bp",null,1,1250]
[145.157912113415,1383.99802246093,0,3554191.75,0,2931994.25,4111335.25,4616735.5,5032035,4461325.5,3730110.75,3936543,4272741,4376898,null,91,"bp",null,1,1251]
[369.288160184431,294.125,352781.46875,2898928,305489.78125,392522.8125,316237.375,387004.15625,300890.84375,4967481,293996.375,212180.65625,110410.3125,107977.4609375,null,92,"bp",null,1,1252]
[145.157941546268,1657.52901611328,0,4657662.5,0,4586526,4282060.5,4947313,4574088,4961109,4876118.5,4338858,2682069,2569850,null,93,"bp",null,1,1253]
[146.16122282884,1655.95600585937,0,344590.78125,0,348503.5,337915.90625,374312.53125,361864.9375,372478.59375,396368.1875,350773.5625,209272.96875,188897.25,null,93,"bp|C13 isotope #1",null,null,1254]
[728.555218019859,345.017199707031,3396987.25,4708928.5,3764785.75,4220795,3921983,4281255.5,1865232,2056318.875,3248299.5,4053725.25,0,0,null,94,"bp",null,1,1255]
[537.512388660664,305.20100402832,1905968.625,3904469.25,2034875.5,2804206.75,1526327,3076813.25,1655227.125,4583630,1514949.25,2596023,0,0,null,95,"bp",null,1,1256]
[538.515744362437,305.771401977539,718596.375,1454705,807840.0625,1068939.25,626859.8125,1083440.25,659016.375,1816817.375,564975.5,934085,0,0,null,95,"bp|C13 isotope #1",null,null,1257]
[539.529569066943,305.201803588867,402697.53125,579195.1875,554485.3125,871932.9375,420563.28125,649880.1875,344931.375,657743.6875,250868.1875,315151.125,0,0,null,95,"double bond",null,null,1258]
[520.504967384066,305.201504516601,179986.96875,283784.5625,163046.453125,225432.25,181751.0625,285444.90625,145710.9375,351493.3125,129775.4375,245088.171875,0,0,null,95,"fragment?",null,null,1259]
[145.157916157031,1259.56799316406,0,2158586.5,0,1424282.875,3084358.75,3336079,4333151.5,3448520.25,2207292.25,2064808.875,4346997.5,4538986.5,null,96,"bp",null,1,1260]
[439.402555479603,523.704895019531,189228.1875,2114858.5,256018.09375,322151.71875,530180.5625,417670.4375,282172.1875,4440328.5,278630.15625,191905.109375,0,0,null,97,"bp",null,1,1261]
[440.405986615602,522.703660753038,0,639376.8125,56434.875,82752.2109375,139192.53125,126977.4921875,66215.6953125,1299763.375,86522.546875,71634.078125,0,0,null,97,"bp|C13 isotope #1",null,null,1262]
[152.941194514527,2284.23252360026,3933956.5,2380798,2613088.75,2249655.5,2406486.75,2281335.75,2109028,2150996.5,2374538,2223505.5,4160973.25,4437816,null,98,"bp",null,1,1263]
[92.4965605925179,2285.19085693359,1335710.375,649412.3125,737150.625,582307.5,755299.6875,671132.125,619624.4375,582243.625,651251.9375,643591.25,1037526,1666765.875,null,98,"fragment?",null,null,1264]
[151.943578923,2285.66914876302,848669.6875,523593.46875,573369.8125,474528.5,552100.5625,534353.4375,450148.25,467496.15625,565047.75,543693.3125,868212.625,993125.8125,null,98,"fragment?",null,null,1265]
[93.4949787559585,2285.07167561848,631612.25,374865.40625,441316.28125,336903.90625,402209.25,338081.625,385438,314028.59375,416789,400559.9375,639975.8125,868372.875,null,98,"fragment?",null,null,1266]
[190.975515800147,2284.11163330078,685014.8125,435318.625,460163.03125,362268.125,421303.71875,399210.3125,371515.625,398816.28125,429988.625,425149.46875,714758.125,728821.6875,null,98,"potential bp",null,null,1267]
[94.4943749128569,2285.78751627604,454751.40625,296660.21875,320795.65625,249611.40625,249749.9375,247810.0625,242777.703125,227256.234375,271107.9375,187934.625,434766.71875,520514.15625,null,98,"fragment?",null,null,1268]
[149.948914745039,2293.08414713541,325043.125,216545.890625,238344.453125,209648.71875,222868.015625,211775.265625,256722.21875,185706.859375,191608.34375,207863.0625,342719.25,351883.65625,null,98,"fragment?",null,null,1269]
[195.968335224827,2290.57084147135,134671.078125,102787.8671875,112787.4453125,94251.9921875,131857.484375,109669.40625,94390.703125,102107.4296875,105093.9453125,105192.7421875,164604.40625,197286.4375,null,98,"potential bp",null,null,1270]
[145.157912959172,1231.98901367187,0,1872497.5,0,1065814.625,3061376.75,3097547.75,3986193.75,2878093.25,1954755.125,1692870.625,4357483.5,3770865.25,null,99,"bp",null,1,1271]
[132.089881835021,1674.80249023437,613881.3125,597003,1453196.125,927348.4375,3216683,2880193.25,3429972.75,4220746.5,2813842,3093886.75,69002.4140625,31286.353515625,null,100,"bp",null,1,1272]
[114.079281789148,1675.51697998046,134613.453125,134558.625,313915.03125,202445.421875,626162.125,585286.3125,722735.3125,894282.3125,565781.0625,616339.875,0,0,"CONTAMINANTDB_0026",100,"minus h2o",null,null,1273]
[133.093230988907,1676.08900146484,54230.265625,43025.66796875,90847.171875,55135.37890625,194593.515625,172259.140625,186136.875,256321.4375,139947.9375,164860.34375,0,0,null,100,"bp|C13 isotope #1",null,null,1274]
[176.053819922519,1676.95568847656,0,0,36854.140625,0,99849.1015625,70362.78125,88101.515625,91370.1328125,62718.3046875,80897.4921875,0,0,null,100,"potential bp",null,null,1275]
[156.995594638348,2395.15415445963,3255944.75,2233627,3931744,2264060.25,3251681,1981375.75,2908295.75,1778358.75,2556903.5,1538798.875,1308640.625,1716004.25,null,101,"bp",null,1,1276]
[156.995595327658,2361.24249267578,3043679.25,2394292.5,3931744,2264060.25,3080578,1980515.75,2908295.75,1742930.25,2571652.5,1417017,1278211.75,1551480,null,102,"bp",null,1,1277]
[156.995591473546,2257.01332600911,3042575.5,2325049.5,3797513.5,2045190.75,3367269.75,1921244.25,2917124.5,1651307.625,2591543.5,1393257.375,1193526.5,1560938.375,null,103,"bp",null,1,1278]
[175.006180154276,2255.21496582031,463116.5,342735.75,566619.3125,322150.28125,552094.8125,299865.625,450455.125,249449.90625,427601.09375,196261.84375,170586.296875,217629.921875,null,103,"plus h2o",null,null,1279]
[206.978072298126,2255.33418782552,463576.59375,297784.75,534235.5,260920.765625,443225.21875,249105.984375,379666.59375,226901.8125,341154.5,230362.4375,256060.96875,248501.140625,null,103,"potential bp",null,null,1280]
[883.608697055047,431.80930480957,3588142.25,1253660.875,1039648.625,939293.9375,1105497,933042.0625,962601.625,996687.5625,1031056.75,1059055.625,0,0,null,104,"bp",null,1,1281]
[879.57764584206,431.523904418945,2752636.5,771677.875,1345260.125,1184042.375,1595077.75,1449938,726138.75,1050954.75,521999.375,713882.625,0,0,null,104,"877.56+H2",null,null,1282]
[885.623916843737,431.80930480957,2645321,1081656.375,485784.28125,496005.125,558462.4375,555751.75,681767.9375,619185.625,1044129.375,892632.75,0,0,null,104,"double bond",null,null,1283]
[882.596933269351,431.38130493164,2418705.5,701044.0625,831105.3125,571608.875,880809.375,737525.75,470986.84375,684351.5,552924.4375,703020.0625,0,0,null,104,"880.58+H2",null,null,1284]
[877.56219371339,431.523904418945,2023080.125,493910.875,1140953.5,942380.3125,1337549,1223267.125,460603.625,801904,317833.75,503187.75,0,0,null,104,"879.58-H2",null,null,1285]
[884.612374066262,431.52410583496,1965188.375,658197.125,626792.9375,499120.03125,581217.5625,494524.8125,514426.40625,562511.25,567921.75,623222.25,0,0,null,104,"886.63-H2",null,null,1286]
[886.627951253775,431.666104125976,1512787.5,540398,274169.375,275624.40625,256185.546875,299114,360747.96875,300886.40625,565253.1875,528457.5,0,0,null,104,"884.61+H2",null,null,1287]
[880.580900486766,431.38130493164,1412805.625,384929.3125,842046.9375,715071,900399.625,777245.0625,381358.75,625192.1875,262779.375,405238.1875,0,0,null,104,"878.57+H2",null,null,1288]
[878.565151133174,431.391781277126,1160726.5,307347.0625,724914.3125,555345.0625,726038.9375,643675.8125,289195.28125,489998.6875,0,254381.296875,0,0,null,104,"880.58-H2",null,null,1289]
[863.640153336854,433.944998168945,514268.9375,372329.78125,319004.8125,273582.3125,306967.625,221059.109375,329057,398408.65625,286399.25,393292.875,0,0,null,104,"fragment?",null,null,1290]
[477.285320253439,432.123006184895,412521.59375,210950.453125,0,0,168061.3125,0,174785.859375,176392.15625,153365.34375,0,0,0,null,104,"fragment?",null,null,1291]
[415.220669225057,583.402508544921,241787.921875,1773092.875,252434.1875,277223.71875,353175.34375,345196.5625,240217,3569246.75,298901.84375,221244.078125,0,0,null,105,"bp",null,1,1292]
[183.066083368337,1349.56099853515,1289826.625,1744927.625,3490193.25,2335860.75,2869246.25,2567968.25,2002197.875,3012045,1271252,2164349,0,0,null,106,"bp",null,1,1293]
[205.04809232223,1348.83798828125,226656.8125,370276.09375,696191.6875,509387.46875,602114.375,603833,435513.25,708476.3125,283694.625,489647.15625,0,0,null,106,"2M+Na",null,null,1294]
[184.06942423046,1348.98601074218,57781.84375,98774.890625,192253.703125,133378.234375,160712.921875,154572.9375,121215.53125,164594.78125,66747.6953125,124947.7890625,0,0,null,106,"bp|C13 isotope #1",null,null,1295]
[227.030050527661,1346.52600097656,28170.046875,52812.13671875,85828.7265625,73553.3984375,88653.7265625,81483.8125,65120.5390625,101570.4921875,47162.77734375,81485.875,0,0,null,106,"potential bp",null,null,1296]
[545.392821702764,301.84558614095,368344.25,2008537.75,341009.40625,338870.5625,325955.15625,332536.125,300217.25,3450606.5,337495.3125,261792.03125,176908.140625,200225.96875,null,107,"bp",null,1,1297]
[589.419204707907,305.777503967285,303353.3125,1736891.25,278141.6875,327382.59375,287240.03125,258351.84375,238876.6875,2918164,312292.21875,279123.5625,149544.59375,174255.453125,null,107,"potential bp",null,null,1298]
[402.168375311385,304.774663289388,96227.28125,956004.875,0,116195.359375,0,0,0,1691561,91969.609375,83079.875,0,0,null,107,"fragment?",null,null,1299]
[289.261790903958,548.120001898871,0,1729720,375006.96875,1819537,1264094.625,3406325.25,3397449.75,2540486,2488114.5,2706805.75,0,0,null,108,"bp",null,1,1300]
[333.288025561707,551.454447428385,0,492290.3125,108813.53125,635647.5,472184.4375,1167120.5,1312261.25,750800,736862,846626.1875,0,0,null,108,"potential bp",null,null,1301]
[290.265022668709,548.119445800781,0,287611.15625,98859.3359375,312023.75,219533.015625,628245.5625,597435.5,396818.9375,421662,469823.78125,0,0,null,108,"bp|C13 isotope #1",null,null,1302]
[334.291589325894,553.091369628906,0,81625.1796875,0,98141.421875,59943.9453125,233067.15625,230618.578125,126481.9375,147825.203125,160095.421875,0,0,null,108,"potential bp|C13 isotope #1",null,null,1303]
[219.110824339746,403.719998168945,1878402,1833909.625,2598669,2769938,2121426,1388922.75,3116726.5,2000529.75,3358906.25,1666380.5,0,0,null,109,"bp",null,1,1304]
[220.114112527667,408.448098754882,184263.203125,227272.015625,231743.546875,252203.484375,156340.40625,144941.203125,299134.40625,211072.25,311867.125,204042.53125,0,0,null,109,"bp|C13 isotope #1",null,null,1305]
[145.157912294143,2031.96453302556,137010.140625,3046653.75,0,3290607.5,2290721.25,3341155,2611112.5,3255116.75,2879854.75,3231874.25,3212253.25,2487957.75,null,110,"bp",null,1,1306]
[146.161261174017,2028.6330078125,0,250295.484375,0,260050.828125,178052.9375,260136.328125,215224.734375,268333.40625,231828.015625,239635.65625,241072.125,161504.3125,null,110,"bp|C13 isotope #1",null,null,1307]
[149.047690500169,841.41890258789,3270947,1622661.625,1246880.5,1695536.875,1346296,1508835.875,1282188.625,1392285.5,1336262.875,1261092.625,0,0,null,111,"bp",null,1,1308]
[71.0734992336592,839.142803955078,2847076,1157914.375,1973562,1279405,1821525.5,1284728.375,1229894.75,1295492.5,1159649.75,2807359.25,0,0,null,111,"fragment?",null,null,1309]
[168.061635523975,841.276507568359,693529.0625,387622.875,286015.40625,371479.375,316656.34375,324509.3125,263953,268528.6875,275797.875,290847.8125,0,0,null,111,"potential bp",null,null,1310]
[101.047638384246,937.828674316406,719075.875,573285.75,2477675.75,2692864,2536001.75,2565174.75,2627646,3032481.5,2512687.25,3200992,91499.5703125,62061.7109375,"CONTAMINANTDB_0020",112,"bp",null,1,1311]
[291.072032718435,943.584337022569,0,961589.25,548986.6875,1201410.75,789363.5,1371014.625,672532.25,1724139,738623.75,1178433.5,0,0,null,112,"potential bp",null,null,1312]
[205.040960950513,680.55791015625,2378494,2411802,2803855.5,1205233.75,1802577.25,1143326.875,2974601.75,2428242.75,3096312.25,2937710,0,0,null,113,"bp",null,1,1313]
[206.04426023006,680.272406005859,186798.46875,164281.96875,200864.171875,91964.0859375,146377.765625,103530.0625,218091.96875,171034,243147.234375,221387.921875,0,0,null,113,"bp|C13 isotope #1",null,null,1314]
[121.089137229336,683.557409667968,149671.734375,176663.515625,117260.578125,136672.375,77232.71875,112060.4140625,131557.265625,149855.125,127096.8359375,147916.453125,0,0,null,113,"fragment?",null,null,1315]
[207.036729693915,680.229300362723,101548.703125,66998.640625,94731,0,0,0,110058.6171875,133677.84375,131524.234375,131771.234375,0,0,null,113,"halogen (F) exchange (hydroxy)",null,null,1316]
[370.308514149751,2581.16752115885,2885831.25,2815173.5,2559688.75,2616886,2757438.75,3040625.75,2769441.75,2747536.75,2881026.75,2820553,2809002.75,2816482.25,"CONTAMINANTDB_0140,  CONTAMINANTDB_0141",114,"bp",null,1,1317]
[387.335066605628,2581.0483601888,825714.25,723885.5,665279.1875,740580.6875,727896.625,885447.3125,703974.75,695189.25,786438.3125,809743.0625,769402.0625,745895.25,null,114,"2M+NH3",null,null,1318]
[371.311766866845,2581.7641805013,756220.6875,667466.9375,651210.1875,623366.25,582529.5,672338.9375,704586.25,637985.6875,627164.0625,676636.9375,721541.0625,640626.25,null,114,"bp|C13 isotope #1",null,null,1319]
[314.245897799151,2579.85583496093,332865.125,296136.96875,329679.90625,345539.96875,328046.09375,323804.21875,314747.53125,329158.34375,324679.6875,385655.5625,426263.96875,444838.25,"CONTAMINANTDB_0114",114,"butylation",null,null,1320]
[457.340443326091,2583.07336425781,266172.375,293985.25,277681.5,254763.34375,271612.96875,284000.46875,295288.4375,287830.71875,262213.65625,268744.90625,263941.96875,292212.78125,null,114,"potential bp",null,null,1321]
[545.392777635786,2583.07334391276,283725.03125,278008.71875,233426.34375,263034.78125,232514.984375,279404.875,255977.78125,260217.6875,279369.1875,293255.5,223247.34375,228888.90625,null,114,"potential bp",null,null,1322]
[501.366671511877,2583.42999267578,263738.34375,280523.03125,261730.34375,246512.984375,286785.4375,254989.5625,293161.21875,263164.125,269113.09375,280269.40625,247301.4375,270392.59375,null,114,"potential bp",null,null,1323]
[523.353987388479,2582.71579996744,205810.0625,220658.28125,215822.359375,218159.015625,226440.359375,234502.296875,230005.65625,234302.8125,250491.765625,232222,259687.546875,291787.96875,null,114,"potential bp",null,null,1324]
[501.340981706173,2582.59584554036,193961.046875,206289.359375,186511.609375,242033.890625,179620.015625,215899.078125,211916.109375,195144.875,222821.390625,221711.28125,252633.546875,273535.6875,null,114,"potential bp",null,null,1325]
[589.419148182972,2582.95501708984,246395.96875,218697.5,221430.296875,273000.84375,206428.59375,214293.15625,245221.390625,205686.21875,213837.09375,226350.28125,220573.921875,214263.671875,null,114,"potential bp",null,null,1326]
[545.367246443461,2583.90665690104,266963.5625,227802.34375,191025.765625,224479.21875,203423.90625,237600.546875,223703.546875,247752.890625,268432.3125,261606.578125,241997.96875,226211.625,null,114,"potential bp",null,null,1327]
[413.314231403526,2583.19248453776,266276.03125,214920.109375,202849.59375,228623.625,226323.96875,196704.03125,226946.421875,241361.1875,196961.140625,219822.75,192975.78125,220119.59375,null,114,"CONH",null,null,1328]
[479.32761674612,2584.38500976562,236803.734375,180970.0625,188944.15625,250608.390625,188984.859375,228669.828125,205094.890625,232182.6875,193813.578125,200411.375,207759.078125,200556.125,null,114,"potential bp",null,null,1329]
[633.444992934124,2583.07246907552,191514.984375,191194.875,181770.125,196733.46875,204428.25,195485.515625,175333.515625,229846.046875,205075.90625,184842.375,186531.953125,235700.6875,null,114,"potential bp",null,null,1330]
[567.380136027909,2583.6675008138,179504.328125,182813.859375,156045.09375,177582.28125,191115,178546.1875,195439.65625,209676.6875,187258.78125,203576.234375,226419.59375,217994,null,114,"potential bp",null,null,1331]
[388.338473676566,2581.88165283203,207207.59375,182041.734375,202993.3125,165681.96875,174402.4375,199254.984375,202769.296875,154660.65625,200344.59375,165976.71875,200690.390625,188516.703125,null,114,"2M+NH3|C13 isotope #1",null,null,1332]
[677.471116689204,2582.47833251953,170211.421875,166040.453125,188368.796875,194735.875,182004.484375,200203.8125,167069.921875,162307.203125,199217.546875,169547.359375,162154.328125,165743.9375,null,114,"potential bp",null,null,1333]
[452.336284377975,2580.5708211263,141676.5,128415.5234375,131923.953125,131423.578125,116728.75,162137.78125,163095.765625,159650.578125,175293.484375,149728.5,162408.875,183298.875,"CONTAMINANTDB_0170",114,"potential bp",null,null,1334]
[589.39351150506,2582.35919189453,125233.28125,157751.859375,133179.484375,139209.75,159584.578125,176103.09375,126769.765625,161997.140625,165530.46875,181072.984375,168542.71875,181731.875,null,114,"potential bp",null,null,1335]
[721.497662478815,2582.83498128255,158929.78125,138608.515625,168966.78125,152151.765625,170558.203125,135926.078125,174405.453125,143938.46875,147829.421875,143449.734375,169662.28125,143411.1875,null,114,"potential bp",null,null,1336]
[404.25637744294,2583.54831949869,157639.8125,122387.3671875,147469.71875,132093.03125,132301.3125,142381.25,133019.859375,170614.671875,161477.90625,138313.328125,146070.125,122802.1484375,null,114,"potential bp",null,null,1337]
[809.550481351737,2582.35917154947,158179.546875,163229.171875,136454.46875,113175.140625,124890.15625,155175.75,119863.296875,137439.921875,149776.390625,153453,169384.359375,160290.65625,null,114,"potential bp",null,null,1338]
[765.523591766466,2582.95583089192,131963.5625,147867.828125,127922.75,146057.78125,139667.296875,151949.453125,163145.34375,120009.5234375,138178,140720.265625,166698.984375,118723.5078125,null,114,"potential bp",null,null,1339]
[501.84255191607,2584.26416015625,166252.546875,119885.359375,121378.40625,107859.65625,123424.7265625,128917.71875,131183.453125,136347.5,139599.765625,123598.1171875,145120.234375,151523.390625,null,114,"potential bp",null,null,1340]
[853.576884295124,2583.07417805989,151002.125,133356.671875,127042.9921875,129960.25,123349.53125,121524.6875,118091.4765625,127919.546875,141246.140625,164870.625,141967.125,150321.515625,null,114,"potential bp",null,null,1341]
[523.855450826315,2582.23919677734,112438.2265625,141001.078125,121239.578125,134890.59375,129699.4453125,163973.34375,93778.796875,132811,154451.96875,162907.5625,163741.96875,153692.828125,null,114,"potential bp",null,null,1342]
[545.868734884163,2582.9541829427,130081.7109375,128862.0546875,112726.28125,158289.8125,118969.515625,150986.984375,123029.8828125,131514.859375,118143.6328125,143307.78125,150182.09375,139898.28125,null,114,"potential bp",null,null,1343]
[369.288083862716,2583.54917399088,158107.375,118457.9375,99505.3203125,118472.6015625,116684.921875,136310.375,106574.1484375,128616.171875,136638.25,116092.09375,112302.25,102002.96875,null,114,"fragment?",null,null,1344]
[352.113693002632,2581.52502441406,104272.46875,106643.5859375,125177.125,152857.71875,117854.1484375,125950.5,99669.7109375,122254.578125,126735.234375,136759.125,131713.359375,118454.75,null,114,"fragment?",null,null,1345]
[567.88174832921,2582.47749837239,113360.6640625,103348.1796875,116386.3203125,146037.296875,115511.4609375,147537.890625,136409.953125,124397.828125,104742.171875,113532.1875,127864.3515625,113773.9921875,null,114,"potential bp",null,null,1346]
[401.314217945994,2582.47833251953,126189.6484375,123410.1171875,121719.96875,120058.3046875,122971.6953125,135888.546875,123805.2421875,146335.625,136128.34375,136350.78125,138146.390625,136391.96875,null,114,"potential bp",null,null,1347]
[421.283013346806,2582.35919189453,133220.34375,125081.3125,112688.0625,116170.984375,142401.109375,113812.9765625,119527.15625,116506.28125,136867.9375,114667.90625,142726.390625,116290.75,null,114,"potential bp",null,null,1348]
[479.829367499751,2582.11832682291,74792.9609375,93248.0859375,101758.546875,118443.7890625,100257.65625,95407.6796875,106431.859375,140089.765625,122531.9453125,107723.125,119974.6328125,119170.34375,null,114,"potential bp",null,null,1349]
[589.895233178288,2582.83414713541,93825.2421875,132388.640625,116247.6796875,108382.5234375,110314.515625,119052.4453125,128768.2734375,84100.0703125,85112.359375,119585.2265625,137322.8125,124775.0078125,null,114,"potential bp",null,null,1350]
[171.108193056811,2582.95249430338,63577.375,88775.8046875,86918.2109375,75008.0234375,91915.734375,122737.4921875,79949.2109375,104069.828125,107513.7421875,80822,92733.5546875,87588.28125,null,114,"fragment?",null,null,1351]
[441.139737239382,599.268109130859,3017559.75,3021730.25,2482068.5,2297234.75,2110217.75,2238502.75,2576438.75,2862477.25,2825889,2736450,0,0,null,115,"bp",null,1,1352]
[220.569980199816,601.124896240234,1361339.375,1309001.375,1029343.125,944758.625,920629,887239,1072436.75,1259122.125,1195183.25,1204855.625,0,0,null,115,"multi-charged (2)",null,null,1353]
[769.598795789343,607.126904296875,564104.5,1106201.625,932273.8125,909681.8125,996261.875,938743.4375,1170187.875,1174730.375,1342741.75,976375.625,0,0,null,115,"potential bp",null,null,1354]
[831.577759741344,607.555401611328,484549.09375,1087840.625,1302487,1234695.625,1177125.5,1169038,1142038.5,1146249.75,1027323,800890.75,0,0,null,115,"829.56+H2",null,null,1355]
[835.60900127083,606.698303222656,538802,1062965.75,1196328,1144929.875,1153256.75,1082218.625,1221846.75,1158714.625,1268183.375,907893.0625,0,0,null,115,"potential bp",null,null,1356]
[829.562342414193,606.83960571289,477781.6875,988565.1875,1216609.125,1149364,962442.75,1011703.4375,1090132.25,1091207.375,1026431.25,713263.75,0,0,null,115,"831.58-H2",null,null,1357]
[92.0473037230406,607.555200195312,984213.875,1129704.125,1082057.625,691504.375,978144.875,628811.375,1090982.625,1095286.75,1049227,969687.625,0,0,null,115,"fragment?",null,null,1358]
[702.56751043087,602.982904052734,666891,397900.4375,580916.75,391935.5,455812.40625,428303.40625,452965.875,538256.4375,375967.84375,487200.125,0,0,null,115,"potential bp",null,null,1359]
[442.143640012865,599.696813964843,616698,535895.3125,484808.53125,452281.34375,451321.03125,394856,498818.90625,535771.625,586563.1875,560043.625,0,0,null,115,"bp|C13 isotope #1",null,null,1360]
[294.086716016638,600.410815429687,487202.25,431059.40625,390851.4375,340036.375,338886.375,335535.84375,378266.09375,415878.8125,468084.03125,368237.28125,0,0,null,115,"fragment?",null,null,1361]
[129.042600792308,600.855005900065,417973.0625,405567.0625,345342.1875,282081.0625,298206.5,285315.5,366663.71875,382265.5,382187.46875,436901.53125,78025.921875,74947.3984375,null,115,"fragment?",null,null,1362]
[267.183588736128,595.69580078125,87815.875,226298.609375,192899.671875,181401.25,174298.59375,208099.90625,245110.96875,246119.921875,323756.53125,209205.453125,0,0,null,115,"fragment?",null,null,1363]
[221.071719352953,601.697204589843,270924.53125,239476.703125,198060.359375,217539.28125,172768.5625,171120.328125,220875.921875,240616.078125,215487.25,266100.3125,0,0,null,115,"multi-charged (2)|C13 isotope #1",null,null,1364]
[131.094623729291,883.43000793457,2478102,1934055.625,1986816.5,2149546.75,1603288.375,1474581,1252808.125,1046772.0625,3008193.75,2599881.75,192725.140625,139490.5625,null,116,"bp",null,1,1365]
[145.157923427379,1122.66201171875,0,444270.75,0,259031.546875,972401.3125,1062278.125,1590616.875,817316.125,340251.875,469878.59375,2996194.25,2511687.25,null,117,"bp",null,1,1366]
[855.577341589185,431.809405517578,1970348.75,917251.1875,2732769.75,2190711,2899987.75,2853944,1325130.25,1625081.875,499285.78125,1162752,0,0,null,118,"bp",null,1,1367]
[857.593106152764,431.952206420898,1899232.75,1040291.75,2464871,1966254,2531505.5,2321855.75,1325740,1594137.5,638952.875,1231975.5,0,0,null,118,"double bond",null,null,1368]
[858.59646629575,432.236505126953,1102113.25,556832.9375,1345197.625,1138888,1539079.125,1201546.25,623846.625,860919.625,325530.15625,629665.9375,0,0,null,118,"double bond|C13 isotope #1",null,null,1369]
[854.564662355944,431.708780924479,930114.5,380061.125,1164575.875,1035079.875,1217353.75,1169795,402529.8125,726996.3125,0,422630.40625,0,0,null,118,"fragment?",null,null,1370]
[797.597436594789,434.910993303571,0,0,501842.21875,416900.65625,443616.40625,528200.125,410725.34375,392942.59375,0,354116.59375,0,0,null,118,"fragment?",null,null,1371]
[219.110827332681,366.567303466796,2211225.25,1812946.625,1694100.875,2211549,912820.6875,1354190.5,1899292.625,1352298.375,1621620,2800953.25,0,0,null,119,"bp",null,1,1372]
[220.11412850985,363.856396484375,191773.4375,188510.4375,169319.75,192098.734375,58119.97265625,114175.828125,110839.8984375,140113.984375,141772.875,273399.8125,0,0,null,119,"bp|C13 isotope #1",null,null,1373]
[87.0659637223046,358.602447509765,225244.78125,192974.09375,132932.875,145857.796875,140638.390625,0,146331.671875,107556.2734375,199938.375,191170.015625,0,0,null,119,"fragment?",null,null,1374]
[104.083703576552,312.9041015625,193556.125,1543934.625,157124.609375,163255.984375,136525.5625,178088.953125,167243.78125,2727567,145769.34375,55241.49609375,0,0,null,120,"bp",null,1,1375]
[150.942423590506,2405.10748291015,2412841.25,2351689.5,2230846,2257844,2481564.25,2298897,2707014.5,2295903.25,2292636.25,2240837.75,2642248.25,2571171.25,null,121,"bp",null,1,1376]
[193.967810279371,2403.66670735677,1982566.75,1879717.125,1798435.5,1874666.75,2269771.5,1847023.125,1788601.75,1884879.5,2408582.25,1842251.375,2100403.75,2138930.25,null,121,"potential bp",null,null,1377]
[302.87016225948,2410.36417643229,453972.875,379982.5625,411072.15625,398831.65625,395364.0625,439153.40625,361531.78125,394041.3125,411950.8125,403788.65625,708741.4375,442158.09375,null,121,"potential bp",null,null,1378]
[150.027981817054,2401.02001953125,251691.734375,291836.75,268411.9375,280782.59375,272500.96875,278257.375,230703.09375,261857.15625,243465.4375,249756.40625,262878,285245,null,121,"fragment?",null,null,1379]
[94.4943800911214,2396.46496582031,138862.671875,144324.421875,168081.90625,224535.578125,119408.2734375,134347.125,130799.6796875,109701.9765625,131920.890625,96202.4609375,120505.3828125,156824.640625,null,121,"fragment?",null,null,1380]
[145.157913088804,1792.85200195312,0,2207621.25,0,2496382,1972240.375,2692153.5,2064628.625,2153975,1947223.5,2182508.25,2050452.25,1890351.25,null,122,"bp",null,1,1381]
[140.106198814032,960.079335530599,1765338.625,2160273.75,1891412,1905048.25,1924819.125,1868927.375,1952755,1865525.375,2090866.5,2388589.75,386548.5625,366461.125,null,123,"bp",null,1,1382]
[105.07892862175,960.150811767578,428187.8125,518290.90625,616023.125,667392.4375,563453.4375,601184.4375,879385.6875,580107.4375,815296.1875,493849.75,0,0,null,123,"fragment?",null,null,1383]
[132.089892886758,959.866009521484,171928.953125,273287.625,184384.1875,190828.90625,199361.265625,202975.953125,235671.546875,219720.28125,276798.3125,333526.53125,0,0,null,123,"fragment?",null,null,1384]
[174.067261063965,957.673231336805,0,314000.09375,179773.109375,177054.859375,163813.921875,203191.84375,246695.5625,205257.765625,267986.8125,222606.3125,0,0,null,123,"halogen (Cl) exchange (hydrogen)",null,null,1385]
[530.383032291004,956.088222927517,0,122003.7265625,127236.21875,104242.71875,111424.3984375,106345.3359375,124349.6171875,106869.6171875,151941.625,171625.046875,0,0,null,123,"potential bp",null,null,1386]
[141.10956184606,958.870910644531,119506.8515625,127830.7421875,118479.765625,121278.796875,144159.5,132261.484375,105968.8359375,112614.21875,126327.1796875,143662.359375,0,0,null,123,"bp|C13 isotope #1",null,null,1387]
[337.3347066559,303.775802612304,214601.359375,2386997.5,354332.40625,1081139.25,397009.5,289789.5625,433609.5625,1376105,1386066.375,2274988.75,0,0,"CONTAMINANTDB_0125",124,"bp",null,1,1388]
[145.157910709036,1749.32502441406,0,1734950.375,0,2216485.5,1835187,2377798.5,2122913.75,1911619.125,1529666.875,2022729,2069609.875,1936435.75,null,125,"bp",null,1,1389]
[438.322507928803,863.434549967447,153731.4375,315845.90625,925664.5,348736,2329310.5,1245589.625,783154.625,1127826.75,834823.1875,0,0,0,null,126,"bp",null,1,1390]
[440.319708704449,864.683166503906,0,0,301099.84375,0,739316.5,400633.6875,226744.265625,311082.625,311770.15625,0,0,0,null,126,"halogen (F) exchange (hydroxy)",null,null,1391]
[273.866222938707,1114.82700195312,1811389.5,1633128.75,2273775.5,1573315.25,1531800.375,1352078.5,1880110.625,1924232.125,1404130.625,1409923.625,0,0,null,127,"bp",null,1,1392]
[477.828329947204,1115.25600585937,1538503.375,1412927.75,1668060.5,1356118.625,1362572.875,1273327.125,1529958,1537302.875,1320039.375,1269172.875,0,0,null,127,"potential bp",null,null,1393]
[409.841019418879,1114.97000732421,1254847,1199066.25,1479437.75,1151806,1151754.5,1072187.25,1341108.25,1367303.25,1049055.5,1159003.375,0,0,null,127,"potential bp",null,null,1394]
[545.815862514066,1115.40300292968,1332542.375,1283281.375,1430800.875,1245363.875,1124402.5,1141397.375,1363554.625,1274381.5,1035198.9375,1089525.875,0,0,null,127,"potential bp",null,null,1395]
[123.915341433337,1114.97000732421,1008813.6875,921910.9375,1188846,937222.875,925117.9375,807968.25,1018164.3125,1012580.8125,749270.8125,799374.5625,0,0,null,127,"fragment?",null,null,1396]
[341.853636556086,1114.96999511718,915021.8125,814767.125,1105317.125,822710.8125,742279.0625,686421.5,929100.9375,892623.3125,613663.8125,747525.75,0,0,null,127,"sodium-formate",null,null,1397]
[493.802326352575,1114.97000732421,549994.375,552117.25,853310.25,503018.15625,513328.78125,422411.71875,623760.6875,651981.5,402378.9375,502071.40625,0,0,null,127,"potential bp",null,null,1398]
[205.87869909554,1114.82700195312,561498.4375,487334.4375,842123.1875,482214.59375,460949.90625,379908.03125,564920.5625,615464.8125,357132,382782.25,0,0,null,127,"sodium-formate",null,null,1399]
[561.789715753047,1114.68399658203,656485.875,565204.8125,781487.9375,471070.875,534046.125,445918.65625,600057.5625,614745.8125,459143,495231.3125,0,0,null,127,"potential bp",null,null,1400]
[629.777195517291,1114.97000732421,615661.375,577342.1875,761056.5625,616355.375,630132.75,493320.25,668015.0625,681030.3125,513138.53125,501817.09375,0,0,null,127,"potential bp",null,null,1401]
[697.764591174199,1115.11301269531,603043.9375,606733.5,712071.8125,574752.6875,559952.9375,494391,719963.0625,639879.25,462977.34375,482536.9375,0,0,null,127,"potential bp",null,null,1402]
[765.752098607955,1115.25600585937,642610.5625,553596.8125,666638.625,553980.625,543062.5625,561306.9375,590431.1875,597697.25,448450.8125,537804.125,0,0,null,127,"potential bp",null,null,1403]
[833.73941893832,1115.11301269531,587742.625,544504.9375,632559.1875,603461.75,487639.875,525310.8125,641325.625,553626.4375,477494.0625,499315,0,0,null,127,"potential bp",null,null,1404]
[901.726826278521,1115.54899902343,541933.9375,506981.96875,504552.375,552299.6875,482273.21875,517632.375,551631.375,524935.9375,444080.03125,487412.46875,0,0,null,127,"potential bp",null,null,1405]
[275.864347917904,1114.82700195312,410240.9375,310612.75,531023.375,332608.375,316820.1875,277970.375,443813,397729.4375,320026.15625,299589.125,0,0,null,127,"potential bp",null,null,1406]
[917.700965987813,1114.12666829427,0,328415.96875,462296.3125,303343,343556.1875,259827.171875,373390.1875,370537.1875,250532.59375,283300.625,0,0,null,127,"potential bp",null,null,1407]
[713.738643224189,1113.96667480468,0,270934.125,445416.875,197147.5625,216019.4375,215172.609375,288724.84375,357451.1875,204473.015625,253458.828125,0,0,null,127,"potential bp",null,null,1408]
[849.713724518628,1114.72332085503,299161.53125,297404.625,443425.15625,301485.5,280737.40625,0,317998.125,251526.234375,242749.296875,253250.171875,0,0,null,127,"potential bp",null,null,1409]
[425.814865989675,1114.25,381894.625,295711.09375,407172.4375,264564.40625,340310,273252.59375,338502.125,429348,239303.734375,351229.34375,0,0,null,127,"potential bp",null,null,1410]
[289.840089934961,1114.58555772569,207106.859375,183979.90625,372859.71875,0,148467.71875,103171.5390625,192814.46875,229619.5625,122616.4453125,132141.9375,0,0,null,127,"salt (Na<>K)",null,null,1411]
[615.801149666326,1115.41101074218,286809.34375,225705.90625,340473.625,212919.796875,186894.515625,191302.125,270857.8125,194700.21875,198204.75,222930.203125,0,0,null,127,"potential bp",null,null,1412]
[411.838814250052,1114.97000732421,251006.078125,266619.5,321749.96875,235598.734375,242224.984375,234992.609375,279983.9375,266216.625,192094.90625,230813.765625,0,0,null,127,"potential bp|S34 isotope #1",null,null,1413]
[479.826127924224,1115.11301269531,283002.0625,279367.5625,315555.28125,297297.125,273821.8125,256923.859375,305548.625,282401.34375,246662.859375,220453.921875,0,0,null,127,"potential bp|S34 isotope #1",null,null,1414]
[547.813479529581,1115.25999755859,250954.59375,237630.453125,270771.25,282662.6875,231765.328125,208416.109375,251236.140625,238414.28125,188430.3125,199374.90625,0,0,null,127,"potential bp|S34 isotope #1",null,null,1415]
[343.851675309954,1115.25900878906,212182.875,167264.40625,251303.203125,155642.65625,188985.71875,122906.171875,151689.3125,175216.953125,154561.203125,167207.078125,0,0,null,127,"potential bp",null,null,1416]
[699.762753696711,1114.82700195312,177823.15625,156111.53125,202332.34375,152026.125,137204.34375,145627,171988.625,196314.96875,128511.234375,144407.828125,0,0,null,127,"potential bp|S34 isotope #1",null,null,1417]
[230.092183681015,1111.7825012207,76740.5546875,53106.7265625,60308.12890625,59516.80078125,64291.7109375,49916.796875,53090.73046875,53892.6953125,44986.0234375,59997.6953125,17675.466796875,22817.08984375,null,127,"fragment?",null,null,1418]
[343.23605447138,562.85521782769,77156.5078125,1194880.125,107174.71875,116749.8359375,106575.46875,96558.1328125,103924.3359375,2199811.75,83871.4609375,0,0,0,null,128,"bp",null,1,1419]
[145.15791257086,1977.61300048828,0,1985717,0,2039012.25,1395306.25,2141007,1759144.875,1845223.125,1869269.125,1879981.875,2137958.25,1950670.375,null,129,"bp",null,1,1420]
[732.614515589602,476.632778591579,0,540658.9375,2116717.75,1479371.125,1785448.5,1292465.375,800213.875,746851.375,482853.84375,471137.46875,0,0,null,130,"bp",null,1,1421]
[733.618402798237,476.792338053385,0,258027.90625,1000289.0625,734178.5625,825253.75,649193.6875,343654.5625,343113.625,264204.9375,247556.484375,0,0,null,130,"bp|C13 isotope #1",null,null,1422]
[720.605113360582,480.28822157118,0,200683.34375,558486.125,453155.15625,425960.4375,416125.3125,306904.59375,282165.0625,196682.796875,223986.3125,0,0,null,130,"fragment?",null,null,1423]
[786.661237142473,473.771779378255,0,242285.515625,449610.75,399726.34375,486218.34375,424736.3125,290062.03125,296774.6875,166782.0625,284650.75,0,0,null,130,"784.65+H2",null,null,1424]
[784.645048322007,473.135887993706,0,159543.515625,298508.75,295751.8125,294226.90625,327523.46875,186669.46875,208154.859375,104557.203125,166814.734375,0,0,null,130,"786.66-H2",null,null,1425]
[734.621034653731,477.586218939887,0,52274.72265625,263039.25,186129.9375,180927.28125,125266.9296875,89513.0234375,94911.171875,72948.71875,76782.3515625,0,0,null,130,"bp|C13 isotope #2",null,null,1426]
[787.664557696609,472.657667371961,0,132574.296875,227574.296875,211109.625,245373.125,209278.15625,130390.7890625,160462.453125,80136.390625,119898.8515625,0,0,null,130,"784.65+H2|C13 isotope #1",null,null,1427]
[746.630143839943,474.303497314453,0,0,215926.84375,188497.09375,198068.9375,154779.65625,104374.4375,115742.1875,0,0,0,0,null,130,"methylation (-H2O)",null,null,1428]
[759.632676448713,477.52414376395,0,71563.0546875,109423.640625,94440.71875,109371.5390625,83437.2734375,65839.5390625,65945.3046875,0,0,0,0,null,130,"potential bp",null,null,1429]
[633.445244269814,306.722165425618,236740.3125,1079392,227950.609375,249011.203125,260155.46875,272034.3125,182363.0625,2072601.625,242956.734375,195555.9375,153571.828125,115587.84375,null,131,"bp",null,1,1430]
[677.471535773764,310.530667622884,199825.171875,888456.8125,181608,191092.078125,211879.21875,171300.53125,163037.453125,1522373.125,179920.28125,183636.96875,115888.78125,102477.8828125,null,131,"potential bp",null,null,1431]
[467.433952891244,517.124798583984,270801.75,1082821.375,280910,197725.828125,533054,303954.59375,210748.734375,2069670,228970.171875,235079.828125,0,0,null,132,"bp",null,1,1432]
[468.437318824471,517.554992675781,76970.109375,325319.9375,84552.234375,56781.32421875,141701.96875,100211.8359375,75213.7890625,655066.4375,96551.0703125,94851.7265625,0,0,null,132,"bp|C13 isotope #1",null,null,1433]
[227.225090305827,296.079104614257,2051377.625,1116047.625,1063911.375,1340588,1328079.75,982966.8125,1564878.75,1257326.375,1510979.25,1102446.625,0,0,null,133,"bp",null,1,1434]
[277.240864960832,295.510403442382,684948.3125,348076.28125,344170.09375,485716.28125,389513.0625,332260,498259.375,339689.625,466337.5,236909.1875,0,0,null,133,"potential bp",null,null,1435]
[241.240757815754,295.224801635742,602387.5625,353829.90625,373926.6875,443481.0625,451259.15625,388307.15625,579226.3125,459228.9375,514343.75,321940.78125,0,0,null,133,"methylation (-H2O)",null,null,1436]
[647.455111177299,298.213803100585,447930.1875,339155.78125,357535,290548.125,326648.9375,207659.515625,354679.65625,322597.375,297138.90625,471615.59375,0,0,null,133,"potential bp",null,null,1437]
[295.251372823286,297.415113661024,247888.265625,214402.703125,141562.71875,209242.140625,141872.890625,169658.25,268485.40625,0,241516.859375,130986.3515625,0,0,null,133,"potential bp",null,null,1438]
[228.228323740273,296.506204223632,244060.625,146236.03125,187112.125,184105.90625,202838.484375,121932.3828125,233176.515625,219576.0625,203051.0625,141830.546875,0,0,null,133,"bp|C13 isotope #1",null,null,1439]
[145.15790792415,1824.60401611328,0,1973129,0,1984481.25,1249263.5,1589925.75,1619001.125,1774306.75,1896839.5,1558837,1893623.75,2016698.75,null,134,"bp",null,1,1440]
[785.593681695027,515.69448852539,1980514.5,906179,1222222.625,1182081.875,1134170.375,1204946.5,1018283.375,976369.625,933937.75,825669.4375,0,0,null,135,"bp",null,1,1441]
[142.074231038266,874.918505859375,1973315.875,1604192,1511735.375,1110413.125,827542.8125,801472.125,1034471.5,1147617.625,1051542.25,1429433.25,0,0,null,136,"bp",null,1,1442]
[246.050623510512,872.92359008789,517391.03125,580298.375,662958.25,396556.40625,522072.34375,356918.46875,557701.8125,636000.75,647775.875,406047.71875,0,0,null,136,"potential bp",null,null,1443]
[145.110286347257,872.995992024739,112065.5,129875.671875,143757.65625,87771.953125,0,81269.8515625,147353.125,118226.2109375,122896.2421875,179080.25,0,0,null,136,"potential bp",null,null,1444]
[161.051078022542,613.841693115234,1615371,858957.5,1969140.875,1064459,1773260.75,1225808,1789522.625,1120061.125,1548098.375,712565.375,0,0,null,137,"bp",null,1,1445]
[401.205026966726,616.986499023437,190088.484375,178202.875,444754.0625,145779.984375,559053.6875,371061.40625,288779.09375,277876.9375,411382.09375,171056.34375,0,0,null,137,"potential bp",null,null,1446]
[269.105404050885,614.986193847656,484124.125,442582.40625,465053.09375,285489.5,375347.09375,298126.84375,531592.375,488190.34375,546119.6875,472323.625,0,0,null,137,"potential bp",null,null,1447]
[193.110348798764,618.272089177911,120174.4921875,132097.78125,156576.953125,149749.46875,203121.4375,183509.03125,180128.34375,158096.53125,142676.28125,152067.3125,42551.125,0,null,137,"potential bp",null,null,1448]
[278.163206705807,613.7001953125,72735.203125,98117.796875,136237.109375,101891.8984375,142692.390625,114658.46875,89067.234375,108211.359375,79571.578125,84602.09375,0,0,null,137,"potential bp",null,null,1449]
[287.115928638215,610.413995361328,126359.2734375,107396.4140625,108096.1796875,86688.9609375,98755.765625,47300.6640625,86595.1015625,70509.2265625,82218.390625,77849.1640625,0,0,null,137,"potential bp",null,null,1450]
[189.136543065034,803.477209472656,608153.9375,1727092,1120207,1915680.75,988002.75,1708865.875,1246651.5,1898108.25,1849663.625,1671118.75,0,0,null,138,"bp",null,1,1451]
[171.125952007018,803.76240234375,345724.78125,921882.3125,651928.625,1028447.6875,502749.90625,988675.0625,738058.875,1098769.125,1066039.75,959356.125,0,0,null,138,"minus h2o",null,null,1452]
[271.07094621444,802.955885145399,0,378387.625,133580.796875,315256.0625,198913,286012.25,219371.21875,353854.3125,310441.71875,276660.4375,0,0,null,138,"potential bp",null,null,1453]
[190.139887196187,804.332000732421,66866.6953125,141392.109375,113191.0390625,180647.890625,104796.6015625,162958.34375,157728.984375,211377.328125,195602.890625,177854.78125,0,0,null,138,"bp|C13 isotope #1",null,null,1454]
[172.129360872182,803.916122436523,0,84988.96875,53257.51953125,103461.453125,0,96965.578125,78314.1171875,118934.8203125,110369.2734375,97201.0859375,0,0,null,138,"minus h2o|C13 isotope #1",null,null,1455]
[185.068774352489,806.416122436523,0,71255.75,82858.484375,75313.6875,0,76552.140625,82053.0390625,91466.9140625,89342.8828125,96138.5703125,0,0,null,138,"fragment?",null,null,1456]
[168.051109478624,1001.24520263671,1901892.75,122407.1328125,125634.359375,91984.8828125,96933.515625,95087.53125,106230.65625,105194.5390625,89727.6953125,106970.0703125,0,0,null,139,"bp",null,1,1457]
[166.005558556875,2506.01580810546,1892612.25,1709787.75,1613851.5,1768624.5,1542186.5,1707744,1660983.5,1681499.25,1660104,1698955.125,1806268.5,1862468.5,null,140,"bp",null,1,1458]
[124.978951512676,2499.8999633789,941199.4375,834805.875,800485,830191.75,790951.25,816374.1875,814713.1875,856901.75,807989.5,871500.3125,971337,941352.3125,null,140,"2M+ACN+H",null,null,1459]
[170.984478872801,2497.85831705729,186766.75,205457.640625,201226.328125,214192.375,191112.828125,201234.125,193763.640625,201591.578125,206488.359375,214091.84375,208932.6875,215873.84375,null,140,"potential bp",null,null,1460]
[360.644529593368,1790.31201171875,1321347.875,1363949.875,1888585,1568296.5,1524078.875,1581077.875,1523207,1808622.375,1115863.375,1523281,0,0,null,141,"bp",null,2,1461]
[361.146227960871,1791.17199707031,396385.28125,425204.4375,626489,523303.34375,489774.4375,491856.09375,431229.34375,554144.1875,364994.6875,457247.46875,0,0,null,141,"bp|C13 isotope #1",null,null,1462]
[721.288743666512,1793.32698974609,347893.3125,381856.4375,531528.6875,440348.09375,390774.3125,444136.34375,427563.03125,475014.96875,313911.375,407582.15625,0,0,null,141,"2-mer",null,null,1463]
[240.429686469429,1790.59899902343,246232.109375,326707.46875,366071.125,308754.375,306725.4375,350536.125,289539.28125,370675,258752.140625,279549.875,0,0,null,141,"fragment?",null,null,1464]
[722.292017919666,1792.75200195312,101313.546875,124791.7734375,161529.265625,165257.0625,144153.21875,152597.296875,133032.734375,158905.6875,130883.203125,117888.9609375,0,0,null,141,"2-mer|C13 isotope #1",null,null,1465]
[240.764282199045,1792.03098144531,79398.3125,93646.9140625,126844.5625,116981.140625,105307.375,102966.8828125,104630.15625,143628.796875,70003.984375,73907.40625,0,0,null,141,"fragment?",null,null,1466]
[833.593474307671,607.412103271484,809485.375,1760806.625,1774168.625,1834071.25,1712026.75,1601985.375,1826008.875,1782354.25,1853677.25,1385440.875,0,0,null,142,"bp",null,1,1467]
[785.593740195305,607.412298583984,618083.375,1255844.875,1608845.625,1525312.125,1543571.75,1494784.375,1402120.25,1422539.875,1196355.625,1029089.75,0,0,null,142,"787.61-H2",null,null,1468]
[781.562160398508,606.411401367187,543010.9375,1066303.125,893476.0625,1045076.625,836219,938438.5625,1124654.25,997114,1119914,864371.3125,0,0,null,142,"783.58-H2",null,null,1469]
[771.614506012987,606.697900390625,479596.53125,867501.875,906077,869875.375,934972.5,817051.5,932520.1875,885902,1061240.25,712006,0,0,null,142,"fragment?",null,null,1470]
[783.578076133114,608.27080078125,431652.125,833934.5,813418.9375,879837.625,821164.4375,918952.5,1016811,848170.8125,1023712,627055.625,0,0,null,142,"781.56+H2",null,null,1471]
[805.562174190866,606.269702148437,306016.09375,578045.375,953552.1875,931051.9375,916100.5625,1016944.1875,817049.6875,834974.875,637142.6875,528591.0625,0,0,null,142,"natural alkane chains",null,null,1472]
[834.596860486295,607.412603759765,474494.25,890862.25,941495.375,912508.25,837964.3125,859100.125,973281,976124.4375,932871,721376.375,0,0,null,142,"bp|C13 isotope #1",null,null,1473]
[786.596920422623,606.983703613281,306222.65625,576482.875,795930.4375,802201.3125,764100.375,739994.75,705331.5625,742537.875,634608.375,527403.75,0,0,null,142,"787.61-H2|C13 isotope #1",null,null,1474]
[757.562239300061,607.126306152343,262299.6875,610758.8125,561892.375,668370.875,605100.3125,705545.8125,707458.75,594350.625,547984.6875,484742.34375,0,0,null,142,"fragment?",null,null,1475]
[280.14248837224,611.698602294921,60732.3671875,353383.03125,217199.203125,404167.8125,200126.109375,368157.21875,370629.6875,395031.8125,424056.0625,212108.84375,0,0,null,142,"fragment?",null,null,1476]
[122.047989925872,607.269500732421,257819.09375,299196.78125,251567.28125,289338.25,233922.09375,229557.359375,328548.5625,251868.625,333993.15625,316149.53125,0,0,null,142,"fragment?",null,null,1477]
[811.608445001358,610.70230102539,96615.859375,234642.34375,256641.5,245491.90625,308911.4375,281355.71875,232197.390625,251853.375,217087.9375,142031.15625,0,0,null,142,"2M+Na",null,null,1478]
[787.605557310835,607.270703125,119855.9140625,183594.078125,248361.65625,228603.703125,246688.875,240465.03125,236838.703125,217844.890625,237232.5625,167819.015625,0,0,null,142,"785.59+H2",null,null,1479]
[730.572785792793,608.269592285156,165802.890625,134797.015625,176974.15625,161007.015625,169911.5625,158590.171875,177486.046875,144357.40625,217946.0625,129322.640625,0,0,null,142,"fragment?",null,null,1480]
[74.0367880940577,606.412200927734,57507.9140625,108607.90625,82498.265625,55118.609375,74981.21875,38627.53125,76416.8359375,71972.96875,92755.71875,66735.765625,0,0,null,142,"fragment?",null,null,1481]
[130.11061093033,2235.5669921875,1169696.125,1320568.375,1370482.375,1134922.375,1333061.375,1401358.125,1533014.5,1833294.25,1578829.875,1355781,0,0,null,143,"bp",null,1,1482]
[131.113961631388,2235.13103027343,74133.4453125,88549.6953125,91933.875,76059.71875,70623.5859375,95729.2109375,95304.296875,117444.0078125,101779.2109375,90152.7265625,0,0,null,143,"bp|C13 isotope #1",null,null,1483]
[387.18934822088,342.459109836154,539400.1875,521264.6875,1692332.5,825077.9375,1171855,908262.125,1825207.75,0,956223.5,466441.40625,0,0,null,144,"bp",null,1,1484]
[123.032018587911,456.779000854492,287530.4375,771002.5625,1812729.75,851134.1875,1567062.625,995213.5625,724406.0625,1359985.125,551825.4375,740446.9375,0,0,null,145,"bp",null,1,1485]
[853.805095144341,1120.71900634765,1589032,1647969.125,1689378,1767477.75,1671316.75,1719597.25,1579898.625,1754259.5,1668588.25,1558715.125,0,0,null,146,"bp",null,1,1486]
[921.792596159962,1120.72399902343,1362656.875,1353495.375,1421502,1480877,1479486.75,1511664.125,1378680.25,1375399,1627262.25,1531387.125,0,0,null,146,"sodium-formate",null,null,1487]
[989.779742250366,1121.40700683593,1202711.125,1278910.625,1350715.375,1288010,1348069.125,1180622.25,1346235.75,1294086.5,1251987.375,1343065,0,0,null,146,"potential bp",null,null,1488]
[1057.76779853711,1121.57401123046,1145429.25,1124716,1098552.75,1182386.875,1173362.75,1165994.375,1098172.875,1131964.25,1132957.375,1139444.5,0,0,null,146,"potential bp",null,null,1489]
[1125.75487445526,1121.4060180664,886577.0625,930008.9375,1010696.5,1016337.3125,965798.625,975282.5,929116.5625,1038500.5,1060343.5,997654.8125,0,0,null,146,"potential bp",null,null,1490]
[1193.7422776179,1121.23499755859,694333.875,660327.25,823570.875,748455.9375,790589,751280.75,674472.4375,690093.9375,801441.125,739633.6875,0,0,null,146,"potential bp",null,null,1491]
[887.798617519409,1121.57700195312,398293.4375,363152.625,501588.8125,429136.5625,366368.625,438520.59375,390849.65625,447628.40625,458322.5,346438.28125,0,0,null,146,"potential bp",null,null,1492]
[1023.77350590534,1122.10200195312,352952.90625,495645.90625,384409.34375,308016.375,476181.53125,362258.90625,403105.5625,372581.1875,419576.71875,423517.9375,0,0,null,146,"potential bp",null,null,1493]
[955.785710542349,1121.06501464843,446926.15625,361049.21875,356847.125,450482.4375,384067.9375,407999.65625,439463.34375,408779.75,398239.75,352125.9375,0,0,null,146,"potential bp",null,null,1494]
[819.81126516669,1121.23399658203,308923.625,316856.40625,412734.40625,372125.78125,430316.84375,411579.15625,410485.75,429744.96875,338912,330388.03125,0,0,null,146,"fragment?",null,null,1495]
[963.773256261948,1120.39000108506,272543.96875,256475.09375,337029.5,262489,274308.65625,405670.6875,0,296245.65625,242815.578125,242112.15625,0,0,null,146,"potential bp",null,null,1496]
[751.823740706022,1120.88999023437,368137.125,312222.8125,336586.375,375643,326405.5625,373510.25,272922.96875,270730.375,385743.125,238228.03125,0,0,null,146,"fragment?",null,null,1497]
[854.807722066201,1120.37498779296,237679.78125,299394.5625,250062.234375,242622.46875,272450.03125,315592.5,266875.375,221840.328125,270376.03125,293878.65625,0,0,null,146,"bp|C13 isotope #1",null,null,1498]
[922.794525056924,1120.54399414062,230925.1875,250909.8125,284273.375,247511.375,254297.25,297695.5625,247988.5,248217.59375,232488.609375,244584.765625,0,0,null,146,"sodium-formate|C13 isotope #1",null,null,1499]
[990.782581250457,1121.06900634765,219236.1875,260038.203125,258961.609375,190035.96875,265770.5625,246950.078125,242398.921875,266805.25,267598.71875,294995.21875,0,0,null,146,"potential bp|C13 isotope #1",null,null,1500]
[1050.28216250541,1124.86899414062,247786.046875,201158.78125,198580.515625,216380.640625,207796.015625,220180.265625,242255.15625,222535.84375,282012.125,196948.234375,0,0,null,146,"potential bp",null,null,1501]
[1058.77011698327,1120.92111545138,0,222922.4375,240663.015625,280382.03125,226382.3125,238198.921875,275876.1875,210643.53125,205007.65625,252361.6875,0,0,null,146,"potential bp|C13 isotope #1",null,null,1502]
[641.855575538212,1123.31101074218,214432.828125,187337.09375,217703.03125,180143.703125,244136.609375,188667.0625,211033.84375,260813.34375,205303.15625,184546.328125,0,0,null,146,"fragment?",null,null,1503]
[308.196468956808,1127.28834025065,149725.8125,177106.328125,155291.53125,138981.921875,138674.59375,157922.28125,163872.984375,150612.453125,135795.90625,188078.34375,24466.318359375,30710.87109375,null,146,"fragment?",null,null,1504]
[583.8540027204,1118.24000379774,0,157321.09375,156253.5,132850.078125,181944.875,163430.0625,91050.203125,116989.1171875,161983.703125,134551.359375,0,0,null,146,"fragment?",null,null,1505]
[137.084037101837,676.700903320312,87968.75,766106.8125,137710.59375,151801.828125,128397.1875,170545.28125,145717.96875,1726975.25,172702.59375,100425.8671875,0,0,null,147,"bp",null,1,1506]
[1093.67799439368,295.166999816894,543311.75,0,704072.5625,279135.125,1678634.875,493394.09375,303905.5,0,509824,423964.96875,0,0,null,148,"bp",null,1,1507]
[1094.68126857905,295.701995849609,454291.625,0,590389.5625,208239.96875,1235449.5,369853.21875,292804.84375,0,401863.25,366053.90625,0,0,null,148,"hydrogen",null,null,1508]
[168.089903210935,1705.2509765625,1643251.75,1217277.875,1651972.625,1077873.75,1039530.6875,977632.6875,1153434.375,1449504.5,1155457.875,916678.625,0,0,null,149,"bp",null,1,1509]
[151.063330660487,1708.26800537109,253634.4375,170092.0625,237035.796875,133454.390625,154635.28125,145259.65625,162200.765625,196206.59375,150960.40625,121979.015625,0,0,null,149,"minus nh3",null,null,1510]
[169.09327060371,1708.41398925781,135693.34375,112129.9296875,163676.84375,93883.1640625,92927.546875,79862.140625,99585.6875,137587.78125,93664.078125,81522.234375,0,0,null,149,"bp|C13 isotope #1",null,null,1511]
[189.082417690955,479.520797729492,1479869.875,1522859.625,1650178.625,1405926.125,1550150.125,1375843.75,1627219.25,1641893.25,1499411,1604607.375,0,0,null,150,"bp",null,1,1512]
[729.586413069972,486.011664496527,0,662384.4375,668045.625,557559.75,579352.8125,622563.9375,751968.9375,724126.6875,595234.8125,774306.375,0,0,null,150,"potential bp",null,null,1513]
[190.08571830453,480.093899536132,141050.765625,124279.5546875,170379.28125,125489.25,115210.4140625,117747.1328125,151821.4375,127277.5234375,132269.203125,133736.484375,0,0,null,150,"bp|C13 isotope #1",null,null,1514]
[191.078171949186,479.521200561523,66096.921875,74318.3359375,79987,85955.59375,61664.12109375,77534.8125,76233.9296875,59021.80859375,70045.328125,66700.7109375,0,0,null,150,"halogen (F) exchange (hydroxy)",null,null,1515]
[112.027238814081,469.505502319335,469173.65625,1062820.625,1647412.625,1491365.625,1412298.5,1419445.75,818460.625,1447972.625,574743.6875,794528,0,0,null,151,"bp",null,1,1516]
[812.67704396162,469.799336751302,0,446072.03125,948598.125,777126.125,931044.125,834484.875,442003.09375,574795.25,260580.359375,458119.375,0,0,null,151,"814.69-H2",null,null,1517]
[813.680691207337,470.116448296441,0,237309.9375,490903.15625,361336.625,463313.5625,403189.15625,246702.90625,321958.8125,161727.65625,262029.90625,0,0,null,151,"811.67+H2",null,null,1518]
[810.661351620811,470.115339491102,0,159542.046875,336186.125,273708.46875,276261.625,312016.09375,174546.625,188398.078125,111075.5625,182171.65625,0,0,null,151,"812.68-H2",null,null,1519]
[814.691994406652,470.149501800537,0,136309.421875,227190.171875,221803.046875,223250.609375,240315.875,115533.25,153564.03125,0,132657.1875,0,0,null,151,"812.68+H2",null,null,1520]
[811.665000590535,470.328125,0,55669.60546875,157541.46875,135354.234375,151382.25,125446.5703125,97561.234375,111173.5546875,0,104758.8203125,0,0,null,151,"813.68-H2",null,null,1521]
[139.085803182024,1044.86501057942,94915.8046875,571211.9375,574791.9375,563945.5625,534645.375,581570.375,556169.4375,612385.5,594391.75,637742.5625,1630203.875,1289502.25,null,152,"bp",null,1,1522]
[435.334936904542,1044.71636408025,0,41983.74609375,42752.19921875,47044.55859375,37549.9375,46825.5546875,35580.0078125,41767.5390625,36493.828125,47678.91015625,76229.7265625,71503.8125,null,152,"potential bp",null,null,1523]
[223.120985100571,865.967422485351,1609921.375,604422.25,391227.46875,593350.5,311948.9375,470906.375,386901.5,473949.40625,416394.625,709279.0625,410346.90625,397169.125,null,153,"bp",null,1,1524]
[660.520721058778,338.323999023437,1347223.75,1460115.875,637248.6875,1032384.0625,849206.375,910527.9375,1249900.75,1212290.625,1571770.125,1302064.625,0,0,null,154,"bp",null,1,1525]
[661.524114482088,338.608901977539,484995.375,588650.875,230066.046875,420635.28125,326625.8125,376018.8125,437365.625,425729.8125,595834.5625,504168.03125,0,0,null,154,"bp|C13 isotope #1",null,null,1526]
[632.489466851729,338.790557861328,399852.53125,294797.96875,152536.375,0,161274.203125,213271.390625,312637.125,244453.890625,393175.5625,405064.21875,0,0,null,154,"natural alkane chains",null,null,1527]
[465.321893950643,338.89519958496,224233.765625,272414.875,263057.8125,204387.328125,160769.890625,160877.046875,272776,321645.46875,239499.921875,293899.21875,0,0,null,154,"fragment?",null,null,1528]
[187.16852267372,2110.29001464843,559060.875,1126721.375,601500.3125,663835.125,506989.375,457278.6875,488429.125,1534583,316290.46875,731973.125,0,0,null,155,"bp",null,1,1529]
[188.171853275891,2109.41899414062,41724.47265625,108789.9765625,61229.390625,59565.984375,43379.390625,50366.16796875,50321.09375,146284.328125,36352.515625,73027.8515625,0,0,null,155,"bp|C13 isotope #1",null,null,1530]
[121.089144545306,747.615444607204,98419.828125,633446.375,263439.59375,191362.078125,230180.8125,142990.515625,307745.4375,1512689.75,100651.125,0,0,0,null,156,"bp",null,1,1531]
[191.061724058396,750.564628601074,0,314839.34375,128122.8203125,138903,148263.65625,138244.75,134680.34375,607803.375,158723.125,0,0,0,null,156,"potential bp",null,null,1532]
[739.515345723004,320.468298339843,1499477.25,1317899.375,833543.9375,901276.3125,711872.5,859978.75,1469196.375,1422091.5,1308192.75,1284526.25,0,0,null,157,"bp",null,1,1533]
[715.515552519541,322.467303466796,898501.4375,815348.8125,568632.75,683383.875,498873.90625,741881.875,764151.6875,1096077.875,576752.875,795718.625,0,0,null,157,"713.50+H2",null,null,1534]
[725.536258201854,320.040603637695,789034.125,909764.875,662069.0625,722867.1875,609188.0625,822569.1875,728357,1078522.375,675993.125,926318.75,0,0,null,157,"oxidation>H2O elimination",null,null,1535]
[699.520533085395,323.180502319335,771460,835363.4375,518131.03125,557987,489669.375,675690.75,631611.5625,1055409.25,748502.875,869152.5625,0,0,null,157,"fragment?",null,null,1536]
[741.531207473188,320.468197631835,1015140.8125,731343.3125,590035.75,582158.5625,566250.25,657298.6875,889363.3125,837466,845490.0625,778675.8125,0,0,null,157,"double bond",null,null,1537]
[765.529013954799,318.757498168945,398468.59375,606401.25,385344.375,348599.71875,328987.8125,426075.75,402071,865656.4375,338738.34375,403818.125,0,0,null,157,"767.55-H2",null,null,1538]
[740.518785073558,321.467501831054,630432.4375,630559.5625,366667.375,417594.65625,301063.65625,418146.1875,622829.9375,690913.3125,546804.9375,618400.4375,0,0,null,157,"742.53-H2",null,null,1539]
[763.51525142529,317.186502075195,512934.125,410553.25,395179.78125,455882,407486.84375,453305.71875,554875.6875,682649.25,359934,413368.59375,0,0,null,157,"765.53-H2",null,null,1540]
[793.562394796502,316.902700805664,625285.75,546293.6875,360693.90625,385674.5,349428.46875,378978.5,602146,666396.8125,653899.9375,512045.125,0,0,null,157,"potential bp",null,null,1541]
[716.518978959488,322.467300415039,380216.875,314772.90625,259858.484375,289037.46875,247800.765625,325355.40625,329605.21875,507720.6875,220483.265625,362870.4375,0,0,null,157,"713.50+H2|C13 isotope #1",null,null,1542]
[726.539590722785,320.324102783203,349509.96875,419993.375,290638.75,331656.59375,318347.59375,334014.5625,342947.40625,500313.78125,308781,372564.75,0,0,null,157,"oxidation>H2O elimination|C13 isotope #1",null,null,1543]
[742.534424068934,320.754797363281,475542.34375,352001.8125,294422.3125,295602.0625,272254.5,333316.09375,464955.53125,413661.46875,367488.21875,352062.1875,0,0,null,157,"740.52+H2",null,null,1544]
[700.523970748822,321.752899169921,349037.28125,370333.375,243792.046875,277005.40625,205292.484375,307696.71875,327674.28125,467377.5625,320139.96875,337414.34375,0,0,null,157,"fragment?|C13 isotope #1",null,null,1545]
[767.547375844649,319.183703613281,394824.125,366368.46875,292604.625,282529.53125,272471,318087.6875,379673.3125,430607.90625,389571.28125,388538.34375,0,0,null,157,"765.53+H2",null,null,1546]
[713.536056031419,326.751098632812,214210.34375,317395.90625,172917.625,221593.890625,199736.328125,253980.25,205048.21875,383673.25,202890.921875,211686.875,0,0,null,157,"fragment?",null,null,1547]
[794.565789945554,322.326400756835,311922.75,318247.875,166786.4375,187114.140625,188876.796875,208163.359375,286615.8125,295691.5625,300071.28125,245535.578125,0,0,null,157,"potential bp|C13 isotope #1",null,null,1548]
[796.581614876572,326.894897460937,173447.265625,229832,127893.953125,128613.078125,138975.9375,131740.515625,135813.453125,238898.078125,202826.765625,158481.140625,0,0,null,157,"794.57+H2",null,null,1549]
[768.550645675485,320.895300292968,197701.515625,177292.78125,159781.890625,153177.46875,119045.875,137385.109375,225105.953125,196072.015625,173461.875,176783.734375,0,0,null,157,"765.53+H2|C13 isotope #1",null,null,1550]
[713.499390481436,321.896002197265,195229.109375,123122.53125,116364.0859375,115240.4375,78870.5234375,125497.2578125,180241.703125,178597.28125,163994.28125,162702.109375,0,0,null,157,"715.52-H2",null,null,1551]
[139.085816215742,1106.55166625976,887939.875,1490698.25,1296787,1229303.25,1225430,1221259.875,1277873,1483041.5,1376768.75,988811.6875,130417.984375,125672.7109375,null,158,"bp",null,1,1552]
[95.914460841776,1110.57751464843,41688.34375,50287.70703125,55532.97265625,41668.9453125,42351.78125,45947.43359375,58716.33203125,53494.7890625,47526.703125,60552.80078125,15866.6708984375,16113.072265625,null,158,"fragment?",null,null,1553]
[730.571172404096,349.87319946289,1163122.75,1043683.4375,1219420.875,1045682.25,894633.9375,876694.9375,946830.1875,1486568.125,995548.5625,961265,0,0,null,159,"bp",null,1,1554]
[117.07894650896,950.088760375976,797213.5625,1142228.625,1476889.5,1299805.875,986016.375,1281191.25,1111243.25,872582.1875,1258755.125,1039878.625,278934.6875,262268.625,null,160,"bp",null,1,1555]
[131.094625793013,966.125254313151,1187637.875,1286934.375,1044568.375,1473004.75,853926.875,909145.5,1087977.25,829350.125,1366351.5,1104045.25,139218.40625,109365.2265625,null,161,"bp",null,1,1556]
[404.215880360492,348.162498474121,428292.3125,0,1217299.25,664427.125,745048.625,718429.5625,1455926.25,0,558720.625,357079.71875,0,0,null,162,"bp",null,1,1557]
[213.245763818187,540.003601074218,320777.875,894212.9375,573005.75,674334.375,522032,665823.4375,916717.8125,1447179.5,629423.6875,366580.65625,0,0,null,163,"bp",null,1,1558]
[507.369048116658,531.922214084201,0,255956.6875,154459.515625,83753.453125,136458.09375,92672.296875,281760.75,324502.0625,199597.859375,268727.9375,0,0,null,163,"potential bp",null,null,1559]
[214.249111539223,538.938499450683,0,106880.09375,103576.84375,107253.7421875,99885.7265625,75857.984375,115509.890625,205863.515625,70468.5,0,0,0,null,163,"bp|C13 isotope #1",null,null,1560]
[307.083942632696,872.780102539062,463533.125,478470.125,1427428.25,640880.5,1380074.5,1150162.375,497694,895305.4375,208388.828125,735741.5,0,0,null,164,"bp",null,1,1561]
[308.08729891728,872.283493041992,0,0,122993.6171875,0,127407.203125,105670.2734375,0,84004.0859375,0,0,0,0,null,164,"bp|C13 isotope #1",null,null,1562]
[189.972129416931,2551.5966796875,1332482.375,1247519.125,1252188.125,1045552.625,1265013.25,1276158.25,1281622.625,1346354.625,1285212.625,1257348.5,1420939.125,1368159.5,null,165,"bp",null,1,1563]
[172.071181074314,2556.87084960937,368310.34375,483043.65625,431742.96875,521794.65625,480066.78125,519749.75,492875.15625,486843.1875,490262.65625,487714,617760.125,655707.375,null,165,"fragment?",null,null,1564]
[432.234465513328,386.264202880859,216797.359375,240276.671875,427537.53125,197638.28125,1389952.75,297111.6875,525813.125,350694.875,1247188.625,242145.703125,0,0,null,166,"bp",null,1,1565]
[308.12213294306,955.569805908203,346244.9375,485484.40625,517596.75,1075786,298657.375,1329526.125,616588.625,474780.96875,731587.4375,302516.125,0,0,null,167,"bp",null,1,1566]
[80.5132933587144,2479.51912434895,1105595.125,1026428.9375,1045377.5,1028071.25,1033519.25,975506.375,1016659.0625,981416.3125,979397.875,1019065.6875,1168880,1313718,null,168,"bp",null,1,1567]
[143.974873358458,590.011250813802,1214819.125,943421.75,897565.3125,1296230.125,1010237.25,879833.875,1273880.625,903626.3125,1281434.125,894438.0625,669686.25,615999.625,null,169,"bp",null,1,1568]
[145.973085785521,595.734079996744,514468.03125,451774.71875,419437.96875,631907.875,463216.1875,385593.59375,547541.1875,379961.3125,603556.125,447060.375,289759.375,348249.03125,null,169,"potential bp",null,null,1569]
[102.948285676344,596.330256144205,126493.3359375,84423.5625,111636.2265625,140536.46875,96256.6953125,95633.28125,127155.1328125,91651.1328125,131843.75,91865.3203125,69869.671875,100163.96875,null,169,"2M+ACN+H",null,null,1570]
[172.071179159192,2112.38917032877,1010661.8125,1035382.3125,1051764.625,1093163.5,1090853.375,1031169.8125,1120395.125,1026089.75,984290.5625,1115127.25,1100721.125,1278694,null,170,"bp",null,1,1571]
[148.945550001137,2550.52414957682,1153153,1055418.5,1112055.5,1070482,1065556.625,1055988.625,1051534.125,1203262.625,1106085,1050912.625,1220285.375,1241660.875,null,171,"bp",null,1,1572]
[195.147099920689,2542.47583007812,367118.875,383489.125,390644.53125,407874.34375,414130.3125,420279.375,388916.96875,422740.5,380801.0625,370842.34375,424592.28125,454271.34375,null,171,"potential bp",null,null,1573]
[172.07117285725,1164.51834106445,1157254.75,1119686.625,1212051.875,1142695.5,1069778,1116117.375,1234139.25,1089657.125,1176446.125,1125463.25,390641.125,450880.9375,null,172,"bp",null,1,1574]
[392.290378803524,1155.85899658203,423004.28125,411573.15625,408079.84375,435971.625,401291.90625,376367.53125,427714.34375,386778.84375,397658.3125,395830.71875,0,0,null,172,"potential bp",null,null,1575]
[228.133798604216,1156.19584147135,435751.5,312509.71875,412920.65625,348267.46875,390999.34375,361777.21875,362211.125,316927.75,348185.96875,400919.5625,95571.2734375,86100.53125,null,172,"butylation",null,null,1576]
[294.935165593046,1162.98248291015,270920.03125,265572.65625,249001.359375,242773.671875,257272.796875,276446.1875,273698.65625,259547.421875,252380.9375,334963.40625,9017.1494140625,10897.8818359375,null,172,"potential bp",null,null,1577]
[194.080455069584,1166.63901367187,201731.59375,194679.96875,214239.40625,177943.265625,198718.3125,177887.84375,211996.84375,173874.375,163284.78125,177219.65625,0,0,null,172,"potential bp",null,null,1578]
[731.548107737568,437.721662733289,0,1134599.875,815562.5,739031.625,761015.5,712546.5,1209930.5,1046115.5,994199.25,1141435,0,0,null,173,"bp",null,1,1579]
[364.088299536981,443.772601318359,659182.0625,1123246,990250.875,838432.6875,926464.75,802437.625,1023846.75,860736.9375,907359.6875,950849,0,0,null,173,"fragment?",null,null,1580]
[715.551953145455,438.354598999023,314574.53125,514637.46875,565944.9375,426247.78125,444018.25,508754.53125,643407.375,682109.25,620280.75,735370,0,0,null,173,"oxidation/reduction",null,null,1581]
[733.562986881749,438.82866414388,0,323063.59375,654568.6875,457588.03125,680540.8125,497717.71875,439726.1875,499953.75,315221.34375,479700.0625,0,0,null,173,"double bond",null,null,1582]
[701.499985920853,440.728108723958,0,414349.4375,386259.875,331519.53125,283860.1875,299367.5,417283.53125,320418.0625,268174.46875,389941.40625,0,0,null,173,"703.52-H2",null,null,1583]
[705.531330143887,439.936113145616,0,217421.4375,265713.40625,168876.140625,261716.703125,210110.703125,247324.625,297283.5625,178135.265625,231950.6875,0,0,null,173,"703.52+H2",null,null,1584]
[703.51647180289,439.29116821289,0,126134.5859375,0,129793.1171875,0,0,153993.25,159940.59375,93434.2265625,170574.484375,0,0,null,173,"705.53-H2",null,null,1585]
[727.51594235171,437.866663614908,0,165025.34375,0,104840.8984375,0,0,150545.078125,141618.8125,110400.015625,168279.015625,0,0,null,173,"fragment?",null,null,1586]
[282.062766720182,1286.3230102539,1081878.875,1166282,1144064.75,1104395.625,1080188.375,1109421.625,1204715.25,1064226.625,1149419.625,1019467.0625,0,0,null,174,"bp",null,1,1587]
[350.050265899016,1289.20299072265,168510.234375,160783.171875,177056.359375,175739.609375,148579.625,165009.21875,174872.265625,151177.671875,183027.5625,164583.96875,0,0,null,174,"sodium-formate",null,null,1588]
[298.036691016499,1287.32698974609,125419.5078125,162320.140625,175991.796875,162454.5625,148729.921875,145800.671875,170115.796875,139351.40625,154757.453125,150356.703125,0,0,null,174,"salt (Na<>K)",null,null,1589]
[283.156773331276,1284.73698730468,107717.28125,132587.734375,115589.6484375,136757.359375,117626.65625,156826.109375,111923.1875,159130.109375,113403.0625,97319.9453125,0,0,null,174,"potential bp",null,null,1590]
[174.100476046427,916.246398925781,118166.3671875,161465.203125,451244.9375,272267.9375,811978.75,928623.5625,905169.375,1199815.375,568137,831836.1875,0,0,null,175,"bp",null,1,1591]
[791.54648087799,315.760098266601,1131723.625,1031002.875,658936.8125,663705.25,566221.5625,718418.3125,1135187.5,1191306,1157447.75,975043.5,0,0,null,176,"bp",null,1,1592]
[789.530355420135,316.189498901367,632781.1875,549033.4375,391949.8125,384845.28125,310884.5,412092.1875,650346.125,693450.5625,583432.875,480922.53125,0,0,null,176,"787.51+H2",null,null,1593]
[792.549672054724,316.757101440429,562700.3125,363513.53125,345992,391561.03125,301149.46875,347962.625,510480.84375,554912.4375,546230.3125,467060.875,0,0,null,176,"790.53+H2",null,null,1594]
[787.514626761809,316.044998168945,466115.46875,356824.59375,260078.78125,302109,233304.890625,276062.03125,417278.46875,456969.75,369337.5,254221.625,0,0,null,176,"789.53-H2",null,null,1595]
[790.53410624106,316.758804321289,375453.1875,349443.34375,189760.890625,243571.046875,182839.921875,234337.25,363549.5,348103.6875,309514.75,272641.5625,0,0,null,176,"788.52+H2",null,null,1596]
[774.561902504657,313.903195190429,207096.671875,359265.4375,167545.96875,252982,161227.0625,212919.984375,192162.84375,321708.8125,247361.078125,281579.46875,0,0,null,176,"fragment?",null,null,1597]
[764.518628806637,317.472100830078,216716.265625,210566.15625,208241.859375,154247.890625,163675.578125,199127.90625,240211.421875,289241.5625,148741.828125,255045.96875,0,0,null,176,"fragment?",null,null,1598]
[753.567442744004,324.750903320312,136262.171875,214060.515625,149214.90625,186576.6875,182204.203125,167813.796875,151921.90625,264424.21875,157437.640625,143378.640625,0,0,null,176,"fragment?",null,null,1599]
[788.518167655648,316.759698486328,242833.8125,169480.296875,153872.96875,126781.1953125,104188.46875,133046.34375,191368.53125,252894.46875,175770.046875,152909.59375,0,0,null,176,"790.53-H2",null,null,1600]
[138.042940862621,806.411677042643,524767.5625,319199,1182382.875,238885.765625,355715.53125,238823.671875,290790.1875,258788.28125,415937.1875,489635.625,251515.609375,279966.0625,null,177,"bp",null,1,1601]
[520.328047263489,941.878094482421,290639.6875,681625.5625,766693.875,369248.1875,882702.6875,545540.4375,1034543.5,851522.9375,1177650.375,447000.59375,0,0,null,178,"bp",null,1,1602]
[522.324534164727,942.447242736816,95399.3046875,248066.3125,213066.796875,98353.1171875,266871.59375,0,340559.03125,297689.875,367427.6875,0,0,0,null,178,"halogen (F) exchange (hydroxy)",null,null,1603]
[730.571122142113,388.133297729492,629222.75,617325.4375,1048423.4375,631351.3125,631143.6875,567949.75,1177327.375,965536.5,564860.1875,906676.0625,0,0,null,179,"bp",null,1,1604]
[200.170733008124,2227.02099609375,0,910187.8125,1163044.375,883998.0625,1036798.625,648699.125,761356.6875,604021.25,989053.875,937695,795004.6875,0,null,180,"bp",null,2,1605]
[200.672364690577,2224.27600097656,0,221970.25,256563.171875,213860.09375,233341.21875,154898.53125,171917.984375,155816.609375,210107.3125,207924.78125,189315.25,0,null,180,"bp|C13 isotope #1",null,null,1606]
[170.633930705567,2224.42397460937,0,160959.890625,196523.1875,155383.015625,173711.875,117354.2265625,112831.4609375,106502.4296875,156180.84375,168856.40625,165933.234375,0,null,180,"fragment?",null,null,1607]
[133.447113842104,2227.45498046875,0,153025.40625,188463.5625,125654.1640625,162217,100986.6640625,112652.078125,98783.6171875,153934.515625,143492.015625,128992.25,0,null,180,"fragment?",null,null,1608]
[370.308527270818,283.284662882487,798045.9375,700493.9375,1148205.375,748107.5625,1057189.5,859412.75,805485.125,1030678.75,928680.8125,875644.5625,486010.5,506278.125,"CONTAMINANTDB_0140,  CONTAMINANTDB_0141",181,"bp",null,1,1609]
[371.311755550081,287.106915791829,169495.40625,189611.78125,276325.53125,205050.203125,256386.171875,204314.125,221765.25,272520.46875,180764.734375,225962.125,127618.59375,155742.734375,null,181,"bp|C13 isotope #1",null,null,1610]
[260.141416722336,284.956415812174,122786.0625,84241.1796875,109006.9296875,91307.5078125,122335.140625,83393.015625,89166.2421875,128421.3828125,100861.9375,84632.3671875,57953.50390625,58916.140625,null,181,"fragment?",null,null,1611]
[115.063303029327,1663.33083089192,260821.921875,264989.90625,427676.84375,279054.875,847861.6875,750741.5,915721.625,1141956.625,757373.0625,840926.625,78784.984375,65607.2578125,null,182,"bp",null,1,1612]
[163.084473564135,912.63362121582,0,267663.59375,1137389.75,252820.484375,616441.9375,384057.15625,0,497827.6875,490591.5,472566.84375,0,0,null,183,"bp",null,1,1613]
[257.162896106886,650.559008789062,254625.9375,586452.4375,601728.0625,234857.671875,935527.1875,463243.0625,426095.28125,1131366.125,347346.09375,229521.828125,0,0,null,184,"bp",null,1,1614]
[201.172901078614,650.52237701416,0,71502.4375,165535.9375,76898.7265625,216569.96875,167862.515625,131300.921875,178809.40625,101550.5703125,0,0,0,null,184,"fragment?",null,null,1615]
[266.138031877886,818.185498046875,947187.6875,500530.3125,917325.5,758052.625,1125102.625,824874.625,876680.375,350287.65625,945054,920403.6875,0,0,null,185,"bp",null,1,1616]
[267.141284144691,817.566216362847,109376.75,0,89270.765625,117046.4765625,157889.640625,111979.078125,102219.1328125,52708.34375,108734.140625,109414.9140625,0,0,null,185,"bp|C13 isotope #1",null,null,1617]
[131.094621352424,1004.57816060384,752936.5625,879891.5625,814039.6875,845096.8125,707391.1875,829186.9375,1087977.25,829350.125,1090247.625,828736.625,134128.40625,101450.7421875,null,186,"bp",null,1,1618]
[117.078942979199,1002.76508076985,537415.375,904464,818780.375,837352.0625,792548.5625,797665.875,1039605.125,872582.1875,973408.4375,816328.625,229310.203125,227565.546875,null,186,"methylation (-H2O)",null,null,1619]
[110.05920586031,907.912577311197,537630.8125,645309,623011.125,651794.3125,595459.9375,665178.9375,607068.1875,579048.4375,618947.125,629512.75,1002667,992888.3125,null,187,"bp",null,1,1620]
[404.196603537442,273.512698364257,249532.765625,180808.484375,603018,274494.15625,534531.1875,316426.78125,997380.8125,188200.171875,364928.125,122080,0,0,null,188,"bp",null,1,1621]
[110.059201704973,974.948913574218,282537.65625,322625.78125,334356.46875,294916.25,322211.625,345393.1875,252378.203125,225041.375,299406.78125,331776.375,931997,988698.4375,null,189,"bp",null,1,1622]
[181.977901343743,2274.18752034505,363211.78125,334913.78125,407423.21875,357168.59375,367246.84375,345919.0625,318502.4375,350724.25,328267.5625,331227.5625,859223.0625,980635.875,null,190,"bp",null,1,1623]
[88.49943903931,2275.26416015625,109901.4140625,231213.65625,328562.71875,244105.4375,255879.734375,243527.796875,258302.0625,235958.125,253572.046875,269559.34375,519558.78125,557970.8125,null,190,"fragment?",null,null,1624]
[140.951328573231,2274.18664550781,86284.2578125,109421.234375,119610.65625,100200.296875,149718.28125,112263.9921875,98412.2578125,103240.296875,113606.3828125,104609.234375,276733.5,307097.96875,null,190,"2M+ACN+H",null,null,1625]
[97.5047189096561,2275.63458806818,0,69369.5234375,71161.1875,75308.0234375,73211.3125,62940.546875,63171.06640625,66226.7734375,64741.8125,71831.21875,185446.15625,199300.359375,null,190,"fragment?",null,null,1626]
[109.012695357505,2276.28730912642,0,68850.953125,105781.296875,69166.0703125,86408.6953125,56064.90625,74120.40625,80387.3515625,83844.7734375,81095.09375,159111.875,174525.421875,null,190,"fragment?",null,null,1627]
[138.042941427768,655.15808614095,949094.75,293994.03125,783643.8125,252829.265625,319991.40625,226903.8125,241043.78125,184299.734375,332101.40625,411682.75,248185.015625,290242.1875,null,191,"bp",null,1,1628]
[120.032354464537,652.566764831543,217510.46875,62382.19140625,228569.765625,52002.77734375,91387.8984375,68986.9609375,0,0,86823,94228.71875,0,0,null,191,"minus h2o",null,null,1629]
[156.053472862021,915.649879455566,0,775355.125,0,442471.8125,141095.484375,420476.625,423812.4375,947804.0625,626263.375,718222.9375,0,0,null,192,"bp",null,1,1630]
[286.214553286253,2539.36499023437,856864.625,798756.125,869391.375,856485.8125,801783.8125,869380.5625,772709.1875,922239.25,802208.1875,943890.8125,822465.4375,851205.375,null,193,"bp",null,1,1631]
[134.094303330814,2534.31581624348,671158.125,620670.6875,683544.6875,697651.6875,667318.6875,641984.8125,645286.25,748369.5625,564246.4375,716911.6875,619870.4375,542713.375,"CONTAMINANTDB_0036",193,"fragment?",null,null,1632]
[303.241112322587,2531.81498209635,568051.5,549690.875,555432.75,541745.125,487322.875,507467.53125,547750.5625,581166.625,495791.75,606083.1875,556540.5625,493698.90625,null,193,"2M+NH3",null,null,1633]
[99.1047455161487,874.632702636718,258811.625,607529.4375,104992.6015625,848856.5625,142727.890625,844021.25,154070.125,524990.4375,938552.4375,600800.75,0,0,null,194,"bp",null,1,1634]
[110.059205329049,879.39424641927,470388.40625,420788.75,478425.8125,345541.71875,419761.21875,426315.9375,389098.8125,383911.71875,464630.90625,417457.875,865163.4375,935899.6875,null,195,"bp",null,1,1635]
[128.058566448275,907.697192382812,919011.75,660190.5625,677969.625,645328.375,723916.625,563758.625,742476.5625,548909.625,731731.625,756134.0625,0,0,null,196,"bp",null,1,1636]
[131.058235678727,915.676397705078,419203.90625,403044.28125,550301.3125,490356.75,465618.9375,478911.46875,577686.25,486639.15625,547457.1875,456838.15625,0,0,null,196,"potential bp",null,null,1637]
[198.162039299446,941.97991434733,667372.25,732872.625,711931.9375,768107.375,674995,712025.0625,763913.9375,728375.875,703096.9375,906693.0625,676416.75,619827.4375,null,197,"bp",null,1,1638]
[165.172061120653,694.599107530382,896050.8125,349889.53125,330940.96875,714160.5625,0,901072.5625,905534.125,551133.5,264023.71875,390967.875,0,0,null,198,"bp",null,1,1639]
[164.985985803152,693.245491027832,553685.5625,210479.578125,0,482429.28125,0,526343.125,564383.5,392867.6875,143263.15625,162195.21875,0,0,null,198,"fragment?",null,null,1640]
[785.593771103913,551.86470336914,386396.78125,600763.9375,888276.125,859549.1875,865515,871492.9375,670999,705214.875,676709.0625,584751.5625,0,0,null,199,"bp",null,1,1641]
[88.1000182454976,2207.27700195312,722819.375,881762.75,626425.875,670151.6875,291684.5625,364674.5,208668.90625,271472.75,160548.046875,201270.421875,0,0,null,200,"bp",null,1,1642]
[71.0734917282083,2207.42299804687,469727.53125,511299.28125,344405.25,469266.15625,201611.515625,247678.5,143423.546875,170064.125,88452.0078125,112228.2421875,0,0,null,200,"minus nh3",null,null,1643]
[196.01905263326,2207.84497070312,118607.859375,72579.71875,73566.203125,74271.703125,30973.55859375,38817.6953125,0,0,0,0,0,0,null,200,"potential bp",null,null,1644]
[376.13844610677,466.073205566406,663619.4375,834263.5,688677.375,766986.75,623346.625,733344.9375,734215,764449.875,738448.875,872549.5,0,0,null,201,"bp",null,1,1645]
[226.095512035784,465.027893066406,0,85324.953125,109930.234375,92442.5703125,65490.17578125,73598.515625,79025.765625,123320.7890625,89253.625,144285.9375,0,0,null,201,"fragment?",null,null,1646]
[377.141865849841,465.93010559082,88927.125,139003.78125,134135.171875,118765.0234375,110559.9609375,129626.6171875,135729.640625,123633.6328125,120111.53125,127702.1640625,0,0,null,201,"bp|C13 isotope #1",null,null,1647]
[293.147606255547,689.833898925781,479831.8125,395225.21875,414342.53125,782922.125,158655.53125,844047.0625,729503.625,331180.9375,866502.25,172124.984375,0,0,null,202,"bp",null,1,1648]
[277.225502411928,687.269305419921,288068.25,529206.0625,264300.15625,472573.34375,233940.421875,495760.78125,398883.5,683250.25,745982.5625,852156.1875,0,0,null,203,"bp",null,1,1649]
[278.228721047189,686.795501708984,0,97770.6953125,0,83410.765625,0,82268.1875,0,87751.8828125,122406.640625,96978.1640625,0,0,null,203,"bp|C13 isotope #1",null,null,1650]
[663.109367648493,1042.76600341796,91466.6171875,713042.875,506499.84375,461952.71875,429545.5,500300,566071.75,838011.9375,527515.3125,692443.4375,0,0,null,204,"bp",null,1,1651]
[664.112812699779,1042.76499023437,26202.22265625,163661.296875,128358.2734375,112832.890625,98671.3828125,118220.015625,140379.078125,195343.90625,132815.359375,161890.546875,0,0,null,204,"bp|C13 isotope #1",null,null,1652]
[242.019334254766,1045.7400024414,18253.234375,54632.6328125,91255.671875,81512.1640625,75397.0859375,76537.296875,70838.25,83392.4296875,43830.640625,63522.984375,0,0,null,204,"fragment?",null,null,1653]
[175.095700205409,1037.63108995225,0,55098.3046875,68054.4375,48397.25390625,71153.7734375,46574.14453125,50844.984375,61760.71484375,47302.33203125,67814.625,0,0,null,204,"fragment?",null,null,1654]
[409.464791232631,343.761166890462,548222.875,587787.75,696753.8125,754617.3125,517856.375,580418.5,702850.3125,648738.25,625841.3125,744705.25,826359.5,817907.0625,null,205,"bp",null,1,1655]
[117.171935266837,837.292602539062,278287.0625,181431.015625,292223,143872.90625,475339.03125,451574.21875,814052.75,232028.0625,277800.5625,197590.3125,0,0,null,206,"bp",null,1,1656]
[198.162029709231,2539.24833170572,661259.625,630976.5,657710.3125,641866.125,594403.125,683314.6875,628329.125,806596,613132.25,756527.6875,692886.25,673029.9375,null,207,"bp",null,1,1657]
[226.947634550897,1175.09248860677,728615.75,665330.4375,803558.5,673421.5,683622.125,697371,777534.875,703543.125,680066.0625,709616.5,46881.3515625,42511.84375,null,208,"bp",null,1,1658]
[90.0070874328009,1180.73585001627,103715.109375,91872.546875,97829.5,91216.6796875,131326.0625,87045.125,75190.953125,137504.140625,101026.15625,80102.4375,17967.50390625,21321.052734375,null,208,"fragment?",null,null,1659]
[172.100067144474,586.405895996093,204540.546875,58694.921875,441788.21875,77041.1015625,799308.8125,169655.09375,254112.6875,124143.7890625,240032.5,320786.84375,0,0,null,209,"bp",null,1,1660]
[85.0891185717263,871.068597412109,555086.1875,437116.375,436192.59375,512828.71875,445767.375,585780,742659.375,491271.9375,663856.25,797409.3125,0,0,null,210,"bp",null,1,1661]
[166.085488031475,876.486999511718,326839.25,323914.3125,388661.5,505904,354291.65625,547826.6875,528771.9375,268553.90625,427707.78125,350404.3125,0,0,null,210,"potential bp",null,null,1662]
[303.277533826105,542.432904052734,363728.6875,695270.875,401174.875,555056.625,418159.59375,455691.3125,589643.75,381549.71875,787547.6875,309063.3125,0,0,null,211,"bp",null,1,1663]
[150.054188290021,541.718298339843,67644.671875,107075.9140625,84662.4140625,62849.05078125,91990.34375,68878.03125,98697.609375,79857.640625,69225.3125,87871.390625,0,0,null,211,"fragment?",null,null,1664]
[879.811770771559,1124.17199707031,637859,613480.5625,784320.8125,741640.0625,787051.4375,787167.8125,691309.875,696736.5625,733390.3125,588216.25,0,0,null,212,"bp",null,2,1665]
[845.818029608572,1124.52401123046,575254,713543.1875,700043.3125,707063.625,611313.3125,723898.9375,703041.625,772973.4375,650578.4375,693162.375,0,0,null,212,"fragment?",null,null,1666]
[811.824438861047,1123.48099365234,573357.3125,750417,668782.0625,768978.625,649390.6875,674391.125,719473.1875,719703.8125,634030.5,700617.625,0,0,null,212,"sodium-formate",null,null,1667]
[947.798923712215,1124.00001220703,691509.125,707446,764975.75,610915.75,699528.9375,633388.25,763393.8125,644583.8125,685163.5625,644301.125,0,0,null,212,"sodium-formate",null,null,1668]
[913.80534811669,1125.56101074218,624011.9375,665009,720602.125,621937.125,748341.125,750374.5625,740906.5,694034.8125,690427.25,665318,0,0,null,212,"potential bp",null,null,1669]
[1049.78032990879,1123.99899902343,618204.1875,677848,638976.625,665656.375,591268.4375,624534.125,734009.625,568262.0625,601225.9375,561468.875,0,0,null,212,"potential bp",null,null,1670]
[981.792706876364,1124.86201171875,568468.5625,695067,713316.125,649184.6875,630686.75,645432.1875,595586,637585.25,628493.5625,697097.1875,0,0,null,212,"potential bp",null,null,1671]
[777.830368342572,1124.17700195312,637470.5625,631823.625,682787.5625,599727.875,602304.75,630959,665985.8125,627945.0625,614941.0625,563273.625,0,0,null,212,"fragment?",null,null,1672]
[743.836912030382,1123.30899658203,450998.09375,585284.3125,524207.1875,581932.125,618732.1875,557598,587532.375,643453.1875,658665.5625,555843.8125,0,0,null,212,"fragment?",null,null,1673]
[1015.78655504833,1125.03699951171,573965,609652.8125,583394.1875,560255.3125,639136.375,622475.4375,657978.0625,654933.625,645504.1875,516094.0625,0,0,null,212,"potential bp",null,null,1674]
[1083.77384096886,1124.691015625,517672.3125,574791.8125,638658.8125,526295.875,599144.1875,571742.375,552921.125,581073.125,613585.25,634650,0,0,null,212,"potential bp",null,null,1675]
[709.84301476009,1124.70100097656,432241.375,441764,527929.25,495645.34375,492502.28125,407231.84375,523200.3125,480529.71875,568284.5,374318.71875,0,0,null,212,"fragment?",null,null,1676]
[1117.76757680819,1124.52399902343,516338.71875,520525.5,557257.9375,501339.0625,558056.25,517675.3125,530401.9375,519073.1875,518744.9375,496840.78125,0,0,null,212,"potential bp",null,null,1677]
[1151.7615927343,1125.56301269531,441713.65625,540598.6875,555695.625,507440.34375,518114.28125,509355.375,445269.375,425631.125,472988.46875,438673.875,0,0,null,212,"potential bp",null,null,1678]
[1185.75562559675,1126.07999267578,386946.78125,393766.59375,423607.71875,376994.25,457739.625,388106.4375,349210.46875,360636.3125,390119.375,400067.53125,0,0,null,212,"potential bp",null,null,1679]
[675.8494183452,1123.12700195312,257649.390625,373868.9375,368557.28125,315745.25,365512.59375,268400.34375,424990.0625,342986.3125,278705.65625,302674.9375,0,0,null,212,"fragment?",null,null,1680]
[948.300938881014,1126.94599609375,192581.125,171434.046875,189394.6875,269866.96875,162001.375,173683.03125,312071.71875,248829.515625,235374.234375,180341.328125,0,0,null,212,"potential bp",null,null,1681]
[914.307248209619,1126.08299560546,191810.640625,252974.515625,293796.625,244092.328125,244891.171875,204407.890625,222701.34375,229879.5,177927.734375,178180.6875,0,0,null,212,"potential bp",null,null,1682]
[1016.28792985473,1125.91000976562,243721.9375,198458.484375,270984.84375,213370.625,212903.34375,235854.15625,256134.484375,247377.90625,223452.078125,183081.640625,0,0,null,212,"potential bp",null,null,1683]
[1118.26939403629,1125.56700439453,260084.296875,186524.59375,230847,198700.734375,207553.453125,197951.96875,188489.8125,192983.359375,237398.671875,206495.03125,0,0,null,212,"potential bp",null,null,1684]
[812.325595394777,1123.82800292968,205029.21875,225841.109375,191218.859375,192462.796875,180651.859375,137387.546875,189628.96875,166510.46875,245009.59375,148460.765625,0,0,null,212,"fragment?",null,null,1685]
[846.319827280754,1124.34100341796,190846.359375,186827.203125,172195.96875,189758.984375,243258.1875,204122.71875,187327.390625,193030.453125,196892.84375,163803.578125,0,0,null,212,"fragment?",null,null,1686]
[880.313428729723,1125.73099365234,199753.890625,229128.453125,198223.03125,184090.484375,196808.65625,162134.75,217076.53125,215262.96875,204220.28125,220174.96875,0,0,null,212,"bp|C13 isotope #1",null,null,1687]
[1016.78764709049,1125.53443739149,0,153451.390625,146407.828125,117508.7734375,157995.734375,216889.234375,152074.84375,118201.3515625,172898.015625,171872.734375,0,0,null,212,"potential bp|C13 isotope #1",null,null,1688]
[914.806613488638,1124.1888970269,0,158013.859375,148652.203125,167547.390625,131029.046875,151709.65625,192609.984375,138818.953125,122899.03125,92628.7578125,0,0,null,212,"potential bp|C13 isotope #1",null,null,1689]
[89.9693263669826,1311.53581746419,707146.625,740535.25,785705.5625,723155.625,751905,744836.5,774794.25,689234,759007.6875,773206,562138.0625,729622.4375,null,213,"bp",null,1,1690]
[773.557500911892,312.761297607421,386953.78125,700118.125,358410.84375,539927.1875,375823.03125,455205.78125,409048.4375,785253.25,417167.1875,583926,0,0,null,214,"bp",null,1,1691]
[354.056411452234,321.040997314453,316831.75,380688.625,458042.5625,315822.125,214952.25,294095,363300.375,331173.34375,289210.15625,290949.9375,0,0,null,214,"fragment?",null,null,1692]
[143.974879239983,643.255589803059,782250.4375,608935.0625,699328.4375,691067.125,661045.0625,611761.9375,638771.75,574267.3125,624757.375,590894.625,591660.5625,713353.5625,null,215,"bp",null,1,1693]
[140.106208561795,1077.39081827799,478368.46875,444026.3125,472517.125,404353.125,413924.9375,497097.34375,418988.8125,398688.65625,422330.96875,416324.1875,776780.6875,762674.4375,null,216,"bp",null,1,1694]
[692.547108446828,507.289554172092,0,718247.125,717736.3125,659444.6875,550416.125,706118.1875,705136.8125,731536.375,654554.8125,767526.9375,0,0,null,217,"bp",null,1,1695]
[693.550515305602,507.925225151909,0,314974.6875,304939.75,267675.6875,218320.78125,299281.15625,273022.78125,319982.0625,308267.78125,303893.625,0,0,null,217,"bp|C13 isotope #1",null,null,1696]
[646.505085397539,508.719780815972,0,258466.703125,233128.5,233740.28125,165947.015625,205073.609375,208733.71875,266545.65625,202634.515625,268740.09375,0,0,null,217,"fragment?",null,null,1697]
[647.508450656261,508.879669189453,0,106265.0390625,93275.8515625,88332.1484375,44178.31640625,90558.2421875,86456.15625,89229.4453125,85394.78125,101333.96875,0,0,null,217,"fragment?|C13 isotope #1",null,null,1698]
[172.071181418531,2245.35585530598,489852.3125,591476.4375,513214.28125,593913.125,558231.375,619893.5625,537897.5,611563.875,655092.875,557568.3125,690997.9375,764333.1875,null,218,"bp",null,1,1699]
[172.071189135831,1575.89999389648,750663.25,564839.4375,705566.25,589929.1875,566945.5,575095.6875,579541.1875,565581.6875,579113,564919.75,604772.875,650741.4375,null,219,"bp",null,1,1700]
[206.978066567339,2550.15083821614,747304.3125,331802.96875,580642.875,299487.40625,461280.46875,274310.59375,411726.6875,275905.25,361214.53125,300989.28125,359290.8125,312896.40625,null,220,"bp",null,1,1701]
[73.0249187649916,2283.82907936789,611731.9375,740252.875,633619.5,670676.3125,612134,637479.5625,746984.5625,716943.1875,676828.875,582517.0625,70730.234375,0,null,221,"bp",null,1,1702]
[418.847411454914,2282.91497802734,597062.6875,448289.25,518030.15625,415434.96875,528963.875,478952.5625,437730.40625,447584.5625,494496.5625,473822.8125,126482.8203125,125418.625,null,221,"potential bp|S34 isotope #1",null,null,1703]
[416.850463563659,2282.79581705729,499175.3125,378974.0625,394935.21875,354553.96875,360565.53125,359857.15625,375698.90625,364072.625,383727.6875,367518.53125,95609.734375,101250.625,null,221,"potential bp",null,null,1704]
[420.845293583079,2282.43745930989,497542.65625,397778.3125,464113.25,363232.4375,384765.21875,383536.34375,374770.125,370288.59375,407238.5625,362245.78125,105723.7265625,110386.9140625,null,221,"potential bp|S34 isotope #1",null,null,1705]
[110.002182599685,2284.09499511718,104698.4765625,155728.078125,149898.453125,169980.59375,140583.890625,181438.90625,156211.9375,149624.390625,161339.59375,146554.0625,0,0,null,221,"potential bp",null,null,1706]
[242.981194427472,2285.81701660156,130454.7734375,111000.8671875,180449.84375,109557.8359375,144970.515625,98618.1015625,140125.203125,97446.1484375,148247.625,58648.87890625,0,0,null,221,"potential bp",null,null,1707]
[419.848772315081,2284.52502441406,175860.03125,144820.0625,148122.1875,120555.8203125,129991.9140625,121536.5,129139.2421875,131192.671875,130718.4140625,125369.109375,0,0,null,221,"potential bp|C13 isotope #1",null,null,1708]
[122.03305589846,2284.09604492187,80890.1796875,95923.7734375,105520.1640625,94893.3984375,111601.4609375,104092.4765625,94970.875,104490.9453125,96667.171875,101601.4453125,0,0,null,221,"potential bp",null,null,1709]
[424.841256592169,2284.09497070312,71997.125,67625.5078125,91798.15625,65417.1953125,75953.7421875,73649.890625,69583.515625,63586.8359375,65434.1953125,84347.2734375,0,0,null,221,"potential bp",null,null,1710]
[172.071181342685,1805.30083211263,710255.3125,620367.25,682406.4375,632470.5,607090.125,575816.1875,655016.4375,616188.75,655918.875,612441.25,637690.4375,722340.8125,null,222,"bp",null,1,1711]
[172.071181166909,1472.85833740234,708018.75,521143.59375,699623.5625,578110.3125,549575.75,531563.9375,526540.375,525147.5625,527895.5625,534853.8125,539838,533458.1875,null,223,"bp",null,1,1712]
[131.204708560366,753.700897216796,272331.375,347074.71875,357409.90625,257769.09375,704146.875,446877.5625,93135.9140625,377983.21875,420522.6875,349567.9375,0,0,null,224,"bp",null,1,1713]
[130.984585646538,759.065226236979,182695.0625,207667.203125,205574.328125,179012.921875,421108.53125,283283.71875,0,244780.96875,227649.25,199099.796875,0,0,null,224,"fragment?",null,null,1714]
[566.884968238891,1147.48800048828,698068.75,670685.375,703568.1875,645301.25,653073.25,648742.0625,684982.6875,633344.4375,659675.125,613099.1875,0,0,null,225,"bp",null,1,1715]
[172.07118258726,1263.53581746419,700913.5625,578540.4375,703536.4375,617523.125,558242.25,514018.40625,544682.25,568724.5625,598887.6875,571808.375,389907.90625,418310.8125,null,226,"bp",null,1,1716]
[418.037535621914,1269.29899902343,57803.12109375,65988.0234375,75051.3203125,69130.3125,63014.44921875,59541.375,69784.40625,61773.25390625,70711.7890625,81522.5,0,0,null,226,"potential bp",null,null,1717]
[172.071186633466,1284.39416503906,700913.5625,596853.125,681012.1875,617523.125,558242.25,567795,566043,568724.5625,579013.4375,599012.125,398262.4375,424683.53125,null,227,"bp",null,1,1718]
[143.974880515077,360.855549205433,0,174113.21875,195566.8125,246271.46875,257603.28125,253165.125,240923.6875,164739.46875,228821.90625,187526.5625,617808.0625,699316.375,null,228,"bp",null,1,1719]
[267.096934917769,726.925500488281,215318.625,108745.078125,255672.375,161320.4375,246872.015625,698662.75,187100.296875,313967.78125,148030.8125,192727,0,0,null,229,"bp",null,1,1720]
[718.590260050627,490.529251098632,0,678100.5625,0,0,0,0,0,636391.9375,534696.8125,697063.25,0,0,null,230,"bp",null,1,1721]
[154.003123416247,893.160003662109,217661.359375,228059.15625,693549.5,350391.03125,508710.4375,321547.125,264774.21875,354944.625,189031.171875,215740.515625,0,0,null,231,"bp",null,1,1722]
[376.232414012401,888.822564019097,0,290481.5625,428928.625,232697.140625,404126.21875,209215.28125,180937.140625,361396.46875,210796.65625,295630.71875,0,0,null,231,"potential bp",null,null,1723]
[103.06327794353,899.743672688802,168068.953125,210148.640625,260248.4375,181154.96875,175262.046875,155434.90625,206224.75,160377.203125,0,78801.96875,0,0,null,231,"fragment?",null,null,1724]
[223.120975023684,995.424072265625,570368.8125,461732.1875,621090.375,441732.375,687650.0625,406632.0625,564678.0625,421852.5625,480186.75,411334.125,450256.90625,436455.34375,null,232,"bp",null,1,1725]
[223.120972475866,978.168243408203,503647.84375,477845.65625,605627.125,437879.4375,687650.0625,466819.09375,618241.4375,421852.5625,598295.9375,440575.65625,450256.90625,443261.25,null,233,"bp",null,1,1726]
[944.722352915715,291.803198242187,370124.9375,121596.6875,273209.375,178147.34375,686435.875,149929.0625,266685.84375,102747.890625,116261.65625,138110.234375,0,0,null,234,"bp",null,1,1727]
[198.162055857586,587.638249715169,394900.84375,447138.5,531224.8125,453291.21875,412225.5,494338.71875,482489.96875,445851.59375,470968.4375,598740.125,683378.5,640781.625,null,235,"bp",null,1,1728]
[115.063303223054,953.974838256835,652658.5,636796.6875,638868.5,642114.625,526524.5625,575836.8125,631739.1875,677112.0625,537371.625,606186.625,165278.28125,138612.03125,null,236,"bp",null,1,1729]
[230.163216383389,670.272991943359,287400.3125,431502.4375,670785.75,572765.5,457985.53125,462763.15625,350532.90625,492203.625,366334.6875,442929.03125,0,0,null,237,"bp",null,1,1730]
[220.162549423073,921.546664767795,212584.390625,300244.53125,473874.90625,369047.78125,556516.125,250419.421875,227169.28125,667105.4375,241904.84375,0,0,0,null,238,"bp",null,1,1731]
[923.698361807539,300.210501098632,183680.953125,416641.78125,483085.09375,473500.25,291645.625,430579.34375,665420.3125,504756.4375,224217.71875,212733.15625,0,0,null,239,"bp",null,1,1732]
[324.105847904128,855.528393554687,476337.125,531821.375,455040.46875,663807.75,429839.90625,541347.5625,568458.75,459274.28125,628561.75,495450.09375,0,0,null,240,"bp",null,1,1733]
[197.090045971667,856.239196777343,320346.5625,247697.84375,242682.546875,262835.46875,212428.109375,270294.5625,264138.09375,168859.453125,250765.765625,324532.03125,0,0,null,240,"fragment?",null,null,1734]
[162.052857631781,856.242498779296,234364.296875,172396.03125,175581.78125,235602.515625,168289.34375,220143.359375,220075.5,173154.21875,225963.515625,184077.890625,0,0,null,240,"hexose-H2O",null,null,1735]
[216.111123763394,770.22300415039,509414.71875,489378.90625,530659.8125,211872.203125,212778.09375,220997.203125,592515.5,496316.78125,663632.25,345176.65625,0,0,null,241,"bp",null,1,1736]
[387.24699517523,440.146139962332,237711.4375,354852.3125,0,117315.8359375,86588.3125,0,82943.90625,659428.0625,115752.8515625,0,0,0,null,242,"bp",null,1,1737]
[282.925313915712,2330.20251464843,534851.5625,422164.78125,652115.625,386532.03125,616457,341890,525264.5625,326062.875,472392.84375,250238.078125,224482.09375,257818.109375,null,243,"bp",null,1,1738]
[198.162032043621,757.900329589843,453868.5,454768.09375,448624.9375,422696.125,476324.96875,466477.8125,400668.625,460211.03125,385112,630442.375,646159.6875,555854.6875,null,244,"bp",null,1,1739]
[516.894863683391,915.722141810825,0,306544.75,136857.140625,0,227178.078125,151749.21875,0,635708.375,187589.671875,136418.3125,0,0,null,245,"bp",null,1,1740]
[278.152128276148,290.913749694824,451236.4375,315384.5,633091.4375,480083.53125,500129.40625,403039.90625,459939.84375,418444.5,399664.8125,371835.75,238676.5625,227638.75,"CONTAMINANTDB_0098",246,"bp",null,1,1741]
[387.280769168189,287.568664550781,187937.09375,271186.3125,527655.5,148753.546875,227361.921875,125443.546875,169344.28125,264616.9375,85976.890625,0,0,0,null,246,"potential bp",null,null,1742]
[660.520698585859,372.416702270507,630928.125,611247.875,453013.90625,556903,214818.015625,261895.46875,415240.59375,473746.71875,229726.5,402750.34375,0,0,null,247,"bp",null,1,1743]
[255.07784751065,1037.26298828125,125466.3203125,345865.6875,624429.6875,539922.9375,536967.75,604455,397509.84375,525990.5,291473.21875,289549.71875,0,0,null,248,"bp",null,1,1744]
[256.081181773591,1036.31110297309,0,30060.05078125,43326.21484375,47739.21484375,39005.015625,55618.65625,37072.6484375,43553.1796875,24528.904296875,23796.6328125,0,0,null,248,"bp|C13 isotope #1",null,null,1745]
[501.064985274781,1040.74001464843,0,0,39622.42578125,29734.7109375,35839.08984375,30389.5546875,0,33754.796875,0,0,0,0,null,248,"potential bp",null,null,1746]
[347.062252023378,1036.13167317708,0,0,13205.1240234375,20290.236328125,16166.439453125,31869.54296875,15446.349609375,19359.4921875,0,0,0,0,null,248,"potential bp",null,null,1747]
[1141.75666729231,317.044598388671,168537.90625,278410.34375,332923.65625,204529.921875,572359.1875,386617.21875,286594.8125,352776.4375,617408.9375,327917.71875,0,0,null,249,"bp",null,1,1748]
[1142.75986446502,316.61480102539,161035.390625,167205.140625,200882.265625,154453.15625,428599.53125,298004.375,220942.5,283535.90625,417128.15625,248004.96875,0,0,null,249,"hydrogen",null,null,1749]
[1143.76849034824,319.328002929687,84850.03125,121860.8203125,121778.015625,90191.5546875,299742.21875,201693.078125,119805.015625,144796.359375,318711.5,152064.796875,0,0,null,249,"double bond",null,null,1750]
[143.974880662923,551.573750813802,590523.0625,526771.5,562641.3125,573157.375,590642.8125,546773.6875,537496.9375,505293.75,573655.5,478574.90625,554348.625,615999.625,null,250,"bp",null,1,1751]
[145.973084841741,553.359166463216,265750.21875,210478.828125,270928.3125,237965.984375,251708.015625,283495.46875,240099.921875,240265.59375,279419.8125,237129.890625,241557.875,285675.5,null,250,"potential bp",null,null,1752]
[343.220801024432,436.505241394042,289884.84375,451945,0,0,0,0,0,607286.125,115640.2265625,0,0,0,null,251,"bp",null,1,1753]
[727.55180843865,2593.90747070312,390488.28125,502871.75,554882.5,524471.3125,603979.375,563666.3125,573185.5625,571303.25,524035.625,515036.78125,251097.078125,107943.3515625,null,252,"bp",null,1,1754]
[833.593516523016,2594.21799316406,110556.9921875,263901.59375,279011.46875,279870.9375,266451.75,255733.515625,293828.4375,315494.40625,286600.1875,176902.125,0,0,null,252,"835.61-H2",null,null,1755]
[728.55512551287,2596.59361683238,186115.578125,207954.640625,264157.9375,249403.109375,263817.59375,271846.65625,309236.09375,252608.65625,224912.265625,247971.15625,113945.9296875,0,null,252,"bp|C13 isotope #1",null,null,1756]
[835.609192125231,2592.93400878906,75919.8046875,181777.234375,213746.34375,212363.578125,207712.921875,260119.34375,226932.75,255406.265625,233482.84375,156266.390625,0,0,null,252,"837.62-H2",null,null,1757]
[729.567930823289,2597.37000621448,160888.875,200774.359375,248352.96875,214474.515625,228721.25,259518.984375,227008.21875,235836.34375,250897.5,202022.90625,74192.296875,0,null,252,"double bond",null,null,1758]
[785.593855718639,2594.79104003906,45545.93359375,181953.84375,228188.8125,227762.625,228141.71875,223317.546875,177359.3125,199932.96875,148545.4375,137832.796875,0,0,null,252,"acetone condensation",null,null,1759]
[769.59860154523,2594.16997612847,0,155895.828125,163399.265625,134769.0625,142395.296875,148018,155266.140625,199691.609375,185432.203125,146653.640625,0,0,null,252,"propylation",null,null,1760]
[879.583608647704,2597.50090997869,69165.78125,136303.171875,160184.28125,167888.71875,183185.546875,162705.859375,132712.5625,198923.9375,128738.25,131521.53125,78363.4609375,0,null,252,"potential bp",null,null,1761]
[837.624671020271,2595.64697265625,80524.4375,181102.03125,161187.09375,170437.0625,156610.75,167178.171875,168828.84375,196210.96875,181780.734375,158969.546875,0,0,null,252,"835.61+H2",null,null,1762]
[773.557489167921,2599.18816583806,119266.15625,140435.640625,181754.859375,169402.796875,160131.5,172530.5625,185102.84375,173496.71875,163199.3125,193775.59375,70478.78125,0,null,252,"formic acid",null,null,1763]
[829.561682252241,2591.62887912326,0,92273.703125,148821.9375,187641.15625,114635.0703125,117661.359375,109505.859375,143874.203125,112685.3046875,52857.80078125,0,0,null,252,"potential bp",null,null,1764]
[931.61535748994,2601.64301757812,83069.6875,165878.328125,157155.1875,165019.21875,125044.59375,120050.5546875,144778.703125,169390.796875,164601.109375,148124.078125,0,0,null,252,"potential bp",null,null,1765]
[89.9693276569828,1356.52166748046,585495.75,564303.5,480592.65625,533952.8125,553811,506989.5625,601827.8125,560445.125,573946.625,363466.78125,482012.6875,494049.6875,null,253,"bp",null,1,1766]
[744.550164268249,346.318499755859,365402.21875,485714.625,394116.5625,456154.9375,423467.59375,436347.21875,502690.03125,600538.0625,362312.03125,390537.1875,0,0,null,254,"bp",null,1,1767]
[205.077379520111,639.562799072265,237937.8125,265761.9375,254730.4375,169233.828125,273486.125,183218.53125,275563.03125,595897.6875,238153.234375,88907.953125,0,0,null,255,"bp",null,1,1768]
[89.9693287633216,2122.09584554036,443706.28125,489483.28125,461321.71875,494216.96875,472011.5,493078.21875,513256.4375,478946.34375,492198,533635.5,518913.3125,574459.5,null,256,"bp",null,1,1769]
[172.071183039532,1074.74083455403,565124.25,390011,430983.0625,377754.8125,389974.96875,356367.625,395147.78125,378766.375,385035.3125,404130.4375,458090.21875,493472.0625,null,257,"bp",null,1,1770]
[124.978947126453,1076.59249877929,111392.2734375,18257.470703125,16970.193359375,19061.287109375,17807.599609375,19471.109375,21318.537109375,18678.111328125,16524.123046875,14656.9462890625,21340.1640625,27525.392578125,null,257,"fragment?",null,null,1771]
[146.250355213443,994.488128662109,181390.078125,166633.078125,0,206320.078125,233943.90625,155903.40625,0,292048.09375,431175.1875,542800.125,0,0,null,258,"bp",null,1,1772]
[261.230563017218,561.142550998263,0,399154.5625,233590.6875,401726.15625,391916.65625,481616.03125,539027.1875,347402.25,484368.65625,404557.375,0,0,null,259,"bp",null,1,1773]
[273.266966034281,558.72339477539,86647.4765625,232631.8125,110637.2265625,174287.40625,154596.25,168115.375,178512.46875,180800.984375,223225.015625,125048.5859375,0,0,null,259,"potential bp",null,null,1774]
[305.256685053553,562.739120483398,0,162998.09375,0,111997.2578125,91354.515625,99068.125,186221.328125,119906.796875,120664.828125,113268.9453125,0,0,null,259,"potential bp",null,null,1775]
[732.605942950631,484.932852608817,0,533618.875,0,322866.9375,0,370757.21875,484549.5,486884.4375,380715.65625,448471,0,0,null,260,"bp",null,1,1776]
[714.566658967729,490.141218397352,0,140752.21875,132981.96875,104387.46875,92229.6640625,105403.21875,137961.1875,155220.28125,121090.03125,136240.71875,0,0,null,260,"fragment?",null,null,1777]
[383.082235178415,842.414404296875,184825.25,201746.46875,488720.5625,528194.625,198280.265625,508310.25,369405.84375,484874.75,183901.046875,169710.75,0,0,null,261,"bp",null,1,1778]
[436.186225863382,292.986107720269,384111.375,0,492548.65625,314457.40625,441087.15625,359401.8125,516639.90625,119551.859375,527586.6875,357419.75,0,0,null,262,"bp",null,1,1779]
[749.400047361072,293.220300292968,435112.34375,117007.1953125,257670.5,292926.6875,303410.125,228658.359375,391366,99005.7890625,311595.15625,459557.9375,0,0,null,262,"potential bp",null,null,1780]
[452.160346617185,293.143110487196,121926.5390625,134188.703125,194382.3125,154633.859375,220222.546875,182304.796875,177226.328125,0,235299.65625,148473.921875,0,0,null,262,"salt (Na<>K)",null,null,1781]
[335.319019311002,291.399556477864,0,425489.15625,98572.5859375,259577.125,166625.984375,147285.984375,106242.9609375,228691.984375,396461.28125,525484,0,0,null,263,"bp",null,1,1782]
[353.329471577026,290.310836791992,0,164932.296875,132994.40625,145475.5625,0,104195.53125,0,0,152812.9375,179716.53125,0,0,null,263,"plus h2o",null,null,1783]
[691.571870954032,486.964219835069,0,226412.4375,515317.625,430149.8125,450342.65625,364620.53125,306938.46875,286189.59375,233888.40625,194402.40625,0,0,null,264,"bp",null,1,1784]
[317.293093722451,537.725128173828,0,343745.375,0,172379.640625,102929.8828125,515232.9375,463885.5,213410.078125,270390.53125,273167.875,0,0,null,265,"bp",null,1,1785]
[602.527618883894,279.799505615234,209293.375,488958.1875,263929.5,285570.84375,187352.9375,253124.40625,217985.890625,514547,229946.421875,279292.34375,0,0,null,266,"bp",null,1,1786]
[774.541025040947,272.790698242187,132358.71875,178384.46875,202216.015625,179694.59375,141143.609375,184667.953125,154950.890625,239876.609375,131214.296875,154290.234375,0,0,null,266,"potential bp",null,null,1787]
[652.543879004731,278.510598754882,102254.7734375,181315.265625,129597.5,139617.5625,107048.9296875,115665.859375,139395.71875,231928.5625,128486.7578125,160535.546875,0,0,null,266,"potential bp",null,null,1788]
[687.484074573792,324.609298706054,504346.75,417974.625,224253.0625,216882.96875,156715.875,232410.21875,395955.46875,514061.84375,323669,390487.875,0,0,null,267,"bp",null,1,1789]
[688.48744689822,324.517222086588,205653.03125,166646.546875,100107.359375,103702.3828125,0,123132.515625,162358.953125,183681.625,134293.609375,167239.796875,0,0,null,267,"bp|C13 isotope #1",null,null,1790]
[262.98866314586,1500.05400390625,508835.28125,107764.1875,82059.7578125,99886.7578125,96716.40625,74932.6796875,92678.546875,108657.828125,91920.1640625,91699.0390625,0,0,null,268,"bp",null,1,1791]
[862.557354584607,280.087704467773,222250.671875,261967.96875,239829.34375,325224.46875,261185.03125,314721.71875,322020.5625,351402.46875,257062.484375,503697.125,0,0,null,269,"bp",null,1,1792]
[879.58374122247,275.083599853515,250983.75,250286.875,260466.484375,275992.71875,302260.34375,308550.40625,310031.0625,264338.125,258204.015625,462043.125,0,0,null,269,"2M+NH3",null,null,1793]
[929.599197302309,274.512496948242,329545.375,314311.375,370234,324858.9375,329076.90625,254300.828125,368841.59375,343218.96875,363612.71875,435454.65625,0,0,null,269,"927.58+H2",null,null,1794]
[931.614437874046,271.363098144531,175693.859375,217663.3125,197488.5625,221524.96875,207554.984375,212137.375,267898.8125,210553.96875,263805.34375,357870.375,0,0,null,269,"929.60+H2",null,null,1795]
[927.583871936392,273.796798706054,222104.90625,239594.1875,309767.6875,259211.03125,277225.59375,238247.46875,278695.5625,224921.375,193576,300554.71875,0,0,null,269,"929.60-H2",null,null,1796]
[930.602947275136,272.651998901367,167995.78125,174616.984375,157536.984375,156896.328125,180449.5,144577.109375,201731.453125,158125.390625,178662,278097.40625,0,0,null,269,"927.58+H2|C13 isotope #1",null,null,1797]
[910.557449243512,276.943200683593,166439.6875,190560.046875,187490.734375,249175.9375,200739.9375,227208.734375,260738.484375,210375.140625,167538.359375,250594.75,0,0,null,269,"potential bp",null,null,1798]
[913.57630472716,277.659097290039,114658.328125,155000.609375,133923.953125,165174.703125,147861.078125,150146.34375,168253.8125,164744.671875,166435.375,248002.46875,0,0,null,269,"potential bp",null,null,1799]
[863.560782086397,275.084796142578,65700.3125,129516.1953125,115204.515625,143733.28125,144232.1875,131347.875,167779.140625,134384,137402.5,223550.4375,0,0,null,269,"bp|C13 isotope #1",null,null,1800]
[880.587521417748,274.797998046875,115196.7109375,142802.078125,142878.34375,137222.3125,164012.421875,176337.59375,163596.703125,163034.65625,136463.265625,202195.34375,0,0,null,269,"2M+NH3|C13 isotope #1",null,null,1801]
[149.105224634951,961.98974609375,288407.53125,232227.875,159258,161735.234375,215391.5,255562.546875,195077.015625,147610.875,359108.4375,500408.34375,168694.40625,171717.453125,null,270,"bp",null,1,1802]
[131.088921861626,746.72310180664,492641.3125,441339.03125,410232.09375,499315.5625,286624.21875,320019.03125,413276.5625,395395.25,429310.28125,376319.3125,0,0,null,271,"bp",null,1,1803]
[267.256411979068,305.059701538085,498621.0625,252830.875,217041.59375,221570.609375,268266.1875,169872.296875,319804.46875,180917.390625,261280.578125,218446.90625,0,0,null,272,"bp",null,1,1804]
[269.272083607941,303.775299072265,298510.65625,214573.046875,190841.40625,222130.546875,245983.75,152194.8125,264560.34375,235114.75,214043.5,165859.203125,0,0,null,272,"double bond",null,null,1805]
[145.973079751881,623.483830769856,497838.65625,318531.40625,294069.25,309939.75,324071.375,315454.78125,301148.5,294888.03125,289788.125,289293.78125,303255.90625,348249.03125,null,273,"bp",null,1,1806]
[149.047687774692,625.131097412109,390960.21875,429653.5,470121.6875,312066.75,490107.71875,326476.5625,374159.65625,389380.28125,372272.375,497485.6875,0,0,null,274,"bp",null,1,1807]
[159.125935591471,625.846112060546,293427.875,295672.09375,495634.6875,391187.96875,389390.21875,415571,380184.4375,313948.96875,289335.09375,367921.25,0,0,null,274,"potential bp",null,null,1808]
[241.918311800261,1199.99666341145,457233.4375,476982.5,496398.40625,466116.71875,488259.84375,442465.46875,484195.21875,451922.6875,435660.5625,429918.65625,255640.5,251667.9375,null,275,"bp",null,1,1809]
[215.915546605694,1197.95416259765,189716.875,236491.609375,215363.0625,220725.40625,219831.1875,206728.640625,217520.796875,219602,229915.421875,231089.03125,87673.1171875,79598.234375,null,275,"fragment?",null,null,1810]
[267.95492767958,1195.91166178385,87795.921875,201682.21875,154560.171875,175528.1875,139624.53125,156280.8125,169963.515625,201752.703125,173996.578125,172145.5625,46755.3203125,35233.93359375,null,275,"269.97-H2",null,null,1811]
[269.970585030906,1198.07582600911,85761.9140625,88441.53125,81931.4453125,78372.7734375,83509.6015625,79421.390625,91271.8984375,84665.9375,91145.328125,73106.8125,31388.4140625,40559.78125,null,275,"267.95+H2",null,null,1812]
[147.928004367412,1203.6516825358,76910.1640625,77329.1796875,76668.09375,86274.59375,79630.171875,75632.890625,77985.5546875,81439.2109375,83518.375,74141.2265625,50733.80859375,49346.86328125,null,275,"fragment?",null,null,1813]
[217.91259379968,1196.51583862304,63797.8515625,73569.8046875,65056.2109375,72442.671875,68915.7890625,71614.75,75066.1328125,70735.3984375,63784.1953125,71610.0078125,28466.951171875,25332.6953125,null,275,"fragment?|S34 isotope #1",null,null,1814]
[283.903047380275,1195.77998860677,53508.29296875,59268.83203125,58701.140625,63046.59765625,71426.515625,58368.90625,66858.21875,61349.078125,60366.3828125,67840.484375,21660.822265625,18608.06640625,null,275,"potential bp",null,null,1815]
[519.332640793628,545.898227267795,0,350053.53125,495981.6875,470814.875,305986.5,377946.53125,342632.3125,329625.84375,323224.3125,277695.15625,0,0,null,276,"bp",null,1,1816]
[520.336534972061,547.008449978298,0,87836.6875,130750.6875,131805.703125,91331.8828125,111921.109375,103664.2890625,88269.0703125,102890.9609375,76051.4296875,0,0,null,276,"bp|C13 isotope #1",null,null,1817]
[279.084921113111,1148.37099609375,494010.9375,266937.125,362198.78125,174445.046875,174151.234375,120789.6328125,253879.609375,199601.203125,163820.15625,194752.015625,0,0,null,277,"bp",null,1,1818]
[157.956792539688,1301.98501586914,330553.40625,336476.59375,346021.5625,373054.53125,324855.34375,311093.65625,347523.65625,309499.875,356965.75,392438.53125,443717.34375,489516.375,null,278,"bp",null,1,1819]
[345.893635831418,2375.37583414713,253645.015625,225032.4375,252596.09375,294305.0625,223353.6875,290685.3125,281349.03125,287681.21875,488571.8125,420600.03125,322776.59375,300142.125,null,279,"bp",null,1,1820]
[158.960102343989,1182.61748250325,356024.21875,316146.25,412696.4375,483356.5,306736.375,324658.5,312946.71875,286526.25,90247.3203125,85335.140625,45559.8828125,45960.109375,null,280,"bp",null,1,1821]
[143.974879523012,948.038833618164,123838.921875,368318.46875,469322.8125,332703.34375,481327.96875,315732.03125,430549.3125,324885.21875,434973.0625,287447.34375,288147.6875,328287.84375,null,281,"bp",null,1,1822]
[145.97309664929,953.515920003255,31848.302734375,164230.4375,170654.46875,177559.359375,216833.890625,138820.890625,184374.75,146308.390625,157153.203125,136897.765625,130810.0703125,165233.546875,null,281,"potential bp",null,null,1823]
[774.621353605003,442.626224093967,403760.71875,479953,361054.375,178153.265625,347362.5,271774.1875,258223.9375,204936.515625,0,194368.4375,0,0,null,282,"bp",null,1,1824]
[702.502917649057,444.344796752929,202008.9375,193228.765625,165879.734375,130825.1875,136720.453125,153070.03125,136596.375,137371.9375,124852.7734375,178566.515625,0,0,null,282,"fragment?",null,null,1825]
[89.0495986022785,922.532002766927,295522.25,470819.25,349744.84375,0,406996.0625,312575.71875,275845.71875,329863.28125,322419.5,341510.125,0,0,null,283,"bp",null,1,1826]
[947.794226867745,395.413995361328,190689.5625,180248.125,465622.5,332029.84375,382366.25,470372.90625,254268.203125,139617.515625,165878.984375,356253.65625,0,0,null,284,"bp",null,1,1827]
[949.809274396254,392.842105102539,158391.703125,154232,406370.03125,369892.3125,389913.03125,434676.46875,246797.515625,125879.34375,186838.40625,337806.5,0,0,null,284,"double bond",null,null,1828]
[899.794115707816,391.267901611328,120129.1875,119415.1328125,282765.5,332752.40625,305466.875,403099.21875,198452.28125,87484.6171875,118966.296875,248363.703125,0,0,null,284,"fragment?",null,null,1829]
[948.797595032484,400.712496948242,122185.75,112249.890625,315770.28125,217908.78125,274583.25,282219.625,158995.84375,110031.1484375,113825.0390625,233600.4375,0,0,null,284,"946.78+H2",null,null,1830]
[945.778563689862,400.855599975585,139710.1875,116061.4296875,310009.59375,192379.9375,266304.9375,298173.03125,152869.859375,120975.046875,110697.578125,223042.828125,0,0,null,284,"943.76+H2",null,null,1831]
[923.794096273052,393.129598999023,93703.4140625,88019.0234375,248595.1875,235740.65625,282681.15625,280975,172704.328125,79185.953125,87322.4375,219538.828125,0,0,null,284,"921.78+H2",null,null,1832]
[950.813376944624,392.839999389648,104510.8828125,101352.359375,263416.75,233260.59375,252809.34375,264550.71875,165634.78125,90168.984375,119886.9453125,232512.875,0,0,null,284,"952.83-H2",null,null,1833]
[900.797712781484,392.411401367187,76646.640625,74212.7109375,174013.5,211563.25,203056.546875,260353.71875,116754.109375,60468.2265625,97514.3046875,155872,0,0,null,284,"fragment?|C13 isotope #1",null,null,1834]
[921.778803410471,393.414797973632,89396.3671875,80735.8984375,239986.21875,239893.40625,247085.671875,255361.859375,105657.4140625,81781.2578125,80324.78125,164455.515625,0,0,null,284,"923.79-H2",null,null,1835]
[943.762985327721,388.29114641462,84953.90625,57142.00390625,220779.390625,145151.796875,167172.859375,205356.203125,0,0,0,103534.3359375,0,0,null,284,"945.78-H2",null,null,1836]
[898.782720664976,392.98469543457,82479.703125,70038.9296875,154652.609375,153710.5,144590.78125,207351.640625,95122.96875,61007.01171875,73201.0703125,163331.4375,0,0,null,284,"900.80-H2",null,null,1837]
[946.782292475387,388.553393554687,82184.4375,82232.1171875,204066.265625,180480.890625,201394.25,204968.46875,98900.40625,50908.40234375,69019.1328125,126711.6015625,0,0,null,284,"943.76+H2|C13 isotope #1",null,null,1838]
[952.828765126248,393.052778455946,66561.890625,83196.796875,181291.859375,171693.484375,162963.515625,177838.890625,111523.7890625,0,82701.59375,175100.71875,0,0,null,284,"950.81+H2",null,null,1839]
[999.824017651525,388.44455634223,79424.171875,61413.84375,172028.78125,115836.6328125,142095.0625,125312.3828125,79920.8046875,0,76072.984375,158380.140625,0,0,null,284,"potential bp",null,null,1840]
[973.808716938392,391.782854352678,0,0,142419.765625,95468.1484375,140230.53125,139914.171875,71152.4296875,0,82466.0390625,105591.953125,0,0,null,284,"potential bp",null,null,1841]
[1193.81109176571,274.721550835503,467396.25,114560.484375,230601.28125,217354.5,250137.65625,182179.4375,317669.78125,0,254046.921875,239017.3125,0,0,null,285,"bp",null,1,1842]
[1194.81499844748,274.402662489149,344513.4375,100103.9375,156131.53125,158580.015625,201756.1875,134908.125,286784.53125,0,194223.21875,199726.796875,0,0,null,285,"hydrogen",null,null,1843]
[409.4647907634,2638.74501546223,387222.65625,397249.5625,427764.84375,404365.4375,410678.125,434994.03125,428250.5,462954.1875,405373.53125,426039,438359.53125,385643.875,null,286,"bp",null,1,1844]
[152.94122321741,2559.3891805013,437676.96875,402969.15625,401675.625,411599.59375,415950.1875,415475.1875,403155.75,453144.6875,411388.03125,405567.84375,458451.78125,437676.59375,null,287,"bp",null,1,1845]
[205.077387519438,675.845397949218,263970.09375,306925.59375,170012.59375,231965.6875,177867.328125,154483.984375,311652.8125,456637,236778.984375,168390.875,0,0,null,288,"bp",null,1,1846]
[145.110277093294,674.843603515625,192780.0625,253435.890625,149345.359375,149597.984375,130233.578125,162214.296875,187843.84375,216168.1875,189343.515625,199536.28125,0,0,null,288,"fragment?",null,null,1847]
[749.400099026335,281.958625793457,435112.34375,0,262917.53125,298141.90625,303410.125,228658.359375,391366,0,338970.40625,454839.84375,0,0,null,289,"bp",null,1,1848]
[308.158548792873,1804.24698486328,310475.375,257876.40625,337970.84375,451133.53125,188420.71875,423440.46875,332550.125,250695.5625,362701.78125,146842.921875,0,0,null,290,"bp",null,1,1849]
[290.147965647747,1803.23999023437,68902.34375,60838.7890625,91772.46875,101559.1875,33410.0234375,99059.703125,79031.8125,68731.4453125,97844.09375,38148.359375,0,0,null,290,"minus h2o",null,null,1850]
[89.9693267561172,1407.77749633789,397312.84375,445196.15625,306576.78125,410888.46875,368400.25,381591.25,389014.375,372541.71875,405552.65625,363466.78125,352840.90625,384089.3125,null,291,"bp",null,1,1851]
[925.773905644169,991.253287179129,0,0,365884.8125,389068.71875,0,306485.25,300147.15625,320336.625,292103.03125,440253.8125,0,0,null,292,"bp",null,1,1852]
[479.338024905401,548.267753601074,0,348449.9375,143522.25,142818.234375,0,115830.734375,335190.71875,435108.875,231793.859375,431313.53125,0,0,null,293,"bp",null,1,1853]
[480.341155161448,550.181747436523,0,86611.859375,0,0,0,0,86978.90625,127218.921875,0,116138.78125,0,0,null,293,"bp|C13 isotope #1",null,null,1854]
[166.005557598601,2241.5049641927,365898.0625,362214.84375,328220.25,366559.9375,335136.09375,365959.75,366741.5625,350533.53125,386620.3125,379849.6875,376626.78125,434618.5625,null,294,"bp",null,1,1855]
[195.147105220202,2242.95328776041,317716.9375,364808.125,357544.90625,392909.875,340428.65625,342622.4375,347416.125,355906.84375,344079.53125,327053.5,384401.65625,400621.96875,null,294,"potential bp",null,null,1856]
[124.978953216209,2246.79998779296,182653.140625,166957.84375,175074.03125,177835.296875,175802.03125,191298.03125,173452.21875,173887.6875,177336.625,175212.421875,199094.59375,234284.015625,null,294,"2M+ACN+H",null,null,1857]
[117.078940491924,775.600575764974,226758.171875,386424.5625,429270.09375,390093.15625,353937.09375,434158.15625,372954.4375,358253.8125,303430.40625,390429.90625,294508.1875,287143.15625,null,295,"bp",null,1,1858]
[415.366285921332,2593.54748535156,291525.78125,305446.5,362359.46875,340301.34375,282390.5625,338933,222842.796875,342088.59375,325928.46875,323126.34375,433925.28125,432660.78125,null,296,"bp",null,1,1859]
[435.334968549886,2595.21417236328,222631,229172.53125,238054.46875,223594.359375,237213.53125,294370.46875,231457.96875,278281.78125,250950.875,247646.984375,309531.6875,332259.25,null,296,"potential bp",null,null,1860]
[1113.73740286478,322.278751373291,80203.0078125,0,306843.75,228665,294017.03125,243667.8125,432966.03125,0,189580.21875,112628.6328125,0,0,null,297,"bp",null,1,1861]
[1114.74164173634,318.977573939732,0,0,231934.03125,148657.9375,192113.890625,176519.375,323507.1875,0,132909.78125,83777.359375,0,0,null,297,"hydrogen",null,null,1862]
[201.297852097661,860.891714913504,269726.4375,211744.859375,99294,301806.46875,0,398604.8125,431589.375,188907.859375,0,0,0,0,null,298,"bp",null,1,1863]
[201.048156869331,861.789599609375,163526.953125,113011.8125,0,203157.28125,0,290278.53125,250128.84375,0,0,0,0,0,null,298,"fragment?",null,null,1864]
[683.24861844839,1053.62799072265,80380.1640625,285151.78125,353550.1875,260761.125,310728.90625,275373.40625,239738.0625,430814.03125,253970.515625,279613.4375,0,0,null,299,"bp",null,1,1865]
[684.251934233072,1053.47600097656,25371.060546875,83770.09375,97706.734375,72271.8515625,87336.703125,77305.875,72978.203125,116409.671875,70825.0703125,81495.40625,0,0,null,299,"bp|C13 isotope #1",null,null,1866]
[685.253969514783,1052.99777560763,0,23963.423828125,32582.90234375,17807.076171875,22038.16796875,18601.42578125,17367.3125,31092.44921875,24291.65234375,22816.61328125,0,0,null,299,"bp|C13 isotope #2",null,null,1867]
[504.16920957021,1052.42375183105,0,24159.9140625,27885.494140625,16767.3828125,21976.728515625,22037.134765625,0,26660.470703125,20221.330078125,26901.931640625,0,0,null,299,"fragment?",null,null,1868]
[243.183692095585,288.386853899274,428878.21875,188605.203125,202784.859375,205623.828125,124690.609375,0,0,0,218635.71875,370340.03125,0,0,null,300,"bp",null,1,1869]
[227.188662536221,294.09233601888,269854.59375,200588.71875,156296.875,181178.078125,0,0,0,0,213291.453125,366692.40625,0,0,null,300,"oxidation/reduction",null,null,1870]
[985.688506859017,1114.44444444444,0,305578.4375,428732.3125,311498.4375,293556.3125,283536.1875,386616.0625,323566.1875,245751.78125,307848.875,0,0,null,301,"bp",null,1,1871]
[1121.66342518835,1114.89874267578,0,0,289538.375,291099.625,272135.21875,275016.125,299502.5625,273464.125,237608.375,277535.9375,0,0,null,301,"potential bp",null,null,1872]
[1189.65062885421,1115.08123779296,0,0,248117.796875,241612.78125,204016.40625,213956.984375,261422.984375,195199.25,212374.515625,214020.515625,0,0,null,301,"potential bp",null,null,1873]
[787.537343326535,424.929901123046,214960.3125,194271.71875,335321.8125,324061.75,345169.59375,248616.390625,197399.484375,384678.75,279893.96875,425371.34375,0,0,null,302,"bp",null,1,1874]
[788.540613480174,423.925094604492,102668.6953125,108614.1875,165163.609375,122391.9453125,167678.671875,115021.3515625,103666.515625,165620.25,116407.5859375,186223.984375,0,0,null,302,"bp|C13 isotope #1",null,null,1875]
[853.577149234831,423.460835774739,159608.125,140113.109375,162441.40625,181506.5625,167109.515625,150819.390625,145968.28125,141616.5625,163478.234375,138231.09375,72898.25,77172.8046875,null,302,"potential bp",null,null,1876]
[143.974880356688,802.961675008138,342255.3125,346334.40625,373178.15625,301003.46875,347790.0625,327548.4375,317686.75,322923.8125,316361.46875,349900.71875,381130.3125,423827.46875,null,303,"bp",null,1,1877]
[327.132000514562,557.615668402777,148098.515625,149383.75,167298.90625,393500.625,112656.453125,413556.65625,253285.40625,160854.046875,302054.09375,0,0,0,null,304,"bp",null,1,1878]
[861.792115502722,1119.87285505022,0,0,287266.34375,376746.75,411597.625,255708.953125,318779.34375,324273.03125,304108.28125,0,0,0,null,305,"bp",null,1,1879]
[785.593736969624,813.187200927734,128887.7890625,251406.15625,323392.28125,410359.46875,360927.28125,361692.8125,267978.40625,285453.46875,273273.21875,240240.125,0,0,null,306,"bp",null,1,1880]
[233.199224995313,584.439663357204,0,265940.28125,296883.8125,260269.09375,409151.15625,338036,324647.5,268336.4375,357086.90625,321128.5625,0,0,null,307,"bp",null,1,1881]
[93.0578067739725,592.518259684244,59159.078125,100064.3515625,121223.3515625,126409.671875,129235.9609375,144845.765625,154062.8125,53455.171875,162111.453125,112912.0546875,65085.4921875,58171.5859375,null,307,"fragment?",null,null,1882]
[281.478332362514,293.263859340122,282634.71875,233071.25,0,0,0,195484.890625,268302.6875,402201,176074.875,106245.9921875,0,0,null,308,"bp",null,1,1883]
[281.065940714428,293.241568429129,190329.953125,164274.375,0,0,79921.6484375,129249.890625,243069.25,280679.875,144078.078125,0,0,0,null,308,"fragment?",null,null,1884]
[223.12099507619,1103.14333089192,401894.5625,238023.34375,259091.140625,256165.84375,311642.46875,268715.3125,251939.421875,213756.046875,244993.421875,244803.359375,287624.6875,298901.40625,null,309,"bp",null,1,1885]
[390.27724166328,837.600168863932,0,362135.0625,0,326176.59375,363231.25,0,401636.09375,369597.4375,381449.21875,0,0,0,"CONTAMINANTDB_0148",310,"bp",null,1,1886]
[415.366246333303,2581.40334065755,175817.203125,254033.390625,169652.40625,294318.46875,174545.21875,327287.03125,222842.796875,342088.59375,253164.0625,292592.375,353274.5625,399114.5,null,311,"bp",null,1,1887]
[172.071195266686,2355.13083902994,312573.9375,352625.75,314291.0625,332468.125,349810,344102.125,342814.9375,315816,352563.40625,297607.75,341744.25,395909.71875,null,312,"bp",null,1,1888]
[308.862558821469,2346.25667317708,298955.90625,243010.59375,218806.25,254032.9375,230911.453125,246504.15625,236865.875,231505.578125,250352.796875,248917.359375,301301.9375,227926.4375,null,312,"potential bp",null,null,1889]
[149.948897327906,2347.09749348958,199645.234375,164980.453125,179766.796875,160280.640625,158859.3125,189763.6875,158710.359375,167476.546875,157349.8125,170321.25,183530.125,203388.90625,null,312,"fragment?",null,null,1890]
[111.079607933581,909.084340413411,330047.21875,335092.03125,370891.375,330814.1875,308122.46875,323662.59375,348236.25,395754.40625,359381.53125,344531.125,209486.734375,249125.09375,null,313,"bp",null,1,1891]
[879.583667500073,418.762103271484,135627.71875,133088.484375,258467.40625,117141.015625,134893.0625,99800.671875,109857.546875,279473.15625,255808.640625,395636.125,0,0,null,314,"bp",null,1,1892]
[863.561431584197,421.663781060112,58832.30078125,50973.046875,93398.390625,0,60924.6484375,58951.796875,50687.12109375,147274.5625,169355.96875,166835.15625,0,0,null,314,"fragment?",null,null,1893]
[136.154766617455,572.195007324218,330337.96875,303885.125,0,337824.625,0,247292.25,306791.6875,293535.0625,394554.09375,352906.875,0,0,null,315,"bp",null,1,1894]
[133.072113138292,657.160339355468,299663.53125,0,392823.28125,75711.671875,359375.25,132773.4375,114310.75,69701.8671875,159318.296875,316963.03125,0,0,null,316,"bp",null,1,1895]
[113.05886774204,917.385803222656,215220.78125,309619.375,385690.40625,325705.0625,303584.25,293990.625,261973.703125,384513.0625,278133.78125,260035.625,0,0,null,317,"bp",null,1,1896]
[584.367415012414,915.94187927246,0,155277.625,326160.71875,123294.0078125,305736,202085.875,220405.203125,352617.625,232505.734375,0,0,0,null,317,"potential bp",null,null,1897]
[244.178858301588,633.418798828125,147292.03125,223343.703125,380840.5,296233.5625,276908,341406.3125,243073.796875,280338.90625,178265.40625,276035.4375,0,0,null,318,"bp",null,1,1898]
[827.798757113202,1121.1612701416,218096.921875,0,0,273872.625,380499.65625,309823.21875,209669.171875,273062.625,281370.6875,210505.84375,0,0,null,319,"bp",null,1,1899]
[149.184485270489,785.572662353515,0,165390.28125,321963.65625,0,297451.125,0,0,339039.84375,377926.75,237079.78125,0,0,null,320,"bp",null,1,1900]
[146.161245299855,1259.19201660156,0,169718.4375,0,103642.703125,246712.890625,258797.71875,376778.5625,317761.84375,172914.046875,162788.765625,352447.0625,255495.625,null,321,"bp",null,1,1901]
[431.273216642555,446.671574183872,146817.078125,203760.171875,0,100175.3359375,64178.37890625,0,70472.0078125,374939.8125,78424.4296875,0,0,0,null,322,"bp",null,1,1902]
[257.282984375834,1095.24799804687,338169.125,370591.46875,0,91071.4609375,0,82871.4765625,352335.15625,0,0,0,0,0,null,323,"bp",null,1,1903]
[257.222402136035,1100.19665527343,38496.546875,50153.8984375,0,0,0,0,37926.51171875,0,0,0,0,0,null,323,"centroid artefact",null,null,1904]
[536.7275236655,1100.73999023437,40262.95703125,40573.55078125,0,0,0,0,0,0,0,0,0,0,null,323,"potential bp",null,null,1905]
[119.115387521259,941.639122009277,0,369589.9375,201408.71875,259287.21875,0,161010.25,312880.25,265561.25,126390.390625,351824.375,0,0,null,324,"bp",null,1,1906]
[119.001048648467,941.764569963727,0,209561.828125,115804.65625,145365.234375,0,112433.984375,164760,145981.453125,0,164033.328125,0,0,null,324,"fragment?",null,null,1907]
[103.053501723715,937.366500854492,71544.015625,137585.140625,137094.546875,182993.203125,0,128001.625,169657.53125,119309.6171875,0,121214.828125,0,0,null,324,"fragment?",null,null,1908]
[131.087741898082,756.318779839409,239262.828125,315784.625,210124.53125,263146.59375,221734.5,367921.46875,249477.765625,250586.125,199381.9375,0,0,0,null,325,"bp",null,1,1909]
[305.949663882358,2280.46639737215,350430.75,336537.40625,361816.3125,353304.40625,307774.09375,337593.875,366891.84375,332034.25,337732.3125,346229.46875,0,62915.95703125,null,326,"bp",null,1,1910]
[422.842812156367,2283.75085449218,212767.828125,232004.625,219782.8125,176179.03125,180818.734375,190306.203125,177403.328125,191086.1875,203063.859375,200063.359375,43676.5859375,58553.4609375,null,326,"potential bp|N15 isotope #1",null,null,1911]
[263.926246441305,2279.93601074218,162945.53125,198556.109375,198357.03125,176280.796875,188265.234375,189463.015625,191818.078125,188753.5,194295.125,193264.265625,0,0,null,326,"fragment?",null,null,1912]
[263.926231820732,2280.93999023437,153715.21875,165744.984375,195937.84375,176280.796875,188265.234375,189463.015625,191818.078125,188753.5,194295.125,193264.265625,0,0,null,326,"fragment?",null,null,1913]
[421.846314197351,2281.226953125,135047.90625,94935.1484375,118864.40625,81238.609375,108873.609375,110454.859375,100818.09375,79648.734375,103950.9609375,97797.8046875,0,0,null,326,"potential bp",null,null,1914]
[268.918922579868,2283.52199707031,96136.359375,120964.984375,89034.78125,83279.65625,79267.6484375,101572.1640625,105342.484375,89823.453125,105701.5703125,100626.1796875,0,0,null,326,"fragment?|N15 isotope #1",null,null,1915]
[280.936673292673,2282.80397949218,86288.15625,91050.4140625,116061.1484375,115107.59375,89400.5,90115.734375,84820.6796875,92938.59375,88053.828125,90115.9140625,0,0,null,326,"fragment?",null,null,1916]
[532.827620619793,2281.51298828125,78481.234375,91589.578125,95398.1171875,99273.515625,80893.1953125,89722.6796875,94682.2578125,116058.8359375,92377.4296875,97846.125,0,0,null,326,"potential bp|S34 isotope #1",null,null,1917]
[267.921879661516,2282.08603515625,104045.765625,103270.359375,89627.8671875,80032.171875,85626.1640625,79186.1875,96101.9921875,90894.2734375,74761.46875,89191.7109375,0,0,null,326,"fragment?",null,null,1918]
[306.950741582789,2282.37302246093,76674.09375,68471.3515625,69025.7578125,76918.0078125,74600.921875,81774.3515625,79603.9765625,81378.265625,93409.2421875,76644.8671875,0,0,null,326,"bp|C13 isotope #1",null,null,1919]
[149.486824169796,2281.80002441406,57127.55859375,78512.5703125,87567.953125,88564.3671875,66281.0546875,76083.46875,78167.15625,83164.828125,72616.9296875,93297.75,0,0,null,326,"fragment?",null,null,1920]
[530.830801860622,2280.93901367187,67716.5546875,77051.0703125,68661.171875,72925.484375,68805.4609375,68414.9765625,76074.1640625,52784.60546875,67134.9375,53789.875,0,0,null,326,"potential bp",null,null,1921]
[309.882026269204,2278.93200683593,32519.734375,74020.1953125,63392.25390625,75947.4296875,56372.77734375,66699.1484375,67563.28125,68398.921875,53667.1796875,59493.26171875,0,0,null,326,"potential bp",null,null,1922]
[828.550068215442,432.900861467633,364597.90625,0,178540.90625,0,187242.9375,223039.09375,147406.953125,0,164571.671875,244661.984375,0,0,null,327,"bp",null,1,1923]
[1173.67600524285,1116.66714913504,359652.71875,291634.25,0,0,318533.1875,325678.9375,331009.625,352466.9375,0,329019.21875,0,0,null,328,"bp",null,1,1924]
[781.725849511569,1115.27001953125,323914.96875,296345.125,0,253942.484375,268482.34375,215918.5,334416.9375,339143.90625,213869.265625,234136.03125,0,0,null,328,"fragment?",null,null,1925]
[394.870467686029,1116.23999023437,160023.5,110496.15625,0,102379.140625,131734.03125,114597.8046875,131270.3125,117607.03125,115261.296875,134440.234375,0,0,null,328,"fragment?",null,null,1926]
[895.786133674039,1120.12623596191,288756.5,301213.40625,358852.34375,235232.515625,242863.515625,346072.96875,0,0,255132.203125,230708.015625,0,0,null,329,"bp",null,1,1927]
[181.25214336253,835.319997151692,0,119876.4765625,0,0,358403.84375,267066.96875,0,126588.5,174578,115943.5390625,0,0,null,330,"bp",null,1,1928]
[180.895888187687,833.963598632812,0,0,105756.09375,0,244560.953125,166661.734375,0,0,119401.046875,86739.7734375,0,0,null,330,"fragment?",null,null,1929]
[745.585682834286,452.553497314453,340253.59375,357126.46875,0,0,0,0,0,0,0,0,0,0,null,331,"bp",null,1,1930]
[567.38009991364,340.785250345865,289582,181915.765625,219954.640625,250279.171875,262825.75,185785.203125,284822.1875,171842.8125,352909.5,232129.75,316196.5,326463.15625,null,332,"bp",null,1,1931]
[611.406313315641,342.895446777343,288765.59375,0,219792.15625,236770.234375,200205.171875,0,229736.0625,0,213169.46875,200653.21875,261102.0625,211004.5625,null,332,"potential bp",null,null,1932]
[897.602521835415,425.734499613444,275944.8125,145648.6875,265958.8125,351704.875,243774.65625,272545.8125,222008.984375,220061.953125,255719.484375,213571.125,56573.98828125,61775.1796875,null,333,"bp",null,1,1933]
[855.577642759445,608.127099609375,54521.1796875,104918.5625,350648.6875,267642.9375,331195.84375,278641.125,159381.546875,225751.09375,103049.25,86991.296875,0,0,null,334,"bp",null,1,1934]
[249.030850953688,604.07670375279,0,46371.15625,186522.34375,92792.4765625,170724.796875,117991.8125,112676.078125,62067.48828125,0,0,0,0,null,334,"fragment?",null,null,1935]
[858.596763708814,606.976875305175,0,56443.84765625,158547.421875,121237.0390625,154533.8125,112353.8203125,83741.328125,112979.5,0,59078.59765625,0,0,null,334,"potential bp",null,null,1936]
[803.546271938363,607.871627807617,0,61288.67578125,107822.2421875,126699.109375,107871.6328125,150988.46875,83185,86337.765625,0,48403.8984375,0,0,null,334,"fragment?",null,null,1937]
[73.0891426464589,866.438252766927,320256.75,340234.0625,312011.84375,313163.65625,281590.4375,292181.71875,349931.4375,314093,306599.375,346449.71875,202301.90625,195278.359375,null,335,"bp",null,1,1938]
[1053.67558426214,1114.89501953125,346677.875,305293.71875,0,0,0,0,299689.3125,327637.625,284943.875,312017.125,0,0,null,336,"bp",null,1,1939]
[146.076841702058,991.808430989583,93061.7578125,305072.78125,260488.390625,0,335817.6875,344700.5,248328.53125,340648.625,281759.40625,327958.21875,0,0,null,337,"bp",null,1,1940]
[1023.1539538792,991.480491638183,0,317276.5,300104.6875,0,304450.21875,310921.0625,205285.296875,258055.90625,156953.03125,289251.78125,0,0,null,337,"potential bp",null,null,1941]
[127.074549428657,960.434249877929,50521.49609375,273474.625,259454.4375,229470.828125,207442.921875,258278.625,265505.96875,251268.625,339901.21875,329352.375,176026.015625,159832.09375,null,338,"bp",null,1,1942]
[257.272068094178,548.599334716796,217668.109375,179922.40625,189627.296875,339896.03125,171652.765625,157951.65625,186325.484375,158260.4375,256955.15625,186057.234375,53054.546875,63694.32421875,null,339,"bp",null,1,1943]
[189.009651263721,416.32629699707,186470.765625,96996.953125,335880.75,48479.8984375,150311.71875,86375.890625,80266.703125,85918.1171875,76548.4296875,104556.828125,0,0,null,340,"bp",null,1,1944]
[501.27273834848,331.740756988525,195944.421875,0,211170.953125,156997,277760.3125,233592.90625,187109.140625,0,335219,278228.75,0,0,null,341,"bp",null,1,1945]
[300.012351738083,1280.70101318359,333687.21875,57012.75,75565.5546875,49454.54296875,70882.8984375,60726.75390625,58035.44921875,62469.09375,59048.140625,44614.05078125,0,0,null,342,"bp",null,1,1946]
[940.814768000754,1142.96801757812,295212.25,274324.59375,246975.078125,294561.625,295033.125,305437.25,333409.8125,314884.71875,275678.84375,275225.8125,0,0,null,343,"bp",null,1,1947]
[1111.7858366439,1138.93801269531,186438.46875,193639.609375,205747.96875,207189.515625,200333.03125,209881.609375,189892.6875,174542.828125,190499.53125,216732.09375,0,0,null,343,"potential bp",null,null,1948]
[216.097469365163,1143.61166381835,93066.3203125,114990.90625,115596.2890625,90431.4296875,105152.5859375,126466.1171875,116685.3984375,116223.875,87036.4140625,112087.0625,33422.8203125,33480.4140625,null,343,"fragment?",null,null,1949]
[89.9693326262341,1998.4558207194,268802.96875,280073.78125,299747.8125,256715.921875,312884.71875,277602.8125,282671.9375,250354.71875,267044.875,272526.0625,332610.5625,304001.125,null,344,"bp",null,1,1950]
[262.229881642107,307.19700012207,331897.46875,174781.140625,182421.921875,206960.1875,197373.46875,158653.390625,251656.4375,182574.25,238429.703125,190697.71875,0,0,null,345,"bp",null,1,1951]
[254.244068756752,307.910702514648,268863.40625,156397.625,151548.984375,205785.125,182308.625,115103.1171875,202372.5,112612.6796875,185985.25,148682.40625,0,0,null,345,"fragment?",null,null,1952]
[197.090002651747,825.74560546875,74848.3046875,235416.984375,237420.8125,248967.265625,330789.15625,249780.921875,279241.90625,219216.203125,218960.609375,158120.75,0,0,null,346,"bp",null,1,1953]
[99.0683709897074,936.181091308593,240538.421875,258123.015625,284557.71875,296729.40625,269200.0625,301913.625,315056.59375,285555.90625,275350.53125,329775.96875,193248.8125,178286.859375,null,347,"bp",null,1,1954]
[147.11376619386,712.621656629774,194017.265625,63528.30078125,99771.21875,232583.171875,184099.421875,258332.65625,329590.09375,107817.046875,115564.3203125,0,0,0,null,348,"bp",null,1,1955]
[172.071202414152,2597.83085123697,221108.484375,231118.65625,230703.359375,252634.78125,223682.671875,229232.90625,243145.578125,271473.34375,293930.84375,262811.625,328659.875,327114.6875,null,349,"bp",null,1,1956]
[240.024009249015,1245.425,133999.078125,320579.28125,31213.794921875,76755.6953125,66331.1640625,32155.00390625,139771.921875,215610.90625,328259.09375,176145.59375,0,0,null,350,"bp",null,1,1957]
[311.104010459942,705.483764648437,131268.03125,173732.40625,184783.34375,326114.78125,93852.2421875,291477.84375,258165.265625,177606.0625,278917.8125,0,0,0,null,351,"bp",null,1,1958]
[154.037872652435,971.085989815848,0,325563.90625,0,226633.03125,0,208712.96875,85087.8125,315428.96875,150153.703125,209246.640625,0,0,null,352,"bp",null,1,1959]
[429.381970446851,516.696704101562,129400.3828125,216570.3125,127073.5625,310510.875,110586.9609375,321712.03125,122031.0703125,268080.4375,324775.5625,199214.25,0,0,null,353,"bp",null,1,1960]
[115.008980001852,886.140780978732,323901.28125,271985.3125,191123.53125,287477.53125,0,247138.578125,321675.65625,248530.28125,152681.265625,213037.09375,0,0,null,354,"bp",null,1,1961]
[791.568071816899,263.916496276855,236827.875,207393.4375,322834.65625,257355.140625,245664.25,230912.984375,254360.96875,228436.78125,182621.578125,254507.71875,0,0,null,355,"bp",null,1,1962]
[1031.76099852339,1121.31429617745,259044.421875,313507.53125,0,322289.75,295865.75,278344.4375,0,0,296034.875,251232.921875,0,0,null,356,"bp",null,1,1963]
[311.881464937452,1198.31084187825,321027.4375,38742.66015625,47162.69921875,52048.265625,47710.8671875,43263.2890625,43258.69921875,58389.3125,40235.0546875,37131.4140625,31417.03515625,30022.59375,null,357,"bp",null,1,1964]
[997.765457433189,1118.21749877929,0,0,257845.515625,0,0,0,303103.03125,319434.0625,0,203271.015625,0,0,null,358,"bp",null,1,1965]
[87.1043554854454,361.577798461914,319099.03125,167870.421875,171908.5625,185744.453125,205090.484375,303675.40625,269202.90625,211221.734375,254761.84375,158815.671875,0,0,null,359,"bp",null,1,1966]
[255.123691439956,766.945007324218,74261.546875,210470.65625,291807.65625,265948.0625,214903.796875,221652.5,209963.296875,279752.46875,318871.75,129331.6796875,0,0,null,360,"bp",null,1,1967]
[171.198744426594,556.867297363281,216233.734375,207554.8125,195910.3125,248660.640625,245310,305356.8125,232986.40625,292609.03125,316624.71875,229930.625,0,0,null,361,"bp",null,1,1968]
[1065.75410620635,1121.21201171875,0,0,0,277185.0625,309522.84375,282952.125,315692.46875,0,0,268187.8125,0,0,null,362,"bp",null,1,1969]
[201.136579848185,587.157008579799,146752.5,170628.328125,141392.984375,0,0,0,219021.203125,146298.3125,315479,116293.984375,0,0,null,363,"bp",null,1,1970]
[253.154080512387,878.342492675781,145978.953125,196644.171875,314819,120031.7265625,235013.71875,230609.53125,137918.875,226728.59375,267419.78125,240277.1875,0,0,null,364,"bp",null,1,1971]
[259.153497228684,875.205776638454,0,120919.6875,154839.65625,104419.8984375,88954.765625,107351.2578125,96263.171875,145099.203125,108281.4296875,128445.90625,0,0,null,364,"potential bp",null,null,1972]
[222.06758591574,1258.10399169921,136960.484375,256891.296875,280938.1875,312198.375,188191.234375,283810.9375,187705.828125,298877.28125,177711.78125,232672.4375,0,0,null,365,"bp",null,1,1973]
[244.049460936145,1258.83399658203,37778.421875,69278.9453125,79355.4140625,80121.421875,55230.2109375,85079.0859375,58218.1015625,96528.9296875,59536.62890625,65387.61328125,0,0,null,365,"2M+Na",null,null,1974]
[254.024640384771,1644.23802490234,306793.6875,120975.5625,108723.71875,112423.828125,125208.8203125,109970.109375,123275.859375,111887.34375,112779.296875,119188.1015625,0,0,null,366,"bp",null,1,1975]
[545.36708807814,341.615079243977,227816.4375,150588.65625,200962.921875,219152.984375,286513.8125,205406.703125,287631.75,246540.921875,306472.21875,187020.5625,305533.625,264899.71875,null,367,"bp",null,1,1976]
[796.616096715134,434.806499481201,272241.4375,278777.90625,268196.75,189265.96875,225788.953125,240346.78125,0,289238,0,305892.5,0,0,null,368,"bp",null,1,1977]
[589.393284481051,340.90450032552,269080.71875,191459.203125,250365,300123.75,245983.765625,254808.203125,258186.671875,166724.265625,290561.84375,214498.171875,305795.375,265683.6875,null,369,"bp",null,1,1978]
[523.353696620352,339.594253540039,175938.953125,168148.96875,163571.578125,217381.9375,205602.796875,165446.828125,186615.015625,89480.921875,171103.296875,154713.015625,256850.515625,225182.390625,null,369,"fragment?",null,null,1979]
[138.042930903318,714.651260375976,194818.6875,215867.28125,174917.9375,200856.9375,181915.453125,167062.9375,193098.984375,160467.609375,176737.21875,241242.90625,282007.03125,302959.0625,null,370,"bp",null,1,1980]
[260.137267500537,795.62319946289,94760.171875,212271.546875,257082.609375,198138.34375,198240.5625,155815.671875,159959.796875,302181.125,188672.46875,171510.515625,0,0,null,371,"bp",null,1,1981]
[985.655250968443,430.301676432291,0,246423,0,288046.03125,262987.09375,0,202759.421875,0,224608.375,301966.75,0,0,null,372,"bp",null,1,1982]
[219.093020125919,515.408999633789,154684.453125,280853.40625,92540.2265625,90942.7109375,125660.9609375,112809.046875,127570.03125,278382.5625,118557.5390625,301718.1875,0,0,null,373,"bp",null,1,1983]
[188.045143867058,1110.93584187825,236240.78125,267037.59375,300578.28125,293656.25,251215.84375,264502.40625,266114.625,252983.421875,265335.96875,264754.1875,113710.921875,147838.75,null,374,"bp",null,1,1984]
[231.889519626889,1111.22910378196,0,63493.5234375,67718.90625,58961.484375,62269.59765625,65404.203125,73602.9765625,65284.99609375,73228.3046875,76049.71875,11773.1865234375,10698.2001953125,null,374,"potential bp",null,null,1985]
[103.145844256857,938.895202636718,103346.4140625,263739.375,274439.125,282884.53125,91391.03125,192754.5,299535.03125,224357.578125,127214.703125,212866.375,0,0,null,375,"bp",null,1,1986]
[433.128084302301,569.545891655815,0,163989.953125,289863.59375,212084.265625,267023.875,181671.46875,196698.734375,169328.515625,185540.34375,222842.8125,0,0,null,376,"bp",null,1,1987]
[136.0489358423,571.311874389648,0,202010.1875,201774.78125,209251.65625,231308.109375,179921.25,227691.34375,0,176433.84375,250905.25,0,0,null,376,"fragment?",null,null,1988]
[149.05655556151,786.331856863839,226113.546875,258902.078125,202045.984375,184460.640625,165270.453125,0,227087.125,0,289794.90625,0,0,0,null,377,"bp",null,1,1989]
[347.891971585501,2357.76997884114,288298.5625,241106.640625,230831.546875,231647.703125,222246.140625,242983.203125,243636.546875,271703.46875,235164.890625,226665.171875,269878.8125,278263.84375,null,378,"bp",null,1,1990]
[354.124704530004,1639.50900878906,284366.625,103352.328125,112727.234375,85831.3203125,89228.3828125,95093.71875,88378.5625,104746.3046875,93288.1171875,101126.65625,0,0,null,379,"bp",null,1,1991]
[654.308997891242,240.484002007378,78938.2578125,135711.671875,150812.375,153026.09375,167669.8125,104511.90625,283115.96875,217002.828125,146677.515625,0,0,0,null,380,"bp",null,1,1992]
[671.335419981572,241.707298278808,60723.2734375,81924.1015625,135114.21875,128937.375,114072.65625,79644.9453125,277613.875,119544.2109375,102959.640625,59627.48828125,0,0,null,380,"2M+NH3",null,null,1993]
[853.559543373698,607.900502522786,0,0,280179.5,169406.65625,222310.40625,197731.21875,89688.515625,135230.984375,0,0,0,0,null,381,"bp",null,1,1994]
[540.713248077764,2303.61417643229,149563.671875,145907.5625,108082.9140625,138802.171875,138750.375,144584.125,137167.59375,124323.859375,158070.75,141305.03125,229326.625,279751.15625,null,382,"bp",null,1,1995]
[542.710882109958,2303.73252360026,145607.140625,141634.140625,132655.8125,164924.84375,128179.28125,132872.109375,131727.796875,136868.625,140165.59375,131957.046875,211918.46875,259237.421875,null,382,"halogen (F) exchange (hydroxy)",null,null,1996]
[102.500270308838,2298.23335774739,138038.75,108342.828125,95806.890625,128470.1796875,76659.3515625,123406.8359375,115773.4765625,114669.203125,119341.703125,113947.3515625,168978.0625,219465.609375,null,382,"fragment?",null,null,1997]
[538.715413757961,2303.97251383463,123005.5390625,90323.3984375,83222.90625,103649.1328125,109352.1171875,105376.046875,109574.7265625,91387.40625,105724.515625,102571.3984375,162549.296875,184581.78125,null,382,"halogen (F) exchange (hydroxy)",null,null,1998]
[544.708764596434,2302.77583821614,106202.3828125,84760.2421875,82611.3828125,106260.203125,85495.84375,113995.09375,83449.359375,110789.828125,87331.609375,108177.6328125,156737.203125,173517.828125,null,382,"halogen (F) exchange (hydroxy)|S34 isotope #1",null,null,1999]
[71.9833220146279,2295.47587076822,111938.1640625,98305.1875,74940.03125,83855.140625,97035.703125,82030.6171875,77853.7734375,65107.99609375,74571.28125,74420.0859375,113590.2421875,164742.3125,null,382,"fragment?",null,null,2000]
[546.706795505123,2306.12664794921,51262.6796875,57729.38671875,51979.296875,58428.078125,46685.77734375,66402.3671875,62898.08984375,70640.5234375,61334.125,67557.7265625,72320.953125,96709.1640625,null,382,"halogen (F) exchange (hydroxy)|S34 isotope #2",null,null,2001]
[594.691774313843,2300.43005371093,52042.71875,0,0,0,0,0,0,0,0,46412.3203125,85700.328125,73104.2890625,null,382,"potential bp",null,null,2002]
[124.978956156102,2559.63083902994,206516.109375,248608.328125,238773,270000.46875,252964.578125,268873.28125,278891.46875,270152.21875,259477.703125,247646.09375,256950.015625,255942.328125,null,383,"bp",null,1,2003]
[89.9693268775108,1530.72917683919,196400.28125,209858.03125,211645.375,217629.234375,228167.21875,232458.921875,211674.046875,210324.03125,213827.015625,198527.890625,258895,278729.65625,null,384,"bp",null,1,2004]
[678.504238788488,2578.30334472656,225869.265625,199434.953125,217549.078125,206552.53125,225116.421875,188551.75,194358.984375,211805,277842.25,215805.875,241252.90625,211772.84375,"CONTAMINANTDB_0256",385,"bp",null,1,2005]
[611.406076771891,2581.40500895182,129918.8359375,117359.09375,115651.4609375,89994.9375,110844.484375,147764.765625,115581.09375,132542.3125,99410.8671875,154909.765625,149964.8125,146368.46875,null,385,"fragment?",null,null,2006]
[272.19897246045,2573.05084228515,129578.1796875,128326.359375,131989.75,124752.53125,119778.71875,154250.15625,136598.9375,141398.90625,142394.703125,133925.3125,151834.8125,139737.8125,null,385,"fragment?",null,null,2007]
[126.10445289332,2583.30997721354,81404.734375,77104.3671875,74932.03125,96988.375,78715.109375,79695.125,80248.5859375,90196.53125,88131.0859375,85322.9375,81159.0625,107644.5,null,385,"fragment?",null,null,2008]
[372.315053621925,2581.64418538411,51195.13671875,71890.5390625,79720.4921875,77421.203125,85316.9140625,103856.9765625,71047.2109375,77151.7890625,80298.640625,83883.7109375,67652.5625,97427.0078125,null,385,"fragment?",null,null,2009]
[315.249118025144,2580.0933227539,71056.1875,66425.6484375,74717.8125,62748.54296875,53839.67578125,69951.1796875,57749.51953125,55316.3046875,79423.671875,61427.23828125,101243.7265625,79371.8046875,null,385,"fragment?",null,null,2010]
[895.763243470182,384.265301513671,107712.75,93206.765625,187042.328125,220076.734375,192379.796875,273792.28125,115561.9140625,62181.875,57537.87890625,168569.984375,0,0,null,386,"bp",null,1,2011]
[495.33254172579,549.390224880642,0,137432.5,271239.9375,221113.859375,160144.03125,209839.546875,176149.203125,176518.859375,145388.453125,234780.1875,0,0,null,387,"bp",null,1,2012]
[509.384759475029,551.455444335937,0,133621.921875,204259.4375,96674.3671875,175592.40625,111534.1796875,129041.28125,152073.65625,140801.4375,113787.921875,0,0,null,387,"potential bp",null,null,2013]
[436.186276206592,309.42850112915,252071.28125,0,195582.453125,147263.390625,231456.9375,218594.34375,168133.640625,0,270720.1875,217305.78125,0,0,null,388,"bp",null,1,2014]
[136.224731832721,575.593139648437,186542.125,257455.5,0,126746.53125,0,177130.421875,0,238987.125,240826.0625,268514.09375,0,0,null,389,"bp",null,1,2015]
[146.161262636077,1186.05500488281,0,94806.3203125,0,56510.4609375,155301.328125,185896.6875,254261.59375,165529.109375,104245.8359375,101523.1015625,268382.625,248463.984375,null,390,"bp",null,1,2016]
[147.125966713083,877.343896484375,106273.1796875,223086.375,177441.203125,176095.875,154793.78125,200267.671875,259201.5,268078.09375,210821.21875,210018.1875,0,0,null,391,"bp",null,1,2017]
[129.090224144497,876.948099772135,0,244094.703125,202610.109375,235777.453125,223203.6875,210067.03125,223814.5,157942.078125,229916.5625,223869.5,0,0,null,391,"fragment?",null,null,2018]
[246.121758836775,873.463331434461,0,147578.78125,153008.109375,92124.25,115600.0234375,140229.765625,95027.265625,195736.71875,118733.6328125,130072.578125,0,0,null,391,"potential bp",null,null,2019]
[350.050260901687,1270.16801757812,219242.71875,217562.6875,236119,232742.875,210677.203125,224687.84375,225144.203125,254417.984375,227172,267283.625,0,0,null,392,"bp",null,1,2020]
[255.292735546185,2587.7183227539,106462.6640625,198409.578125,144296.390625,216175.640625,151192.9375,225709,176890.234375,223280.40625,184994.40625,234909.625,260725.828125,267139.25,null,393,"bp",null,1,2021]
[383.764836863497,1096.03749084472,0,61821.9140625,263173.71875,55750.62890625,140516.53125,0,97990.8203125,153272.203125,115678.4375,82003.328125,0,0,null,394,"bp",null,1,2022]
[257.021582373085,702.6705078125,192750.8125,260269.3125,126093.7734375,185306.84375,155867.75,124414.5546875,183175.453125,208561.75,225380.90625,209824.046875,0,0,null,395,"bp",null,1,2023]
[227.261383760723,534.286901855468,172843.1875,108799.5078125,158502.46875,173373.125,257937.796875,124826.0625,243399.90625,87039.890625,194844.625,93800.0859375,0,0,null,396,"bp",null,1,2024]
[791.568182928588,259.189695739746,149169.46875,183780.609375,221991.265625,257355.140625,225023.515625,230912.984375,184623.5,228436.78125,182621.578125,159670.171875,0,0,null,397,"bp",null,1,2025]
[703.921530293823,493.100280761718,0,203564.875,0,211143.703125,0,225929.28125,216262.09375,256501.96875,202845.984375,250989.09375,0,0,null,398,"bp",null,1,2026]
[701.217443599053,492.233495076497,0,175303.765625,0,189309,0,174564.84375,0,200431.546875,167241.921875,215572.328125,0,0,null,398,"fragment?",null,null,2027]
[342.199338628684,1625.47199707031,175687.875,251467.984375,255405.265625,207493.984375,233331.9375,215954,239488.65625,231643.484375,206298.140625,235859.90625,0,0,null,399,"bp",null,1,2028]
[158.020464935115,584.832403564453,253755.15625,168973.234375,155179.890625,164246.734375,188796.9375,146841.9375,162270.140625,152603.765625,143628.859375,175228.703125,0,0,null,400,"bp",null,1,2029]
[672.162640283058,1100.36700439453,253588.3125,96817.9609375,126773.8203125,70693.5390625,82276.4765625,54686.44921875,91793.9296875,112072.21875,99911.8359375,98983.3984375,0,0,null,401,"bp",null,1,2030]
[337.043609846461,1101.23499755859,240925.71875,83912.8125,110332.65625,68283.0234375,76250.34375,55138.41796875,93552.328125,98990.0859375,81750.0546875,95096.3828125,0,0,null,401,"fragment?",null,null,2031]
[348.07578069898,1099.21398925781,185696.109375,68728.765625,78114.921875,68163,93922.9140625,58013.81640625,82780.484375,86811.5703125,80305.2265625,85474.4921875,0,0,null,401,"fragment?",null,null,2032]
[594.146443110378,1098.62900390625,153774.515625,63190.203125,70926.0078125,38334.25390625,45275.0078125,36172.73046875,58391.4921875,53140.03515625,46005.46484375,57631.44921875,0,0,null,401,"DMSO",null,null,2033]
[279.288687719267,1100.08000488281,130040.3828125,91802.1796875,97762.53125,39059.98046875,43385.87890625,54412.2578125,93824.203125,41755.2578125,44805.7109375,39246.67578125,0,0,null,401,"fragment?",null,null,2034]
[765.526384738473,426.092837015787,195968.390625,176869.671875,146342.6875,176966.109375,144194.46875,229150.3125,158712.265625,252688.78125,175404.671875,122853.609375,82275.5,74017.6484375,null,402,"bp",null,1,2035]
[228.111100993318,424.682003445095,69847.421875,110612.3515625,70183.96875,67293.5390625,61575.19140625,75396.2734375,52283.3359375,133958.703125,52958.9375,0,0,0,null,402,"fragment?",null,null,2036]
[357.827598995473,1113.98142787388,0,216770.421875,0,0,165974.9375,150987.015625,213189.875,251956.609375,149215.53125,152147.3125,0,0,null,403,"bp",null,1,2037]
[666.819258609365,1116.22399902343,0,122126.8828125,0,0,0,137083.671875,138664.78125,126758.9375,0,107733.6328125,0,0,null,403,"potential bp",null,null,2038]
[147.131505740304,924.548500061035,237339.703125,180985.875,213203.515625,241724.78125,0,249415.46875,193799.4375,197418.984375,0,165714.40625,0,0,null,404,"bp",null,1,2039]
[243.183598513278,719.76582845052,124851.6640625,145849.0625,73005.421875,0,100293.8359375,0,0,249295.15625,0,105433.6328125,0,0,null,405,"bp",null,1,2040]
[84.0404579027274,992.501739501953,74836.359375,249248.171875,0,220343.421875,166076.53125,0,214066.96875,236014.40625,204585.046875,215240.90625,0,0,null,406,"bp",null,1,2041]
[83.0564206797149,993.037859235491,0,199062.15625,0,206130.015625,201346.703125,0,218641.78125,184222.84375,170452.921875,191109.203125,0,0,null,406,"de-amination",null,null,2042]
[453.124719239916,974.515014648437,0,123453.484375,0,0,177625.671875,0,184086.75,248789.828125,214585.859375,0,0,0,null,407,"bp",null,1,2043]
[282.167932334036,433.029327392578,154547.28125,194539.890625,0,0,0,0,0,247119.53125,0,0,0,0,"CONTAMINANTDB_0101",408,"bp",null,1,2044]
[740.555835579956,439.363425118582,201269.15625,194179.71875,0,119067.3125,107351.3515625,101622.125,0,172688.84375,94388.0390625,0,0,0,null,408,"potential bp",null,null,2045]
[87.1283107492138,377.480000813802,189460.40625,207674.53125,247117.015625,187232.421875,0,169428.828125,179277.3125,218049.75,197631.6875,206192.484375,0,0,null,409,"bp",null,1,2046]
[191.036435243947,830.165870666503,110037.453125,195537.109375,135597.703125,245361.296875,0,227707.984375,0,136030.65625,229561.5625,142895.296875,0,0,null,410,"bp",null,1,2047]
[317.124142909368,830.047424316406,0,132966.828125,81289.578125,111975.9609375,0,119948.8828125,0,153714.6875,195697.21875,197130.84375,0,0,null,410,"potential bp",null,null,2048]
[256.923012494418,1095.02374267578,242995.640625,238454.546875,245238.390625,119862.2109375,0,132069.25,243333.484375,156642.78125,0,92333.7734375,0,0,null,411,"bp",null,1,2049]
[257.403509868988,1097.90999348958,215139.78125,227192.03125,229623.96875,153246.84375,42887.5703125,73811.015625,215487.59375,91179.0546875,0,150605.71875,0,0,null,411,"potential bp",null,null,2050]
[279.017162839259,1098.13999430338,74390.6484375,45542.6015625,49022.2109375,0,0,0,45430.7578125,33629.77734375,0,43168.859375,0,0,null,411,"potential bp",null,null,2051]
[279.152667590422,1098.83798828125,54119.96875,43003.1796875,37741.71875,0,0,0,36211.65625,0,0,34915.71875,0,0,null,411,"potential bp",null,null,2052]
[89.9693265330056,1532.64499918619,179052.859375,209858.03125,201395.421875,217629.234375,208273.796875,216023.984375,208237.8125,204488.734375,213827.015625,197744.703125,228244.796875,244494.28125,null,412,"bp",null,1,2053]
[147.166013024947,712.865371704101,213969.34375,193938.578125,213775.015625,125733.328125,0,63838.71875,0,215072.015625,242770.328125,180592.109375,0,0,null,413,"bp",null,1,2054]
[146.9048880493,710.944384765625,0,125258.15625,143087.5,0,0,0,0,142814.9375,158793.90625,109112.7734375,0,0,null,413,"fragment?",null,null,2055]
[187.120916208252,641.761338975694,164680.484375,134217.875,122892.5234375,66912.71875,0,67363.3046875,162054.734375,207168.34375,242471.15625,133651,0,0,null,414,"bp",null,1,2056]
[139.085822202105,1137.60498046875,0,0,0,0,0,0,0,0,0,0,240639.1875,229142.40625,null,415,"bp",null,1,2057]
[146.183144155371,1641.2319946289,119524.3671875,115093.78125,113461.9921875,94578.0625,87349.4609375,102220.515625,76433.0859375,125348.65625,155728.40625,239814.234375,0,0,null,416,"bp",null,1,2058]
[365.091753452643,442.775201416015,149136.90625,208209.203125,209518.234375,197815.109375,179405.859375,190408.046875,239344.65625,184503.9375,184659,185370.546875,0,0,null,417,"bp",null,1,2059]
[687.520489903736,441.680107964409,0,81514.1875,107284.921875,93064.515625,115330.7734375,129484.484375,100237.1796875,103898.3515625,126005.953125,134884.296875,0,0,null,417,"potential bp",null,null,2060]
[190.069487489252,1649.39901123046,209978.265625,201244.6875,219925.03125,234328.15625,222124.515625,219490.5,239037.890625,191187.34375,215697.796875,222686.171875,0,0,null,418,"bp",null,1,2061]
[589.894715695071,345.122802734375,237926.46875,0,0,0,0,0,0,0,148925.375,133939.640625,178375.3125,145103.28125,null,419,"bp",null,1,2062]
[111.079595000331,980.733375549316,0,0,96706.390625,122978.328125,109697.765625,109393.234375,0,112292.078125,76436.765625,0,229890.59375,236302.5625,null,420,"bp",null,1,2063]
[89.1095066716359,925.18423461914,235579.59375,184096.53125,0,129337.3046875,0,0,0,0,0,151920.390625,0,0,null,421,"bp",null,1,2064]
[88.9857920886886,929.992492675781,148138.84375,109228.46875,0,0,0,0,0,0,0,0,0,0,null,421,"fragment?",null,null,2065]
[434.824813639893,2380.65586344401,234097.578125,182527.484375,179065.5,184308.890625,193744.921875,168633.5625,170582.640625,173215.046875,193901.375,188443.484375,174619.1875,164678.796875,null,422,"bp",null,1,2066]
[432.827995494753,2382.0933227539,212793.8125,148337.328125,154650.0625,159048.921875,157501.546875,150838.78125,159102.25,161502.21875,164799.40625,152973.359375,166659.5625,172181.34375,null,422,"halogen (F) exchange (hydroxy)",null,null,2067]
[436.823000224445,2382.92999267578,204215.828125,150623.28125,150327.734375,168957.125,157515.03125,164736.609375,154427.46875,170490.046875,155919.03125,176148.078125,178703.796875,153782.015625,null,422,"potential bp",null,null,2068]
[101.528193098885,2381.25252278645,161851.625,115374.765625,165494.234375,127548.53125,126923.3046875,117162.8671875,153189.421875,107820.640625,126816.0625,120541.59375,83369.5859375,128991.2109375,null,422,"fragment?",null,null,2069]
[237.877016204471,2386.8833211263,103161.7421875,99474.25,92097.7421875,110019.203125,123813.515625,101479.6171875,104417.296875,105238.8046875,97105.9140625,96371.578125,93033.21875,88761.890625,null,422,"fragment?",null,null,2070]
[279.906854432794,2382.09084065755,120489.9765625,81488.0625,84187.9765625,85368.9140625,74351.2109375,67541.921875,86636.796875,69085.3984375,66002.7578125,81243.8203125,63161.8828125,68471.546875,null,422,"fragment?",null,null,2071]
[438.820175692971,2381.85247802734,101251.265625,62613.015625,77848.2421875,75767.7421875,64332.28125,78984.1328125,66056.65625,72489.3359375,69779.0546875,73469.0859375,71288.234375,68853.5859375,null,422,"potential bp|S34 isotope #1",null,null,2072]
[239.873855190411,2379.57666015625,84564,65756.484375,78020.3203125,72798.765625,55493.33984375,57398.94921875,65183.66796875,62645.16796875,64387.91015625,54497.16015625,69035.1875,48652.5390625,null,422,"fragment?|S34 isotope #1",null,null,2073]
[98.5238255656777,2380.29667154947,76657.75,67028.296875,66450.234375,61387.02734375,66104.234375,57856.69921875,43418.4765625,53984.3359375,49014.89453125,67642.1015625,51902.96484375,61633.30859375,null,422,"fragment?",null,null,2074]
[238.959521967689,2379.8174641927,62130.2109375,57769.8515625,59808.90234375,68854.140625,64904.92578125,60583.25390625,65246.1796875,62337.26171875,64618.7421875,67080.9765625,50713.23828125,54226.6875,null,422,"fragment?",null,null,2075]
[410.468267335542,338.984919230143,166685.0625,181730.59375,207128.671875,232432.765625,176758.546875,156077.890625,207662.546875,202859.765625,232119.8125,234089.796875,117482.28125,120602.78125,null,423,"bp",null,1,2076]
[131.105512606814,757.153493245442,0,0,0,183316.40625,234036.609375,186067.96875,161224.953125,0,160400.390625,113499.234375,0,0,null,424,"bp",null,1,2077]
[398.13740102038,2048.22199707031,70526.78125,165826.765625,155331.109375,108351.65625,74957.1328125,129965.8828125,101419,233675.359375,100436.0078125,178532.3125,0,0,null,425,"bp",null,1,2078]
[631.775053035037,1114.76666259765,0,0,0,163199.234375,175550.9375,132195.609375,233674.90625,166497.1875,0,143618.828125,0,0,null,426,"bp",null,1,2079]
[793.804577666203,1119.59201660156,0,0,0,233380.609375,0,232480.359375,216649.8125,0,184891.90625,214504.46875,0,0,null,427,"bp",null,1,2080]
[292.183901131573,912.662322998046,0,0,176826.4375,0,233084.875,99877.2890625,144983.234375,171331.171875,170351.0625,0,0,0,null,428,"bp",null,1,2081]
[697.491581790702,278.391502380371,0,0,156327.25,73811.609375,233049.953125,141113.828125,0,0,0,0,0,0,null,429,"bp",null,1,2082]
[498.048813169016,991.498992919921,232497.640625,163086.203125,0,0,0,0,0,0,0,0,0,0,null,430,"bp",null,1,2083]
[204.217661717797,737.087493896484,232400.890625,190761.9375,0,201147.6875,0,222853.140625,205395.859375,184516.234375,222405.984375,176141.359375,0,0,null,431,"bp",null,1,2084]
[181.331367616194,836.588989257812,232082.640625,0,0,118867.015625,64797.82421875,176661.703125,0,0,210292.171875,200328.15625,0,0,null,432,"bp",null,1,2085]
[260.137298230308,817.078104654947,0,156265.890625,231234.53125,148747.03125,202580.265625,155815.671875,142576.09375,203086.703125,176536.421875,172108.640625,0,0,null,433,"bp",null,1,2086]
[264.147582929104,658.987005615234,71579.75,147296.515625,197852.71875,231178.921875,150784.828125,163848.875,117387.21875,154882.671875,132608.515625,136853.453125,0,0,null,434,"bp",null,1,2087]
[177.082414401455,661.130596923828,86420.25,102985.4296875,131584.859375,140022.875,127012.34375,132074.203125,120398.9921875,137289.859375,133081.546875,126273.9921875,0,0,null,434,"fragment?",null,null,2088]
[577.763854152357,1116.70501708984,230527.296875,164484.6875,0,0,0,0,0,0,0,0,0,0,null,435,"bp",null,1,2089]
[509.776466622564,1115.9800415039,112921.9375,119114.6796875,0,0,0,0,0,0,0,0,0,0,null,435,"sodium-formate",null,null,2090]
[254.078174027359,1346.0337524414,0,84608.84375,64065.0546875,66906.6640625,0,50724.59375,90719.546875,65145.90234375,63580.91796875,229550.875,0,0,null,436,"bp",null,1,2091]
[165.065094165413,808.668111165364,0,220239.359375,226910.84375,133873.625,216112.125,141119.796875,156892.65625,207890.796875,110285.6953125,178214.15625,0,0,null,437,"bp",null,1,2092]
[232.142464193585,812.000230577257,0,59829.40625,112879.7265625,104004.671875,97602.7265625,115351.6640625,68765.859375,130453.1171875,69416.875,92936.125,0,0,null,437,"potential bp",null,null,2093]
[343.896741058476,2432.89335123697,222982.28125,202817.859375,196401.171875,202255.71875,198847.6875,210754.875,186822.21875,206066.578125,208864.109375,209148.5625,226880.984375,224267.453125,null,438,"bp",null,1,2094]
[750.403313083954,280.707752227783,226825.75,0,128099.6171875,133450.640625,164247.25,131646.875,162590.546875,0,162524.734375,217847.03125,0,0,null,439,"bp",null,1,2095]
[216.14750258115,722.5083984375,116430.9765625,141992.1875,226386.984375,191485.953125,169723.9375,127864.8515625,103428.421875,171550.3125,140202.4375,174779.859375,0,0,null,440,"bp",null,1,2096]
[253.077458373619,658.9875,224726.859375,184156.515625,181237.59375,194920.21875,160150.03125,163396.84375,195861.3125,177405.421875,209896.109375,201605.984375,0,0,null,441,"bp",null,1,2097]
[253.131526520763,663.844396972656,105221.9296875,89670.8046875,103664.8125,93828.7578125,95084.7421875,101767.046875,112931.90625,115227.765625,123969.78125,131607.78125,0,0,null,441,"centroid artefact",null,null,2098]
[282.115200771646,699.842447916666,203767.015625,87946.46875,172101.59375,194000.453125,223904.296875,202523.484375,171980.109375,0,219592.8125,98673.4453125,0,0,null,442,"bp",null,1,2099]
[156.99557843457,977.654246012369,21815.615234375,126952.8671875,189856.703125,164469.921875,223156.984375,133325.125,140511.25,98584.6171875,148011.71875,83967.4140625,116199.2890625,128916.8125,null,443,"bp",null,1,2100]
[234.158150720153,894.740556989397,0,220679.46875,219948.546875,158286.921875,0,0,134652.609375,222876.25,110143.703125,109913.03125,0,0,null,444,"bp",null,1,2101]
[241.918327364802,1225.35335286458,195871.25,199062.390625,204671.265625,178927.1875,214952.421875,196769.734375,189947.1875,200855.5,221922.359375,165022.671875,129492.421875,131477.03125,null,445,"bp",null,1,2102]
[802.793848235684,1116.61286272321,0,143012.4375,0,197724.328125,95439.390625,0,161347.75,156394.578125,161715.109375,221864.71875,0,0,null,446,"bp",null,1,2103]
[598.832861652708,1115.45375061035,0,167766.03125,152470.4375,157237.3125,98419.359375,0,76486.9609375,167071.640625,136003,152291.234375,0,0,null,446,"fragment?",null,null,2104]
[106.946581948244,1117.39125061035,58313.1953125,69963.75,0,69252.8515625,84972.9765625,0,71308.875,100253.4296875,80167.78125,60035.15625,0,0,null,446,"fragment?",null,null,2105]
[250.178159296965,336.013165791829,97275.9609375,122725.03125,220301.796875,113470.5,183538.15625,122029.8671875,167514.328125,145007.84375,221178.46875,177667.453125,96669.8671875,94363.921875,"CONTAMINANTDB_0087",447,"bp",null,1,2106]
[204.072209304352,497.267330593532,149898.546875,41527.50390625,161975.640625,0,98301.0546875,64655.34765625,220007.203125,89123.0625,219195.171875,210409.59375,0,0,null,448,"bp",null,1,2107]
[751.776874199584,1116.14285714285,198589.34375,0,219678.484375,213530.359375,174490.359375,186014.046875,164673.734375,202595.234375,0,0,0,0,null,449,"bp",null,1,2108]
[907.823287361066,1150.97200927734,218188.625,201044.578125,176441.15625,214332.15625,174796.6875,186082.984375,185601.640625,210912.046875,186796.765625,188045.671875,0,0,null,450,"bp",null,1,2109]
[751.539452177468,293.168334960937,0,123308.28125,0,0,0,0,0,0,217489.5625,162948.28125,0,0,null,451,"bp",null,1,2110]
[294.876021627514,2283.47509765625,0,0,0,0,0,0,0,0,0,0,216474.640625,181548.359375,null,452,"bp",null,1,2111]
[296.872528641158,2283.47509765625,0,0,0,0,0,0,0,0,0,0,92737.28125,107012.1640625,null,452,"halogen (F) exchange (hydroxy)",null,null,2112]
[424.27266838673,590.263903808593,149629.34375,115788.0390625,216288.109375,188655.75,207151.90625,198013.5625,182408.4375,139284.921875,180148.125,110353.7890625,0,0,null,453,"bp",null,1,2113]
[212.136393284423,589.976995849609,68074.953125,65026.8828125,102588.2265625,83073.3515625,106567.03125,98843.828125,105037.84375,78251.875,126352.8203125,72427.25,0,0,null,453,"multi-charged (2)",null,null,2114]
[335.070001627642,978.301612854003,0,121690.8828125,98674.4921875,0,110003.0859375,83868.9375,151972.46875,212988.40625,132927.78125,108957.3671875,0,0,null,454,"bp",null,1,2115]
[79.0421951427094,975.865417480468,36898.0859375,184815.171875,190499.96875,180398.75,184000.890625,169569.9375,157830.21875,173257.34375,204469.5,169647.140625,206499.65625,212442.171875,null,455,"bp",null,1,2116]
[268.25969369577,293.376499176025,210831.78125,116209.7734375,114185.046875,116803.65625,120815.484375,79976.34375,179826.765625,0,0,70469.34375,0,0,null,456,"bp",null,1,2117]
[129.053826517207,1033.04166666666,24564.791015625,64015.1875,64227.83984375,59172.859375,67426.0234375,68111.71875,57048.42578125,61929.75390625,65218.30078125,62520.1796875,209526.5,210001.53125,null,457,"bp",null,1,2118]
[87.0432423453236,1029.8866628011,18123.232421875,32805.6015625,27290.267578125,25208.791015625,30462.38671875,25756.232421875,23438.548828125,29733.291015625,26477.9609375,28684.69140625,41838.6015625,52808.28515625,null,457,"+/-COCH2",null,null,2119]
[491.469767844151,287.277109781901,0,148214.078125,108996.0234375,158634.859375,117271.515625,209372.890625,141848.53125,127979.484375,109420.796875,115754.5546875,0,0,null,458,"bp",null,1,2120]
[117.088256029046,838.172760009765,207594.671875,129403.9375,0,0,0,0,156359.921875,0,0,113144.796875,0,0,null,459,"bp",null,1,2121]
[766.533487374743,318.709251403808,180605.5,0,151928.234375,166158.1875,166771.90625,170067.96875,207503.546875,0,176447.8125,176763.71875,0,0,null,460,"bp",null,1,2122]
[410.137142544579,1613.80573381696,206515.15625,79466.1484375,74816.921875,47689.1328125,0,0,77089.8984375,68118.578125,64925.87890625,0,0,0,null,461,"bp",null,1,2123]
[545.868620731975,349.575327555338,146271.09375,0,0,0,0,0,0,0,0,0,199901.15625,205973.515625,null,462,"bp",null,1,2124]
[527.403265101862,310.730662027994,0,0,118056.3359375,0,205896.734375,135920.359375,0,0,0,0,0,0,null,463,"bp",null,1,2125]
[851.546065218589,433.783256530761,123666.03125,0,197935.578125,154955.921875,0,205347.015625,0,0,0,0,0,0,null,464,"bp",null,1,2126]
[202.131835382433,743.441400146484,92245.0625,191213.734375,204079.890625,181003.953125,189639.734375,201743.375,161999.203125,197846.421875,125175.75,139044.515625,0,0,null,465,"bp",null,1,2127]
[272.273279126591,571.003186035156,0,0,0,177878.734375,0,188398.140625,182622.71875,202139.53125,158057.203125,0,0,0,null,466,"bp",null,1,2128]
[121.019725212906,901.853192138671,132884.0625,176611.609375,124448.8203125,145218,129226.109375,135002.140625,131073.796875,185415.421875,127303.5546875,202102.09375,0,0,null,467,"bp",null,1,2129]
[207.982761038343,2358.72835286458,150544.5625,147869.609375,141758.671875,139912.484375,140501.671875,134656.4375,159728.078125,138476.53125,168389.171875,143933.625,155161.4375,201237.875,null,468,"bp",null,1,2130]
[165.069843404461,693.453002929687,0,136625.03125,0,201232.5625,148515.6875,0,158516.96875,144835.78125,0,0,0,0,null,469,"bp",null,1,2131]
[787.81793938565,1119.88876342773,0,135854.109375,0,200367.421875,168950.515625,129191.3984375,133771.484375,138059.671875,167140.015625,188383.125,0,0,null,470,"bp",null,1,2132]
[359.24948328335,288.358505249023,0,0,200362.1875,0,128320.5546875,0,91158.890625,129993.3359375,0,0,0,0,null,471,"bp",null,1,2133]
[310.306758100088,290.651397705078,0,0,116464.0546875,99300.65625,122033.21875,0,144280.796875,158107.8125,0,0,0,0,null,471,"fragment?",null,null,2134]
[267.056716978383,333.610101318359,171499.609375,104467.4921875,199428.703125,93169.6953125,152294.21875,82044.90625,135180.90625,66140.0546875,130639.7734375,128951.3984375,0,0,null,472,"bp",null,1,2135]
[308.220067208119,331.348887125651,122345.6796875,0,167324.34375,66368.7421875,139886.953125,89983.53125,87896.2109375,79453.2109375,106570.1875,163475.546875,0,0,"CONTAMINANTDB_0112",472,"potential bp",null,null,2136]
[158.155603606166,1134.32748413085,0,0,197006.265625,145565.765625,184784.0625,0,156444.265625,0,0,0,0,0,null,473,"bp",null,1,2137]
[130.110601704345,930.700988769531,139507.515625,196982.25,0,0,0,0,0,0,0,0,0,0,null,474,"bp",null,1,2138]
[483.157844270937,605.526626586914,114221.7109375,85040.828125,162673.25,159740.0625,0,165506.53125,196480.859375,66291.578125,145962.28125,0,0,0,null,475,"bp",null,1,2139]
[149.057895986887,784.939361572265,116370.8125,121204.1640625,195758.625,142048.1875,119141.375,177958.921875,184753.1875,175043.015625,0,0,0,0,null,476,"bp",null,1,2140]
[79.0421960185257,690.272750854492,194898.265625,175259.890625,173323.359375,186881.171875,151113.359375,180208.5625,150875.3125,173171.921875,180320.546875,157723.4375,180080.0625,192448.84375,null,477,"bp",null,1,2141]
[174.117271066483,1615.01124572753,194174.40625,165706.6875,158259.234375,147935.71875,149146.40625,158076.515625,0,194535.75,170559.515625,0,0,0,null,478,"bp",null,1,2142]
[831.577641607127,2590.36113823784,0,132448.25,194283.640625,160802.84375,154547.28125,174835.046875,145290.28125,171246.453125,109202.1875,74188.8359375,0,0,null,479,"bp",null,1,2143]
[669.460719711665,293.648167928059,0,0,168276.765625,150060.53125,147510.4375,133101.828125,0,0,193998.078125,110285.9609375,0,0,null,480,"bp",null,1,2144]
[611.908030621565,342.776140485491,122338.859375,0,0,0,172924.828125,129541.21875,0,0,193442.125,145767.15625,168596.328125,150806.484375,null,481,"bp",null,1,2145]
[997.810050136755,407.151400756835,78712.0390625,78703.8359375,193352.703125,115781.5625,157106.9375,114877.5546875,112247.546875,72624.1640625,69429.921875,145152.34375,0,0,null,482,"bp",null,1,2146]
[567.881662340224,341.427099609375,181991.171875,102583.8203125,120728.40625,0,161203.03125,148685.03125,136169.625,0,170690.453125,140704.390625,179777.578125,189897.890625,null,483,"bp",null,1,2147]
[571.364144247837,524.453552246093,0,110029.0859375,92052.765625,138332.53125,121527.0078125,102644.984375,168818.1875,125716.3671875,189507.03125,138763.875,0,0,null,484,"bp",null,1,2148]
[645.751254895213,1116.96496582031,0,0,0,0,189322.40625,153415.96875,0,0,0,0,0,0,null,485,"bp",null,1,2149]
[835.738292250976,1114.67749023437,0,0,189281.25,145636.71875,0,136100.921875,155310.421875,0,0,0,0,0,null,486,"bp",null,1,2150]
[207.876793913445,1113.7414376395,0,0,188598.796875,71337.6796875,75182.3359375,0,116466.8046875,133534.75,113970.5078125,80143.515625,0,0,null,487,"bp",null,1,2151]
[495.800282904603,1115.57001953125,154861.84375,147925.5,0,0,0,95170.7421875,188276.546875,187509.828125,0,0,0,0,null,488,"bp",null,1,2152]
[272.084069583305,297.297496795654,99598.453125,133112.0625,104230.5,101553.4375,0,97391.578125,0,188243.109375,82958.5390625,79487.765625,0,0,null,489,"bp",null,1,2153]
[310.956206280263,2273.06863839285,0,151430.40625,179639.75,141310.5625,186974.421875,105750.2734375,166438.453125,0,141372.34375,0,0,0,null,490,"bp",null,1,2154]
[88.0653792459702,348.023800659179,153251.640625,158681.34375,171716.6875,186590.890625,143727.171875,177923.15625,143352.828125,165695.140625,182464.859375,130090.1796875,0,0,null,491,"bp",null,1,2155]
[257.101320670479,614.448438856336,0,140313.90625,143521.4375,107795.9375,145311.15625,114916.890625,108515.21875,186208.28125,154656.96875,142602.1875,0,0,null,492,"bp",null,1,2156]
[221.090039140309,702.811102294921,86888.4453125,109729.59375,140573.625,80149.7734375,145610.5625,106357.5859375,117336.5234375,186092.515625,87870.1640625,104891.03125,0,0,null,493,"bp",null,1,2157]
[803.790397044589,1117.08250427246,0,140951.078125,0,149047.171875,176554.078125,184243.8125,156869.765625,163919.359375,97049.8046875,158054.15625,0,0,null,494,"bp",null,1,2158]
[303.292735980616,2592.35752360026,160482,160639.390625,182839.453125,151251.328125,170913.34375,138582.265625,165333.390625,154810.953125,171544.453125,162971.828125,157696.515625,161138.5,null,495,"bp",null,1,2159]
[782.567402275202,2592.12249755859,106391.9140625,112926.4140625,113136.265625,127478.703125,104248.4296875,154602.640625,110925.0625,132880.046875,128774.0859375,142640.640625,141900.5625,116583.515625,null,495,"potential bp",null,null,2160]
[393.293871931129,2595.57248942057,87886.59375,108510.640625,104067.4921875,77409.1875,93754.640625,85662.390625,89380.1640625,86236.5703125,78464.7734375,115732.40625,127130.96875,104170.3671875,null,495,"potential bp",null,null,2161]
[458.257046213621,585.976507568359,122627.015625,53585.5703125,175687.515625,136030.53125,180951.125,149069.40625,147158.34375,90672.265625,145333.328125,43908.87890625,0,0,null,496,"bp",null,1,2162]
[229.128585043574,586.515492757161,0,0,113463.0390625,76240.296875,90049.046875,72975.9921875,94740.9609375,0,59080.84765625,0,0,0,null,496,"multi-charged (2)",null,null,2163]
[59.9999732215634,2468.95749918619,119222.96875,145830.84375,86885.484375,139339.296875,134525.328125,179875.28125,125538.453125,124854.8203125,146230.703125,135958.21875,147440.484375,157184.015625,null,497,"bp",null,1,2164]
[251.115941241826,616.51722547743,87196.375,137649.5,104203.734375,67426.2421875,0,55721.99609375,156280.765625,155016.234375,179756.46875,113154.96875,0,0,null,498,"bp",null,1,2165]
[88.0653864781276,390.12619934082,136454.578125,144043.015625,164829.4375,126669.28125,179690.484375,122275.484375,156706.625,117796.8359375,143109.890625,139481.734375,0,0,null,499,"bp",null,1,2166]
[457.314730796995,2580.68920898437,79192.1015625,119338.4140625,104681.359375,109776.15625,105879.3046875,149738.59375,111544.6484375,106108.53125,151262.28125,179652.140625,124922.78125,134282.5625,null,500,"bp",null,1,2167]
[127.074567811336,999.335667928059,48166.96484375,123011.890625,109046.8203125,127465.46875,145092.203125,158609.4375,104340.8125,100503.578125,120807.8828125,90756.796875,174155.71875,177037.625,null,501,"bp",null,1,2168]
[127.074564996557,1006.25791422526,51465.57421875,123011.890625,109046.8203125,127465.46875,134090.578125,137534.953125,103957.9453125,100503.578125,120807.8828125,90756.796875,174155.71875,177037.625,null,501,"centroid artefact",null,null,2169]
[256.021589167858,1649.11398925781,175775.484375,65469.75,67368.2734375,63053.40234375,63125.41796875,77125.625,75597.03125,81115.2734375,60726.62109375,62802.7890625,0,0,null,502,"bp",null,1,2170]
[221.105342684701,983.628509521484,109587.0546875,143993.171875,160793.34375,154659.34375,152164.53125,167336.921875,167065.28125,149293.703125,161893.765625,175735.546875,120134.875,136684.796875,null,503,"bp",null,1,2171]
[483.047163128909,1105.45998535156,175514.234375,71744.09375,124979.3515625,42999.59375,51805.66796875,36424.3046875,76681.4609375,62274.67578125,55467.78125,72160.015625,0,0,null,504,"bp",null,1,2172]
[222.100615186299,772.080291748046,90980.890625,87462.4296875,175410.25,114973.8203125,117629.671875,104901.796875,108317.6953125,98544.8046875,78425.703125,118172.46875,0,0,null,505,"bp",null,1,2173]
[146.974838401558,923.34883626302,0,101244.5234375,138373.125,174279.546875,0,153328.078125,132176.390625,137295.453125,0,0,0,0,null,506,"bp",null,1,2174]
[726.566716580423,482.9933336046,0,115275.2265625,137871.625,89687.2109375,85519.8046875,110045.359375,132822.390625,119613.765625,126141.671875,173565.40625,0,0,null,507,"bp",null,1,2175]
[197.139078463389,844.211344401041,172720.015625,142495.9375,0,0,0,0,163830.90625,0,0,0,0,0,null,508,"bp",null,1,2176]
[191.345221777249,829.131327311197,0,0,0,0,0,0,157303.359375,171028.171875,0,95664.046875,0,0,null,509,"bp",null,1,2177]
[256.802811133777,1096.96666124131,170903.625,159618.5,169577.390625,115607.3984375,63920.15234375,52812.35546875,0,126334.34375,124228.1796875,110887.0859375,0,0,null,510,"bp",null,1,2178]
[353.137667463222,699.3875,152758.15625,170683.03125,145814.328125,144331.328125,138601.671875,103211.09375,144364.78125,157957.640625,139631.734375,155304.90625,0,0,null,511,"bp",null,1,2179]
[90.0322247821588,1162.30083211263,108804.1640625,148234.5625,115273.1875,170429.828125,65565.4453125,146420.859375,104983.7734375,64338.80078125,40341.3984375,128246.1796875,12564.267578125,10931.6689453125,null,512,"bp",null,1,2180]
[226.192275193949,1156.56499023437,126935.328125,150137.375,125785.484375,134501.859375,107118.234375,157409.328125,157687.515625,143809.25,68745.578125,142865.828125,0,0,null,512,"potential bp",null,null,2181]
[158.101980792348,1163.66284179687,107073.8984375,137946.859375,109820.4453125,97383.8515625,0,98486.1171875,104872.359375,0,0,115477.6796875,0,0,null,512,"potential bp",null,null,2182]
[359.340143833126,542.157435825892,0,0,98054.734375,100127.125,123360.140625,111706.4375,168337.78125,0,106397.0546875,95277.8359375,0,0,null,513,"bp",null,1,2183]
[887.752104928015,1116.80400390625,0,0,0,114730.3125,164913.984375,127581.0546875,151374.9375,0,0,168164.15625,0,0,null,514,"bp",null,1,2184]
[149.105216980593,1051.24166870117,43305.63671875,124691.875,138863.9375,122620.6953125,132232.578125,125566.578125,123274.3828125,129862.5234375,119262.921875,124485.9140625,167761.796875,165018.765625,null,515,"bp",null,1,2185]
[155.080726756169,1050.08666992187,33241.3671875,76222.0546875,74583.4140625,67892.125,75360.6015625,76375.578125,74387.25,73325.0625,71978.90625,75998.0859375,79417.53125,62762.66015625,null,515,"potential bp",null,null,2186]
[247.214850971905,650.510660807291,0,0,110843.8359375,0,167367.890625,112988.46875,86810.578125,76448.8046875,73821.1015625,0,0,0,null,516,"bp",null,1,2187]
[301.164008849199,869.276994977678,0,105257.8671875,166896.34375,0,96332.4765625,122064.4765625,94000.125,123528.328125,0,123649.3046875,0,0,null,517,"bp",null,1,2188]
[183.978367314595,2271.71599121093,0,50452.23828125,75719.0390625,58497.24609375,70855.28125,42581.59765625,56301.64453125,49824.34765625,55208.8828125,0,132071.875,166738.90625,null,518,"bp",null,1,2189]
[204.119169989656,779.646125793457,64206.50390625,107991.890625,98206.03125,94964.609375,0,86797.6640625,149334.484375,166610.78125,0,131946.609375,0,0,null,519,"bp",null,1,2190]
[164.831186879462,694.185668945312,122244.5625,125343.625,0,0,0,0,0,0,0,166055.546875,0,0,null,520,"bp",null,1,2191]
[365.022074724922,1095.58498535156,165021.109375,39258.51953125,44573.2890625,28343.265625,31828.388671875,20594.673828125,41470.26171875,33037.21484375,36719.125,37364.46484375,0,0,null,521,"bp",null,1,2192]
[928.587449796509,271.937002563476,134767.84375,131882.046875,154337.84375,131753.40625,162149.765625,147964.640625,155997.921875,127485.8203125,134515.28125,156977.9375,0,0,null,522,"bp",null,1,2193]
[523.85546930748,340.616249084472,111447.8671875,0,0,138716.9375,128373.296875,84312.4921875,0,0,85453.09375,109228.84375,161609.40625,161967.890625,null,523,"bp",null,1,2194]
[173.943815430166,1615.84445529513,59592.5859375,158769.96875,124098.328125,78321.078125,0,80350.078125,63192.57421875,91382.7265625,72276.53125,64925.32421875,0,0,null,524,"bp",null,1,2195]
[809.550225288344,423.820335388183,150319.25,116856.09375,127092.171875,158558.96875,129682.875,145038.0625,112273.75,114360.5703125,112844.8984375,130184.5078125,63311.83984375,91675.375,null,525,"bp",null,1,2196]
[854.580439556066,424.784002685546,87232.6875,60505.7890625,82143.546875,73343.8828125,78105.9765625,75366.7265625,75923.1640625,65419.55078125,71909.578125,52720.296875,0,0,null,525,"potential bp",null,null,2197]
[234.111766630868,891.055779351128,105094.3828125,116218.578125,83471.9765625,101087.9609375,125965.7265625,115384.5703125,0,137702.40625,157138.921875,117890.7734375,0,0,null,526,"bp",null,1,2198]
[192.136236242917,972.306172688802,95664.0625,123788.2421875,145932.65625,122488.1796875,115642.6171875,156377.984375,114706.328125,131806.734375,117103.375,138700.1875,141860.109375,133427.59375,"CONTAMINANTDB_0067",527,"bp",null,1,2199]
[138.042945955156,972.694661458333,110647.8046875,126206.2890625,149399.765625,121187.8515625,120726.765625,138629.515625,155336.53125,133133.96875,137340.921875,148942.8125,126486.234375,144398.28125,null,528,"bp",null,1,2200]
[210.098142706306,889.796127319335,0,154844.796875,125698.8125,0,106394.703125,130270.7421875,85954.4375,114018.5,145916.0625,101024.3203125,0,0,null,529,"bp",null,1,2201]
[244.069668206242,679.05189344618,0,138531.390625,154708.203125,142722.453125,137561.96875,126622.28125,117192.375,145559.9375,78083.6875,128878.9921875,0,0,null,530,"bp",null,1,2202]
[732.587115893332,331.036398315429,121325.25,107132.75,110535.7265625,147660.984375,145726.390625,117259.6953125,97535.71875,153664.25,108134.9375,66706.3203125,0,0,null,531,"bp",null,1,2203]
[871.777999853997,1120.97001139322,128313.8828125,153340.109375,0,0,103351.0859375,0,0,0,0,0,0,0,null,532,"bp",null,1,2204]
[145.073939693901,1050.36582438151,87732.875,138375,126817.8125,147252.328125,121948.1484375,132425.28125,151585.859375,136309.75,145842.890625,133093.203125,38312.9453125,13594.650390625,null,533,"bp",null,1,2205]
[130.074225001217,2513.70835367838,118226.7109375,129788.2265625,121155.1875,128111.9140625,132216.828125,130865.5078125,132769.5625,116852.6328125,122674.1640625,108843.2109375,113897.2421875,150270.265625,null,534,"bp",null,1,2206]
[294.158132148659,712.503221299913,0,88619.8515625,149941.453125,121901.703125,132654.34375,130273.0546875,80872.1796875,132535.4375,72249.6171875,96471.703125,0,0,null,535,"bp",null,1,2207]
[280.928035289491,291.638999938964,0,0,128097.7265625,121714.265625,147725.265625,0,0,0,0,102187.7890625,0,0,null,536,"bp",null,1,2208]
[157.956756876945,1417.99082438151,98503.3359375,147690.453125,119375.515625,120823.4921875,117688.8515625,124018.7578125,120964.9921875,116315.5859375,95769.4375,136293.125,124309.875,111456.890625,null,537,"bp",null,1,2209]
[818.767780398503,1117.82503255208,121420.734375,0,0,111732.171875,134036.015625,132702.265625,0,0,126412.4140625,146722.53125,0,0,null,538,"bp",null,1,2210]
[105.038335265309,1176.33751424153,94272.7109375,144666.5625,140915.8125,125466.28125,137573.65625,133716.875,132684.09375,129592.6796875,112952.234375,83639.8984375,11539.1240234375,11642.8505859375,null,539,"bp",null,1,2211]
[120.055229572907,942.341661241319,77787.34375,124265.265625,0,126220.0546875,113614.453125,89820.421875,88075.3046875,130112.90625,84969.65625,144629.796875,0,0,null,540,"bp",null,1,2212]
[145.073952356829,1073.56166585286,87732.875,113874.90625,115729.5234375,120624.6640625,104816.875,106516.25,126773.8125,115510.2265625,143982.84375,110767.5078125,23216.880859375,11348.3984375,null,541,"bp",null,1,2213]
[342.116339722086,854.538375854492,0,101554.453125,0,143337.5,122020.5078125,134838.09375,127282.2578125,111749.0078125,121409.4375,107829.2578125,0,0,null,542,"bp",null,1,2214]
[294.121745040839,777.269232855902,0,100336.5703125,143169.890625,82681.890625,90605.1953125,106467.953125,73633.8671875,99248.8828125,72108.4609375,107533.7265625,0,0,null,543,"bp",null,1,2215]
[155.006926793262,2285.96098632812,102983.2265625,135886.9375,102344.3828125,137344.4375,105093.171875,141908.90625,116420.2578125,134583.859375,119915.3359375,121454.671875,0,0,null,544,"bp",null,1,2216]
[158.044048768397,1184.37417602539,77208.421875,81720.4921875,103907.875,95521.78125,141128.09375,92223.0390625,82979.390625,123563.265625,114544.328125,97758.9609375,15652.03515625,16238.7880859375,null,545,"bp",null,1,2217]
[225.79576823349,1183.89300537109,52570.3125,79591.734375,72877.5,85686.5859375,138358.484375,85025.3515625,88752.3515625,99174.5546875,89662.25,84609.3515625,0,0,null,545,"potential bp",null,null,2218]
[226.093095267455,1187.40200195312,100851.8203125,117579.078125,133533.671875,117266.5390625,135924.21875,118863.9296875,109963.9921875,133529.78125,136310.640625,118441.2734375,0,0,null,545,"potential bp",null,null,2219]
[555.852820071367,1185.68299560546,68332.53125,83443.703125,88463.6171875,76635.3671875,78647.921875,87223.8828125,84014.84375,89876.734375,80285.0234375,96747.53125,0,0,null,545,"potential bp",null,null,2220]
[335.133040694416,1064.5310180664,43384.29296875,87363.8671875,63042.62890625,51775.5234375,72317.328125,59741.55078125,106439.9140625,108348.4296875,140042.03125,95175.0546875,0,0,null,546,"bp",null,1,2221]
[260.029905098375,1066.48502197265,18460.208984375,78701.921875,63140.421875,48514.0625,34505.49609375,47086.69921875,74122.015625,79310.265625,72801.296875,86687.2890625,0,0,null,546,"fragment?",null,null,2222]
[242.019318766738,1066.63402099609,18253.234375,42808.48046875,36783.9140625,27981.599609375,18942.4921875,29156.87109375,50972.36328125,44188.31640625,43830.640625,61398.35546875,0,0,null,546,"fragment?",null,null,2223]
[277.056445782298,1067.61891004774,0,38221.41015625,37844.6484375,24991.103515625,17772.533203125,21520.52734375,40869.00390625,40715.0390625,37594.48046875,42278.8359375,0,0,null,546,"fragment?",null,null,2224]
[155.210921387809,1501.39557562934,73543.703125,59298.39453125,58059.5859375,0,71505.3671875,55716.8359375,49010.81640625,49796.140625,84751.234375,139975.078125,0,0,null,547,"bp",null,1,2225]
[421.34041904324,758.292999267578,0,0,0,106814.5,0,0,139412.359375,134808.21875,0,129323.8515625,0,0,null,548,"bp",null,1,2226]
[390.277103769974,1180.79500732421,126944.5390625,139289.515625,136719.34375,126731.890625,127202.625,114262.515625,122125.5078125,130476.0546875,123059.90625,138274.640625,0,0,"CONTAMINANTDB_0148",549,"bp",null,1,2227]
[211.033812281631,797.668235778808,59220.171875,136155.71875,104023.984375,139218.03125,89895.1796875,113812.234375,0,82389.75,0,127032.90625,0,0,null,550,"bp",null,1,2228]
[431.033628703325,1106.93665907118,63752.34765625,70775.765625,137346.703125,25553.1796875,36960.04296875,0,87369.8203125,65190.33984375,39923.74609375,41096.609375,0,0,null,551,"bp",null,1,2229]
[276.095825184226,904.704010009765,0,0,128125.3515625,0,83411.6328125,137288.546875,0,131469.640625,0,0,0,0,null,552,"bp",null,1,2230]
[309.215436375125,855.039662679036,0,106136.921875,104891.6875,99736.84375,0,0,136223.390625,0,100949.8671875,123297.1875,0,0,null,553,"bp",null,1,2231]
[199.041619404719,1044.23111979166,0,46934.1875,115781.1015625,112666.4375,79625.9140625,107521.375,39464.8671875,134581.203125,26145.31640625,82073.09375,0,0,null,554,"bp",null,1,2232]
[241.03534363973,978.793624877929,0,121245.0703125,125917.2421875,84998.7109375,89333.3125,90260.8671875,133115.75,132609.78125,126055.78125,0,0,0,null,555,"bp",null,1,2233]
[119.058222367245,608.098366477272,0,94557.21875,54686.41796875,93222.65625,81318.7265625,102928.7578125,115391.6484375,132865.125,111361.71875,100151.046875,77085.375,67363.171875,null,556,"bp",null,1,2234]
[116.094927124197,928.801498413085,131843.75,96534.65625,82493.78125,91164.15625,118004.046875,101692.1796875,80161.7109375,87084.03125,115343.9609375,114799.1171875,81113.3515625,88759.1015625,null,557,"bp",null,1,2235]
[154.984592469617,1499.53571428571,0,0,57418.390625,86394.375,88409.0703125,0,45903.53125,71020.6640625,131752.734375,114361.8984375,0,0,null,558,"bp",null,1,2236]
[370.168358366217,530.823333740234,0,0,118356.875,114978.21875,131280,121630.9765625,121489.171875,0,123580.4296875,0,0,0,null,559,"bp",null,1,2237]
[239.115893274323,743.180568150111,0,127508.546875,130936.2890625,88528.9453125,111952.9140625,128479.078125,109469.4921875,0,108518,0,0,0,null,560,"bp",null,1,2238]
[392.841230827217,2315.70251464843,117330.703125,82098.9296875,126732.109375,68190.328125,130495.6875,69797.90625,101728.5234375,68055.9140625,85668.8515625,55049.03515625,42073.75390625,50900.3984375,null,561,"bp",null,1,2239]
[433.867513887337,2314.40365323153,93355.2890625,74369.234375,119781.046875,73203.0703125,107146.734375,60624.75390625,91198.8984375,61479.80859375,88938.0390625,51466.4609375,0,38797.58984375,null,561,"2M+ACN+H",null,null,2240]
[152.052760916306,824.816809082031,97559.7265625,102355.078125,129605.9140625,94737.5078125,0,0,0,0,0,91865.28125,0,0,null,562,"bp",null,1,2241]
[71.0564527675134,913.597998046875,0,0,0,0,0,74846.421875,82639.984375,0,128807.6953125,119852.7890625,47905.11328125,0,null,563,"bp",null,1,2242]
[617.730461115825,1279.49332682291,0,0,109031.2421875,0,59790.0546875,67018.171875,0,128559.84375,53908.984375,72131.0703125,0,0,null,564,"bp",null,1,2243]
[162.115716426247,1057.30916341145,18738.87109375,29870.830078125,19147.583984375,23694.13671875,21122.189453125,18948.646484375,23428.349609375,24847.734375,26726.060546875,23508.27734375,105663.25,126702.65625,null,565,"bp",null,1,2244]
[88.0524013307268,908.97991434733,111435.5234375,125501.6953125,119817.0234375,110210.7109375,119056.3671875,94445.7421875,111006.3984375,111630.9765625,114262.171875,111321.1640625,95312.8203125,93667.765625,null,566,"bp",null,1,2245]
[535.400251783186,527.312784830729,0,118264.4296875,64429.06640625,49090.3671875,51733.0703125,48021.99609375,109698.453125,118899.2890625,115100.75,124911.953125,0,0,null,567,"bp",null,1,2246]
[633.921156691625,355.235000610351,0,0,0,0,0,0,0,0,0,0,123123.6953125,97054.671875,null,568,"bp",null,1,2247]
[655.933820732703,355.235000610351,0,0,0,0,0,0,0,0,0,0,100886.0625,94331.6015625,null,568,"potential bp",null,null,2248]
[278.195553219719,1661.77858189174,0,0,43100.8671875,0,81551.8984375,73172.2109375,110967.1640625,121457.234375,83421.1796875,55777.0078125,0,0,null,569,"bp",null,1,2249]
[200.188932574778,2149.48996310763,37801.33984375,23901.685546875,106363.1640625,53587.12890625,82934.5703125,82571.03125,121391.8046875,73530.84375,74974.8359375,0,0,0,null,570,"bp",null,1,2250]
[138.042936959536,1018.66249084472,74950.015625,89452.9375,95847.3984375,87341.625,105125.390625,87688.140625,83461.8515625,83983.6796875,92418.6875,85325.015625,120493.3515625,119257.484375,null,571,"bp",null,1,2251]
[501.842679392704,347.349502563476,0,0,0,0,0,0,0,0,0,0,120200.3984375,117606.15625,null,572,"bp",null,1,2252]
[671.489441305054,320.755666097005,0,0,0,0,0,0,91308.890625,0,93236.25,119261.921875,0,0,null,573,"bp",null,1,2253]
[212.011095325346,2496.78586832682,94272.3046875,95296.953125,92545,100824.796875,95446.328125,117974.109375,99416.578125,98782.671875,95976.5390625,100164.3515625,91375.8046875,107986.625,null,574,"bp",null,1,2254]
[167.008909393528,2493.79335530598,92569,110791.9140625,108445.59375,99281.875,83173.5859375,113738.203125,99518.953125,99436.2734375,106148.7109375,101373.296875,103280.1640625,112116.4375,null,574,"fragment?",null,null,2255]
[270.108668704024,614.0166015625,87373.25,74869.140625,95484.9921875,0,0,0,116154.0078125,108314.0390625,0,0,0,0,null,575,"bp",null,1,2256]
[134.113587337902,896.108662923177,0,64398.65625,0,0,0,93301.1328125,115165.53125,101955.7578125,110857.59375,96494,0,0,null,576,"bp",null,1,2257]
[157.869671863536,1149.87503051757,0,0,0,85341.90625,0,0,89761.5234375,0,76769.2109375,114937.1328125,0,0,null,577,"bp",null,1,2258]
[262.074644281594,1643.72332085503,85605.03125,93975.1171875,114453.5390625,76211.0546875,100782.7265625,63413.703125,104268.59375,49394.62109375,81881.03125,0,0,0,null,578,"bp",null,1,2259]
[148.83807154481,785.061206054687,0,113132.2265625,89624.671875,0,0,0,0,73306.59375,98064.28125,104623.40625,0,0,null,579,"bp",null,1,2260]
[235.120980940817,639.989715576171,89069.5234375,83215.015625,80659.703125,60474.84765625,90297.5234375,80744.6484375,112557.90625,74452.796875,103232.8203125,93921.96875,0,0,null,580,"bp",null,1,2261]
[370.16697727462,2379.81915283203,87617.6875,86905.6171875,100548.953125,106655.234375,111892.2578125,76895.3515625,87227.3125,93710.1953125,90626.84375,105967.15625,66038.109375,54642.61328125,null,581,"bp",null,1,2262]
[371.311744286102,672.659835815429,93454.2578125,109034.875,90914.9375,102432.796875,105047.390625,94292.4140625,96144.140625,88384.671875,103441.7421875,101742.3203125,111230.84375,102608.875,null,582,"bp",null,1,2263]
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[{"$nulls":3},"ppm:",2,null,null,"Sample","3rd set",24,2,4,{"$nulls":4},"01GMS229",null,4220163366.5615234,269422.8125,1453196.125,626425.875,451244.9375,0,{"$nulls":7},"Formula",null,null,"http://www.chemspider.com/Search.aspx?q="]
[{"$nulls":3},"peak width (min):",10,"s",null,"Treatment","4th set",48,2,6,null,"ID-dependant rejection",null,null,"01GMS234",null,4080366093.0898438,258523.390625,927348.4375,670151.6875,272267.9375,0,{"$nulls":7},"Metabolite",null,null,"http://en.wikipedia.org/wiki/"]
[{"$nulls":3},"peak width (max):",100,"s",null,"Sample","5th set",72,2,8,null,"Xenobiotics",4.5,null,"24GMS230",null,4064607941.711914,257603.28125,3216683,291684.5625,811978.75,0,{"$nulls":7},"sRT"]
[{"$nulls":3},"S/N threshold:",3,null,null,"Blank","6th set","BL",2,10,null,"RT outside window",3,null,"24GMS235",null,4027244107.798828,258351.84375,2880193.25,364674.5,928623.5625,0,{"$nulls":7},"cRT"]
[{"$nulls":3},"Prefilter (# points):",3,{"$nulls":3},"7th set",{"$nulls":7},"48GMS231",null,4327541896.385742,275372.4375,3429972.75,208668.90625,905169.375,0,{"$nulls":7},"PreferredDB","Chemspider",-3,"http://www.chemspider.com/Search.aspx?q="]
[{"$nulls":3},"Prefilter (intensity):",1000,{"$nulls":3},"8th set",{"$nulls":4},"Peak-dependant rejection",null,null,"48GMS236",null,4419504553.799805,275255.09375,4220746.5,271472.75,1199815.375,0,{"$nulls":7},"Map","Chemspider",-4,"http://www.chemspider.com/Search.aspx?q="]
[{"$nulls":3},"Mzdiff:",0.001,{"$nulls":3},"9th set",{"$nulls":4},"Below intensity filter",0.5,null,"72GMS232",null,4174459960.1679688,265335.96875,2813842,160548.046875,568137,0,{"$nulls":7},"DB","KEGGid#",3,"http://www.genome.jp/dbget-bin/www_bget?"]
[{"$nulls":8},"10th set",{"$nulls":4},"common adducts/fragments/isotopes",0.3,null,"72GMS237",null,4033499681.564453,261792.03125,3093886.75,201270.421875,831836.1875,0,{"$nulls":7},"Pathway",null,1,"http://www.genome.jp/dbget-bin/show_pathway?"]
[{"$nulls":3},"mzMatch",{"$nulls":4},"11th set",{"$nulls":4},"Shoulder/duplicate peak",0.2,null,"BLANK1end",null,268378428.6796875,0,69002.4140625,0,0,0,{"$nulls":7},"KEGGpath",null,null,"http://www.genome.jp/dbget-bin/show_pathway?"]
[{"$nulls":3},"Mzmatch grouping RT window:",2,"Mins",null,null,"12th set",{"$nulls":4},"RSD filter",0.1,null,"BLANKend2",null,274906524.1816406,0,31286.353515625,0,0,0,{"$nulls":7},"KEGGid#",null,null,"http://www.genome.jp/dbget-bin/www_bget?"]
[{"$nulls":3},"Mzmatch grouping m/z ppm:",5,"ppm",null,null,"13th set",{"$nulls":4},"not more that blank control",0,{"$nulls":16},"Lmid#",null,null,"http://www.lipidmaps.org/data/LMSDRecord.php?&LMID="]
[{"$nulls":3},"RSD filter:",1,{"$nulls":3},"14th set",{"$nulls":22},"HMDBID#",null,null,"http://www.hmdb.ca/metabolites/"]
[{"$nulls":3},"Noise filter (codadw):",0.8,{"$nulls":3},"15th set",{"$nulls":4},"Confidence modifiers","add",{"$nulls":16},"MetacycID#",null,null,"http://biocyc.org/META/NEW-IMAGE?type=COMPOUND&object="]
[{"$nulls":3},"Intensity filter (LOQ):",{"v":10000,"d":"10,000"},{"$nulls":3},"16th set",{"$nulls":4},"Preferred DB",1,{"$nulls":16},"CAS#",null,null,"http://www.ncbi.nlm.nih.gov/sites/entrez?db=pccompound&term="]
[{"$nulls":3},"Minimum detections #",2,{"$nulls":3},"17th set",{"$nulls":4},"Related peak (mzMatch)",-2,{"$nulls":16},"CHEBI#",null,null,"http://www.ebi.ac.uk/chebi/searchId.do?chebiId="]
[{"$nulls":3},"RT window for related peaks:",0.15,"mins",null,null,"18th set",{"$nulls":22},"METLIN#",null,null,"http://137.131.20.83/metabo_info.php?molid="]
[{"$nulls":8},"19th set",{"$nulls":22},"InchiKEY",null,null,"http://www.ncbi.nlm.nih.gov/sites/entrez?db=pccompound&term="]
[{"$nulls":3},"IDEOM",{"$nulls":4},"20th set",{"$nulls":22},"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:",{"$nulls":17},"Chemspider",null,-17,"http://www.chemspider.com/Search.aspx?q="]
[{"$nulls":3},"RT for id for calculated RT:",35,"%",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="]
[{"$nulls":3},"Ignore related peaks before RT:",0,"mins",null,null,"24th set",{"$nulls":22},"Wikipedia",null,-20,"http://en.wikipedia.org/wiki/"]
[{"$nulls":3},"RT window for complex adducts:",0.3,"mins",null,null,"25th set"]
[{"$nulls":3},"RT window for Duplicatepeaks:",0.2,"mins",null,null,"26th set"]
[{"$nulls":3},"RT window for Shoulderpeaks:",1,"min",null,null,"27th set"]
[{"$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",{"$nulls":22},"MetexploreServer:",null,null,"http://metexplore.toulouse.inra.fr/metexplore/index.php?option=com_wrapper&view=wrapper&Itemid=83"]
[{"$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"]
[{"$nulls":3},"Preferred DB:","TrypDB",{"$nulls":3},"samplesum",12]
[{"$nulls":8},"groupcount",6]
[{"$nulls":3},"Search Adducts:",{"$nulls":4},"realgroups",5]
[{"$nulls":3},"Double-charge","Na","-"]
[{"$nulls":3},"-","-","-"]
[{"$nulls":3},"User-defined adduct mass:"]
[]
[{"$nulls":3},"Program Locations:",{"$nulls":5},-1.1638599666931603e-13,2.2595514878771405e-10,-1.3225173825397154e-07,1.0417445626411374e-05,0.010216844344247912,-1.3657311992184917]
[{"$nulls":3},"R:","C:\\Program Files\\R\\R-2.12.0\\bin\\i386\\Rgui.exe",{"$nulls":4},5.4051611106148134e-14,1.23887006785375e-10,1.0333417630683158e-07,3.8472360471365526e-05,0.006311748080622265,0.36305140635404903]
[{"$nulls":3},"Xcalibur:","C:\\Xcalibur\\system\\programs\\QualBrowser.exe",{"$nulls":4},0.7400654354006263,0.1972424664901467,{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
[{"$nulls":3},"Converter:","C:\\MZmatchSoftware\\ReAdW.exe",{"$nulls":4},68.3309296591248,120,{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
[{"$nulls":3},"Computer speed:","fast",{"$nulls":4},13.29193421412658,4.6685508704539975,{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
{"$rows_empty":7}
[{"$nulls":3},"HELP for this Template/Macro:"]
["Install R first:","www.r-project.org/",null,"1. Ensure that you have R statistical software installed (http://www.r-project.org/)"]
[{"$nulls":3},"2. The following packages need to be installed in R: xcms, rJava, XML, mzmatch.R, caTools, bitops"]
[{"$nulls":3},"3. The Formulagenerator macro requires the rCDK library to be installed in R"]
[]
[{"$nulls":3},"4. This template doesn't create new files for each macro. Good idea to  \"Save As\" before running each macro "]
[{"$nulls":3},"5. To speed up viewing data set Excel's calculation to 'manual' - but be aware that you need to manually calculate if you make any changes"]
[]
[{"$nulls":3},"6. Retention time updater: requires list of retention times from authentic standards  (create this list externally with Toxid, Xcalibur or similar)"]
[{"$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},"Retention time calculator has only been tested for the zic-HILIC column with formic acid gradient"]
[]
[{"$nulls":3},"KNOWN BUGS:"]
[{"$nulls":3},"Avoid spaces in your filenames and folder names!  (R will make a mess of them)"]
[{"$nulls":3},"The Excel 'sort' function may malfunction on the identification page, use the blue 'sort' button on the appropriate page instead."]
[{"$nulls":3},"RAW converter works only on files with the extension \".raw\", if you have extension \".RAW\" you'll need to change them (or change the macro)."]
[]
[{"$nulls":3},"NOTES:"]
[{"$nulls":3},"Duplicatepeaks Rtwindow is also used for posneg combination"]
[{"$nulls":3},"Isotope search macro looks within RT window for related peaks first, then if no match it looks within duplicatepeaks Rtwindow"]
[{"$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\")"]
[{"$nulls":3},"Other input format requires column A = corrected mass, column B = RT (secs), peak intensities in adjacent columns starting from column C"]
[]
[{"$nulls":3},"SEARCH ADDUCTS: "]
[{"$nulls":3},"selected adducts will be searched in descending order for basepeaks not identified as H adduct"]
[]
[{"$nulls":3},"SET TYPES:"]
[{"$nulls":3}," 'Standards', 'Blank' and 'Exclude' are excluded from RSD filter"]
[{"$nulls":3},"  'QC', 'Standards', 'Blank' and 'Exclude' are excluded from sig, MaxIntensity and MinDetections, and from Intensity Comparison (and metexplore/pathos export)"]
[]
[{"$nulls":3},"You need to manually generate a list of retention times for authentic standards under the current LC conditions. The simplest way is to use Toxid (or similar), otherwise do it manually from raw data."]
[{"$nulls":3},"You may generate this list from the 'TOOLS' sheet if you have standards in your mzMatch data (CARE: this approach may give the wrong peak if you have isomeric signals in the sample)"]
[{"$nulls":3},"The retention time updater has been tested on Toxid .csv output files. However it should work for any excel-readable file that has a column for metabolite names and a column for retention times. (Note: the metabolite name must be identical to the name in the database - the only exception is that underscore \"_\" may be used in the place of comma \",\", to avoid issues with .csv files)."]

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[1,{"v":0,"d":"0.00000"},"H","H+",null,null,"TBR","Energy Metabolism","KEGG_Metacyc","Oxidative phosphorylation__Photosynthesis__Glyoxylate and dicarboxylate metabolism__Methane metabolism","map00190","C00080",null,null,"PROTON","12408-02-5",5584,null,"GPRLSGONYQIRFK-UHFFFAOYSA-N","[H+]",null,null,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},846.3,0,0,1,{"$nulls":17},0,null,"Central","TBR"]
[2,2.01565,"H2","Hydrogen",null,null,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Glyoxylate and dicarboxylate metabolism__Methane metabolism","map00630","C00282",null,"HMDB01362","HYDROGEN-MOLECULE","1333-74-0",5785,null,"UFHFLCQGNIYNRP-UHFFFAOYSA-N","[H]",null,null,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},845.3,0,0,{"$nulls":18},0,null,"Central","TBR","Pbcyc","PfApicyc","Leishcyc",null,"Humancyc","Ecocyc"]
[3,6.00873,"Li","Li+",{"$nulls":4},"Metacyc",{"$nulls":5},"LI+",null,49713,null,"HBBGRARXTFLTSG-UHFFFAOYSA-N","[Li+]",null,null,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},7.02,0,0,1,{"$nulls":17},0]
[4,8.00491,"Be","Be2+",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-1492",null,30502,null,"PWOSZCQLSAMRQW-UHFFFAOYSA-N","[Be++]",null,null,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},9.01,0,0,1,{"$nulls":17},0]
[5,11.98699,"[Ti]4+","Titanium",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB01966",{"$nulls":4},"LCKIEQZJEYYRIY-UHFFFAOYSA-N","[Ti+4]",null,null,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},47.95,0,0,1,{"$nulls":17},0]
[6,{"v":16.0313,"d":"16.03130"},"CH4","Methane",null,5.5,"TBR","Energy Metabolism","KEGG_Metacyc_HMDB","Methane metabolism__Folate biosynthesis","map00680","C01438",null,"HMDB02714","CH4","74-82-8",6811,3190,"VNWKTOKETHGBQD-UHFFFAOYSA-N","C",1.08,1.08,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},16.03,0,0,{"$nulls":15},{"v":1.08,"d":"1.080"},{"v":1.08,"d":"1.080"},1.081,0,null,"Central","TBR"]
[7,17.00274,"HO","HO-",{"$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","[OH-]",-0.85,-0.85,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},0,0,0,0.059,17,1,1,null,-1.8,{"$nulls":4},{"v":1,"d":"1.00"},{"v":15.7,"d":"15.70"},{"$nulls":7},{"v":-0.85,"d":"-0.850"},{"v":-0.85,"d":"-0.850"},-0.852,0,{"$nulls":8},"Ecocyc"]
[8,17.02655,"H3N","NH3",null,null,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__Purine metabolism__Glutamate metabolism__Glycine, serine and threonine metabolism__Cyanoamino acid metabolism__Nitrogen metabolism","map00330","C00014",null,"HMDB00051","AMMONIA","7664-41-7",7434,3189,"QGZKDVFQNNGYKY-UHFFFAOYSA-N","N",-1.18,-3.88,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,0.059,17.03,1,1,null,8.9,{"$nulls":13},{"v":-3.8,"d":"-3.800"},{"v":-2.63,"d":"-2.630"},-1.415,0,null,"Central","TBR"]
[9,17.02655,"H3N","NH4+",{"$nulls":4},"KEGG_Metacyc",null,null,"C01342",null,null,"AMMONIUM","14798-03-9",7435,null,"QGZKDVFQNNGYKY-UHFFFAOYSA-O","[NH4+]",-1.18,-3.88,{"v":2,"d":"2.00"},{"v":0,"d":"0.00"},0,0,0,0.055,18.03,1,0,1,8.9,{"$nulls":13},{"v":-3.8,"d":"-3.800"},{"v":-2.63,"d":"-2.630"},-1.415,0,{"$nulls":4},"PfApicyc",null,null,"Humancyc","Ecocyc"]
[10,18.01057,"H2O","H2O",null,null,"TBR","Energy Metabolism","KEGG_Metacyc_HMDB","Oxidative phosphorylation__Photosynthesis__Carbon fixation__Riboflavin metabolism","map00190","C00001",null,"HMDB02111","WATER","7732-18-5",5585,3194,"XLYOFNOQVPJJNP-UHFFFAOYSA-N","O",-0.85,-0.85,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.056,18.01,1,1,{"$nulls":7},{"v":15.7,"d":"15.70"},{"$nulls":7},{"v":-0.85,"d":"-0.850"},{"v":-0.85,"d":"-0.850"},-0.852,0,null,"Central","TBR"]
[11,{"v":18.9984,"d":"18.99840"},"F","Fluoride",null,6,null,null,"KEGG_Metacyc_HMDB",null,null,"C00742",null,"HMDB00662","F-","7782-41-4",5113,null,"KRHYYFGTRYWZRS-UHFFFAOYSA-M","[F-]",0.15,0.31,{"v":0,"d":"0.00"},1.68,0,0,0,{"v":0,"d":"0.000"},19,0,0,{"$nulls":6},{"v":1,"d":"1.00"},{"v":3.2,"d":"3.20"},{"$nulls":7},{"v":0.37,"d":"0.370"},{"v":0.37,"d":"0.370"},0.369,0]
[12,20.00623,"HF","Hydrofluoric acid",{"$nulls":4},"KEGG",null,null,"C16487",{"$nulls":3},"7664-39-3",null,null,"KRHYYFGTRYWZRS-UHFFFAOYSA-N","F",{"$nulls":28},0.369,0]
[13,21.98194,"Na","Sodium",null,null,"TBR",null,"KEGG_Metacyc_HMDB",null,null,"C01330",null,"HMDB00588","NA+","7440-23-5",9175,3192,"FKNQFGJONOIPTF-UHFFFAOYSA-N","[Na+]",-0.77,-0.77,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},22.99,0,0,1,{"$nulls":14},{"v":-0.77,"d":"-0.770"},{"v":-0.77,"d":"-0.770"},{"v":-0.77,"d":"-0.770"},0,null,null,"TBR"]
[14,22.47618,"[Zr]4+","Zirconium",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB01475",{"$nulls":4},"GBNDTYKAOXLLID-UHFFFAOYSA-N","[Zr+4]",null,null,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},89.9,0,0,1,{"$nulls":17},0]
[15,22.97777,"Mg","Mg2+",{"$nulls":3},"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","chlorophyll a degradation __ superpathway of bacteriochlorophyll a biosynthesis __ chlorophyllide a biosynthesis I __ chlorophyllide a biosynthesis II",null,"C00305",null,null,"MG+2",null,18420,null,"JLVVSXFLKOJNIY-UHFFFAOYSA-N","[Mg++]",-0.57,-0.57,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},23.99,0,0,1,{"$nulls":14},{"v":-0.57,"d":"-0.570"},{"v":-0.57,"d":"-0.570"},{"v":-0.57,"d":"-0.570"},0]
[16,25.97426,"Al","Al3+",null,7,null,null,"Metacyc",{"$nulls":5},"CPD-1484",null,49470,null,"REDXJYDRNCIFBQ-UHFFFAOYSA-N","[Al+3]",1.45,1.45,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},26.98,0,0,1,{"$nulls":14},{"v":1.45,"d":"1.450"},{"v":1.45,"d":"1.450"},{"v":1.45,"d":"1.450"},0]
[17,26.00307,"CN","Cyanide",null,null,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Cyanoamino acid metabolism","map00460","C00177",null,"HMDB02084","HCN","57-12-5",3969,null,"XFXPMWWXUTWYJX-UHFFFAOYSA-N","[C-]#N",-0.35,-0.35,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},26,0,1,{"$nulls":6},{"v":1,"d":"1.00"},{"v":9.5,"d":"9.50"},{"$nulls":7},{"v":-0.35,"d":"-0.350"},{"v":-0.34,"d":"-0.340"},-0.271,0,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc","Leishcyc",null,"Humancyc","Ecocyc"]
[18,26.01565,"C2H2","Acetylene",{"$nulls":3},"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Tetrachloroethene degradation","map00625","C01548",null,null,"ACETYLENE","74-86-2",2419,null,"HSFWRNGVRCDJHI-UHFFFAOYSA-N","C#C",-0.01,-0.01,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},26.02,0,0,{"$nulls":15},{"v":-0.01,"d":"-0.010"},{"v":-0.01,"d":"-0.010"},-0.012,0]
[19,{"v":27.0109,"d":"27.01090"},"CHN","Hydrogen cyanide",null,null,"Trypanocyc_TBR",null,"KEGG_Metacyc","linamarin degradation __ amygdalin and prunasin degradation __ dhurrin degradation __ lotaustralin degradation __ ethylene biosynthesis from methionine __ L-cysteine degradation III __ thiosulfate disproportionation III (rhodanese) _cyanide detoxification",null,"C01326",null,null,"HCN","74-90-8",5786,null,"LELOWRISYMNNSU-UHFFFAOYSA-N","C#N",-0.35,-0.35,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},27.01,0,1,{"$nulls":7},{"v":9.5,"d":"9.50"},{"$nulls":7},{"v":-0.35,"d":"-0.350"},{"v":-0.34,"d":"-0.340"},-0.271,0,null,null,"Trypanocyc_TBR","Pbcyc","PfApicyc","Leishcyc",null,"Humancyc","Ecocyc"]
[20,27.99492,"CO","CO",null,5.5,null,"Energy Metabolism","KEGG_Metacyc_HMDB","Methane metabolism","map00680","C00237",null,"HMDB01361","CARBON-MONOXIDE","630-08-0",3282,null,"UGFAIRIUMAVXCW-UHFFFAOYSA-N","[C]",0.15,0.15,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},12,0,0,{"$nulls":15},{"v":0.15,"d":"0.150"},{"v":0.15,"d":"0.150"},0.147,0,null,"Central",{"$nulls":4},"Yeastcyc","Humancyc","Ecocyc"]
[21,28.00615,"N2","Nitrogen",null,6,"TBR","Energy Metabolism","KEGG_Metacyc_HMDB","Nitrogen metabolism","map00910","C00697",null,"HMDB01371","NITROGEN-MOLECULE","7727-37-9",7593,null,"IJGRMHOSHXDMSA-UHFFFAOYSA-N","N#N",0.31,0.31,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},28.01,0,2,null,8.9,{"$nulls":13},{"v":0.31,"d":"0.310"},{"v":0.31,"d":"0.310"},0.312,0,null,"Central","TBR"]
[22,{"v":28.0313,"d":"28.03130"},"C2H4","Ethylene",null,5.5,"TBR","Amino Acid Metabolism","KEGG_Metacyc","Methionine metabolism__Tetrachloroethene degradation","map00271","C06547",null,null,"ETHYLENE-CMPD","74-85-1",4899,null,"VGGSQFUCUMXWEO-UHFFFAOYSA-N","C=C",1.11,1.11,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},28.03,0,0,{"$nulls":15},{"v":1.11,"d":"1.110"},{"v":1.11,"d":"1.110"},1.107,0,null,"Central","TBR","Pbcyc"]
[23,29.02655,"CH3N","imino-group",{"$nulls":4},"Metacyc",{"$nulls":5},"IMINO-GROUP",{"$nulls":3},"TWNLKGNZJNNACK-UHFFFAOYSA-N","C=N",-0.58,-3.87,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,0.034,29.03,1,1,null,12.1,{"$nulls":13},{"v":-3.87,"d":"-3.870"},{"v":-3.85,"d":"-3.850"},-3.397,0]
[24,29.97555,"[Sn]4+","Tin",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB01960",{"$nulls":4},"SYRHIZPPCHMRIT-UHFFFAOYSA-N","[Sn+4]",-0.5,-0.5,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},119.9,0,0,1,{"$nulls":14},{"v":-0.5,"d":"-0.500"},{"v":-0.5,"d":"-0.500"},{"v":-0.5,"d":"-0.500"},0]
[25,29.99799,"NO","Nitric oxide",null,null,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__Nitrogen metabolism","map00330","C00533",null,"HMDB03378","NITRIC-OXIDE","10102-43-9",7583,6912,"MWUXSHHQAYIFBG-UHFFFAOYSA-N","[N]=O",-0.7,-0.7,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},30,0,1,null,-2.9,{"$nulls":13},{"v":-0.7,"d":"-0.700"},{"v":-0.7,"d":"-0.700"},-0.703,0,null,"Central","TBR",null,"PfApicyc","Leishcyc",null,"Humancyc","Ecocyc"]
[26,30.01057,"CH2O","Formaldehyde",null,null,"TBR","Energy Metabolism","KEGG_Metacyc_HMDB","Methane metabolism","map00680","C00067",null,"HMDB01426","FORMALDEHYDE","50-00-0",5142,3198,"WSFSSNUMVMOOMR-UHFFFAOYSA-N","C=O",-0.47,-0.47,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},30.01,0,1,null,-6.5,{"$nulls":13},{"v":-0.47,"d":"-0.470"},{"v":-0.47,"d":"-0.470"},-0.467,0,null,"Central","TBR","Pbcyc","PfApicyc",null,"Yeastcyc","Humancyc","Ecocyc"]
[27,30.04695,"C2H6","ethane",null,5.5,null,null,"Metacyc","ethiin degradation",{"$nulls":4},"CPD-9312",null,42266,null,"OTMSDBZUPAUEDD-UHFFFAOYSA-N","CC",1.3,1.35,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},30.05,0,0,{"$nulls":15},{"v":1.35,"d":"1.350"},{"v":1.35,"d":"1.350"},1.353,0]
[28,{"v":31.0422,"d":"31.04220"},"CH5N","Methylamine",{"$nulls":3},"Energy Metabolism","KEGG_Metacyc_HMDB","Methane metabolism","map00680","C00218",null,"HMDB00164","METHYLAMINE","74-89-5",6864,3767,"BAVYZALUXZFZLV-UHFFFAOYSA-N","CN",-0.63,-3.66,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,0.032,31.04,1,1,null,10.1,{"$nulls":13},{"v":-3.65,"d":"-3.650"},{"v":-3.15,"d":"-3.150"},-1.736,0,null,"Central"]
[29,31.97207,"S","Sulfur",{"$nulls":3},"Energy Metabolism","KEGG_HMDB","Sulfur metabolism","map00920","C00087",null,"HMDB00598",null,"7704-34-9",9350,null,null,"[S--]",-0.04,-0.04,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},31.97,0,0,{"$nulls":6},{"v":1,"d":"1.00"},{"$nulls":8},{"v":-0.06,"d":"-0.060"},{"v":-0.72,"d":"-0.720"},-1.213,0,null,"Central"]
[30,31.98983,"O2","Oxygen",null,null,"TBR","Energy Metabolism","KEGG_Metacyc_HMDB","Oxidative phosphorylation__Photosynthesis__Riboflavin metabolism","map00190","C00007",null,"HMDB01377","OXYGEN-MOLECULE","7782-44-7",7860,3195,"MYMOFIZGZYHOMD-UHFFFAOYSA-N","O=O",-0.28,-0.28,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},31.99,0,2,{"$nulls":15},{"v":-0.28,"d":"-0.280"},{"v":-0.28,"d":"-0.280"},-0.277,0,null,"Central","TBR"]
[31,31.98983,"O2","O2.-",{"$nulls":4},"KEGG_Metacyc_HMDB",null,null,"C00704",null,"HMDB02168","SUPER-OXIDE",null,7710,null,"MXDZWXWHPVATGF-UHFFFAOYSA-N","[O][O-]",-0.36,-0.36,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},31.99,0,2,{"$nulls":6},{"v":1,"d":"1.00"},{"v":5.8,"d":"5.80"},{"$nulls":7},{"v":-0.54,"d":"-0.540"},{"v":-1.9,"d":"-1.900"},-2.678,0,{"$nulls":8},"Ecocyc"]
[32,32.02622,"CH4O","Methanol",null,null,"Trypanocyc_TBR","Energy Metabolism","KEGG_Metacyc_HMDB","Methane metabolism__Indole and ipecac alkaloid biosynthesis","map00680","C00132",null,"HMDB01875","METOH","67-56-1",6816,4201,"OKKJLVBELUTLKV-UHFFFAOYSA-N","CO",-0.52,-0.52,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.031,32.03,1,1,null,-2.5,{"$nulls":5},{"v":15.8,"d":"15.80"},{"$nulls":7},{"v":-0.52,"d":"-0.520"},{"v":-0.52,"d":"-0.520"},-0.519,0,null,"Central","Trypanocyc_TBR"]
[33,32.03745,"H4N2","Hydrazine",{"$nulls":3},"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Drug metabolism - other enzymes","map00983","C05361",null,null,"HYDRAZINE","302-01-2",5777,null,"OAKJQQAXSVQMHS-UHFFFAOYSA-N","NN",-1.03,-2.91,0.99,{"v":0,"d":"0.00"},0,0,0,0.062,32.04,2,2,null,5.4,{"v":-6.9,"d":"-6.90"},{"$nulls":12},{"v":-1.29,"d":"-1.290"},{"v":-1.04,"d":"-1.040"},-1.034,0]
[34,32.47656,"[Te]4+","Tellurium",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB01854",{"$nulls":4},"LHBANKJAFPUZQV-UHFFFAOYSA-N","[Te+4]",null,null,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},129.91,0,0,1,{"$nulls":17},0]
[35,33.02146,"H3NO","Hydroxylamine",null,null,"TBR","Energy Metabolism","KEGG_Metacyc_HMDB","Nitrogen metabolism","map00910","C00192",null,"HMDB03338","HYDROXYLAMINE","7803-49-8",5806,6894,"AVXURJPOCDRRFD-UHFFFAOYSA-N","NO",-0.74,-1.31,0.73,{"v":0,"d":"0.00"},0,0,0,0.061,33.02,2,2,null,3.9,{"v":-8.7,"d":"-8.70"},{"$nulls":4},{"v":17.6,"d":"17.60"},{"$nulls":7},{"v":-0.75,"d":"-0.750"},{"v":-0.74,"d":"-0.740"},-0.741,0,null,"Central","TBR"]
[36,33.98772,"H2S","Hydrogen sulfide",null,null,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Cysteine metabolism__Sulfur metabolism","map00272","C00283",null,"HMDB03276","HS","7783-06-04",5787,3193,"RWSOTUBLDIXVET-UHFFFAOYSA-N","S",-0.04,-0.04,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.029,33.99,1,0,{"$nulls":15},{"v":-0.06,"d":"-0.060"},{"v":-0.72,"d":"-0.720"},-1.213,0,null,"Central","Trypanocyc_TBR",null,null,"Leishcyc","Yeastcyc","Humancyc","Ecocyc"]
[37,34.00548,"H2O2","H2O2",{"$nulls":4},"KEGG_Metacyc_HMDB",null,null,"C00027",null,"HMDB03125","HYDROGEN-PEROXIDE","7722-84-1",5586,null,"MHAJPDPJQMAIIY-UHFFFAOYSA-N","OO",-0.45,-0.45,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.059,34.01,2,2,null,-4.2,{"v":-4.2,"d":"-4.20"},{"$nulls":4},{"v":11.5,"d":"11.50"},{"v":14.4,"d":"14.40"},{"$nulls":6},{"v":-0.45,"d":"-0.450"},{"v":-0.45,"d":"-0.450"},-0.449,0]
[38,34.02188,"CH3F","Fluoromethane",null,5.5,null,null,"KEGG",null,null,"C11147",{"$nulls":3},"593-53-3",5117,null,"NBVXSUQYWXRMNV-UHFFFAOYSA-N","CF",0.37,0.37,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},34.02,0,0,{"$nulls":15},{"v":0.37,"d":"0.370"},{"v":0.37,"d":"0.370"},0.373,0]
[39,34.96885,"Cl","Chloride",null,6,null,null,"KEGG_Metacyc_HMDB","tetrachloroethene degradation __ 3,5-dichlorocatechol degradation __ 1,4-dichlorobenzene degradation __ chlorosalicylate degradation __ 3,4,6-trichlorocatechol degradation __ 3,4-dichlorocatechol degradation __ carbon tetrachloride degradation II",null,"C00115",null,"HMDB00492","CL-",null,3616,null,"VEXZGXHMUGYJMC-UHFFFAOYSA-M","[Cl-]",0.61,0.83,{"v":0,"d":"0.00"},{"v":2,"d":"2.00"},0,0,0,{"v":0,"d":"0.000"},34.97,0,0,{"$nulls":6},{"v":1,"d":"1.00"},{"v":-7,"d":"-7.00"},{"$nulls":7},{"v":0.83,"d":"0.830"},{"v":0.83,"d":"0.830"},0.833,0,{"$nulls":8},"Ecocyc"]
[40,35.97668,"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","Cl",0.61,0.83,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},35.98,0,0,{"$nulls":7},{"v":-7,"d":"-7.00"},{"$nulls":7},{"v":0.83,"d":"0.830"},{"v":0.83,"d":"0.830"},0.833,0,null,null,"Trypanocyc",null,"PfApicyc",null,null,"Humancyc","Ecocyc"]
[41,{"v":36.1896,"d":"36.18960"},"[Ta]5+","Tantalum",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB04143",{"$nulls":4},"WTKKCYNZRWIVKL-UHFFFAOYSA-N","[Ta+5]",null,null,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},180.95,0,0,1,{"$nulls":17},0]
[42,37.95588,"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","[K+]",0.2,0.2,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},38.96,0,0,1,{"$nulls":14},{"v":0.2,"d":"0.200"},{"v":0.2,"d":"0.200"},{"v":0.2,"d":"0.200"},0]
[43,38.95477,"Ca","Calcium",null,null,"TBR",null,"KEGG_Metacyc_HMDB",null,null,"C00076",null,"HMDB00464","CA+2","7440-70-2",3308,null,"BHPQYMZQTOCNFJ-UHFFFAOYSA-N","[Ca++]",-0.57,-0.57,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},39.96,0,0,1,{"$nulls":14},{"v":-0.57,"d":"-0.570"},{"v":-0.57,"d":"-0.570"},{"v":-0.57,"d":"-0.570"},0,null,null,"TBR"]
[44,{"v":39.853,"d":"39.85300"},"CH3BN","cyanoborohydride",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD0-1399",{"$nulls":3},"IUDSCMPRPHGDII-UHFFFAOYSA-N","[B-]C#N",0.34,0.34,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},39.02802954,0,1,{"$nulls":15},0.338,0.338,0.338,0]
[45,{"v":40.0313,"d":"40.03130"},"C3H4","cyclopropene",null,5.5,null,null,"Metacyc","alliin degradation __ isoalliin degradation",{"$nulls":4},"CPD-9315",null,51205,null,"OOXWYYGXTJLWHA-UHFFFAOYSA-N","C1C=C1",0.93,0.97,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},40.03,0,0,{"$nulls":15},{"v":0.97,"d":"0.970"},{"v":0.97,"d":"0.970"},0.972,0]
[46,40.30127,"[Sb]3+","Antimony",null,7,null,null,"HMDB",{"$nulls":4},"HMDB04118",{"$nulls":4},"FAWGZAFXDJGWBB-UHFFFAOYSA-N","[Sb+3]",0.01,0.01,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},120.9,0,0,1,{"$nulls":14},{"v":0.01,"d":"0.010"},{"v":0.01,"d":"0.010"},0.006,0]
[47,{"v":42.0218,"d":"42.02180"},"CH2N2","Cyanamide",{"$nulls":3},"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Atrazine degradation","map00791","C01566",null,null,"CPD-657","420-04-2",3967,null,"XZMCDFZZKTWFGF-UHFFFAOYSA-N","NC#N",-0.64,-0.64,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.024,42.02,1,2,{"$nulls":7},{"v":10.9,"d":"10.90"},{"$nulls":7},{"v":-0.65,"d":"-0.650"},{"v":-0.65,"d":"-0.650"},-0.645,0]
[48,42.04695,"C3H6","Propene",null,5.5,null,null,"KEGG_Metacyc","propylene degradation",null,"C11505",null,null,"PROPENE",null,8486,null,"QQONPFPTGQHPMA-UHFFFAOYSA-N","CC=C",1.49,1.49,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},42.05,0,0,{"$nulls":15},{"v":1.49,"d":"1.490"},{"v":1.49,"d":"1.490"},1.493,0]
[49,43.00581,"CHNO","Cyanate",null,null,"TBR","Energy Metabolism","KEGG_Metacyc_HMDB","Nitrogen metabolism","map00910","C01417",null,"HMDB02078","CPD-69","420-05-3",3968,4001,"XLJMAIOERFSOGZ-UHFFFAOYSA-N","OC#N",-0.54,-3.3,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},0,0,0,0.023,43.01,1,2,null,-9.2,{"$nulls":5},{"v":0.4,"d":"0.40"},{"$nulls":7},{"v":-3.53,"d":"-3.530"},{"v":-3.54,"d":"-3.540"},-3.537,0,null,"Central","TBR",{"$nulls":5},"Ecocyc"]
[50,43.01705,"HN3","azide",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-2841","26628-22-8",29449,null,"JUINSXZKUKVTMD-UHFFFAOYSA-N","N=N#N",-0.41,-0.41,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.023,43.02,1,3,null,-4,{"$nulls":13},{"v":-0.41,"d":"-0.410"},{"v":-0.41,"d":"-0.410"},-0.406,0]
[51,{"v":43.0422,"d":"43.04220"},"C2H5N","Aziridine",{"$nulls":4},"KEGG_Metacyc",null,null,"C11687",null,null,"AZIRIDINE","151-56-4",2954,null,"NOWKCMXCCJGMRR-UHFFFAOYSA-N","C1CN1",-0.36,-3.58,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,0.023,43.04,1,1,null,8,{"$nulls":13},{"v":-2.82,"d":"-2.820"},{"v":-1.09,"d":"-1.090"},-0.409,0]
[52,43.98983,"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","map00020","C00011",null,"HMDB01967","CARBON-DIOXIDE","124-38-9",3283,3199,"CURLTUGMZLYLDI-UHFFFAOYSA-N","O=C=O",-0.28,-0.28,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},43.99,0,2,{"$nulls":15},{"v":-0.28,"d":"-0.280"},{"v":-0.28,"d":"-0.280"},-0.279,0,null,"Central","TBR"]
[53,44.00106,"N2O","Nitrous oxide",null,null,"TBR","Energy Metabolism","KEGG_Metacyc","Nitrogen metabolism","map00910","C00887",null,null,"NITROUS-OXIDE","10024-97-2",7598,null,"GQPLMRYTRLFLPF-UHFFFAOYSA-N","[O-][N+]#N",-0.22,-0.22,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},44,0,3,1,-6.8,{"$nulls":4},{"v":1,"d":"1.00"},{"$nulls":8},{"v":-0.22,"d":"-0.220"},{"v":-0.22,"d":"-0.220"},-0.221,0,null,"Central","TBR",{"$nulls":5},"Ecocyc"]
[54,44.02622,"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","map00010","C00084",null,"HMDB00990","ACETALD","75-07-0",2383,3200,"IKHGUXGNUITLKF-UHFFFAOYSA-N","CC=O",-0.38,-0.38,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},44.03,0,1,null,-6.9,{"$nulls":5},{"v":14.5,"d":"14.50"},{"$nulls":7},{"v":-0.38,"d":"-0.380"},{"v":-0.38,"d":"-0.380"},-0.382,0,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc","Leishcyc","Yeastcyc","Humancyc","Ecocyc"]
[55,44.02622,"C2H4O","Ethylene oxide",null,null,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG","Tetrachloroethene degradation","map00625","C06548",{"$nulls":3},"75-21-8",4900,null,"IAYPIBMASNFSPL-UHFFFAOYSA-N","C1CO1",-0.05,-0.05,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},44.03,0,1,null,-4.2,{"$nulls":13},{"v":-0.05,"d":"-0.050"},{"v":-0.05,"d":"-0.050"},-0.047,0,null,null,"TBR"]
[56,44.98563,"NO2","nitrogen dioxide",null,7.5,null,null,"Metacyc",{"$nulls":5},"NITROGEN-OXIDE","10102-44-0",29424,null,"OMBRFUXPXNIUCZ-UHFFFAOYSA-N","[O-][N+]=O",3.73,2.55,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},45.99,0,2,1,{"$nulls":5},{"v":1,"d":"1.00"},{"$nulls":8},{"v":2.55,"d":"2.550"},{"v":2.55,"d":"2.550"},2.554,0]
[57,44.99765,"CHO2","[FA] fatty acid",null,5,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01010000",{"$nulls":36},0]
[58,45.02146,"CH3NO","Formamide",null,null,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Cyanoamino acid metabolism__Nitrogen metabolism","map00460","C00488",null,"HMDB01536","FORMAMIDE","75-12-7",5143,4182,"ZHNUHDYFZUAESO-UHFFFAOYSA-N","NC=O",-1.08,-1.08,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.022,45.02,1,1,null,-1,{"$nulls":5},{"v":16.7,"d":"16.70"},{"$nulls":7},{"v":-1.08,"d":"-1.080"},{"v":-1.08,"d":"-1.080"},-1.079,0,null,"Central","TBR"]
[59,45.05785,"C2H7N","Dimethylamine",{"$nulls":3},"Energy Metabolism","KEGG_Metacyc_HMDB","Methane metabolism","map00680","C00543",null,"HMDB00087","DIMETHYLAMINE","124-40-3",4618,3758,"ROSDSFDQCJNGOL-UHFFFAOYSA-N","CNC",-0.19,-3.43,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,0.022,45.06,1,1,null,10.5,{"$nulls":13},{"v":-3.43,"d":"-3.430"},{"v":-3.07,"d":"-3.070"},{"v":-1.72,"d":"-1.720"},0,null,"Central",{"$nulls":5},"Humancyc"]
[60,45.05785,"C2H7N","Ethylamine",{"$nulls":4},"KEGG_Metacyc","atrazine degradation I (aerobic) __ superpathway of atrazine degradation",null,"C00797",null,null,"ETHANAMINE","75-04-7",4897,null,"QUSNBJAOOMFDIB-UHFFFAOYSA-N","CCN",-0.27,-3.3,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,0.022,45.06,1,1,null,10.2,{"$nulls":13},{"v":-3.29,"d":"-3.290"},{"v":-2.89,"d":"-2.890"},-1.513,0]
[61,46.00548,"CH2O2","Formate",null,null,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Pyruvate metabolism__Glyoxylate and dicarboxylate metabolism__Methane metabolism__Nitrogen metabolism","map00620","C00058","LMFA01010040","HMDB00142","FORMATE","64-18-6",24081,3202,"BDAGIHXWWSANSR-UHFFFAOYSA-N","OC=O",-0.27,-0.34,{"v":0,"d":"0.00"},0.15,0,0,0,0.022,46.01,1,2,{"$nulls":7},{"v":4.3,"d":"4.30"},{"$nulls":7},{"v":-1.53,"d":"-1.530"},{"v":-3.26,"d":"-3.260"},-3.775,0,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc","Leishcyc","Yeastcyc","Humancyc","Ecocyc"]
[62,46.04187,"C2H6O","Ethanol",null,null,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Glycolysis / Gluconeogenesis","map00010","C00469",null,"HMDB00108","ETOH","64-17-5",4879,3203,"LFQSCWFLJHTTHZ-UHFFFAOYSA-N","CCO",-0.16,-0.16,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.022,46.04,1,1,null,-2.2,{"$nulls":5},{"v":16.5,"d":"16.50"},{"$nulls":7},{"v":-0.16,"d":"-0.160"},{"v":-0.16,"d":"-0.160"},-0.162,0,null,"Central","TBR","Pbcyc","PfApicyc","Leishcyc","Yeastcyc","Humancyc","Ecocyc"]
[63,46.04187,"C2H6O","Methoxymethane",null,5.5,null,null,"KEGG",null,null,"C11144",{"$nulls":3},"115-10-6",6844,null,"LCGLNKUTAGEVQW-UHFFFAOYSA-N","COC",0.12,0.12,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},46.04,0,1,null,-4.1,{"$nulls":13},{"v":0.13,"d":"0.130"},{"v":0.13,"d":"0.130"},0.125,0]
[64,47.00073,"HNO2","Nitrite",null,6,"Trypanocyc_TBR","Energy Metabolism","KEGG_Metacyc_HMDB","Nitrogen metabolism","map00910","C00088",null,"HMDB02786","NITRITE","14797-65-0",7585,3201,"IOVCWXUNBOPUCH-UHFFFAOYSA-N","ON=O",0.17,-0.23,{"v":0,"d":"0.00"},{"v":0.6,"d":"0.60"},0,0,0,0.021,47,1,3,null,-3.5,{"$nulls":5},{"v":3.3,"d":"3.30"},{"$nulls":7},{"v":-1.8,"d":"-1.800"},{"v":-2.2,"d":"-2.200"},{"v":-2.21,"d":"-2.210"},0,null,"Central","Trypanocyc_TBR",null,"PfApicyc","Leishcyc",null,null,"Ecocyc"]
[65,47.00899,"BeF2","beryllium fluoride",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-1230","7787-49-7",null,null,"JZKFIPKXQBZXMW-UHFFFAOYSA-L","[F-][Be++][F-]",null,null,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},844.3,0,0,1,{"$nulls":5},{"v":1,"d":"1.00"},{"$nulls":11},0]
[66,47.03711,"CH5NO","o-methylhydroxylamine",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-7648",{"$nulls":3},"GMPKIPWJBDOURN-UHFFFAOYSA-N","CON",-0.15,-1.24,0.87,{"v":0,"d":"0.00"},0,0,0,0.021,47.04,1,2,null,4.3,{"$nulls":13},{"v":-0.39,"d":"-0.390"},{"v":-0.36,"d":"-0.360"},-0.363,0]
[67,47.03711,"CH5NO","N-methylhydroxylamine",{"$nulls":4},"Metacyc",{"$nulls":5},"N-METHYLHYDROXYLAMINE",{"$nulls":3},"CPQCSJYYDADLCZ-UHFFFAOYSA-N","CNO",-0.63,-1.92,0.96,{"v":0,"d":"0.00"},0,0,0,0.043,47.04,2,2,null,4.9,{"v":-7.6,"d":"-7.60"},{"$nulls":4},{"v":16.8,"d":"16.80"},{"$nulls":7},{"v":-0.61,"d":"-0.610"},{"v":-0.52,"d":"-0.520"},-0.517,0]
[68,48.00337,"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","CS",0.84,0.84,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.021,48,1,0,null,-9.4,{"$nulls":5},{"v":10.3,"d":"10.30"},{"$nulls":7},{"v":0.84,"d":"0.840"},{"v":0.84,"d":"0.840"},0.818,0,null,null,"TBR"]
[69,48.99284,"CNNa","NaCN",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-1610",null,33192,null,"RTVFYQXEHKQMKO-UHFFFAOYSA-N","[Na+][C-]#N",null,null,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},848.3,0,0,1,{"$nulls":5},{"v":1,"d":"1.00"},{"$nulls":11},0]
[70,49.93669,"V","V5+",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2010","22537-31-1",33003,null,"DIMMBYOINZRKMD-UHFFFAOYSA-N","[V+5]",null,null,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},50.94,0,0,1,{"$nulls":17},0]
[71,49.99233,"CH3Cl","methyl chloride",null,5.5,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","carbon tetrachloride degradation I",{"$nulls":4},"CPD-845","74-87-3",36014,null,"NEHMKBQYUWJMIP-UHFFFAOYSA-N","CCl",0.88,0.84,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},49.99,0,0,{"$nulls":15},{"v":0.84,"d":"0.840"},{"v":0.84,"d":"0.840"},0.836,0]
[72,50.93324,"Cr","Cr+2",{"$nulls":4},"Metacyc",{"$nulls":5},"CR+2",null,33006,null,"UZEDIBTVIIJELN-UHFFFAOYSA-N","[Cr++]",-0.16,-0.16,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},51.94,0,0,1,{"$nulls":14},{"v":-0.16,"d":"-0.160"},{"v":-0.16,"d":"-0.160"},-0.156,0]
[73,50.96377,"[ClO]-","Hypochlorite",null,6,null,null,"HMDB",{"$nulls":4},"HMDB01050",{"$nulls":3},"  .","WQYVRQLZKVEZGA-UHFFFAOYSA-N","[O-]Cl",0.32,0.32,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},50.96,0,1,null,-6,{"$nulls":4},{"v":1,"d":"1.00"},{"v":7.8,"d":"7.80"},{"$nulls":7},{"v":0.32,"d":"0.320"},{"v":0.16,"d":"0.160"},-0.919,0]
[74,50.98758,"ClH2N","NH4Cl",null,5.5,null,null,"KEGG_Metacyc",null,null,"D01139",null,null,"NH4CL",{"$nulls":3},"NLXLAEXVIDQMFP-UHFFFAOYSA-N","NCl",0.3,0.02,0.02,{"v":0,"d":"0.00"},0,0,0,{"v":0.02,"d":"0.020"},50.99,1,1,null,1.8,{"$nulls":13},{"v":0.03,"d":"0.030"},{"v":0.03,"d":"0.030"},0.025,0]
[75,53.02655,"C3H3N","Acrylonitrile",null,5.5,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Styrene degradation","map00643","C01998",null,null,"ACRYLONITRILE","107-13-1",2442,null,"NLHHRLWOUZZQLW-UHFFFAOYSA-N","C=CC#N",0.76,0.76,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},53.03,0,1,{"$nulls":15},{"v":0.76,"d":"0.760"},{"v":0.76,"d":"0.760"},0.758,0]
[76,53.93077,"Mn","Mn2+",{"$nulls":4},"KEGG_Metacyc","Photosynthesis","map00195","C00034",null,null,"MN+2","16397-91-4",29035,null,"PWHULOQIROXLJO-UHFFFAOYSA-N","[Mn++]",-0.16,-0.16,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},54.94,0,0,1,{"$nulls":14},{"v":-0.16,"d":"-0.160"},{"v":-0.16,"d":"-0.160"},-0.156,0]
[77,53.93077,"Mn","Mn+3",{"$nulls":4},"Metacyc",{"$nulls":5},"MN+3","14546-48-6",29041,null,"MMIPFLVOWGHZQD-UHFFFAOYSA-N","[Mn+3]",-0.16,-0.16,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},54.94,0,0,1,{"$nulls":14},{"v":-0.16,"d":"-0.160"},{"v":-0.16,"d":"-0.160"},-0.156,0]
[78,54.01057,"C3H2O","2-Propyn-1-al",null,null,"TBR","Carbohydrate Metabolism","KEGG_HMDB","Propanoate metabolism","map00640","C05985",null,"HMDB06803",null,null,1271,null,"IJNJLGFTSIAHEA-UHFFFAOYSA-N","C#CC=O",-0.06,-0.06,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},54.01,0,1,null,-6.9,{"$nulls":5},{"v":18.8,"d":"18.80"},{"$nulls":7},{"v":-0.06,"d":"-0.060"},{"v":-0.06,"d":"-0.060"},-0.059,0,null,"Central","TBR"]
[79,54.04695,"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","C=CC=C",1.66,1.63,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},54.05,0,0,{"$nulls":15},{"v":1.63,"d":"1.630"},{"v":1.63,"d":"1.630"},1.634,0]
[80,54.92767,"Fe","Fe2+",null,null,"Trypanocyc",null,"KEGG_Metacyc","Porphyrin and chlorophyll metabolism","map00860","C14818",null,null,"FE+2",null,29033,null,"CWYNVVGOOAEACU-UHFFFAOYSA-N","[Fe++]",-0.77,-0.77,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},55.93,0,0,1,{"$nulls":14},{"v":-0.77,"d":"-0.770"},{"v":-0.77,"d":"-0.770"},{"v":-0.77,"d":"-0.770"},0,null,null,"Trypanocyc","Pbcyc","PfApicyc","Leishcyc",null,"Humancyc","Ecocyc"]
[81,54.92767,"Fe","Fe3+",null,null,"Trypanocyc",null,"KEGG_Metacyc","Porphyrin and chlorophyll metabolism","map00860","C14819",null,null,"FE+3",null,29034,null,"VTLYFUHAOXGGBS-UHFFFAOYSA-N","[Fe+3]",-0.77,-0.77,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},55.93,0,0,1,{"$nulls":14},{"v":-0.77,"d":"-0.770"},{"v":-0.77,"d":"-0.770"},{"v":-0.77,"d":"-0.770"},0,null,null,"Trypanocyc",{"$nulls":4},"Humancyc","Ecocyc"]
[82,{"v":55.0422,"d":"55.04220"},"C3H5N","propionitrile",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD-8860",{"$nulls":3},"FVSKHRXBFJPNKK-UHFFFAOYSA-N","CCC#N",0.3,0.54,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},55.04,0,1,{"$nulls":15},{"v":0.54,"d":"0.540"},{"v":0.54,"d":"0.540"},0.535,0]
[83,55.95751,"OCa","Calcium oxide",{"$nulls":3},"Xenobiotics Drugs etc","KEGG",null,null,"C13140",{"$nulls":3},"1305-78-8",31344,null,"ODINCKMPIJJUCX-UHFFFAOYSA-N","O=[Ca]",-0.85,-0.85,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},55.96,0,1,null,-0.2,{"$nulls":13},{"v":-0.85,"d":"-0.850"},{"v":-0.85,"d":"-0.850"},-0.851,0]
[84,55.96645,"HOK","Potassium hydroxide",{"$nulls":3},"Xenobiotics Drugs etc","KEGG",null,null,"C12568",{"$nulls":3},"1310-58-3",32035,null,"KWYUFKZDYYNOTN-UHFFFAOYSA-M","[OH-].[K+]",-0.85,-0.85,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},0,0,0,0.018,55.97,1,1,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":15.7,"d":"15.70"},{"$nulls":7},{"v":-0.85,"d":"-0.850"},{"v":-0.85,"d":"-0.850"},-0.852,0]
[86,56.02622,"C3H4O","2-Propyn-1-ol",null,null,"TBR","Carbohydrate Metabolism","KEGG","Propanoate metabolism","map00640","C05986",{"$nulls":3},"107-19-7",1272,null,"TVDSBUOJIPERQY-UHFFFAOYSA-N","OCC#C",-0.37,-0.37,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.018,56.03,1,1,null,-3.7,{"$nulls":5},{"v":13.6,"d":"13.60"},{"$nulls":7},{"v":-0.37,"d":"-0.370"},{"v":-0.37,"d":"-0.370"},-0.373,0,null,"Central","TBR"]
[85,56.02622,"C3H4O","Acrolein",null,5.5,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Drug metabolism - cytochrome P450","map00982","C01471",null,null,"ACROLEIN","107-02-8",2434,null,"HGINCPLSRVDWNT-UHFFFAOYSA-N","C=CC=O",0.37,0.37,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},56.03,0,1,null,-4.3,{"$nulls":13},{"v":0.37,"d":"0.370"},{"v":0.37,"d":"0.370"},0.374,0]
[87,56.92807,"Ni","Ni2+",null,7,null,null,"KEGG_Metacyc","factor 430 biosynthesis",null,"C00291",null,null,"NI+2",null,49786,null,"PXHVJJICTQNCMI-UHFFFAOYSA-N","[Ni++]",0.16,0.16,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},57.94,0,0,1,{"$nulls":14},{"v":0.16,"d":"0.160"},{"v":0.16,"d":"0.160"},0.156,0]
[88,57.05785,"C3H7N","Cyclopropylamine",{"$nulls":4},"KEGG_Metacyc","N-cyclopropylmelamine degradation",null,"C14150",null,null,"CPD-7406","765-30-0",null,null,"HTJDQJBWANPRPF-UHFFFAOYSA-N","NC1CC1",-0.16,-3.19,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,0.018,57.06,1,1,null,10.1,{"$nulls":13},{"v":-3.18,"d":"-3.180"},{"v":-2.67,"d":"-2.670"},-1.252,0]
[89,57.92592,"Co","Co2+",null,7,null,"Metabolism of Cofactors and Vitamins","KEGG_Metacyc","adenosylcobalamin biosynthesis II (late cobalt incorporation) __ adenosylcobalamin biosynthesis I (early cobalt insertion)",null,"C00175",null,null,"CO+2","22541-53-3",48828,null,"XLJKHNWPARRRJB-UHFFFAOYSA-N","[Co++]",0.23,0.23,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},58.93,0,0,1,{"$nulls":14},{"v":0.23,"d":"0.230"},{"v":0.23,"d":"0.230"},{"v":0.23,"d":"0.230"},0]
[90,57.92592,"Co","Co1+",null,7,null,null,"Metacyc",{"$nulls":5},"CO+1","7440-48-4",27638,null,"BFVNPAKTAJENJQ-UHFFFAOYSA-N","[Co+]",0.23,0.23,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},58.93,0,0,1,{"$nulls":14},{"v":0.23,"d":"0.230"},{"v":0.23,"d":"0.230"},{"v":0.23,"d":"0.230"},0]
[91,57.92592,"Co","Co3+",null,7,null,null,"Metacyc",{"$nulls":5},"CO+3","22541-63-5",49415,null,"JAWGVVJVYSANRY-UHFFFAOYSA-N","[Co+3]",0.23,0.23,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},58.93,0,0,1,{"$nulls":14},{"v":0.23,"d":"0.230"},{"v":0.23,"d":"0.230"},{"v":0.23,"d":"0.230"},0]
[92,57.95862,"ClNa","sodium chloride(aq)",{"$nulls":4},"Metacyc",{"$nulls":5},"NACL",null,26710,null,"FAPWRFPIFSIZLT-UHFFFAOYSA-M","[Na+][Cl-]",-0.87,-0.87,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},57.96,0,0,1,{"$nulls":5},{"v":1,"d":"1.00"},{"$nulls":8},{"v":-0.87,"d":"-0.870"},{"v":-0.87,"d":"-0.870"},-0.866,0]
[93,58.00548,"C2H2O2","Glyoxal",{"$nulls":4},"KEGG_Metacyc",null,null,"C14448",null,null,"CPD-8887","107-22-2",null,null,"LEQAOMBKQFMDFZ-UHFFFAOYSA-N","O=CC=O",null,null,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},58.01,0,2,null,-7.8,{"$nulls":13},{"v":0,"d":"0.000"},{"v":0,"d":"0.000"},-0.004,0]
[94,58.04187,"C3H6O","Acetone",null,5.5,"TBR","Lipid Metabolism","KEGG_Metacyc_HMDB","Synthesis and degradation of ketone bodies__Propanoate metabolism","map00072","C00207",null,"HMDB01659","ACETONE","67-64-1",2398,3745,"CSCPPACGZOOCGX-UHFFFAOYSA-N","CC(C)=O",0.11,0.11,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},58.04,0,1,null,-7.2,{"$nulls":5},{"v":19.5,"d":"19.50"},{"$nulls":7},{"v":0.11,"d":"0.110"},{"v":0.11,"d":"0.110"},0.106,0,null,"Central","TBR"]
[95,58.04187,"C3H6O","Propanal",null,5.5,"TBR","Lipid Metabolism","KEGG_Metacyc_HMDB","Glycerolipid metabolism__Toluene and xylene degradation","map00561","C00479",null,"HMDB03366","CPD-665","123-38-6",8468,6906,"NBBJYMSMWIIQGU-UHFFFAOYSA-N","CCC=O",0.32,0.32,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},58.04,0,1,null,-6.9,{"$nulls":5},{"v":15.1,"d":"15.10"},{"$nulls":7},{"v":0.32,"d":"0.320"},{"v":0.32,"d":"0.320"},0.319,0,null,"Central","TBR"]
[96,58.04187,"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","OCC=C",0.21,0.21,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.017,58.04,1,1,null,-2.3,{"$nulls":5},{"v":16.2,"d":"16.20"},{"$nulls":7},{"v":0.21,"d":"0.210"},{"v":0.21,"d":"0.210"},0.213,0]
[97,58.04187,"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","C[C@@H]1CO1",0.37,0.37,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},58.04,0,1,null,-4.2,{"$nulls":13},{"v":0.37,"d":"0.370"},{"v":0.37,"d":"0.370"},{"v":0.37,"d":"0.370"},0]
[98,58.04187,"C3H6O","(S)-1,2-Epoxypropane",null,5.5,null,null,"KEGG_Metacyc","propylene degradation",null,"C11507",null,null,"S-12-EPOXYPROPANE","16088-62-3",369,null,"GOOHAUXETOMSMM-VKHMYHEASA-N","C[C@H]1CO1",0.37,0.37,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},58.04,0,1,null,-4.2,{"$nulls":13},{"v":0.37,"d":"0.370"},{"v":0.37,"d":"0.370"},{"v":0.37,"d":"0.370"},0]
[99,58.98297,"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","SC#N",0.51,-0.63,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},0,0,0,0.017,58.98,1,1,{"$nulls":7},{"v":0.5,"d":"0.50"},{"$nulls":7},{"v":-0.64,"d":"-0.640"},{"v":-0.64,"d":"-0.640"},-0.637,0,null,null,"Trypanocyc",null,"PfApicyc","Leishcyc","Yeastcyc","Humancyc","Ecocyc"]
[100,59.03711,"C2H5NO","Aminoacetaldehyde",{"$nulls":3},"Amino Acid Metabolism","KEGG_Metacyc","Taurine and hypotaurine metabolism","map00430","C06735",null,null,"CPD-1772",null,2647,null,"LYIIBVSRGJSHAV-UHFFFAOYSA-N","NCC=O",-1.31,-4.32,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},1,0,0,0.017,59.04,1,2,null,7.8,{"v":-7.6,"d":"-7.60"},{"$nulls":4},{"v":16.6,"d":"16.60"},{"$nulls":7},{"v":-3.54,"d":"-3.540"},{"v":-1.86,"d":"-1.860"},-1.333,0,null,"Central",{"$nulls":6},"Ecocyc"]
[101,59.03711,"C2H5NO","Acetamide",{"$nulls":4},"KEGG_Metacyc",null,null,"C06244",null,null,"ACETAMIDE","60-35-5",2385,null,"DLFVBJFMPXGRIB-UHFFFAOYSA-N","CC(N)=O",-1.03,-1.03,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.017,59.04,1,1,null,-1.3,{"$nulls":5},{"v":16.7,"d":"16.70"},{"$nulls":7},{"v":-1.03,"d":"-1.030"},{"v":-1.03,"d":"-1.030"},{"v":-1.03,"d":"-1.030"},0]
[102,59.03711,"C2H5NO","Acetaldehyde oxime",{"$nulls":3},"Amino Acid Metabolism","KEGG_HMDB","Cyanoamino acid metabolism","map00460","C02658",null,"HMDB03656",null,null,2384,6972,"FZENGILVLUJGJX-NSCUHMNNSA-N","C\\C=N\\O",-0.37,-0.57,0.36,{"v":0,"d":"0.00"},0,0,0,0.017,59.04,1,2,null,3.3,{"$nulls":5},{"v":11.5,"d":"11.50"},{"$nulls":7},{"v":-0.38,"d":"-0.380"},{"v":-0.37,"d":"-0.370"},-0.374,0,null,"Central"]
[103,59.03711,"C2H5NO","NMF",{"$nulls":4},"KEGG_HMDB",null,null,"C11489",null,"HMDB01122",null,"123-39-7",7438,null,"ATHHXGZTWNVVOU-UHFFFAOYSA-N","CNC=O",-0.86,-0.86,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.017,59.04,1,1,null,-0.8,{"$nulls":5},{"v":16.5,"d":"16.50"},{"$nulls":7},{"v":-0.86,"d":"-0.860"},{"v":-0.86,"d":"-0.860"},-0.855,0]
[104,59.04835,"CH5N3","Guanidine",{"$nulls":4},"Metacyc_HMDB",{"$nulls":4},"HMDB01842","CPD0-1470","306-60-5",2514,6342,"ZRALSGWEFCBTJO-UHFFFAOYSA-N","NC(N)=N",-1.24,-3.65,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,0.051,59.05,3,3,null,12.6,{"v":-3.2,"d":"-3.20"},{"$nulls":12},{"v":-3.65,"d":"-3.650"},{"v":-3.65,"d":"-3.650"},-3.622,0]
[105,{"v":59.0735,"d":"59.07350"},"C3H9N","Trimethylamine",null,6,null,"Energy Metabolism","KEGG_Metacyc_HMDB","Methane metabolism","map00680","C00565",null,"HMDB00906","TRIMETHYLAMINE","75-50-3",9732,3772,"GETQZCLCWQTVFV-UHFFFAOYSA-N","CN(C)C",0.19,-3.31,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},59.07,0,1,null,9.6,{"$nulls":13},{"v":-3.21,"d":"-3.210"},{"v":-1.97,"d":"-1.970"},-0.486,0,null,"Central",{"$nulls":6},"Ecocyc"]
[106,{"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","CC(C)N",0.15,-2.89,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,0.017,59.07,1,1,null,10.4,{"$nulls":13},{"v":-2.88,"d":"-2.880"},{"v":-2.58,"d":"-2.580"},-1.286,0]
[107,{"v":59.0735,"d":"59.07350"},"C3H9N","propylamine",null,6,null,null,"Metacyc",{"$nulls":5},"CPD-9379",null,39870,null,"WGYKZJWCGVVSQN-UHFFFAOYSA-N","CCCN",0.2,-2.78,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},1,0,0,0.017,59.07,1,1,null,10.2,{"$nulls":13},{"v":-2.77,"d":"-2.770"},{"v":-2.36,"d":"-2.360"},-0.979,0]
[108,59.96699,"COS","Carbonyl sulfide",null,5.5,null,null,"KEGG_Metacyc","carbon disulfide oxidation I (anaerobic) __ carbon disulfide oxidation II (aerobic) __ carbon tetrachloride degradation III __ thiocyanate degradation II",null,"C07331",null,null,"CARBONYL-SULFIDE","463-58-1",3402,null,"JJWKPURADFRFRB-UHFFFAOYSA-N","O=C=S",0.83,0.83,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},59.97,0,1,{"$nulls":15},{"v":0.83,"d":"0.830"},{"v":0.83,"d":"0.830"},0.833,0]
[109,60.02113,"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","map00010","C00033","LMFA01010002","HMDB00042","ACET","64-19-7",15366,3206,"QTBSBXVTEAMEQO-UHFFFAOYSA-N","CC(O)=O",-0.22,-0.26,{"v":0,"d":"0.00"},0.08,0,0,0,0.017,60.02,1,2,{"$nulls":7},{"v":4.5,"d":"4.50"},{"$nulls":7},{"v":-1.22,"d":"-1.220"},{"v":-3,"d":"-3.000"},-3.704,0,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc","Leishcyc","Yeastcyc","Humancyc","Ecocyc"]
[110,60.02113,"C2H4O2","Glycolaldehyde",null,null,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Pentose and glucuronate interconversions__Glyoxylate and dicarboxylate metabolism__Vitamin B6 metabolism__Folate biosynthesis","map00040","C00266",null,"HMDB03344","GLYCOLALDEHYDE","141-46-8",5474,3205,"WGCNASOHLSPBMP-UHFFFAOYSA-N","OCC=O",-1.2,-1.2,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.017,60.02,1,2,null,-3.1,{"v":-7.5,"d":"-7.50"},{"$nulls":4},{"v":14.2,"d":"14.20"},{"v":19.9,"d":"19.90"},{"$nulls":6},{"v":-1.2,"d":"-1.200"},{"v":-1.2,"d":"-1.200"},-1.199,0,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc",null,"Yeastcyc",null,"Ecocyc"]
[111,60.03236,"CH4N2O","Urea",null,null,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__Purine metabolism__Pyrimidine metabolism__Atrazine degradation","map00330","C00086",null,"HMDB00294","UREA","57-13-6",9888,6,"XSQUKJJJFZCRTK-UHFFFAOYSA-N","NC(N)=O",-1.36,-1.36,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.033,60.03,2,1,null,-2.4,{"$nulls":5},{"v":15.7,"d":"15.70"},{"$nulls":7},{"v":-1.36,"d":"-1.360"},{"v":-1.36,"d":"-1.360"},-1.364,0,null,"Central","Trypanocyc_TBR",null,"PfApicyc","Leishcyc","Yeastcyc","Humancyc","Ecocyc"]
[112,60.05752,"C3H8O","Propan-2-ol",null,5.5,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Propanoate metabolism","map00640","C01845",null,"HMDB00863","ISO-PROPANOL","67-63-0",8467,4192,"KFZMGEQAYNKOFK-UHFFFAOYSA-N","CC(C)O",0.25,0.25,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.017,60.06,1,1,null,-1.8,{"$nulls":5},{"v":17.3,"d":"17.30"},{"$nulls":7},{"v":0.26,"d":"0.260"},{"v":0.26,"d":"0.260"},0.255,0,null,"Central","TBR"]
[113,60.05752,"C3H8O","Propane-1-ol",null,5.5,"TBR","Lipid Metabolism","KEGG_Metacyc_HMDB","Glycerolipid metabolism","map00561","C05979",null,"HMDB00820","PROPANOL","71-23-8",8472,5783,"BDERNNFJNOPAEC-UHFFFAOYSA-N","CCCO",0.36,0.36,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.017,60.06,1,1,null,-2,{"$nulls":5},{"v":16.8,"d":"16.80"},{"$nulls":7},{"v":0.36,"d":"0.360"},{"v":0.36,"d":"0.360"},0.361,0,null,"Central","TBR"]
[114,60.06875,"C2H8N2","ethylenediamine",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-3682","333-18-6",null,null,"PIICEJLVQHRZGT-UHFFFAOYSA-N","NCCN",-1.4,-7.36,{"v":2,"d":"2.00"},{"v":0,"d":"0.00"},1,0,0,0.033,60.07,2,2,null,9.7,{"v":7,"d":"7.00"},{"$nulls":12},{"v":-5.91,"d":"-5.910"},{"v":-3.78,"d":"-3.780"},-2.191,0]
[115,60.99257,"CHO3","HCO3-",null,6,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","valine degradation I __ 2,4-dinitrotoluene degradation __ 4-toluenecarboxylate degradation __ biotin biosynthesis III __ biotin biosynthesis I __ incomplete reductive TCA cycle __ itaconate biosynthesis __ methylmalonyl pathway",null,"C00288",null,"HMDB00595","HCO3","144-55-8",5589,null,"BVKZGUZCCUSVTD-UHFFFAOYSA-M","OC([O-])=O",0.25,0.25,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},0,0,0,0.016,60.99,1,3,{"$nulls":6},{"v":1,"d":"1.00"},{"v":6.1,"d":"6.10"},{"v":10.6,"d":"10.60"},{"$nulls":6},{"v":0.14,"d":"0.140"},{"v":-1.11,"d":"-1.110"},-2.607,0,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc","Leishcyc","Yeastcyc","Humancyc","Ecocyc"]
[116,60.99862,"CH3NS","thioformamide",null,6.5,null,null,"Metacyc",{"$nulls":5},"THIOFORMAMIDE",{"$nulls":3},"CYEBJEDOHLIWNP-UHFFFAOYSA-N","NC=S",0.07,-1.56,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},0,0,0,0.016,61,1,0,null,16.1,{"$nulls":5},{"v":-4.9,"d":"-4.90"},{"$nulls":7},{"v":-1.56,"d":"-1.560"},{"v":-1.56,"d":"-1.560"},{"v":-1.56,"d":"-1.560"},0]
[117,61.01638,"CH3NO2","Carbamate",null,null,"TBR","Energy Metabolism","KEGG_Metacyc_HMDB","Nitrogen metabolism","map00910","C01563",null,"HMDB03551","CARBAMATE","463-77-4",3386,6950,"KXDHJXZQYSOELW-UHFFFAOYSA-N","NC(O)=O",-0.56,-0.7,{"v":0,"d":"0.00"},0.28,0,0,0,0.033,61.02,2,2,{"$nulls":7},{"v":3.9,"d":"3.90"},{"$nulls":7},{"v":-2.14,"d":"-2.140"},{"v":-3.76,"d":"-3.760"},-4.074,0,null,"Central","TBR",{"$nulls":5},"Ecocyc"]
[118,61.01638,"CH3NO2","nitromethane",null,7.5,null,null,"Metacyc",{"$nulls":5},"CPD-8133",{"$nulls":3},"LYGJENNIWJXYER-UHFFFAOYSA-N","C[N+]([O-])=O",0.29,0.02,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},61.02,0,2,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":8.3,"d":"8.30"},{"$nulls":7},{"v":0.02,"d":"0.020"},{"v":-0.03,"d":"-0.030"},-0.751,0]
[119,61.05276,"C2H7NO","Ethanolamine",null,null,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Aminophosphonate metabolism__Glycerophospholipid metabolism","map00440","C00189",null,"HMDB00149","ETHANOL-AMINE","141-43-5",4880,3207,"HZAXFHJVJLSVMW-UHFFFAOYSA-N","NCCO",-1.32,-4.35,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},1,0,0,0.033,61.05,2,2,null,9.6,{"v":-2.5,"d":"-2.50"},{"$nulls":4},{"v":15.6,"d":"15.60"},{"$nulls":7},{"v":-4.31,"d":"-4.310"},{"v":-3.42,"d":"-3.420"},-1.976,0,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc","Leishcyc","Yeastcyc","Humancyc","Ecocyc"]
[120,61.92233,"Cu","Cu+",null,7,null,null,"Metacyc",{"$nulls":5},"CU+",null,49552,null,"VMQMZMRVKUZKQL-UHFFFAOYSA-N","[Cu+]",0.16,0.16,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},62.93,0,0,1,{"$nulls":14},{"v":0.16,"d":"0.160"},{"v":0.16,"d":"0.160"},0.156,0,{"$nulls":8},"Ecocyc"]
[121,61.98782,"[NO3]-","Peroxynitrite",null,6,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB02179","CPD0-1395",null,25941,null,"CMFNMSMUKZHDEY-UHFFFAOYSA-M","[O-]ON=O",0.32,0.32,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},1,0,0,{"v":0,"d":"0.000"},61.99,0,3,null,-5.5,{"v":-6.5,"d":"-6.50"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":6.6,"d":"6.60"},{"$nulls":7},{"v":0.28,"d":"0.280"},{"v":-0.58,"d":"-0.580"},-1.794,0]
[122,61.99233,"C2H3Cl","Vinyl chloride",null,5.5,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Tetrachloroethene degradation","map00625","C06793",null,null,"VINYL-CHLORIDE","75-01-4",9990,null,"BZHJMEDXRYGGRV-UHFFFAOYSA-N","ClC=C",1.42,1.42,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},61.99,0,0,{"$nulls":15},{"v":1.42,"d":"1.420"},{"v":1.42,"d":"1.420"},1.424,0,null,null,"TBR"]
[123,{"v":62.0004,"d":"62.00040"},"CH2O3","Carbonic acid",null,5.5,"TBR","Energy Metabolism","KEGG_Metacyc_HMDB","Nitrogen metabolism","map00910","C01353",null,"HMDB03538","H2CO3","463-79-6",3401,6944,"BVKZGUZCCUSVTD-UHFFFAOYSA-N","OC(O)=O",0.25,0.25,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.032,62,2,3,{"$nulls":7},{"v":6.1,"d":"6.10"},{"v":10.6,"d":"10.60"},{"$nulls":6},{"v":0.14,"d":"0.140"},{"v":-1.11,"d":"-1.110"},-2.607,0,null,"Central","TBR",{"$nulls":5},"Ecocyc"]
[124,62.01163,"H2N2O2","Hyponitrite",{"$nulls":4},"KEGG_Metacyc",null,null,"C01818",null,null,"CPD-1541","14448-38-5",5838,null,"NFMHSPWHNQRFNR-UHFFFAOYSA-N","ONN=O",-0.41,-0.41,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.032,62.01,2,3,null,-0.4,{"v":-3.2,"d":"-3.20"},{"v":-5.5,"d":"-5.50"},{"$nulls":3},{"v":8.8,"d":"8.80"},{"v":14.6,"d":"14.60"},{"$nulls":6},{"v":-0.41,"d":"-0.410"},{"v":-0.31,"d":"-0.310"},0.318,0]
[125,62.01679,"C2H3FO","Fluoroacetaldehyde",{"$nulls":4},"KEGG",null,null,"C15488",{"$nulls":3},"1544-46-3",null,null,"YYDWYJJLVYDJLV-UHFFFAOYSA-N","FCC=O",-0.31,-0.31,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},62.02,0,1,null,-7.6,{"$nulls":5},{"v":11.4,"d":"11.40"},{"$nulls":7},{"v":-0.31,"d":"-0.310"},{"v":-0.31,"d":"-0.310"},{"v":-0.31,"d":"-0.310"},0]
[126,62.01752,"BH3O3","borate",{"$nulls":4},"KEGG_Metacyc",null,null,"C12486",null,null,"BORATE",null,33118,null,"KGBXLFKZBHKPEV-UHFFFAOYSA-N","OB(O)O",-0.51,-0.51,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.048,62.02,3,3,null,-5.3,{"v":-5.3,"d":"-5.30"},{"v":-5.3,"d":"-5.30"},{"$nulls":3},{"v":8.7,"d":"8.70"},{"v":12.1,"d":"12.10"},{"v":15.8,"d":"15.80"},{"$nulls":5},{"v":-0.51,"d":"-0.510"},{"v":-0.53,"d":"-0.530"},-0.981,0]
[127,62.01902,"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","CSC",1.22,1.22,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},62.02,0,0,null,-9.9,{"$nulls":13},{"v":1.22,"d":"1.220"},{"v":1.22,"d":"1.220"},1.224,0,{"$nulls":4},"PfApicyc",null,null,"Humancyc","Ecocyc"]
[128,62.01902,"C2H6S","ethanethiol",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD-10467",{"$nulls":3},"DNJIEGIFACGWOD-UHFFFAOYSA-N","CCS",0.88,1.09,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.016,62.02,1,0,null,-9.5,{"$nulls":5},{"v":10.2,"d":"10.20"},{"$nulls":7},{"v":1.09,"d":"1.090"},{"v":1.09,"d":"1.090"},1.067,0]
[129,62.03678,"C2H6O2","Ethylene glycol",null,null,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Tetrachloroethene degradation__Glyoxylate and dicarboxylate metabolism","map00625","C01380",null,null,"GLYCOL","107-21-1",5473,null,"LYCAIKOWRPUZTN-UHFFFAOYSA-N","OCCO",-1.21,-1.21,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.032,62.04,2,2,null,-2.7,{"v":-2.7,"d":"-2.70"},{"$nulls":4},{"v":14.8,"d":"14.80"},{"v":16.4,"d":"16.40"},{"$nulls":6},{"v":-1.21,"d":"-1.210"},{"v":-1.21,"d":"-1.210"},-1.209,0,null,null,"TBR",{"$nulls":5},"Ecocyc"]
[130,62.92187,"Zn","Zn2+",null,7,null,null,"KEGG_Metacyc",null,null,"C00038",null,null,"ZN+2","7440-66-6",29105,null,"HCHKCACWOHOZIP-UHFFFAOYSA-N","[Zn++]",0.16,0.16,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},63.93,0,0,1,{"$nulls":14},{"v":0.16,"d":"0.160"},{"v":0.16,"d":"0.160"},0.156,0]
[131,{"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","[Cu++]",0.16,0.16,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},62.93,0,0,1,{"$nulls":14},{"v":0.16,"d":"0.160"},{"v":0.16,"d":"0.160"},0.156,0,{"$nulls":8},"Ecocyc"]
[132,62.99564,"HNO3","Nitrate",null,7.5,"Trypanocyc_TBR","Energy Metabolism","KEGG_Metacyc_HMDB","Nitrogen metabolism","map00910","C00244",null,"HMDB02878","NITRATE","7697-37-2",7580,3208,"GRYLNZFGIOXLOG-UHFFFAOYSA-N","O[N+]([O-])=O",0.03,-2.35,{"v":1,"d":"1.00"},{"v":2,"d":"2.00"},0,0,0,0.016,63,1,3,1,-6.1,{"v":-10,"d":"-10.00"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":-1.4,"d":"-1.40"},{"$nulls":7},{"v":-2.35,"d":"-2.350"},{"v":-2.35,"d":"-2.350"},-2.348,0,null,"Central","Trypanocyc_TBR",null,"PfApicyc","Leishcyc",null,null,"Ecocyc"]
[133,{"v":63.9619,"d":"63.96190"},"O2S","Sulfur dioxide",null,5.5,"TBR","Amino Acid Metabolism","KEGG_Metacyc","Cysteine metabolism","map00272","C09306",null,null,"SULFUR-DIOXIDE","7446-09-05",9351,null,"RAHZWNYVWXNFOC-UHFFFAOYSA-N","O=S=O",0.32,0.32,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},63.96,0,2,{"$nulls":15},{"v":0.32,"d":"0.320"},{"v":0.32,"d":"0.320"},0.317,0,null,"Central","TBR",{"$nulls":5},"Ecocyc"]
[134,63.97142,"HO2P","hypophosphite",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-3704","10039-56-2",44951,null,"GQZXNSPRSGFJLY-UHFFFAOYSA-M","OP=O",-0.59,-2.85,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},0,0,0,0.016,63.97,1,2,{"$nulls":7},{"v":-4.1,"d":"-4.10"},{"$nulls":7},{"v":-2.85,"d":"-2.850"},{"v":-2.85,"d":"-2.850"},-2.851,0]
[135,64.96678,"CKN","potassium cyanide",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-7082",null,33191,null,"YUZRZFQHUCKACF-UHFFFAOYSA-N","[K+][C-]#N",null,null,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},847.3,0,0,1,{"$nulls":5},{"v":1,"d":"1.00"},{"$nulls":11},0]
[136,65.98707,"H3O2P","Phosphinate",{"$nulls":3},"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C05339",null,null,"CPD-27","6303-21-5",8138,null,"ACVYVLVWPXVTIT-UHFFFAOYSA-N","[O-]P=O",-0.59,-2.85,{"v":0,"d":"0.00"},{"v":2,"d":"2.00"},0,0,0,{"v":0,"d":"0.000"},62.96,0,2,{"$nulls":6},{"v":1,"d":"1.00"},{"v":-4.1,"d":"-4.10"},{"$nulls":7},{"v":-2.85,"d":"-2.850"},{"v":-2.85,"d":"-2.850"},-2.851,0]
[137,{"v":67.0422,"d":"67.04220"},"C4H5N","crotononitrile",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD-8861",{"$nulls":3},"NKKMVIVFRUYPLQ-UHFFFAOYSA-N","CC=CC#N",1.27,1.14,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},67.04,0,1,{"$nulls":15},{"v":1.14,"d":"1.140"},{"v":1.14,"d":"1.140"},1.144,0]
[138,67.96651,"HO2Cl","Chlorite",null,6,null,null,"KEGG_Metacyc_HMDB",null,null,"C01486",null,"HMDB02077","CHLORITE",null,3618,null,"QBWCMBCROVPCKQ-UHFFFAOYSA-N","O[Cl]=O",0.18,-2.2,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},0,0,0,0.015,67.97,1,2,{"$nulls":7},{"v":-4.6,"d":"-4.60"},{"$nulls":7},{"v":-2.2,"d":"-2.200"},{"v":-2.2,"d":"-2.200"},-2.197,0]
[139,68.02622,"C4H4O","3-Butyn-1-al",null,null,"TBR","Carbohydrate Metabolism","KEGG_HMDB","Butanoate metabolism","map00650","C06145",null,"HMDB06853",null,"52844-23-2",null,null,"OGQNOIVDVXRWRE-UHFFFAOYSA-N","O=CCC#C",-0.13,-0.13,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},68.03,0,1,null,-7.2,{"$nulls":5},{"v":16.2,"d":"16.20"},{"$nulls":7},{"v":-0.13,"d":"-0.130"},{"v":-0.13,"d":"-0.130"},-0.127,0,null,"Central","TBR"]
[140,68.02622,"C4H4O","Furan",null,5.5,null,null,"KEGG",null,null,"C14275",{"$nulls":3},"110-00-9",34767,null,"YLQBMQCUIZJEEH-UHFFFAOYSA-N","c1ccoc1",1.11,1.11,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},68.03,0,0,null,-3,{"$nulls":13},{"v":1.11,"d":"1.110"},{"v":1.11,"d":"1.110"},1.113,0]
[141,68.03745,"C3H4N2","Imidazole",{"$nulls":4},"KEGG_Metacyc_HMDB",null,null,"C01589",null,"HMDB01525","IMIDAZOLE-RING","288-32-4",5872,4190,"RAXXELZNTBOGNW-UHFFFAOYSA-N","N1C=CN=C1",-0.15,-0.74,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,1,0,0.015,68.04,1,1,null,7,{"$nulls":5},{"v":13.4,"d":"13.40"},{"$nulls":7},{"v":-0.7,"d":"-0.700"},{"v":-0.24,"d":"-0.240"},-0.148,0]
[142,68.03745,"C3H4N2","Pyrazole",null,5.5,null,null,"KEGG_Metacyc","beta-pyrazole-1-ylalanine biosynthesis",null,"C00481",null,null,"PYRAZOLE","288-13-1",8658,null,"WTKZEGDFNFYCGP-UHFFFAOYSA-N","N1C=CC=N1",0.28,0.26,0.04,{"v":0,"d":"0.00"},0,1,0,0.015,68.04,1,1,null,2.2,{"$nulls":5},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":0.28,"d":"0.280"},{"v":0.28,"d":"0.280"},0.277,0]
[143,{"v":68.0626,"d":"68.06260"},"C5H8","Isoprene",null,5.5,"TBR",null,"KEGG_Metacyc",null,null,"C16521",null,null,"CPD-9436","78-79-5",35194,null,"RRHGJUQNOFWUDK-UHFFFAOYSA-N","CC(=C)C=C",1.81,1.88,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},68.06,0,0,{"$nulls":15},{"v":1.88,"d":"1.880"},{"v":1.88,"d":"1.880"},1.877,0,null,null,"TBR"]
[144,69.05785,"C4H7N","1-Pyrroline",null,6,"Trypanocyc","Amino Acid Metabolism","KEGG_Metacyc","Arginine and proline metabolism","map00330","C15668",null,null,"CPD-6124","5724-81-2",36781,null,"ZVJHJDDKYZXRJI-UHFFFAOYSA-N","C1CC=NC1",0.08,-3.33,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},69.06,0,1,null,8.7,{"$nulls":13},{"v":-2.9,"d":"-2.900"},{"v":-1.21,"d":"-1.210"},-0.087,0,null,"Central","Trypanocyc",{"$nulls":4},"Humancyc"]
[145,69.05785,"C4H7N","Isobutyronitrile",null,7.998932297480515,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","CC(C)C#N",1.08,1.08,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},69.06,0,1,{"$nulls":15},{"v":1.08,"d":"1.080"},{"v":1.08,"d":"1.080"},1.078,0]
[146,70.00548,"C3H2O2","Propynoate",null,9.90116325899267,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","beta-Alanine metabolism__Propanoate metabolism","map00410","C00804",null,"HMDB06804","CPD-661","471-25-0",8503,4117,"UORVCLMRJXCDCP-UHFFFAOYSA-N","C#CC(O)=O",0.1,-1.42,{"v":0,"d":"0.00"},0.97,0,0,0,0.014,70.01,1,2,{"$nulls":7},{"v":2,"d":"2.00"},{"$nulls":7},{"v":-3.12,"d":"-3.120"},{"v":-3.43,"d":"-3.430"},{"v":-3.43,"d":"-3.430"},0,null,"Central","TBR"]
[147,70.04187,"C4H6O","3-Butyn-1-ol",null,9.016643114161914,"TBR","Carbohydrate Metabolism","KEGG","Butanoate metabolism","map00650","C06146",{"$nulls":3},"927-74-2",1460,null,"OTJZCIYGRUNXTP-UHFFFAOYSA-N","OCCC#C",-0.08,-0.08,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.014,70.04,1,1,null,-2.2,{"$nulls":5},{"v":16.3,"d":"16.30"},{"$nulls":7},{"v":-0.09,"d":"-0.090"},{"v":-0.09,"d":"-0.090"},-0.085,0,null,"Central","TBR"]
[148,70.04187,"C4H6O","crotonaldehyde",null,8.024966310050342,null,null,"Metacyc",{"$nulls":5},"CPD-7600",{"$nulls":3},"MLUCVPSAIODCQM-NSCUHMNNSA-N","CC=CC=O",0.52,0.76,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},70.04,0,1,null,-4.1,{"$nulls":13},{"v":0.76,"d":"0.760"},{"v":0.76,"d":"0.760"},0.761,0]
[149,70.04187,"C4H6O","but-3-en-2-one",null,7.984366743645053,null,null,"Metacyc","DMNT biosynthesis",{"$nulls":4},"CPD-8847",null,48058,null,"FUSUHKVFWTUUBE-UHFFFAOYSA-N","CC(=O)C=C",1.13,0.86,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},70.04,0,1,null,-4.7,{"$nulls":5},{"v":19.9,"d":"19.90"},{"$nulls":7},{"v":0.86,"d":"0.860"},{"v":0.86,"d":"0.860"},0.863,0]
[150,{"v":70.0531,"d":"70.05310"},"C3H6N2","beta-Aminopropionitrile",null,15.733638857216581,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","beta-Alanine metabolism__Cyanoamino acid metabolism","map00410","C05670",null,"HMDB04101","BETA-AMINOPROPIONITRILE","151-18-8",10351,7017,"AGSPXMVUFBBBMO-UHFFFAOYSA-N","NCCC#N",-0.85,-3.87,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},1,0,0,0.014,70.05,1,2,null,10.2,{"$nulls":13},{"v":-3.12,"d":"-3.120"},{"v":-1.43,"d":"-1.430"},-0.882,0,null,"Central","TBR"]
[151,{"v":70.0531,"d":"70.05310"},"C3H6N2","alpha-Aminopropiononitrile",null,15.297831692131565,"TBR","Amino Acid Metabolism","KEGG","Cyanoamino acid metabolism","map00460","C05714",{"$nulls":4},10212,null,"UAMZETBJZRERCQ-UHFFFAOYSA-N","CC(N)C#N",-0.52,-3.3,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,0.014,70.05,1,2,null,6.6,{"$nulls":13},{"v":-1.69,"d":"-1.690"},{"v":-0.59,"d":"-0.590"},-0.523,0,null,"Central","TBR"]
[152,{"v":70.0531,"d":"70.05310"},"C3H6N2","2-pyrazoline",null,13.028694788606506,null,null,"Metacyc","beta-pyrazole-1-ylalanine biosynthesis",{"$nulls":4},"2-PYRAZOLINE",{"$nulls":3},"MCGBIXXDQFWVDW-UHFFFAOYSA-N","C1CC=NN1",-0.28,-1.67,0.93,{"v":0,"d":"0.00"},0,0,0,0.014,70.05,1,2,null,4.6,{"$nulls":5},{"v":19.9,"d":"19.90"},{"$nulls":7},{"v":-0.56,"d":"-0.560"},{"v":-0.51,"d":"-0.510"},-0.504,0]
[153,70.07825,"C5H10","butylene",null,7.345116923285878,null,null,"Metacyc",{"$nulls":5},"CPD-9111",{"$nulls":3},"YWAKXRMUMFPDSH-UHFFFAOYSA-N","CCCC=C",2.27,2.38,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},70.08,0,0,{"$nulls":15},{"v":2.38,"d":"2.380"},{"v":2.38,"d":"2.380"},2.383,0]
[154,71.03711,"C3H5NO","Acrylamide",null,9.120208821807642,"Trypanocyc","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Styrene degradation","map00643","C01659",null,"HMDB04296","ACRYLAMIDE","79-06-1",2441,null,"HRPVXLWXLXDGHG-UHFFFAOYSA-N","NC(=O)C=C",-0.27,-0.27,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.014,71.04,1,1,null,0.8,{"$nulls":5},{"v":16.7,"d":"16.70"},{"$nulls":7},{"v":-0.27,"d":"-0.270"},{"v":-0.27,"d":"-0.270"},-0.274,0,null,null,"Trypanocyc"]
[155,{"v":71.0735,"d":"71.07350"},"C4H9N","3-Buten-1-amine",null,13.82027050596288,null,null,"KEGG",null,null,"C12244",{"$nulls":6},"ASVKKRLMJCWVQF-UHFFFAOYSA-N","NCCC=C",0.39,-2.64,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},2,0,0,0.014,71.07,1,1,null,10.2,{"$nulls":13},{"v":-2.63,"d":"-2.630"},{"v":-2.19,"d":"-2.190"},-0.802,0]
[156,{"v":71.0735,"d":"71.07350"},"C4H9N","pyrrolidine",null,14.937108023513193,null,null,"Metacyc",{"$nulls":5},"PYRROLIDINE","123-75-1",null,null,"RWRDLPDLKQPQOW-UHFFFAOYSA-O","C1CCNC1",0.12,-3.03,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,0.014,71.07,1,1,null,11.4,{"$nulls":13},{"v":-3.03,"d":"-3.030"},{"v":-2.96,"d":"-2.960"},-2.132,0]
[157,72.00337,"C3H4S","thioacrolein",null,7.659889698699869,null,null,"Metacyc","alliin degradation",{"$nulls":4},"CPD-9293",{"$nulls":3},"GPRPXLGCWOJFQZ-UHFFFAOYSA-N","C=CC=S",1.39,1.71,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},72,0,0,{"$nulls":15},{"v":1.71,"d":"1.710"},{"v":1.71,"d":"1.710"},1.705,0]
[159,72.02113,"C3H4O2","Methylglyoxal",null,8.26240153552898,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Pyruvate metabolism","map00260","C00546",null,"HMDB01167","METHYL-GLYOXAL","78-98-8",6875,3211,"AIJULSRZWUXGPQ-UHFFFAOYSA-N","CC(=O)C=O",0.2,0.2,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},72.02,0,2,null,-8,{"$nulls":5},{"v":16.4,"d":"16.40"},{"$nulls":7},{"v":0.2,"d":"0.200"},{"v":0.2,"d":"0.200"},0.196,0,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc","Leishcyc","Yeastcyc","Humancyc","Ecocyc"]
[158,72.02113,"C3H4O2","Propenoate",null,8.707648838783099,"Trypanocyc","Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Styrene degradation","map00643","C00511","LMFA01030193",null,"ACRYLATE","79-10-7",8487,null,"NIXOWILDQLNWCW-UHFFFAOYSA-N","OC(=O)C=C",0.53,0.51,{"v":0,"d":"0.00"},0.06,1,0,0,0.014,72.02,1,2,{"$nulls":7},{"v":4.7,"d":"4.70"},{"$nulls":7},{"v":-0.32,"d":"-0.320"},{"v":-2.09,"d":"-2.090"},-2.926,0,null,null,"Trypanocyc"]
[160,72.02113,"C3H4O2","enolaldehyde",null,9.049070505004751,null,null,"Metacyc",{"$nulls":5},"CPD-10807",{"$nulls":4},"OC(=C)C=O",-0.73,-0.14,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.014,72.02,1,2,null,-6,{"v":-6.3,"d":"-6.30"},{"$nulls":4},{"v":7,"d":"7.00"},{"$nulls":7},{"v":-0.16,"d":"-0.160"},{"v":-0.68,"d":"-0.680"},-2.119,0]
[161,72.02113,"C3H4O2","Malondialdehyde",null,8.533986118641586,null,null,"HMDB",{"$nulls":4},"HMDB06112",{"$nulls":4},"WSMYVTOQOOLQHP-UHFFFAOYSA-N","O=CCC=O",-0.65,-0.65,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},72.02,0,2,null,-6.8,{"v":-7.8,"d":"-7.80"},{"$nulls":4},{"v":6.7,"d":"6.70"},{"$nulls":7},{"v":-0.68,"d":"-0.680"},{"v":-1.44,"d":"-1.440"},-2.913,0]
[162,72.05752,"C4H8O","Butanal",null,7.922071547024684,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Butanoate metabolism","map00650","C01412",null,"HMDB03543","BUTANAL","123-72-8",3233,6947,"ZTQSAGDEMFDKMZ-UHFFFAOYSA-N","CCCC=O",0.76,0.76,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},72.06,0,1,null,-6.9,{"$nulls":5},{"v":15.7,"d":"15.70"},{"$nulls":7},{"v":0.76,"d":"0.760"},{"v":0.76,"d":"0.760"},0.763,0,null,"Central","TBR"]
[163,72.05752,"C4H8O","Methyl ethyl ketone",null,8.004600161330034,null,null,"KEGG_Metacyc_HMDB","lotaustralin degradation",null,"C02845",null,"HMDB00474","MEK","78-93-3",6858,5461,"ZWEHNKRNPOVVGH-UHFFFAOYSA-N","CCC(C)=O",0.81,0.81,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},72.06,0,1,null,-7.3,{"$nulls":5},{"v":19.7,"d":"19.70"},{"$nulls":7},{"v":0.81,"d":"0.810"},{"v":0.81,"d":"0.810"},0.807,0]
[164,72.05752,"C4H8O","isobutanal",null,7.984366743645053,null,"Amino Acid Metabolism","Metacyc","valine degradation II",{"$nulls":4},"CPD-7000",null,48943,null,"AMIMRNSIRUDHCM-UHFFFAOYSA-N","CC(C)C=O",0.61,0.86,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},72.06,0,1,null,-7,{"$nulls":5},{"v":15.6,"d":"15.60"},{"$nulls":7},{"v":0.86,"d":"0.860"},{"v":0.86,"d":"0.860"},0.862,0]
[165,72.05752,"C4H8O","Tetrahydrofuran",null,8.230031879872435,null,null,"HMDB",{"$nulls":4},"HMDB00246",{"$nulls":4},"WYURNTSHIVDZCO-UHFFFAOYSA-N","C1CCOC1",0.53,0.53,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},72.06,0,1,null,-4.1,{"$nulls":13},{"v":0.53,"d":"0.530"},{"v":0.53,"d":"0.530"},{"v":0.53,"d":"0.530"},0]
[166,72.06875,"C3H8N2","pyrazolidine",null,16.62348307971568,null,null,"Metacyc","beta-pyrazole-1-ylalanine biosynthesis",{"$nulls":4},"PYRAZOLIDINE",null,33138,null,"USPWKWBDZOARPV-UHFFFAOYSA-N","C1CNNC1",-0.31,-2.95,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,0.028,72.07,2,2,null,5.8,{"v":-4,"d":"-4.00"},{"$nulls":12},{"v":-1.18,"d":"-1.180"},{"v":-0.71,"d":"-0.710"},-0.698,0]
[167,{"v":72.0939,"d":"72.09390"},"C5H12","n-pentane",null,7.247976334674726,null,null,"Metacyc",{"$nulls":5},"CPD-9285",null,37830,null,"OFBQJSOFQDEBGM-UHFFFAOYSA-N","CCCCC",2.49,2.69,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},72.09,0,0,{"$nulls":15},{"v":2.69,"d":"2.690"},{"v":2.69,"d":"2.690"},2.687,0]
[168,73.01638,"C2H3NO2","Iminoglycine",null,11.068482939854272,null,"Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Thiamine metabolism","map00730","C15809",null,null,"CPD-12279","4472-12-02",53647,null,"TVMUHOAONWHJBV-UHFFFAOYSA-N","OC(=O)C=N",-0.77,-0.69,0.37,0.27,1,0,0,0.027,73.02,2,3,null,3.3,{"$nulls":5},{"v":3.9,"d":"3.90"},{"$nulls":7},{"v":-1.97,"d":"-1.970"},{"v":-3.45,"d":"-3.450"},-3.644,0]
[169,73.05276,"C3H7NO","Aminoacetone",null,15.677117627747005,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","map00260","C01888",null,"HMDB02134","AMINO-ACETONE","298-08-8",2648,6502,"BCDGQXUMWHRQCB-UHFFFAOYSA-N","CC(=O)CN",-0.82,-3.83,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},1,0,0,0.014,73.05,1,2,null,7.8,{"v":-7.8,"d":"-7.80"},{"$nulls":4},{"v":17.3,"d":"17.30"},{"$nulls":7},{"v":-3.08,"d":"-3.080"},{"v":-1.39,"d":"-1.390"},-0.847,0,null,"Central","Trypanocyc_TBR","Pbcyc",null,null,"Yeastcyc","Humancyc","Ecocyc"]
[171,73.05276,"C3H7NO","beta-Aminopropion aldehyde",null,15.696828686118295,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc","beta-Alanine metabolism","map00410","C05665",null,null,"CPD-6082",{"$nulls":3},"PCXDJQZLDDHMGX-UHFFFAOYSA-N","NCCC=O",-1.07,-4.1,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},2,0,0,0.014,73.05,1,2,null,9.7,{"v":-7.5,"d":"-7.50"},{"$nulls":4},{"v":14.2,"d":"14.20"},{"$nulls":7},{"v":-4.07,"d":"-4.070"},{"v":-3.28,"d":"-3.280"},-1.826,0,null,"Central","Trypanocyc_TBR",{"$nulls":4},"Humancyc"]
[170,73.05276,"C3H7NO","N,N-Dimethylformamide",null,8.775507607757273,null,null,"KEGG_Metacyc_HMDB",null,null,"C03134",null,"HMDB01888","CPD-581","68-12-2",7076,null,"ZMXDDKWLCZADIW-UHFFFAOYSA-N","CN(C)C=O",-0.63,-0.63,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},73.05,0,1,null,-0.6,{"$nulls":13},{"v":-0.63,"d":"-0.630"},{"v":-0.63,"d":"-0.630"},-0.632,0]
[172,73.05276,"C3H7NO","Acetone oxime",null,9.91487944510581,null,null,"KEGG_Metacyc",null,null,"C01995",null,null,"ACETONE-OXIME","127-06-0",2400,null,"PXAJQJMDEXJWFB-UHFFFAOYSA-N","CC(C)=NO",0.12,-0.07,0.35,{"v":0,"d":"0.00"},0,0,0,0.014,73.05,1,2,null,3.2,{"$nulls":5},{"v":11.8,"d":"11.80"},{"$nulls":7},{"v":0.11,"d":"0.110"},{"v":0.12,"d":"0.120"},0.115,0]
[173,73.05276,"C3H7NO","L-2-aminopropionaldehyde",null,15.57891411115822,null,null,"Metacyc","isopropylamine degradation",{"$nulls":4},"CPD-9375",{"$nulls":3},"QPMCUNAXNMSGTK-VKHMYHEASA-O","CC(N)C=O",-0.95,-3.76,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},1,0,0,0.014,73.05,1,2,null,8,{"v":-7.6,"d":"-7.60"},{"$nulls":4},{"v":17,"d":"17.00"},{"$nulls":7},{"v":-3.17,"d":"-3.170"},{"v":-1.47,"d":"-1.470"},-0.783,0]
[174,73.05276,"C3H7NO","propionamide",null,9.153452014649003,null,null,"Metacyc",{"$nulls":5},"PROPIONAMIDE",null,45422,null,"QLNJFJADRCOGBJ-UHFFFAOYSA-N","CCC(N)=O",-0.4,-0.33,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.014,73.05,1,1,null,-1,{"$nulls":5},{"v":16.9,"d":"16.90"},{"$nulls":7},{"v":-0.33,"d":"-0.330"},{"v":-0.33,"d":"-0.330"},{"v":-0.33,"d":"-0.330"},0]
[175,{"v":73.064,"d":"73.06400"},"C2H7N3","Methylguanidine",null,19.346382544903253,null,null,"KEGG_Metacyc_HMDB","creatinine degradation III",null,"C02294",null,"HMDB01522","CPD-593","471-29-4",6876,3768,"CHJJGSNFBQVOTG-UHFFFAOYSA-N","CNC(N)=N",-0.96,-3.37,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,0.041,73.06,3,3,null,12.8,{"v":-0.9,"d":"-0.90"},{"$nulls":12},{"v":-3.38,"d":"-3.380"},{"v":-3.37,"d":"-3.370"},-3.356,0]
[176,73.08915,"C4H11N","2-Methylpropanamine",null,13.850682832870469,null,null,"KEGG_Metacyc",null,null,"C02787",null,null,"CPD-630","78-81-9",1211,null,"KDSNLYIMUZNERS-UHFFFAOYSA-N","CC(C)CN",0.62,-2.41,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},1,0,0,0.014,73.09,1,1,null,10.2,{"$nulls":13},{"v":-2.41,"d":"-2.410"},{"v":-2.01,"d":"-2.010"},-0.635,0]
[177,73.08915,"C4H11N","butylamine",null,13.465882411361884,null,null,"Metacyc",{"$nulls":5},"BUTYLAMINE","109-73-9",null,null,"HQABUPZFAYXKJW-UHFFFAOYSA-O","CCCCN",0.59,-2.33,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},2,0,0,0.014,73.09,1,1,null,10.2,{"$nulls":13},{"v":-2.33,"d":"-2.330"},{"v":-1.91,"d":"-1.910"},-0.527,0]
[178,73.08915,"C4H11N","sec-butylamine",null,13.792349103915926,null,null,"Metacyc",{"$nulls":5},"CPD-3627","13952-84-6",null,null,"BHRZNVHARXXAHW-UHFFFAOYSA-N","CCC(C)N",0.61,-2.36,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},1,0,0,0.014,73.09,1,1,null,10.4,{"$nulls":13},{"v":-2.36,"d":"-2.360"},{"v":-2.07,"d":"-2.070"},-0.773,0]
[179,73.08915,"C4H11N","diethylamine",null,13.914081631859856,null,null,"Metacyc",{"$nulls":5},"DIETHYLAMINE","109-89-7",null,null,"HPNMFZURTQLUMO-UHFFFAOYSA-O","CCNCC",0.48,-2.72,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},2,0,0,0.014,73.09,1,1,null,10.6,{"$nulls":13},{"v":-2.72,"d":"-2.720"},{"v":-2.39,"d":"-2.390"},-1.063,0]
[180,{"v":73.0897,"d":"73.08970"},"C4H12N","tetramethylammonium",null,14.516183776814058,null,null,"Metacyc",{"$nulls":5},"CPD-7679","51-92-3",46020,null,"QEMXHQIAXOOASZ-UHFFFAOYSA-N","C[N+](C)(C)C",-4.42,-3.97,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},74.1,0,0,1,{"$nulls":14},{"v":-3.97,"d":"-3.970"},{"v":-3.97,"d":"-3.970"},-3.972,0]
[181,73.91432,"As","As+5",null,10.087265561455663,null,null,"Metacyc",{"$nulls":5},"AS+5",null,35829,null,"HAYXDMNJJFVXCI-UHFFFAOYSA-N","[As+5]",0.75,0.75,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},74.92,0,0,1,{"$nulls":14},{"v":0.75,"d":"0.750"},{"v":0.75,"d":"0.750"},{"v":0.75,"d":"0.750"},0]
[182,73.96807,"H2O2Ca","Calcium hydroxide",null,12.338653476508336,null,"Xenobiotics Drugs etc","KEGG",null,null,"C12277",{"$nulls":3},"1305-62-0",31341,null,"AXCZMVOFGPJBDE-UHFFFAOYSA-L","[OH-].[OH-].[Ca++]",-0.85,-0.85,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},0,0,0,0.014,73.97,1,1,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":15.7,"d":"15.70"},{"$nulls":7},{"v":-0.85,"d":"-0.850"},{"v":-0.85,"d":"-0.850"},-0.852,0]
[183,{"v":74.0004,"d":"74.00040"},"C2H2O3","Glyoxylate",null,9.53153674265525,"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","map00230","C00048",null,"HMDB00119","GLYOX","298-12-4",5509,3213,"HHLFWLYXYJOTON-UHFFFAOYSA-N","OC(=O)C=O",-0.13,-1.08,{"v":0,"d":"0.00"},0.89,1,0,0,0.014,74,1,3,null,-9.2,{"$nulls":5},{"v":2.6,"d":"2.60"},{"$nulls":7},{"v":-2.94,"d":"-2.940"},{"v":-3.64,"d":"-3.640"},-3.663,0,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc",null,"Yeastcyc","Humancyc","Ecocyc"]
[184,74.01565,"C6H2","Triacetylene",null,8.05619005617109,null,null,"KEGG",null,null,"C08463",{"$nulls":3},"3161-99-7",9662,null,"MZHROOGPARRVHS-UHFFFAOYSA-N","C#CC#CC#C",0.94,0.94,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},74.02,0,0,{"$nulls":15},{"v":0.94,"d":"0.940"},{"v":0.94,"d":"0.940"},0.936,0]
[185,74.03678,"C3H6O2","Propanoate",null,8.738199412133053,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Propanoate metabolism__Ethylbenzene degradation__Nicotinate and nicotinamide metabolism","map00640","C00163","LMFA01010003","HMDB00237","PROPIONATE","79-09-4",30768,3215,"XBDQKXXYIPTUBI-UHFFFAOYSA-N","CCC(O)=O",0.48,0.45,{"v":0,"d":"0.00"},0.05,1,0,0,0.014,74.04,1,2,{"$nulls":7},{"v":4.8,"d":"4.80"},{"$nulls":7},{"v":-0.34,"d":"-0.340"},{"v":-2.12,"d":"-2.120"},-2.976,0,null,"Central","TBR","Pbcyc","PfApicyc",null,null,"Humancyc","Ecocyc"]
[186,74.03678,"C3H6O2","(S)-Lactaldehyde",null,9.32363739903637,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Fructose and mannose metabolism__Pyruvate metabolism","map00051","C00424",null,"HMDB03052","LACTALD","598-35-6",421,3214,"BSABBBMNWQWLLU-VKHMYHEASA-N","C[C@H](O)C=O",-0.63,-0.63,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.014,74.04,1,2,null,-3.2,{"v":-7.6,"d":"-7.60"},{"$nulls":4},{"v":14,"d":"14.00"},{"$nulls":7},{"v":-0.63,"d":"-0.630"},{"v":-0.63,"d":"-0.630"},{"v":-0.63,"d":"-0.630"},0,null,"Central","TBR",null,null,"Leishcyc",null,"Humancyc","Ecocyc"]
[187,74.03678,"C3H6O2","Hydroxyacetone",null,9.370159127798537,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","map00260","C05235",null,"HMDB06961","ACETOL","116-09-6",5796,null,"XLSMFKSTNGKWQX-UHFFFAOYSA-N","CC(=O)CO",-0.71,-0.71,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.014,74.04,1,2,null,-3.3,{"v":-7.8,"d":"-7.80"},{"$nulls":4},{"v":13.9,"d":"13.90"},{"v":17.9,"d":"17.90"},{"$nulls":6},{"v":-0.71,"d":"-0.710"},{"v":-0.71,"d":"-0.710"},-0.711,0,null,"Central","TBR",{"$nulls":4},"Humancyc","Ecocyc"]
[188,74.03678,"C3H6O2","3-Hydroxypropanal",null,9.366637473666799,"TBR","Lipid Metabolism","KEGG_Metacyc_HMDB","Glycerolipid metabolism","map00561","C00969",null,"HMDB03453","HYDROXYPROPANAL","2134-29-4",1552,6935,"AKXKFZDCRYJKTF-UHFFFAOYSA-N","OCCC=O",-0.96,-0.96,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,0.014,74.04,1,2,null,-2.4,{"v":-7,"d":"-7.00"},{"$nulls":4},{"v":13.4,"d":"13.40"},{"v":15.6,"d":"15.60"},{"$nulls":6},{"v":-0.96,"d":"-0.960"},{"v":-0.96,"d":"-0.960"},-0.962,0,null,"Central","TBR",{"$nulls":5},"Ecocyc"]
[189,74.03678,"C3H6O2","(R)-Lactaldehyde",null,9.32363739903637,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Fructose and mannose metabolism__Pyruvate metabolism","map00051","C00937",null,"HMDB06458","CPD-358",null,340,null,"BSABBBMNWQWLLU-GSVOUGTGSA-N","C[C@@H](O)C=O",-0.63,-0.63,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.014,74.04,1,2,null,-3.2,{"v":-7.6,"d":"-7.60"},{"$nulls":4},{"v":14,"d":"14.00"},{"$nulls":7},{"v":-0.63,"d":"-0.630"},{"v":-0.63,"d":"-0.630"},{"v":-0.63,"d":"-0.630"},0,null,"Central","TBR"]
[190,74.03678,"C3H6O2","Glycidol",null,9.352656419996189,null,null,"KEGG",null,null,"C10920",{"$nulls":3},"556-52-5",5459,null,"CTKINSOISVBQLD-UHFFFAOYSA-N","OCC1CO1",-0.68,-0.68,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.014,74.04,1,2,null,-3,{"v":-4.2,"d":"-4.20"},{"$nulls":4},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":-0.68,"d":"-0.680"},{"v":-0.68,"d":"-0.680"},-0.677,0]
[191,74.03678,"C3H6O2","methylacetate",null,8.387800962463103,null,null,"Metacyc",{"$nulls":5},"METHYL-ACETATE","79-20-9",null,null,"KXKVLQRXCPHEJC-UHFFFAOYSA-N","COC(C)=O",-0.14,-0.08,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},74.04,0,1,null,-7,{"$nulls":13},{"v":-0.08,"d":"-0.080"},{"v":-0.08,"d":"-0.080"},-0.077,0]
[192,74.04801,"C2H6N2O","Acetylhydrazine",null,12.047063630879133,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - other enzymes","map00983","C07447",{"$nulls":3},"1068-57-1",2422,null,"OFLXLNCGODUUOT-UHFFFAOYSA-N","CC(=O)NN",-1.33,-1.53,0.37,{"v":0,"d":"0.00"},0,0,0,0.027,74.05,2,2,null,3.3,{"v":-9.2,"d":"-9.20"},{"$nulls":4},{"v":13.2,"d":"13.20"},{"$nulls":7},{"v":-1.33,"d":"-1.330"},{"v":-1.33,"d":"-1.330"},-1.327,0]
[193,74.04801,"C2H6N2O","N-Nitrosodimethylamine",null,9.290868017969427,null,null,"KEGG",null,null,"C14704",{"$nulls":3},"62-75-9",34874,null,"UMFJAHHVKNCGLG-UHFFFAOYSA-N","CN(C)N=O",0.04,0,0.51,{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},74.05,0,2,null,3.5,{"$nulls":13},{"v":0.04,"d":"0.040"},{"v":0.04,"d":"0.040"},0.039,0]
[194,74.04801,"C2H6N2O","N-Methylurea",null,10.603401739314522,null,"Biosynthesis of Secondary Metabolites","KEGG","Caffeine metabolism","map00232","C16363",{"$nulls":3},"598-50-5",null,null,"XGEGHDBEHXKFPX-UHFFFAOYSA-N","CNC(N)=O",-1.14,-1.14,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.027,74.05,2,1,null,-2.2,{"$nulls":5},{"v":15.7,"d":"15.70"},{"$nulls":7},{"v":-1.14,"d":"-1.140"},{"v":-1.14,"d":"-1.140"},{"v":-1.14,"d":"-1.140"},0]
[195,74.04801,"C2H6N2O","glycinamide",null,19.51046929771267,null,null,"Metacyc",{"$nulls":5},"GLYCINAMIDE","598-41-4",null,null,"BEBCJVAWIBVWNZ-UHFFFAOYSA-N","NCC(N)=O",-1.94,-4.98,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},1,0,0,0.027,74.05,2,2,null,8.1,{"v":-4.6,"d":"-4.60"},{"$nulls":4},{"v":16.4,"d":"16.40"},{"$nulls":7},{"v":-4.45,"d":"-4.450"},{"v":-2.77,"d":"-2.770"},-2.011,0]
[196,74.07317,"C4H10O","1-Butanol",null,8.443697180525323,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Butanoate metabolism","map00650","C06142",null,"HMDB04327","BUTANOL","71-36-3",612,7052,"LRHPLDYGYMQRHN-UHFFFAOYSA-N","CCCCO",0.81,0.81,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,0.014,74.07,1,1,null,-1.9,{"$nulls":5},{"v":17,"d":"17.00"},{"$nulls":7},{"v":0.81,"d":"0.810"},{"v":0.81,"d":"0.810"},0.805,0,null,"Central","TBR"]
[197,74.07317,"C4H10O","Isobutyl alcohol",null,8.602888738765278,null,"Amino Acid Metabolism","KEGG_Metacyc_HMDB","valine degradation II",null,"C14710",null,"HMDB06006","ISOBUTANOL","78-83-1",46645,null,"ZXEKIIBDNHEJCQ-UHFFFAOYSA-N","CC(C)CO",0.73,0.73,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.014,74.07,1,1,null,-1.8,{"$nulls":5},{"v":17.3,"d":"17.30"},{"$nulls":7},{"v":0.73,"d":"0.730"},{"v":0.73,"d":"0.730"},0.726,0,null,"Central"]
[198,74.07317,"C4H10O","Ether",null,7.8906203192739195,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C13240",null,null,"DIETHYLETHER","60-29-7",31565,null,"RTZKZFJDLAIYFH-UHFFFAOYSA-N","CCOCC",0.84,0.84,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},74.07,0,1,null,-4.1,{"$nulls":13},{"v":0.84,"d":"0.840"},{"v":0.84,"d":"0.840"},0.838,0]
[199,74.07317,"C4H10O","2-Butanol",null,8.578756132117357,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB11469","CPD-326",null,35687,null,"BTANRVKWQNVYAZ-UHFFFAOYSA-N","CCC(C)O",0.78,0.78,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.014,74.07,1,1,null,-1.6,{"$nulls":5},{"v":17.7,"d":"17.70"},{"$nulls":7},{"v":0.78,"d":"0.780"},{"v":0.78,"d":"0.780"},0.777,0]
[200,{"v":74.0844,"d":"74.08440"},"C3H10N2","1,3-Diaminopropane",null,36.10697778005997,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__beta-Alanine metabolism","map00330","C00986",null,"HMDB00002","CPD-313","109-76-2",519,3216,"XFNJVJPLKCPIBV-UHFFFAOYSA-N","NCCCN",-1.36,-7.43,{"v":2,"d":"2.00"},{"v":0,"d":"0.00"},2,0,0,0.027,74.08,2,2,null,10.5,{"v":8.7,"d":"8.70"},{"$nulls":12},{"v":-7.21,"d":"-7.210"},{"v":-5.44,"d":"-5.440"},-3.011,0,null,"Central","Trypanocyc_TBR",{"$nulls":3},"Yeastcyc","Humancyc"]
[201,75.03203,"C2H5NO2","Glycine",17.13,16.885578901451428,"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","map00120","C00037",null,"HMDB00123","GLY","56-40-6",5460,20,"DHMQDGOQFOQNFH-UHFFFAOYSA-N","NCC(O)=O",-3.55,-3.57,{"v":1,"d":"1.00"},0.94,1,0,0,0.027,75.03,2,3,null,9.2,{"$nulls":5},{"v":2.3,"d":"2.30"},{"$nulls":7},{"v":-3.55,"d":"-3.550"},{"v":-3.55,"d":"-3.550"},-3.725,0,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc","Leishcyc","Yeastcyc","Humancyc","Ecocyc"]
[202,75.03203,"C2H5NO2","Nitroethane",null,10.089272455332365,null,null,"KEGG_Metacyc",null,null,"C01837",null,null,"CPD-320","79-24-3",7589,null,"MCSAJNNLRCFZED-UHFFFAOYSA-N","CC[N+]([O-])=O",0.38,0.38,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},1,0,0,{"v":0,"d":"0.000"},75.03,0,2,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":8.7,"d":"8.70"},{"$nulls":7},{"v":0.38,"d":"0.380"},{"v":0.36,"d":"0.360"},-0.099,0]
[203,75.03203,"C2H5NO2","Acetohydroxamic acid",null,10.52194643169215,null,"Xenobiotics Drugs etc","KEGG",null,null,"C06808",{"$nulls":3},"546-88-3",2396,null,"RRUDCFGSUDOHDG-UHFFFAOYSA-N","CC(=O)NO",-1.03,-1.03,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.027,75.03,2,2,null,-5.4,{"v":-7.9,"d":"-7.90"},{"$nulls":4},{"v":8.9,"d":"8.90"},{"v":17.4,"d":"17.40"},{"$nulls":6},{"v":-1.03,"d":"-1.030"},{"v":-1.05,"d":"-1.050"},-1.361,0]
[204,75.04326,"CH5N3O","Semicarbazide",null,13.176800586638164,null,null,"KEGG_Metacyc",null,null,"C02077",null,null,"SEMICARBAZIDE","57-56-7",9102,null,"DUIOPKIIICUYRZ-UHFFFAOYSA-N","NNC(N)=O",-1.66,-1.8,0.28,{"v":0,"d":"0.00"},0,0,0,{"v":0.04,"d":"0.040"},75.04,3,2,null,3.1,{"v":-8.9,"d":"-8.90"},{"$nulls":4},{"v":12.8,"d":"12.80"},{"$nulls":7},{"v":-1.66,"d":"-1.660"},{"v":-1.66,"d":"-1.660"},{"v":-1.66,"d":"-1.660"},0]
[205,75.04326,"CH5N3O","hydroxyguanidine",null,19.708769625081725,null,null,"Metacyc",{"$nulls":5},"CPD-10150",null,43089,null,"WFBHRSAKANVBKH-UHFFFAOYSA-O","NC(N)=NO",-1,-3.65,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0.04,"d":"0.040"},75.04,3,4,null,7.6,{"v":-5.2,"d":"-5.20"},{"$nulls":4},{"v":13.6,"d":"13.60"},{"$nulls":7},{"v":-3.2,"d":"-3.200"},{"v":-1.67,"d":"-1.670"},-1.258,0]
[206,75.06841,"C3H9NO","(R)-1-Aminopropan-2-ol",null,17.63594644045383,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Porphyrin and chlorophyll metabolism","map00260","C03194",null,"HMDB12136","1-AMINO-PROPAN-2-OL","2799-16-8",303,4133,"HXKKHQJGJAFBHI-GSVOUGTGSA-N","C[C@@H](O)CN",-0.9,-3.93,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},1,0,0,0.027,75.07,2,2,null,9.6,{"v":-2.7,"d":"-2.70"},{"$nulls":4},{"v":15.3,"d":"15.30"},{"$nulls":7},{"v":-3.9,"d":"-3.900"},{"v":-3.04,"d":"-3.040"},-1.595,0,null,"Central","TBR","Pbcyc",{"$nulls":3},"Humancyc","Ecocyc"]
[207,75.06841,"C3H9NO","Trimethylamine N-oxide",null,14.882180457555304,null,"Energy Metabolism","KEGG_Metacyc_HMDB","Methane metabolism","map00680","C01104",null,"HMDB00925","TRIMENTHLAMINE-N-O","1184-78-7",9733,5876,"UYPYRKYUKCHHIB-UHFFFAOYSA-N","C[N+](C)(C)[O-]",-0.93,-1.01,1.93,{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},75.07,0,1,1,4.7,{"$nulls":4},{"v":1,"d":"1.00"},{"$nulls":8},{"v":-0.94,"d":"-0.940"},{"v":-0.93,"d":"-0.930"},-0.934,0,null,"Central",{"$nulls":6},"Ecocyc"]
[208,75.06841,"C3H9NO","1-Aminopropan-2-ol",null,17.63594644045383,null,null,"KEGG","superpathway of threonine metabolism __ aminopropanol biosynthesis __ aminopropanol phosphate biosynthesis",null,"C05771",{"$nulls":3},"78-96-6",null,null,"HXKKHQJGJAFBHI-UHFFFAOYSA-N","CC(O)CN",-0.9,-3.93,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},1,0,0,0.027,75.07,2,2,null,9.6,{"v":-2.7,"d":"-2.70"},{"$nulls":4},{"v":15.3,"d":"15.30"},{"$nulls":7},{"v":-3.9,"d":"-3.900"},{"v":-3.04,"d":"-3.040"},-1.595,0]
[209,75.06841,"C3H9NO","2-methoxyethylamine",null,15.03922078872483,null,null,"Metacyc",{"$nulls":5},"2-METHOXYETHYLAMINE",{"$nulls":3},"ASUDFOJKTJLAIK-UHFFFAOYSA-N","COCCN",-0.78,-3.71,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},2,0,0,0.013,75.07,1,2,null,9.4,{"v":-5.8,"d":"-5.80"},{"$nulls":12},{"v":-3.66,"d":"-3.660"},{"v":-2.68,"d":"-2.680"},-1.251,0]
[210,75.06841,"C3H9NO","N-monomethylethanolamine",null,17.52645249774965,null,null,"Metacyc","superpathway of choline biosynthesis __ choline biosynthesis II",{"$nulls":4},"CPD-5601",{"$nulls":3},"OPKOKAMJFNKNAS-UHFFFAOYSA-O","CNCCO",-0.95,-4.12,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},2,0,0,0.027,75.07,2,2,null,9.8,{"v":-2.5,"d":"-2.50"},{"$nulls":4},{"v":15.6,"d":"15.60"},{"$nulls":7},{"v":-4.09,"d":"-4.090"},{"v":-3.24,"d":"-3.240"},-1.756,0,{"$nulls":4},"PfApicyc"]
[211,75.06841,"C3H9NO","L-alaninol",null,17.63594644045383,null,null,"Metacyc","isopropylamine degradation",{"$nulls":4},"CPD-9374",{"$nulls":3},"BKMMTJMQCTUHRP-VKHMYHEASA-N","CC(N)CO",-0.94,-3.93,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},1,0,0,0.027,75.07,2,2,null,9.8,{"v":-2.7,"d":"-2.70"},{"$nulls":4},{"v":15.1,"d":"15.10"},{"$nulls":7},{"v":-3.91,"d":"-3.910"},{"v":-3.2,"d":"-3.200"},-1.754,0]
[212,75.94414,"CS2","carbon disulfide",null,7.6656800463369015,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","carbon tetrachloride degradation III __ carbon disulfide oxidation I (anaerobic) __ carbon disulfide oxidation II (aerobic)",{"$nulls":4},"CPD-844",null,23012,null,"QGJOPFRUJISHPQ-UHFFFAOYSA-N","S=C=S",2.17,1.95,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},75.94,0,0,{"$nulls":15},{"v":1.95,"d":"1.950"},{"v":1.95,"d":"1.950"},1.946,0]
[213,75.99829,"C2H4OS","Thioacetate",null,9.485296924307647,null,null,"KEGG_Metacyc",null,null,"C01857",null,null,"CPD-435","507-09-5",9547,null,"DUYAAUVXQSMXQP-UHFFFAOYSA-N","CC(S)=O",0.29,-0.85,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},0,0,0,0.013,76,1,1,{"$nulls":7},{"v":0.6,"d":"0.60"},{"$nulls":7},{"v":-0.85,"d":"-0.850"},{"v":-0.85,"d":"-0.850"},-0.853,0]
[214,76.00952,"CH4N2S","Thiourea",null,13.080046439477144,null,null,"KEGG_Metacyc",null,null,"C14415",null,null,"CPD-3741","62-56-6",35015,null,"UMGDCJDMYOKAJW-UHFFFAOYSA-N","NC(N)=S",-0.47,-0.49,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},0,0,0,0.026,76.01,2,0,null,32.9,{"$nulls":5},{"v":-3,"d":"-3.00"},{"v":7.4,"d":"7.40"},{"$nulls":6},{"v":-0.5,"d":"-0.500"},{"v":-0.78,"d":"-0.780"},-2.071,0]
[215,76.01605,"C2H4O3","Glycolate",null,10.44900956653758,"Trypanocyc_TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","gamma-Hexachlorocyclohexane degradation__Glyoxylate and dicarboxylate metabolism__1,2-Dichloroethane degradation","map00361","C00160","LMFA01050148","HMDB00115","GLYCOLLATE","79-14-1",5475,3219,"AEMRFAOFKBGASW-UHFFFAOYSA-N","OCC(O)=O",-1.04,-1.33,{"v":0,"d":"0.00"},0.48,1,0,0,0.026,76.02,2,3,null,-3.6,{"$nulls":5},{"v":3.5,"d":"3.50"},{"v":14.8,"d":"14.80"},{"$nulls":6},{"v":-3.01,"d":"-3.010"},{"v":-4.41,"d":"-4.410"},-4.565,0,null,null,"Trypanocyc_TBR",{"$nulls":4},"Humancyc","Ecocyc"]
[216,76.02728,"CH4N2O2","Hydroxyurea",null,11.674908577454527,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C07044",null,null,"HYDROXY-UREA","127-07-1",5816,4068,"VSNHCAURESNICA-UHFFFAOYSA-N","NC(=O)NO",-1.37,-1.37,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.039,76.03,3,2,null,-4.9,{"v":-8.8,"d":"-8.80"},{"$nulls":4},{"v":10.1,"d":"10.10"},{"v":14,"d":"14.00"},{"$nulls":6},{"v":-1.37,"d":"-1.370"},{"v":-1.37,"d":"-1.370"},-1.397,0]
[217,76.03467,"C3H8S","Trimethylsulfonium",null,10.681984232350992,null,null,"KEGG_Metacyc_HMDB","folate transformations",null,"C01008",null,"HMDB12295","TRIMETHYLSULFONIUM","2181-42-2",9736,null,"NRZWQKGABZFFKE-UHFFFAOYSA-N","C[S+](C)C",-0.08,-0.08,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},77.04,0,0,1,{"$nulls":14},{"v":-0.08,"d":"-0.080"},{"v":-0.08,"d":"-0.080"},-0.077,0,{"$nulls":4},"PfApicyc",null,null,"Humancyc"]
[218,76.03467,"C3H8S","Propane-1-thiol",null,8.161522106217372,null,null,"KEGG",null,null,"C08390",{"$nulls":3},"107-03-9",8473,null,"SUVIGLJNEAMWEG-UHFFFAOYSA-N","CCCS",1.61,1.61,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.013,76.03,1,0,null,-9.6,{"$nulls":5},{"v":10.2,"d":"10.20"},{"$nulls":7},{"v":1.61,"d":"1.610"},{"v":1.61,"d":"1.610"},1.588,0]
[219,76.03467,"C3H8S","Propane-2-thiol",null,8.366470530670858,null,null,"KEGG",null,null,"C08391",{"$nulls":3},"75-33-2",8474,null,"KJRCEJOSASVSRA-UHFFFAOYSA-N","CC(C)S",1.4,1.4,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.013,76.03,1,0,null,-9.7,{"$nulls":5},{"v":10.1,"d":"10.10"},{"$nulls":7},{"v":1.4,"d":"1.400"},{"v":1.4,"d":"1.400"},1.373,0]
[220,76.05243,"C3H8O2","Propane-1,2-diol",null,10.10683082174653,"TBR","Lipid Metabolism","KEGG_Metacyc_HMDB","Glycerolipid metabolism__Pyruvate metabolism","map00561","C00583",null,"HMDB01881","CPD-8891","57-55-6",8469,3220,"DNIAPMSPPWPWGF-UHFFFAOYSA-N","CC(O)CO",-0.79,-0.79,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.026,76.05,2,2,null,-2.9,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":14.5,"d":"14.50"},{"v":16,"d":"16.00"},{"$nulls":6},{"v":-0.79,"d":"-0.790"},{"v":-0.79,"d":"-0.790"},-0.792,0,null,"Central","TBR"]
[222,76.05243,"C3H8O2","Propane-1,3-diol",null,10.178110150875483,"TBR","Lipid Metabolism","KEGG_Metacyc","Glycerolipid metabolism","map00561","C02457",null,null,"CPD-347","504-63-2",8471,3221,"YPFDHNVEDLHUCE-UHFFFAOYSA-N","OCCCO",-1.15,-1.15,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,0.026,76.05,2,2,null,-2.4,{"v":-2.4,"d":"-2.40"},{"$nulls":4},{"v":15.6,"d":"15.60"},{"v":16.3,"d":"16.30"},{"$nulls":6},{"v":-1.15,"d":"-1.150"},{"v":-1.15,"d":"-1.150"},-1.149,0,null,"Central","TBR",{"$nulls":5},"Ecocyc"]
[221,76.05243,"C3H8O2","(S)-Propane-1,2-diol",null,10.10683082174653,null,null,"KEGG_Metacyc_HMDB","L-lactaldehyde degradation (anaerobic) __ superpathway of fucose and rhamnose degradation __ superpathway of methylglyoxal degradation __ methylglyoxal degradation III",null,"C02917",null,"HMDB06213","PROPANE-1-2-DIOL","57-55-6",440,3220,"DNIAPMSPPWPWGF-VKHMYHEASA-N","C[C@H](O)CO",-0.79,-0.79,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.026,76.05,2,2,null,-2.9,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":14.5,"d":"14.50"},{"v":16,"d":"16.00"},{"$nulls":6},{"v":-0.79,"d":"-0.790"},{"v":-0.79,"d":"-0.790"},-0.792,0,{"$nulls":7},"Humancyc","Ecocyc"]
[223,76.05243,"C3H8O2","(R)-Propane-1,2-diol",null,10.10683082174653,null,null,"KEGG_Metacyc","methylglyoxal degradation VI",null,"C02912",null,null,"CPD-8891","4254-14-2",352,null,"DNIAPMSPPWPWGF-GSVOUGTGSA-N","C[C@@H](O)CO",-0.79,-0.79,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.026,76.05,2,2,null,-2.9,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":14.5,"d":"14.50"},{"v":16,"d":"16.00"},{"$nulls":6},{"v":-0.79,"d":"-0.790"},{"v":-0.79,"d":"-0.790"},-0.792,0]
[224,76.05243,"C3H8O2","2-methoxyethanol",null,9.094585729319553,null,null,"Metacyc",{"$nulls":5},"2-METHOXYETHANOL","109-86-4",46790,null,"XNWFRZJHXBZDAG-UHFFFAOYSA-N","COCCO",-0.73,-0.57,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,0.013,76.05,1,2,null,-2.7,{"v":-4.1,"d":"-4.10"},{"$nulls":4},{"v":15.1,"d":"15.10"},{"$nulls":7},{"v":-0.57,"d":"-0.570"},{"v":-0.57,"d":"-0.570"},-0.566,0]
[225,77.02992,"C2H7NS","Cysteamine",null,16.41514850371934,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Taurine and hypotaurine metabolism","map00430","C01678",null,"HMDB02991","CPD-239","60-23-1",4049,3222,"UFULAYFCSOUIOV-UHFFFAOYSA-N","NCCS",-0.01,-3.25,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},1,0,0,0.026,77.03,2,1,null,10.4,{"v":-9.6,"d":"-9.60"},{"$nulls":4},{"v":9.4,"d":"9.40"},{"$nulls":7},{"v":-3.13,"d":"-3.130"},{"v":-1.8,"d":"-1.800"},-0.359,0,null,"Central","TBR",{"$nulls":4},"Humancyc"]
[226,77.97755,"CH2O2S","monothiocarbonate",null,9.470890053432392,null,null,"Metacyc",{"$nulls":5},"CPD-8042",{"$nulls":3},"WRWHFVRDUAQRIQ-UHFFFAOYSA-M","OC(O)=S",1.16,0.37,{"v":0,"d":"0.00"},0.83,0,0,0,0.026,77.98,2,2,{"$nulls":7},{"v":2.8,"d":"2.80"},{"v":8,"d":"8.00"},{"$nulls":6},{"v":-1.5,"d":"-1.500"},{"v":-2.46,"d":"-2.460"},-3.458,0]
[227,77.98724,"C2H3OCl","Chloroacetaldehyde",null,8.280035848832677,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","1,2-Dichloroethane degradation__Drug metabolism - cytochrome P450","map00631","C06754",null,null,"CHLOROACETALDEHYDE","107-20-0",3621,null,"QSKPIOLLBIHNAC-UHFFFAOYSA-N","ClCC=O",0.16,0.16,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},77.99,0,1,null,-7.3,{"$nulls":5},{"v":11.8,"d":"11.80"},{"$nulls":7},{"v":0.16,"d":"0.160"},{"v":0.16,"d":"0.160"},0.155,0,null,null,"TBR"]
[228,78.01171,"C2H3FO2","Fluoroacetate",null,9.250063068444362,null,null,"KEGG",null,null,"C06108",{"$nulls":3},"144-49-0",5114,null,"QEWYKACRFQMRMB-UHFFFAOYSA-N","OC(=O)CF",-0.15,-0.67,{"v":0,"d":"0.00"},{"v":0.7,"d":"0.70"},1,0,0,0.013,78.01,1,2,{"$nulls":7},{"v":3.1,"d":"3.10"},{"$nulls":7},{"v":-2.49,"d":"-2.490"},{"v":-3.61,"d":"-3.610"},-3.677,0]
[229,78.01394,"C2H6OS","Mercaptoethanol",null,9.663805680058696,"medium","Medium Component","medium_KEGG_Metacyc",null,null,"C00928",null,null,"2-MERCAPTOETHANOL","60-24-2",6766,null,"DGVVWUTYPXICAM-UHFFFAOYSA-N","OCCS",-0.11,-0.11,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.026,78.01,2,1,null,-2.5,{"v":-9.6,"d":"-9.60"},{"$nulls":4},{"v":10,"d":"10.00"},{"v":16.2,"d":"16.20"},{"$nulls":6},{"v":-0.11,"d":"-0.110"},{"v":-0.11,"d":"-0.110"},-0.154,0,null,null,"medium"]
[230,78.01394,"C2H6OS","Dimethyl sulfoxide",null,9.191680181692616,null,"Xenobiotics Drugs etc","KEGG_Metacyc_HMDB","superpathway of dimethylsulfone degradation __ dimethylsulfone degradation __ dimethylsulfide degradation III (oxidation) __ dimethylsulfide degradation II (oxidation) __ dimethylsulfoxide degradation __ NADH to dimethyl sulfoxide electron transfer",null,"C11143",null,"HMDB02151","DMSO","67-68-5",4612,3985,"IAZDPXIOMUYVGZ-UHFFFAOYSA-N","CS(C)=O",-1.41,-1.41,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},78.01,0,1,null,-6.2,{"$nulls":13},{"v":-1.41,"d":"-1.410"},{"v":-1.41,"d":"-1.410"},-1.408,0,{"$nulls":8},"Ecocyc"]
[231,78.01394,"C2H6OS","ethylsulfenate",null,8.535454782137865,null,null,"Metacyc","ethiin degradation",{"$nulls":4},"CPD-9311",{"$nulls":3},"HRKZEUPYFXLVQW-UHFFFAOYSA-N","CCSO",0.41,0.78,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.013,78.01,1,1,null,-3.3,{"$nulls":5},{"v":14,"d":"14.00"},{"$nulls":7},{"v":0.78,"d":"0.780"},{"v":0.78,"d":"0.780"},0.783,0]
[232,78.04695,"C6H6","Benzene",null,7.658456062789345,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Naphthalene and anthracene degradation","map00626","C01407",null,"HMDB01505","BENZENE","71-43-2",3025,6285,"UHOVQNZJYSORNB-UHFFFAOYSA-N","c1ccccc1",1.97,1.97,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},78.05,0,0,{"$nulls":15},{"v":1.97,"d":"1.970"},{"v":1.97,"d":"1.970"},1.973,0]
[233,79.01888,"C2H6ClN","2-chloroethylamine",null,14.44232090575033,null,null,"Metacyc",{"$nulls":5},"2-CHLOROETHYLAMINE",{"$nulls":3},"VKPPFDPXZWFDFA-UHFFFAOYSA-N","NCCCl",0.09,-2.99,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},1,0,0,0.013,79.02,1,1,null,9.1,{"$nulls":13},{"v":-2.88,"d":"-2.880"},{"v":-1.61,"d":"-1.610"},-0.293,0]
[234,79.02026,"BH4O4","tetrahydroxoborate",null,11.846737650357937,null,null,"Metacyc",{"$nulls":5},"CPD-10778",null,41132,null,null,"O[B-](O)(O)O",-4.64,-4.64,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.005,838.3,4,4,{"$nulls":15},{"v":-4.65,"d":"-4.650"},{"v":-4.65,"d":"-4.650"},-4.645,0]
[235,{"v":79.0422,"d":"79.04220"},"C5H5N","Pyridine",null,10.680331426130742,null,null,"KEGG_Metacyc_HMDB",null,null,"C00747",null,"HMDB00926","PYRIDINE","110-86-1",8662,5877,"JUJWROOIHBZHMG-UHFFFAOYSA-N","c1ccncc1",0.76,-0.15,0.98,{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},79.04,0,1,null,5.1,{"$nulls":13},{"v":0.62,"d":"0.620"},{"v":0.75,"d":"0.750"},0.756,0]
[236,79.91652,"Se","Selenium",null,8.349251904292556,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Selenoamino acid metabolism","map00450","C01529",null,"HMDB01349","CPD-11270","7782-49-2",9091,null,null,"[Se--]",-0.5,0.15,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},79.92,0,0,{"$nulls":6},{"v":1,"d":"1.00"},{"$nulls":8},{"v":0.15,"d":"0.150"},{"v":0.15,"d":"0.150"},0.147,0,null,"Central","TBR"]
[237,79.91652,"Se","Se-2",null,8.399692097713782,null,null,"Metacyc",{"$nulls":5},"SE-2","22541-48-6",15076,null,"HMUBNCUQSSTAIB-UHFFFAOYSA-N","[Se]",0.15,0.15,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},79.92,0,0,{"$nulls":15},{"v":0.15,"d":"0.150"},{"v":0.15,"d":"0.150"},0.147,0]
[238,79.92616,"BrH","Br-",null,7.978327065824343,null,null,"KEGG_Metacyc",null,null,"C01324",null,null,"CPD-12287",null,47266,null,"CPELXLSAUQHCOX-UHFFFAOYSA-M","Br",0.7,1.02,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},79.93,0,0,{"$nulls":7},{"v":-8,"d":"-8.00"},{"$nulls":7},{"v":1.02,"d":"1.020"},{"v":1.02,"d":"1.020"},1.018,0]
[239,79.96633,"[PO3]3-","Phosphite",null,9.929028385539823,null,null,"KEGG_HMDB",null,null,"C05339",null,"HMDB01443",null,"6303-21-5",8138,null,"ABLZXFCXXLZCGV-UHFFFAOYSA-L","[O-]P([O-])=O",-1.45,-2.84,{"v":0,"d":"0.00"},1.96,0,0,0,{"v":0,"d":"0.000"},79.97,0,3,{"$nulls":6},{"v":1,"d":"1.00"},{"v":2.1,"d":"2.10"},{"v":8.5,"d":"8.50"},{"$nulls":6},{"v":-3.69,"d":"-3.690"},{"v":-3.74,"d":"-3.740"},-4.297,0]
[240,80.00289,"C2H5OCl","2-Chloroethanol",null,8.84764883119602,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","1,2-Dichloroethane degradation","map00631","C06753",null,null,"2-CHLOROETHANOL","107-07-3",1044,null,"SZIFAVKTNFCBPC-UHFFFAOYSA-N","OCCCl",0.15,0.15,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.013,80,1,1,null,-2.9,{"$nulls":5},{"v":14.9,"d":"14.90"},{"$nulls":7},{"v":0.15,"d":"0.150"},{"v":0.15,"d":"0.150"},0.146,0,null,null,"TBR"]
[241,80.03745,"C4H4N2","Pyrimidine",null,8.46719576371118,null,"Nucleotide Metabolism","KEGG_Metacyc_HMDB",null,null,"C00396",null,"HMDB03361","PYRIMIDINE-RING",null,8675,null,"CZPWVGJYEJSRLH-UHFFFAOYSA-N","c1cncnc1",0.05,0.04,0.01,{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},80.04,0,2,null,1.6,{"v":-4.4,"d":"-4.40"},{"$nulls":12},{"v":0.05,"d":"0.050"},{"v":0.05,"d":"0.050"},{"v":0.05,"d":"0.050"},0,null,"Central"]
[242,80.96464,"HO3S","HSO3-",null,11.18276395927873,"TBR",null,"KEGG_Metacyc_HMDB","sulfate reduction IV (dissimilatory)",null,"C11481",null,"HMDB01033","HSO3","15181-46-1",5598,3224,"LSNNMFCWUKXFEE-UHFFFAOYSA-M","OS([O-])=O",-1.15,-3.46,{"v":0,"d":"0.00"},{"v":2,"d":"2.00"},0,0,0,0.012,80.96,1,3,{"$nulls":6},{"v":1,"d":"1.00"},{"v":-3.7,"d":"-3.70"},{"v":8.9,"d":"8.90"},{"$nulls":6},{"v":-3.46,"d":"-3.460"},{"v":-3.47,"d":"-3.470"},-3.802,0,null,null,"TBR"]
[243,81.93217,"H2Se","Selenide",null,8.710179776928616,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Selenoamino acid metabolism","map00450","C01528",null,"HMDB11110","CPD-678","7783-07-05",9089,null,"SPVXKVOXSXTJOY-UHFFFAOYSA-N","[SeH2]",-0.5,-0.5,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},81.93,0,0,{"$nulls":15},{"v":-0.51,"d":"-0.510"},{"v":-0.51,"d":"-0.510"},-0.505,0,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc","Leishcyc",null,"Humancyc","Ecocyc"]
[244,81.97247,"H2O3S","Sulfite",null,12.247890730030303,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Taurine and hypotaurine metabolism__Sulfur metabolism","map00430","C00094",null,"HMDB00240","H2SO3","7782-99-2",9344,3223,"LSNNMFCWUKXFEE-UHFFFAOYSA-N","OS(O)=O",-1.15,-3.46,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},0,0,0,0.024,81.97,2,3,{"$nulls":7},{"v":-3.7,"d":"-3.70"},{"v":8.9,"d":"8.90"},{"$nulls":6},{"v":-3.46,"d":"-3.460"},{"v":-3.47,"d":"-3.470"},-3.802,0,null,"Central","TBR"]
[245,81.98198,"H3O3P","Phosphonate",null,11.679584122067613,null,null,"KEGG_Metacyc",null,null,"C06701",null,null,"PHOSPHONATE","13598-36-2",8154,null,"ABLZXFCXXLZCGV-UHFFFAOYSA-N","OP(O)=O",-1.45,-2.84,{"v":0,"d":"0.00"},0.96,0,0,0,0.024,81.98,2,3,{"$nulls":7},{"v":2.1,"d":"2.10"},{"v":8.5,"d":"8.50"},{"$nulls":6},{"v":-3.69,"d":"-3.690"},{"v":-3.74,"d":"-3.740"},-4.297,0]
[246,{"v":82.0531,"d":"82.05310"},"C4H6N2","Fomepizole",null,8.690743599688734,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C07837",null,null,"CPD0-1652","7554-65-6",5141,null,"RIKMMFOAQPJVMX-UHFFFAOYSA-N","CC1=CNN=C1",0.84,0.77,0.04,{"v":0,"d":"0.00"},0,1,0,0.012,82.05,1,1,null,2.1,{"$nulls":5},{"v":15.8,"d":"15.80"},{"$nulls":7},{"v":0.79,"d":"0.790"},{"v":0.79,"d":"0.790"},0.791,0]
[247,{"v":82.0531,"d":"82.05310"},"C4H6N2","1-methylimidazole",null,11.016430039234553,null,null,"Metacyc",{"$nulls":5},"CPD-11021",{"$nulls":3},"MCTWTZJPVLRJOU-UHFFFAOYSA-N","CN1C=CN=C1",0,-0.51,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},82.05,0,1,null,6.8,{"$nulls":13},{"v":-0.46,"d":"-0.460"},{"v":0.01,"d":"0.010"},0.076,0]
[248,83.04835,"C3H5N3","5-Aminoimidazole",null,14.125746881498472,"TBR","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Purine metabolism","map00230","C05239",null,"HMDB03929","AMINO-IMIDAZOLE","4919-03-03",2033,6989,null,"NC1=CN=CN1",-0.88,-1.48,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,1,0,0.024,83.05,2,2,null,8.4,{"v":-2.5,"d":"-2.50"},{"$nulls":4},{"v":13.8,"d":"13.80"},{"$nulls":7},{"v":-1.47,"d":"-1.470"},{"v":-1.37,"d":"-1.370"},{"v":-0.95,"d":"-0.950"},0,null,"Central","TBR"]
[249,83.04835,"C3H5N3","4-aminoimidazole",null,14.113690132358663,null,"Nucleotide Metabolism","Metacyc","purine degradation III (anaerobic) __ purine degradation II (anaerobic)",{"$nulls":4},"CPD-54",{"$nulls":3},"QRZMXADUXZADTF-UHFFFAOYSA-N","NC1=CNC=N1",-0.33,-1.47,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,1,0,0.024,83.05,2,2,null,7,{"v":-6.2,"d":"-6.20"},{"$nulls":4},{"v":16.6,"d":"16.60"},{"$nulls":7},{"v":-1.34,"d":"-1.340"},{"v":-0.51,"d":"-0.510"},-0.383,0]
[250,{"v":83.0735,"d":"83.07350"},"C5H9N","Piperideine",null,13.238694853688704,"TBR","Amino Acid Metabolism","KEGG_Metacyc","Lysine degradation__Alkaloid biosynthesis II","map00310","C06181",null,null,"CPD-11764",null,8237,null,"DWKUKQRKVCMOLP-UHFFFAOYSA-N","C1CCN=CC1",0.53,-2.88,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},83.07,0,1,null,8.7,{"$nulls":13},{"v":-2.47,"d":"-2.470"},{"v":-0.8,"d":"-0.800"},0.348,0,null,"Central","TBR"]
[251,{"v":83.0735,"d":"83.07350"},"C5H9N","1-Methylpyrrolinium",null,13.87226964981226,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Nicotinate and nicotinamide metabolism__Alkaloid biosynthesis II","map00760","C06178",null,null,"CPD-7994",null,647,null,"FDWZAOGDOVQOLD-UHFFFAOYSA-N","C[N+]1=CCCC1",-3.44,-3.44,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},84.08,0,0,1,{"$nulls":14},{"v":-3.44,"d":"-3.440"},{"v":-3.44,"d":"-3.440"},-3.435,0,null,null,"TBR"]
[252,{"v":83.0735,"d":"83.07350"},"C5H9N","2-methylbutyronitrile",null,7.729322467522288,null,null,"Metacyc","lotaustralin biosynthesis __ superpathway of linamarin and lotaustralin biosynthesis",{"$nulls":4},"CPD-10275",{"$nulls":3},"RCEJCSULJQNRQQ-UHFFFAOYSA-N","CCC(C)C#N",1.26,1.52,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},83.07,0,1,{"$nulls":15},{"v":1.52,"d":"1.520"},{"v":1.52,"d":"1.520"},1.523,0]
[253,{"v":83.0735,"d":"83.07350"},"C5H9N","valeronitrile",null,7.672178420116164,null,null,"Metacyc",{"$nulls":5},"CPD-8862",{"$nulls":3},"RFFFKMOABOFIDF-UHFFFAOYSA-N","CCCCC#N",1.09,1.42,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},83.07,0,1,{"$nulls":15},{"v":1.42,"d":"1.420"},{"v":1.42,"d":"1.420"},1.424,0]
[254,83.95336,"CH2Cl2","Dichloromethane",null,7.91498738881981,null,"Xenobiotics Drugs etc","KEGG_Metacyc","carbon tetrachloride degradation I",null,"C02271",null,null,"CPD-681","75-09-2",4504,null,"YMWUJEATGCHHMB-UHFFFAOYSA-N","ClCCl",1.29,1.29,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},83.95,0,0,{"$nulls":15},{"v":1.29,"d":"1.290"},{"v":1.29,"d":"1.290"},1.289,0]
[255,83.96142,"HO3Cl","Chlorate",null,8.992456943043111,null,null,"KEGG_Metacyc_HMDB",null,null,"C01485",null,"HMDB02036","CHLORATE","7790-93-4",3607,null,"XTEGARKTQYYJKE-UHFFFAOYSA-N","O[Cl](=O)=O",0.04,0.04,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.012,83.96,1,3,{"$nulls":7},{"v":8.7,"d":"8.70"},{"$nulls":7},{"v":0.04,"d":"0.040"},{"v":0.02,"d":"0.020"},-0.464,0]
[257,84.02113,"C4H4O2","3-Butynoate",null,8.91973232412021,"TBR","Carbohydrate Metabolism","KEGG","Butanoate metabolism","map00650","C06144",{"$nulls":3},"2345-51-9",null,null,"KKAHGSQLSTUDAV-UHFFFAOYSA-N","OC(=O)CC#C",0.03,-0.11,{"v":0,"d":"0.00"},0.28,1,0,0,0.012,84.02,1,2,{"$nulls":7},{"v":3.9,"d":"3.90"},{"$nulls":7},{"v":-1.56,"d":"-1.560"},{"v":-3.17,"d":"-3.170"},-3.486,0,null,"Central","TBR"]
[256,84.02113,"C4H4O2","4-Hydroxy-2-butynal",null,8.964693766577755,null,null,"KEGG_Metacyc",null,null,"C02648",null,null,"4-HYDROXY-2-BUTYNAL",null,1835,null,"QAPQYLWHUDXNHY-UHFFFAOYSA-N","OCC#CC=O",-0.42,-0.42,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,0.012,84.02,1,2,null,-3.3,{"v":-6.7,"d":"-6.70"},{"$nulls":4},{"v":13.8,"d":"13.80"},{"$nulls":7},{"v":-0.42,"d":"-0.420"},{"v":-0.42,"d":"-0.420"},-0.421,0]
[258,84.03236,"C3H4N2O","Imidazolone",null,14.22434826814555,"TBR","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Purine metabolism","map00230","C06195",null,"HMDB04363","CPD-60",null,2083,7054,"CAAMSDWKXXPUJR-UHFFFAOYSA-N","O=C1CN=CN1",-1.15,-2.72,0.98,{"v":0,"d":"0.00"},0,0,0,0.012,84.03,1,2,null,5.1,{"$nulls":5},{"v":13.4,"d":"13.40"},{"v":15.3,"d":"15.30"},{"$nulls":6},{"v":-1.3,"d":"-1.300"},{"v":-1.16,"d":"-1.160"},-1.153,0,null,"Central","TBR"]
[259,{"v":84.0436,"d":"84.04360"},"C2H4N4","3-Amino-1,2,4-triazole",null,10.21948605131259,null,null,"KEGG_Metacyc",null,null,"C11261",null,null,"CPD0-1491","61-82-5",1448,null,"KLSJWNVTNUYHDU-UHFFFAOYSA-N","NC1=NNC=N1",-0.56,-0.59,0.08,{"v":0,"d":"0.00"},0,1,0,0.024,84.04,2,3,null,2.5,{"v":-3,"d":"-3.00"},{"v":-7.5,"d":"-7.50"},{"$nulls":3},{"v":13.1,"d":"13.10"},{"v":18.3,"d":"18.30"},{"$nulls":6},{"v":-0.56,"d":"-0.560"},{"v":-0.56,"d":"-0.560"},-0.559,0]
[260,84.05752,"C5H8O","3-Methylbut-2-enal",null,7.928411961588896,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Zeatin biosynthesis","map00908","C07330",null,null,"PRENAL","107-86-8",1594,null,"SEPQTYODOKLVSB-UHFFFAOYSA-N","CC(C)=CC=O",1,1,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},84.06,0,1,null,-3.9,{"$nulls":13},{"v":1,"d":"1.000"},{"v":1,"d":"1.000"},1.004,0,{"$nulls":7},"Humancyc"]
[261,84.05752,"C5H8O","Cyclopentanone",null,8.015184830815182,null,null,"KEGG_Metacyc",null,null,"C00557",null,null,"CYCLOPENTANONE","120-92-3",4023,null,"BGTOWKSIORTVQH-UHFFFAOYSA-N","O=C1CCCC1",1.04,1.04,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},84.06,0,1,null,-7.3,{"$nulls":13},{"v":1.04,"d":"1.040"},{"v":1.04,"d":"1.040"},1.044,0]
[262,84.05752,"C5H8O","Methylpropenylketone",null,7.831005499905534,null,null,"HMDB",{"$nulls":4},"HMDB01184",{"$nulls":4},"LABTWGUMFABVFG-ONEGZZNKSA-N","CC=CC(C)=O",1.25,1.25,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},84.06,0,1,null,-4.5,{"$nulls":5},{"v":19.9,"d":"19.90"},{"$nulls":7},{"v":1.25,"d":"1.250"},{"v":1.25,"d":"1.250"},1.249,0]
[263,{"v":84.0939,"d":"84.09390"},"C6H12","Cyclohexane",null,7.4171597356909285,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","map00930","C11249",null,null,"CPD-8923","110-82-7",29005,null,"XDTMQSROBMDMFD-UHFFFAOYSA-N","C1CCCCC1",2.67,2.67,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},84.09,0,0,{"$nulls":15},{"v":2.67,"d":"2.670"},{"v":2.67,"d":"2.670"},2.667,0]
[264,84.91179,"[Rb]+","Rubidium",{"$nulls":4},"Metacyc_HMDB",{"$nulls":4},"HMDB01327","RB+",null,49847,null,"NCCSSGKUIKYAJD-UHFFFAOYSA-N","[Rb+]",null,null,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},84.91,0,0,1,{"$nulls":17},0]
[265,85.05276,"C4H7NO","Acetone cyanohydrin",null,9.00317447522513,"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","CC(C)(O)C#N",0.02,0.02,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.012,85.05,1,2,null,-3.8,{"$nulls":5},{"v":12.8,"d":"12.80"},{"$nulls":7},{"v":0.02,"d":"0.020"},{"v":0.02,"d":"0.020"},0.019,0,null,null,"TBR"]
[266,85.05276,"C4H7NO","2-Pyrrolidinone",null,9.338088428560601,null,null,"HMDB",{"$nulls":4},"HMDB02039",null,"872-50-4",7307,6452,"HNJBEVLQSNELDL-UHFFFAOYSA-N","O=C1CCCN1",-0.58,-0.58,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.012,85.05,1,1,null,-1.2,{"$nulls":5},{"v":14.7,"d":"14.70"},{"$nulls":7},{"v":-0.58,"d":"-0.580"},{"v":-0.58,"d":"-0.580"},{"v":-0.58,"d":"-0.580"},0]
[267,85.08915,"C5H11N","Piperidine",null,14.142024586614452,null,null,"KEGG_Metacyc","piperine biosynthesis",null,"C01746",null,null,"PIPERIDINE","110-89-4",8238,null,"NQRYJNQNLNOLGT-UHFFFAOYSA-N","C1CCNCC1",0.66,-2.58,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,0.012,85.09,1,1,null,10.4,{"$nulls":13},{"v":-2.58,"d":"-2.580"},{"v":-2.15,"d":"-2.150"},-0.757,0]
[268,86.03678,"C4H6O2","Diacetyl",null,8.1756004320057,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Butanoate metabolism","map00650","C00741",null,"HMDB03407","DIACETYL","431-03-8",4479,6921,"QSJXEFYPDANLFS-UHFFFAOYSA-N","CC(=O)C(C)=O",0.4,0.4,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},86.04,0,2,null,-8.3,{"$nulls":5},{"v":16,"d":"16.00"},{"$nulls":7},{"v":0.4,"d":"0.400"},{"v":0.4,"d":"0.400"},0.395,0,null,"Central","Trypanocyc_TBR",null,null,"Leishcyc","Yeastcyc",null,"Ecocyc"]
[269,86.03678,"C4H6O2","2-Butenoate",null,8.434671881995852,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","C\\C=C\\C(O)=O",0.92,0.9,{"v":0,"d":"0.00"},0.04,1,0,0,0.012,86.04,1,2,{"$nulls":7},{"v":4.9,"d":"4.90"},{"$nulls":7},{"v":0.22,"d":"0.220"},{"v":-1.54,"d":"-1.540"},-2.506,0]
[270,86.03678,"C4H6O2","[FA (4:0)] 3-butenoic acid",null,8.458674982109684,null,"Lipids: Fatty Acyls","Metacyc_Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030004",null,"VINYL-ACETATE","625-38-7",35900,null,"PVEOYINWKBTPIZ-UHFFFAOYSA-N","OC(=O)CC=C",0.64,0.59,{"v":0,"d":"0.00"},0.06,2,0,0,0.012,86.04,1,2,{"$nulls":7},{"v":4.7,"d":"4.70"},{"$nulls":7},{"v":-0.24,"d":"-0.240"},{"v":-2.02,"d":"-2.020"},-2.843,0]
[271,86.03678,"C4H6O2","2-Butyne-1,4-diol",null,9.721681477555238,null,null,"KEGG_Metacyc",null,null,"C02497",null,null,"2-BUTYNE-14-DIOL","110-65-6",1028,null,"DLDJFQGPPSQZKI-UHFFFAOYSA-N","OCC#CCO",-0.73,-0.73,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,0.023,86.04,2,2,null,-3.1,{"v":-3.1,"d":"-3.10"},{"$nulls":4},{"v":13.9,"d":"13.90"},{"v":14.7,"d":"14.70"},{"$nulls":6},{"v":-0.74,"d":"-0.740"},{"v":-0.74,"d":"-0.740"},-0.735,0]
[272,86.03678,"C4H6O2","1,4-Lactone",null,8.399692097713782,null,null,"KEGG_HMDB",null,null,"C01770",null,"HMDB00549",null,null,18937,5533,"YEJRWHAVMIAJKC-UHFFFAOYSA-N","O=C1CCCO1",0.15,0.15,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},86.04,0,1,null,-7,{"$nulls":13},{"v":0.15,"d":"0.150"},{"v":0.15,"d":"0.150"},{"v":0.15,"d":"0.150"},0]
[273,86.03678,"C4H6O2","Cyclopropanecarboxylate",null,8.615841141414055,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Benzoate degradation via CoA ligation","map00632","C16267",{"$nulls":3},"1759-53-1",null,null,"YMGUBTXCNDTFJI-UHFFFAOYSA-N","C1CC1C(=O)O",0.56,0.51,{"v":0,"d":"0.00"},0.11,1,0,0,0.012,86.03677944,1,2,{"$nulls":7},4.416415932,{"$nulls":7},{"v":-0.56,"d":"-0.560"},-2.319,-2.936,0]
[274,86.03678,"C4H6O2","Oxolan-3-one",null,8.530211721518958,null,null,"HMDB",{"$nulls":4},"HMDB02523",{"$nulls":3},6710,"JLPJFSCQKHRSQR-UHFFFAOYSA-N","O=C1CCOC1",-0.13,-0.13,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},86.04,0,2,null,-4.2,{"v":-8,"d":"-8.00"},{"$nulls":4},{"v":17.3,"d":"17.30"},{"$nulls":7},{"v":-0.13,"d":"-0.130"},{"v":-0.13,"d":"-0.130"},-0.129,0]
[275,86.07316,"C5H10O","Pentan-2-one",null,7.73449722224195,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Oxygenated hydrocarbons",null,"C01949","LMFA12000003",null,"PENTAN-2-ONE","107-87-9",7978,36779,"XNLICIUVMPYHGG-UHFFFAOYSA-N","CCCC(C)=O",1.25,1.25,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},86.07,0,1,null,-7.3,{"$nulls":5},{"v":19.6,"d":"19.60"},{"$nulls":7},{"v":1.25,"d":"1.250"},{"v":1.25,"d":"1.250"},1.251,0]
[276,86.07316,"C5H10O","3-Methylbutanal",null,7.809609401499303,null,null,"KEGG_Metacyc_HMDB","leucine degradation III",null,"C07329",null,"HMDB06478","CPD-7031","590-86-3",1595,null,"YGHRJJRRZDOVPD-UHFFFAOYSA-N","CC(C)CC=O",1.05,1.05,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},86.07,0,1,null,-7,{"$nulls":5},16.3,{"$nulls":7},{"v":1.05,"d":"1.050"},{"v":1.05,"d":"1.050"},{"v":1.05,"d":"1.050"},0]
[277,86.07316,"C5H10O","2-Methylbutanal",null,7.712343983544824,null,null,"KEGG_Metacyc","isoleucine degradation II",null,"C02223",null,null,"METHYLBUT-CPD","96-17-3",1200,null,"BYGQBDHUGHBGMD-UHFFFAOYSA-N","CCC(C)C=O",1.31,1.31,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},86.07,0,1,null,-7,{"$nulls":5},{"v":16.3,"d":"16.30"},{"$nulls":7},{"v":1.31,"d":"1.310"},{"v":1.31,"d":"1.310"},1.306,0,{"$nulls":6},"Yeastcyc"]
[278,86.07316,"C5H10O","Prenol",null,8.464584372575809,null,null,"KEGG_Metacyc",null,null,"C01390",null,null,"PRENOL","556-82-1",8392,null,"ASUAYTHWZCLXAN-UHFFFAOYSA-N","CC(C)=CCO",0.84,0.84,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.012,86.07,1,1,null,-2.2,{"$nulls":5},{"v":16.4,"d":"16.40"},{"$nulls":7},{"v":0.84,"d":"0.840"},{"v":0.84,"d":"0.840"},0.843,0]
[279,86.07316,"C5H10O","Cyclopentanol",null,8.585950481416699,null,null,"KEGG_Metacyc",null,null,"C02020",null,null,"CYCLOPENTANOL","96-41-3",4022,null,"XCIXKGXIYUWCLL-UHFFFAOYSA-N","OC1CCCC1",0.84,0.84,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.012,86.07,1,1,null,-1.5,{"$nulls":5},{"v":17.9,"d":"17.90"},{"$nulls":7},{"v":0.84,"d":"0.840"},{"v":0.84,"d":"0.840"},0.836,0]
[280,86.07316,"C5H10O","[FA (5:0)] pentan-3-one",null,7.639742731529173,null,"Lipids: Fatty Acyls","Lipidmaps","Oxygenated hydrocarbons",null,null,"LMFA12000001",{"$nulls":3},167841,null,"FDPIMTJIUBPUKL-UHFFFAOYSA-N","CCC(=O)CC",1.51,1.51,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},86.07316494,0,1,null,-7.334691573,{"$nulls":5},{"v":19.96389254,"d":"19.96"},{"$nulls":7},1.507,1.507,1.507,0]
[281,86.07316,"C5H10O","3-methyl-2-butanone",null,7.792925872600442,null,null,"Metacyc",{"$nulls":5},"CPD0-1307",{"$nulls":3},"SYBYTAAJFKOIEJ-UHFFFAOYSA-N","CC(C)C(C)=O",1.57,1.35,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},86.07,0,1,null,-7.3,{"$nulls":5},{"v":19.6,"d":"19.60"},{"$nulls":7},{"v":1.35,"d":"1.350"},{"v":1.35,"d":"1.350"},{"v":1.35,"d":"1.350"},0]
[282,86.07316,"C5H10O","trimethylacetaldehyde",null,7.766564882237991,null,null,"Metacyc",{"$nulls":5},"CPD0-1678",{"$nulls":3},"FJJYHTVHBVXEEQ-UHFFFAOYSA-N","CC(C)(C)C=O",1.28,1.42,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},86.07,0,1,null,-7.1,{"$nulls":13},{"v":1.42,"d":"1.420"},{"v":1.42,"d":"1.420"},1.418,0]
[283,86.07316,"C5H10O","pentanal",null,7.655542851908969,null,null,"Metacyc",{"$nulls":5},"CPD-9053",{"$nulls":3},"HGBOYTHUEUWSSQ-UHFFFAOYSA-N","CCCCC=O",0.84,1.21,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},86.07,0,1,null,-6.9,{"$nulls":5},{"v":15.6,"d":"15.60"},{"$nulls":7},{"v":1.21,"d":"1.210"},{"v":1.21,"d":"1.210"},1.208,0]
[284,{"v":86.0844,"d":"86.08440"},"C4H10N2","Piperazine",null,29.846190812964508,null,"Xenobiotics Drugs etc","IntStd_KEGG_Metacyc",null,null,"C07973",null,null,"PIPERAZINE","110-85-0",8235,null,"GLUUGHFHXGJENI-UHFFFAOYSA-N","C1CNCCN1",-0.73,-5.64,1.98,{"v":0,"d":"0.00"},0,0,0,0.023,86.08,2,2,null,9.6,{"v":5.2,"d":"5.20"},{"$nulls":12},{"v":-4.08,"d":"-4.080"},{"v":-2.86,"d":"-2.860"},-1.393,0]
[285,86.10955,"C6H14","n-Hexane",null,7.043700332629679,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Hydrocarbons",null,"C11271","LMFA11000007",null,"CPD-9288","110-54-3",10606,36775,"VLKZOEOYAKHREP-UHFFFAOYSA-N","CCCCCC",3.13,3.13,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},86.11,0,0,{"$nulls":15},{"v":3.13,"d":"3.130"},{"v":3.13,"d":"3.130"},3.131,0]
[286,87.03203,"C3H5NO2","2-Aminoacrylate",null,15.587416870915483,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Cysteine metabolism","map00272","C02218",null,"HMDB03609","2-AMINOACRYLATE",null,1013,null,"UQBOJOOOTLPNST-UHFFFAOYSA-N","NC(=C)C(O)=O",-3.02,-3.05,{"v":1,"d":"1.00"},0.89,1,0,0,0.023,87.03,2,3,null,8.6,{"$nulls":5},{"v":2.6,"d":"2.60"},{"$nulls":7},{"v":-3.02,"d":"-3.020"},{"v":-3.04,"d":"-3.040"},-3.464,0,null,"Central","TBR"]
[287,87.03203,"C3H5NO2","2-Oxazolidinone",null,9.161467477010952,null,null,"KEGG",null,null,"C06695",{"$nulls":3},"497-25-6",null,null,"IZXIZTKNFFYFOF-UHFFFAOYSA-N","O=C1NCCO1",-0.36,-0.36,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.011,87.03,1,1,{"$nulls":7},{"v":13.2,"d":"13.20"},{"$nulls":7},{"v":-0.36,"d":"-0.360"},{"v":-0.36,"d":"-0.360"},-0.359,0]
[288,87.03203,"C3H5NO2","aminoacrylate",null,15.233146718446598,null,null,"Metacyc",{"$nulls":5},"CPD0-2339",{"$nulls":4},"NC=CC(O)=O",-2.56,-2.79,{"v":1,"d":"1.00"},0.87,1,0,0,0.023,87.03,2,3,null,6.6,{"$nulls":5},{"v":2.7,"d":"2.70"},{"$nulls":7},{"v":-2.76,"d":"-2.760"},{"v":-3.48,"d":"-3.480"},{"v":-4.17,"d":"-4.170"},0]
[289,87.06841,"C4H9NO","4-Aminobutanal",null,14.601944966968086,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__beta-Alanine metabolism","map00330","C00555",null,"HMDB01080","4-AMINO-BUTYRALDEHYDE","4390-05-0",1785,3225,"DZQLQEYLEYWJIB-UHFFFAOYSA-N","NCCCC=O",-0.78,-3.81,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},3,0,0,0.011,87.07,1,2,null,9.8,{"v":-7,"d":"-7.00"},{"$nulls":4},{"v":14.8,"d":"14.80"},{"$nulls":7},{"v":-3.79,"d":"-3.790"},{"v":-3.09,"d":"-3.090"},-1.636,0,null,"Central","Trypanocyc_TBR",null,"PfApicyc",null,null,"Humancyc","Ecocyc"]
[290,87.06841,"C4H9NO","2-Methylpropanal oxime",null,9.362255130261872,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","CC(C)\\C=N\\O",0.87,0.62,0.44,{"v":0,"d":"0.00"},1,0,0,0.011,87.07,1,2,null,3.4,{"$nulls":5},{"v":11.2,"d":"11.20"},{"$nulls":7},{"v":0.87,"d":"0.870"},{"v":0.87,"d":"0.870"},0.868,0]
[291,87.06841,"C4H9NO","Morpholine",null,15.404942395622149,null,null,"KEGG_Metacyc",null,null,"C14452",null,null,"MORPHOLINE","110-91-8",34856,null,"YNAVUWVOSKDBBP-UHFFFAOYSA-N","C1COCCN1",-0.55,-3.65,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,0.011,87.07,1,2,null,8.5,{"v":-8.2,"d":"-8.20"},{"$nulls":12},{"v":-3.22,"d":"-3.220"},{"v":-1.55,"d":"-1.550"},-0.532,0]
[292,87.06841,"C4H9NO","butyramide",null,8.647875384566996,null,null,"Metacyc",{"$nulls":5},"BUTYRAMIDE",null,50724,null,"DNSISZSEWVHGLH-UHFFFAOYSA-N","CCCC(N)=O",-0.01,0.11,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,0.011,87.07,1,1,null,-0.9,{"$nulls":5},{"v":17,"d":"17.00"},{"$nulls":7},{"v":0.12,"d":"0.120"},{"v":0.12,"d":"0.120"},0.115,0]
[293,87.06841,"C4H9NO","N,N-dimethylacetamide",null,8.750250002882485,null,null,"Metacyc",{"$nulls":5},"CPD0-1232",{"$nulls":3},"FXHOOIRPVKKKFG-UHFFFAOYSA-N","CN(C)C(C)=O",-0.54,-0.58,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},87.07,0,1,null,-0.9,{"$nulls":13},{"v":-0.58,"d":"-0.580"},{"v":-0.58,"d":"-0.580"},-0.583,0]
[294,87.06841,"C4H9NO","N-isopropylformamide",null,8.872980768321566,null,null,"Metacyc",{"$nulls":5},"CPD-11435",{"$nulls":4},"CC(C)NC=O",-0.13,-0.08,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.011,87.07,1,1,null,-0.5,{"$nulls":5},{"v":16.6,"d":"16.60"},{"$nulls":7},{"v":-0.08,"d":"-0.080"},{"v":-0.08,"d":"-0.080"},-0.082,0]
[295,87.06841,"C4H9NO","(Z)-2-methylpropanal-oxime",null,9.362255130261872,null,null,"Metacyc","superpathway of linamarin and lotaustralin biosynthesis __ linamarin biosynthesis",{"$nulls":4},"CPD-4861",{"$nulls":3},"SYJPAKDNFZLSMV-HYXAFXHYSA-N","CC(C)C=NO",0.57,0.62,0.44,{"v":0,"d":"0.00"},1,0,0,0.011,87.07,1,2,null,3.4,{"$nulls":5},{"v":11.2,"d":"11.20"},{"$nulls":7},{"v":0.87,"d":"0.870"},{"v":0.87,"d":"0.870"},0.868,0]
[296,87.06841,"C4H9NO","3-pyrrolidinol",null,17.877801704988947,null,null,"Metacyc",{"$nulls":5},"CPD-7387",{"$nulls":3},"JHHZLHWJQPUNKB-UHFFFAOYSA-N","OC1CCNC1",-1,-4.18,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,0.023,87.07,2,2,null,10.6,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":14.9,"d":"14.90"},{"$nulls":7},{"v":-4.17,"d":"-4.170"},{"v":-3.86,"d":"-3.860"},-2.538,0]
[297,87.06841,"C4H9NO","ethylacetimidate",null,13.971280167098683,null,null,"Metacyc",{"$nulls":5},"ETHYLACETIMIDATE",{"$nulls":3},"JMIAPORGEDIDLT-UHFFFAOYSA-O","CCOC(C)=N",0.28,-3.04,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},2,0,0,0.011,87.07,1,1,null,7.4,{"$nulls":13},{"v":-1.65,"d":"-1.650"},{"v":-0.05,"d":"-0.050"},0.248,0]
[298,87.06841,"C4H9NO","isobutyramide",null,8.72513187249499,null,null,"Metacyc",{"$nulls":5},"ISOBUTYRAMIDE","563-83-7",null,null,"WFKAJVHLWXSISD-UHFFFAOYSA-N","CC(C)C(N)=O",0.16,0.21,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.011,87.07,1,1,null,-0.8,{"$nulls":5},{"v":16.9,"d":"16.90"},{"$nulls":7},{"v":0.21,"d":"0.210"},{"v":0.21,"d":"0.210"},0.213,0]
[299,{"v":87.1048,"d":"87.10480"},"C5H13N","3-Methylbutanamine",null,12.869723146956208,null,null,"KEGG",null,null,"C02640",{"$nulls":3},"107-85-7",null,null,"BMFVGAAISNGQNM-UHFFFAOYSA-N","CC(C)CCN",0.99,-2.05,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},2,0,0,0.011,87.1,1,1,null,10.2,{"$nulls":13},{"v":-2.04,"d":"-2.040"},{"v":-1.61,"d":"-1.610"},-0.233,0]
[300,{"v":87.1048,"d":"87.10480"},"C5H13N","n-amylamine",null,12.447718823692384,null,null,"Metacyc",{"$nulls":5},"CPD-3681","110-58-7",null,null,"DPBLXKKOBLCELK-UHFFFAOYSA-O","CCCCCN",0.99,-1.89,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},3,0,0,0.011,87.1,1,1,null,10.2,{"$nulls":13},{"v":-1.88,"d":"-1.880"},{"v":-1.46,"d":"-1.460"},-0.082,0]
[301,87.90701,"FeS","[FeS] iron-sulfur cluster",null,8.122924053452085,null,null,"Metacyc",{"$nulls":5},"CPD-5",{"$nulls":3},"MBMLMWLHJBBADN-UHFFFAOYSA-N","S=[Fe]",0.78,0.78,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},87.91,0,0,{"$nulls":15},{"v":0.78,"d":"0.780"},{"v":0.78,"d":"0.780"},0.783,0]
[302,88.01605,"C3H4O3","Pyruvate",null,9.109553273966409,"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","map00010","C00022","LMFA01060077","HMDB00243","PYRUVATE","127-17-3",8685,117,"LCTONWCANYUPML-UHFFFAOYSA-N","CC(=O)C(O)=O",0.07,-0.61,{"v":0,"d":"0.00"},0.79,1,0,0,0.011,88.02,1,3,null,-9.6,{"$nulls":5},{"v":2.9,"d":"2.90"},{"$nulls":7},{"v":-2.46,"d":"-2.460"},{"v":-3.42,"d":"-3.420"},-3.462,0,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc","Leishcyc","Yeastcyc","Humancyc","Ecocyc"]
[303,88.01605,"C3H4O3","3-Oxopropanoate",null,9.034710515052945,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Inositol metabolism__Alanine and aspartate metabolism__beta-Alanine metabolism__Propanoate metabolism__3-Chloroacrylic acid degradation","map00031","C00222",null,"HMDB11111","MALONATE-S-ALD","926-61-4",1651,null,"OAKURXIZZOAYBC-UHFFFAOYSA-N","OC(=O)CC=O",-0.49,-0.68,{"v":0,"d":"0.00"},0.35,2,0,0,0.011,88.02,1,3,null,-7.2,{"$nulls":5},{"v":3.8,"d":"3.80"},{"v":14.7,"d":"14.70"},{"$nulls":6},{"v":-2.23,"d":"-2.230"},{"v":-3.77,"d":"-3.770"},-4.011,0,null,"Central","TBR","Pbcyc","PfApicyc",null,null,"Humancyc"]
[304,88.01605,"C3H4O3","3-Hydroxypropenoate",null,9.508940251002485,null,null,"KEGG_Metacyc",null,null,"C12069",null,null,"CPD-1135",{"$nulls":3},"ZJKIBABOSPFBNO-OWOJBTEDSA-N","O\\C=C\\C(O)=O",-0.06,-0.15,{"v":0,"d":"0.00"},0.19,1,0,0,0.023,88.02,2,3,null,-6.3,{"$nulls":5},{"v":4.1,"d":"4.10"},{"v":10,"d":"10.00"},{"$nulls":6},{"v":-1.45,"d":"-1.450"},{"v":-3.15,"d":"-3.150"},-3.613,0]
[305,88.03467,"C4H8S","tetrahydrothiophene",null,7.864164991853511,null,null,"Metacyc",{"$nulls":5},"TETRAHYDROTHIOPHENE","110-01-0",48458,null,"RAOIDOHSFRTOEL-UHFFFAOYSA-N","C1CCSC1",1.21,1.42,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},88.03,0,0,{"$nulls":15},{"v":1.42,"d":"1.420"},{"v":1.42,"d":"1.420"},1.422,0,{"$nulls":8},"Ecocyc"]
[306,88.05243,"C4H8O2","Butanoic acid",null,8.27363678102114,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Butanoate metabolism","map00650","C00246","LMFA01010004","HMDB00039","BUTYRIC_ACID","107-92-6",30772,107,"FERIUCNNQQJTOY-UHFFFAOYSA-N","CCCC(O)=O",0.92,0.91,{"v":0,"d":"0.00"},0.04,2,0,0,0.011,88.05,1,2,{"$nulls":7},{"v":4.9,"d":"4.90"},{"$nulls":7},{"v":0.23,"d":"0.230"},{"v":-1.53,"d":"-1.530"},-2.503,0,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc",null,null,"Humancyc"]
[308,88.05243,"C4H8O2","(R)-Acetoin",null,8.904276510170607,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc","Butanoate metabolism__C5-Branched dibasic acid metabolism","map00650","C00810",null,null,"CPD-10353","513-86-0",335,103,"ROWKJAVDOGWPAT-GSVOUGTGSA-N","C[C@@H](O)C(C)=O",-0.14,-0.14,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.011,88.05,1,2,null,-3.4,{"v":-7.9,"d":"-7.90"},{"$nulls":4},{"v":13.7,"d":"13.70"},{"v":17.8,"d":"17.80"},{"$nulls":6},{"v":-0.14,"d":"-0.140"},{"v":-0.14,"d":"-0.140"},-0.142,0,null,"Central","Trypanocyc_TBR"]
[309,88.05243,"C4H8O2","(S)-Acetoin",null,8.904276510170607,"TBR","Carbohydrate Metabolism","KEGG_Metacyc","Butanoate metabolism","map00650","C01769",null,null,"CPD-255",null,412,null,"ROWKJAVDOGWPAT-UHFFFAOYSA-N","C[C@H](O)C(C)=O",0.06,-0.14,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.011,88.05,1,2,null,-3.4,{"v":-7.9,"d":"-7.90"},{"$nulls":4},{"v":13.7,"d":"13.70"},{"v":17.8,"d":"17.80"},{"$nulls":6},{"v":-0.14,"d":"-0.140"},{"v":-0.14,"d":"-0.140"},-0.142,0,null,"Central","TBR"]
[307,88.05243,"C4H8O2","2-Methylpropanoate",null,8.347684572739235,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Biphenyl degradation","map00621","C02632","LMFA01020071","HMDB01873","ISOBUTYRATE","79-31-2",1212,106,"KQNPFQTWMSNSAP-UHFFFAOYSA-N","CC(C)C(O)=O",1.02,1,{"v":0,"d":"0.00"},0.04,1,0,0,0.011,88.05,1,2,{"$nulls":7},{"v":4.9,"d":"4.90"},{"$nulls":7},{"v":0.3,"d":"0.300"},{"v":-1.47,"d":"-1.470"},-2.413,0]
[310,88.05243,"C4H8O2","Ethyl acetate",null,8.117847924110517,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C00849",null,null,"ETHYLACETATE","141-78-6",2389,null,"XEKOWRVHYACXOJ-UHFFFAOYSA-N","CCOC(C)=O",0.28,0.28,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},88.05,0,1,null,-7,{"$nulls":13},{"v":0.28,"d":"0.280"},{"v":0.28,"d":"0.280"},0.279,0]
[311,88.05243,"C4H8O2","1,4-Dioxane",null,8.51127219137222,null,null,"KEGG_Metacyc",null,null,"C14440",null,null,"CPD0-1682","123-91-1",34064,null,"RYHBNJHYFVUHQT-UHFFFAOYSA-N","C1COCCO1",-0.09,-0.09,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},88.05,0,2,null,-3.9,{"v":-4.5,"d":"-4.50"},{"$nulls":12},{"v":-0.09,"d":"-0.090"},{"v":-0.09,"d":"-0.090"},-0.094,0]
[312,88.05243,"C4H8O2","D-(-)-3-hydroxybutyrate",null,8.985720990865913,null,null,"Metacyc",{"$nulls":5},"CPD-8445",{"$nulls":3},"HSJKGGMUJITCBW-SCSAIBSYSA-N","CC(O)CC=O",-0.84,-0.55,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,0.011,88.05,1,2,null,-2.6,{"v":-7,"d":"-7.00"},{"$nulls":4},{"v":13.8,"d":"13.80"},{"v":15.3,"d":"15.30"},{"$nulls":6},{"v":-0.55,"d":"-0.550"},{"v":-0.55,"d":"-0.550"},-0.546,0]
[313,88.06366,"C3H8N2O","N,N'-Dimethylurea",null,10.185309638591209,null,"Biosynthesis of Secondary Metabolites","KEGG","Caffeine metabolism","map00232","C16364",{"$nulls":3},"96-31-1",null,null,"MGJKQDOBUOMPEZ-UHFFFAOYSA-N","CNC(=O)NC",-0.92,-0.92,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.023,88.06366289,2,1,null,-2.014941994,{"$nulls":5},15.62473044,{"$nulls":7},-0.916,-0.916,-0.916,0]
[314,88.06366,"C3H8N2O","alaninamide",null,17.833706170004223,null,null,"Metacyc",{"$nulls":5},"CPD-7692",{"$nulls":3},"HQMLIDZJXVVKCW-UHFFFAOYSA-O","CC(N)C(N)=O",-1.4,-4.41,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},1,0,0,0.023,88.06,2,2,null,8.4,{"v":-4.3,"d":"-4.30"},{"$nulls":4},{"v":16.5,"d":"16.50"},{"$nulls":7},{"v":-4.04,"d":"-4.040"},{"v":-2.42,"d":"-2.420"},-1.482,0]
[315,88.06366,"C3H8N2O","&beta;-alanine amide",null,17.976517737717934,null,null,"Metacyc",{"$nulls":5},"CPD-8981",{"$nulls":4},"NCCC(N)=O",-1.75,-4.75,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},2,0,0,0.023,88.06,2,2,null,9.1,{"v":-2.1,"d":"-2.10"},{"$nulls":4},{"v":16.7,"d":"16.70"},{"$nulls":7},{"v":-4.65,"d":"-4.650"},{"v":-3.43,"d":"-3.430"},-2.085,0]
[316,88.08882,"C5H12O","3-Methylbutanol",null,8.197066675579764,null,null,"KEGG_Metacyc_HMDB","leucine degradation III",null,"C07328",null,"HMDB06007","CPD-7032","123-51-3",1597,null,"PHTQWCKDNZKARW-UHFFFAOYSA-N","CC(C)CCO",1.09,1.09,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,0.011,88.09,1,1,null,-1.9,{"$nulls":5},{"v":17.2,"d":"17.20"},{"$nulls":7},{"v":1.09,"d":"1.090"},{"v":1.09,"d":"1.090"},1.092,0]
[317,88.08882,"C5H12O","Methyl tert-butyl ether",null,7.857959087530238,null,null,"KEGG",null,null,"C11344",{"$nulls":3},"1634-04-4",6860,null,"BZLVMXJERCGZMT-UHFFFAOYSA-N","COC(C)(C)C",1.18,1.18,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},88.09,0,1,null,-4.1,{"$nulls":13},{"v":1.18,"d":"1.180"},{"v":1.18,"d":"1.180"},1.179,0]
[318,88.08882,"C5H12O","2-methylbutanol",null,8.162753525374832,null,null,"Metacyc","isoleucine degradation II",{"$nulls":4},"CPD-7033",null,48945,null,"QPRQEDXDYOZYLA-UHFFFAOYSA-N","CCC(C)CO",1.04,1.17,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,0.011,88.09,1,1,null,-1.7,{"$nulls":5},{"v":17.5,"d":"17.50"},{"$nulls":7},{"v":1.17,"d":"1.170"},{"v":1.17,"d":"1.170"},{"v":1.17,"d":"1.170"},0]
[319,88.08882,"C5H12O","n-pentanol",null,8.02248389955007,null,null,"Metacyc",{"$nulls":5},"PENTANOL","71-41-0",44884,null,"AMQJEAYHLZJPGS-UHFFFAOYSA-N","CCCCCO",1.04,1.25,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,0.011,88.09,1,1,null,-2,{"$nulls":5},{"v":16.8,"d":"16.80"},{"$nulls":7},{"v":1.25,"d":"1.250"},{"v":1.25,"d":"1.250"},{"v":1.25,"d":"1.250"},0]
[320,88.10005,"C4H12N2","Putrescine",36.75,31.791164063956696,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__Glutathione metabolism__Alkaloid biosynthesis II","map00330","C00134",null,"HMDB01414","PUTRESCINE","110-60-1",8650,3226,"KIDHWZJUCRJVML-UHFFFAOYSA-N","NCCCCN",-0.85,-6.91,{"v":2,"d":"2.00"},{"v":0,"d":"0.00"},3,0,0,0.023,88.1,2,2,null,10.5,{"v":9.9,"d":"9.90"},{"$nulls":12},{"v":-6.89,"d":"-6.890"},{"v":-6.05,"d":"-6.050"},-3.287,0,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc","Leishcyc","Yeastcyc","Humancyc","Ecocyc"]
[321,89.01129,"C2H3NO3","Oxamate",null,10.739423475487099,null,null,"KEGG_Metacyc","allantoin degradation IV (anaerobic)",null,"C01444",null,null,"OXAMATE","471-47-6",7818,null,"SOWBFZRMHSNYGE-UHFFFAOYSA-N","NC(=O)C(O)=O",-1.07,-2.13,{"v":0,"d":"0.00"},0.91,1,0,0,0.022,89.01,2,3,null,-6.2,{"$nulls":5},{"v":2.5,"d":"2.50"},{"v":15.7,"d":"15.70"},{"$nulls":6},{"v":-3.98,"d":"-3.980"},{"v":-4.58,"d":"-4.580"},{"v":-4.6,"d":"-4.600"},0,{"$nulls":8},"Ecocyc"]
[322,89.04768,"C3H7NO2","L-Alanine",15.54,15.403466831186094,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Alanine and aspartate metabolism__Cysteine metabolism__Taurine and hypotaurine metabolism__Selenoamino acid metabolism__D-Alanine metabolism__Carbon fixation__Reductive carboxylate cycle (CO2 fixation)","map00252","C00041",null,"HMDB00161","L-ALPHA-ALANINE","56-41-7",6171,11,"QNAYBMKLOCPYGJ-REOHCLBHSA-N","C[C@H](N)C(O)=O",-2.98,-3.01,{"v":1,"d":"1.00"},0.91,1,0,0,0.022,89.05,2,3,null,9.5,{"$nulls":5},{"v":2.5,"d":"2.50"},{"$nulls":7},{"v":-2.98,"d":"-2.980"},{"v":-2.98,"d":"-2.980"},-3.092,0,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc","Leishcyc","Yeastcyc","Humancyc","Ecocyc"]
[323,89.04768,"C3H7NO2","beta-Alanine",null,16.14503501823025,"Trypanocyc_TBR","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism__Alanine and aspartate metabolism__beta-Alanine metabolism__Propanoate metabolism__Pantothenate and CoA biosynthesis","map00240","C00099",null,"HMDB00056","B-ALANINE","107-95-9",10343,36,"UCMIRNVEIXFBKS-UHFFFAOYSA-N","NCCC(O)=O",-3.3,-3.71,{"v":1,"d":"1.00"},0.21,2,0,0,0.022,89.05,2,3,null,10.3,{"$nulls":5},{"v":4.1,"d":"4.10"},{"$nulls":7},{"v":-3.32,"d":"-3.320"},{"v":-3.31,"d":"-3.310"},-3.323,0,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc",null,"Yeastcyc","Humancyc","Ecocyc"]
[324,89.04768,"C3H7NO2","D-Alanine",null,15.403466831186094,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Alanine and aspartate metabolism__D-Alanine metabolism__Peptidoglycan biosynthesis__Vitamin B6 metabolism","map00252","C00133",null,"HMDB01310","D-ALANINE","338-69-2",4087,null,"QNAYBMKLOCPYGJ-UWTATZPHSA-N","C[C@@H](N)C(O)=O",-2.98,-3.01,{"v":1,"d":"1.00"},0.91,1,0,0,0.022,89.05,2,3,null,9.5,{"$nulls":5},{"v":2.5,"d":"2.50"},{"$nulls":7},{"v":-2.98,"d":"-2.980"},{"v":-2.98,"d":"-2.980"},-3.092,0,null,"Central","Trypanocyc_TBR",{"$nulls":4},"Humancyc","Ecocyc"]
[325,89.04768,"C3H7NO2","Sarcosine",null,15.482484089665343,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Arginine and proline metabolism","map00260","C00213",null,"HMDB00271","SARCOSINE","107-97-1",9029,51,"FSYKKLYZXJSNPZ-UHFFFAOYSA-N","CNCC(O)=O",-3.32,-3.33,{"v":1,"d":"1.00"},0.97,2,0,0,0.022,89.05,2,3,null,10.3,{"$nulls":5},{"v":2.1,"d":"2.10"},{"$nulls":7},{"v":-3.32,"d":"-3.320"},{"v":-3.32,"d":"-3.320"},{"v":-3.34,"d":"-3.340"},0,null,"Central","TBR",null,"PfApicyc",null,null,"Humancyc"]
[326,89.04768,"C3H7NO2","Urethane",null,8.727119885459514,null,null,"KEGG_Metacyc",null,null,"C01537",null,null,"URETHAN","51-79-6",9892,null,"JOYRKODLDBILNP-UHFFFAOYSA-N","CCOC(N)=O",-0.05,-0.05,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,0.011,89.05,1,1,{"$nulls":7},{"v":15.5,"d":"15.50"},{"$nulls":7},{"v":-0.05,"d":"-0.050"},{"v":-0.05,"d":"-0.050"},-0.054,0]
[327,89.04768,"C3H7NO2","2-Nitropropane",null,9.818370367946736,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","2-nitropropane degradation",null,"C02116",null,null,"CPD-244","79-46-9",1226,null,"FGLBSLMDCBOPQK-UHFFFAOYSA-N","CC(C)[N+]([O-])=O",0.79,0.79,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},1,0,0,{"v":0,"d":"0.000"},89.05,0,2,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":9,"d":"9.00"},{"$nulls":7},{"v":0.79,"d":"0.790"},{"v":0.78,"d":"0.780"},0.509,0]
[328,89.04768,"C3H7NO2","HMMF",null,9.505670528301158,null,null,"KEGG",null,null,"C11488",{"$nulls":3},"20546-32-1",null,null,"KOCFTADHOAAXFC-UHFFFAOYSA-N","CN(CO)C=O",-1.21,-1.21,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.011,89.05,1,2,null,-1.8,{"v":-3.2,"d":"-3.20"},{"$nulls":4},{"v":14,"d":"14.00"},{"$nulls":7},{"v":-1.21,"d":"-1.210"},{"v":-1.21,"d":"-1.210"},-1.212,0]
[329,89.04768,"C3H7NO2","1-nitropropane",null,9.588494070213377,null,null,"Metacyc",{"$nulls":5},"CPD-8127",{"$nulls":3},"JSZOAYXJRCEYSX-UHFFFAOYSA-N","CCC[N+]([O-])=O",1.1,0.9,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},2,0,0,{"v":0,"d":"0.000"},89.05,0,2,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":9.3,"d":"9.30"},{"$nulls":7},{"v":0.9,"d":"0.900"},{"v":0.89,"d":"0.890"},0.734,0]
[330,89.04768,"C3H7NO2","glycine methyl ester",null,15.090948287532443,null,null,"Metacyc",{"$nulls":5},"CPD-9383",{"$nulls":3},"KQSSATDQUYCRGS-UHFFFAOYSA-N","COC(=O)CN",-1.04,-3.93,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},2,0,0,0.011,89.05,1,2,null,7.1,{"v":-7.5,"d":"-7.50"},{"$nulls":12},{"v":-2.59,"d":"-2.590"},{"v":-1.17,"d":"-1.170"},-1.007,0]
[331,89.05891,"C2H7N3O","N-(Aminomethyl)urea",null,20.50546817435574,null,null,"KEGG",null,null,"C06383",{"$nulls":4},7094,null,"CKLDBLDTILPFHV-UHFFFAOYSA-N","NCNC(N)=O",-1.83,-4.85,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},1,0,0,0.034,89.06,3,2,null,8.1,{"v":-3.4,"d":"-3.40"},{"$nulls":4},{"v":15.1,"d":"15.10"},{"$nulls":7},{"v":-4.27,"d":"-4.270"},{"v":-2.58,"d":"-2.580"},-1.876,0]
[332,89.08406,"C4H11NO","N-dimethylethanolamine",null,15.184664460243713,null,null,"Metacyc","superpathway of choline biosynthesis __ choline biosynthesis II",{"$nulls":4},"CPD-5602",{"$nulls":3},"UEEJHVSXFDXPFK-UHFFFAOYSA-O","CN(C)CCO",-0.59,-4,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},2,0,0,0.011,89.08,1,2,null,9,{"v":-2.5,"d":"-2.50"},{"$nulls":4},{"v":15.6,"d":"15.60"},{"$nulls":7},{"v":-3.71,"d":"-3.710"},{"v":-2.13,"d":"-2.130"},-0.815,0,{"$nulls":4},"PfApicyc"]
[333,89.98724,"C3H3OCl","cis-3-Chloroallyl aldehyde",null,8.053703565324993,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG","3-Chloroacrylic acid degradation","map00641","C16348",{"$nulls":6},"ZSOPPQGHWJVKJB-UPHRSURJSA-N","Cl\\C=C/C=O",0.52,0.69,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},89.99,0,1,null,-5.3,{"$nulls":13},{"v":0.69,"d":"0.690"},{"v":0.69,"d":"0.690"},0.692,0,null,null,"TBR"]
[334,89.98724,"C3H3OCl","3-Chloroallyl aldehyde",null,8.053703565324993,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG","3-Chloroacrylic acid degradation","map00641","C06613",{"$nulls":6},"ZSOPPQGHWJVKJB-OWOJBTEDSA-N","Cl\\C=C\\C=O",0.69,0.69,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},89.99,0,1,null,-5.3,{"$nulls":13},{"v":0.69,"d":"0.690"},{"v":0.69,"d":"0.690"},0.692,0,null,null,"TBR"]
[335,89.99531,"C2H2O4","Oxalate",null,10.988106486372255,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Glyoxylate and dicarboxylate metabolism","map00630","C00209","LMFA01170031","HMDB02329","OXALATE","144-62-7",7811,113,"MUBZPKHOEPUJKR-UHFFFAOYSA-N","OC(=O)C(O)=O",-0.26,-2.48,{"v":0,"d":"0.00"},1.19,1,0,0,0.022,90,2,4,{"$nulls":7},{"v":1.4,"d":"1.40"},{"v":4.1,"d":"4.10"},{"$nulls":6},{"v":-5.1,"d":"-5.100"},{"v":-6.89,"d":"-6.890"},-7.304,0,null,"Central","TBR",{"$nulls":5},"Ecocyc"]
[336,90.01394,"C3H6OS","Propanethial S-oxide",null,7.869586369924595,null,null,"KEGG_Metacyc","isoalliin degradation",null,"C08389",null,null,"CPD-9305","32157-29-2",null,null,"BAZSXBOAXJLRNH-UHFFFAOYSA-N","CCC=S=O",1.15,1.15,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},90.01,0,1,{"$nulls":15},{"v":1.15,"d":"1.150"},{"v":1.15,"d":"1.150"},1.146,0]
[337,90.01394,"C3H6OS","allylsulfenate",null,8.167023063442137,null,null,"Metacyc","alliin degradation",{"$nulls":4},"CPD-9273",{"$nulls":3},"WLHNIAVMSNXYHO-UHFFFAOYSA-N","OSCC=C",0.81,1.16,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,0.011,90.01,1,1,null,-3.2,{"$nulls":5},{"v":14,"d":"14.00"},{"$nulls":7},{"v":1.16,"d":"1.160"},{"v":1.16,"d":"1.160"},1.157,0]
[338,90.01394,"C3H6OS","1-propenylsulfenate",null,8.265030459239329,null,null,"Metacyc","isoalliin degradation",{"$nulls":4},"CPD-9304",{"$nulls":3},"MJPOWQTYEJVYKF-NSCUHMNNSA-N","CC=CSO",0.96,1.19,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.011,90.01,1,1,null,-3.3,{"$nulls":5},{"v":14,"d":"14.00"},{"$nulls":7},{"v":1.19,"d":"1.190"},{"v":1.19,"d":"1.190"},1.189,0]
[339,{"v":90.0317,"d":"90.03170"},"C3H6O3","(R)-Lactate",null,9.751876376410546,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Pyruvate metabolism","map00620","C00256","LMFA01050002","HMDB01311","D-LACTATE","10326-41-7",341,6150,"JVTAAEKCZFNVCJ-UWTATZPHSA-N","C[C@@H](O)C(O)=O",-0.47,-0.65,{"v":0,"d":"0.00"},0.34,1,0,0,0.022,90.03,2,3,null,-3.7,{"$nulls":5},{"v":3.8,"d":"3.80"},{"v":14.6,"d":"14.60"},{"$nulls":6},{"v":-2.19,"d":"-2.190"},{"v":-3.74,"d":"-3.740"},-3.992,0,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc","Leishcyc","Yeastcyc","Humancyc","Ecocyc"]
[342,{"v":90.0317,"d":"90.03170"},"C3H6O3","Glycerone",null,10.190428971115578,"Trypanocyc_TBR","Lipid Metabolism","KEGG_Metacyc_HMDB","Glycerolipid metabolism__Methane metabolism","map00561","C00184",null,"HMDB01882","DIHYDROXYACETONE","96-26-4",5453,3227,"RXKJFZQQPQGTFL-UHFFFAOYSA-N","OCC(=O)CO",-1.53,-1.53,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,0.022,90.03,2,3,null,-3.3,{"v":-3.3,"d":"-3.30"},{"v":-8.4,"d":"-8.40"},{"$nulls":3},{"v":13.5,"d":"13.50"},{"v":14.2,"d":"14.20"},{"$nulls":6},{"v":-1.53,"d":"-1.530"},{"v":-1.53,"d":"-1.530"},-1.528,0,null,"Central","Trypanocyc_TBR",null,null,"Leishcyc","Yeastcyc",null,"Ecocyc"]
[343,{"v":90.0317,"d":"90.03170"},"C3H6O3","(S)-Lactate",null,9.751876376410546,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Glycolysis / Gluconeogenesis__Pyruvate metabolism__Propanoate metabolism__Styrene degradation","map00010","C00186",null,"HMDB00190","L-LACTATE","79-33-4",422,116,"JVTAAEKCZFNVCJ-REOHCLBHSA-N","C[C@H](O)C(O)=O",-0.47,-0.65,{"v":0,"d":"0.00"},0.34,1,0,0,0.022,90.03,2,3,null,-3.7,{"$nulls":5},{"v":3.8,"d":"3.80"},{"v":14.6,"d":"14.60"},{"$nulls":6},{"v":-2.19,"d":"-2.190"},{"v":-3.74,"d":"-3.740"},-3.992,0,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc",null,null,"Humancyc","Ecocyc"]
[344,{"v":90.0317,"d":"90.03170"},"C3H6O3","D-Glyceraldehyde",null,10.295228958593881,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc","Fructose and mannose metabolism__Glycerolipid metabolism","map00051","C00577",null,null,"GLYCERALD","453-17-8",4186,null,"MNQZXJOMYWMBOU-VKHMYHEASA-N","OC[C@@H](O)C=O",-1.68,-1.68,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,0.022,90.03,2,3,null,-3,{"v":-3.7,"d":"-3.70"},{"v":-7.6,"d":"-7.60"},{"$nulls":3},{"v":12.8,"d":"12.80"},{"v":15.1,"d":"15.10"},{"v":18.7,"d":"18.70"},{"$nulls":5},{"v":-1.68,"d":"-1.680"},{"v":-1.68,"d":"-1.680"},-1.677,0,null,"Central","Trypanocyc_TBR",null,null,"Leishcyc",null,"Humancyc"]
[340,{"v":90.0317,"d":"90.03170"},"C3H6O3","Glyceraldehyde",null,10.295228958593881,"Trypanocyc","Lipid Metabolism","KEGG_Metacyc_HMDB","GlycerolipidMetabolism",null,"C02154",null,"HMDB01051","CPD0-1551","367-47-5",5445,4176,"MNQZXJOMYWMBOU-UHFFFAOYSA-N","OCC(O)C=O",-1.68,-1.68,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,0.022,90.03,2,3,null,-3,{"v":-3.7,"d":"-3.70"},{"v":-7.6,"d":"-7.60"},{"$nulls":3},{"v":12.8,"d":"12.80"},{"v":15.1,"d":"15.10"},{"v":18.7,"d":"18.70"},{"$nulls":5},{"v":-1.68,"d":"-1.680"},{"v":-1.68,"d":"-1.680"},-1.677,0,null,"Central","Trypanocyc"]
[341,{"v":90.0317,"d":"90.03170"},"C3H6O3","3-Hydroxypropanoate",null,9.74733929945612,"TBR","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","beta-Alanine metabolism__Propanoate metabolism","map00410","C01013","LMFA01050003","HMDB00700","3-HYDROXY-PROPIONATE","503-66-2",1553,5668,"ALRHLSYJTWAHJZ-UHFFFAOYSA-N","OCCC(O)=O",-0.8,-0.88,{"v":0,"d":"0.00"},0.17,2,0,0,0.022,90.03,2,3,null,-2.5,{"$nulls":5},{"v":4.2,"d":"4.20"},{"v":16,"d":"16.00"},{"$nulls":6},{"v":-2.12,"d":"-2.120"},{"v":-3.84,"d":"-3.840"},{"v":-4.31,"d":"-4.310"},0,null,"Central","TBR","Pbcyc","PfApicyc",{"$nulls":3},"Ecocyc"]
[345,90.04293,"C2H6N2O2","Methylazoxymethanol",null,16.01634597409711,null,null,"KEGG_Metacyc",null,null,"C02390",null,null,"CPD-2421","590-96-5",6868,null,"BJNBRIBHKLJMAG-ARJAWSKDSA-N","C\\[N+]([O-])=N/CO",-1.42,-1.49,1.82,{"v":1,"d":"1.00"},1,0,0,0.011,90.04,1,4,1,4.2,{"v":-3.7,"d":"-3.70"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":12.9,"d":"12.90"},{"$nulls":7},{"v":-1.42,"d":"-1.420"},{"v":-1.42,"d":"-1.420"},{"v":-1.42,"d":"-1.420"},0]
[346,90.04293,"C2H6N2O2","N-(Hydroxymethyl)urea",null,11.288324642696612,null,null,"KEGG_Metacyc",null,null,"C06384",null,null,"N-HYDROXYMETHYLUREA","1000-82-4",7097,null,"VGGLHLAESQEWCR-UHFFFAOYSA-N","NC(=O)NCO",-1.72,-1.72,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.033,90.04,3,2,null,-3,{"v":-3.3,"d":"-3.30"},{"$nulls":4},{"v":14,"d":"14.00"},{"v":14.1,"d":"14.10"},{"$nulls":6},{"v":-1.72,"d":"-1.720"},{"v":-1.72,"d":"-1.720"},{"v":-1.72,"d":"-1.720"},0]
[347,90.05032,"C4H10S","Diethyl sulfide",null,7.562044200807204,null,null,"KEGG",null,null,"C02272",{"$nulls":3},"352-93-2",4526,null,"LJSQFQKUNVCTIA-UHFFFAOYSA-N","CCSCC",1.73,1.73,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},90.05,0,0,{"$nulls":15},{"v":1.73,"d":"1.730"},{"v":1.73,"d":"1.730"},{"v":1.73,"d":"1.730"},0]
[348,90.06808,"C4H10O2","(R,R)-Butane-2,3-diol",null,9.60672924118361,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Butanoate metabolism","map00650","C03044",null,"HMDB03156","BUTANEDIOL","24347-58-8",357,104,"OWBTYPJTUOEWEK-QWWZWVQMSA-N","C[C@@H](O)[C@@H](C)O",-0.38,-0.38,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.022,90.07,2,2,null,-3,{"v":-3,"d":"-3.00"},{"$nulls":4},{"v":14.2,"d":"14.20"},{"v":15.7,"d":"15.70"},{"$nulls":6},{"v":-0.38,"d":"-0.380"},{"v":-0.38,"d":"-0.380"},-0.376,0,null,"Central","Trypanocyc_TBR",null,null,"Leishcyc","Yeastcyc"]
[349,90.06808,"C4H10O2","(S,S)-Butane-2,3-diol",null,9.60672924118361,"TBR","Carbohydrate Metabolism","KEGG_Metacyc","Butanoate metabolism","map00650","C03046",null,null,"CPD-346","19132-06-0",445,null,"OWBTYPJTUOEWEK-IMJSIDKUSA-N","C[C@H](O)[C@H](C)O",-0.38,-0.38,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.022,90.07,2,2,null,-3,{"v":-3,"d":"-3.00"},{"$nulls":4},{"v":14.2,"d":"14.20"},{"v":15.7,"d":"15.70"},{"$nulls":6},{"v":-0.38,"d":"-0.380"},{"v":-0.38,"d":"-0.380"},-0.376,0,null,"Central","TBR"]
[350,90.06808,"C4H10O2","2-Ethoxyethanol",null,8.679361143372146,null,null,"KEGG",null,null,"C14687",{"$nulls":3},"110-80-5",34272,null,"ZNQVEEAIQZEUHB-UHFFFAOYSA-N","CCOCCO",-0.39,-0.21,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,0.011,90.07,1,2,null,-2.7,{"v":-4.1,"d":"-4.10"},{"$nulls":4},{"v":15.1,"d":"15.10"},{"$nulls":7},{"v":-0.21,"d":"-0.210"},{"v":-0.21,"d":"-0.210"},-0.209,0]
[351,90.06808,"C4H10O2","tertiary butyl hydroperoxide",null,8.35872145628589,null,null,"Metacyc",{"$nulls":5},"BUTYL-HYDROPEROXIDE",{"$nulls":3},"CIHOLLKRGTVIJN-UHFFFAOYSA-N","CC(C)(C)OO",0.49,0.98,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.011,90.07,1,2,null,-4.2,{"v":-5.1,"d":"-5.10"},{"$nulls":4},{"v":11.7,"d":"11.70"},{"$nulls":7},{"v":0.99,"d":"0.990"},{"v":0.99,"d":"0.990"},0.984,0]
[352,90.06808,"C4H10O2","(R,S)-2,3-butanediol",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12004",{"$nulls":34},0]
[353,90.06808,"C4H10O2","1,2-butanediol",null,9.386744691128605,null,null,"Metacyc",{"$nulls":5},"CPD-12010",{"$nulls":3},"BMRWNKZVCUKKSR-UHFFFAOYSA-N","CCC(O)CO",-0.43,-0.27,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,0.022,90.07,2,2,null,-2.9,{"v":-3,"d":"-3.00"},{"$nulls":4},{"v":14.3,"d":"14.30"},{"v":15.8,"d":"15.80"},{"$nulls":6},{"v":-0.27,"d":"-0.270"},{"v":-0.27,"d":"-0.270"},{"v":-0.27,"d":"-0.270"},0]
[354,90.07931,"C3H10N2O","DL-1,3-diaminopropan-2-ol",null,41.52053219730743,null,null,"Metacyc",{"$nulls":5},"CPD0-1258",{"$nulls":3},"UYBWIEGTWASWSR-UHFFFAOYSA-P","NCC(O)CN",-2.08,-8.11,{"v":2,"d":"2.00"},{"v":0,"d":"0.00"},2,0,0,0.033,90.08,3,3,null,9.9,{"v":8.1,"d":"8.10"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":-7.53,"d":"-7.530"},{"v":-5.18,"d":"-5.180"},-3.005,0]
[355,90.07931,"C3H10N2O","N4-hydroxy-1-aminopropane",null,24.71915530940331,null,null,"Metacyc","rhizobactin 1021 biosynthesis",{"$nulls":4},"CPD-1022",{"$nulls":3},"ANASLDNQNLOBFE-UHFFFAOYSA-O","NCCCNO",-1.37,-4.79,1.69,{"v":0,"d":"0.00"},3,0,0,0.033,90.08,3,3,null,9.9,{"v":3.8,"d":"3.80"},{"v":-2.3,"d":"-2.30"},{"$nulls":3},{"v":16.1,"d":"16.10"},{"$nulls":7},{"v":-4.28,"d":"-4.280"},{"v":-3.62,"d":"-3.620"},-2.172,0]
[356,91.02694,"C2H5NO3","carboxymethoxylamine",null,13.742348906926388,null,null,"Metacyc",{"$nulls":5},"CARBOXYMETHOXYLAMINE","645-88-5",null,null,"NQRKYASMKDDGHT-UHFFFAOYSA-M","NOCC(O)=O",-1.94,-2.25,0.91,0.69,2,0,0,0.022,91.03,2,4,null,4.5,{"$nulls":5},{"v":3.2,"d":"3.20"},{"$nulls":7},{"v":-3.07,"d":"-3.070"},{"v":-4.3,"d":"-4.300"},-4.411,0]
[357,91.02694,"C2H5NO3","2-nitroethanol",null,11.45788183931555,null,null,"Metacyc",{"$nulls":5},"CPD-8149",{"$nulls":3},"UGXHCASBUYZZDN-UHFFFAOYSA-N","OCC[N+]([O-])=O",-0.45,-0.67,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},2,0,0,0.011,91.03,1,3,1,-2.8,{"$nulls":4},{"v":1,"d":"1.00"},{"v":7.1,"d":"7.10"},{"v":14.9,"d":"14.90"},{"$nulls":6},{"v":-0.68,"d":"-0.680"},{"v":-1.18,"d":"-1.180"},-2.577,0]
[358,91.06333,"C3H9NO2","3-Aminopropane-1,2-diol",null,20.069703034820527,null,null,"KEGG_Metacyc",null,null,"C06057",null,null,"3-AMINO-12-PROPANEDIOL",{"$nulls":3},"KQIGMPWTAHJUMN-VKHMYHEASA-N","NC[C@H](O)CO",-1.95,-4.98,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},2,0,0,0.033,91.06,3,3,null,9.2,{"v":-3,"d":"-3.00"},{"v":-3.2,"d":"-3.20"},{"$nulls":3},{"v":14,"d":"14.00"},{"v":15.7,"d":"15.70"},{"$nulls":6},{"v":-4.9,"d":"-4.900"},{"v":-3.75,"d":"-3.750"},-2.371,0]
[359,91.06333,"C3H9NO2","serinol",null,20.069703034820527,null,null,"Metacyc",{"$nulls":5},"CPD-9382","534-03-2",295310,null,"KJJPLEZQSCZCKE-UHFFFAOYSA-O","NC(CO)CO",-2.03,-4.98,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},2,0,0,0.033,91.06,3,3,null,9.2,{"v":-2.8,"d":"-2.80"},{"v":-2.8,"d":"-2.80"},{"$nulls":3},{"v":14.8,"d":"14.80"},{"v":15.5,"d":"15.50"},{"$nulls":6},{"v":-4.9,"d":"-4.900"},{"v":-3.76,"d":"-3.760"},-2.376,0]
[360,{"v":91.9932,"d":"91.99320"},"C2H4O2S","Thioglycolate",null,9.414497276154625,null,null,"KEGG_Metacyc",null,null,"C02086",null,null,"THIOGLYCOLATE","68-11-1",9554,null,"CWERGRDVMFNCDR-UHFFFAOYSA-N","OC(=O)CS",0,-0.08,{"v":0,"d":"0.00"},0.17,1,0,0,0.022,91.99,2,2,null,-9.9,{"$nulls":5},{"v":4.2,"d":"4.20"},{"v":9.9,"d":"9.90"},{"$nulls":6},{"v":-1.32,"d":"-1.320"},{"v":-3.03,"d":"-3.030"},-3.554,0,{"$nulls":8},"Ecocyc"]
[361,92.00289,"C3H5OCl","trans-3-Chloro-2-propene-1-ol",null,8.56836518600143,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG","3-Chloroacrylic acid degradation","map00641","C06611",{"$nulls":4},10710,null,"HJGHXDNIPAWLLE-OWOJBTEDSA-N","OCC=CCl",0.53,0.53,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.011,92,1,1,null,-2.5,{"$nulls":5},{"v":15.6,"d":"15.60"},{"$nulls":7},{"v":0.53,"d":"0.530"},{"v":0.53,"d":"0.530"},{"v":0.53,"d":"0.530"},0,null,null,"TBR"]
[362,92.00289,"C3H5OCl","cis-3-Chloro-2-propene-1-ol",null,8.56836518600143,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG","3-Chloroacrylic acid degradation","map00641","C06612",{"$nulls":4},10473,null,"HJGHXDNIPAWLLE-UPHRSURJSA-N","OCC=CCl",0.53,0.53,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.011,92,1,1,null,-2.5,{"$nulls":5},{"v":15.6,"d":"15.60"},{"$nulls":7},{"v":0.53,"d":"0.530"},{"v":0.53,"d":"0.530"},{"v":0.53,"d":"0.530"},0,null,null,"TBR"]
[363,92.00289,"C3H5OCl","Epichlorohydrin",null,8.05783040399682,null,null,"KEGG",null,null,"C14449",{"$nulls":3},"106-89-8",34737,null,"BRLQWZUYTZBJKN-UHFFFAOYSA-N","C1C(O1)CCl",0.68,0.68,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},92.00289249,0,1,null,-4.187369151,{"$nulls":13},0.677,0.677,0.677,0]
[364,92.02959,"C3H8OS","methylmercaptoethanol",null,8.57027172355137,null,null,"Metacyc",{"$nulls":5},"CPD-7677",{"$nulls":3},"WBBPRCNXBQTYLF-UHFFFAOYSA-N","CSCCO",0.11,0.27,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,0.011,92.03,1,1,null,-2.6,{"$nulls":5},{"v":15.6,"d":"15.60"},{"$nulls":7},{"v":0.27,"d":"0.270"},{"v":0.27,"d":"0.270"},0.274,0]
[365,92.02959,"C3H8OS","mercapto-2-propanol",null,9.206255428926692,null,null,"Metacyc",{"$nulls":5},"CPD-7678",{"$nulls":3},"FETFXNFGOYOOSP-UHFFFAOYSA-N","CC(O)CS",0.06,0.3,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.022,92.03,2,1,null,-2.7,{"v":-9.6,"d":"-9.60"},{"$nulls":4},{"v":9.9,"d":"9.90"},{"v":15.9,"d":"15.90"},{"$nulls":6},{"v":0.3,"d":"0.300"},{"v":0.3,"d":"0.300"},{"v":0.26,"d":"0.260"},0]
[366,92.04735,"C3H8O3","Glycerol",10.23,11.17569131728872,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Galactose metabolism__Glycerolipid metabolism","map00052","C00116",null,"HMDB00131","GLYCEROL","56-81-5",5448,105,"PEDCQBHIVMGVHV-UHFFFAOYSA-N","OCC(O)CO",-1.84,-1.84,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,0.033,92.05,3,3,null,-3,{"v":-3,"d":"-3.00"},{"v":-3.4,"d":"-3.40"},{"$nulls":3},{"v":13.6,"d":"13.60"},{"v":15.2,"d":"15.20"},{"v":16.1,"d":"16.10"},{"$nulls":5},{"v":-1.84,"d":"-1.840"},{"v":-1.84,"d":"-1.840"},-1.839,0,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc","Leishcyc","Yeastcyc","Humancyc","Ecocyc"]
[367,{"v":92.0626,"d":"92.06260"},"C7H8","Toluene",null,7.477113620310824,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation__Benzoate degradation via CoA ligation","map00622","C01455",null,null,"TOLUENE","108-88-3",9624,null,"YXFVVABEGXRONW-UHFFFAOYSA-N","Cc1ccccc1",2.49,2.49,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},92.06,0,0,{"$nulls":15},{"v":2.49,"d":"2.490"},{"v":2.49,"d":"2.490"},2.487,0,null,null,"TBR",{"$nulls":4},"Humancyc"]
[368,92.97069,"CH3NS2","sodium diethyldithiocarbamate",null,9.54524652164998,null,null,"Metacyc",{"$nulls":5},"DIETHYLDITHIOCARBAMATE",{"$nulls":3},"DKVNPHBNOWQYFE-UHFFFAOYSA-M","NC(S)=S",0.54,-0.13,{"v":0,"d":"0.00"},0.96,0,0,0,0.022,92.97,2,0,{"$nulls":7},{"v":2.1,"d":"2.10"},{"$nulls":7},{"v":-0.29,"d":"-0.290"},{"v":-0.3,"d":"-0.300"},-0.296,0]
[369,93.05785,"C6H7N","Aniline",null,11.19769109926117,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Naphthalene and anthracene degradation","map00626","C00292",null,"HMDB03012","ANILINE","62-53-3",2732,489,"PAYRUJLWNCNPSJ-UHFFFAOYSA-N","Nc1ccccc1",1.14,0.01,0.93,{"v":0,"d":"0.00"},0,1,0,0.011,93.06,1,1,null,4.6,{"$nulls":13},{"v":1.09,"d":"1.090"},{"v":1.14,"d":"1.140"},1.144,0]
[370,93.05785,"C6H7N","N-Methylpyridinium",null,13.583683733846357,null,null,"KEGG_Metacyc",null,null,"C02724",null,null,"CPD-393",null,7324,null,"PQBAWAQIRZIWIV-UHFFFAOYSA-N","C[n+]1ccccc1",-3.19,-3.19,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},94.07,0,0,1,{"$nulls":14},{"v":-3.19,"d":"-3.190"},{"v":-3.19,"d":"-3.190"},-3.188,0]
[371,93.05785,"C6H7N","2-Methylpyridine",null,11.016430039234553,null,null,"KEGG",null,null,"C14447",{"$nulls":3},"109-06-8",34297,null,"BSKHPKMHTQYZBB-UHFFFAOYSA-N","Cc1ccccn1",0.91,-0.51,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},93.06,0,1,null,5.8,{"$nulls":13},{"v":0.43,"d":"0.430"},{"v":0.88,"d":"0.880"},0.887,0]
[372,93.92275,"Cl2Mg","MgCl2",null,10.203171547286356,null,null,"KEGG_Metacyc",null,null,"C07755",null,null,"MGCL2",{"$nulls":3},"TWRXJAOTZQYOKJ-UHFFFAOYSA-L","[Cl-][Mg++][Cl-]",0.47,0.47,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},93.92,0,0,1,{"$nulls":5},{"v":1,"d":"1.00"},{"$nulls":8},{"v":0.47,"d":"0.470"},{"v":0.47,"d":"0.470"},0.469,0]
[373,93.93771,"C2Cl2","Dichloroacetylene",null,7.810390839853143,null,null,"KEGG",null,null,"C11089",{"$nulls":3},"7572-29-4",null,null,"ZMJOVJSTYLQINE-UHFFFAOYSA-N","ClC#CCl",1.56,1.56,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},93.94,0,0,{"$nulls":15},{"v":1.56,"d":"1.560"},{"v":1.56,"d":"1.560"},1.561,0]
[374,93.94181,"CH3Br","methyl bromide",null,8.023343033611658,null,null,"Metacyc",{"$nulls":5},"CPD-12221",{"$nulls":3},"GZUXJHMPEANEGY-UHFFFAOYSA-N","CBr",0.94,1.02,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},93.94,0,0,{"$nulls":15},{"v":1.02,"d":"1.020"},{"v":1.02,"d":"1.020"},1.022,0]
[375,93.98216,"C2H3O2Cl","Chloroacetic acid",null,8.924144888290142,"Trypanocyc_TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","gamma-Hexachlorocyclohexane degradation__1,2-Dichloroethane degradation__Metabolism of xenobiotics by cytochrome P450","map00361","C06755",null,null,"CHLOROACETIC-ACID","79-11-8",3622,null,"FOCAUTSVDIKZOP-UHFFFAOYSA-N","OC(=O)CCl",0.42,-0.26,{"v":0,"d":"0.00"},0.74,1,0,0,0.011,93.98,1,2,{"$nulls":7},{"v":3.1,"d":"3.10"},{"$nulls":7},{"v":-2.1,"d":"-2.100"},{"v":-3.15,"d":"-3.150"},-3.214,0,null,null,"Trypanocyc_TBR"]
[376,93.99109,"C2H6S2","Dimethyl disulfide",null,7.792925872600442,null,null,"KEGG_HMDB",null,null,"C08371",null,"HMDB05879",null,"624-92-0",4608,null,"WQOXQRCZOLPYPM-UHFFFAOYSA-N","CSSC",1.35,1.35,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},93.99,0,0,{"$nulls":15},{"v":1.35,"d":"1.350"},{"v":1.35,"d":"1.350"},{"v":1.35,"d":"1.350"},0]
[377,94.00885,"C2H6O2S","Sulfonylbismethane",null,9.130386914026253,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","CS(C)(=O)=O",-1.3,-1.3,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},94.01,0,2,{"$nulls":15},{"v":-1.3,"d":"-1.300"},{"v":-1.3,"d":"-1.300"},-1.301,0]
[378,94.04187,"C6H6O","Phenol",null,8.167900492942929,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Tyrosine metabolism__Naphthalene and anthracene degradation__Benzoate degradation via CoA ligation","map00350","C00146",null,"HMDB00228","PHENOL","108-95-2",8071,128,"ISWSIDIOOBJBQZ-UHFFFAOYSA-N","Oc1ccccc1",1.67,1.67,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.011,94.04,1,1,null,-5.5,{"$nulls":5},{"v":10,"d":"10.00"},{"$nulls":7},{"v":1.67,"d":"1.670"},{"v":1.67,"d":"1.670"},{"v":1.63,"d":"1.630"},0,null,"Central","TBR"]
[379,94.04187,"C6H6O","Arene oxide",null,8.047946056627852,null,null,"KEGG",null,null,"C01782",{"$nulls":6},"WDFZWSZNOFELJY-UHFFFAOYSA-N","O1C2C=CC=CC12",0.96,0.96,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},94.04,0,1,null,-4.3,{"$nulls":13},{"v":0.96,"d":"0.960"},{"v":0.96,"d":"0.960"},0.955,0]
[380,{"v":94.0531,"d":"94.05310"},"C5H6N2","4-Aminopyridine",null,12.386849190570938,null,"Xenobiotics Drugs etc","KEGG",null,null,"C13728",{"$nulls":3},"504-24-5",34385,null,"NUKYPUAOHBNCPY-UHFFFAOYSA-N","Nc1ccncc1",-0.07,-1.06,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,1,0,0.011,94.05,1,2,null,8.9,{"v":-4.9,"d":"-4.90"},{"$nulls":12},{"v":-1.06,"d":"-1.060"},{"v":-0.97,"d":"-0.970"},-0.311,0]
[381,{"v":94.0531,"d":"94.05310"},"C5H6N2","glutaronitrile",null,8.16874249294422,null,null,"Metacyc",{"$nulls":5},"CPD-8864",{"$nulls":3},"ZTOMUSMDRMJOTH-UHFFFAOYSA-N","N#CCCCC#N",-0.3,0.16,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},94.05,0,2,{"$nulls":15},{"v":0.16,"d":"0.160"},{"v":0.16,"d":"0.160"},0.162,0]
[382,95.03711,"C5H5NO","2-Hydroxypyridine",null,8.95487744557767,null,null,"KEGG_Metacyc",null,null,"C02502",null,null,"2-HYDROXYPYRIDINE","142-08-5",1172,null,"UBQKCCHYAOITMY-UHFFFAOYSA-N","O=c1cccc[nH]1",0.02,0.02,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.011,95.04,1,1,null,-3.3,{"$nulls":5},{"v":11.4,"d":"11.40"},{"$nulls":7},{"v":0.02,"d":"0.020"},{"v":0.02,"d":"0.020"},0.015,0]
[383,95.03711,"C5H5NO","pyridine-N-oxide",null,10.928275451455837,null,null,"Metacyc",{"$nulls":5},"CPD0-2087",{"$nulls":3},"ILVXOBCQQYKLDS-UHFFFAOYSA-N","[O-][N+]1=CC=CC=C1",-0.81,-0.51,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},0,1,0,{"v":0,"d":"0.000"},95.04,0,1,1,1,{"$nulls":4},{"v":1,"d":"1.00"},{"$nulls":8},{"v":-0.51,"d":"-0.510"},{"v":-0.51,"d":"-0.510"},-0.505,0]
[384,95.03711,"C5H5NO","3-hydroxypyridine",null,11.76580332779151,null,null,"Metacyc",{"$nulls":5},"CPD-12318",{"$nulls":3},"GRFNBEZIAWKNCO-UHFFFAOYSA-N","OC1=CN=CC=C1",0.45,-0.47,0.98,{"v":0,"d":"0.00"},0,1,0,0.011,95.04,1,2,null,5.3,{"v":-5.4,"d":"-5.40"},{"$nulls":4},{"v":9.2,"d":"9.20"},{"$nulls":7},{"v":0.28,"d":"0.280"},{"v":0.44,"d":"0.440"},0.229,0]
[385,95.94782,"CH4Se","Methaneselenol",null,8.291559575061088,"TBR","Amino Acid Metabolism","KEGG","Selenoamino acid metabolism","map00450","C05703",{"$nulls":6},"APKHDKJWSHYLEU-UHFFFAOYSA-N","C[Se]",0.39,0.39,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},94.94,0,0,{"$nulls":15},{"v":0.39,"d":"0.390"},{"v":0.39,"d":"0.390"},{"v":0.39,"d":"0.390"},0,null,"Central","TBR"]
[386,95.95336,"C2H2Cl2","trans-1,2-Dichloroethene",null,7.742683605202654,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Tetrachloroethene degradation","map00625","C06791",null,null,"TRANS-12-DCE","540-59-0",10701,null,"KFUSEUYYWQURPO-OWOJBTEDSA-N","ClC=CCl",1.74,1.74,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},95.95,0,0,{"$nulls":15},{"v":1.74,"d":"1.740"},{"v":1.74,"d":"1.740"},1.741,0,null,null,"TBR"]
[387,95.95336,"C2H2Cl2","cis-1,2-Dichloroethene",null,7.742683605202654,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Tetrachloroethene degradation","map00625","C06792",null,null,"DICHLOROETHENE","156-59-2",10455,null,"KFUSEUYYWQURPO-UPHRSURJSA-N","ClC=CCl",1.74,1.74,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},95.95,0,0,{"$nulls":15},{"v":1.74,"d":"1.740"},{"v":1.74,"d":"1.740"},1.741,0,null,null,"TBR"]
[388,95.95336,"C2H2Cl2","1,1-DCE",null,7.698422805604728,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Metabolism of xenobiotics by cytochrome P450","map00980","C14039",null,null,"11-DCE","75-35-4",34031,null,"LGXVIGDEPROXKC-UHFFFAOYSA-N","ClC(Cl)=C",1.82,1.86,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},95.95,0,0,{"$nulls":15},{"v":1.86,"d":"1.860"},{"v":1.86,"d":"1.860"},1.861,0]
[389,95.96125,"[HPO4]2-","Hydrogenphosphate",null,13.005183387201392,null,null,"KEGG_HMDB",null,null,"C01293",null,"HMDB00973",{"$nulls":4},"NBIIXXVUZAFLBC-UHFFFAOYSA-L","OP([O-])([O-])=O",-1.02,-2.65,{"v":0,"d":"0.00"},1.98,0,0,1,{"v":0.01,"d":"0.010"},95.96,1,4,{"$nulls":6},{"v":1,"d":"1.00"},{"v":1.8,"d":"1.80"},{"v":7,"d":"7.00"},{"v":12.9,"d":"12.90"},{"$nulls":5},{"v":-3.39,"d":"-3.390"},{"v":-3.97,"d":"-3.970"},-5.282,0]
[390,95.98812,"CH4O3S","Methanesulfonic acid",null,11.028525126008581,null,null,"KEGG_Metacyc","dimethylsulfide degradation II (oxidation) __ methanesulfonate degradation",null,"C11145",null,null,"CPD-3746","75-75-2",6813,null,"AFVFQIVMOAPDHO-UHFFFAOYSA-N","CS(O)(=O)=O",-0.96,-3.34,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0.01,"d":"0.010"},95.99,1,3,{"$nulls":7},{"v":-1.6,"d":"-1.60"},{"$nulls":7},{"v":-3.34,"d":"-3.340"},{"v":-3.34,"d":"-3.340"},-3.337,0]
[391,95.99272,"[2Cu]HO4S","copper sulfate(aq)",null,14.743151522923043,null,null,"Metacyc",{"$nulls":5},"CUSO4",null,23414,null,"ARUVKPQLZAKDPS-UHFFFAOYSA-L","OS(=O)(=O)O[2Cu+]",-1.35,-3.61,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},1,0,0,{"v":0.01,"d":"0.010"},97,1,3,1,{"$nulls":6},{"v":-3,"d":"-3.00"},{"$nulls":7},{"v":-3.61,"d":"-3.610"},{"v":-3.61,"d":"-3.610"},{"v":-3.61,"d":"-3.610"},0]
[392,95.99763,"CH5O3P","methylphosphonate",null,11.38148724320178,null,null,"Metacyc",{"$nulls":5},"CPD0-1068",{"$nulls":3},"YACKEPLHDIMKIO-UHFFFAOYSA-N","CP(O)(O)=O",-1.39,-2.77,{"v":0,"d":"0.00"},0.98,0,0,0,0.021,96,2,3,{"$nulls":7},{"v":1.9,"d":"1.90"},{"v":8.3,"d":"8.30"},{"$nulls":6},{"v":-3.49,"d":"-3.490"},{"v":-3.56,"d":"-3.560"},{"v":-4.25,"d":"-4.250"},0]
[393,96.02113,"C5H4O2","Protoanemonin",null,8.13136440914643,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","1,4-Dichlorobenzene degradation","map00627","C07090",null,null,"CPD-10640","108-28-1",8585,null,"RNYZJZKPGHQTJR-UHFFFAOYSA-N","C=C1OC(=O)C=C1",0.76,0.76,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},96.02,0,1,null,-6.9,{"$nulls":13},{"v":0.76,"d":"0.760"},{"v":0.76,"d":"0.760"},0.757,0]
[394,96.02113,"C5H4O2","Furfural",null,11.39446787710265,null,null,"KEGG_Metacyc","methanofuran biosynthesis",null,"C14279",null,null,"CPD-7643","98-01-1",null,null,"HYBBIBNJHNGZAN-UHFFFAOYSA-N","OP(O)(=O)OCC1=COC(C=O)=C1",-0.5,-1.87,{"v":0,"d":"0.00"},0.99,4,1,1,{"v":0.01,"d":"0.010"},206,2,4,null,-4.3,{"v":-9.5,"d":"-9.50"},{"$nulls":4},{"v":1.7,"d":"1.70"},{"v":6.7,"d":"6.70"},{"$nulls":6},{"v":-2.53,"d":"-2.530"},{"v":-3.29,"d":"-3.290"},-4.559,0]
[395,96.02113,"C5H4O2","2-pyrone",null,8.135592872389788,null,null,"Metacyc",{"$nulls":5},"CPD-11706",null,37965,null,null,"O=C1OC=CC=C1",1.04,0.75,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},96.02,0,1,null,-6.9,{"$nulls":13},{"v":0.75,"d":"0.750"},{"v":0.75,"d":"0.750"},0.746,0]
[396,96.03753,"C6H5F","Fluorobenzene",null,7.604874247622948,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Fluorobenzoate degradation","map00364","C11272",null,null,"CPD-8871","462-06-6",5115,null,"PYLWMHQQBFSUBP-UHFFFAOYSA-N","Fc1ccccc1",2.12,2.12,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},96.04,0,0,{"$nulls":15},{"v":2.12,"d":"2.120"},{"v":2.12,"d":"2.120"},2.116,0]
[397,96.05751,"C6H8O","Cyclohex-2-enone",null,7.837154854634639,null,null,"KEGG_Metacyc",null,null,"C02395",null,null,"CPD-282","930-68-7",4007,null,"FWFSEYBSWVRWGL-UHFFFAOYSA-N","O=C1CCCC=C1",1.49,1.49,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},96.06,0,1,null,-4.6,{"$nulls":5},{"v":18.8,"d":"18.80"},{"$nulls":7},{"v":1.49,"d":"1.490"},{"v":1.49,"d":"1.490"},1.486,0]
[398,96.05751,"C6H8O","[FA (6:2)] 2,4-hexadienal",null,7.719709091490989,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000006",{"$nulls":5},"BATOPAZDIZEVQF-MQQKCMAXSA-N","CC=CC=CC=O",1.06,1.29,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},96.06,0,1,null,-4.1,{"$nulls":13},{"v":1.29,"d":"1.290"},{"v":1.29,"d":"1.290"},1.288,0]
[399,96.05751,"C6H8O","[FA (6:2)] 4,5-hexadienal",null,7.680882881368125,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000007",{"$nulls":5},"KURWGNIBBUMVKB-UHFFFAOYSA-N","C=C=CCCC=O",0.78,1.14,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},96.06,0,1,null,-7,{"$nulls":5},{"v":15.4,"d":"15.40"},{"$nulls":7},{"v":1.14,"d":"1.140"},{"v":1.14,"d":"1.140"},1.141,0]
[400,96.89813,"Mo","Mo2+",{"$nulls":4},"KEGG_Metacyc",null,null,"C00150",null,null,"MO+2",{"$nulls":3},"ZOKXTWBITQBERF-UHFFFAOYSA-N","[Mo++]",null,null,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},97.91,0,0,1,{"$nulls":17},0]
[401,96.96907,"[H2PO4]-","Dihydrogenphosphate",null,14.132676424955612,null,null,"HMDB",{"$nulls":4},"HMDB02105",{"$nulls":4},"NBIIXXVUZAFLBC-UHFFFAOYSA-M","OP(O)([O-])=O",-1.02,-2.65,{"v":0,"d":"0.00"},1.98,0,0,1,0.021,96.97,2,4,{"$nulls":6},{"v":1,"d":"1.00"},{"v":1.8,"d":"1.80"},{"v":7,"d":"7.00"},{"v":12.9,"d":"12.90"},{"$nulls":5},{"v":-3.39,"d":"-3.390"},{"v":-3.97,"d":"-3.970"},-5.282,0]
[402,96.99288,"H4NO3P","Phosphoramidate",null,11.66915413832864,null,null,"KEGG_Metacyc",null,null,"C02306",null,null,"PHOSPHORAMIDATE",null,8161,null,"PTMHPRAIXMAOOB-UHFFFAOYSA-N","NP(O)(O)=O",-1.59,-2.17,{"v":0,"d":"0.00"},0.74,0,0,0,0.031,96.99,3,3,null,-7.9,{"$nulls":5},{"v":3.1,"d":"3.10"},{"v":6.6,"d":"6.60"},{"$nulls":6},{"v":-3.74,"d":"-3.740"},{"v":-4.78,"d":"-4.780"},-6.039,0]
[403,97.01638,"C4H3NO2","Maleimide",null,9.268366263019798,null,null,"KEGG_Metacyc",null,null,"C07272",null,null,"MALEIMIDE","541-59-3",6654,null,"PEEHTFAAVSWFBL-UHFFFAOYSA-N","O=C1NC(=O)C=C1",-0.64,-0.64,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0.01,"d":"0.010"},97.02,1,2,null,-4.9,{"$nulls":5},{"v":10,"d":"10.00"},{"$nulls":7},{"v":-0.64,"d":"-0.640"},{"v":-0.64,"d":"-0.640"},-0.673,0]
[404,{"v":97.064,"d":"97.06400"},"C4H7N3","Deoxycytosine",null,16.99220582868174,null,null,"KEGG",null,null,"C02026",{"$nulls":3},"19408-86-7",null,null,"WKKCYLSCLQVWFD-UHFFFAOYSA-N","NC1=CC=NCN1",-0.6,-2.81,1.28,{"v":0,"d":"0.00"},0,0,0,0.021,97.06,2,3,null,5.6,{"v":3.1,"d":"3.10"},{"v":-5.5,"d":"-5.50"},{"$nulls":11},{"v":-0.95,"d":"-0.950"},{"v":-0.61,"d":"-0.610"},-0.605,0]
[405,97.96738,"H2O4S","Sulfate",null,13.089287498146883,"Trypanocyc_TBR","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Purine metabolism__Cysteine metabolism__Sulfur metabolism","map00230","C00059",null,"HMDB01448","SULFATE","7664-93-9",9335,3235,"QAOWNCQODCNURD-UHFFFAOYSA-N","OS(O)(=O)=O",-0.84,-4.76,{"v":0,"d":"0.00"},1.98,0,0,0,{"v":0.02,"d":"0.020"},97.97,2,4,{"$nulls":7},{"v":-3,"d":"-3.00"},{"v":1.9,"d":"1.90"},{"$nulls":6},{"v":-5.57,"d":"-5.570"},{"v":-5.59,"d":"-5.590"},-5.594,0,null,"Central","Trypanocyc_TBR",{"$nulls":3},"Yeastcyc","Humancyc","Ecocyc"]
[406,97.96901,"C2H4Cl2","1,2-Dichloroethane",null,7.736732039576681,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","1,2-Dichloroethane degradation","map00631","C06752",null,null,"12-DICHLOROETHANE","107-06-2",497,null,"WSLDOOZREJYCGB-UHFFFAOYSA-N","ClCCCl",1.5,1.5,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},97.97,0,0,{"$nulls":15},{"v":1.5,"d":"1.500"},{"v":1.5,"d":"1.500"},1.501,0,null,null,"TBR"]
[407,{"v":97.9769,"d":"97.97690"},"H3O4P","Orthophosphate",16.18,15.445205736237844,"TBR","Energy Metabolism","KEGG_Metacyc_HMDB","Oxidative phosphorylation__Photosynthesis__Peptidoglycan biosynthesis","map00190","C00009",null,"HMDB02142","Pi","7664-38-2",7793,3231,"NBIIXXVUZAFLBC-UHFFFAOYSA-N","OP(O)(O)=O",-1.02,-2.65,{"v":0,"d":"0.00"},0.98,0,0,1,0.031,97.98,3,4,{"$nulls":7},{"v":1.8,"d":"1.80"},{"v":7,"d":"7.00"},{"v":12.9,"d":"12.90"},{"$nulls":5},{"v":-3.39,"d":"-3.390"},{"v":-3.97,"d":"-3.970"},-5.282,0,null,"Central","TBR"]
[408,98.03678,"C5H6O2","[FA (5:2)] 2,4-pentadienoic acid",null,8.177728255769752,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030099",{"$nulls":3},37331,null,"SDVVLIIVFBKBMG-ONEGZZNKSA-N","OC(=O)C=CC=C",1.12,1.04,{"v":0,"d":"0.00"},0.04,2,0,0,{"v":0.01,"d":"0.010"},98.04,1,2,{"$nulls":7},{"v":4.9,"d":"4.90"},{"$nulls":7},{"v":0.36,"d":"0.360"},{"v":-1.41,"d":"-1.410"},-2.367,0]
[409,98.04801,"C4H6N2O","Imidazole-4-methanol",null,13.52127023062348,null,null,"KEGG",null,null,"C05562",{"$nulls":3},"822-55-9",5876,null,"QDYTUZCWBJRHKK-UHFFFAOYSA-N","OCC1=CN=CN1",-0.99,-1.58,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0.02,"d":"0.020"},98.05,2,2,null,6.5,{"v":-3,"d":"-3.00"},{"$nulls":4},{"v":12.3,"d":"12.30"},{"v":15.3,"d":"15.30"},{"$nulls":6},{"v":-1.48,"d":"-1.480"},{"v":-1.03,"d":"-1.030"},-0.994,0]
[411,98.07316,"C6H10O","3-Hexenal",null,7.626865434957109,"TBR","Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","alpha-Linolenic acid metabolism","map00592","C16310","LMFA06000003",null,"CIS-3-HEXENAL","6789-80-6",null,null,"GXANMBISFKBPEX-ARJAWSKDSA-N","CCC=CCC=O",1.29,1.29,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},98.07,0,1,null,-7,{"$nulls":5},{"v":16.2,"d":"16.20"},{"$nulls":7},{"v":1.29,"d":"1.290"},{"v":1.29,"d":"1.290"},{"v":1.29,"d":"1.290"},0,null,null,"TBR"]
[410,98.07316,"C6H10O","[FA (6:1)] 2-hexenal",null,7.736960589614427,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","superpathway of lipoxygenase __ 13-LOX and 13-HPL pathway",null,"C08497","LMFA06000002","HMDB10719","TRANS-2-HEXENAL","6728-26-3",null,null,"MBDOYVRWFFCFHM-SNAWJCMRSA-N","CCCC=CC(O)=O",1.81,1.8,{"v":0,"d":"0.00"},0.02,3,0,0,0.009,114.07,1,2,null,-4.2,{"$nulls":5},{"v":5.1,"d":"5.10"},{"$nulls":7},{"v":1.28,"d":"1.280"},{"v":-0.44,"d":"-0.440"},-1.559,0]
[412,98.07316,"C6H10O","Cyclohexanone",null,7.837154854634639,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Caprolactam degradation","map00930","C00414",null,"HMDB03315","CYCLOHEXANONE","108-94-1",4014,null,"JHIVVAPYMSGYDF-UHFFFAOYSA-N","O=C1CCCCC1",1.49,1.49,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},98.07,0,1,null,-7.3,{"$nulls":13},{"v":1.49,"d":"1.490"},{"v":1.49,"d":"1.490"},1.488,0]
[413,98.07316,"C6H10O","[FA (6:1)] 4-hexenal",null,7.877170906706642,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000004",{"$nulls":5},"DPCMFIRORYQTCL-NSCUHMNNSA-N","CC=CCCC(O)=O",1.39,1.43,{"v":0,"d":"0.00"},0.03,3,0,0,0.009,114.07,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":0.82,"d":"0.820"},{"v":-0.94,"d":"-0.940"},-1.958,0]
[414,98.07316,"C6H10O","[FA (6:1)] 5-hexenal",null,7.75664038765228,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000005",{"$nulls":5},"USLRUYZDOLMIRJ-UHFFFAOYSA-N","OC(=O)CCCC=C",1.43,1.49,{"v":0,"d":"0.00"},0.03,4,0,0,0.009,114.07,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":0.88,"d":"0.880"},{"v":-0.88,"d":"-0.880"},{"v":-1.9,"d":"-1.900"},0]
[415,99.01427,"C4H5NS","Allylisothiocyanate",null,7.537787056098958,null,null,"HMDB",{"$nulls":4},"HMDB05843",{"$nulls":4},"ZOJBYZNEUISWFT-UHFFFAOYSA-N","C=CCN=C=S",1.8,1.8,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},99.01,0,1,null,-3.9,{"$nulls":13},{"v":1.8,"d":"1.800"},{"v":1.8,"d":"1.800"},1.801,0]
[416,99.03203,"C4H5NO2","Succinimide",null,9.472952514555391,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C07273",null,null,"SUCCIMIDE","123-56-8",9307,null,"KZNICNPSHKQLFF-UHFFFAOYSA-N","O=C1CCC(=O)N1",-0.99,-0.99,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0.01,"d":"0.010"},99.03,1,2,null,-7.2,{"$nulls":5},{"v":9.9,"d":"9.90"},{"$nulls":7},{"v":-0.99,"d":"-0.990"},{"v":-1,"d":"-1.000"},-1.045,0]
[417,99.03203,"C4H5NO2","Hymexazol",null,9.002591452982932,null,null,"KEGG",null,null,"C11103",{"$nulls":3},"10004-44-1",null,null,"KGVPNLBXJKTABS-UHFFFAOYSA-N","CC1=CC(=O)NO1",-0.16,-0.16,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0.01,"d":"0.010"},99.03,1,2,null,-5.1,{"v":-7.6,"d":"-7.60"},{"$nulls":4},{"v":6.6,"d":"6.60"},{"$nulls":7},{"v":-0.19,"d":"-0.190"},{"v":-0.77,"d":"-0.770"},-1.086,0]
[418,99.06841,"C5H9NO","N-Methyl-2-pyrrolidinone",null,8.641057718259011,null,null,"KEGG",null,null,"C11118",{"$nulls":3},"872-50-4",7307,null,"SECXISVLQFMRJM-UHFFFAOYSA-N","CN1CCCC1=O",-0.36,-0.36,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},99.07,0,1,null,-1,{"$nulls":13},{"v":-0.36,"d":"-0.360"},{"v":-0.36,"d":"-0.360"},-0.356,0]
[419,99.06841,"C5H9NO","2-hydroxy-2-methylbutyronitrile",null,8.5204485375432,null,null,"Metacyc","lotaustralin degradation __ lotaustralin biosynthesis __ superpathway of linamarin and lotaustralin biosynthesis",{"$nulls":4},"CPD-10276",{"$nulls":3},"VMEHOTODTPXCKT-UHFFFAOYSA-N","CCC(C)(O)C#N",0.02,0.54,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0.01,"d":"0.010"},99.07,1,2,null,-3.9,{"$nulls":5},{"v":12.5,"d":"12.50"},{"$nulls":7},{"v":0.54,"d":"0.540"},{"v":0.54,"d":"0.540"},0.541,0]
[420,99.06841,"C5H9NO","2-Piperidinone",null,8.99187544366076,null,null,"HMDB",{"$nulls":4},"HMDB11749",{"$nulls":4},"XUWHAWMETYGRKB-UHFFFAOYSA-N","O=C1CCCCN1",-0.14,-0.14,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0.01,"d":"0.010"},99.07,1,1,null,-0.8,{"$nulls":5},{"v":14.9,"d":"14.90"},{"$nulls":7},{"v":-0.14,"d":"-0.140"},{"v":-0.14,"d":"-0.140"},-0.135,0]
[421,{"v":99.1048,"d":"99.10480"},"C6H13N","Cyclohexylamine",null,13.114695235375166,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","map00930","C00571",null,null,"CPD-303","108-91-8",4017,null,"PAFZNILMFXTMIY-UHFFFAOYSA-N","NC1CCCCC1",1.17,-1.86,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0.01,"d":"0.010"},99.1,1,1,null,10.5,{"$nulls":13},{"v":-1.85,"d":"-1.850"},{"v":-1.57,"d":"-1.570"},-0.285,0]
[422,99.93653,"HO3V","vanadate",null,9.624926000754321,null,null,"Metacyc",{"$nulls":5},"CPD-4584",{"$nulls":3},"XDBSEZHMWGHVIL-UHFFFAOYSA-M","O[V](=O)=O",-1.24,-1.24,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0.01,"d":"0.010"},99.94,1,3,{"$nulls":7},{"v":12.6,"d":"12.60"},{"$nulls":7},{"v":-1.24,"d":"-1.240"},{"v":-1.24,"d":"-1.240"},-1.239,0]
[423,99.95634,"ClHO4","perchlorate",null,8.970527322871407,null,null,"Metacyc",{"$nulls":5},"CPD0-1385",null,29221,null,"VLTRZXGMWDSKGL-UHFFFAOYSA-N","O[Cl](=O)(=O)=O",-0.96,-0.1,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0.01,"d":"0.010"},99.96,1,4,{"$nulls":7},{"v":8.4,"d":"8.40"},{"$nulls":7},{"v":-0.1,"d":"-0.100"},{"v":-0.14,"d":"-0.140"},-0.817,0]
[424,100.01604,"C4H4O3","2-oxobut-3-enanoate",null,8.515528758979611,null,null,"Metacyc","3-methylquinoline degradation",{"$nulls":4},"2-OXOBUT-3-ENANOATE",{"$nulls":3},"DGUBLKUCHAAUFT-UHFFFAOYSA-M","OC(=O)C(=O)C=C",1.06,0.21,{"v":0,"d":"0.00"},0.76,2,0,0,{"v":0.01,"d":"0.010"},100.02,1,3,null,-9.9,{"$nulls":5},{"v":3,"d":"3.00"},{"$nulls":7},{"v":-1.64,"d":"-1.640"},{"v":-2.65,"d":"-2.650"},-2.706,0]
[425,100.02728,"C3H4N2O2","Hydantoin",null,10.366937607421866,null,null,"KEGG_Metacyc",null,null,"C05146",null,null,"HYDANTOIN","461-72-3",5773,null,"WJRBRSLFGCUECM-UHFFFAOYSA-N","O=C1CNC(=O)N1",-1.45,-1.45,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0.02,"d":"0.020"},100.03,2,2,null,-8.7,{"$nulls":5},{"v":8.5,"d":"8.50"},{"v":14.9,"d":"14.90"},{"v":16.4,"d":"16.40"},{"$nulls":5},{"v":-1.45,"d":"-1.450"},{"v":-1.48,"d":"-1.480"},-2.055,0]
[426,100.02728,"C3H4N2O2","&beta;-cyano-L-alanine",null,15.694388205042966,null,null,"Metacyc",{"$nulls":5},"CPD0-1336",{"$nulls":4},"NC(C#N)C(O)=O",-3.48,-3.41,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},1,0,0,{"v":0.02,"d":"0.020"},100.03,2,4,null,5.8,{"$nulls":5},{"v":0.8,"d":"0.80"},{"v":18,"d":"18.00"},{"$nulls":6},{"v":-3.57,"d":"-3.570"},{"v":-4.48,"d":"-4.480"},{"v":-4.62,"d":"-4.620"},0]
[427,100.05243,"C5H8O2","Tiglic acid",null,8.176501262136773,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","C\\C=C(/C)C(O)=O",1.32,1.3,{"v":0,"d":"0.00"},0.03,1,0,0,{"v":0.01,"d":"0.010"},100.05,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":0.67,"d":"0.670"},{"v":-1.08,"d":"-1.080"},-2.095,0]
[428,100.05243,"C5H8O2","5-Valerolactone",null,8.204005750608667,null,null,"KEGG_Metacyc",null,null,"C02240",null,null,"5-VALEROLACTONE","542-28-9",2127,null,"OZJPLYNZGCXSJM-UHFFFAOYSA-N","O=C1CCCCO1",0.59,0.59,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},100.05,0,1,null,-7,{"$nulls":13},{"v":0.59,"d":"0.590"},{"v":0.59,"d":"0.590"},0.594,0]
[429,100.05243,"C5H8O2","Pentane-2,4-dione",null,8.096876443819353,null,null,"KEGG_Metacyc",null,null,"C15499",null,null,"CPD-8879","123-54-6",14750,null,"YRKCREAYFQTBPV-UHFFFAOYSA-N","CC(=O)CC(C)=O",0.33,0.33,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},100.05,0,2,null,-7.1,{"v":-8.1,"d":"-8.10"},{"$nulls":4},{"v":8.5,"d":"8.50"},{"$nulls":7},{"v":0.33,"d":"0.330"},{"v":0.3,"d":"0.300"},-0.286,0]
[430,100.05243,"C5H8O2","glutaraldehyde",null,8.133855595805441,null,null,"KEGG_Metacyc",null,null,"C12518",null,null,"CPD-9052",{"$nulls":3},"SXRSQZLOMIGNAQ-UHFFFAOYSA-N","O=CCCCC=O",-0.8,-0.27,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},100.05,0,2,null,-6.6,{"v":-7.2,"d":"-7.20"},{"$nulls":4},{"v":14.5,"d":"14.50"},{"$nulls":7},{"v":-0.27,"d":"-0.270"},{"v":-0.27,"d":"-0.270"},-0.271,0]
[431,100.05243,"C5H8O2","[FA methyl(4:0)] 3-methyl-2-butenoic acid",null,8.241406639965176,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Fatty Acids and Conjugates",null,null,"LMFA01020097","HMDB00509",null,"541-47-9",37127,5495,"YYPNJNDODFVZLE-UHFFFAOYSA-N","CC(C)=CC(O)=O",1.09,1.15,{"v":0,"d":"0.00"},0.03,1,0,0,{"v":0.01,"d":"0.010"},100.05,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":0.56,"d":"0.560"},{"v":-1.19,"d":"-1.190"},-2.234,0]
[432,100.05243,"C5H8O2","[FA ethyl(3:0)] 2-ethyl-2-propenoic acid",null,8.043852378286006,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Fatty Acids and Conjugates",null,null,"LMFA01020111","HMDB01862",null,"3586-58-1",null,4141,"WROUWQQRXUBECT-UHFFFAOYSA-N","CCC(=C)C(O)=O",1.26,1.36,{"v":0,"d":"0.00"},0.03,2,0,0,{"v":0.01,"d":"0.010"},100.05,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":0.73,"d":"0.730"},{"v":-1.02,"d":"-1.020"},-2.036,0]
[433,100.05243,"C5H8O2","[FA methyl(4:0)] 2-methyl-2E-butenoic acid",null,8.176501262136773,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020029",null,null,"80-59-1",9592,6261,"UIERETOOQGIECD-ARJAWSKDSA-N","C\\C=C(\\C)C(O)=O",1.21,1.3,{"v":0,"d":"0.00"},0.03,1,0,0,{"v":0.01,"d":"0.010"},100.05,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":0.67,"d":"0.670"},{"v":-1.08,"d":"-1.080"},-2.095,0]
[434,100.05243,"C5H8O2","[FA methyl(4:0)] 3-methyl-3-butenoic acid",null,8.264585745123558,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020110",{"$nulls":5},"IGRURXZWJCSNKU-UHFFFAOYSA-N","CC(=C)CC(O)=O",0.79,0.84,{"v":0,"d":"0.00"},0.04,2,0,0,{"v":0.01,"d":"0.010"},100.05,1,2,{"$nulls":7},{"v":4.8,"d":"4.80"},{"$nulls":7},{"v":0.11,"d":"0.110"},{"v":-1.67,"d":"-1.670"},-2.579,0]
[435,100.05243,"C5H8O2","[FA (5:0)] 2-pentenoic acid",null,8.047966326000012,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030005",null,null,"626-98-2",35939,null,"YIYBQIKDCADOSF-ONEGZZNKSA-N","CCC=CC(O)=O",1.33,1.35,{"v":0,"d":"0.00"},0.03,2,0,0,{"v":0.01,"d":"0.010"},100.05,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":0.77,"d":"0.770"},{"v":-0.98,"d":"-0.980"},-2.031,0]
[436,100.05243,"C5H8O2","[FA (5:0)] 3-pentenoic acid",null,8.203547393421207,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030006",null,null,"5204-64-8",38368,null,"UIUWNILCHFBLEQ-NSCUHMNNSA-N","CC=CCC(O)=O",0.99,0.98,{"v":0,"d":"0.00"},0.04,2,0,0,{"v":0.01,"d":"0.010"},100.05,1,2,{"$nulls":7},{"v":4.8,"d":"4.80"},{"$nulls":7},{"v":0.25,"d":"0.250"},{"v":-1.52,"d":"-1.520"},-2.435,0]
[437,100.05243,"C5H8O2","[FA (5:0)] 4-pentenoic acid",null,8.069803549172034,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030007",null,null,"591-80-0",35936,null,"HVAMZGADVCBITI-UHFFFAOYSA-N","OC(=O)CCC=C",1.04,1.04,{"v":0,"d":"0.00"},0.04,3,0,0,{"v":0.01,"d":"0.010"},100.05,1,2,{"$nulls":7},{"v":4.9,"d":"4.90"},{"$nulls":7},{"v":0.36,"d":"0.360"},{"v":-1.41,"d":"-1.410"},-2.366,0]
[438,100.05243,"C5H8O2","Methyl methacrylate",null,7.712343983544824,null,null,"KEGG",null,null,"C14527",{"$nulls":3},"80-62-6",34840,null,"VVQNEPGJFQJSBK-UHFFFAOYSA-N","COC(=O)C(C)=C",1.31,1.31,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},100.05,0,1,null,-6.8,{"$nulls":13},{"v":1.31,"d":"1.310"},{"v":1.31,"d":"1.310"},1.308,0]
[439,100.05243,"C5H8O2","2,3-pentane-dione",null,7.790646784974971,null,null,"Metacyc",{"$nulls":5},"23-PENTANEDIONE",null,52774,null,"TZMFJUDUGYTVRY-UHFFFAOYSA-N","CCC(=O)C(C)=O",1.48,1.1,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},100.05,0,2,null,-8.4,{"$nulls":5},{"v":16.2,"d":"16.20"},{"$nulls":7},{"v":1.1,"d":"1.100"},{"v":1.1,"d":"1.100"},1.096,0]
[440,100.05243,"C5H8O2","3-methyl-4-cis-hydroxy-2-butenal",null,8.797555148741464,null,null,"Metacyc","cytokinins degradation",{"$nulls":4},"CPD-4482",{"$nulls":3},"BSHDRMLUCYMQOP-DJWKRKHSSA-N","CC(CO)=CC=O",-0.63,-0.28,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0.01,"d":"0.010"},100.05,1,2,null,-2.7,{"v":-5,"d":"-5.00"},{"$nulls":4},{"v":15.1,"d":"15.10"},{"$nulls":7},{"v":-0.28,"d":"-0.280"},{"v":-0.28,"d":"-0.280"},-0.276,0]
[441,100.05243,"C5H8O2","3-methyl-4-trans-hydroxy-2-butenal",null,8.797555148741464,null,null,"Metacyc","cytokinins degradation",{"$nulls":4},"CPD-4483",{"$nulls":3},"BSHDRMLUCYMQOP-GORDUTHDSA-N","CC(CO)=CC=O",-0.63,-0.28,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0.01,"d":"0.010"},100.05,1,2,null,-2.7,{"v":-5,"d":"-5.00"},{"$nulls":4},{"v":15.1,"d":"15.10"},{"$nulls":7},{"v":-0.28,"d":"-0.280"},{"v":-0.28,"d":"-0.280"},-0.276,0]
[442,100.05243,"C5H8O2","3-Methylbutyrolactone",null,8.238752734932461,null,null,"HMDB",{"$nulls":4},"HMDB02167",{"$nulls":3},6521,"ALZLTHLQMAFAPA-UHFFFAOYSA-N","CC1COC(=O)C1",0.51,0.51,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},100.05,0,1,null,-7,{"$nulls":13},{"v":0.52,"d":"0.520"},{"v":0.52,"d":"0.520"},0.515,0]
[443,100.06366,"C4H8N2O","Gyromitrin",null,8.952238132656573,null,null,"KEGG",null,null,"C08305",{"$nulls":3},"16568-02-8",5583,null,"IMAGWKUTFZRWSB-HWKANZROSA-N","C\\C=N\\N(C)C=O",-0.78,-0.83,0.11,{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},100.06,0,2,null,2.6,{"$nulls":5},{"v":20,"d":"20.00"},{"$nulls":7},{"v":-0.78,"d":"-0.780"},{"v":-0.78,"d":"-0.780"},-0.784,0]
[444,100.08882,"C6H12O","[FA (6:0)] 3Z-hexenol",null,7.953616500325655,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","CC\\C=C\\CCO",1.17,1.33,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0.01,"d":"0.010"},100.09,1,1,null,-2,{"$nulls":5},{"v":16.8,"d":"16.80"},{"$nulls":7},{"v":1.33,"d":"1.330"},{"v":1.33,"d":"1.330"},1.333,0]
[445,100.08882,"C6H12O","4-Methylpentanal",null,7.556470829668978,null,"Lipids: Sterol lipids","KEGG_Metacyc_HMDB","C21-Steroid hormone metabolism","map00140","C02373",null,"HMDB01318","4-METHYLPENTANAL","1119-16-0",1901,6155,"JGEGJYXHCFUMJF-UHFFFAOYSA-N","CC(C)CCC=O",1.49,1.49,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},100.09,0,1,null,-6.9,{"$nulls":5},{"v":15.4,"d":"15.40"},{"$nulls":7},{"v":1.5,"d":"1.500"},{"v":1.5,"d":"1.500"},1.495,0]
[446,100.08882,"C6H12O","[FA (6:0)] hexanal",null,7.4158082051244,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","CCCCCC=O",1.65,1.65,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},100.09,0,1,null,-6.9,{"$nulls":5},{"v":15.6,"d":"15.60"},{"$nulls":7},{"v":1.65,"d":"1.650"},{"v":1.65,"d":"1.650"},1.652,0]
[447,100.08882,"C6H12O","[FA (6:0)] 2E-hexenol",null,7.8903881921650365,null,"Lipids: Fatty Acyls","Metacyc_Lipidmaps","Fatty alcohols",null,null,"LMFA05000060",null,"TRANS-2-HEXENOL",{"$nulls":3},"ZCHHRLHTBGRGOT-SNAWJCMRSA-N","CCCC=CCO",1.32,1.49,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0.01,"d":"0.010"},100.09,1,1,null,-2.3,{"$nulls":5},{"v":16.1,"d":"16.10"},{"$nulls":7},{"v":1.49,"d":"1.490"},{"v":1.49,"d":"1.490"},1.488,0]
[448,100.08882,"C6H12O","Cyclohexanol",null,8.298411389101188,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","map00930","C00854",null,null,"CYCLOHEXANOL","108-93-0",4013,null,"HPXRVTGHNJAIIH-UHFFFAOYSA-N","OC1CCCCC1",1.28,1.28,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0.01,"d":"0.010"},100.09,1,1,null,-1.4,{"$nulls":5},{"v":18.2,"d":"18.20"},{"$nulls":7},{"v":1.28,"d":"1.280"},{"v":1.28,"d":"1.280"},1.281,0]
[449,100.08882,"C6H12O","Unsaturated alcohol",null,8.074145440771042,null,null,"KEGG",null,null,"C02893",{"$nulls":6},"ACIAHEMYLLBZOI-ZZXKWVIFSA-N","CC\\C(CO)=C/C",1.29,1.29,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0.01,"d":"0.010"},100.09,1,1,null,-1.9,{"$nulls":5},{"v":17,"d":"17.00"},{"$nulls":7},{"v":1.29,"d":"1.290"},{"v":1.29,"d":"1.290"},1.287,0]
[450,100.08882,"C6H12O","3-Hexanone",null,7.40138270908615,null,null,"HMDB",{"$nulls":4},"HMDB00753",{"$nulls":3},5721,"PFCHFHIRKBAQGU-UHFFFAOYSA-N","CCCC(=O)CC",1.95,1.95,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},100.09,0,1,null,-7.3,{"$nulls":13},{"v":1.95,"d":"1.950"},{"v":1.95,"d":"1.950"},1.952,0]
[451,100.08882,"C6H12O","Methylisobutylketone",null,7.629015391603988,null,null,"HMDB",{"$nulls":4},"HMDB02939",{"$nulls":4},"NTIZESTWPVYFNL-UHFFFAOYSA-N","CC(C)CC(C)=O",1.54,1.54,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},100.09,0,1,null,-7.3,{"$nulls":5},{"v":19.6,"d":"19.60"},{"$nulls":7},{"v":1.54,"d":"1.540"},{"v":1.54,"d":"1.540"},1.538,0]
[452,100.08882,"C6H12O","2-Oxohexane",null,7.484511464394141,null,null,"HMDB",{"$nulls":4},"HMDB05842",{"$nulls":4},"QQZOPKMRPOGIEB-UHFFFAOYSA-N","CCCCC(C)=O",1.7,1.7,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},100.09,0,1,null,-7.3,{"$nulls":5},{"v":19.6,"d":"19.60"},{"$nulls":7},{"v":1.7,"d":"1.700"},{"v":1.7,"d":"1.700"},1.696,0]
[453,100.08882,"C6H12O","Ethylisopropylketone",null,7.4529447337638,null,null,"HMDB",{"$nulls":4},"HMDB05846",{"$nulls":4},"HYTRYEXINDDXJK-UHFFFAOYSA-N","CCC(=O)C(C)C",2.05,2.05,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},100.09,0,1,null,-7.4,{"$nulls":13},{"v":2.05,"d":"2.050"},{"v":2.05,"d":"2.050"},{"v":2.05,"d":"2.050"},0]
[454,{"v":100.1252,"d":"100.12520"},"C7H16","n-heptane",null,6.854638742430919,null,null,"Metacyc",{"$nulls":5},"CPD-9286",null,43098,null,"IMNFDUFMRHMDMM-UHFFFAOYSA-N","CCCCCCC",3.28,3.58,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},100.13,0,0,{"$nulls":15},{"v":3.58,"d":"3.580"},{"v":3.58,"d":"3.580"},3.576,0]
[455,101.04768,"C4H7NO2","1-Aminocyclopropane-1-carboxylate",null,14.965721471338735,"TBR","Amino Acid Metabolism","KEGG_Metacyc","Methionine metabolism__Propanoate metabolism","map00271","C01234",null,null,"CPD-68","22059-21-8",609,null,"PAJPWUMXBYXFCZ-UHFFFAOYSA-N","NC1(CC1)C(O)=O",-2.85,-2.87,{"v":1,"d":"1.00"},0.95,1,0,0,{"v":0.02,"d":"0.020"},101.05,2,3,null,9.4,{"$nulls":5},{"v":2.2,"d":"2.20"},{"$nulls":7},{"v":-2.85,"d":"-2.850"},{"v":-2.86,"d":"-2.860"},-2.998,0,null,"Central","TBR","Pbcyc",{"$nulls":3},"Humancyc"]
[456,101.04768,"C4H7NO2","2-Aminobutan-4-olide",null,15.584296820664118,null,null,"KEGG_Metacyc",null,null,"C02926",null,null,"HOMOSERINE-LACTONE",null,1017,null,"QJPWUUJVYOJNMH-UHFFFAOYSA-N","NC1CCOC1=O",-0.9,-3.87,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0.01,"d":"0.010"},101.05,1,2,null,7.3,{"v":-7.5,"d":"-7.50"},{"$nulls":12},{"v":-2.71,"d":"-2.710"},{"v":-1.17,"d":"-1.170"},{"v":-0.91,"d":"-0.910"},0]
[457,101.04768,"C4H7NO2","L-Azetidine 2-carboxylic acid",null,15.446329629277622,null,null,"KEGG_Metacyc",null,null,"C08267",null,null,"CPD0-1104","2133-34-8",6198,null,"IADUEWIQBXOCDZ-VKHMYHEASA-N","OC(=O)[C@@H]1CCN1",-3.22,-3.23,{"v":1,"d":"1.00"},0.98,1,0,0,{"v":0.02,"d":"0.020"},101.05,2,3,null,10.7,{"$nulls":5},{"v":1.8,"d":"1.80"},{"$nulls":7},{"v":-3.22,"d":"-3.220"},{"v":-3.22,"d":"-3.220"},-3.231,0]
[458,101.04768,"C4H7NO2","Diacetylmonoxime",null,8.587342147604582,null,null,"KEGG",null,null,"C07509",{"$nulls":3},"57-71-6",null,null,"FSEUPUDHEBLWJY-HWKANZROSA-N","CC(=O)C(\\C)=N\\O",0.4,0.4,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0.01,"d":"0.010"},101.05,1,3,null,-0.5,{"$nulls":5},{"v":6.5,"d":"6.50"},{"$nulls":7},{"v":0.36,"d":"0.360"},{"v":-0.53,"d":"-0.530"},-1.727,0]
[459,101.04768,"C4H7NO2","Acetoacetamide",null,9.077271532554754,null,null,"KEGG",null,null,"C11106",{"$nulls":3},"5977-14-0",2390,null,"GCPWJFKTWGFEHH-UHFFFAOYSA-N","CC(=O)CC(N)=O",-0.81,-0.81,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0.01,"d":"0.010"},101.05,1,2,null,-4.3,{"v":-7.9,"d":"-7.90"},{"$nulls":4},{"v":10.4,"d":"10.40"},{"v":19.3,"d":"19.30"},{"$nulls":6},{"v":-0.81,"d":"-0.810"},{"v":-0.81,"d":"-0.810"},-0.825,0]
[460,101.07015,"C2H7N5","Biguanide",null,42.20079681823812,null,null,"KEGG",null,null,"C07672",{"$nulls":3},"56-03-1",3095,null,"XNCOSPRUTUOJCJ-UHFFFAOYSA-N","NC(=N)NC(N)=N",-1.46,-6.29,{"v":2,"d":"2.00"},{"v":0,"d":"0.00"},0,0,0,0.049,101.07,5,5,null,12.1,{"v":10.1,"d":"10.10"},{"v":-6.2,"d":"-6.20"},{"$nulls":11},{"v":-6.29,"d":"-6.290"},{"v":-6.11,"d":"-6.110"},-4.914,0]
[461,101.08406,"C5H11NO","Betaine aldehyde",null,14.729716407921426,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","map00260","C00576",null,"HMDB01252","BETAINE_ALDEHYDE","7418-61-3",3074,278,"SXKNCCSPZDCRFD-UHFFFAOYSA-N","C[N+](C)(C)CC=O",-4.65,-4.65,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},102.09,0,1,1,-8.2,{"$nulls":13},{"v":-4.65,"d":"-4.650"},{"v":-4.65,"d":"-4.650"},-4.653,0,null,"Central","Trypanocyc_TBR",{"$nulls":4},"Humancyc","Ecocyc"]
[465,101.08406,"C5H11NO","5-Aminopentanal",null,13.653604386111384,"TBR","Biosynthesis of Secondary Metabolites","KEGG","Alkaloid biosynthesis II","map00960","C12455",{"$nulls":6},"SZBGXBOFCGNPEU-UHFFFAOYSA-N","NCCCCC=O",-0.34,-3.37,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0.01,"d":"0.010"},101.08,1,2,null,10,{"v":-6.9,"d":"-6.90"},{"$nulls":4},{"v":15.4,"d":"15.40"},{"$nulls":7},{"v":-3.36,"d":"-3.360"},{"v":-2.8,"d":"-2.800"},-1.378,0,null,null,"TBR"]
[462,101.08406,"C5H11NO","Pentanamide",null,8.277110862901123,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Fatty amides",null,"C01842","LMFA08010002",null,"CPD-586","626-97-1",7979,36672,"IPWFJLQDVFKJDU-UHFFFAOYSA-N","CCCCC(N)=O",0.56,0.56,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0.01,"d":"0.010"},101.08,1,1,null,-0.6,{"$nulls":5},{"v":17,"d":"17.00"},{"$nulls":7},{"v":0.56,"d":"0.560"},{"v":0.56,"d":"0.560"},0.559,0]
[463,101.08406,"C5H11NO","2-Methylpropanal O-methyloxime",null,9.791407977168967,null,null,"KEGG_Metacyc",null,null,"C03982",null,null,"2-METHYLPROPANAL-O-METHYLOXIME",null,1209,null,"BWDHKWDASNPZLC-GQCTYLIASA-N","CO\\N=C\\C(C)C",1.25,0.29,0.89,{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},101.08,0,2,null,4.4,{"$nulls":13},{"v":1.22,"d":"1.220"},{"v":1.25,"d":"1.250"},1.249,0]
[464,101.08406,"C5H11NO","4-Methylaminobutanal",null,13.909100594294555,null,null,"KEGG_Metacyc","N-methyl-&amp;Delta;1-pyrrolinium cation biosynthesis",null,"C10974",null,null,"CPD-7993",{"$nulls":3},"PJZBKCVVFPTFAW-UHFFFAOYSA-N","CNCCCC=O",-0.35,-3.59,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0.01,"d":"0.010"},101.08,1,2,null,10.3,{"v":-7,"d":"-7.00"},{"$nulls":4},{"v":14.8,"d":"14.80"},{"$nulls":7},{"v":-3.58,"d":"-3.580"},{"v":-3.07,"d":"-3.070"},-1.643,0]
[466,101.08406,"C5H11NO","(E)-2-methylbutanal oxime",null,8.994189212636995,null,null,"Metacyc","lotaustralin biosynthesis __ superpathway of linamarin and lotaustralin biosynthesis",{"$nulls":4},"CPD-10273",{"$nulls":3},"SEWWFHKIKWFJNV-GQCTYLIASA-N","CCC(C)C=NO",0.97,1.04,0.47,{"v":0,"d":"0.00"},2,0,0,{"v":0.01,"d":"0.010"},101.08,1,2,null,3.5,{"$nulls":5},{"v":11.2,"d":"11.20"},{"$nulls":7},{"v":1.31,"d":"1.310"},{"v":1.32,"d":"1.320"},1.313,0]
[467,101.08406,"C5H11NO","(Z)-2-methylbutanal oxime",null,8.994189212636995,null,null,"Metacyc","lotaustralin biosynthesis __ superpathway of linamarin and lotaustralin biosynthesis",{"$nulls":4},"CPD-10274",{"$nulls":3},"SEWWFHKIKWFJNV-XQRVVYSFSA-N","CCC(C)C=NO",0.97,1.04,0.47,{"v":0,"d":"0.00"},2,0,0,{"v":0.01,"d":"0.010"},101.08,1,2,null,3.5,{"$nulls":5},{"v":11.2,"d":"11.20"},{"$nulls":7},{"v":1.31,"d":"1.310"},{"v":1.32,"d":"1.320"},1.313,0]
[468,101.12045,"C6H15N","Hexylamine",null,11.7099483995379,null,null,"KEGG_Metacyc",null,null,"C08306",null,null,"CPD-10098","111-26-2",null,null,"BMVXCPBXGZKUPN-UHFFFAOYSA-N","CCCCCCN",1.59,-1.45,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0.01,"d":"0.010"},101.12,1,1,null,10.2,{"$nulls":13},{"v":-1.44,"d":"-1.440"},{"v":-1.02,"d":"-1.020"},0.362,0]
[469,101.12045,"C6H15N","Triethylamine",null,11.836311534993126,null,null,"KEGG_Metacyc",null,null,"C14691",null,null,"TRIETHYLAMINE","121-44-8",35026,null,"ZMANZCXQSJIPKH-UHFFFAOYSA-N","CCN(CC)CC",1.18,-2.24,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},101.12,0,1,null,10.2,{"$nulls":13},{"v":-2.22,"d":"-2.220"},{"v":-1.47,"d":"-1.470"},0.027,0]
[470,101.12045,"C6H15N","Nervonylcarnitine",null,12.915737282176172,null,null,"HMDB",{"$nulls":4},"HMDB06509",{"$nulls":4},"GSBKRFGXEJLVMI-UHFFFAOYSA-N","CCC[N+](C)(C)C",-3.09,-3.09,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},102.13,0,0,1,{"$nulls":14},{"v":-3.09,"d":"-3.090"},{"v":-3.09,"d":"-3.090"},-3.093,0]
[471,101.99531,"C3H2O4","ketopyruvate",null,9.252042781890422,null,null,"Metacyc",{"$nulls":5},"KETOPYRUVATE",{"$nulls":3},"JSCNFEFJALUGBY-UHFFFAOYSA-M","OC(=O)C(=O)C=O",0.18,-1.23,{"v":0,"d":"0.00"},0.96,2,0,0,{"v":0.01,"d":"0.010"},102,1,4,{"$nulls":7},{"v":2.1,"d":"2.10"},{"v":18.5,"d":"18.50"},{"$nulls":6},{"v":-2.98,"d":"-2.980"},{"v":-3.37,"d":"-3.370"},-3.374,0]
[472,102.02517,"C3H6N2S","Ethylenethiourea",null,12.438687605969072,null,null,"KEGG",null,null,"C14398",{"$nulls":3},"96-45-7",null,null,"PDQAZBWRQCGBEV-UHFFFAOYSA-N","S=C1NCCN1",-0.2,-0.41,{"v":1,"d":"1.00"},1.01,0,0,0,{"v":0.02,"d":"0.020"},102.03,2,0,null,32.8,{"$nulls":5},{"v":-3.2,"d":"-3.20"},{"v":5.7,"d":"5.70"},{"$nulls":6},{"v":-0.62,"d":"-0.620"},{"v":-2.12,"d":"-2.120"},{"v":-3.56,"d":"-3.560"},0]
[473,{"v":102.0317,"d":"102.03170"},"C4H6O3","2-Oxobutanoate",null,8.487267261974429,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Glycine, serine and threonine metabolism__Methionine metabolism__Valine, leucine and isoleucine biosynthesis__Propanoate metabolism__C5-Branched dibasic acid metabolism","map00260","C00109","LMFA01060002","HMDB00005","2-OXOBUTANOATE","600-18-0",1250,481,"TYEYBOSBBBHJIV-UHFFFAOYSA-N","CCC(=O)C(O)=O",0.77,0.28,{"v":0,"d":"0.00"},0.67,2,0,0,{"v":0.01,"d":"0.010"},102.03,1,3,null,-9.7,{"$nulls":5},{"v":3.2,"d":"3.20"},{"$nulls":7},{"v":-1.52,"d":"-1.520"},{"v":-2.68,"d":"-2.680"},-2.761,0,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc","Leishcyc","Yeastcyc","Humancyc","Ecocyc"]
[474,{"v":102.0317,"d":"102.03170"},"C4H6O3","Acetoacetate",null,8.699157332744392,"Trypanocyc_TBR","Lipid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Synthesis and degradation of ketone bodies__Valine, leucine and isoleucine degradation__Tyrosine metabolism__Propanoate metabolism__Styrene degradation__Butanoate metabolism","map00072","C00164","LMFA01060003","HMDB00060","3-KETOBUTYRATE","541-50-4",2391,276,"WDJHALXBUFZDSR-UHFFFAOYSA-N","CC(=O)CC(O)=O",0,-0.11,{"v":0,"d":"0.00"},0.23,2,0,0,{"v":0.01,"d":"0.010"},102.03,1,3,null,-7.5,{"$nulls":5},{"v":4,"d":"4.00"},{"v":15.2,"d":"15.20"},{"$nulls":6},{"v":-1.49,"d":"-1.490"},{"v":-3.15,"d":"-3.150"},-3.516,0,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc","Leishcyc",null,"Humancyc","Ecocyc"]
[475,{"v":102.0317,"d":"102.03170"},"C4H6O3","Succinate semialdehyde",null,8.8451838681866,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glutamate metabolism__Tyrosine metabolism__Butanoate metabolism__Vitamin B6 metabolism","map00251","C00232",null,"HMDB01259","SUCC-S-ALD","692-29-5",9305,6114,"UIUJIQZEACWQSV-UHFFFAOYSA-N","OC(=O)CCC=O",-0.56,-0.65,{"v":0,"d":"0.00"},0.19,3,0,0,{"v":0.01,"d":"0.010"},102.03,1,3,null,-7,{"$nulls":5},{"v":4.1,"d":"4.10"},{"v":15.3,"d":"15.30"},{"$nulls":6},{"v":-1.95,"d":"-1.950"},{"v":-3.64,"d":"-3.640"},-4.067,0,null,"Central","Trypanocyc_TBR",null,"PfApicyc",null,"Yeastcyc","Humancyc","Ecocyc"]
[476,{"v":102.0317,"d":"102.03170"},"C4H6O3","(S)-Methylmalonate semialdehyde",null,8.678239199616105,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Valine, leucine and isoleucine degradation__Propanoate metabolism","map00280","C06002",null,"HMDB02217","CH3-MALONATE-S-ALD","6236-08-04",427,6553,"VOKUMXABRRXHAR-VKHMYHEASA-N","C[C@@H](C=O)C(O)=O",0.05,-0.07,{"v":0,"d":"0.00"},0.25,2,0,0,{"v":0.01,"d":"0.010"},102.03,1,3,null,-7.2,{"$nulls":5},{"v":4,"d":"4.00"},{"v":15.2,"d":"15.20"},{"$nulls":6},{"v":-1.47,"d":"-1.470"},{"v":-3.12,"d":"-3.120"},-3.462,0,null,"Central","Trypanocyc_TBR",null,"PfApicyc","Leishcyc",null,"Humancyc"]
[477,{"v":102.0317,"d":"102.03170"},"C4H6O3","2-Methyl-3-oxopropanoate",null,8.678239199616105,"Trypanocyc","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Valine-LeucineandIsoleucineDegradation",null,"C00349",null,"HMDB01172","CH3-MALONATE-S-ALD","6236-08-04",1193,6053,"VOKUMXABRRXHAR-UHFFFAOYSA-N","CC(C=O)C(O)=O",0.05,-0.07,{"v":0,"d":"0.00"},0.25,2,0,0,{"v":0.01,"d":"0.010"},102.03,1,3,null,-7.2,{"$nulls":5},{"v":4,"d":"4.00"},{"v":15.2,"d":"15.20"},{"$nulls":6},{"v":-1.47,"d":"-1.470"},{"v":-3.12,"d":"-3.120"},-3.462,0,null,"Central","Trypanocyc",null,"PfApicyc","Leishcyc",null,"Humancyc"]
[478,{"v":102.0317,"d":"102.03170"},"C4H6O3","(R)-methylmalonate-semialdehyde",null,8.678239199616105,null,null,"Metacyc",{"$nulls":5},"CPD-12177",{"$nulls":4},"C[C@H](C=O)C(O)=O",0.05,-0.07,{"v":0,"d":"0.00"},0.25,2,0,0,{"v":0.01,"d":"0.010"},102.03,1,3,null,-7.2,{"$nulls":5},{"v":4,"d":"4.00"},{"v":15.2,"d":"15.20"},{"$nulls":6},{"v":-1.47,"d":"-1.470"},{"v":-3.12,"d":"-3.120"},-3.462,0,null,"Central"]
[479,{"v":102.0317,"d":"102.03170"},"C4H6O3","methyl pyruvate",null,8.047100834827816,null,null,"Metacyc",{"$nulls":5},"CPD-3573","600-22-6",51850,null,"CWKLZLBVOJRSOM-UHFFFAOYSA-N","COC(=O)C(C)=O",1.04,0.45,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},102.03,0,2,null,-7.7,{"$nulls":5},{"v":16.9,"d":"16.90"},{"$nulls":7},{"v":0.45,"d":"0.450"},{"v":0.45,"d":"0.450"},0.445,0]
[480,{"v":102.0317,"d":"102.03170"},"C4H6O3","4-Hydroxycrotonicacid",null,9.356228178838126,null,null,"HMDB",{"$nulls":4},"HMDB03381",{"$nulls":4},"RMQJECWPWQIIPW-OWOJBTEDSA-N","OCC=CC(O)=O",-0.36,-0.41,{"v":0,"d":"0.00"},{"v":0.1,"d":"0.10"},2,0,0,{"v":0.02,"d":"0.020"},102.03,2,3,null,-2.6,{"$nulls":5},{"v":4.4,"d":"4.40"},{"v":15.6,"d":"15.60"},{"$nulls":6},{"v":-1.45,"d":"-1.450"},{"v":-3.21,"d":"-3.210"},-3.852,0]
[481,102.04293,"C3H6N2O2","N-Formiminoglycine",null,14.981192512494795,"TBR","Nucleotide Metabolism","KEGG_Metacyc","Purine metabolism","map00230","C02718",null,null,"N-FORMIMINO-GLYCINE","2140-03-06",7275,null,"LLKCTZRWBHOKFF-UHFFFAOYSA-N","N\\C=N\\CC(O)=O",-3.09,-3.13,{"v":1,"d":"1.00"},0.88,2,0,0,{"v":0.02,"d":"0.020"},102.04,2,4,null,10.3,{"v":-9.4,"d":"-9.40"},{"$nulls":4},{"v":2.6,"d":"2.60"},{"$nulls":7},{"v":-3.09,"d":"-3.090"},{"v":-3.09,"d":"-3.090"},-3.111,0,null,"Central","TBR"]
[482,102.04293,"C3H6N2O2","Cycloserine",null,16.362570698585728,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","NC1CONC1=O",-2.77,-3.52,{"v":1,"d":"1.00"},0.16,0,0,0,{"v":0.02,"d":"0.020"},102.04,2,3,null,8.4,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":4.2,"d":"4.20"},{"v":20,"d":"20.00"},{"$nulls":6},{"v":-2.79,"d":"-2.790"},{"v":-2.73,"d":"-2.730"},-2.523,0]
[483,102.04293,"C3H6N2O2","L-cycloserine",null,16.362570698585728,null,null,"KEGG_Metacyc",null,null,"C06682",null,null,"CPD-2483","68-39-3",null,null,"DYDCUQKUCUHJBH-UHFFFAOYSA-N","NC1CONC1=O",-2.77,-3.52,{"v":1,"d":"1.00"},0.16,0,0,0,{"v":0.02,"d":"0.020"},102.04,2,3,null,8.4,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":4.2,"d":"4.20"},{"v":20,"d":"20.00"},{"$nulls":6},{"v":-2.79,"d":"-2.790"},{"v":-2.73,"d":"-2.730"},-2.523,0]
[484,102.06808,"C5H10O2","Pentanoate",null,7.9443142488288805,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","CCCCC(O)=O",1.37,1.35,{"v":0,"d":"0.00"},0.03,3,0,0,{"v":0.01,"d":"0.010"},102.07,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":0.76,"d":"0.760"},{"v":-0.99,"d":"-0.990"},-2.033,0]
[485,102.06808,"C5H10O2","3-Methylbutanoic acid",null,8.110325509602728,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","CC(C)CC(O)=O",1.21,1.2,{"v":0,"d":"0.00"},0.03,2,0,0,{"v":0.01,"d":"0.010"},102.07,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":0.6,"d":"0.600"},{"v":-1.15,"d":"-1.150"},-2.192,0]
[486,102.06808,"C5H10O2","Ethylmethylaceticacid",null,8.00706794335729,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","CCC(C)C(O)=O",1.46,1.45,{"v":0,"d":"0.00"},0.03,2,0,0,{"v":0.01,"d":"0.010"},102.07,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":0.82,"d":"0.820"},{"v":-0.93,"d":"-0.930"},-1.946,0]
[487,102.06808,"C5H10O2","[FA dimethyl(3:0)] 2,2-dimethyl-propanoic acid",null,8.066511269838903,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020073",{"$nulls":3},45133,null,"IUGYQRQAERSCNH-UHFFFAOYSA-N","CC(C)(C)C(O)=O",1.69,1.56,{"v":0,"d":"0.00"},0.04,1,0,0,{"v":0.01,"d":"0.010"},102.07,1,2,{"$nulls":7},{"v":4.9,"d":"4.90"},{"$nulls":7},{"v":0.9,"d":"0.900"},{"v":-0.86,"d":"-0.860"},-1.844,0]
[488,102.06808,"C5H10O2","methylacetoin",null,8.640767343413797,null,null,"Metacyc",{"$nulls":5},"CPD-10354",{"$nulls":3},"BNDRWEVUODOUDW-UHFFFAOYSA-N","CC(=O)C(C)(C)O",0.26,0.29,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0.01,"d":"0.010"},102.07,1,2,null,-3.4,{"v":-7.9,"d":"-7.90"},{"$nulls":4},{"v":13.6,"d":"13.60"},{"v":17.7,"d":"17.70"},{"$nulls":6},{"v":0.29,"d":"0.290"},{"v":0.29,"d":"0.290"},0.291,0]
[489,102.07931,"C4H10N2O","N-Nitrosodiethylamine",null,8.448376712049567,null,null,"KEGG",null,null,"C14422",{"$nulls":3},"55-18-5",34873,null,"WBNQDOYYEUMPFS-UHFFFAOYSA-N","CCN(CC)N=O",0.75,0.72,{"v":0.4,"d":"0.40"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},102.08,0,2,null,3.3,{"$nulls":13},{"v":0.75,"d":"0.750"},{"v":0.75,"d":"0.750"},0.752,0]
[490,102.07931,"C4H10N2O","&gamma;-aminobutyramide",null,16.650455540156692,null,null,"Metacyc",{"$nulls":5},"CPD-7789",{"$nulls":4},"NCCCC(N)=O",-1.5,-4.46,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0.02,"d":"0.020"},102.08,2,2,null,10,{"v":-1,"d":"-1.00"},{"$nulls":4},{"v":16.9,"d":"16.90"},{"$nulls":7},{"v":-4.45,"d":"-4.450"},{"v":-3.89,"d":"-3.890"},-2.458,0]
[491,102.10447,"C6H14O","dipropylether",null,7.341265845956096,null,null,"Metacyc",{"$nulls":5},"DIPROPYLETHER",{"$nulls":3},"POLCUAVZOMRGSN-UHFFFAOYSA-N","CCCOCCC",1.64,1.88,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},102.1,0,1,null,-4.1,{"$nulls":13},{"v":1.88,"d":"1.880"},{"v":1.88,"d":"1.880"},1.883,0]
[492,102.10447,"C6H14O","hexanol",null,7.71726899623977,null,null,"Metacyc",{"$nulls":5},"HEXANOL-CMPD","111-27-3",null,null,"ZSIAUFGUXNUGDI-UHFFFAOYSA-N","CCCCCCO",1.43,1.69,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0.01,"d":"0.010"},102.1,1,1,null,-2,{"$nulls":5},{"v":16.8,"d":"16.80"},{"$nulls":7},{"v":1.69,"d":"1.690"},{"v":1.69,"d":"1.690"},1.694,0]
[493,{"v":102.1157,"d":"102.11570"},"C5H14N2","Cadaverine",null,28.594808713146534,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Lysine degradation__Glutathione metabolism__Alkaloid biosynthesis II","map00310","C01672",null,"HMDB02322","CADAVERINE","462-94-2",3288,3236,"VHRGRCVQAFMJIZ-UHFFFAOYSA-N","NCCCCCN",-0.4,-6.47,{"v":2,"d":"2.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0.02,"d":"0.020"},102.12,2,2,null,10.5,{"v":9.9,"d":"9.90"},{"$nulls":12},{"v":-6.45,"d":"-6.450"},{"v":-5.61,"d":"-5.610"},-2.851,0,null,"Central","TBR","Pbcyc","PfApicyc",null,null,"Humancyc","Ecocyc"]
[494,{"v":102.1157,"d":"102.11570"},"C5H14N2","N-Methylputrescine",null,29.286401971512177,"TBR","Biosynthesis of Secondary Metabolites","KEGG_Metacyc_HMDB","Alkaloid biosynthesis II","map00960","C02723",null,"HMDB03661","CPD-394",null,7323,null,"RMIVMBYMDISYFZ-UHFFFAOYSA-N","CNCCCCN",-0.41,-6.69,{"v":2,"d":"2.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0.02,"d":"0.020"},102.12,2,2,null,10.7,{"v":10,"d":"10.00"},{"$nulls":12},{"v":-6.67,"d":"-6.670"},{"v":-5.9,"d":"-5.900"},-3.175,0,null,null,"TBR"]
[495,103.01888,"C4H6ClN","4-chlorobutyronitrile",null,7.86724688808285,null,null,"Metacyc",{"$nulls":5},"CPD-8863",{"$nulls":3},"ZFCFBWSVQWGOJJ-UHFFFAOYSA-N","ClCCCC#N",0.69,0.9,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},103.02,0,1,{"$nulls":15},{"v":0.9,"d":"0.900"},{"v":0.9,"d":"0.900"},0.898,0]
[496,103.02694,"C3H5NO3","2-Aminomalonate semialdehyde",null,15.602379591966825,null,null,"KEGG_Metacyc_HMDB",null,null,"C11822",null,"HMDB11602","2-AMINOMALONATE-SEMIALDEHYDE",null,1020,null,"XMTCKNXTTXDPJX-REOHCLBHSA-N","N[C@@H](C=O)C(O)=O",-3.69,-3.69,{"v":1,"d":"1.00"},0.99,2,0,0,0.019,103.03,2,4,null,7.2,{"v":-7.8,"d":"-7.80"},{"$nulls":4},{"v":1.7,"d":"1.70"},{"v":16.7,"d":"16.70"},{"$nulls":6},{"v":-3.69,"d":"-3.690"},{"v":-4.06,"d":"-4.060"},-4.762,0,{"$nulls":8},"Ecocyc"]
[497,103.02694,"C3H5NO3","Pyruvate oxime",null,9.341989131817854,null,null,"KEGG_Metacyc_HMDB","ammonia oxidation III",null,"C02193",null,"HMDB02455","CPD-3344",null,8686,6687,"MVGBKLTYYAYYGY-RQOWECAXSA-N","C\\C(=N\\O)C(O)=O",0.08,-0.27,{"v":0,"d":"0.00"},0.55,1,0,0,0.019,103.03,2,4,null,-2.6,{"$nulls":5},{"v":3.4,"d":"3.40"},{"v":11,"d":"11.00"},{"$nulls":6},{"v":-1.99,"d":"-1.990"},{"v":-3.29,"d":"-3.290"},-3.414,0]
[498,103.02694,"C3H5NO3","aminoacrylate peracid",null,11.501231488626898,null,null,"Metacyc",{"$nulls":5},"CPD0-2340",{"$nulls":4},"NC=CC(=O)OO",-0.29,-1.04,0.68,{"v":0,"d":"0.00"},2,0,0,0.019,103.03,2,3,null,3.8,{"v":-6.1,"d":"-6.10"},{"$nulls":4},{"v":7.4,"d":"7.40"},{"$nulls":7},{"v":-0.56,"d":"-0.560"},{"v":-0.85,"d":"-0.850"},-2.096,0]
[499,103.02694,"C3H5NO3","malonamate",null,9.870409712199809,null,null,"Metacyc",{"$nulls":5},"CPD-9326",null,49102,null,"CGJMROBVSBIBKP-UHFFFAOYSA-M","NC(=O)CC(O)=O",-1.17,-1.37,{"v":0,"d":"0.00"},0.41,2,0,0,0.019,103.03,2,3,null,-5.9,{"$nulls":5},{"v":3.7,"d":"3.70"},{"v":15.9,"d":"15.90"},{"$nulls":6},{"v":-2.98,"d":"-2.980"},{"v":-4.46,"d":"-4.460"},-4.661,0]
[500,103.03818,"C2H5N3O2","Biuret",null,11.192027843422908,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Atrazine degradation","map00791","C06555",null,null,"CPD-809","108-19-0",3135,null,"OHJMTUPIZMNBFR-UHFFFAOYSA-N","NC(=O)NC(N)=O",-1.71,-1.71,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.029,103.04,3,2,null,-8.1,{"$nulls":5},{"v":11.8,"d":"11.80"},{"v":18.6,"d":"18.60"},{"$nulls":6},{"v":-1.71,"d":"-1.710"},{"v":-1.71,"d":"-1.710"},-1.709,0,null,null,"TBR"]
[501,103.03818,"C2H5N3O2","Methylnitrosourea",null,9.064196225270992,null,null,"KEGG",null,null,"C14595",{"$nulls":3},"684-93-5",34843,null,"ZRKWMRDKSOPRRS-UHFFFAOYSA-N","CN(N=O)C(N)=O",-0.53,-0.53,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0.01,"d":"0.010"},103.04,1,2,null,-5.2,{"$nulls":5},{"v":14.4,"d":"14.40"},{"$nulls":7},{"v":-0.53,"d":"-0.530"},{"v":-0.53,"d":"-0.530"},{"v":-0.53,"d":"-0.530"},0]
[502,{"v":103.0422,"d":"103.04220"},"C7H5N","Benzonitrile",null,7.709422975403135,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Benzoate degradation via CoA ligation","map00632","C09814",{"$nulls":3},"100-47-0",3033,null,"JFDZBHWFFUWGJE-UHFFFAOYSA-N","N#Cc1ccccc1",1.83,1.83,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},103.04,0,1,{"$nulls":15},{"v":1.83,"d":"1.830"},{"v":1.83,"d":"1.830"},1.829,0]
[503,103.06333,"C4H9NO2","4-Aminobutanoate",null,15.222835131726399,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Arginine and proline metabolism__Glutamate metabolism__beta-Alanine metabolism__Butanoate metabolism","map00330","C00334","LMFA01100039","HMDB00112","4-AMINO-BUTYRATE","56-12-2",1786,null,"BTCSSZJGUNDROE-UHFFFAOYSA-N","NCCCC(O)=O",-3.12,-3.57,{"v":1,"d":"1.00"},0.09,3,0,0,0.019,103.06,2,3,null,10.2,{"$nulls":5},{"v":4.5,"d":"4.50"},{"$nulls":7},{"v":-3.15,"d":"-3.150"},{"v":-3.12,"d":"-3.120"},-3.142,0,null,"Central","Trypanocyc_TBR",null,"PfApicyc",null,"Yeastcyc","Humancyc","Ecocyc"]
[506,103.06333,"C4H9NO2","N,N-Dimethylglycine",null,13.924734359010854,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","map00260","C01026",null,"HMDB00092","DIMETHYL-GLYCINE","1118-68-9",7077,277,"FFDGPVCHZBVARC-UHFFFAOYSA-N","CN(C)CC(O)=O",-3.2,-3.2,{"v":1,"d":"1.00"},0.98,2,0,0,{"v":0.01,"d":"0.010"},103.06,1,3,null,9.7,{"$nulls":5},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":-3.2,"d":"-3.200"},{"v":-3.2,"d":"-3.200"},-3.259,0,null,"Central","TBR",null,"PfApicyc",null,null,"Humancyc"]
[507,103.06333,"C4H9NO2","L-3-Amino-isobutanoate",null,15.058315146105024,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Valine, leucine and isoleucine degradation","map00280","C03284",null,"HMDB02166","CPD-466",null,6167,6520,"QCHPKSFMDHPSNR-VKHMYHEASA-N","C[C@@H](CN)C(O)=O",-2.76,-3.2,{"v":1,"d":"1.00"},0.17,2,0,0,0.019,103.06,2,3,null,10.3,{"$nulls":5},{"v":4.2,"d":"4.20"},{"$nulls":7},{"v":-2.78,"d":"-2.780"},{"v":-2.76,"d":"-2.760"},-2.779,0,null,"Central","TBR"]
[504,103.06333,"C4H9NO2","(S)-2-Aminobutanoate",null,14.062668165203252,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Amino fatty acids",null,"C02356","LMFA01100034","HMDB00452","CPD0-1942","1492-24-6",376,35945,"QWCKQJZIFLGMSD-VKHMYHEASA-N","CC[C@H](N)C(O)=O",-2.45,-2.49,{"v":1,"d":"1.00"},0.88,2,0,0,0.019,103.06,2,3,null,9.5,{"$nulls":5},{"v":2.6,"d":"2.60"},{"$nulls":7},{"v":-2.46,"d":"-2.460"},{"v":-2.46,"d":"-2.460"},-2.556,0]
[505,103.06333,"C4H9NO2","[FA amino(4:0)] 2R-amino-butanoic acid",null,14.062668165203252,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Amino Fatty Acids",null,"C02261","LMFA01100043","HMDB00650","CPD0-1952","2623-91-8",4079,35950,"QWCKQJZIFLGMSD-GSVOUGTGSA-N","CC[C@@H](N)C(O)=O",-2.45,-2.49,{"v":1,"d":"1.00"},0.88,2,0,0,0.019,103.06,2,3,null,9.5,{"$nulls":5},{"v":2.6,"d":"2.60"},{"$nulls":7},{"v":-2.46,"d":"-2.460"},{"v":-2.46,"d":"-2.460"},-2.556,0]
[508,103.06333,"C4H9NO2","(R)-3-Amino-2-methylpropanoate",null,15.058315146105024,null,null,"KEGG_Metacyc_HMDB",null,null,"C01205",null,"HMDB02299","CPD-471",null,320,6599,"QCHPKSFMDHPSNR-GSVOUGTGSA-N","C[C@H](CN)C(O)=O",-2.76,-3.2,{"v":1,"d":"1.00"},0.17,2,0,0,0.019,103.06,2,3,null,10.3,{"$nulls":5},{"v":4.2,"d":"4.20"},{"$nulls":7},{"v":-2.78,"d":"-2.780"},{"v":-2.76,"d":"-2.760"},-2.779,0]
[509,103.06333,"C4H9NO2","N-methylalanine",null,14.393354146327532,null,null,"KEGG_Metacyc",null,null,"C02721",null,null,"CPD-298","3913-67-5",7309,null,"GDFAOVXKHJXLEI-VKHMYHEASA-N","CN[C@@H](C)C(O)=O",-2.75,-2.77,{"v":1,"d":"1.00"},0.96,2,0,0,0.019,103.06,2,3,null,10.4,{"$nulls":5},{"v":2.2,"d":"2.20"},{"$nulls":7},{"v":-2.75,"d":"-2.750"},{"v":-2.76,"d":"-2.760"},-2.768,0]
[510,103.06333,"C4H9NO2","N-Ethylglycine",null,14.337755506536395,null,null,"KEGG_Metacyc",null,null,"C11735",null,null,"CPD-10490",null,7267,null,"YPIGGYHFMKJNKV-UHFFFAOYSA-N","CCNCC(O)=O",-2.97,-2.98,{"v":1,"d":"1.00"},0.95,3,0,0,0.019,103.06,2,3,null,10.4,{"$nulls":5},{"v":2.2,"d":"2.20"},{"$nulls":7},{"v":-2.97,"d":"-2.970"},{"v":-2.97,"d":"-2.970"},{"v":-2.98,"d":"-2.980"},0]
[511,103.06333,"C4H9NO2","2-Amino-2-methylpropanoate",null,14.485414592004286,null,null,"KEGG_HMDB",null,null,"C03665",null,"HMDB01906",null,"62-57-7",993,37,"FUOOLUPWFVMBKG-UHFFFAOYSA-N","CC(C)(N)C(O)=O",-2.54,-2.58,{"v":1,"d":"1.00"},0.89,1,0,0,0.019,103.06,2,3,null,9.7,{"$nulls":5},{"v":2.6,"d":"2.60"},{"$nulls":7},{"v":-2.55,"d":"-2.550"},{"v":-2.55,"d":"-2.550"},-2.614,0]
[512,103.06333,"C4H9NO2","HBA",null,9.78376117594897,null,null,"KEGG",null,null,"C11109",{"$nulls":6},"OOHIGOIEQKKEPK-UHFFFAOYSA-N","CC(O)CC(N)=O",-1.19,-1.19,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,0.019,103.06,2,2,null,-2.1,{"v":-2.6,"d":"-2.60"},{"$nulls":4},{"v":15.4,"d":"15.40"},{"v":16.8,"d":"16.80"},{"$nulls":6},{"v":-1.19,"d":"-1.190"},{"v":-1.19,"d":"-1.190"},-1.194,0]
[513,103.06333,"C4H9NO2","&beta;-alanine-methyl-ester",null,14.475216938876084,null,null,"Metacyc",{"$nulls":5},"BETA-ALANINE-METHYL-ESTER",{"$nulls":4},"COC(=O)CCN",-0.86,-3.8,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0.01,"d":"0.010"},103.06,1,2,null,9.3,{"v":-7.4,"d":"-7.40"},{"$nulls":12},{"v":-3.73,"d":"-3.730"},{"v":-2.63,"d":"-2.630"},-1.234,0]
[514,103.06333,"C4H9NO2","DL-3-aminobutyrate",null,15.247508460997286,null,null,"Metacyc",{"$nulls":5},"CPD-4748",{"$nulls":3},"OQEBBZSWEGYTPG-UHFFFAOYSA-N","CC(N)CC(O)=O",-2.77,-3.34,{"v":1,"d":"1.00"},0.16,2,0,0,0.019,103.06,2,3,null,10.5,{"$nulls":5},{"v":4.2,"d":"4.20"},{"$nulls":7},{"v":-2.9,"d":"-2.900"},{"v":-2.89,"d":"-2.890"},-2.899,0]
[515,103.06333,"C4H9NO2","N-methyl-&beta;-alanine",null,15.023810980236355,null,null,"Metacyc",{"$nulls":5},"CPD-6141",{"$nulls":4},"CNCCC(O)=O",-2.93,-3.44,{"v":1,"d":"1.00"},0.26,3,0,0,0.019,103.06,2,3,null,10.3,{"$nulls":5},{"v":3.9,"d":"3.90"},{"$nulls":7},{"v":-3.09,"d":"-3.090"},{"v":-3.08,"d":"-3.080"},{"v":-3.1,"d":"-3.100"},0]
[516,103.06333,"C4H9NO2","1-nitrobutane",null,9.180590970794881,null,null,"Metacyc",{"$nulls":5},"CPD-8145",{"$nulls":3},"NALZTFARIYUCBY-UHFFFAOYSA-N","CCCC[N+]([O-])=O",1.5,1.34,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},3,0,0,{"v":0,"d":"0.000"},103.06,0,2,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":9.2,"d":"9.20"},{"$nulls":7},{"v":1.34,"d":"1.340"},{"v":1.34,"d":"1.340"},1.126,0]
[517,103.09971,"C5H14NO","Choline",15.75,15.979787701994747,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Glycerophospholipid metabolism","map00260","C00114",null,"HMDB00097","CHOLINE","62-49-7",3665,56,"OEYIOHPDSNJKLS-UHFFFAOYSA-N","C[N+](C)(C)CCO",-4.66,-4.66,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0.01,"d":"0.010"},104.11,1,1,1,-3.2,{"$nulls":5},{"v":14,"d":"14.00"},{"$nulls":7},{"v":-4.66,"d":"-4.660"},{"v":-4.66,"d":"-4.660"},-4.662,0,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc","Leishcyc","Yeastcyc","Humancyc","Ecocyc"]
[520,104.01096,"C3H4O4","2-Hydroxy-3-oxopropanoate",null,10.125943872635952,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Ascorbate and aldarate metabolism__Glyoxylate and dicarboxylate metabolism","map00053","C01146",null,"HMDB06938","TARTRONATE-S-ALD","2480-77-5",1123,null,"QWBAFPFNGRFSFB-UHFFFAOYSA-N","OC(C=O)C(O)=O",-1.2,-1.79,{"v":0,"d":"0.00"},0.74,2,0,0,0.019,104.01,2,4,null,-4.5,{"v":-7.8,"d":"-7.80"},{"$nulls":4},{"v":3,"d":"3.00"},{"v":12.7,"d":"12.70"},{"$nulls":6},{"v":-3.63,"d":"-3.630"},{"v":-4.67,"d":"-4.670"},-4.733,0,null,"Central","Trypanocyc_TBR",{"$nulls":5},"Ecocyc"]
[518,104.01096,"C3H4O4","Malonate",null,9.878392779924186,"TBR","Nucleotide Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Pyrimidine metabolism__beta-Alanine metabolism","map00240","C00383","LMFA01170041","HMDB00691","MALONATE","141-82-2",6660,3237,"OFOBLEOULBTSOW-UHFFFAOYSA-N","OC(=O)CC(O)=O",-0.33,-1.44,{"v":0,"d":"0.00"},0.93,2,0,0,0.019,104.01,2,4,{"$nulls":7},{"v":2.4,"d":"2.40"},{"v":5.9,"d":"5.90"},{"$nulls":6},{"v":-3.41,"d":"-3.410"},{"v":-5.34,"d":"-5.340"},-6.809,0,null,"Central","TBR"]
[519,104.01096,"C3H4O4","Hydroxypyruvate",null,10.073070015860726,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Glyoxylate and dicarboxylate metabolism","map00260","C00168",null,"HMDB01352","OH-PYR","1113-60-6",5813,482,"HHDDCCUIIUWNGJ-UHFFFAOYSA-N","OCC(=O)C(O)=O",-0.75,-1.73,{"v":0,"d":"0.00"},{"v":0.9,"d":"0.90"},2,0,0,0.019,104.01,2,4,null,-3.4,{"$nulls":5},{"v":2.6,"d":"2.60"},{"v":14,"d":"14.00"},{"$nulls":6},{"v":-3.59,"d":"-3.590"},{"v":-4.26,"d":"-4.260"},{"v":-4.28,"d":"-4.280"},0,null,"Central","TBR","Pbcyc","PfApicyc",null,null,"Humancyc","Ecocyc"]
[521,104.02219,"C2H4N2O3","Urea-1-carboxylate",null,10.86100754212026,"TBR","Amino Acid Metabolism","KEGG_Metacyc","Arginine and proline metabolism__Atrazine degradation","map00330","C01010",null,null,"CPD-578",null,9889,null,"AVWRKZWQTYIKIY-UHFFFAOYSA-N","NC(=O)NC(O)=O",-0.9,-1.37,{"v":0,"d":"0.00"},0.66,0,0,0,0.029,104.02,3,3,null,-9.9,{"$nulls":5},{"v":3.2,"d":"3.20"},{"v":14.8,"d":"14.80"},{"v":19.6,"d":"19.60"},{"$nulls":5},{"v":-3.18,"d":"-3.180"},{"v":-4.35,"d":"-4.350"},-4.429,0,null,"Central","TBR",{"$nulls":3},"Yeastcyc"]
[522,104.02959,"C4H8OS","tetrahydrothiophene 1-oxide",null,8.81114685643806,null,null,"KEGG_Metacyc",null,null,"C05864",null,null,"TETRAHYDROTHIOPHENE-1-OXIDE","1600-44-8",null,null,"HYYPTQKNNHAOBO-UWWLDHJCSA-N","O=S1CCCC1",-0.85,-0.7,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},104.03,0,1,null,-6.4,{"$nulls":13},{"v":-0.7,"d":"-0.700"},{"v":-0.7,"d":"-0.700"},-0.698,0,{"$nulls":8},"Ecocyc"]
[523,104.02959,"C4H8OS","3-methylthiopropanal",null,7.853300279979595,null,null,"Metacyc","methionine degradation III",{"$nulls":4},"CPD-7036",null,49017,null,"CLUWOWRTHNNBBU-UHFFFAOYSA-N","CSCCC=O",0.3,0.68,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},104.03,0,1,null,-7,{"$nulls":5},{"v":14.2,"d":"14.20"},{"$nulls":7},{"v":0.68,"d":"0.680"},{"v":0.68,"d":"0.680"},0.676,0]
[524,104.03745,"C6H4N2","2-Cyanopyridine",null,8.031522601520154,null,null,"KEGG",null,null,"C02221",{"$nulls":3},"100-70-9",1048,null,"FFNVQNRYTPFDDP-UHFFFAOYSA-N","N#Cc1ccccn1",1,1,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},104.04,0,2,null,1,{"$nulls":13},{"v":1,"d":"1.000"},{"v":1,"d":"1.000"},0.998,0]
[525,104.03745,"C6H4N2","4-Cyanopyridine",null,8.195375655014262,null,null,"KEGG",null,null,"C02234",{"$nulls":3},"100-48-1",null,null,"GPHQHTOMRSGBNZ-UHFFFAOYSA-N","N#Cc1ccncc1",0.61,0.61,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},104.04,0,2,null,0.9,{"$nulls":13},{"v":0.61,"d":"0.610"},{"v":0.61,"d":"0.610"},0.612,0]
[526,104.03745,"C6H4N2","3-cyanopyridine",null,8.21096641207959,null,null,"Metacyc","aldoxime degradation",{"$nulls":4},"3-CYANOPYRIDINE","100-54-9",null,null,"GZPHSAQLYPIAIN-UHFFFAOYSA-N","N#CC1=CC=CN=C1",0.55,0.61,0.01,{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},104.04,0,2,null,1.4,{"$nulls":13},{"v":0.61,"d":"0.610"},{"v":0.61,"d":"0.610"},0.612,0]
[527,104.04735,"C4H8O3","(R)-3-Hydroxybutanoate",null,9.320444251956594,"Trypanocyc_TBR","Lipid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Synthesis and degradation of ketone bodies__Butanoate metabolism","map00072","C01089","LMFA01050243","HMDB00011","CPD-335","625-72-9",322,125,"WHBMMWSBFZVSSR-GSVOUGTGSA-N","C[C@@H](O)CC(O)=O",-0.39,-0.44,{"v":0,"d":"0.00"},0.11,2,0,0,0.019,104.05,2,3,null,-2.6,{"$nulls":5},{"v":4.4,"d":"4.40"},{"v":15.7,"d":"15.70"},{"$nulls":6},{"v":-1.51,"d":"-1.510"},{"v":-3.27,"d":"-3.270"},-3.881,0,null,"Central","Trypanocyc_TBR",{"$nulls":4},"Humancyc"]
[528,104.04735,"C4H8O3","4-Hydroxybutanoic acid",null,9.243137338627838,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Butanoate metabolism","map00650","C00989","LMFA01050006","HMDB00710","4-HYDROXY-BUTYRATE","591-81-1",1860,4159,"SJZRECIVHVDYJC-UHFFFAOYSA-N","OCCCC(O)=O",-0.51,-0.56,{"v":0,"d":"0.00"},{"v":0.1,"d":"0.10"},3,0,0,0.019,104.05,2,3,null,-2.4,{"$nulls":5},{"v":4.4,"d":"4.40"},{"v":16,"d":"16.00"},{"$nulls":6},{"v":-1.61,"d":"-1.610"},{"v":-3.37,"d":"-3.370"},-4.006,0,null,"Central","TBR",null,"PfApicyc"]
[529,104.04735,"C4H8O3","2-Hydroxybutanoic acid",null,9.103710164553382,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Propanoate metabolism","map00640","C05984","LMFA01050004","HMDB00008","CPD-3564","600-15-7",1148,35690,"AFENDNXGAFYKQO-VKHMYHEASA-N","CC[C@H](O)C(O)=O",0.05,-0.07,{"v":0,"d":"0.00"},0.24,2,0,0,0.019,104.05,2,3,null,-3.8,{"$nulls":5},{"v":4,"d":"4.00"},{"v":14.3,"d":"14.30"},{"$nulls":6},{"v":-1.47,"d":"-1.470"},{"v":-3.11,"d":"-3.110"},-3.465,0,null,"Central","TBR"]
[530,104.04735,"C4H8O3","(S)-3-Hydroxyisobutyrate",null,9.250985893637532,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Valine, leucine and isoleucine degradation","map00280","C06001",null,"HMDB00023","CPD-12175","2068-83-9",1516,483,"DBXBTMSZEOQQDU-VKHMYHEASA-N","C[C@@H](CO)C(O)=O",-0.26,-0.32,{"v":0,"d":"0.00"},0.12,2,0,0,0.019,104.05,2,3,null,-2.7,{"$nulls":5},{"v":4.4,"d":"4.40"},{"v":15.5,"d":"15.50"},{"$nulls":6},{"v":-1.42,"d":"-1.420"},{"v":-3.18,"d":"-3.180"},-3.757,0,null,"Central","TBR"]
[533,104.04735,"C4H8O3","(R)-3-hydroxy-isobutyrate",null,9.250985893637532,"TBR",null,"Metacyc",{"$nulls":5},"CPD-12176",{"$nulls":4},"C[C@H](CO)C(O)=O",-0.26,-0.32,{"v":0,"d":"0.00"},0.12,2,0,0,0.019,104.05,2,3,null,-2.7,{"$nulls":5},{"v":4.4,"d":"4.40"},{"v":15.5,"d":"15.50"},{"$nulls":6},{"v":-1.42,"d":"-1.420"},{"v":-3.18,"d":"-3.180"},-3.757,0,null,"Central","TBR"]
[531,104.04735,"C4H8O3","(S)-3-Hydroxybutanoate",null,9.320444251956594,null,null,"KEGG_Metacyc_HMDB","ButyrateMetabolism",null,"C03197",null,"HMDB00442","CPD-1843",null,393,null,"WHBMMWSBFZVSSR-VKHMYHEASA-N","C[C@H](O)CC(O)=O",-0.39,-0.44,{"v":0,"d":"0.00"},0.11,2,0,0,0.019,104.05,2,3,null,-2.6,{"$nulls":5},{"v":4.4,"d":"4.40"},{"v":15.7,"d":"15.70"},{"$nulls":6},{"v":-1.51,"d":"-1.510"},{"v":-3.27,"d":"-3.270"},-3.881,0]
[532,104.04735,"C4H8O3","Methyl methoxyacetate",null,8.235226671593807,null,null,"KEGG",null,null,"C14601",{"$nulls":3},"6290-49-9",null,null,"QRMHDGWGLNLHMN-UHFFFAOYSA-N","COCC(=O)OC",-0.25,-0.25,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},104.05,0,2,null,-4.2,{"v":-7.4,"d":"-7.40"},{"$nulls":12},{"v":-0.25,"d":"-0.250"},{"v":-0.25,"d":"-0.250"},-0.252,0]
[534,104.04735,"C4H8O3","D-2-hydroxybutyrate",null,9.103710164553382,null,null,"Metacyc",{"$nulls":5},"CPD-12253",{"$nulls":4},"CCC(O)C(O)=O",-0.02,-0.07,{"v":0,"d":"0.00"},0.24,2,0,0,0.019,104.05,2,3,null,-3.8,{"$nulls":5},{"v":4,"d":"4.00"},{"v":14.3,"d":"14.30"},{"$nulls":6},{"v":-1.47,"d":"-1.470"},{"v":-3.11,"d":"-3.110"},-3.465,0]
[535,104.04735,"C4H8O3","methyl D-lactate",null,8.823123074941297,null,null,"Metacyc",{"$nulls":5},"CPD-3621","17392-83-5",null,null,"LPEKGGXMPWTOCB-VKHMYHEASA-N","COC(=O)C(C)O",-0.45,-0.33,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0.01,"d":"0.010"},104.05,1,2,null,-3.7,{"v":-7.4,"d":"-7.40"},{"$nulls":4},{"v":13,"d":"13.00"},{"$nulls":7},{"v":-0.33,"d":"-0.330"},{"v":-0.33,"d":"-0.330"},-0.326,0]
[536,104.04735,"C4H8O3","3,4-dihydroxy-2-butanone",null,9.78376117594897,null,null,"Metacyc",{"$nulls":5},"CPD-6485",{"$nulls":3},"SEYLPRWNVFCVRQ-UHFFFAOYSA-N","CC(=O)C(O)CO",-1.02,-1.19,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,0.019,104.05,2,3,null,-3,{"v":-3.8,"d":"-3.80"},{"v":-7.9,"d":"-7.90"},{"$nulls":3},{"v":12.6,"d":"12.60"},{"v":15.4,"d":"15.40"},{"v":17.2,"d":"17.20"},{"$nulls":5},{"v":-1.19,"d":"-1.190"},{"v":-1.19,"d":"-1.190"},-1.189,0]
[537,104.04735,"C4H8O3","D-3-hydroxy-butyrate",null,9.320444251956594,null,null,"Metacyc",{"$nulls":5},"D-3-HYDROXY-BUTYRATE","300-85-6",37054,null,"WHBMMWSBFZVSSR-UHFFFAOYSA-M","CC(O)CC(O)=O",-0.43,-0.44,{"v":0,"d":"0.00"},0.11,2,0,0,0.019,104.05,2,3,null,-2.6,{"$nulls":5},{"v":4.4,"d":"4.40"},{"v":15.7,"d":"15.70"},{"$nulls":6},{"v":-1.51,"d":"-1.510"},{"v":-3.27,"d":"-3.270"},-3.881,0]
[538,104.04735,"C4H8O3","(R)-3-Hydroxyisobutyricacid",null,9.250985893637532,null,"Lipids: Fatty Acyls","HMDB",{"$nulls":4},"HMDB00336",{"$nulls":4},"DBXBTMSZEOQQDU-GSVOUGTGSA-N","C[C@H](CO)C(O)=O",-0.26,-0.32,{"v":0,"d":"0.00"},0.12,2,0,0,0.019,104.05,2,3,null,-2.7,{"$nulls":5},{"v":4.4,"d":"4.40"},{"v":15.5,"d":"15.50"},{"$nulls":6},{"v":-1.42,"d":"-1.420"},{"v":-3.18,"d":"-3.180"},-3.757,0]
[539,104.04735,"C4H8O3","Alpha-Hydroxyisobutyricacid",null,9.302776014201262,null,null,"HMDB",{"$nulls":4},"HMDB00729",null,"594-61-6",50129,3750,"BWLBGMIXKSTLSX-UHFFFAOYSA-N","CC(C)(O)C(O)=O",-0.04,-0.17,{"v":0,"d":"0.00"},0.26,1,0,0,0.019,104.05,2,3,null,-3.7,{"$nulls":5},{"v":3.9,"d":"3.90"},{"v":14.4,"d":"14.40"},{"$nulls":6},{"v":-1.6,"d":"-1.600"},{"v":-3.23,"d":"-3.230"},-3.556,0]
[540,104.05858,"C3H8N2O2","L-2,3-Diaminopropanoate",null,33.80679380515383,null,null,"KEGG_Metacyc_HMDB",null,null,"C03401",null,"HMDB02006","L-23-DIAMINOPROPANOATE","4033-39-0",6153,6429,"PECYZEOJVXMISF-REOHCLBHSA-N","NC[C@H](N)C(O)=O",-4.15,-6.77,{"v":2,"d":"2.00"},0.96,2,0,0,0.029,104.06,3,4,null,9.6,{"v":6.6,"d":"6.60"},{"$nulls":4},{"v":2.1,"d":"2.10"},{"$nulls":7},{"v":-5.24,"d":"-5.240"},{"v":-4.19,"d":"-4.190"},-4.223,0]
[541,104.05858,"C3H8N2O2","serinamide",null,20.285120871460613,null,null,"Metacyc",{"$nulls":5},"CPD0-1377",{"$nulls":3},"MGOGKPMIZGEGOZ-UHFFFAOYSA-O","NC(CO)C(N)=O",-2.48,-5.45,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},2,0,0,0.029,104.06,3,3,null,7.9,{"v":-2.8,"d":"-2.80"},{"v":-5.5,"d":"-5.50"},{"$nulls":3},{"v":14.9,"d":"14.90"},{"v":16.3,"d":"16.30"},{"$nulls":6},{"v":-4.71,"d":"-4.710"},{"v":-3.02,"d":"-3.020"},-2.463,0]
[542,{"v":104.0626,"d":"104.06260"},"C8H8","Styrene",null,7.321577916415211,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Ethylbenzene degradation__Styrene degradation","map00642","C07083",null,null,"CPD-1092","100-42-5",9296,null,"PPBRXRYQALVLMV-UHFFFAOYSA-N","C=Cc1ccccc1",2.71,2.71,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},104.06,0,0,{"$nulls":15},{"v":2.71,"d":"2.710"},{"v":2.71,"d":"2.710"},{"v":2.71,"d":"2.710"},0,null,null,"TBR"]
[543,104.09496,"C4H12N2O","N-hydroxyputrescine",null,27.25999308699479,null,null,"Metacyc",{"$nulls":5},"CPD-11963",null,50435,null,null,"NCCCCNO",-0.92,-5.32,1.97,{"v":0,"d":"0.00"},4,0,0,0.029,104.09,3,3,null,10.2,{"v":5.1,"d":"5.10"},{"v":-2.3,"d":"-2.30"},{"$nulls":3},{"v":16.1,"d":"16.10"},{"$nulls":7},{"v":-3.89,"d":"-3.890"},{"v":-3.34,"d":"-3.340"},-1.961,0]
[544,{"v":105.0327,"d":"105.03270"},"C5H3N3","Cyanopyrazine",null,8.57318963165226,null,null,"KEGG",null,null,"C02018",{"$nulls":3},"19847-12-2",3982,null,"PMSVVUSIPKHUMT-UHFFFAOYSA-N","N#Cc1cnccn1",-0.22,-0.22,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},105.03,0,3,null,-2.8,{"v":-6.3,"d":"-6.30"},{"$nulls":12},{"v":-0.22,"d":"-0.220"},{"v":-0.22,"d":"-0.220"},{"v":-0.22,"d":"-0.220"},0]
[545,105.04259,"C3H7NO3","L-Serine",17.21,17.515562342921566,"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","map00260","C00065",null,"HMDB00187","SER","56-45-1",6301,35687,"MTCFGRXMJLQNBG-REOHCLBHSA-N","N[C@@H](CO)C(O)=O",-4.02,-4.04,{"v":1,"d":"1.00"},0.97,2,0,0,0.029,105.04,3,4,null,8.9,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":2,"d":"2.00"},{"v":15.2,"d":"15.20"},{"$nulls":6},{"v":-4.02,"d":"-4.020"},{"v":-4.04,"d":"-4.040"},-4.325,0,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc","Leishcyc","Yeastcyc","Humancyc","Ecocyc"]
[546,105.04259,"C3H7NO3","D-Serine",null,17.515562342921566,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","map00260","C00740",null,"HMDB03406","D-SERINE","312-84-5",4245,6920,"MTCFGRXMJLQNBG-UWTATZPHSA-N","N[C@H](CO)C(O)=O",-4.02,-4.04,{"v":1,"d":"1.00"},0.97,2,0,0,0.029,105.04,3,4,null,8.9,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":2,"d":"2.00"},{"v":15.2,"d":"15.20"},{"$nulls":6},{"v":-4.02,"d":"-4.020"},{"v":-4.04,"d":"-4.040"},-4.325,0,null,"Central","TBR",{"$nulls":5},"Ecocyc"]
[547,105.04259,"C3H7NO3","2-nitro-1-propanol",null,11.034344453364499,null,null,"Metacyc",{"$nulls":5},"CPD-8150",{"$nulls":3},"PCNWBUOSTLGPMI-UHFFFAOYSA-N","CC(CO)[N+]([O-])=O",-0.04,-0.25,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},2,0,0,{"v":0.01,"d":"0.010"},105.04,1,3,1,-3,{"$nulls":4},{"v":1,"d":"1.00"},{"v":7.4,"d":"7.40"},{"v":14.4,"d":"14.40"},{"$nulls":6},{"v":-0.26,"d":"-0.260"},{"v":-0.58,"d":"-0.580"},-1.893,0]
[548,105.05785,"C7H7N","4-vinylpyridine",null,10.025151338943052,null,null,"Metacyc",{"$nulls":5},"CPD-5542",{"$nulls":3},"KFDVPJUYSDEJTH-UHFFFAOYSA-N","C=CC1=CC=NC=C1",1.63,0.55,0.99,{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},105.06,0,1,null,5.5,{"$nulls":13},{"v":1.25,"d":"1.250"},{"v":1.49,"d":"1.490"},1.492,0]
[549,105.06122,"C4H11NS","3-Methylthiopropanamine",null,13.138276281264767,null,null,"KEGG_Metacyc",null,null,"C03354",null,null,"CPD-631",null,1609,null,"KKYSBGWCYXYOHA-UHFFFAOYSA-N","CSCCCN",0.38,-2.65,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0.01,"d":"0.010"},105.06,1,1,null,10.2,{"$nulls":13},{"v":-2.64,"d":"-2.640"},{"v":-2.21,"d":"-2.210"},{"v":-0.82,"d":"-0.820"},0]
[550,105.07898,"C4H11NO2","Diethanolamine",null,18.13341765533042,"TBR","Lipid Metabolism","KEGG_HMDB","Glycerophospholipid metabolism","map00564","C06772",null,"HMDB04437",null,"111-42-2",4519,3239,"ZBCBWPMODOFKDW-UHFFFAOYSA-N","OCCNCCO",-1.57,-4.81,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},4,0,0,0.029,105.08,3,3,null,9.3,{"v":-2.5,"d":"-2.50"},{"v":-2.5,"d":"-2.50"},{"$nulls":3},{"v":15.3,"d":"15.30"},{"v":15.9,"d":"15.90"},{"$nulls":6},{"v":-4.7,"d":"-4.700"},{"v":-3.42,"d":"-3.420"},-2.021,0,null,"Central","TBR"]
[551,105.07898,"C4H11NO2","2-Amino-2-methyl-1,3-propandiol",null,18.8478077952129,null,null,"KEGG",null,null,"C11260",{"$nulls":3},"115-69-5",991,null,"UXFQFBNBSPQBJW-UHFFFAOYSA-N","CC(N)(CO)CO",-1.67,-4.7,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},2,0,0,0.029,105.08,3,3,null,9.5,{"v":-2.9,"d":"-2.90"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":14.4,"d":"14.40"},{"v":15.1,"d":"15.10"},{"$nulls":6},{"v":-4.65,"d":"-4.650"},{"v":-3.7,"d":"-3.700"},-2.267,0]
[552,105.89782,"Ag","Ag2+",null,11.19495360663743,null,null,"KEGG_Metacyc",null,null,"C06710",null,null,"CPD-1486",null,9141,null,"BQCADISMDOOEFD-UHFFFAOYSA-N","[Ag++]",-0.73,-0.73,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},106.91,0,0,1,{"$nulls":14},{"v":-0.73,"d":"-0.730"},{"v":-0.73,"d":"-0.730"},{"v":-0.73,"d":"-0.730"},0]
[553,105.89782,"Ag","Ag+",null,11.19495360663743,null,null,"Metacyc",{"$nulls":5},"AG+","14701-21-4",49468,null,"FOIXSVOLVBLSDH-UHFFFAOYSA-N","[Ag+]",-0.73,-0.73,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},106.91,0,0,1,{"$nulls":14},{"v":-0.73,"d":"-0.730"},{"v":-0.73,"d":"-0.730"},{"v":-0.73,"d":"-0.730"},0]
[554,105.98216,"C3H3O2Cl","cis-3-Chloroacrylic acid",null,8.439076618569048,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG","3-Chloroacrylic acid degradation","map00641","C06615",{"$nulls":3},"1609-93-4",null,null,"MHMUCYJKZUZMNJ-UPHRSURJSA-N","OC(=O)C=CCl",0.85,0.57,{"v":0,"d":"0.00"},0.48,1,0,0,0.009,105.98,1,2,{"$nulls":7},{"v":3.5,"d":"3.50"},{"$nulls":7},{"v":-1.11,"d":"-1.110"},{"v":-2.52,"d":"-2.520"},-2.674,0,null,null,"TBR"]
[555,105.98216,"C3H3O2Cl","trans-3-Chloroacrylic acid",null,8.439076618569048,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG","3-Chloroacrylic acid degradation","map00641","C06614",{"$nulls":3},"2345-61-1",null,null,"MHMUCYJKZUZMNJ-OWOJBTEDSA-N","OC(=O)C=CCl",0.85,0.57,{"v":0,"d":"0.00"},0.48,1,0,0,0.009,105.98,1,2,{"$nulls":7},{"v":3.5,"d":"3.50"},{"$nulls":7},{"v":-1.11,"d":"-1.110"},{"v":-2.52,"d":"-2.520"},-2.674,0,null,null,"TBR"]
[556,106.00662,"C3H3FO3","fluoropyruvate",null,9.032950789102395,null,null,"Metacyc",{"$nulls":5},"CPD0-1353",{"$nulls":3},"CXABZTLXNODUTD-UHFFFAOYSA-N","OC(=O)C(=O)CF",0.35,-0.92,{"v":0,"d":"0.00"},0.91,2,0,0,0.009,106.01,1,3,{"$nulls":7},{"v":2.5,"d":"2.50"},{"v":16.6,"d":"16.60"},{"$nulls":6},{"v":-2.76,"d":"-2.760"},{"v":-3.37,"d":"-3.370"},-3.389,0]
[557,106.00885,"C3H6O2S","S-Methylthioglycolate",null,8.450173081279948,null,null,"KEGG_Metacyc",null,null,"C03173",null,null,"S-METHYLTHIOGLYCOLATE","2444-37-3",8966,null,"HGTBAIVLETUVCG-UHFFFAOYSA-N","CSCC(O)=O",0.39,0.33,{"v":0,"d":"0.00"},0.12,2,0,0,0.009,106.01,1,2,{"$nulls":7},{"v":4.4,"d":"4.40"},{"$nulls":7},{"v":-0.77,"d":"-0.770"},{"v":-2.53,"d":"-2.530"},-3.106,0]
[558,106.00885,"C3H6O2S","3-mercaptopropionate",null,8.857134202925879,null,null,"Metacyc",{"$nulls":5},"CPD-7673",{"$nulls":3},"DKIDEFUBRARXTE-UHFFFAOYSA-M","OC(=O)CCS",0.26,0.41,{"v":0,"d":"0.00"},0.08,2,0,0,0.019,106.01,2,2,null,-9.6,{"$nulls":5},{"v":4.6,"d":"4.60"},{"v":10.2,"d":"10.20"},{"$nulls":6},{"v":-0.53,"d":"-0.530"},{"v":-2.31,"d":"-2.310"},-3.055,0]
[559,106.02661,"C3H6O4","D-Glycerate",null,10.783265831474896,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Glycerolipid metabolism__Glyoxylate and dicarboxylate metabolism","map00260","C00258",null,"HMDB00139","GLYCERATE","473-81-4",4187,280,"RBNPOMFGQQGHHO-UWTATZPHSA-N","OC[C@@H](O)C(O)=O",-1.52,-1.86,{"v":0,"d":"0.00"},0.55,2,0,0,0.028,106.03,3,4,null,-3,{"v":-4.1,"d":"-4.10"},{"$nulls":4},{"v":3.4,"d":"3.40"},{"v":13.5,"d":"13.50"},{"v":15.6,"d":"15.60"},{"$nulls":5},{"v":-3.59,"d":"-3.590"},{"v":-4.92,"d":"-4.920"},-5.044,0,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc",null,null,"Humancyc","Ecocyc"]
[560,106.02661,"C3H6O4","L-Glycericacid",null,10.783265831474896,null,null,"HMDB",{"$nulls":4},"HMDB06372",{"$nulls":4},"RBNPOMFGQQGHHO-REOHCLBHSA-N","OC[C@H](O)C(O)=O",-1.52,-1.86,{"v":0,"d":"0.00"},0.55,2,0,0,0.028,106.03,3,4,null,-3,{"v":-4.1,"d":"-4.10"},{"$nulls":4},{"v":3.4,"d":"3.40"},{"v":13.5,"d":"13.50"},{"v":15.6,"d":"15.60"},{"$nulls":5},{"v":-3.59,"d":"-3.590"},{"v":-4.92,"d":"-4.920"},-5.044,0]
[561,106.03132,"CH6N4S","Thiocarbohydrazide",null,15.69410241812541,null,null,"KEGG",null,null,"C11214",{"$nulls":3},"2231-57-4",null,null,"LJTFFORYSFGNCT-UHFFFAOYSA-N","NNC(=S)NN",-1.07,-1.81,0.89,{"v":0,"d":"0.00"},0,0,0,0.038,106.03,4,2,null,4.1,{"v":2.4,"d":"2.40"},{"$nulls":4},{"v":15.6,"d":"15.60"},{"$nulls":7},{"v":-1.09,"d":"-1.090"},{"v":-1.07,"d":"-1.070"},-1.067,0]
[562,106.04187,"C7H6O","Benzaldehyde",null,7.667117436725292,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Toluene and xylene degradation","map00622","C00261",null,"HMDB06115","BENZALDEHYDE","100-52-7",3019,null,"HUMNYLRZRPPJDN-UHFFFAOYSA-N","O=Cc1ccccc1",1.69,1.69,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},106.04,0,1,null,-7.1,{"$nulls":13},{"v":1.69,"d":"1.690"},{"v":1.69,"d":"1.690"},1.686,0,{"$nulls":6},"Yeastcyc",null,"Ecocyc"]
[563,106.04524,"C4H10OS","methionol",null,8.268050506486292,null,null,"Metacyc","methionine degradation III",{"$nulls":4},"CPD-7037",null,49019,null,"CZUGFKJYCPYHHV-UHFFFAOYSA-N","CSCCCO",0.3,0.49,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,0.009,106.05,1,1,null,-2.4,{"$nulls":5},{"v":15.9,"d":"15.90"},{"$nulls":7},{"v":0.49,"d":"0.490"},{"v":0.49,"d":"0.490"},{"v":0.49,"d":"0.490"},0]
[564,{"v":106.063,"d":"106.06300"},"C4H10O3","Diethylene glycol",null,9.509446219563042,null,null,"KEGG",null,null,"C14689",{"$nulls":3},"111-46-6",34700,null,"MTHSVFCYNBDYFN-UHFFFAOYSA-N","C(COCCO)O",-1.26,-1.26,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,0.019,106.0629942,2,3,null,-2.745806466,-2.745806466,-4.154657434,{"$nulls":3},14.82012578,15.42244179,{"$nulls":6},-1.256,-1.256,-1.256,0]
[565,106.07825,"C8H10","p-Xylene",null,7.310843363333512,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","map00622","C06756",null,null,"CPD-1422","106-42-3",10633,null,"URLKBWYHVLBVBO-UHFFFAOYSA-N","CC1=CC=C(C)C=C1",2.98,3,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},106.08,0,0,{"$nulls":15},{"v":3,"d":"3.000"},{"v":3,"d":"3.000"},{"v":3,"d":"3.000"},0,null,null,"TBR"]
[566,106.07825,"C8H10","Ethylbenzene",null,7.252902473290953,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Ethylbenzene degradation","map00642","C07111",null,null,"ETHYLBENZENE","100-41-4",4898,null,"YNQLUTRBYVCPMQ-UHFFFAOYSA-N","CCc1ccccc1",2.93,2.93,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},106.08,0,0,{"$nulls":15},{"v":2.93,"d":"2.930"},{"v":2.93,"d":"2.930"},2.931,0,null,null,"TBR"]
[567,106.07825,"C8H10","m-Xylene",null,7.310843363333512,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","map00622","C07208",null,null,"META-XYLENE","108-38-3",10590,null,"IVSZLXZYQVIEFR-UHFFFAOYSA-N","Cc1cccc(C)c1",3,3,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},106.08,0,0,{"$nulls":15},{"v":3,"d":"3.000"},{"v":3,"d":"3.000"},{"v":3,"d":"3.000"},0,null,null,"TBR"]
[568,106.07825,"C8H10","o-Xylene",null,7.310843363333512,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","map00622","C07212",null,null,"CPD-1421","95-47-6",10611,null,"CTQNGGLPUBDAKN-UHFFFAOYSA-N","Cc1ccccc1C",3,3,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},106.08,0,0,{"$nulls":15},{"v":3,"d":"3.000"},{"v":3,"d":"3.000"},{"v":3,"d":"3.000"},0,null,null,"TBR"]
[569,106.09063,"C4H11FN2","monofluoromethylputrescine",null,31.643266010298536,null,null,"Metacyc",{"$nulls":5},"CPD0-1239",{"$nulls":3},"MLGYPSMVMFEFLH-UHFFFAOYSA-P","NCC(CN)CF",-1.15,-7.23,{"v":2,"d":"2.00"},{"v":0,"d":"0.00"},3,0,0,0.019,106.09,2,2,null,10.4,{"v":8.6,"d":"8.60"},{"$nulls":12},{"v":-6.99,"d":"-6.990"},{"v":-5.16,"d":"-5.160"},-2.736,0]
[570,107.03711,"C6H5NO","Nitrosobenzene",null,7.552356258190687,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Naphthalene and anthracene degradation","map00626","C06876",null,null,"NITROSOBENZENE","586-96-9",7597,null,"NLRKCXQQSUWLCH-UHFFFAOYSA-N","O=Nc1ccccc1",2.05,2.05,0.01,{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},107.04,0,1,null,1.6,{"$nulls":13},{"v":2.05,"d":"2.050"},{"v":2.05,"d":"2.050"},2.051,0]
[571,107.03711,"C6H5NO","Pyridine-3-aldehyde",null,9.67777538166863,null,null,"KEGG_Metacyc",null,null,"C07327",null,null,"CPD-9060","500-22-1",null,null,"QJZUKDFHGGYHMC-UHFFFAOYSA-N","O=Cc1cccnc1",0.47,0.04,{"v":0.7,"d":"0.70"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},107.04,0,2,null,3.9,{"v":-9,"d":"-9.00"},{"$nulls":12},{"v":0.46,"d":"0.460"},{"v":0.47,"d":"0.470"},0.468,0]
[572,107.03711,"C6H5NO","2-pyridinecarboxaldehyde",null,8.828946334320579,null,null,"Metacyc",{"$nulls":5},"CPD0-2011",{"$nulls":3},"CSDSSGBPEUDDEE-UHFFFAOYSA-N","O=CC1=CC=CC=N1",1.17,0.85,0.51,{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},107.04,0,2,null,3.5,{"$nulls":13},{"v":1.14,"d":"1.140"},{"v":1.14,"d":"1.140"},1.143,0]
[573,107.03826,"C3H6FNO2","3-Fluoro-D-alanine",null,14.862541557671227,null,null,"KEGG",null,null,"C02638",{"$nulls":6},"UYTSRQMXRROFPU-UWTATZPHSA-N","N[C@H](CF)C(O)=O",-3.13,-3.14,{"v":1,"d":"1.00"},0.97,2,0,0,0.019,107.04,2,3,null,8.3,{"$nulls":5},{"v":2,"d":"2.00"},{"$nulls":7},{"v":-3.13,"d":"-3.130"},{"v":-3.18,"d":"-3.180"},-3.783,0]
[574,107.03826,"C3H6FNO2","alpha-Fluoro-beta-alanine",null,14.983392214711468,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - other enzymes","map00983","C16632",{"$nulls":3},"3821-81-6",null,null,"OJQNRNQELNLWHH-UHFFFAOYSA-N","C(C(C(=O)O)F)N",-3.13,-3.21,{"v":1,"d":"1.00"},0.77,2,0,0,0.019,107.0382566,2,3,null,9.003424739,{"$nulls":5},2.969050167,{"$nulls":7},-3.129,-3.138,-3.397,0]
[575,107.03826,"C3H6FNO2","&beta;-fluoro-L-alanine",null,14.862541557671227,null,null,"Metacyc",{"$nulls":5},"CPD0-1335",{"$nulls":4},"NC(CF)C(O)=O",-3.01,-3.14,{"v":1,"d":"1.00"},0.97,2,0,0,0.019,107.04,2,3,null,8.3,{"$nulls":5},{"v":2,"d":"2.00"},{"$nulls":7},{"v":-3.13,"d":"-3.130"},{"v":-3.18,"d":"-3.180"},-3.783,0]
[576,{"v":107.0735,"d":"107.07350"},"C7H9N","N-Methylaniline",null,10.691295334790569,null,null,"KEGG_Metacyc",null,null,"C02299",null,null,"N-METHYLANILINE","100-61-8",7312,null,"AFBPFSWMIHJQDM-UHFFFAOYSA-N","CNc1ccccc1",1.45,0.25,0.94,{"v":0,"d":"0.00"},1,1,0,0.009,107.07,1,1,null,4.7,{"$nulls":13},{"v":1.39,"d":"1.390"},{"v":1.45,"d":"1.450"},1.446,0]
[577,{"v":107.0735,"d":"107.07350"},"C7H9N","Benzylamine",null,12.822899294983554,null,null,"KEGG_Metacyc",null,null,"C15562",null,null,"BENZYLAMINE","100-46-9",40538,null,"WGQKYBSKWIADBV-UHFFFAOYSA-N","NCc1ccccc1",1.1,-1.93,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},1,1,0,0.009,107.07,1,1,null,9.5,{"$nulls":13},{"v":-1.89,"d":"-1.890"},{"v":-0.96,"d":"-0.960"},0.475,0]
[578,{"v":107.0735,"d":"107.07350"},"C7H9N","2-Aminotoluene",null,8.542046875352584,null,null,"KEGG",null,null,"C14403",{"$nulls":3},"95-53-4",null,null,"RNVCVTLRINQCPJ-UHFFFAOYSA-N","Cc1ccccc1N",1.66,0.66,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.009,107.07,1,1,{"$nulls":15},{"v":1.62,"d":"1.620"},{"v":1.66,"d":"1.660"},1.658,0]
[579,107.99781,"C3H5O2Cl","[FA (3:0)] 2-chloro-propanoic acid",null,8.449379352306984,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01090027",{"$nulls":5},"GAWAYYRQGQZKCR-UHFFFAOYSA-N","CC(C(=O)O)Cl",0.88,0.54,{"v":0,"d":"0.00"},0.55,1,0,0,0.009,107.9978071,1,2,{"$nulls":7},3.417581596,{"$nulls":7},-1.188,-2.516,-2.643,0]
[580,107.99781,"C3H5O2Cl","[FA (3:0)] 2S-chloropropanoic acid",null,8.449379352306984,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01090032",{"$nulls":5},"GAWAYYRQGQZKCR-REOHCLBHSA-N","CC(C(=O)O)Cl",0.88,0.54,{"v":0,"d":"0.00"},0.55,1,0,0,0.009,107.9978071,1,2,{"$nulls":7},3.417581596,{"$nulls":7},-1.188,-2.516,-2.643,0]
[581,107.99781,"C3H5O2Cl","[FA (3:0)] 2R-chloropropanoic acid",null,8.449379352306984,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01090033",{"$nulls":5},"GAWAYYRQGQZKCR-UWTATZPHSA-N","CC(C(=O)O)Cl",0.88,0.54,{"v":0,"d":"0.00"},0.55,1,0,0,0.009,107.9978071,1,2,{"$nulls":7},3.417581596,{"$nulls":7},-1.188,-2.516,-2.643,0]
[582,107.99935,"CH4N2O2S","thiourea dioxide",null,13.053411077314067,null,null,"Metacyc",{"$nulls":5},"CPD0-1038",{"$nulls":3},"FYOWZTWVYZOZSI-UHFFFAOYSA-N","NC(=N)S(O)=O",-0.54,-0.54,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},1,0,0,0.028,108,3,4,null,11.2,{"$nulls":5},{"v":-5.6,"d":"-5.60"},{"$nulls":7},{"v":-0.54,"d":"-0.540"},{"v":-0.54,"d":"-0.540"},-0.538,0]
[583,108.02113,"C6H4O2","p-Benzoquinone",null,8.023343033611658,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","gamma-Hexachlorocyclohexane degradation__Riboflavin metabolism","map00361","C00472",null,"HMDB03364","P-BENZOQUINONE","106-51-4",8730,6905,"AZQWKYJCGOJGHM-UHFFFAOYSA-N","O=C1C=CC(=O)C=C1",1.02,1.02,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},108.02,0,2,null,-7.7,{"$nulls":13},{"v":1.02,"d":"1.020"},{"v":1.02,"d":"1.020"},1.024,0]
[584,108.02113,"C6H4O2","1,2-Benzoquinone",null,7.899257605291181,null,null,"KEGG_Metacyc_HMDB",null,null,"C02351",null,"HMDB12133","CPD-385","583-63-1",484,null,"WOAHJDHKFWSLKE-UHFFFAOYSA-N","O=C1C=CC=CC1=O",1.33,1.33,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},108.02,0,2,null,-8.7,{"$nulls":13},{"v":1.33,"d":"1.330"},{"v":1.33,"d":"1.330"},1.328,0,{"$nulls":7},"Humancyc"]
[585,{"v":108.0245,"d":"108.02450"},"C3H8O2S","3-mercapto-1,2-propanediol",null,10.022449776311795,null,null,"Metacyc",{"$nulls":5},"CPD0-1951",{"$nulls":3},"PJUIMOJAAPLTRJ-UHFFFAOYSA-N","OCC(O)CS",-1.02,-0.74,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,0.028,108.02,3,2,null,-2.9,{"v":-3.2,"d":"-3.20"},{"v":-9.7,"d":"-9.70"},{"$nulls":3},{"v":9.9,"d":"9.90"},{"v":14.4,"d":"14.40"},{"v":15.9,"d":"15.90"},{"$nulls":5},{"v":-0.74,"d":"-0.740"},{"v":-0.75,"d":"-0.750"},-0.789,0]
[587,108.05752,"C7H8O","4-Cresol",null,7.885518375038271,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Toluene and xylene degradation__Trinitrotoluene degradation","map00622","C01468",null,"HMDB01858","CPD-108","106-44-5",1816,4236,"IWDCLRJOBJJRNH-UHFFFAOYSA-N","CC1=CC=C(O)C=C1",2.18,2.18,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.009,108.06,1,1,null,-5.4,{"$nulls":5},{"v":10.4,"d":"10.40"},{"$nulls":7},{"v":2.18,"d":"2.180"},{"v":2.18,"d":"2.180"},2.165,0,null,null,"TBR"]
[588,108.05752,"C7H8O","o-Cresol",null,7.885518375038271,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Toluene and xylene degradation","map00622","C01542",null,"HMDB02055","CPD-109","95-48-7",10609,null,"QWVGKYWNOKOFNN-UHFFFAOYSA-N","CC1=CC=CC=C1O",2.18,2.18,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.009,108.06,1,1,null,-5.5,{"$nulls":5},{"v":10.4,"d":"10.40"},{"$nulls":7},{"v":2.18,"d":"2.180"},{"v":2.18,"d":"2.180"},2.165,0,null,null,"TBR"]
[586,108.05752,"C7H8O","Benzyl alcohol",null,8.177695693788474,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Toluene and xylene degradation","map00622","C00556",null,"HMDB03119","BENZYL-ALCOHOL","100-51-6",3053,null,"WVDDGKGOMKODPV-UHFFFAOYSA-N","OCc1ccccc1",1.21,1.21,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,0.009,108.06,1,1,null,-2.8,{"$nulls":5},{"v":15,"d":"15.00"},{"$nulls":7},{"v":1.21,"d":"1.210"},{"v":1.21,"d":"1.210"},1.206,0,{"$nulls":6},"Yeastcyc"]
[589,108.05752,"C7H8O","3-Cresol",null,7.885518375038271,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Toluene and xylene degradation","map00622","C01467",null,"HMDB02048","CPD-112","108-39-4",1476,null,"RLSSMJSEOOYNOY-UHFFFAOYSA-N","CC1=CC(O)=CC=C1",2.18,2.18,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.009,108.06,1,1,null,-5.5,{"$nulls":5},{"v":10.1,"d":"10.10"},{"$nulls":7},{"v":2.18,"d":"2.180"},{"v":2.18,"d":"2.180"},2.153,0]
[590,108.05752,"C7H8O","Anisole",null,7.62047328115001,null,null,"KEGG_Metacyc",null,null,"C01403",null,null,"CPD-395","100-66-3",2736,null,"RDOXTESZEPMUJZ-UHFFFAOYSA-N","COc1ccccc1",1.82,1.82,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},108.06,0,1,null,-4.8,{"$nulls":13},{"v":1.82,"d":"1.820"},{"v":1.82,"d":"1.820"},1.816,0]
[591,108.06875,"C6H8N2","Phenylhydrazine",null,12.233961428858514,null,null,"KEGG_Metacyc",null,null,"C02304",null,null,"PHENYLHYDRAZINE","100-63-0",8099,null,"HKOOXMFOFWEVGF-UHFFFAOYSA-N","NNc1ccccc1",1.36,-0.47,0.99,{"v":0,"d":"0.00"},1,1,0,0.019,108.07,2,2,null,5.3,{"$nulls":13},{"v":1.13,"d":"1.130"},{"v":1.36,"d":"1.360"},1.365,0]
[592,108.06875,"C6H8N2","Phenylenediamine",null,15.395011392698342,null,null,"KEGG_Metacyc",null,null,"C02454",null,null,"CPD-10835","25265-76-3",8092,null,"WZCQRUWWHSTZEM-UHFFFAOYSA-N","NC1=CC=C(N)C=C1",0.48,-1.98,1.26,{"v":0,"d":"0.00"},0,1,0,0.019,108.07,2,2,null,6.5,{"v":3,"d":"3.00"},{"$nulls":12},{"v":-0.67,"d":"-0.670"},{"v":0.27,"d":"0.270"},0.314,0]
[593,108.06875,"C6H8N2","1,2-Diaminobenzene",null,12.782588893496802,null,null,"KEGG_Metacyc",null,null,"C14402",null,null,"CPD-9107","95-54-5",34043,null,"GEYOCULIXLDCMW-UHFFFAOYSA-N","NC1=CC=CC=C1N",0.48,-0.91,0.95,{"v":0,"d":"0.00"},0,1,0,0.019,108.07,2,2,null,4.7,{"v":0.6,"d":"0.60"},{"$nulls":12},{"v":0.25,"d":"0.250"},{"v":0.31,"d":"0.310"},0.315,0]
[594,109.01975,"C2H7NO2S","Hypotaurine",null,13.682711046943519,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Taurine and hypotaurine metabolism","map00430","C00519",null,"HMDB00965","HYPOTAURINE","300-84-5",5839,281,"VVIUBCNYACGLLV-UHFFFAOYSA-N","NCCS(O)=O",-2.27,-2.27,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},2,0,0,0.018,109.02,2,3,null,9.6,{"$nulls":5},{"v":-0.4,"d":"-0.40"},{"$nulls":7},{"v":-2.27,"d":"-2.270"},{"v":-2.27,"d":"-2.270"},-2.351,0,null,"Central","TBR",{"$nulls":4},"Humancyc"]
[595,109.02896,"C6H5O2","Benzosemiquinone",null,8.171277447311917,null,null,"KEGG_Metacyc",null,null,"C02389",null,null,"BENZOSEMIQUINONE",{"$nulls":3},"XLHUBROMZOAQMV-UHFFFAOYSA-N","Oc1ccc([O-])cc1",1.37,1.37,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},0,1,0,0.009,109.03,1,2,null,-5.9,{"v":-5.9,"d":"-5.90"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":9.7,"d":"9.70"},{"v":11.6,"d":"11.60"},{"$nulls":6},{"v":1.37,"d":"1.370"},{"v":1.36,"d":"1.360"},1.283,0]
[596,109.02896,"C6H5O2","o-Benzosemiquinone",null,8.171277447311917,null,null,"KEGG",null,null,"C05060",{"$nulls":6},"KQFIBEWFMDGKRQ-UHFFFAOYSA-N","Oc1ccccc1[O-]",1.37,1.37,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},0,1,0,0.009,109.03,1,2,null,-6.3,{"v":-6.3,"d":"-6.30"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":9.3,"d":"9.30"},{"v":12.8,"d":"12.80"},{"$nulls":6},{"v":1.37,"d":"1.370"},{"v":1.36,"d":"1.360"},1.205,0]
[598,109.05276,"C6H7NO","2-Aminophenol",null,11.857225508233348,"TBR","Amino Acid Metabolism","KEGG_Metacyc","Tryptophan metabolism__Naphthalene and anthracene degradation","map00380","C01987",null,null,"2-AMINOPHENOL","95-55-6",1023,null,"CDAWCLOXVUBKRW-UHFFFAOYSA-N","Nc1ccccc1O",0.84,-0.19,0.91,{"v":0,"d":"0.00"},0,1,0,0.018,109.05,2,2,null,4.5,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":10.3,"d":"10.30"},{"$nulls":7},{"v":0.8,"d":"0.800"},{"v":0.84,"d":"0.840"},0.822,0,null,"Central","TBR"]
[597,109.05276,"C6H7NO","4-Hydroxyaniline",null,12.848660400923233,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","gamma-Hexachlorocyclohexane degradation__2,4-Dichlorobenzoate degradation","map00361","C02372",null,"HMDB01169","CPD-259","123-30-8",1856,6051,"PLIKAWJENQZMHA-UHFFFAOYSA-N","Nc1ccc(O)cc1",0.84,-0.92,0.99,{"v":0,"d":"0.00"},0,1,0,0.018,109.05,2,2,null,5.4,{"v":-6.3,"d":"-6.30"},{"$nulls":4},{"v":10.4,"d":"10.40"},{"$nulls":7},{"v":0.58,"d":"0.580"},{"v":0.84,"d":"0.840"},0.823,0,{"$nulls":7},"Humancyc"]
[599,109.05276,"C6H7NO","N-Hydroxyarylamine",null,10.489843273908251,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Naphthalene and anthracene degradation","map00626","C02720",null,null,"HYDROXYAMINOBENZENE","100-65-2",7299,null,"CKRZKMFTZCFYGB-UHFFFAOYSA-N","ONc1ccccc1",1.48,1.48,0.98,{"v":0,"d":"0.00"},1,1,0,0.018,109.05,2,2,null,5.2,{"v":-2.7,"d":"-2.70"},{"$nulls":4},{"v":15,"d":"15.00"},{"v":15.1,"d":"15.10"},{"$nulls":6},{"v":1.48,"d":"1.480"},{"v":1.48,"d":"1.480"},1.482,0]
[600,109.05276,"C6H7NO","m-Aminophenol",null,11.072384768621518,null,null,"KEGG",null,null,"C05058",{"$nulls":3},"591-27-5",10585,null,"CWLKGDAVCFYWJK-UHFFFAOYSA-N","Nc1cccc(O)c1",0.84,0.22,0.77,{"v":0,"d":"0.00"},0,1,0,0.018,109.05,2,2,null,4,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":9.8,"d":"9.80"},{"$nulls":7},{"v":0.83,"d":"0.830"},{"v":0.84,"d":"0.840"},{"v":0.78,"d":"0.780"},0]
[601,109.05276,"C6H7NO","&alpha;-picoline N-oxide",null,10.412540260658409,null,null,"Metacyc",{"$nulls":5},"CPD0-2012",{"$nulls":4},"CC1=CC=CC=[N+]1[O-]",-0.33,0.21,1.01,{"v":1,"d":"1.00"},0,1,0,{"v":0,"d":"0.000"},109.05,0,1,1,1.5,{"$nulls":4},{"v":1,"d":"1.00"},{"$nulls":8},{"v":0.21,"d":"0.210"},{"v":0.21,"d":"0.210"},0.213,0]
[602,109.05276,"C6H7NO","3-picoline N-oxide",null,10.558618693536337,null,null,"Metacyc",{"$nulls":5},"CPD0-2084",{"$nulls":3},"DMGGLIWGZFZLIY-UHFFFAOYSA-N","CC1=CC=C[N+]([O-])=C1",-0.34,0.01,1.01,{"v":1,"d":"1.00"},0,1,0,{"v":0,"d":"0.000"},109.05,0,1,1,1.3,{"$nulls":4},{"v":1,"d":"1.00"},{"$nulls":8},{"v":0.01,"d":"0.010"},{"v":0.01,"d":"0.010"},0.009,0]
[603,109.05276,"C6H7NO","4-picoline N-oxide",null,10.558618693536337,null,null,"Metacyc",{"$nulls":5},"CPD0-2085",{"$nulls":3},"IWYYIZOHWPCALJ-UHFFFAOYSA-N","CC1=CC=[N+]([O-])C=C1",-0.34,0.01,1.01,{"v":1,"d":"1.00"},0,1,0,{"v":0,"d":"0.000"},109.05,0,1,1,1.5,{"$nulls":4},{"v":1,"d":"1.00"},{"$nulls":8},{"v":0.01,"d":"0.010"},{"v":0.01,"d":"0.010"},0.009,0]
[604,{"v":109.064,"d":"109.06400"},"C5H7N3","Brunfelsamidine",null,22.647063860776306,null,null,"KEGG",null,null,"C10133",{"$nulls":3},"97744-98-4",null,null,"XVEVWOAHSYZRQE-UHFFFAOYSA-N","NC(N)=C1C=CN=C1",-1.04,-4.68,1.65,{"v":0,"d":"0.00"},0,0,0,0.018,109.06,2,3,null,7.1,{"v":3.8,"d":"3.80"},{"v":-3.5,"d":"-3.50"},{"$nulls":11},{"v":-2.63,"d":"-2.630"},{"v":-1.21,"d":"-1.210"},-1.047,0]
[605,{"v":109.064,"d":"109.06400"},"C5H7N3","Dap",null,13.755446800163849,null,null,"Metacyc",{"$nulls":5},"DAP",{"$nulls":3},"VHNQIURBCCNWDN-UHFFFAOYSA-O","NC1=CC=CC(N)=N1",0.57,-1.71,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,1,0,0.018,109.06,2,3,null,8.7,{"$nulls":13},{"v":-1.68,"d":"-1.680"},{"v":-0.97,"d":"-0.970"},0.105,0]
[606,109.08915,"C7H11N","Cyclohexyl isocyanide",null,10.658580484383279,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","map00930","C11520",null,null,"CYCLOHEXYL-ISOCYANIDE","931-53-3",4016,null,"XYZMOVWWVXBHDP-UHFFFAOYSA-N","[C-]#[N+]C1CCCCC1",-0.16,-0.16,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},109.09,0,0,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":16.2,"d":"16.20"},{"$nulls":7},{"v":-0.16,"d":"-0.160"},{"v":-0.16,"d":"-0.160"},-0.159,0]
[607,{"v":109.9003,"d":"109.90030"},"Cl2Ca","Calcium chloride anhydrous",null,9.886377700462091,null,null,"KEGG_Metacyc",null,null,"C08130",null,null,"CPD0-1589","10043-52-4",3312,null,"UXVMQQNJUSDDNG-UHFFFAOYSA-L","[Cl-].[Cl-].[Ca++]",0.61,0.83,{"v":1,"d":"1.00"},{"v":2,"d":"2.00"},0,0,0,{"v":0,"d":"0.000"},109.9,0,0,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":-7,"d":"-7.00"},{"$nulls":7},{"v":0.83,"d":"0.830"},{"v":0.83,"d":"0.830"},0.833,0]
[608,109.96347,"C2H6Se","Dimethyl selenide",null,8.18676810131463,null,null,"KEGG_Metacyc",null,null,"C02535",null,null,"CPD-12005","593-79-3",null,null,"RVIXKDRPFPUUOO-UHFFFAOYSA-N","C[Se]C",0.63,0.63,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},109.96,0,0,{"$nulls":15},{"v":0.63,"d":"0.630"},{"v":0.63,"d":"0.630"},0.633,0]
[609,109.96901,"C3H4Cl2","trans-1,3-Dichloropropene",null,7.599211205642029,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","3-Chloroacrylic acid degradation","map00641","C06609",null,null,"CPD-9112","10061-02-6",18624,null,"UOORRWUZONOOLO-OWOJBTEDSA-N","ClCC=CCl",1.88,1.88,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},109.97,0,0,{"$nulls":15},{"v":1.88,"d":"1.880"},{"v":1.88,"d":"1.880"},1.884,0,null,null,"TBR"]
[610,109.96901,"C3H4Cl2","cis-1,3-Dichloropropene",null,7.599211205642029,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG","3-Chloroacrylic acid degradation","map00641","C06610",{"$nulls":3},"10061-01-5",18809,null,"UOORRWUZONOOLO-UPHRSURJSA-N","ClCC=CCl",1.88,1.88,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},109.97,0,0,{"$nulls":15},{"v":1.88,"d":"1.880"},{"v":1.88,"d":"1.880"},1.884,0,null,null,"TBR"]
[611,{"v":109.9769,"d":"109.97690"},"CH3O4P","phosphonoformaldehyde",null,11.614533447636106,null,null,"KEGG_Metacyc",null,null,"C17943",null,null,"CPD-11736",{"$nulls":3},"DEBRGDVXKPMWQZ-UHFFFAOYSA-N","OP(O)(=O)C=O",-1.83,-3.57,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},1,0,0,0.018,109.98,2,4,null,-8.8,{"$nulls":5},{"v":0.8,"d":"0.80"},{"v":6,"d":"6.00"},{"$nulls":6},{"v":-3.83,"d":"-3.830"},{"v":-5.05,"d":"-5.050"},-5.936,0]
[612,110.00376,"C2H6O3S","ethanesulfonate",null,10.37909145699962,null,null,"Metacyc",{"$nulls":5},"CPD-10434",{"$nulls":3},"CCIVGXIOQKPBKL-UHFFFAOYSA-M","CCS(O)(=O)=O",-0.74,-2.83,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},1,0,0,0.009,110,1,3,{"$nulls":7},{"v":-1.3,"d":"-1.30"},{"$nulls":7},{"v":-2.83,"d":"-2.830"},{"v":-2.83,"d":"-2.830"},-2.828,0]
[613,110.00376,"C2H6O3S","methylmethanesulfonate",null,8.62347405641484,null,null,"Metacyc",{"$nulls":5},"CPD-7038",null,25255,null,"MBABOKRGFJTBAE-UHFFFAOYSA-N","COS(C)(=O)=O",-0.48,-0.58,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},110,0,2,{"$nulls":15},{"v":-0.58,"d":"-0.580"},{"v":-0.58,"d":"-0.580"},-0.582,0]
[614,110.01328,"C2H7O3P","ethylphosphonate",null,10.686255452779879,null,null,"Metacyc",{"$nulls":5},"CPD0-1075",{"$nulls":3},"GATNOFPXSDHULC-UHFFFAOYSA-N","CCP(O)(O)=O",-1.08,-2.43,{"v":0,"d":"0.00"},0.98,1,0,0,0.018,110.01,2,3,{"$nulls":7},{"v":1.8,"d":"1.80"},{"v":8.3,"d":"8.30"},{"$nulls":6},{"v":-3.12,"d":"-3.120"},{"v":-3.19,"d":"-3.190"},-3.908,0]
[615,110.01346,"C3H7ClO2","3-choro-1,2-propanediol",null,9.29834142555952,null,null,"Metacyc",{"$nulls":5},"CPD0-1953",{"$nulls":4},"OCC(O)CCl",-0.53,-0.48,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,0.018,110.01,2,2,null,-3,{"v":-3.4,"d":"-3.40"},{"$nulls":4},{"v":13.6,"d":"13.60"},{"v":15.6,"d":"15.60"},{"$nulls":6},{"v":-0.48,"d":"-0.480"},{"v":-0.48,"d":"-0.480"},-0.484,0]
[616,110.01902,"C6H6S","thiophenol",null,7.928774980309372,null,null,"Metacyc",{"$nulls":5},"CPD-8132",{"$nulls":3},"RMVRSNDYEFQCLF-UHFFFAOYSA-M","SC1=CC=CC=C1",2.13,2.07,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.009,110.02,1,0,{"$nulls":7},{"v":6.6,"d":"6.60"},{"$nulls":7},{"v":2.04,"d":"2.040"},{"v":1.32,"d":"1.320"},0.686,0]
[617,110.03678,"C6H6O2","p-Benzenediol",null,8.592347521128973,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Tyrosine metabolism__gamma-Hexachlorocyclohexane degradation__Bisphenol A degradation__2,4-Dichlorobenzoate degradation__Riboflavin metabolism","map00350","C00530",null,"HMDB02434","HYDROQUINONE","123-31-9",5793,6681,"QIGBRXMKCJKVMJ-UHFFFAOYSA-N","Oc1ccc(O)cc1",1.37,1.37,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.018,110.04,2,2,null,-5.9,{"v":-5.9,"d":"-5.90"},{"$nulls":4},{"v":9.7,"d":"9.70"},{"v":11.6,"d":"11.60"},{"$nulls":6},{"v":1.37,"d":"1.370"},{"v":1.36,"d":"1.360"},1.283,0,null,"Central","TBR",{"$nulls":5},"Ecocyc"]
[618,110.03678,"C6H6O2","Catechol",null,8.592347521128973,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Benzoate degradation via hydroxylation__Fluorobenzoate degradation__Naphthalene and anthracene degradation__Fluorene degradation__Carbazole degradation__Benzoate degradation via CoA ligation","map00362","C00090",null,"HMDB00957","CATECHOL","120-80-9",3467,282,"YCIMNLLNPGFGHC-UHFFFAOYSA-N","Oc1ccccc1O",1.37,1.37,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.018,110.04,2,2,null,-6.3,{"v":-6.3,"d":"-6.30"},{"$nulls":4},{"v":9.3,"d":"9.30"},{"v":12.8,"d":"12.80"},{"$nulls":6},{"v":1.37,"d":"1.370"},{"v":1.36,"d":"1.360"},1.205,0,null,null,"TBR",null,null,"Leishcyc",null,"Humancyc"]
[619,110.03678,"C6H6O2","Resorcinol",null,8.592347521128973,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","gamma-Hexachlorocyclohexane degradation","map00361","C01751",null,null,"CPD-623","108-46-3",8812,null,"GHMLBKRAJCXXBS-UHFFFAOYSA-N","Oc1cccc(O)c1",1.37,1.37,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.018,110.04,2,2,null,-6,-6,{"$nulls":4},8.9,11,{"$nulls":6},{"v":1.37,"d":"1.370"},{"v":1.35,"d":"1.350"},1.021,0]
[620,110.03678,"C6H6O2","[FA (6:0/2:0)] 2,4-hexadienedial",null,8.056982528254904,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000011",{"$nulls":5},"NDCAAPXLWRAESY-ZPUQHVIOSA-N","C(=C/C=O)\\C=C\\C=O",0.17,0.17,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},110.0367794,0,2,null,-4.116675246,{"v":-6.462222694,"d":"-6.46"},{"$nulls":12},0.169,0.169,0.169,0]
[621,110.03678,"C6H6O2","5-Methyl-2-furaldehyde",null,7.9482783164143305,null,null,"KEGG",null,null,"C11115",{"$nulls":3},"620-02-0",null,null,"OUDFNZMQXZILJD-UHFFFAOYSA-N","Cc1ccc(C=O)o1",0.95,0.95,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},110.04,0,1,null,-3.7,{"v":-9.4,"d":"-9.40"},{"$nulls":12},{"v":0.95,"d":"0.950"},{"v":0.95,"d":"0.950"},0.946,0]
[622,110.04801,"C5H6N2O","Imidazole-4-acetaldehyde",null,11.993090550725034,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Histidine metabolism","map00340","C05130",null,"HMDB03905","IMIDAZOLE_ACETALDEHYDE","645-14-7",5874,null,"MQSRGWNVEZRLDK-UHFFFAOYSA-N","O=CCC1=CN=CN1",-0.75,-1.34,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},2,1,0,0.009,110.05,1,2,null,6.7,{"v":-7.3,"d":"-7.30"},{"$nulls":4},{"v":12.7,"d":"12.70"},{"v":15.3,"d":"15.30"},{"$nulls":6},{"v":-1.27,"d":"-1.270"},{"v":-0.8,"d":"-0.800"},-0.748,0,null,"Central","TBR"]
[623,110.04801,"C5H6N2O","N-Acetylimidazole",null,9.28573031106338,null,null,"KEGG_Metacyc",null,null,"C02560",null,null,"CPD-434","2466-76-4",7204,null,"VIHYIVKEECZGOU-UHFFFAOYSA-N","CC(=O)n1ccnc1",-0.83,-0.89,0.19,{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},110.05,0,2,null,2.9,{"v":-5,"d":"-5.00"},{"$nulls":4},{"v":19.8,"d":"19.80"},{"$nulls":7},{"v":-0.83,"d":"-0.830"},{"v":-0.83,"d":"-0.830"},-0.825,0]
[624,110.07316,"C7H10O","[FA (7:2)] 2,4-heptadienal",null,7.474391925541084,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000024",{"$nulls":5},"SATICYYAWWYRAM-VNKDHWASSA-N","CC/C=C/C=C/C=O",1.73,1.73,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},110.0731649,0,1,null,-4.135693982,{"$nulls":13},1.733,1.733,1.733,0]
[625,110.07316,"C7H10O","[FA (7:2)] 4,6-heptadienal",null,7.48923846637144,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000025",{"$nulls":5},"LRXHBCFIMDSOLD-ONEGZZNKSA-N","C=C/C=C/CCC=O",1.43,1.43,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},110.0731649,0,1,null,-6.951249375,{"$nulls":5},15.59469481,{"$nulls":7},1.431,1.431,1.431,0]
[626,110.99901,"CH5NO3S","aminomethanesulfonate",null,14.74874798532038,null,null,"Metacyc",{"$nulls":5},"CPD-10559",{"$nulls":3},"OBESRABRARNZJB-UHFFFAOYSA-M","NCS(O)(=O)=O",-2.35,-2.89,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},1,0,0,0.018,111,2,4,null,7.4,{"$nulls":5},{"v":-3.7,"d":"-3.70"},{"$nulls":7},{"v":-2.9,"d":"-2.900"},{"v":-3.17,"d":"-3.170"},-3.913,0]
[627,111.00853,"CH6NO3P","AMPA",null,15.657472183765329,null,null,"KEGG_Metacyc",null,null,"C11033",null,null,"CPD0-1074","1066-51-9",2358,null,"MGRVRXRGTBOSHW-UHFFFAOYSA-N","NCP(O)(O)=O",-2.75,-2.75,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},1,0,0,0.027,111.01,3,4,null,9.9,{"$nulls":5},{"v":-0.2,"d":"-0.20"},{"v":7,"d":"7.00"},{"$nulls":6},{"v":-2.7,"d":"-2.700"},{"v":-2.2,"d":"-2.200"},-2.143,0]
[628,111.03203,"C5H5NO2","Pyrrole-2-carboxylate",null,8.93902182598289,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism","map00330","C05942",null,"HMDB04230","PYRROLE-2-CARBOXYLATE","634-97-9",8684,3787,"WRHZVMBBRYBTKZ-UHFFFAOYSA-N","OC(=O)C1=CC=CN1",0.63,0.38,{"v":0,"d":"0.00"},0.43,1,1,0,0.018,111.03,2,2,{"$nulls":7},{"v":3.6,"d":"3.60"},{"v":17.2,"d":"17.20"},{"$nulls":6},{"v":-1.25,"d":"-1.250"},{"v":-2.71,"d":"-2.710"},-2.893,0,null,"Central","TBR"]
[629,111.03203,"C5H5NO2","2,5-Dihydroxypyridine",null,9.541846837436953,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Nicotinate and nicotinamide metabolism","map00760","C01059",null,null,"2-5-DIHYDROXYPYRIDINE","5154-01-08",937,null,"CHGPEDOMXOLANF-UHFFFAOYSA-N","OC1=CNC(=O)C=C1",-0.38,-0.38,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.018,111.03,2,2,null,-4,{"v":-4,"d":"-4.00"},{"$nulls":4},{"v":10.9,"d":"10.90"},{"v":12.7,"d":"12.70"},{"$nulls":6},{"v":-0.38,"d":"-0.380"},{"v":-0.38,"d":"-0.380"},-0.387,0,null,null,"TBR"]
[630,111.03203,"C5H5NO2","2,6-Dihydroxypyridine",null,9.231021792556774,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Nicotinate and nicotinamide metabolism","map00760","C03056",null,null,"CPD-123","626-06-2",953,null,"WLFXSECCHULRRO-UHFFFAOYSA-N","OC1=CC=CC(=O)N1",0.15,0.15,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.018,111.03,2,2,null,-5.1,{"v":-6.9,"d":"-6.90"},{"$nulls":4},{"v":8.2,"d":"8.20"},{"v":9.8,"d":"9.80"},{"$nulls":6},{"v":0.15,"d":"0.150"},{"v":0.09,"d":"0.090"},-0.762,0,null,null,"TBR"]
[631,111.03203,"C5H5NO2","3,4-Dihydroxypyridine",null,9.770664285171161,null,null,"KEGG_Metacyc","mimosine biosynthesis",null,"C02932",null,null,"DIHYDROXYPIRIDIN-CPD","10182-48-6",1389,null,"ZCUUVWCJGRQCMZ-UHFFFAOYSA-N","OC1=CNC=CC1=O",0.03,0.01,0.21,{"v":0,"d":"0.00"},0,1,0,0.018,111.03,2,3,null,2.9,{"v":-5.9,"d":"-5.90"},{"v":-6.3,"d":"-6.30"},{"$nulls":3},{"v":7.8,"d":"7.80"},{"v":12.3,"d":"12.30"},{"$nulls":6},{"v":-4.26,"d":"-4.260"},{"v":-4.26,"d":"-4.260"},-4.255,0]
[632,111.03203,"C5H5NO2","3-hydroxy-4h-pyrid-4-one",null,9.770664285171161,null,null,"KEGG_Metacyc",null,null,"C03927",null,null,"3-HYDROXY-4H-PYRID-4-ONE",null,28630,null,null,"OC1=CNC=CC1=O",0.68,0.01,0.21,{"v":0,"d":"0.00"},0,1,0,0.018,111.03,2,3,null,2.9,{"v":-5.9,"d":"-5.90"},{"v":-6.3,"d":"-6.30"},{"$nulls":3},{"v":7.8,"d":"7.80"},{"v":12.3,"d":"12.30"},{"$nulls":6},{"v":-4.26,"d":"-4.260"},{"v":-4.26,"d":"-4.260"},-4.255,0]
[633,111.03203,"C5H5NO2","N-methylmaleimide",null,8.665599022743347,null,null,"Metacyc",{"$nulls":5},"CPD-28",{"$nulls":3},"SEEYREPSKCQBBF-UHFFFAOYSA-N","CN1C(=O)C=CC1=O",-0.41,-0.41,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},111.03,0,2,null,-4.5,{"$nulls":13},{"v":-0.41,"d":"-0.410"},{"v":-0.41,"d":"-0.410"},-0.412,0]
[634,111.03203,"C5H5NO2","hydroxypyridine N-oxide",null,11.874472045197107,null,null,"Metacyc",{"$nulls":5},"HYDROXYPYRIDINE-N-OXIDE",{"$nulls":3},"UUOCOSWXLKRDRD-UHFFFAOYSA-N","OC1=CC=C[N+]([O-])=C1",-1.1,-0.81,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},0,1,0,0.009,111.03,1,2,1,0.5,{"v":-5.7,"d":"-5.70"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":8,"d":"8.00"},{"$nulls":7},{"v":-0.81,"d":"-0.810"},{"v":-0.9,"d":"-0.900"},-1.737,0]
[635,111.04326,"C4H5N3O","Cytosine",null,12.434803662373213,"TBR","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism","map00240","C00380",null,"HMDB00630","CYTOSINE","71-30-7",4072,283,"OPTASPLRGRRNAP-UHFFFAOYSA-N","NC1=CC=NC(=O)N1",-1.15,-1.63,0.68,{"v":0,"d":"0.00"},0,1,0,0.018,111.04,2,3,null,3.8,{"v":1.3,"d":"1.30"},{"$nulls":4},{"v":9.8,"d":"9.80"},{"$nulls":7},{"v":-1.16,"d":"-1.160"},{"v":-1.15,"d":"-1.150"},-1.201,0,null,"Central","TBR","Pbcyc","PfApicyc","Leishcyc","Yeastcyc","Humancyc","Ecocyc"]
[636,111.04843,"C6H6FN","2-Fluoroaniline",null,8.401355969326618,null,null,"KEGG",null,null,"C11010",{"$nulls":3},"348-54-9",1095,null,"FTZQXOJYPFINKJ-UHFFFAOYSA-N","Nc1ccccc1F",1.29,1.25,0.08,{"v":0,"d":"0.00"},0,1,0,0.009,111.05,1,1,null,2.4,{"$nulls":5},{"v":19.3,"d":"19.30"},{"$nulls":7},{"v":1.29,"d":"1.290"},{"v":1.29,"d":"1.290"},1.287,0]
[637,111.04843,"C6H6FN","3-Fluoroaniline",null,8.931654655674905,null,null,"KEGG",null,null,"C11013",{"$nulls":3},"372-19-0",1503,null,"QZVQQUVWFIZUBQ-UHFFFAOYSA-N","C1=CC(=CC(=C1)F)N",1.29,1.11,0.34,{"v":0,"d":"0.00"},0,1,0,0.009,111.0484274,1,1,null,3.219211332,{"$nulls":13},1.285,1.287,1.287,0]
[638,111.04843,"C6H6FN","4-Fluoroaniline",null,9.799663218838758,null,null,"KEGG",null,null,"C11014",{"$nulls":3},"371-40-4",1827,null,"KRZCOLNOCZKSDF-UHFFFAOYSA-N","Nc1ccc(F)cc1",1.29,0.81,0.67,{"v":0,"d":"0.00"},0,1,0,0.009,111.05,1,1,null,3.8,{"$nulls":13},{"v":1.28,"d":"1.280"},{"v":1.29,"d":"1.290"},1.287,0]
[639,111.07965,"C5H9N3","1H-Imidazole-4-ethanamine",null,24.73669239523544,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Histidine metabolism","map00340","C00388",null,"HMDB00870","HISTAMINE","51-45-6",817,68,"NTYJJOPFIAHURM-UHFFFAOYSA-N","NCCC1=CNC=N1",-0.7,-4.78,{"v":2,"d":"2.00"},{"v":0,"d":"0.00"},2,1,0,0.018,111.08,2,2,null,9.6,{"v":6.2,"d":"6.20"},{"$nulls":4},{"v":14.5,"d":"14.50"},{"$nulls":7},{"v":-4.32,"d":"-4.320"},{"v":-2.85,"d":"-2.850"},-1.378,0,null,"Central","TBR",{"$nulls":4},"Humancyc"]
[640,111.94827,"C2H2OCl2","1,1-Dichloroethylene epoxide",null,7.946694875865332,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Metabolism of xenobiotics by cytochrome P450","map00980","C14857",{"$nulls":3},"68226-83-5",null,null,"DPVAHOUXGQHEOI-UHFFFAOYSA-N","ClC1(Cl)CO1",1.21,1.21,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},111.95,0,1,null,-4.4,{"$nulls":13},{"v":1.22,"d":"1.220"},{"v":1.22,"d":"1.220"},1.215,0]
[641,111.94827,"C2H2OCl2","2,2-Dichloroacetaldehyde",null,7.968274994346085,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Metabolism of xenobiotics by cytochrome P450","map00980","C14858",{"$nulls":3},"79-02-7",null,null,"NWQWQKUXRJYXFH-UHFFFAOYSA-N","C(=O)C(Cl)Cl",{"v":0.9,"d":"0.90"},{"v":0.9,"d":"0.90"},{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},111.9482701,0,1,null,-7.660530044,{"$nulls":5},9.718905334,{"$nulls":7},{"v":0.9,"d":"0.900"},0.897,0.824,0]
[642,111.94827,"C2H2OCl2","Chloroacetyl chloride",null,7.9884028503025455,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Metabolism of xenobiotics by cytochrome P450","map00980","C14859",{"$nulls":3},"79-04-9",null,null,"VGCXGMAHQTYDJK-UHFFFAOYSA-N","C(C(=O)Cl)Cl",0.85,0.85,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},111.9482701,0,1,null,-9.428350635,{"$nulls":5},16.74523566,{"$nulls":7},0.847,0.847,0.847,0]
[643,111.98303,"CH4O4S","Monomethyl sulfate",null,10.386261226143374,null,null,"KEGG_Metacyc",null,null,"C02704",null,null,"CPD-545","75-93-4",6982,null,"JZMJDSHXVKJFKW-UHFFFAOYSA-N","COS(O)(=O)=O",-0.46,-2.84,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},1,0,0,0.009,111.98,1,3,{"$nulls":7},{"v":-2.4,"d":"-2.40"},{"$nulls":7},{"v":-2.84,"d":"-2.840"},{"v":-2.84,"d":"-2.840"},{"v":-2.84,"d":"-2.840"},0]
[644,111.98303,"CH4O4S","2-hydroxymethanesulfonate",null,11.928999118816483,null,null,"Metacyc",{"$nulls":5},"CPD-10560",{"$nulls":3},"DETXZQGDWUJKMO-UHFFFAOYSA-N","OCS(O)(=O)=O",-1.42,-3.92,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},1,0,0,0.018,111.98,2,4,null,-4.4,{"$nulls":5},{"v":-1.9,"d":"-1.90"},{"v":12.9,"d":"12.90"},{"$nulls":6},{"v":-3.92,"d":"-3.920"},{"v":-3.92,"d":"-3.920"},-3.918,0]
[645,111.99255,"CH5O4P","Hydroxymethylphosphonate",null,12.341412140980283,null,"Amino Acid Metabolism","KEGG_Metacyc","Aminophosphonate metabolism","map00440","C06455",null,null,"CPD-11729",{"$nulls":3},"GTTBQSNGUYHPNK-UHFFFAOYSA-N","OCP(O)(O)=O",-1.62,-3.54,{"v":0,"d":"0.00"},0.99,1,0,0,0.027,111.99,3,4,null,-3.7,{"$nulls":5},{"v":1.4,"d":"1.40"},{"v":7.9,"d":"7.90"},{"v":14.8,"d":"14.80"},{"$nulls":5},{"v":-3.92,"d":"-3.920"},{"v":-4.04,"d":"-4.040"},-5.025,0,null,"Central"]
[646,111.99255,"CH5O4P","methylphosphate",null,13.197511732304774,null,null,"Metacyc",{"$nulls":5},"CPD-10815",{"$nulls":4},"COP(O)(O)=O",-0.9,-2.25,{"v":0,"d":"0.00"},0.98,1,0,1,0.018,111.99,2,3,{"$nulls":7},{"v":1.8,"d":"1.80"},{"v":6.8,"d":"6.80"},{"$nulls":6},{"v":-3.02,"d":"-3.020"},{"v":-3.67,"d":"-3.670"},-4.972,0]
[647,112.00798,"C6H5Cl","Chlorobenzene",null,7.446960274395163,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","gamma-Hexachlorocyclohexane degradation__Naphthalene and anthracene degradation","map00361","C06990",null,null,"CHLOROBENZENE","108-90-7",3623,null,"MVPPADPHJFYWMZ-UHFFFAOYSA-N","Clc1ccccc1",2.58,2.58,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},112.01,0,0,{"$nulls":15},{"v":2.58,"d":"2.580"},{"v":2.58,"d":"2.580"},2.577,0]
[648,112.01605,"C5H4O3","2-Furoate",null,8.621560438450905,null,null,"KEGG_Metacyc_HMDB",null,null,"C01546",null,"HMDB00617","2-FUROATE","88-14-2",1101,2266,"SMNDYUVBFMFKNZ-UHFFFAOYSA-N","OC(=O)C1=CC=CO1",0.69,0.16,{"v":0,"d":"0.00"},0.71,1,1,0,0.009,112.02,1,2,null,-4.6,{"$nulls":5},{"v":3.1,"d":"3.10"},{"$nulls":7},{"v":-1.66,"d":"-1.660"},{"v":-2.77,"d":"-2.770"},-2.836,0]
[649,112.01605,"C5H4O3","2-oxopenta-3,4-dienoate",null,8.477131797184164,null,null,"Metacyc","hypoglycin biosynthesis",{"$nulls":4},"CPD-9734",{"$nulls":3},"BHAKTUBFIPSXEW-UHFFFAOYSA-M","OC(=O)C(=O)C=C=C",1.21,0.19,{"v":0,"d":"0.00"},0.86,2,0,0,0.009,112.02,1,3,null,-10,{"$nulls":5},{"v":2.7,"d":"2.70"},{"$nulls":7},{"v":-1.67,"d":"-1.670"},{"v":-2.44,"d":"-2.440"},{"v":-2.47,"d":"-2.470"},0]
[650,112.01605,"C5H4O3","itaconic anhydride",null,8.278280075486363,null,null,"Metacyc",{"$nulls":5},"ITACONIC-ANHYDRIDE",{"$nulls":3},"OFNISBHGPNMTMS-UHFFFAOYSA-N","C=C1CC(=O)OC1=O",0.68,0.42,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},112.02,0,2,null,-6.9,{"v":-10,"d":"-10.00"},{"$nulls":4},{"v":17.7,"d":"17.70"},{"$nulls":7},{"v":0.42,"d":"0.420"},{"v":0.42,"d":"0.420"},{"v":0.42,"d":"0.420"},0]
[651,112.01605,"C5H4O3","3-Furoicacid",null,8.392574102981062,null,null,"HMDB",{"$nulls":4},"HMDB00444",{"$nulls":3},5433,"IHCCAYCGZOLTEU-UHFFFAOYSA-N","OC(=O)C1=COC=C1",0.77,0.71,{"v":0,"d":"0.00"},0.13,1,1,0,0.009,112.02,1,2,null,-4.5,{"$nulls":5},{"v":4.3,"d":"4.30"},{"$nulls":7},{"v":-0.44,"d":"-0.440"},{"v":-2.18,"d":"-2.180"},-2.729,0]
[652,112.02728,"C4H4N2O2","Uracil",7.92,9.842555785812262,"Trypanocyc_TBR","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism__beta-Alanine metabolism__Pantothenate and CoA biosynthesis","map00240","C00106",null,"HMDB00300","URACIL","66-22-8",9882,258,"ISAKRJDGNUQOIC-UHFFFAOYSA-N","O=C1NC=CC(=O)N1",-0.86,-0.86,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.018,112.03,2,2,null,-5.5,{"$nulls":5},{"v":9.8,"d":"9.80"},{"v":13.8,"d":"13.80"},{"$nulls":6},{"v":-0.86,"d":"-0.860"},{"v":-0.86,"d":"-0.860"},-0.923,0,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc","Leishcyc","Yeastcyc","Humancyc","Ecocyc"]
[653,112.03244,"C6H5FO","4-Fluorophenol",null,8.033525702864491,null,null,"KEGG",null,null,"C16485",{"$nulls":3},"371-41-5",null,null,"RHMPLDJJXGPMEX-UHFFFAOYSA-N","C1=CC(=CC=C1O)F",1.81,1.81,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.009,112.032443,1,1,null,-6.224333914,{"$nulls":5},9.2350269,{"$nulls":7},1.812,1.806,1.615,0]
[654,112.03851,"C3H4N4O","5-azacytosine",null,10.281052268496897,null,null,"Metacyc",{"$nulls":5},"CPD-9334",{"$nulls":3},"MFEFTTYGMZOIKO-UHFFFAOYSA-N","NC1=NC(=O)NC=N1",-0.33,-1.51,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.018,112.04,2,4,null,0.4,{"v":-4.7,"d":"-4.70"},{"$nulls":4},{"v":10.4,"d":"10.40"},{"$nulls":7},{"v":-1.51,"d":"-1.510"},{"v":-1.51,"d":"-1.510"},-1.522,0]
[655,112.05243,"C6H8O2","sorbate",null,7.978536903562031,null,"Lipids: Fatty Acyls","Metacyc_Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030100",null,"CPD-3624","110-44-1",36550,null,"WSWCOQWTEOXDQX-MQQKCMAXSA-N","CC=CC=CC(O)=O",1.47,1.43,{"v":0,"d":"0.00"},0.03,2,0,0,0.009,112.05,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":0.83,"d":"0.830"},{"v":-0.92,"d":"-0.920"},-1.954,0]
[656,112.05243,"C6H8O2","trans-1,2-Dihydrobenzene-1,2-diol",null,9.439791936027792,null,null,"KEGG_Metacyc",null,null,"C04221",null,null,"CPD-289",null,10702,null,"YDRSQRPHLBEPTP-PHDIDXHHSA-N","C1=CC(C(C=C1)O)O",-0.21,-0.21,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.018,112.0524295,2,2,null,-3.337706777,{"v":-3.337706777,"d":"-3.34"},{"$nulls":4},{"v":13.46690147,"d":"13.47"},{"v":14.90693435,"d":"14.91"},{"$nulls":6},-0.206,-0.206,-0.206,0,{"$nulls":7},"Humancyc"]
[657,112.05243,"C6H8O2","Cyclohexane-1,3-dione",null,8.106109423355123,null,null,"KEGG_Metacyc",null,null,"C01066",null,null,"CYCLOHEXANE-13-DIONE","504-02-9",4010,null,"HJSLFCCWAKVHIW-UHFFFAOYSA-N","O=C1CCCC(=O)C1",0.82,0.82,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},112.05,0,2,null,-7.2,-8.2,{"$nulls":4},8.7,{"$nulls":7},{"v":0.82,"d":"0.820"},{"v":0.8,"d":"0.800"},0.341,0]
[658,112.05243,"C6H8O2","cis-1,2-Dihydrobenzene-1,2-diol",null,9.439791936027792,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Naphthalene and anthracene degradation","map00626","C04091",null,null,"CPD-288",null,10457,null,"YDRSQRPHLBEPTP-OLQVQODUSA-N","O[C@H]1C=CC=C[C@H]1O",-0.21,-0.21,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.018,112.05,2,2,null,-3.3,-3.3,{"$nulls":4},13.5,14.9,{"$nulls":6},{"v":-0.21,"d":"-0.210"},{"v":-0.21,"d":"-0.210"},-0.206,0]
[659,112.05243,"C6H8O2","Cyclohexan-1,2-dione",null,7.899257605291181,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","map00930","C06105",null,null,"CPD0-1349","765-87-7",4008,null,"OILAIQUEIWYQPH-UHFFFAOYSA-N","O=C1CCCCC1=O",1.33,1.33,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},112.05,0,2,null,-8.5,{"$nulls":5},{"v":16.9,"d":"16.90"},{"$nulls":7},{"v":1.33,"d":"1.330"},{"v":1.33,"d":"1.330"},1.333,0]
[660,112.05243,"C6H8O2","[FA (5:1)] 2-(2-cyclopentenyl)-ethanoic acid",null,5,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030187",{"$nulls":36},0]
[661,112.05243,"C6H8O2","[FA (6:2)] 3,5-hexadienoic acid",null,7.999442501582802,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030451",{"$nulls":5},"KRMCNXUYEWISGE-ONEGZZNKSA-N","C=C/C=C/CC(=O)O",1.14,1.12,{"v":0,"d":"0.00"},0.05,3,0,0,0.009,112.0524295,1,2,{"$nulls":7},4.823964608,{"$nulls":7},0.386,-1.386,-2.296,0]
[662,112.05243,"C6H8O2","[FA (6:0)] 3-hexynoic acid",null,7.911109182480877,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030498",{"$nulls":5},"JHBKYZNFFMIFDA-UHFFFAOYSA-N","CCC#CCC(=O)O",{"v":1.4,"d":"1.40"},1.33,{"v":0,"d":"0.00"},0.15,3,0,0,0.009,112.0524295,1,2,{"$nulls":7},4.257370475,{"$nulls":7},0.131,-1.598,-2.108,0]
[663,112.05243,"C6H8O2","[FA (6:0)] 4-hexynoic acid",null,5,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030499",{"$nulls":5},"VTZDPQGGOUEESD-UHFFFAOYSA-N",{"$nulls":30},0]
[664,112.05243,"C6H8O2","[FA (6:0)] 5-hexynoic acid",null,8.096868873301016,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030500",{"$nulls":5},"VPFMEXRVUOPYRG-UHFFFAOYSA-N","C#CCCCC(=O)O",0.92,0.88,{"v":0,"d":"0.00"},0.08,3,0,0,0.009,112.0524295,1,2,{"$nulls":7},{"v":4.542527029,"d":"4.54"},{"$nulls":7},-0.081,-1.853,{"v":-2.56,"d":"-2.560"},0]
[665,112.05243,"C6H8O2","[FA (6:1/2:0)] 2-hexenedial",null,7.953033577485031,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000009",{"$nulls":5},"LNRGVCBUONGIKW-HNQUOIGGSA-N","C(CC=O)/C=C/C=O",0.17,0.17,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},112.0524295,0,2,null,-4.254194196,{"v":-7.073835682,"d":"-7.07"},{"$nulls":4},{"v":15.25033773,"d":"15.25"},{"$nulls":7},0.171,0.171,0.171,0]
[666,112.05243,"C6H8O2","[FA (6:1/2:0)] 3-hexenedial",null,8.100200294375899,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000010",{"$nulls":5},"ZDJQEPWXARFGAE-OWOJBTEDSA-N","C(/C=C/CC=O)C=O",-0.19,-0.19,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},112.0524295,0,2,null,-6.734993988,-7.337083495,{"$nulls":4},15.76813326,18.83530931,{"$nulls":6},-0.188,-0.188,-0.188,0]
[667,112.05243,"C6H8O2","[FA hydroxy(6:2)] 6-hydroxy-2,4-hexadienal",null,8.48624015413086,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000017",{"$nulls":5},"PCYZGEHNECVSCF-ZPUQHVIOSA-N","C(/C=C/C=C/C=O)O",0.01,0.01,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,0.009,112.0524295,1,2,null,-2.271214933,{"v":-4.213295498,"d":"-4.21"},{"$nulls":4},{"v":16.20618442,"d":"16.21"},{"$nulls":7},0.007,0.007,0.007,0]
[668,112.05243,"C6H8O2","Arene diol",null,9.439791936027792,null,null,"KEGG",null,null,"C01666",{"$nulls":7},"O[C@@H]1C=CC=C[C@H]1O",-0.21,-0.21,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.018,112.05,2,2,null,-3.3,{"v":-3.3,"d":"-3.30"},{"$nulls":4},{"v":13.5,"d":"13.50"},{"v":14.9,"d":"14.90"},{"$nulls":6},{"v":-0.21,"d":"-0.210"},{"v":-0.21,"d":"-0.210"},-0.206,0]
[669,112.05243,"C6H8O2","1,4-Cyclohexanedione",null,8.327227329987405,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Carbazole degradation","map00629","C08063",{"$nulls":3},"637-88-7",535,null,"DCZFGQYXRKMVFG-UHFFFAOYSA-N","O=C1CCC(=O)CC1",0.31,0.31,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},112.05,0,2,null,-7.1,{"v":-7.7,"d":"-7.70"},{"$nulls":4},{"v":17.2,"d":"17.20"},{"$nulls":7},{"v":0.31,"d":"0.310"},{"v":0.31,"d":"0.310"},0.309,0]
[670,112.05243,"C6H8O2","Parasorbic acid",null,7.9347656785704155,null,null,"KEGG",null,null,"C08502",{"$nulls":3},"10048-32-5",null,null,"DYNKRGCMLGUEMN-YFKPBYRVSA-N","C[C@H]1CC=CC(=O)O1",1.24,1.24,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},112.05,0,1,null,-6.8,{"$nulls":5},{"v":17.5,"d":"17.50"},{"$nulls":7},{"v":1.24,"d":"1.240"},{"v":1.24,"d":"1.240"},1.242,0]
[671,112.05243,"C6H8O2","cis-benzene dihydrodiol",null,9.439791936027792,null,null,"Metacyc",{"$nulls":5},"CPD-8825",{"$nulls":3},"YDRSQRPHLBEPTP-LWOQYNTDSA-N","OC1C=CC=CC1O",-0.28,-0.21,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.018,112.05,2,2,null,-3.3,{"v":-3.3,"d":"-3.30"},{"$nulls":4},{"v":13.5,"d":"13.50"},{"v":14.9,"d":"14.90"},{"$nulls":6},{"v":-0.21,"d":"-0.210"},{"v":-0.21,"d":"-0.210"},-0.206,0]
[672,112.08882,"C7H12O","[FA (7:1)] 2-heptenal",null,7.275136024849034,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000019",{"$nulls":3},546195,null,"NDFKTBCGKNOHPJ-AATRIKPKSA-N","CCCC/C=C/C=O",2.09,2.09,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},112.088815,0,1,null,-4.203719992,{"$nulls":13},2.095,2.095,2.095,0]
[673,112.08882,"C7H12O","[FA (7:1)] 3-heptenal",null,7.389625748618858,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000020",{"$nulls":5},"ORAQCSKNITWHDW-SNAWJCMRSA-N","CCC/C=C/CC=O",1.73,1.73,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},112.088815,0,1,null,-7.036019799,{"$nulls":5},16.16092375,{"$nulls":7},1.735,1.735,1.735,0]
[674,112.08882,"C7H12O","[FA (7:1)] 4-heptenal",null,7.389625748618858,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000021",{"$nulls":5},"VVGOCOMZRGWHPI-ONEGZZNKSA-N","CC/C=C/CCC=O",1.73,1.73,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},112.088815,0,1,null,-6.951245398,{"$nulls":5},15.7214566,{"$nulls":7},1.735,1.735,1.735,0]
[675,112.08882,"C7H12O","[FA (7:1)] 5-heptenal",null,7.389625748618858,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000022",{"$nulls":5},"UDOAKURRCZMWOJ-NSCUHMNNSA-N","C/C=C/CCCC=O",1.73,1.73,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},112.088815,0,1,null,-6.944549199,{"$nulls":5},15.28574715,{"$nulls":7},1.735,1.735,1.735,0]
[676,112.08882,"C7H12O","[FA (7:1)] 6-heptenal",null,7.288833455151206,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000023",{"$nulls":5},"IOXPXHVBWFDRGS-UHFFFAOYSA-N","C=CCCCCC=O",1.79,1.79,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},5,0,0,{"v":0,"d":"0.000"},112.088815,0,1,null,-6.944309924,{"$nulls":5},15.50928815,{"$nulls":7},1.793,1.793,1.793,0]
[677,112.08882,"C7H12O","1-methylcyclohexene oxide",null,7.776338006073436,null,null,"Metacyc",{"$nulls":5},"CPD-10094",{"$nulls":3},"FIEKVYPYFQSFTP-UHFFFAOYSA-N","CC12CCCCC1O2",1.17,1.65,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},112.09,0,1,null,-4.2,{"$nulls":13},{"v":1.65,"d":"1.650"},{"v":1.65,"d":"1.650"},1.648,0]
[678,112.89608,"Cd","Cd2+",null,10.67442799497366,null,null,"KEGG_Metacyc",null,null,"C01413",null,null,"CD+2",null,48775,null,"WLZRMCYVCSSEQC-UHFFFAOYSA-N","[Cd++]",-0.07,-0.07,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},113.9,0,0,1,{"$nulls":14},{"v":-0.07,"d":"-0.070"},{"v":-0.07,"d":"-0.070"},{"v":-0.07,"d":"-0.070"},0]
[679,112.93671,"HO3S2","Thiosulfate",null,8.787626256195296,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Cysteine metabolism__Sulfur metabolism","map00272","C00320",null,"HMDB00257","S2O3",null,33541,5260,"DHCDFWKWKRSZHF-UHFFFAOYSA-M","OS([O-])(=O)=S",0.05,0.05,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},0,0,0,0.009,112.94,1,3,{"$nulls":6},{"v":1,"d":"1.00"},{"v":11.4,"d":"11.40"},{"v":15.7,"d":"15.70"},{"$nulls":6},{"v":0.05,"d":"0.050"},{"v":0.05,"d":"0.050"},0.046,0,null,"Central","TBR",null,"PfApicyc",null,"Yeastcyc","Humancyc","Ecocyc"]
[680,{"v":112.9878,"d":"112.98780"},"H4NO4P","O-Phosphorylhydroxylamine",null,19.021517232692222,null,null,"KEGG",null,null,"C03629",{"$nulls":4},7698,null,"JZTPOMIFAFKKSK-UHFFFAOYSA-N","NOP(O)(O)=O",-2.51,-2.58,0.81,{"v":1,"d":"1.00"},1,0,1,0.027,112.99,3,4,null,4.1,{"$nulls":6},{"v":6.4,"d":"6.40"},{"$nulls":6},{"v":-3.19,"d":"-3.190"},{"v":-4.26,"d":"-4.260"},-5.573,0]
[681,113.01129,"C4H3NO3","Nitrofuran",null,9.598330699037163,null,null,"KEGG",null,null,"C14414",{"$nulls":3},"609-39-2",34890,null,"FUBFWTUFPGFHOJ-UHFFFAOYSA-N","[O-][N+](=O)c1ccco1",1.14,1.14,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},1,1,0,{"v":0,"d":"0.000"},113.01,0,2,1,-5.5,{"$nulls":4},{"v":1,"d":"1.00"},{"$nulls":8},{"v":1.14,"d":"1.140"},{"v":1.14,"d":"1.140"},1.143,0]
[682,113.02253,"C3H3N3O2","Azomycin",null,10.116487900997804,null,null,"KEGG",null,null,"C14531",{"$nulls":3},"527-73-1",null,null,"YZEUHQHUFTYLPH-UHFFFAOYSA-N","[O-][N+](=O)c1nccn1",0.34,0.34,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},1,0,0,{"v":0,"d":"0.000"},112.01,0,4,1,-4,{"$nulls":4},{"v":1,"d":"1.00"},{"$nulls":8},{"v":0.34,"d":"0.340"},{"v":0.34,"d":"0.340"},{"v":0.34,"d":"0.340"},0]
[683,113.04768,"C5H7NO2","(S)-1-Pyrroline-5-carboxylate",null,13.108933846158822,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glutamate metabolism__Arginine and proline metabolism","map00251","C03912",null,"HMDB01301","L-DELTA1-PYRROLINE_5-CARBOXYLATE","2906-39-0",371,6145,"DWAKNKKXGALPNW-BYPYZUCNSA-N","OC(=O)[C@@H]1CCC=N1",-2.31,-2.31,{"v":1,"d":"1.00"},0.98,1,0,0,0.009,113.05,1,3,null,6.1,{"$nulls":5},{"v":1.8,"d":"1.80"},{"v":19.9,"d":"19.90"},{"$nulls":6},{"v":-2.4,"d":"-2.400"},{"v":-3.41,"d":"-3.410"},-3.744,0,null,"Central","Trypanocyc_TBR",null,"PfApicyc"]
[684,113.04768,"C5H7NO2","1-Pyrroline-2-carboxylate",null,8.573706139533758,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__D-Arginine and D-ornithine metabolism","map00330","C03564",null,"HMDB06875","1-PYROLINE-2-CARBOXYLATE",null,683,null,"RHTAIKJZSXNELN-UHFFFAOYSA-N","OC(=O)C1=NCCC1",0.53,0.38,0.02,0.27,1,0,0,0.009,113.05,1,3,null,1.7,{"$nulls":5},{"v":3.9,"d":"3.90"},{"$nulls":7},{"v":-1.05,"d":"-1.050"},{"v":-2.67,"d":"-2.670"},-2.988,0,null,"Central","TBR"]
[685,113.04768,"C5H7NO2","3,4-Dihydro-2H-Pyrrole-2-carboxylate",null,13.108933846158822,null,null,"KEGG_Metacyc",null,null,"C04322",null,null,"CPD-478",null,1372,null,"DWAKNKKXGALPNW-UHFFFAOYSA-N","OC(=O)C1CCC=N1",-2.31,-2.31,{"v":1,"d":"1.00"},0.98,1,0,0,0.009,113.05,1,3,null,6.1,{"$nulls":5},{"v":1.8,"d":"1.80"},{"v":19.9,"d":"19.90"},{"$nulls":6},{"v":-2.4,"d":"-2.400"},{"v":-3.41,"d":"-3.410"},-3.744,0]
[686,113.04768,"C5H7NO2","Glutarimide",null,9.1664375946437,null,null,"KEGG_Metacyc",null,null,"C07275",null,null,"GLUTARIMIDE","1121-89-7",5435,null,"KNCYXPMJDCCGSJ-UHFFFAOYSA-N","O=C1CCCC(=O)N1",-0.55,-0.55,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.009,113.05,1,2,null,-6.6,{"$nulls":5},{"v":11.8,"d":"11.80"},{"$nulls":7},{"v":-0.55,"d":"-0.550"},{"v":-0.55,"d":"-0.550"},{"v":-0.55,"d":"-0.550"},0]
[687,113.04768,"C5H7NO2","3,4-dehydroproline",null,14.58554352232628,null,null,"Metacyc",{"$nulls":5},"CPD0-1103",{"$nulls":3},"OMGHIGVFLOPEHJ-UHFFFAOYSA-N","OC(=O)C1NCC=C1",-2.57,-2.76,{"v":1,"d":"1.00"},0.98,1,0,0,0.018,113.05,2,3,null,10.7,{"$nulls":5},{"v":1.8,"d":"1.80"},{"$nulls":7},{"v":-2.76,"d":"-2.760"},{"v":-2.76,"d":"-2.760"},-2.764,0]
[688,113.04768,"C5H7NO2","2-amino-2,4-penta-dienoate",null,14.0526905197433,null,null,"Metacyc",{"$nulls":5},"CPD-11172",{"$nulls":4},"NC(=CC=C)C(O)=O",-2.76,-2.56,{"v":1,"d":"1.00"},0.77,2,0,0,0.018,113.05,2,3,null,8.2,{"$nulls":5},{"v":3,"d":"3.00"},{"$nulls":7},{"v":-2.47,"d":"-2.470"},{"v":-2.54,"d":"-2.540"},-3.202,0]
[689,113.05891,"C4H7N3O","Creatinine",null,10.492408852075997,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism","map00330","C00791",null,"HMDB00562","CREATININE","60-27-5",3910,8,"DDRJAANPRJIHGJ-UHFFFAOYSA-N","CN1CC(=O)N=C1N",-1.46,-1.61,0.28,0.01,0,0,0,0.009,113.06,1,4,null,3.1,{"v":-1.7,"d":"-1.70"},{"$nulls":4},{"v":5.6,"d":"5.60"},{"$nulls":7},{"v":-1.73,"d":"-1.730"},{"v":-3.26,"d":"-3.260"},{"v":-4.22,"d":"-4.220"},0,null,"Central","TBR",null,"PfApicyc",null,null,"Humancyc"]
[690,113.08406,"C6H11NO","epsilon-Caprolactam",null,8.712616986300704,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","map00930","C06593",null,null,"CPD-883","105-60-2",10555,null,"JBKVHLHDHHXQEQ-UHFFFAOYSA-N","O=C1CCCCCN1",0.31,0.31,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.009,113.08,1,1,null,-0.5,{"$nulls":5},{"v":15,"d":"15.00"},{"$nulls":7},{"v":0.31,"d":"0.310"},{"v":0.31,"d":"0.310"},0.309,0,null,null,"TBR"]
[691,113.90978,"CCl2S","thiophosgene",null,7.573226047014275,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","carbon tetrachloride degradation III",{"$nulls":4},"CPD-8213",null,29366,null,"ZWZVWGITAAIFPS-UHFFFAOYSA-N","ClC(Cl)=S",2.11,2.21,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},113.91,0,0,{"$nulls":15},{"v":2.21,"d":"2.210"},{"v":2.21,"d":"2.210"},2.207,0]
[692,113.94454,"H2O3S2","H2S2O3",null,9.288031098350892,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","OS(O)(=O)=S",0.05,0.05,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.018,113.94,2,3,{"$nulls":7},{"v":11.4,"d":"11.40"},{"v":15.7,"d":"15.70"},{"$nulls":6},{"v":0.05,"d":"0.050"},{"v":0.05,"d":"0.050"},0.046,0,{"$nulls":4},"PfApicyc",null,"Yeastcyc","Humancyc","Ecocyc"]
[693,113.95405,"H3O3PS","thiophosphate",null,10.52651560249232,null,null,"Metacyc",{"$nulls":5},"CPD-3734",{"$nulls":3},"RYYWUUFWQRZTIU-UHFFFAOYSA-K","OP(O)(O)=S",-0.9,-1.23,{"v":0,"d":"0.00"},0.93,0,0,0,0.026,113.95,3,3,{"$nulls":7},{"v":2.4,"d":"2.40"},{"v":6.1,"d":"6.10"},{"v":10.3,"d":"10.30"},{"$nulls":5},{"v":-2.52,"d":"-2.520"},{"v":-3.75,"d":"-3.750"},-4.781,0]
[694,113.99531,"C4H2O4","Acetylenedicarboxylate",null,11.068856432636302,"TBR","Carbohydrate Metabolism","KEGG_Metacyc","Pyruvate metabolism","map00620","C03248",null,null,"CPD-1831","142-45-0",2420,null,"YTIVTFGABIZHHX-UHFFFAOYSA-N","OC(=O)C#CC(O)=O",0.21,-3.28,{"v":0,"d":"0.00"},1.92,2,0,0,0.018,114,2,4,{"$nulls":7},{"v":1.1,"d":"1.10"},{"v":2.4,"d":"2.40"},{"$nulls":6},{"v":-6.25,"d":"-6.250"},{"v":-6.84,"d":"-6.840"},-6.848,0,null,"Central","TBR"]
[695,114.00654,"C3H2N2O3","parabanate",null,10.067271659589775,null,null,"Metacyc",{"$nulls":5},"CPD-3685","120-89-8",null,null,"ZFLIKDUSUDBGCD-UHFFFAOYSA-N","O=C1NC(=O)C(=O)N1",-1.21,-1.2,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.018,114.01,2,3,{"$nulls":7},{"v":7.1,"d":"7.10"},{"v":11.3,"d":"11.30"},{"$nulls":6},{"v":-1.22,"d":"-1.220"},{"v":-1.68,"d":"-1.680"},-2.836,0]
[696,114.02517,"C4H6N2S","methimazole",null,8.499433348960872,null,null,"KEGG_Metacyc",null,null,"D00401",null,null,"CPD-11282",null,50673,null,"PMRYVIKBURPHAH-UHFFFAOYSA-N","CN1C=CNC1=S",2.17,0.75,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.009,114.03,1,0,null,-3,{"$nulls":5},{"v":10.4,"d":"10.40"},{"$nulls":7},{"v":0.75,"d":"0.750"},{"v":0.75,"d":"0.750"},{"v":0.73,"d":"0.730"},0]
[697,114.03169,"C5H6O3","2-Hydroxy-2,4-pentadienoate",null,8.80829475411054,"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","map00360","C00596",null,null,"OXOPENTENOATE","159694-16-3",1113,null,"VHTQQDXPNUTMNB-ONEGZZNKSA-N","OC(=O)C(\\O)=C/C=C",0.54,0.39,{"v":0,"d":"0.00"},{"v":0.3,"d":"0.30"},2,0,0,0.018,114.03,2,3,null,-5.9,{"$nulls":5},{"v":3.9,"d":"3.90"},{"v":12.2,"d":"12.20"},{"$nulls":6},{"v":-1.1,"d":"-1.100"},{"v":-2.69,"d":"-2.690"},-2.978,0,null,"Central","TBR",{"$nulls":5},"Ecocyc"]
[698,114.03169,"C5H6O3","[FA oxo(5:0)] 3-oxo-4-pentenoic acid",null,8.184450744734788,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060166",{"$nulls":5},"KSSFGJUSMXZBDD-UHFFFAOYSA-N","C=CC(=O)CC(=O)O",0.75,0.66,{"v":0,"d":"0.00"},{"v":0.2,"d":"0.20"},3,0,0,0.009,114.0316941,1,3,null,-4.976942617,{"$nulls":5},4.105866154,15.35465163,{"$nulls":6},-0.653,{"v":-2.34,"d":"-2.340"},-2.756,0]
[699,114.03169,"C5H6O3","cis-Acetylacrylate",null,8.661010586887379,null,"Xenobiotics Biodegradation and Metabolism","KEGG","1,4-Dichlorobenzene degradation","map00627","C07091",{"$nulls":6},"XGTKSWVCNVUVHG-IHWYPQMZSA-N","CC(=O)\\C=C/C(O)=O",0.29,-0.17,{"v":0,"d":"0.00"},0.65,2,0,0,0.009,114.03,1,3,null,-6.9,{"$nulls":5},{"v":3.2,"d":"3.20"},{"v":19.9,"d":"19.90"},{"$nulls":6},{"v":-1.96,"d":"-1.960"},{"v":-3.15,"d":"-3.150"},-3.238,0]
[700,114.03169,"C5H6O3","norfuraneol",null,9.069608641390108,null,null,"Metacyc","furaneol biosynthesis",{"$nulls":4},"CPD-10204",{"$nulls":3},"DLVYTANECMRFGX-UHFFFAOYSA-M","CC1=C(O)C(=O)CO1",-1.02,-0.38,{"v":0,"d":"0.00"},0.05,0,0,0,0.009,114.03,1,3,null,-4.9,{"v":-7.3,"d":"-7.30"},{"v":-8.2,"d":"-8.20"},{"$nulls":3},{"v":4.8,"d":"4.80"},{"v":10.1,"d":"10.10"},{"$nulls":6},{"v":-1.15,"d":"-1.150"},{"v":-2.92,"d":"-2.920"},-3.833,0]
[701,114.03169,"C5H6O3","cis-2-hydroxypenta-2,4-dienoate",null,8.80829475411054,null,null,"Metacyc",{"$nulls":5},"CPD-6761",{"$nulls":4},"OC(=O)C(O)=CC=C",0.22,0.39,{"v":0,"d":"0.00"},{"v":0.3,"d":"0.30"},2,0,0,0.018,114.03,2,3,null,-5.9,{"$nulls":5},{"v":3.9,"d":"3.90"},{"v":12.2,"d":"12.20"},{"$nulls":6},{"v":-1.1,"d":"-1.100"},{"v":-2.69,"d":"-2.690"},-2.978,0]
[702,114.03169,"C5H6O3","L-erythro-ascorbate",null,8.78959851381655,null,null,"Metacyc",{"$nulls":5},"L-ERYTHRO-ASCORBATE",{"$nulls":3},"AWNLUIGMHSSXHB-UHFFFAOYSA-N","OCC1OC(=O)C=C1",0.26,-0.1,{"v":0,"d":"0.00"},0.01,1,0,0,0.009,114.03,1,2,null,-3,{"v":-6.8,"d":"-6.80"},{"$nulls":4},{"v":5.8,"d":"5.80"},{"v":14.3,"d":"14.30"},{"$nulls":6},{"v":-0.28,"d":"-0.280"},{"v":-1.72,"d":"-1.720"},-3.052,0]
[703,114.04293,"C4H6N2O2","5,6-Dihydrouracil",null,10.074033391017894,"TBR","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism__beta-Alanine metabolism__Pantothenate and CoA biosynthesis","map00240","C00429",null,"HMDB00076","DI-H-URACIL","504-07-4",1999,285,"OIVLITBTBDPEFK-UHFFFAOYSA-N","O=C1CCNC(=O)N1",-1.21,-1.21,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.018,114.04,2,2,null,-7.6,{"$nulls":5},{"v":9.1,"d":"9.10"},{"v":17,"d":"17.00"},{"$nulls":6},{"v":-1.21,"d":"-1.210"},{"v":-1.22,"d":"-1.220"},-1.469,0,null,"Central","TBR",{"$nulls":4},"Humancyc","Ecocyc"]
[704,114.04293,"C4H6N2O2","N-Methylhydantoin",null,9.563208421753938,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism","map00330","C02565",null,"HMDB03646","N-METHYLHYDANTOIN",null,7318,null,"RHYBFKMFHLPQPH-UHFFFAOYSA-N","CN1CC(=O)NC1=O",-1.23,-1.23,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.009,114.04,1,2,null,-8.5,{"$nulls":5},{"v":9.9,"d":"9.90"},{"v":15.8,"d":"15.80"},{"$nulls":6},{"v":-1.23,"d":"-1.230"},{"v":-1.23,"d":"-1.230"},-1.273,0,null,"Central","TBR",null,"PfApicyc",null,null,"Humancyc"]
[705,114.04293,"C4H6N2O2","3-Cyano-L-alanine",null,15.284534649492198,"TBR","Amino Acid Metabolism","KEGG_Metacyc","Cyanoamino acid metabolism","map00460","C02512",null,null,"CPD-603","6232-19-5",1477,3241,"BXRLWGXPSRYJDZ-VKHMYHEASA-N","N[C@@H](CC#N)C(O)=O",-3.55,-3.55,{"v":1,"d":"1.00"},0.99,2,0,0,0.018,114.04,2,4,null,7.2,{"$nulls":5},{"v":1.4,"d":"1.40"},{"$nulls":7},{"v":-3.56,"d":"-3.560"},{"v":-3.9,"d":"-3.900"},-4.608,0,null,"Central","TBR"]
[706,114.04293,"C4H6N2O2","2,5-Dioxopiperazine",null,10.796882920760408,null,null,"KEGG_Metacyc",null,null,"C02777",null,null,"DIOXOPIPERAZINE","106-57-0",939,null,"BXRNXXXXHLBUKK-UHFFFAOYSA-N","O=C1CNC(=O)CN1",-2.21,-2.21,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.018,114.04,2,2,null,-4.8,{"v":-6.7,"d":"-6.70"},{"$nulls":4},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"$nulls":6},{"v":-2.21,"d":"-2.210"},{"v":-2.21,"d":"-2.210"},-2.211,0]
[707,114.04293,"C4H6N2O2","Muscimol",null,16.822212933504055,null,null,"KEGG",null,null,"C08311",{"$nulls":3},"2763-96-4",null,null,"ZJQHPWUVQPJPQT-UHFFFAOYSA-N","NCC1=CC(=O)NO1",-2.55,-4.24,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},1,1,0,0.018,114.04,2,3,null,9,{"v":-5.9,"d":"-5.90"},{"v":-8.2,"d":"-8.20"},{"$nulls":3},{"v":5.9,"d":"5.90"},{"$nulls":7},{"v":-3.03,"d":"-3.030"},{"v":-2.52,"d":"-2.520"},-2.363,0]
[708,114.04293,"C4H6N2O2","L-5-methylhydantoin",null,9.855499599622181,null,null,"Metacyc",{"$nulls":5},"L-5-METHYLHYDANTOIN",{"$nulls":3},"VMAQYKGITHDWKL-REOHCLBHSA-N","CC1NC(=O)NC1=O",-0.81,-0.88,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.018,114.04,2,2,null,-8.5,{"$nulls":5},{"v":8.6,"d":"8.60"},{"v":15.1,"d":"15.10"},{"v":16.6,"d":"16.60"},{"$nulls":5},{"v":-0.88,"d":"-0.880"},{"v":-0.91,"d":"-0.910"},-1.385,0]
[709,114.05032,"C6H10S","Diallyl sulfide",null,7.157039233806956,null,null,"KEGG",null,null,"C08370",{"$nulls":3},"592-88-1",null,null,"UBJVUCKUDDKUJF-UHFFFAOYSA-N","C=CCSCC=C",2.48,2.48,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},114.05,0,0,{"$nulls":15},{"v":2.48,"d":"2.480"},{"v":2.48,"d":"2.480"},2.479,0]
[710,114.06808,"C6H10O2","6-Hexanolide",null,8.015184830815182,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","map00930","C01880",null,null,"CPD-101","502-44-3",2186,null,"PAPBSGBWRJIAAV-UHFFFAOYSA-N","O=C1CCCCCO1",1.04,1.04,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},114.07,0,1,null,-7,{"$nulls":13},{"v":1.04,"d":"1.040"},{"v":1.04,"d":"1.040"},1.039,0]
[711,114.06808,"C6H10O2","2-Hydroxycyclohexan-1-one",null,8.561147805145794,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","map00930","C01147",null,null,"2-HYDROXYCYCLOHEXAN-1-ONE","533-60-8",1152,null,"ODZTXUXIYGJLMC-UHFFFAOYSA-N","OC1CCCCC1=O",0.62,0.62,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.009,114.07,1,2,null,-3.5,-7.9,{"$nulls":4},13.4,18.9,{"$nulls":6},{"v":0.62,"d":"0.620"},{"v":0.62,"d":"0.620"},0.617,0]
[712,114.06808,"C6H10O2","3-Hydroxycyclohexanone",null,8.73762771893022,null,null,"KEGG_Metacyc",null,null,"C03228",null,null,"3-HYDROXYCYCLOHEXANONE",null,1542,null,"TWEVQGUWCLBRMJ-UHFFFAOYSA-N","OC1CCCC(=O)C1",0.26,0.26,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.009,114.07,1,2,null,-2.8,-7.4,{"$nulls":4},15.1,18.2,{"$nulls":6},{"v":0.26,"d":"0.260"},{"v":0.26,"d":"0.260"},0.257,0]
[713,114.06808,"C6H10O2","[FA methyl(5:0)] 4-methyl-3-pentenoic acid",null,8.059657221964208,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020031",{"$nulls":5},"CQJHAULYLJXJNL-UHFFFAOYSA-N","CC(=CCC(=O)O)C",1.25,1.23,{"v":0,"d":"0.00"},0.04,2,0,0,0.009,114.0680796,1,2,{"$nulls":7},4.927515527,{"$nulls":7},0.573,{"v":-1.19,"d":"-1.190"},-2.172,0]
[714,114.06808,"C6H10O2","[FA methyl(5:0)] 4-methyl-4-pentenoic acid",null,7.932178927854893,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020098",{"$nulls":5},"HVHBTFZQLHOFHA-UHFFFAOYSA-N","CC(=C)CCC(=O)O",1.31,1.29,{"v":0,"d":"0.00"},0.03,3,0,0,0.009,114.0680796,1,2,{"$nulls":7},{"v":4.9815758,"d":"4.98"},{"$nulls":7},0.673,-1.082,-2.102,0]
[715,114.06808,"C6H10O2","[FA dimethyl(4:0)] 2,2-dimethyl-3-butenoic acid",null,7.87130428793863,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020099",{"$nulls":5},"SCFWAOWWAANBPY-UHFFFAOYSA-N","CC(C)(C=C)C(=O)O",1.72,{"v":1.7,"d":"1.70"},{"v":0,"d":"0.00"},0.04,2,0,0,0.009,114.0680796,1,2,{"$nulls":7},4.837966145,{"$nulls":7},{"v":0.97,"d":"0.970"},-0.802,-1.722,0]
[716,114.06808,"C6H10O2","[FA methyl(5:0)] 4-methyl-2E-pentenoic acid",null,7.895579327502265,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020112",{"$nulls":5},"QAOXMQCWUWZZNC-ONEGZZNKSA-N","CC(C)/C=C/C(=O)O",1.65,1.64,{"v":0,"d":"0.00"},0.02,2,0,0,0.009,114.0680796,1,2,{"$nulls":7},5.124621311,{"$nulls":7},1.123,-0.603,-1.717,0]
[717,114.06808,"C6H10O2","[FA methyl(5:0)] 3-methyl-4-pentenoic acid",null,5,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020113",{"$nulls":5},"QNPZXLANENFTFK-UHFFFAOYSA-N",{"$nulls":30},0]
[718,114.06808,"C6H10O2","[FA methyl(5:0)] 3-methyl-2Z-pentenoic acid",null,7.911289820085936,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020114",{"$nulls":5},"RSFQOQOSOMBPEJ-PLNGDYQASA-N","CC/C(=C\\C(=O)O)/C",1.61,{"v":1.6,"d":"1.60"},{"v":0,"d":"0.00"},0.02,2,0,0,0.009,114.0680796,1,2,{"$nulls":7},5.115060425,{"$nulls":7},1.073,-0.656,-1.763,0]
[719,114.06808,"C6H10O2","[FA Methyl(5:0)] 3-Methyl-3Z-Pentenoic Acid",null,8.059657221964208,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020115",{"$nulls":5},"OGVROELYPSGUQB-HYXAFXHYSA-N","C/C=C(/C)\\CC(=O)O",1.25,1.23,{"v":0,"d":"0.00"},0.04,2,0,0,0.009,114.0680796,1,2,{"$nulls":7},4.92392372,{"$nulls":7},{"v":0.57,"d":"0.570"},-1.193,-2.173,0]
[720,114.06808,"C6H10O2","[FA dimethyl(4:0)] 2,3-dimethyl-2-butenoic Acid",null,8.03378911902455,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020116",{"$nulls":5},"UAXOELSVPTZZQG-UHFFFAOYSA-N","CC(=C(C)C(=O)O)C",1.56,1.55,{"v":0,"d":"0.00"},0.03,1,0,0,0.009,114.0680796,1,2,{"$nulls":7},5.055055179,{"$nulls":7},0.981,-0.761,{"v":-1.83,"d":"-1.830"},0]
[721,114.06808,"C6H10O2","[FA (6:0)] 2-hexenoic acid",null,7.736960589614427,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030008",{"$nulls":5},"NIONDZDPPYHYKY-SNAWJCMRSA-N","CCC/C=C/C(=O)O",1.81,{"v":1.8,"d":"1.80"},{"v":0,"d":"0.00"},0.02,3,0,0,0.009,114.0680796,1,2,{"$nulls":7},5.12566896,{"$nulls":7},1.282,-0.444,-1.559,0]
[722,114.06808,"C6H10O2","[FA (6:0)] 3-hexenoic acid",null,7.876738723590295,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030009",null,null,"1577-18-0",49285,null,"XXHDAWYDNSXJQM-ONEGZZNKSA-N","CC/C=C/CC(=O)O",1.45,1.43,{"v":0,"d":"0.00"},0.04,3,0,0,0.009,114.0680796,1,2,{"$nulls":7},4.92764153,{"$nulls":7},0.774,-0.988,-1.971,0]
[723,114.06808,"C6H10O2","[FA (6:0)] 4-hexenoic acid",null,7.877170906706642,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030010",{"$nulls":3},38355,null,"NIDHFQDUBOVBKZ-NSCUHMNNSA-N","C/C=C/CCC(=O)O",1.45,1.43,{"v":0,"d":"0.00"},0.03,3,0,0,0.009,114.0680796,1,2,{"$nulls":7},4.981706454,{"$nulls":7},0.816,-0.939,-1.958,0]
[724,114.06808,"C6H10O2","[FA (6:0)] 5-hexenoic acid",null,7.75664038765228,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030011",{"$nulls":5},"XUDOZULIAWNMIU-UHFFFAOYSA-N","C=CCCCC(=O)O",1.51,1.49,{"v":0,"d":"0.00"},0.03,4,0,0,0.009,114.0680796,1,2,{"$nulls":7},{"v":4.985838528,"d":"4.99"},{"$nulls":7},0.877,-0.877,{"v":-1.9,"d":"-1.900"},0]
[725,114.06808,"C6H10O2","[FA (6:0/2:0)] hexanedial",null,7.852507320464475,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000008",{"$nulls":5},"UMHJEEQLYBKSAN-UHFFFAOYSA-N","C(CCC=O)CC=O",0.17,0.17,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},5,0,0,{"v":0,"d":"0.000"},114.0680796,0,2,null,-6.643280236,{"v":-7.245370844,"d":"-7.25"},{"$nulls":4},{"v":15.16813562,"d":"15.17"},{"v":15.70392349,"d":"15.70"},{"$nulls":6},0.173,0.173,0.173,0]
[726,114.06808,"C6H10O2","[FA hydroxy(6:1)] 4-hydroxy-2-hexenal",null,8.299023169094372,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000016",{"$nulls":5},"JYTUBIHWMKQZRB-ONEGZZNKSA-N","CCC(/C=C/C=O)O",0.42,0.42,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,0.009,114.0680796,1,2,null,-2.857603907,{"v":-5.21949679,"d":"-5.22"},{"$nulls":4},{"v":14.86556034,"d":"14.87"},{"$nulls":7},0.419,0.419,0.419,0]
[727,114.06808,"C6H10O2","3,4-hexanedione",null,7.450933488053586,null,null,"Metacyc",{"$nulls":5},"CPD-9078",{"$nulls":3},"KVFQMAZOBTXCAZ-UHFFFAOYSA-N","CCC(=O)C(=O)CC",2.11,1.8,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},114.07,0,2,null,-8.5,{"$nulls":5},{"v":16.5,"d":"16.50"},{"$nulls":7},{"v":1.8,"d":"1.800"},{"v":1.8,"d":"1.800"},1.797,0]
[728,114.06808,"C6H10O2","2,3-hexanedione",null,7.539157977426636,null,null,"Metacyc",{"$nulls":5},"CPD-9081",{"$nulls":3},"MWVFCEVNXHTDNF-UHFFFAOYSA-N","CCCC(=O)C(C)=O",1.88,1.54,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},114.07,0,2,null,-8.4,{"$nulls":5},{"v":16.2,"d":"16.20"},{"$nulls":7},{"v":1.54,"d":"1.540"},{"v":1.54,"d":"1.540"},1.541,0]
[729,114.06808,"C6H10O2","Delta-Hexanolactone",null,8.027430143433332,null,null,"HMDB",{"$nulls":4},"HMDB00453",{"$nulls":3},5442,"RZTOWFMDBDPERY-UHFFFAOYSA-N","CC1CCCC(=O)O1",1.01,1.01,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},114.07,0,1,null,-7,{"$nulls":13},{"v":1.01,"d":"1.010"},{"v":1.01,"d":"1.010"},1.011,0]
[730,114.06808,"C6H10O2","Gamma-Caprolactone",null,7.892978229551152,null,null,"HMDB",{"$nulls":4},"HMDB03843",{"$nulls":4},"JBFHTYHTHYHCDJ-UHFFFAOYSA-N","CCC1CCC(=O)O1",1.09,1.09,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},114.07,0,1,null,-7,{"$nulls":13},{"v":1.09,"d":"1.090"},{"v":1.09,"d":"1.090"},1.089,0]
[731,114.07932,"C5H10N2O","L-proline amide",null,16.68271787677437,null,null,"Metacyc",{"$nulls":5},"CPD-11621",{"$nulls":4},"NC(=O)C1CCCN1",-1.01,-4.15,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},1,0,0,0.018,114.08,2,2,null,9.8,{"v":-3.9,"d":"-3.90"},{"$nulls":4},{"v":16.3,"d":"16.30"},{"$nulls":7},{"v":-4.11,"d":"-4.110"},{"v":-3.26,"d":"-3.260"},-1.774,0]
[732,114.07932,"C5H10N2O","3-Amino-2-piperidone",null,17.067970384075917,null,null,"HMDB",{"$nulls":4},"HMDB00323",{"$nulls":3},5312,"YCCMTCQQDULIFE-UHFFFAOYSA-N","NC1CCCNC1=O",-1.11,-4.14,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,0.018,114.08,2,2,null,8.4,{"v":-4.1,"d":"-4.10"},{"$nulls":4},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":-3.8,"d":"-3.800"},{"v":-2.19,"d":"-2.190"},-1.218,0]
[733,114.10447,"C7H14O","Heptanal",null,7.193928918800628,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Fatty aldehydes",null,"C14390","LMFA06000001",null,"CPD-7620","111-71-7",120941,null,"FXHGMKSSBGDXIY-UHFFFAOYSA-N","CCCCCCC=O",2.1,2.1,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},5,0,0,{"v":0,"d":"0.000"},114.1,0,1,null,-6.9,{"$nulls":5},{"v":15.6,"d":"15.60"},{"$nulls":7},{"v":2.1,"d":"2.100"},{"v":2.1,"d":"2.100"},2.097,0]
[734,114.10447,"C7H14O","Heptan-2-one",null,7.259656698445589,null,"Lipids: Fatty Acyls","KEGG_Lipidmaps_HMDB","Oxygenated hydrocarbons",null,"C08380","LMFA12000004","HMDB03671",null,"110-43-0",5672,36780,"CATSNJVOTSVZJV-UHFFFAOYSA-N","CCCCCC(C)=O",2.14,2.14,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},114.1,0,1,null,-7.3,{"$nulls":5},{"v":19.6,"d":"19.60"},{"$nulls":7},{"v":2.14,"d":"2.140"},{"v":2.14,"d":"2.140"},2.141,0]
[735,114.10447,"C7H14O","2-methyl-cyclohexanol",null,8.099780488543834,null,null,"Metacyc",{"$nulls":5},"CPD-10085",{"$nulls":3},"NDVWOBYBJYUSMF-UHFFFAOYSA-N","CC1CCCCC1O",1.42,1.65,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.009,114.1,1,1,null,-1.2,{"$nulls":5},{"v":18.7,"d":"18.70"},{"$nulls":7},{"v":1.65,"d":"1.650"},{"v":1.65,"d":"1.650"},1.646,0]
[736,114.10447,"C7H14O","3-methyl-cyclohexanol",null,8.133431375033522,null,null,"Metacyc",{"$nulls":5},"CPD-10086",{"$nulls":3},"HTSABYAWKQAHBT-UHFFFAOYSA-N","CC1CCCC(O)C1",1.35,1.57,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.009,114.1,1,1,null,-1.3,{"$nulls":5},{"v":18.4,"d":"18.40"},{"$nulls":7},{"v":1.57,"d":"1.570"},{"v":1.57,"d":"1.570"},1.568,0]
[737,114.10447,"C7H14O","4-Heptanone",null,7.180775665518925,null,null,"HMDB",{"$nulls":4},"HMDB04814",{"$nulls":3},7078,"HCFAJYNVAYBARA-UHFFFAOYSA-N","CCCC(=O)CCC",2.4,2.4,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},114.1,0,1,null,-7.4,{"$nulls":13},{"v":2.4,"d":"2.400"},{"v":2.4,"d":"2.400"},2.396,0]
[738,114.10447,"C7H14O","Ethylisobutylketone",null,7.308297266909614,null,null,"HMDB",{"$nulls":4},"HMDB05841",{"$nulls":4},"DXVYLFHTJZWTRF-UHFFFAOYSA-N","CCC(=O)CC(C)C",2.24,2.24,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},114.1,0,1,null,-7.4,{"$nulls":13},{"v":2.24,"d":"2.240"},{"v":2.24,"d":"2.240"},2.239,0]
[739,114.14085,"C8H18","Octane",null,6.6845834561618345,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Hydrocarbons",null,"C01387","LMFA11000002","HMDB01485","CPD-148","111-65-9",7723,6270,"TVMXDCGIABBOFY-UHFFFAOYSA-N","CCCCCCCC",4.02,4.02,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},5,0,0,{"v":0,"d":"0.000"},114.14,0,0,{"$nulls":15},{"v":4.02,"d":"4.020"},{"v":4.02,"d":"4.020"},{"v":4.02,"d":"4.020"},0]
[740,115.02694,"C4H5NO3","Maleamate",null,9.659810614493749,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Nicotinate and nicotinamide metabolism","map00760","C01596",null,null,"MALEAMATE","557-24-4",6652,null,"FSQQTNAZHBEJLS-UPHRSURJSA-N","NC(=O)\\C=C/C(O)=O",-0.85,-1.24,{"v":0,"d":"0.00"},0.59,2,0,0,0.017,115.03,2,3,null,0.3,{"$nulls":5},{"v":3.3,"d":"3.30"},{"v":16,"d":"16.00"},{"$nulls":6},{"v":-2.99,"d":"-2.990"},{"v":-4.27,"d":"-4.270"},-4.374,0,null,null,"TBR"]
[741,115.06333,"C5H9NO2","L-Proline",14.92,14.41053899366906,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__Novobiocin biosynthesis","map00330","C00148",null,"HMDB00162","PRO","147-85-3",6286,29,"ONIBWKKTOPOVIA-BYPYZUCNSA-N","OC(=O)[C@@H]1CCCN1",-2.71,-2.71,{"v":1,"d":"1.00"},0.97,1,0,0,0.017,115.06,2,3,null,11.3,{"$nulls":5},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":-2.71,"d":"-2.710"},{"v":-2.71,"d":"-2.710"},-2.707,0,null,"Central","Trypanocyc_TBR",null,"PfApicyc","Leishcyc","Yeastcyc","Humancyc","Ecocyc"]
[742,115.06333,"C5H9NO2","D-Proline",null,14.41053899366906,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism","map00330","C00763",null,"HMDB03411","D-PROLINE","344-25-2",4226,null,"ONIBWKKTOPOVIA-SCSAIBSYSA-N","OC(=O)[C@H]1CCCN1",-2.71,-2.71,{"v":1,"d":"1.00"},0.97,1,0,0,0.017,115.06,2,3,null,11.3,{"$nulls":5},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":-2.71,"d":"-2.710"},{"v":-2.71,"d":"-2.710"},-2.707,0,null,"Central","TBR"]
[743,115.06333,"C5H9NO2","3-acetamidopropanal",null,9.128622334207176,null,null,"Metacyc","spermine and spermidine degradation",{"$nulls":4},"CPD-10687",null,30322,null,"ARJPPNFIEQKVBB-UHFFFAOYSA-N","CC(=O)NCCC=O",-1.47,-1.25,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,0.009,115.06,1,2,null,-0.9,{"v":-7.1,"d":"-7.10"},{"$nulls":4},{"v":14,"d":"14.00"},{"v":16.3,"d":"16.30"},{"$nulls":6},{"v":-1.25,"d":"-1.250"},{"v":-1.25,"d":"-1.250"},{"v":-1.25,"d":"-1.250"},0]
[744,115.06333,"C5H9NO2","nitrocyclopentane",null,9.459121098819734,null,null,"Metacyc",{"$nulls":5},"CPD-8148",{"$nulls":3},"CJSZWOGCKKDSJG-UHFFFAOYSA-N","[O-][N+](=O)C1CCCC1",1.48,1.37,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},1,0,0,{"v":0,"d":"0.000"},115.06,0,2,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":9.9,"d":"9.90"},{"$nulls":7},{"v":1.37,"d":"1.370"},{"v":1.37,"d":"1.370"},1.324,0]
[745,115.09971,"C6H13NO","Trimethylaminoacetone",null,14.119604307882996,null,null,"Metacyc_HMDB","gamma-butyrobetaine degradation __ carnitine degradation II",{"$nulls":3},"HMDB12296","CPD-5621",{"$nulls":3},"LFWNPKYGVKNNAB-UHFFFAOYSA-N","CC(=O)C[N+](C)(C)C",-4.16,-4.16,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},116.11,0,1,1,-8.5,{"$nulls":5},{"v":17.8,"d":"17.80"},{"$nulls":7},{"v":-4.17,"d":"-4.170"},{"v":-4.17,"d":"-4.170"},-4.165,0,{"$nulls":7},"Humancyc"]
[746,115.09971,"C6H13NO","hexanamide",null,7.947006817965277,null,null,"Metacyc",{"$nulls":5},"CPD-10099",{"$nulls":3},"ALBYIUDWACNRRB-UHFFFAOYSA-N","CCCCCC(N)=O",0.78,1,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,0.009,115.1,1,1,null,-0.6,{"$nulls":5},{"v":17.1,"d":"17.10"},{"$nulls":7},{"v":1,"d":"1.000"},{"v":1,"d":"1.000"},1.004,0]
[747,116.01096,"C4H4O4","Fumarate",null,9.131932891103252,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Citrate cycle (TCA cycle)__Oxidative phosphorylation__Arginine and proline metabolism__Glutamate metabolism__Alanine and aspartate metabolism__Arginine and proline metabolism__Tyrosine metabolism__Phenylalanine metabolism","map00020","C00122",null,"HMDB00134","FUM","110-17-8",5190,3242,"VZCYOOQTPOCHFL-OWOJBTEDSA-N","OC(=O)\\C=C\\C(O)=O",-0.04,-0.34,{"v":0,"d":"0.00"},0.58,2,0,0,0.017,116.01,2,4,{"$nulls":7},{"v":3.5,"d":"3.50"},{"v":4.4,"d":"4.40"},{"$nulls":6},{"v":-3.11,"d":"-3.110"},{"v":-6.31,"d":"-6.310"},-7.063,0,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc","Leishcyc","Yeastcyc","Humancyc","Ecocyc"]
[748,116.01096,"C4H4O4","Maleic acid",null,9.285307330399194,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Butanoate metabolism__Nicotinate and nicotinamide metabolism","map00650","C01384",null,"HMDB00176","MALEATE","110-16-7",6653,4198,"VZCYOOQTPOCHFL-UPHRSURJSA-N","OC(=O)\\C=C/C(O)=O",-0.04,-0.63,{"v":0,"d":"0.00"},0.74,2,0,0,0.017,116.01,2,4,{"$nulls":7},{"v":3,"d":"3.00"},{"v":5.9,"d":"5.90"},{"$nulls":6},{"v":-2.6,"d":"-2.600"},{"v":-5.01,"d":"-5.010"},-6.523,0,null,"Central","TBR"]
[749,116.01096,"C4H4O4","Formylpyruvate",null,9.00456785721537,null,null,"KEGG",null,null,"C02150",{"$nulls":6},"YEZSWHPLZBZVLH-UHFFFAOYSA-N","OC(=O)C(=O)CC=O",-0.2,-1.12,{"v":0,"d":"0.00"},0.88,3,0,0,0.009,116.01,1,4,null,-7.1,{"v":-10,"d":"-10.00"},{"$nulls":4},{"v":2.6,"d":"2.60"},{"v":7.9,"d":"7.90"},{"$nulls":6},{"v":-2.98,"d":"-2.980"},{"v":-3.83,"d":"-3.830"},-4.866,0]
[750,116.04082,"C4H8N2S","ADT",null,13.15719099252012,null,null,"KEGG_Metacyc",null,null,"D01584",null,null,"ADT",{"$nulls":4},"NC1=NCCCS1",0.61,-1.99,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,0.009,116.04,1,2,null,9.5,{"$nulls":13},{"v":-1.98,"d":"-1.980"},{"v":-1.53,"d":"-1.530"},-0.211,0]
[751,116.04082,"C4H8N2S","allylthiourea",null,11.021365202636536,null,null,"Metacyc",{"$nulls":5},"ALLYLTHIOUREA",{"$nulls":3},"HTKFORQRBXIQHD-UHFFFAOYSA-N","NC(=S)NCC=C",0.42,0.4,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},2,0,0,0.017,116.04,2,0,null,32.8,{"$nulls":5},{"v":-3.1,"d":"-3.10"},{"v":6.4,"d":"6.40"},{"$nulls":6},{"v":0.35,"d":"0.350"},{"v":-0.64,"d":"-0.640"},-2.174,0]
[752,116.04735,"C5H8O3","3-Methyl-2-oxobutanoic acid",null,8.156629939604327,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Valine, leucine and isoleucine degradation__Valine, leucine and isoleucine biosynthesis__Pantothenate and CoA biosynthesis","map00280","C00141","LMFA01020274","HMDB00019","2-KETO-ISOVALERATE","759-05-07",1584,120,"QHKABHOOEWYVLI-UHFFFAOYSA-N","CC(C)C(=O)C(O)=O",1.31,0.94,{"v":0,"d":"0.00"},0.57,2,0,0,0.009,116.05,1,3,null,-9.7,{"$nulls":5},{"v":3.4,"d":"3.40"},{"$nulls":7},{"v":-0.81,"d":"-0.810"},{"v":-2.1,"d":"-2.100"},-2.217,0,null,"Central","Trypanocyc_TBR",null,"PfApicyc","Leishcyc","Yeastcyc","Humancyc","Ecocyc"]
[753,116.04735,"C5H8O3","5-Oxopentanoate",null,8.444066980606605,"TBR","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Lysine degradation","map00310","C03273","LMFA01060161","HMDB12233","CPD-280",null,2115,null,"VBKPPDYGFUZOAJ-UHFFFAOYSA-N","OC(=O)CCCC=O",-0.11,-0.17,{"v":0,"d":"0.00"},0.13,4,0,0,0.009,116.05,1,3,null,-6.9,{"$nulls":5},{"v":4.3,"d":"4.30"},{"v":15.1,"d":"15.10"},{"$nulls":6},{"v":-1.31,"d":"-1.310"},{"v":-3.06,"d":"-3.060"},-3.612,0,null,"Central","TBR",{"$nulls":4},"Humancyc"]
[754,116.04735,"C5H8O3","2-Oxopentanoic acid",null,8.086685531877045,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Fatty Acids and Conjugates",null,"C06255","LMFA01060004","HMDB01865","CPD-3618","1821-02-9",1262,null,"KDVFRMMRZOCFLS-UHFFFAOYSA-N","CCCC(=O)C(O)=O",1.21,0.85,{"v":0,"d":"0.00"},0.57,3,0,0,0.009,116.05,1,3,null,-9.7,{"$nulls":5},{"v":3.4,"d":"3.40"},{"$nulls":7},{"v":-0.9,"d":"-0.900"},{"v":-2.2,"d":"-2.200"},-2.315,0]
[755,116.04735,"C5H8O3","3-Oxopentanoic acid",null,8.203594097131298,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Fatty Acids and Conjugates",null,"C02233","LMFA01060005",null,"CPD-7705","10191-25-0",1648,null,"FHSUFDYFOHSYHI-UHFFFAOYSA-N","CCC(=O)CC(O)=O",0.7,0.62,{"v":0,"d":"0.00"},0.16,3,0,0,0.009,116.05,1,3,null,-7.5,{"$nulls":5},{"v":4.2,"d":"4.20"},{"v":15.1,"d":"15.10"},{"$nulls":6},{"v":-0.6,"d":"-0.600"},{"v":-2.32,"d":"-2.320"},-2.807,0]
[756,116.04735,"C5H8O3","[FA oxo(5:0)] 4-oxo-pentanoic acid",null,8.545614875852674,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Fatty Acids and Conjugates",null,null,"LMFA01060006","HMDB00720",null,"123-76-2",39149,2195,"JOOXCMJARBKPKM-UHFFFAOYSA-N","CC(=O)CCC(O)=O",-0.07,-0.13,{"v":0,"d":"0.00"},0.13,3,0,0,0.009,116.05,1,3,null,-7.3,{"$nulls":5},{"v":4.3,"d":"4.30"},{"v":19.6,"d":"19.60"},{"$nulls":6},{"v":-1.27,"d":"-1.270"},{"v":-3.02,"d":"-3.020"},-3.569,0]
[757,116.04735,"C5H8O3","2-Methylacetoaceticacid",null,8.387796635016972,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB03771","CPD-7707",null,19680,null,"GCXJINGJZAOJHR-UHFFFAOYSA-N","CC(C(C)=O)C(O)=O",0.54,0.46,{"v":0,"d":"0.00"},0.17,2,0,0,0.009,116.05,1,3,null,-7.5,{"$nulls":5},{"v":4.2,"d":"4.20"},{"v":15.8,"d":"15.80"},{"$nulls":6},{"v":-0.8,"d":"-0.800"},{"v":-2.51,"d":"-2.510"},-2.967,0]
[758,116.04735,"C5H8O3","L-tetrahydro-2-furoic acid",null,8.696918344024528,null,null,"Metacyc",{"$nulls":5},"CPD0-1572",{"$nulls":4},"OC(=O)C1CCCO1",0.08,0.05,{"v":0,"d":"0.00"},0.32,1,0,0,0.009,116.05,1,3,null,-4.2,{"$nulls":5},{"v":3.8,"d":"3.80"},{"$nulls":7},{"v":-1.46,"d":"-1.460"},{"v":-3.03,"d":"-3.030"},-3.299,0]
[759,116.04735,"C5H8O3","ethylpyruvate",null,7.807317170355492,null,null,"Metacyc",{"$nulls":5},"CPD0-2053",{"$nulls":4},"CCOC(=O)C(C)=O",1.38,0.8,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},116.05,0,2,null,-7.7,{"$nulls":5},{"v":16.9,"d":"16.90"},{"$nulls":7},{"v":0.8,"d":"0.800"},{"v":0.8,"d":"0.800"},0.802,0]
[760,116.05858,"C4H8N2O2","Diacetylhydrazine",null,10.117129557226113,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - other enzymes","map00983","C16622",{"$nulls":3},"3148-73-0",null,null,"ZLHNYIHIHQEHJQ-UHFFFAOYSA-N","CC(=O)NNC(=O)C",-1.62,-1.62,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.017,116.0585775,2,2,null,-4.617416843,{"$nulls":5},10.0527378,12.14793191,{"$nulls":6},{"v":-1.62,"d":"-1.620"},-1.621,-1.652,0]
[761,116.05858,"C4H8N2O2","formiminoalanine",null,15.050166674681028,null,null,"Metacyc",{"$nulls":5},"CPD-9013",{"$nulls":3},"PYVSCWXYQWXOMA-UHFFFAOYSA-N","CC(NC=N)C(O)=O",-1.83,-2.63,{"v":1,"d":"1.00"},{"v":0.8,"d":"0.80"},2,0,0,0.026,116.06,3,4,null,10.9,{"v":-9.9,"d":"-9.90"},{"$nulls":4},{"v":2.9,"d":"2.90"},{"$nulls":7},{"v":-2.57,"d":"-2.570"},{"v":-2.56,"d":"-2.560"},-2.569,0]
[762,116.08373,"C6H12O2","Hexanoic acid",null,7.64315062932448,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","OxidationofVeryLongChainFattyAcids",null,"C01585","LMFA01010006","HMDB00535","HEXANOATE","142-62-1",5702,111,"FUZZWVXGSFPDMH-UHFFFAOYSA-N","CCCCCC(O)=O",1.81,1.8,{"v":0,"d":"0.00"},0.03,4,0,0,0.009,116.08,1,2,{"$nulls":7},{"v":5.1,"d":"5.10"},{"$nulls":7},{"v":1.26,"d":"1.260"},{"v":-0.48,"d":"-0.480"},-1.567,0]
[763,116.08373,"C6H12O2","4-Hydroxyhexan-3-one",null,8.017960158195192,null,null,"KEGG_Metacyc",null,null,"C02948",null,null,"CPD-1132","4984-85-4",1866,null,"SKCYVGUCBRYGTE-UHFFFAOYSA-N","CCC(O)C(=O)CC",1.08,1.08,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,0.009,116.08,1,2,null,-3.5,-7.9,{"$nulls":4},13.4,18.4,{"$nulls":6},{"v":1.08,"d":"1.080"},{"v":1.08,"d":"1.080"},1.081,0]
[764,116.08373,"C6H12O2","trans-Cyclohexane-1,2-diol",null,9.146591836291387,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","map00930","C03739",null,null,"TRANS-CYCLOHEXANE-12-DIOL","1460-57-7",10722,null,"PFURGBBHAOXLIO-PHDIDXHHSA-N","O[C@@H]1CCCC[C@H]1O",0.21,0.21,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.017,116.08,2,2,null,-3.1,-3.1,{"$nulls":4},13.9,15.3,{"$nulls":6},{"v":0.21,"d":"0.210"},{"v":0.21,"d":"0.210"},0.206,0]
[765,116.08373,"C6H12O2","[FA methyl(5:0)] 4-methyl-pentanoic acid",null,7.7965243110924085,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Fatty Acids and Conjugates",null,null,"LMFA01020076","HMDB00689",null,"646-07-1",null,4191,"FGKJLKRYENPLQH-UHFFFAOYSA-N","CC(C)CCC(O)=O",1.65,1.64,{"v":0,"d":"0.00"},0.03,3,0,0,0.009,116.08,1,2,{"$nulls":7},5.1,{"$nulls":7},{"v":1.1,"d":"1.100"},{"v":-0.63,"d":"-0.630"},-1.725,0]
[766,116.08373,"C6H12O2","[FA methyl(5:0)] 2-methyl-pentanoic acid",null,7.699696315008625,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020074",{"$nulls":5},"OVBFMEVBMNZIBR-UHFFFAOYSA-N","CCCC(C)C(=O)O",1.91,{"v":1.9,"d":"1.90"},{"v":0,"d":"0.00"},0.03,3,0,0,0.009,116.0837296,1,2,{"$nulls":7},5.045469058,{"$nulls":7},1.324,-0.419,-1.482,0]
[767,116.08373,"C6H12O2","[FA methyl(5:0)] 3-methyl-pentanoic acid",null,7.7965243110924085,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020075",{"$nulls":5},"IGIDLTISMCAULB-UHFFFAOYSA-N","CCC(C)CC(=O)O",1.65,1.64,{"v":0,"d":"0.00"},0.03,3,0,0,0.009,116.0837296,1,2,{"$nulls":7},5.086507461,{"$nulls":7},1.098,-0.637,-1.726,0]
[768,116.08373,"C6H12O2","[FA ethyl(4:0)] 2-ethyl-butanoic acid",null,7.699696315008625,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020077",{"$nulls":3},410868,null,"OXQGTIUCKGYOAA-UHFFFAOYSA-N","CCC(CC)C(=O)O",1.91,{"v":1.9,"d":"1.90"},{"v":0,"d":"0.00"},0.03,3,0,0,0.009,116.0837296,1,2,{"$nulls":7},5.041897328,{"$nulls":7},1.322,-0.422,-1.483,0]
[769,116.08373,"C6H12O2","[FA dimethyl(4:0)] 2,2-dimethyl-butanoic acid",null,7.753673371569245,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020078",null,null,"595-37-9",38649,null,"VUAXHMVRKOTJKP-UHFFFAOYSA-N","CCC(C)(C)C(=O)O",2.02,2.01,{"v":0,"d":"0.00"},0.03,2,0,0,0.009,116.0837296,1,2,{"$nulls":7},5.000904058,{"$nulls":7},1.403,-0.349,-1.382,0]
[770,116.08373,"C6H12O2","[FA dimethyl(4:0)] 3,3-dimethyl-butanoic acid",null,7.95048458379336,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020079",null,null,"1070-83-3",38647,null,"MLMQPDHYNJCQAO-UHFFFAOYSA-N","CC(C)(C)CC(=O)O",1.51,{"v":1.5,"d":"1.50"},{"v":0,"d":"0.00"},0.03,2,0,0,0.009,116.0837296,1,2,{"$nulls":7},5.082917329,{"$nulls":7},0.951,-0.784,-1.872,0]
[771,116.08373,"C6H12O2","[FA hydroxy(6:0)] 2-hydroxy-hexanal",null,8.035941461794232,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000012",{"$nulls":5},"BRZMRZVKWQWYPJ-UHFFFAOYSA-N","CCCCC(C=O)O",0.78,0.78,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,0.009,116.0837296,1,2,null,-3.399017465,{"v":-7.580623403,"d":"-7.58"},{"$nulls":4},{"v":13.62599087,"d":"13.63"},{"$nulls":7},0.781,0.781,0.781,0]
[772,116.08373,"C6H12O2","[FA hydroxy(6:0)] 4-hydroxy-hexanal",null,8.252220047391503,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000013",{"$nulls":5},"HAPLZPWSLJPZBM-UHFFFAOYSA-N","CCC(CCC=O)O",0.27,0.27,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,0.009,116.0837296,1,2,null,-2.687254022,{"v":-6.946415481,"d":"-6.95"},{"$nulls":4},{"v":13.87097372,"d":"13.87"},{"v":15.62758443,"d":"15.63"},{"$nulls":6},0.266,0.266,0.266,0]
[773,116.08373,"C6H12O2","[FA hydroxy(6:0)] 5-hydroxy-hexanal",null,8.287474083319001,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000014",{"$nulls":5},"YRMUTQRWVGDUBW-UHFFFAOYSA-N","CC(CCCC=O)O",0.19,0.19,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,0.009,116.0837296,1,2,null,-1.591980767,{"v":-6.94559338,"d":"-6.95"},{"$nulls":4},{"v":15.20558054,"d":"15.21"},{"v":17.75907019,"d":"17.76"},{"$nulls":6},0.188,0.188,0.188,0]
[774,116.08373,"C6H12O2","[FA hydroxy(6:0)] 6-hydroxy-hexanal",null,5,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000015",{"$nulls":5},"FPFTWHJPEMPAGE-UHFFFAOYSA-N",{"$nulls":30},0]
[775,116.08373,"C6H12O2","Isoamyl formate",null,7.472363783432021,null,null,"KEGG",null,null,"C12293",{"$nulls":3},"110-45-2",31726,null,"XKYICAQFSCFURC-UHFFFAOYSA-N","CC(C)CCOC=O",1.48,1.48,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},116.08,0,1,null,-6.8,{"$nulls":13},{"v":1.49,"d":"1.490"},{"v":1.49,"d":"1.490"},1.485,0]
[776,116.08373,"C6H12O2","Butyl acetate",null,7.550909127182173,null,null,"KEGG",null,null,"C12304",{"$nulls":3},"123-86-4",31328,null,"DKPFZGUDAPQIHT-UHFFFAOYSA-N","CCCCOC(C)=O",1.25,1.25,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},116.08,0,1,null,-7,{"$nulls":13},{"v":1.25,"d":"1.250"},{"v":1.25,"d":"1.250"},1.246,0]
[777,116.08373,"C6H12O2","cis-Cyclohexane-1,2-diol",null,9.146591836291387,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Caprolactam degradation","map00930","C12313",{"$nulls":4},32329,null,"PFURGBBHAOXLIO-OLQVQODUSA-N","O[C@H]1CCCC[C@H]1O",0.21,0.21,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.017,116.08,2,2,null,-3.1,{"v":-3.1,"d":"-3.10"},{"$nulls":4},{"v":13.9,"d":"13.90"},{"v":15.3,"d":"15.30"},{"$nulls":6},{"v":0.21,"d":"0.210"},{"v":0.21,"d":"0.210"},0.206,0]
[778,116.09496,"C5H12N2O","5-Aminopentanamide",null,15.253765112367505,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Lysine degradation","map00310","C00990",null,"HMDB12176","5-AMINOPENTANAMIDE",null,2036,null,"OTIAVLWNTIXJDO-UHFFFAOYSA-N","NCCCCC(N)=O",-0.98,-4.02,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},4,0,0,0.017,116.09,2,2,null,9.9,{"v":-0.6,"d":"-0.60"},{"$nulls":4},{"v":16.9,"d":"16.90"},{"$nulls":7},{"v":-4,"d":"-4.000"},{"v":-3.38,"d":"-3.380"},-1.937,0,null,"Central","TBR",{"$nulls":4},"Humancyc"]
[779,116.12012,"C7H16O","heptanol",null,7.438566188751518,null,null,"Metacyc",{"$nulls":5},"CPD-9057",{"$nulls":3},"BBMCTIGTTCKYKF-UHFFFAOYSA-N","CCCCCCCO",1.83,2.14,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},5,0,0,0.009,116.12,1,1,null,-2,{"$nulls":5},{"v":16.8,"d":"16.80"},{"$nulls":7},{"v":2.14,"d":"2.140"},{"v":2.14,"d":"2.140"},2.139,0]
[780,116.13135,"C6H16N2","1,6-diaminohexane",null,25.751095571774016,null,null,"Metacyc",{"$nulls":5},"CPD-7992",{"$nulls":3},"NAQMVNRVTILPCV-UHFFFAOYSA-N","NCCCCCCN",-0.11,-6.02,{"v":2,"d":"2.00"},{"v":0,"d":"0.00"},5,0,0,0.017,116.13,2,2,null,10.5,{"v":9.9,"d":"9.90"},{"$nulls":12},{"v":-6,"d":"-6.000"},{"v":-5.16,"d":"-5.160"},-2.407,0]
[781,117.00621,"C3H3NO4","3-Nitroacrylate",null,11.577206069481758,null,null,"KEGG_Metacyc",null,null,"C02231",null,null,"3-NITROACRYLATE",null,1610,null,"MBNRADMGBBUWJK-OWOJBTEDSA-N","OC(=O)\\C=C\\[N+]([O-])=O",-0.05,-1.09,{"v":1,"d":"1.00"},1.91,2,0,0,0.009,117.01,1,4,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":2.5,"d":"2.50"},{"$nulls":7},{"v":-2.94,"d":"-2.940"},{"v":-3.56,"d":"-3.560"},-3.579,0]
[782,117.02483,"C4H7NOS","Homocysteinethiolactone",null,14.648993779110187,null,null,"HMDB",{"$nulls":4},"HMDB02287",{"$nulls":3},6594,"KIWQWJKWBHZMDT-UHFFFAOYSA-N","NC1CCSC1=O",-0.25,-3.26,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,0.009,117.02,1,2,null,7.8,{"v":-6.8,"d":"-6.80"},{"$nulls":12},{"v":-2.5,"d":"-2.500"},{"v":-0.81,"d":"-0.810"},-0.278,0]
[783,117.04259,"C4H7NO3","L-2-Amino-3-oxobutanoic acid",null,14.691793750057455,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Glycine, serine and threonine metabolism","map00260","C03508","LMFA01060172","HMDB06454","AMINO-OXOBUT",null,6156,35855,"SAUCHDKDCUROAO-VKHMYHEASA-N","CC(=O)[C@H](N)C(O)=O",-3.19,-3.19,{"v":1,"d":"1.00"},0.98,2,0,0,0.017,117.04,2,4,null,7.2,{"v":-8.1,"d":"-8.10"},{"$nulls":4},{"v":1.9,"d":"1.90"},{"v":13.2,"d":"13.20"},{"$nulls":6},{"v":-3.19,"d":"-3.190"},{"v":-3.53,"d":"-3.530"},{"v":-4.26,"d":"-4.260"},0,null,"Central","Trypanocyc_TBR","Pbcyc",null,null,"Yeastcyc","Humancyc","Ecocyc"]
[784,117.04259,"C4H7NO3","L-Aspartate 4-semialdehyde",null,15.143790207240446,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Lysine biosynthesis","map00260","C00441",null,"HMDB12249","L-ASPARTATE-SEMIALDEHYDE","15106-57-7",6194,null,"HOSWPDPVFBCLSY-VKHMYHEASA-N","N[C@@H](CC=O)C(O)=O",-3.78,-3.79,{"v":1,"d":"1.00"},0.97,3,0,0,0.017,117.04,2,4,null,9,{"v":-7.5,"d":"-7.50"},{"$nulls":4},{"v":2,"d":"2.00"},{"v":14.3,"d":"14.30"},{"$nulls":6},{"v":-3.78,"d":"-3.780"},{"v":-3.79,"d":"-3.790"},-4.055,0,null,"Central","TBR",null,"PfApicyc","Leishcyc","Yeastcyc","Humancyc","Ecocyc"]
[785,117.04259,"C4H7NO3","3-ketothreonine",null,14.691793750057455,null,null,"Metacyc",{"$nulls":5},"3-K-THR",{"$nulls":3},"SAUCHDKDCUROAO-UHFFFAOYSA-M","CC(=O)C(N)C(O)=O",-2.81,-3.19,{"v":1,"d":"1.00"},0.98,2,0,0,0.017,117.04,2,4,null,7.2,{"v":-8.1,"d":"-8.10"},{"$nulls":4},{"v":1.9,"d":"1.90"},{"v":13.2,"d":"13.20"},{"$nulls":6},{"v":-3.19,"d":"-3.190"},{"v":-3.53,"d":"-3.530"},{"v":-4.26,"d":"-4.260"},0]
[786,117.04259,"C4H7NO3","succinamate",null,9.56161934728653,null,null,"Metacyc",{"$nulls":5},"CPD-8979","638-32-4",null,null,"JDVPQXZIJDEHAN-UHFFFAOYSA-M","NC(=O)CCC(O)=O",-1.24,-1.29,{"v":0,"d":"0.00"},0.17,3,0,0,0.017,117.04,2,3,null,-1.6,{"$nulls":5},{"v":4.2,"d":"4.20"},{"v":16.1,"d":"16.10"},{"$nulls":6},{"v":-2.53,"d":"-2.530"},{"v":-4.25,"d":"-4.250"},-4.713,0]
[787,117.04259,"C4H7NO3","Acetylglycine",null,9.848083730068817,null,null,"HMDB",{"$nulls":4},"HMDB00532",{"$nulls":3},5517,"OKJIRPAQVSHGFK-UHFFFAOYSA-N","CC(=O)NCC(O)=O",-1.33,-1.51,{"v":0,"d":"0.00"},0.35,2,0,0,0.017,117.04,2,3,null,-1.6,{"$nulls":5},{"v":3.8,"d":"3.80"},{"v":15.6,"d":"15.60"},{"$nulls":6},{"v":-3.06,"d":"-3.060"},{"v":-4.6,"d":"-4.600"},-4.849,0]
[788,117.05383,"C3H7N3O2","Guanidinoacetate",null,17.476050969621255,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Arginine and proline metabolism","map00260","C00581",null,"HMDB00128","GUANIDOACETIC_ACID","352-97-6",5560,9,"BPMFZUMJYQTVII-UHFFFAOYSA-N","NC(=N)NCC(O)=O",-3.36,-3.52,{"v":1,"d":"1.00"},0.58,2,0,0,0.034,117.05,4,5,null,12.2,{"v":-3.1,"d":"-3.10"},{"$nulls":4},{"v":3.4,"d":"3.40"},{"$nulls":7},{"v":-3.36,"d":"-3.360"},{"v":-3.36,"d":"-3.360"},-3.361,0,null,"Central","TBR",{"$nulls":4},"Humancyc"]
[789,117.05785,"C8H7N","Indole",null,7.928774980309372,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Tryptophan metabolism__Phenylalanine, tyrosine and tryptophan biosynthesis__Benzoxazinone biosynthesis","map00380","C00463",null,"HMDB00738","INDOLE","120-72-9",5900,286,"SIKJAQJRHWYJAI-UHFFFAOYSA-N","N1C=CC2=C1C=CC=C2",2.07,2.07,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,2,0,0.009,117.06,1,0,{"$nulls":7},{"v":16.4,"d":"16.40"},{"$nulls":7},{"v":2.07,"d":"2.070"},{"v":2.07,"d":"2.070"},2.072,0,null,"Central","TBR",null,"PfApicyc","Leishcyc",null,"Humancyc","Ecocyc"]
[790,117.05785,"C8H7N","Phenylacetonitrile",null,7.674364103114767,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Styrene degradation","map00643","C16074",null,null,"PHENYLACETONITRILE","140-29-4",25979,null,"SUSQOBVLVYHIEX-UHFFFAOYSA-N","N#CCC1=CC=CC=C1",1.52,1.67,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},117.06,0,1,{"$nulls":7},{"v":14.3,"d":"14.30"},{"$nulls":7},{"v":1.67,"d":"1.670"},{"v":1.67,"d":"1.670"},1.669,0,null,null,"TBR"]
[791,117.07898,"C5H11NO2","L-Valine",14.04,13.450389642781593,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Valine, leucine and isoleucine degradation__Valine, leucine and isoleucine biosynthesis__Penicillin and cephalosporin biosynthesis__Propanoate metabolism__Pantothenate and CoA biosynthesis","map00280","C00183",null,"HMDB00883","VAL","72-18-4",6321,35,"KZSNJWFQEVHDMF-BYPYZUCNSA-N","CC(C)[C@H](N)C(O)=O",-2.09,-2.14,{"v":1,"d":"1.00"},0.86,2,0,0,0.017,117.08,2,3,null,9.6,{"$nulls":5},{"v":2.7,"d":"2.70"},{"$nulls":7},{"v":-2.09,"d":"-2.090"},{"v":-2.09,"d":"-2.090"},-2.179,0,null,"Central","Trypanocyc_TBR",null,"PfApicyc","Leishcyc","Yeastcyc","Humancyc","Ecocyc"]
[792,117.07898,"C5H11NO2","Betaine",null,13.540036202677756,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","map00260","C00719",null,"HMDB00043","BETAINE","107-43-7",17750,287,"KWIUHFFTVRNATP-UHFFFAOYSA-N","C[N+](C)(C)CC([O-])=O",-4.49,-3.88,{"v":1,"d":"1.00"},1.95,2,0,0,{"v":0,"d":"0.000"},117.08,0,2,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":2.3,"d":"2.30"},{"$nulls":7},{"v":-3.86,"d":"-3.860"},{"v":-3.86,"d":"-3.860"},-3.861,0,null,"Central","Trypanocyc_TBR",null,"PfApicyc",null,null,"Humancyc","Ecocyc"]
[793,117.07898,"C5H11NO2","5-Aminopentanoate",null,14.16724425970427,"TBR","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Lysine degradation__Arginine and proline metabolism","map00310","C00431","LMFA01100040","HMDB03355","5-AMINOPENTANOATE","660-88-8",2037,6902,"JJMDCOVWQOJGCB-UHFFFAOYSA-N","NCCCCC(O)=O",-2.89,-3.18,{"v":1,"d":"1.00"},0.07,4,0,0,0.017,117.08,2,3,null,10.2,{"$nulls":5},{"v":4.7,"d":"4.70"},{"$nulls":7},{"v":-2.92,"d":"-2.920"},{"v":-2.89,"d":"-2.890"},-2.909,0,null,"Central","TBR",{"$nulls":4},"Humancyc"]
[795,117.07898,"C5H11NO2","4-Methylaminobutyrate",null,14.387972124214702,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Nicotinate and nicotinamide metabolism","map00760","C15987",null,null,"CPD-124","1119-48-8",null,null,"AOKCDAVWJLOAHG-UHFFFAOYSA-N","CNCCCC(O)=O",-2.79,-3.36,{"v":1,"d":"1.00"},0.07,4,0,0,0.017,117.08,2,3,null,10.6,{"$nulls":5},{"v":4.6,"d":"4.60"},{"$nulls":7},{"v":-2.93,"d":"-2.930"},{"v":-2.9,"d":"-2.900"},-2.904,0,null,null,"TBR"]
[794,117.07898,"C5H11NO2","[FA amino(5:0)] 2S-amino-pentanoic acid",null,13.082798298071877,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","CCC[C@H](N)C(O)=O",-2.01,-2.06,{"v":1,"d":"1.00"},0.86,3,0,0,0.017,117.08,2,3,null,9.5,{"$nulls":5},{"v":2.7,"d":"2.70"},{"$nulls":7},{"v":-2.01,"d":"-2.010"},{"v":-2.01,"d":"-2.010"},-2.113,0,null,"Central"]
[796,117.07898,"C5H11NO2","D-Norvaline",null,13.082798298071877,null,null,"KEGG_Metacyc",null,null,"C01799",null,null,"CPD0-1950","2013-12-09",4217,null,"SNDPXSYFESPGGJ-SCSAIBSYSA-N","CCC[C@@H](N)C(O)=O",-2.01,-2.06,{"v":1,"d":"1.00"},0.86,3,0,0,0.017,117.08,2,3,null,9.5,{"$nulls":5},2.7,{"$nulls":7},{"v":-2.01,"d":"-2.010"},{"v":-2.01,"d":"-2.010"},-2.113,0]
[797,117.07898,"C5H11NO2","D-Valine",null,13.450389642781593,null,null,"KEGG_Metacyc",null,null,"C06417",null,null,"CPD-3642","640-68-6",4261,null,"KZSNJWFQEVHDMF-SCSAIBSYSA-N","CC(C)[C@@H](N)C(O)=O",-2.09,-2.14,{"v":1,"d":"1.00"},0.86,2,0,0,0.017,117.08,2,3,null,9.6,{"$nulls":5},2.7,{"$nulls":7},{"v":-2.09,"d":"-2.090"},{"v":-2.09,"d":"-2.090"},-2.179,0]
[798,117.07898,"C5H11NO2","Amyl nitrite",null,7.253493251885662,null,"Xenobiotics Drugs etc","KEGG_HMDB",null,null,"C07457",null,"HMDB01382",null,"110-46-3",2691,null,"OWFXIOWLTKNBAP-UHFFFAOYSA-N","CC(C)CCON=O",2.16,2.16,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},117.08,0,2,null,-1.8,{"$nulls":13},{"v":2.16,"d":"2.160"},{"v":2.16,"d":"2.160"},2.155,0]
[799,117.07898,"C5H11NO2","[FA amino(5:0)] 4R-aminopentanoic acid",null,14.4702498246482,null,"Lipids: Fatty Acyls","Lipidmaps","Amino Fatty Acids",null,null,"LMFA01100021",{"$nulls":5},"ABSTXSZPGHDTAF-SCSAIBSYSA-N","CC(CCC(=O)O)N",-2.7,-3.17,{"v":1,"d":"1.00"},0.07,3,0,0,0.017,117.0789786,2,3,null,10.44055057,{"$nulls":5},{"v":4.625802154,"d":"4.63"},{"$nulls":7},{"v":-2.74,"d":"-2.740"},-2.703,-2.716,0]
[800,117.07898,"C5H11NO2","[FA amino(5:0)] 4S-aminopentanoic acid",null,14.4702498246482,null,"Lipids: Fatty Acyls","Lipidmaps","Amino Fatty Acids",null,null,"LMFA01100022",{"$nulls":5},"ABSTXSZPGHDTAF-BYPYZUCNSA-N","CC(CCC(=O)O)N",-2.7,-3.17,{"v":1,"d":"1.00"},0.07,3,0,0,0.017,117.0789786,2,3,null,10.44055057,{"$nulls":5},{"v":4.625802154,"d":"4.63"},{"$nulls":7},{"v":-2.74,"d":"-2.740"},-2.703,-2.716,0]
[801,117.07898,"C5H11NO2","[FA amino(5:0)] 4-amino-pentanoic acid",null,14.4702498246482,null,"Lipids: Fatty Acyls","Lipidmaps","Amino Fatty Acids",null,null,"LMFA01100023",{"$nulls":5},"ABSTXSZPGHDTAF-UHFFFAOYSA-N","CC(CCC(=O)O)N",-2.7,-3.17,{"v":1,"d":"1.00"},0.07,3,0,0,0.017,117.0789786,2,3,null,10.44055057,{"$nulls":5},{"v":4.625802154,"d":"4.63"},{"$nulls":7},{"v":-2.74,"d":"-2.740"},-2.703,-2.716,0]
[802,117.07898,"C5H11NO2","2-Amino-2-methylbutanoate",null,13.371246658718713,null,null,"KEGG",null,null,"C03571",{"$nulls":6},"GCHPUFAZSONQIV-UHFFFAOYSA-N","CCC(C)(N)C(O)=O",-2.02,-2.07,{"v":1,"d":"1.00"},0.87,2,0,0,0.017,117.08,2,3,null,9.8,{"$nulls":5},{"v":2.7,"d":"2.70"},{"$nulls":7},{"v":-2.02,"d":"-2.020"},{"v":-2.02,"d":"-2.020"},-2.084,0]
[803,117.07898,"C5H11NO2","4-methylmorpholine N-Oxide",null,11.547989498424247,null,null,"Metacyc",{"$nulls":5},"CPD0-1961","7529-22-8",null,null,"LFTLOKWAGJYHHR-UHFFFAOYSA-N","C[N+]1([O-])CCOCC1",-0.79,-1.15,1.03,{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},117.08,0,2,1,1.9,{"v":-7.5,"d":"-7.50"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":18.4,"d":"18.40"},{"$nulls":7},{"v":-1.15,"d":"-1.150"},{"v":-1.15,"d":"-1.150"},-1.153,0]
[804,117.07898,"C5H11NO2","N,N-dimethyl-&beta;-alanine",null,13.740469592626358,null,null,"Metacyc",{"$nulls":5},"CPD-6142",{"$nulls":4},"CN(C)CCC(O)=O",-2.79,-3.31,{"v":1,"d":"1.00"},0.27,3,0,0,0.009,117.08,1,3,null,9.4,{"$nulls":5},{"v":3.9,"d":"3.90"},{"$nulls":7},{"v":-2.96,"d":"-2.960"},{"v":-2.96,"d":"-2.960"},-3.057,0]
[805,117.07898,"C5H11NO2","1-nitropentane",null,8.80306836485482,null,null,"Metacyc",{"$nulls":5},"CPD-8140",{"$nulls":3},"BVALZCVRLDMXOQ-UHFFFAOYSA-N","CCCCC[N+]([O-])=O",1.89,1.79,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},4,0,0,{"v":0,"d":"0.000"},117.08,0,2,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":9.2,"d":"9.20"},{"$nulls":7},{"v":1.79,"d":"1.790"},{"v":1.78,"d":"1.780"},1.557,0]
[806,117.07898,"C5H11NO2","N-Methyl-a-aminoisobutyricacid",null,13.66550856606724,null,null,"HMDB",{"$nulls":4},"HMDB02141",{"$nulls":3},6508,"DLAMVQGYEVKIRE-UHFFFAOYSA-N","CNC(C)(C)C(O)=O",-2.32,-2.34,{"v":1,"d":"1.00"},0.95,2,0,0,0.017,117.08,2,3,null,10.5,{"$nulls":5},{"v":2.2,"d":"2.20"},{"$nulls":7},{"v":-2.32,"d":"-2.320"},{"v":-2.32,"d":"-2.320"},-2.333,0]
[807,117.09021,"C4H11N3O","N-carbamoyldiaminopropane",null,18.280279621745148,null,null,"Metacyc",{"$nulls":5},"N-CARBAMOYLDIAMINOPROPANE",{"$nulls":3},"MXURTTXZWPAHAH-UHFFFAOYSA-O","NCCCNC(N)=O",-1.8,-4.91,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},3,0,0,0.026,117.09,3,2,null,9.8,{"v":-1.8,"d":"-1.80"},{"$nulls":4},{"v":15.8,"d":"15.80"},{"$nulls":7},{"v":-4.89,"d":"-4.890"},{"v":-4.16,"d":"-4.160"},-2.711,0]
[808,117.11536,"C6H16NO","2-Methylcholine",null,15.1556145883879,null,null,"KEGG_Metacyc",null,null,"C02224",null,null,"CPD-639",null,1202,null,"JPKKMFOXWKNEEN-UHFFFAOYSA-N","CC(O)C[N+](C)(C)C",-4.25,-4.25,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},2,0,0,0.008,118.12,1,1,1,-3.3,{"$nulls":5},{"v":13.8,"d":"13.80"},{"$nulls":7},{"v":-4.25,"d":"-4.250"},{"v":-4.25,"d":"-4.250"},-4.246,0]
[809,117.91438,"CHCl3","Chloroform",null,7.709422975403135,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","ClC(Cl)Cl",1.83,1.83,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},117.91,0,0,{"$nulls":15},{"v":1.83,"d":"1.830"},{"v":1.83,"d":"1.830"},1.825,0]
[810,117.93582,"CrH2O4","chromate",null,10.976508397077163,null,null,"Metacyc",{"$nulls":5},"CPD-4422",null,35404,null,"MLRLOWJKLCLSNH-UHFFFAOYSA-M","O[Cr](O)(=O)=O",-2.53,-2.53,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.017,117.94,2,4,{"$nulls":7},{"v":11.8,"d":"11.80"},{"v":16.2,"d":"16.20"},{"$nulls":6},{"v":-2.53,"d":"-2.530"},{"v":-2.53,"d":"-2.530"},-2.526,0]
[811,117.99023,"C3H2O5","Oxomalonate",null,10.59381455934105,null,null,"KEGG_Metacyc",null,null,"C00830",null,null,"OXOMALONATE","473-90-5",7850,null,"XEEVLJKYYUVTRC-UHFFFAOYSA-N","OC(=O)C(=O)C(O)=O",0.03,-2.75,{"v":0,"d":"0.00"},1.85,2,0,0,0.017,117.99,2,5,{"$nulls":7},{"v":1.6,"d":"1.60"},{"v":2.7,"d":"2.70"},{"$nulls":6},{"v":-6.09,"d":"-6.090"},{"v":-7,"d":"-7.000"},-7.033,0]
[812,118.02009,"C3H6N2OS","N-Nitroso-1,3-thiazolidine",null,8.569314599422515,null,null,"KEGG",null,null,"C11119",{"$nulls":3},"73870-33-4",null,null,"PROHBUGJUQHONA-UHFFFAOYSA-N","O=NN1CCSC1",0.3,0.29,0.21,{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},118.02,0,2,null,2.9,{"$nulls":13},{"v":0.31,"d":"0.310"},{"v":0.31,"d":"0.310"},0.305,0]
[813,118.02661,"C4H6O4","Succinate",null,9.179277484363512,"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","map00020","C00042","LMFA01170043","HMDB00254","SUC","110-15-6",9304,114,"KDYFGRWQOYBRFD-UHFFFAOYSA-N","OC(=O)CCC(O)=O",-0.4,-0.67,{"v":0,"d":"0.00"},0.48,3,0,0,0.017,118.03,2,4,{"$nulls":7},{"v":3.6,"d":"3.60"},{"v":5.7,"d":"5.70"},{"$nulls":6},{"v":-2.55,"d":"-2.550"},{"v":-5.47,"d":"-5.470"},-7.032,0,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc","Leishcyc","Yeastcyc","Humancyc","Ecocyc"]
[814,118.02661,"C4H6O4","Methylmalonate",null,9.401525034544534,"TBR","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism__Valine, leucine and isoleucine degradation__Propanoate metabolism","map00240","C02170",null,"HMDB00202","CPD-546","516-05-2",6881,3712,"ZIYVHBGGAOATLY-UHFFFAOYSA-N","CC(C(O)=O)C(O)=O",0.21,-0.85,{"v":0,"d":"0.00"},0.92,2,0,0,0.017,118.03,2,4,{"$nulls":7},{"v":2.5,"d":"2.50"},{"v":6.3,"d":"6.30"},{"$nulls":6},{"v":-2.77,"d":"-2.770"},{"v":-4.47,"d":"-4.470"},-5.995,0,null,"Central","TBR"]
[815,118.02661,"C4H6O4","Methyl oxalate",null,7.9275988346282125,null,null,"KEGG",null,null,"C10900",{"$nulls":3},"553-90-2",null,null,"LOMVENUNSWAXEN-UHFFFAOYSA-N","COC(=O)C(=O)OC",0.49,0.49,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},118.03,0,2,null,-8,{"$nulls":13},{"v":0.5,"d":"0.500"},{"v":0.5,"d":"0.500"},0.495,0]
[816,118.02661,"C4H6O4","2-keto-4-hydroxybutyrate",null,9.465131692179966,null,null,"Metacyc",{"$nulls":5},"CPD0-1310",{"$nulls":3},"PUWWONYMIXRVQF-UHFFFAOYSA-M","OCCC(=O)C(O)=O",-0.37,-1.2,{"v":0,"d":"0.00"},{"v":0.8,"d":"0.80"},3,0,0,0.017,118.03,2,4,null,-2.5,{"v":-9.7,"d":"-9.70"},{"$nulls":4},{"v":2.9,"d":"2.90"},{"v":15.8,"d":"15.80"},{"v":17.2,"d":"17.20"},{"$nulls":5},{"v":-3.06,"d":"-3.060"},{"v":-4,"d":"-4.000"},-4.043,0]
[817,118.02661,"C4H6O4","D,L-malic semialdehyde",null,9.643621847859535,null,null,"Metacyc","carnitine degradation III",{"$nulls":4},"CPD-5682",{"$nulls":3},"QWHDXIUUXWGQME-UHFFFAOYSA-M","OC(CC(O)=O)C=O",-1.52,-1.44,{"v":0,"d":"0.00"},0.32,3,0,0,0.017,118.03,2,4,null,-3.5,{"v":-7.6,"d":"-7.60"},{"$nulls":4},{"v":3.8,"d":"3.80"},{"v":13.7,"d":"13.70"},{"v":14.8,"d":"14.80"},{"$nulls":5},{"v":-2.96,"d":"-2.960"},{"v":-4.53,"d":"-4.530"},-4.792,0]
[818,118.02661,"C4H6O4","Erythrono-1-4-lactone",null,10.196892516810422,null,null,"HMDB",{"$nulls":4},"HMDB00349",{"$nulls":3},5338,"SGMJBNSHAZVGMC-PWNYCUMCSA-N","O[C@@H]1COC(=O)[C@@H]1O",-1.48,-1.48,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.017,118.03,2,3,null,-3.6,{"v":-4.3,"d":"-4.30"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":11.7,"d":"11.70"},{"v":14,"d":"14.00"},{"$nulls":6},{"v":-1.49,"d":"-1.490"},{"v":-1.49,"d":"-1.490"},-1.486,0]
[819,118.02661,"C4H6O4","Threonolactone",null,10.196892516810422,null,null,"HMDB",{"$nulls":4},"HMDB00940",{"$nulls":3},5888,"SGMJBNSHAZVGMC-STHAYSLISA-N","O[C@H]1COC(=O)[C@@H]1O",-1.48,-1.48,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.017,118.03,2,3,null,-3.6,{"v":-4.3,"d":"-4.30"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":11.7,"d":"11.70"},{"v":14,"d":"14.00"},{"$nulls":6},{"v":-1.49,"d":"-1.490"},{"v":-1.49,"d":"-1.490"},-1.486,0]
[820,118.03784,"C3H6N2O3","Allophanic acid, methyl ester",null,9.562183924730038,null,null,"KEGG",null,null,"C10899",{"$nulls":3},"761-89-7",null,null,"ICYIIEFSHYSYRV-UHFFFAOYSA-N","COC(=O)NC(N)=O",-0.76,-0.76,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.017,118.04,2,2,null,-9.6,{"$nulls":5},{"v":10.6,"d":"10.60"},{"v":19.4,"d":"19.40"},{"$nulls":6},{"v":-0.76,"d":"-0.760"},{"v":-0.76,"d":"-0.760"},-0.766,0]
[821,118.03784,"C3H6N2O3","N-carbamoylglycine",null,10.618512674948152,null,null,"Metacyc",{"$nulls":5},"N-CARBAMOYLGLYCINE",{"$nulls":3},"KZVRXPPUJQRGFN-UHFFFAOYSA-M","NC(=O)NCC(O)=O",-1.52,-1.9,{"v":0,"d":"0.00"},0.42,2,0,0,0.025,118.04,3,3,null,-2.7,{"$nulls":5},{"v":3.6,"d":"3.60"},{"v":14.9,"d":"14.90"},{"$nulls":6},{"v":-3.52,"d":"-3.520"},{"v":-4.99,"d":"-4.990"},-5.185,0]
[822,118.04187,"C8H6O","Benzofuran",null,7.601339358721572,null,null,"KEGG",null,null,"C14512",{"$nulls":3},"271-89-6",34570,null,"IANQTJSKSUMEQM-UHFFFAOYSA-N","c1cc2ccccc2o1",2.13,2.13,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,2,0,{"v":0,"d":"0.000"},118.04,0,0,null,-3.4,{"$nulls":13},{"v":2.13,"d":"2.130"},{"v":2.13,"d":"2.130"},2.132,0]
[823,118.04579,"C5H11OS","3-dimethylsulfoniopropionaldehyde",null,10.51207517938893,null,null,"Metacyc","dimethylsulfoniopropionate biosynthesis I (Wollastonia) __ dimethylsulfoniopropionate biosynthesis II (Spartina)",{"$nulls":4},"CPD-10472",{"$nulls":3},"OISJAAYQHIBAQP-UHFFFAOYSA-N","C[S+](C)CCC=O",-1.09,-0.62,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},119.05,0,1,1,-7,{"$nulls":5},{"v":14.3,"d":"14.30"},{"$nulls":7},{"v":-0.63,"d":"-0.630"},{"v":-0.63,"d":"-0.630"},-0.625,0]
[824,{"v":118.0531,"d":"118.05310"},"C7H6N2","Benzimidazole",null,7.88684199043153,null,null,"KEGG_Metacyc",null,null,"C02009",null,null,"BENZIMIDAZOLE","51-17-2",3028,null,"HYZJCKYKOHLVJF-UHFFFAOYSA-N","c1nc2ccccc2n1",1.48,1.47,0.03,{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},117.05,0,2,null,2.1,{"v":-4.7,"d":"-4.70"},{"$nulls":12},{"v":1.48,"d":"1.480"},{"v":1.48,"d":"1.480"},1.482,0]
[825,118.06299,"C5H10O3","5-Hydroxypentanoate",null,8.76404967950151,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Fatty Acids and Conjugates",null,"C02804","LMFA01050010",null,"5-HYDROXYPENTANOATE",null,2080,null,"PHOJOSOUIAQEDH-UHFFFAOYSA-N","OCCCCC(O)=O",-0.07,-0.1,{"v":0,"d":"0.00"},0.07,4,0,0,0.017,118.06,2,3,null,-2,{"$nulls":5},{"v":4.6,"d":"4.60"},{"v":16.9,"d":"16.90"},{"$nulls":6},{"v":-1.03,"d":"-1.030"},{"v":-2.8,"d":"-2.800"},-3.546,0]
[826,118.06299,"C5H10O3","[FA hydroxy(5:0)] 2-hydroxy-pentanoic acid",null,8.631316910571554,null,"Lipids: Fatty Acyls","Metacyc_Lipidmaps_HMDB","Fatty Acids and Conjugates",null,null,"LMFA01050007","HMDB01863","CPD-12252",{"$nulls":3},"JRHWHSJDIILJAT-UHFFFAOYSA-N","CCCC(O)C(O)=O",{"v":0.5,"d":"0.50"},0.41,{"v":0,"d":"0.00"},0.19,3,0,0,0.017,118.06,2,3,null,-3.8,{"$nulls":5},4.1,14.3,{"$nulls":6},{"v":-0.88,"d":"-0.880"},{"v":-2.58,"d":"-2.580"},-3.014,0]
[827,118.06299,"C5H10O3","[FA hydroxy(5:0)] 3-hydroxy-pentanoic acid",null,8.79189929586631,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Fatty Acids and Conjugates",null,null,"LMFA01050008","HMDB00531",{"$nulls":3},5516,"REKYPYSUBKSCAT-UHFFFAOYSA-N","CCC(O)CC(O)=O",0.14,0.1,{"v":0,"d":"0.00"},0.08,3,0,0,0.017,118.06,2,3,null,-2.8,{"$nulls":5},{"v":4.6,"d":"4.60"},{"v":15.3,"d":"15.30"},{"$nulls":6},{"v":-0.85,"d":"-0.850"},{"v":-2.63,"d":"-2.630"},-3.344,0]
[828,118.06299,"C5H10O3","[FA hydroxy(5:0)] 4-hydroxy-pentanoic acid",null,8.911318046979693,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050009",{"$nulls":3},384413,null,"FMHKPLXYWVCLME-UHFFFAOYSA-N","CC(CCC(=O)O)O",-0.1,-0.13,{"v":0,"d":"0.00"},0.07,3,0,0,0.017,118.0629942,2,3,null,-2.517503905,{"$nulls":5},{"v":4.592983402,"d":"4.59"},{"v":15.6720905,"d":"15.67"},{"$nulls":6},-1.055,-2.831,-3.574,0]
[829,118.06299,"C5H10O3","2-Methyl-3-hydroxybutyricacid",null,8.91331526600085,null,null,"HMDB",{"$nulls":4},"HMDB00354",null,"473-86-9",null,3786,"VEXDRERIMPLZLU-UHFFFAOYSA-N","CC(O)C(C)C(O)=O",0.16,0.12,{"v":0,"d":"0.00"},0.09,2,0,0,0.017,118.06,2,3,null,-2.8,{"$nulls":5},{"v":4.5,"d":"4.50"},{"v":15.3,"d":"15.30"},{"$nulls":6},{"v":-0.87,"d":"-0.870"},{"v":-2.64,"d":"-2.640"},-3.328,0]
[830,118.06299,"C5H10O3","2-Ethylhydracrylicacid",null,8.77103246731253,null,null,"HMDB",{"$nulls":4},"HMDB00396",{"$nulls":3},3785,"ZMZQVAUJTDKQGE-UHFFFAOYSA-N","CCC(CO)C(O)=O",0.18,0.14,{"v":0,"d":"0.00"},0.09,3,0,0,0.017,118.06,2,3,null,-2.7,{"$nulls":5},{"v":4.5,"d":"4.50"},{"v":15.5,"d":"15.50"},{"$nulls":6},{"v":-0.84,"d":"-0.840"},{"v":-2.61,"d":"-2.610"},{"v":-3.3,"d":"-3.300"},0]
[831,118.06299,"C5H10O3","2-Hydroxy-3-methylbutyricacid",null,8.79893680669172,null,null,"HMDB",{"$nulls":4},"HMDB00407",{"$nulls":3},5396,"NGEWQZIDQIYUNV-BYPYZUCNSA-N","CC(C)[C@H](O)C(O)=O",0.42,0.33,{"v":0,"d":"0.00"},0.19,2,0,0,0.017,118.06,2,3,null,-3.9,{"$nulls":5},{"v":4.1,"d":"4.10"},{"v":14.1,"d":"14.10"},{"$nulls":6},{"v":-0.96,"d":"-0.960"},{"v":-2.66,"d":"-2.660"},-3.094,0]
[832,118.06299,"C5H10O3","3-Hydroxy-2-methyl-[S-(R-R)]-butanoicacid",null,8.91331526600085,null,null,"HMDB",{"$nulls":4},"HMDB00410",{"$nulls":3},5399,"VEXDRERIMPLZLU-QWWZWVQMSA-N","C[C@@H](O)[C@@H](C)C(O)=O",0.16,0.12,{"v":0,"d":"0.00"},0.09,2,0,0,0.017,118.06,2,3,null,-2.8,{"$nulls":5},{"v":4.5,"d":"4.50"},{"v":15.3,"d":"15.30"},{"$nulls":6},{"v":-0.87,"d":"-0.870"},{"v":-2.64,"d":"-2.640"},-3.328,0]
[833,118.06299,"C5H10O3","Erythronilicacid",null,8.91331526600085,null,null,"HMDB",{"$nulls":4},"HMDB00642",{"$nulls":3},5615,"VEXDRERIMPLZLU-DMTCNVIQSA-N","C[C@H](O)[C@@H](C)C(O)=O",0.16,0.12,{"v":0,"d":"0.00"},0.09,2,0,0,0.017,118.06,2,3,null,-2.8,{"$nulls":5},{"v":4.5,"d":"4.50"},{"v":15.3,"d":"15.30"},{"$nulls":6},{"v":-0.87,"d":"-0.870"},{"v":-2.64,"d":"-2.640"},-3.328,0]
[834,118.06299,"C5H10O3","3-Hydroxyisovalericacid",null,9.052719322257003,null,"Lipids: Fatty Acyls","HMDB",{"$nulls":4},"HMDB00754",{"$nulls":3},5722,"AXFYFNCPONWUHW-UHFFFAOYSA-N","CC(C)(O)CC(O)=O",-0.11,-0.14,{"v":0,"d":"0.00"},0.08,2,0,0,0.017,118.06,2,3,null,-2.7,{"$nulls":5},{"v":4.6,"d":"4.60"},{"v":15.4,"d":"15.40"},{"$nulls":6},{"v":-1.1,"d":"-1.100"},{"v":-2.87,"d":"-2.870"},-3.586,0]
[835,118.06299,"C5H10O3","2-Hydroxy-2-methylbutyricacid",null,8.767902787322344,null,null,"HMDB",{"$nulls":4},"HMDB01987",{"$nulls":3},6416,"MBIQENSCDNJOIY-UHFFFAOYSA-N","CCC(C)(O)C(O)=O",0.48,0.39,{"v":0,"d":"0.00"},{"v":0.2,"d":"0.20"},2,0,0,0.017,118.06,2,3,null,-3.9,{"$nulls":5},{"v":4.1,"d":"4.10"},{"v":14.1,"d":"14.10"},{"$nulls":6},{"v":-0.93,"d":"-0.930"},{"v":-2.62,"d":"-2.620"},-3.028,0]
[836,118.06299,"C5H10O3","4-Hydroxyisovalericacid",null,8.937046131016732,null,null,"HMDB",{"$nulls":4},"HMDB02011",{"$nulls":3},6434,"ZGYGEPZZMAXSKH-UHFFFAOYSA-N","CC(CO)CC(O)=O",-0.15,-0.18,{"v":0,"d":"0.00"},0.08,3,0,0,0.017,118.06,2,3,null,-2.6,{"$nulls":5},{"v":4.6,"d":"4.60"},{"v":15.5,"d":"15.50"},{"$nulls":6},{"v":-1.11,"d":"-1.110"},{"v":-2.89,"d":"-2.890"},-3.626,0]
[837,118.07423,"C4H10N2O2","L-2,4-Diaminobutanoate",null,32.83484478262262,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","map00260","C03283",null,"HMDB02362","CPD-470","1758-80-1",6154,null,"OGNSCSPNOLGXSM-VKHMYHEASA-N","NCC[C@H](N)C(O)=O",-4.24,-7.12,{"v":2,"d":"2.00"},{"v":0.9,"d":"0.90"},3,0,0,0.025,118.07,3,4,null,10.3,{"v":8.3,"d":"8.30"},{"$nulls":4},{"v":2.5,"d":"2.50"},{"$nulls":7},{"v":-6.69,"d":"-6.690"},{"v":-5.06,"d":"-5.060"},-4.241,0,null,"Central","TBR"]
[838,118.07423,"C4H10N2O2","3-Methylamino-L-alanine",null,30.90378386975139,null,null,"KEGG",null,null,"C08291",{"$nulls":3},"15920-93-1",null,null,"UJVHVMNGOZXSOZ-VKHMYHEASA-N","CNC[C@H](N)C(O)=O",-3.91,-6.58,{"v":2,"d":"2.00"},0.97,3,0,0,0.025,118.07,3,4,null,9.9,{"v":6.6,"d":"6.60"},{"$nulls":4},{"v":2,"d":"2.00"},{"$nulls":7},{"v":-5.02,"d":"-5.020"},{"v":-3.95,"d":"-3.950"},-3.934,0]
[839,118.07423,"C4H10N2O2","L-threonine amide",null,18.78924787600441,null,null,"Metacyc",{"$nulls":5},"CPD0-1351",{"$nulls":3},"PZUOEYPTQJILHP-STYMGOOTSA-O","CC(O)C(N)C(N)=O",-2.07,-5.03,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},2,0,0,0.025,118.07,3,3,null,7.9,{"v":-2.9,"d":"-2.90"},{"v":-5.3,"d":"-5.30"},{"$nulls":3},{"v":14.7,"d":"14.70"},{"v":16.4,"d":"16.40"},{"$nulls":6},{"v":-4.35,"d":"-4.350"},{"v":-2.66,"d":"-2.660"},-2.051,0]
[840,118.07825,"C9H10","alpha-Methylstyrene",null,7.228415405261188,null,null,"KEGG",null,null,"C14395",{"$nulls":3},"98-83-9",null,null,"XYLMUPLGERFSHI-UHFFFAOYSA-N","CC(=C)c1ccccc1",3.01,3.01,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},118.08,0,0,{"$nulls":15},{"v":3.01,"d":"3.010"},{"v":3.01,"d":"3.010"},3.009,0]
[841,118.11061,"C5H14N2O","N-hydroxycadaverine",null,24.39579504677707,null,null,"Metacyc",{"$nulls":5},"CPD-11953",null,50440,null,null,"NCCCCCNO",-0.52,-4.89,1.97,{"v":0,"d":"0.00"},5,0,0,0.025,118.11,3,3,null,10.2,{"v":5.1,"d":"5.10"},{"v":-2.3,"d":"-2.30"},{"$nulls":3},{"v":16.1,"d":"16.10"},{"$nulls":7},{"v":-3.45,"d":"-3.450"},{"v":-2.9,"d":"-2.900"},-1.517,0]
[842,118.89492,"Sn","Sn2+",null,11.00843672838813,null,null,"Metacyc",{"$nulls":5},"CPD-1490",null,30475,null,"IUTCEZPPWBHGIX-UHFFFAOYSA-N","[Sn++]",-0.5,-0.5,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},119.9,0,0,1,{"$nulls":14},{"v":-0.5,"d":"-0.500"},{"v":-0.5,"d":"-0.500"},{"v":-0.5,"d":"-0.500"},0]
[843,{"v":118.9177,"d":"118.91770"},"[MnO4]-","Permanganate",null,9.676834283005485,null,null,"HMDB",{"$nulls":4},"HMDB01417",{"$nulls":4},"NPDODHDPVPPRDJ-UHFFFAOYSA-N","[O-][Mn](=O)(=O)=O",-2.34,-2.34,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},118.92,0,4,{"$nulls":6},{"v":1,"d":"1.00"},{"v":11.4,"d":"11.40"},{"$nulls":7},{"v":-2.34,"d":"-2.340"},{"v":-2.34,"d":"-2.340"},-2.342,0]
[845,119.02186,"C3H5NO4","beta-Nitropropanoate",null,10.974606678648613,"TBR","Amino Acid Metabolism","KEGG_Metacyc","beta-Alanine metabolism","map00410","C05669",null,null,"CPD-8147","504-88-1",10434,null,"WBLZUCOIBUDNBV-UHFFFAOYSA-N","OC(=O)CC[N+]([O-])=O",-0.27,-0.68,{"v":1,"d":"1.00"},1.61,3,0,0,0.008,119.02,1,4,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":3.3,"d":"3.30"},{"v":8.9,"d":"8.90"},{"$nulls":6},{"v":-2.45,"d":"-2.450"},{"v":-3.7,"d":"-3.700"},-4.133,0,null,"Central","TBR"]
[844,119.02186,"C3H5NO4","Aminomalonate",null,16.442298577968984,null,null,"KEGG_Metacyc_HMDB",null,null,"C00872",null,"HMDB01147","AMINOMALONATE",null,2656,null,"JINBYESILADKFW-UHFFFAOYSA-N","NC(C(O)=O)C(O)=O",-3.56,-3.77,{"v":1,"d":"1.00"},{"v":1.4,"d":"1.40"},2,0,0,0.025,119.02,3,5,null,8.5,{"$nulls":5},{"v":0.5,"d":"0.50"},{"v":3.7,"d":"3.70"},{"$nulls":6},{"v":-5.37,"d":"-5.370"},{"v":-6.81,"d":"-6.810"},{"v":-7.5,"d":"-7.500"},0]
[846,119.02186,"C3H5NO4","3-aci-Nitropropanoate",null,13.383687725440032,null,null,"KEGG_Metacyc",null,null,"C03071",null,null,"CPD-321",null,1673,null,"DCSLGQYKPBZRHI-UHFFFAOYSA-N","OC(=O)C\\C=[N+](/O)[O-]",-1.46,-2.21,{"v":1,"d":"1.00"},2.03,2,0,0,0.017,119.02,2,5,1,-5,{"$nulls":4},{"v":1,"d":"1.00"},{"v":2.9,"d":"2.90"},{"v":4,"d":"4.00"},{"$nulls":6},{"v":-5.12,"d":"-5.120"},{"v":-7,"d":"-7.000"},-7.385,0]
[847,119.02186,"C3H5NO4","3-nitro-1-propionate",null,10.974606678648613,null,null,"Metacyc",null,null,"C02516",{"$nulls":3},"504-88-1",16348,null,null,"OC(=O)CC[N+]([O-])=O",0.01,-0.68,{"v":1,"d":"1.00"},1.61,3,0,0,0.008,119.02,1,4,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":3.3,"d":"3.30"},{"v":8.9,"d":"8.90"},{"$nulls":6},{"v":-2.45,"d":"-2.450"},{"v":-3.7,"d":"-3.700"},-4.133,0]
[848,119.02186,"C3H5NO4","N-formyl-N-hydroxy-aminoacetate",null,10.025186159654636,null,null,"Metacyc",{"$nulls":5},"N-FORMYL-N-HYDROXY-AMINOACETATE",{"$nulls":3},"URJHVPKUWOUENU-UHFFFAOYSA-M","ON(CC(O)=O)C=O",-1.56,-1.81,{"v":0,"d":"0.00"},0.63,2,0,0,0.017,119.02,2,4,null,-5.9,{"v":-7.7,"d":"-7.70"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":8.2,"d":"8.20"},{"$nulls":6},{"v":-3.59,"d":"-3.590"},{"v":-4.88,"d":"-4.880"},-5.786,0]
[849,119.03443,"C4H7O4","[GL] 1-acyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Monoradylglycerols",null,null,"LMGL01010000",{"$nulls":36},0]
[850,119.04049,"C4H9NOS","S-Acetylthioethanolamine",null,13.78617251339101,null,null,"KEGG_Metacyc",null,null,"C03537",null,null,"CPD-1096",null,8942,null,"YBWLIIDAKFNRBL-UHFFFAOYSA-N","CC(=O)SCCN",-0.38,-3.41,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},3,0,0,0.008,119.04,1,2,null,8.8,{"v":-6.6,"d":"-6.60"},{"$nulls":12},{"v":-3.24,"d":"-3.240"},{"v":-1.83,"d":"-1.830"},-0.611,0]
[851,119.04049,"C4H9NOS","N-acetylcysteamine",null,9.20133457312293,null,null,"Metacyc",{"$nulls":5},"CPD-10671",{"$nulls":3},"AXFZADXWLMXITO-UHFFFAOYSA-N","CC(=O)NCCS",-0.57,-0.4,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,0.017,119.04,2,1,null,-1,{"v":-9.6,"d":"-9.60"},{"$nulls":4},{"v":10.1,"d":"10.10"},{"v":16.5,"d":"16.50"},{"$nulls":6},{"v":-0.4,"d":"-0.400"},{"v":-0.4,"d":"-0.400"},-0.434,0]
[852,119.05824,"C4H9NO3","L-Threonine",15.75,16.292276803352486,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Valine, leucine and isoleucine biosynthesis__Porphyrin and chlorophyll metabolism","map00260","C00188",null,"HMDB00167","THR","72-19-5",6308,32,"AYFVYJQAPQTCCC-GBXIJSLDSA-N","C[C@@H](O)[C@H](N)C(O)=O",-3.61,-3.62,{"v":1,"d":"1.00"},0.95,2,0,0,0.025,119.06,3,4,null,9,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":2.2,"d":"2.20"},{"v":15,"d":"15.00"},{"$nulls":6},{"v":-3.61,"d":"-3.610"},{"v":-3.62,"d":"-3.620"},-3.876,0,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc","Leishcyc","Yeastcyc","Humancyc","Ecocyc"]
[853,119.05824,"C4H9NO3","L-Homoserine",null,16.448232292515453,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Methionine metabolism__Lysine biosynthesis__Sulfur metabolism","map00260","C00263",null,"HMDB00719","HOMO-SER","672-15-1",6246,288,"UKAUYVFTDYCKQA-VKHMYHEASA-N","N[C@@H](CCO)C(O)=O",-3.96,-3.98,{"v":1,"d":"1.00"},0.95,3,0,0,0.025,119.06,3,4,null,9.2,{"v":-2.4,"d":"-2.40"},{"$nulls":4},{"v":2.2,"d":"2.20"},{"v":15.9,"d":"15.90"},{"$nulls":6},{"v":-3.96,"d":"-3.960"},{"v":-3.97,"d":"-3.970"},-4.171,0,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc","Leishcyc","Yeastcyc","Humancyc","Ecocyc"]
[854,119.05824,"C4H9NO3","L-Allothreonine",null,16.292276803352486,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","map00260","C05519",null,"HMDB04041","L-ALLO-THREONINE","28954-12-3",6174,3245,"AYFVYJQAPQTCCC-HRFVKAFMSA-N","C[C@H](O)[C@H](N)C(O)=O",-3.61,-3.62,{"v":1,"d":"1.00"},0.95,2,0,0,0.025,119.06,3,4,null,9,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":2.2,"d":"2.20"},{"v":15,"d":"15.00"},{"$nulls":6},{"v":-3.61,"d":"-3.610"},{"v":-3.62,"d":"-3.620"},-3.876,0,null,"Central","TBR",{"$nulls":5},"Ecocyc"]
[855,119.05824,"C4H9NO3","D-Threonine",null,16.292276803352486,null,"Amino Acid Metabolism","KEGG_Metacyc",null,null,"C00820",null,null,"D-THREONINE","632-20-2",4254,null,"AYFVYJQAPQTCCC-STHAYSLISA-N","C[C@H](O)[C@@H](N)C(O)=O",-3.61,-3.62,{"v":1,"d":"1.00"},0.95,2,0,0,0.025,119.06,3,4,null,9,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":2.2,"d":"2.20"},{"v":15,"d":"15.00"},{"$nulls":6},{"v":-3.61,"d":"-3.610"},{"v":-3.62,"d":"-3.620"},-3.876,0,null,"Central"]
[856,119.05824,"C4H9NO3","2-Methylserine",null,16.27573709870522,null,null,"KEGG_Metacyc",null,null,"C02115",null,null,"CPD-390","5424-29-3",1216,null,"CDUUKBXTEOFITR-SCSAIBSYSA-N","C[C@@](N)(CO)C(O)=O",-3.59,-3.61,{"v":1,"d":"1.00"},0.96,2,0,0,0.025,119.06,3,4,null,9.2,{"v":-3,"d":"-3.00"},{"$nulls":4},{"v":2.2,"d":"2.20"},{"v":14.8,"d":"14.80"},{"$nulls":6},{"v":-3.59,"d":"-3.590"},{"v":-3.6,"d":"-3.600"},-3.792,0]
[857,119.05824,"C4H9NO3","4-Amino-3-hydroxybutanoate",null,17.233813609497922,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C03678",null,null,"AMINOBUT-CPD","352-21-6",1780,null,"YQGDEPYYFWUPGO-UHFFFAOYSA-N","NCC(O)CC(O)=O",-4.04,-4.4,{"v":1,"d":"1.00"},{"v":0.2,"d":"0.20"},3,0,0,0.025,119.06,3,4,null,9.6,{"v":-3,"d":"-3.00"},{"$nulls":4},{"v":4.1,"d":"4.10"},{"v":14.9,"d":"14.90"},{"$nulls":6},{"v":-4.05,"d":"-4.050"},{"v":-4.04,"d":"-4.040"},-4.125,0]
[858,119.05824,"C4H9NO3","D-Allothreonine",null,16.292276803352486,null,null,"KEGG_Metacyc",null,null,"C12317",null,null,"CPD-10303","24830-94-2",31452,null,"AYFVYJQAPQTCCC-PWNYCUMCSA-N","C[C@@H](O)[C@@H](N)C(O)=O",-3.61,-3.62,{"v":1,"d":"1.00"},0.95,2,0,0,0.025,119.06,3,4,null,9,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":2.2,"d":"2.20"},{"v":15,"d":"15.00"},{"$nulls":6},{"v":-3.61,"d":"-3.610"},{"v":-3.62,"d":"-3.620"},-3.876,0]
[859,119.05824,"C4H9NO3","(-)-erythro-(2R,3R)-dihydroxybutylamide",null,10.6610161005691,null,null,"KEGG",null,null,"C11108",{"$nulls":4},132,null,"LTMJJNPVAMLQGV-UHFFFAOYSA-N","CC(O)C(O)C(N)=O",-1.91,-1.91,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,0.025,119.06,3,3,null,-3.1,{"v":-4,"d":"-4.00"},{"v":-7.5,"d":"-7.50"},{"$nulls":3},{"v":12.2,"d":"12.20"},{"v":15.1,"d":"15.10"},{"v":16.7,"d":"16.70"},{"$nulls":5},{"v":-1.91,"d":"-1.910"},{"v":-1.91,"d":"-1.910"},-1.909,0]
[860,119.05824,"C4H9NO3","2-methyl-L-serine",null,16.27573709870522,null,null,"Metacyc",{"$nulls":5},"2-METHYL-L-SERINE",{"$nulls":3},"CDUUKBXTEOFITR-UHFFFAOYSA-N","CC(N)(CO)C(O)=O",-3.71,-3.61,{"v":1,"d":"1.00"},0.96,2,0,0,0.025,119.06,3,4,null,9.2,{"v":-3,"d":"-3.00"},{"$nulls":4},{"v":2.2,"d":"2.20"},{"v":14.8,"d":"14.80"},{"$nulls":6},{"v":-3.59,"d":"-3.590"},{"v":-3.6,"d":"-3.600"},-3.792,0]
[861,119.05824,"C4H9NO3","O-methylserine",null,14.637274104568661,null,null,"Metacyc",{"$nulls":5},"CPD0-1507",{"$nulls":3},"KNTFCRCCPLEUQZ-UHFFFAOYSA-N","COCC(N)C(O)=O",-3.34,-3.4,{"v":1,"d":"1.00"},0.95,3,0,0,0.017,119.06,2,4,null,8.8,{"v":-5.7,"d":"-5.70"},{"$nulls":4},{"v":2.2,"d":"2.20"},{"$nulls":7},{"v":-3.38,"d":"-3.380"},{"v":-3.39,"d":"-3.390"},-3.732,0]
[862,119.05824,"C4H9NO3","3-nitro-2-butanol",null,10.578039521894008,null,null,"Metacyc",{"$nulls":5},"CPD-8151",{"$nulls":3},"OJVOGABFNZDOOZ-UHFFFAOYSA-N","CC(O)C(C)[N+]([O-])=O",0.37,0.16,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},2,0,0,0.008,119.06,1,3,1,-3.1,{"$nulls":4},{"v":1,"d":"1.00"},{"v":7.7,"d":"7.70"},{"v":14.2,"d":"14.20"},{"$nulls":6},{"v":0.16,"d":"0.160"},{"v":-0.02,"d":"-0.020"},-1.175,0]
[863,119.07742,"C5H14NS","DMSP-amine",null,13.061312132088911,null,null,"Metacyc","dimethylsulfoniopropionate biosynthesis II (Spartina)",{"$nulls":4},"CPD-10471",{"$nulls":3},"XTPSFJKQTTVFCK-UHFFFAOYSA-O","C[S+](C)CCCN",-1.14,0.85,{"v":2,"d":"2.00"},{"v":0,"d":"0.00"},3,0,0,0.008,120.08,1,1,1,10.1,{"$nulls":13},{"v":0.85,"d":"0.850"},{"v":0.85,"d":"0.850"},0.816,0]
[864,119.09518,"C5H14NO2","betaine aldehyde hydrate",null,17.533995398842368,null,null,"KEGG_Metacyc","glycine betaine biosynthesis III (plants)",null,"C07345",null,null,"BETAINE-ALDEHYDE-HYDRATE",{"$nulls":3},"HEHORKLRCFPRON-UHFFFAOYSA-N","C[N+](C)(C)CC(O)O",-5.57,-5.03,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},2,0,0,0.017,120.1,2,2,1,-4.6,{"v":-4.6,"d":"-4.60"},{"$nulls":4},{"v":10.7,"d":"10.70"},{"v":12.7,"d":"12.70"},{"$nulls":6},{"v":-5.03,"d":"-5.030"},{"v":-5.02,"d":"-5.020"},-4.921,0]
[865,119.93451,"CCl2F2","freon 12",null,7.500812810839844,null,null,"KEGG_Metacyc",null,null,"D03789",null,null,"CPD-8223",{"$nulls":3},"PXBRQCKWGAHEHS-UHFFFAOYSA-N","FC(F)(Cl)Cl",2.78,2.42,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},119.93,0,0,{"$nulls":15},{"v":2.42,"d":"2.420"},{"v":2.42,"d":"2.420"},2.421,0]
[866,119.98812,"C3H4O3S","Mercaptopyruvate",null,9.146727573317362,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Cysteine metabolism","map00272","C00957",null,"HMDB01368","3-MERCAPTO-PYRUVATE","2464-23-5",6767,6195,"OJOLFAIGOXZBCI-UHFFFAOYSA-N","OC(=O)C(=O)CS",0.29,-0.39,{"v":0,"d":"0.00"},0.79,2,0,0,0.017,119.99,2,3,null,-9.8,{"v":-9.9,"d":"-9.90"},{"$nulls":4},{"v":2.9,"d":"2.90"},{"v":9.6,"d":"9.60"},{"$nulls":6},{"v":-2.25,"d":"-2.250"},{"v":-3.19,"d":"-3.190"},-3.324,0,null,"Central","Trypanocyc_TBR",null,null,"Leishcyc",null,"Humancyc","Ecocyc"]
[867,120.00588,"C3H4O5","2-Hydroxymalonate",null,10.976641568295655,null,null,"KEGG_Metacyc",null,null,"C02287",null,null,"2-HYDROXYMALONATE",null,1163,null,"ROBFUDYVXSDBQM-UHFFFAOYSA-L","OC(C(O)=O)C(O)=O",-1.05,-2.43,{"v":0,"d":"0.00"},1.01,2,0,0,0.025,120.01,3,5,null,-4.9,{"$nulls":5},{"v":2.2,"d":"2.20"},{"v":4.8,"d":"4.80"},{"v":13.4,"d":"13.40"},{"$nulls":5},{"v":-4.96,"d":"-4.960"},{"v":-7.13,"d":"-7.130"},-8.023,0]
[868,120.00674,"C4H8S2","1,4-Dithiane",null,8.00298746417,null,null,"KEGG",null,null,"C01871",{"$nulls":3},"505-29-3",540,null,"LOZWAPSEEHRYPG-UHFFFAOYSA-N","C1CSCCS1",1.07,1.07,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},120.01,0,0,{"$nulls":15},{"v":1.07,"d":"1.070"},{"v":1.07,"d":"1.070"},1.065,0]
[869,120.00674,"C4H8S2","Methyl allyl disulfide",null,7.365658257721378,null,null,"KEGG",null,null,"C08383",{"$nulls":3},"2179-58-0",6854,null,"XNZOTQPMYMCTBZ-UHFFFAOYSA-N","CSSCC=C",2.06,2.06,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},120.01,0,0,{"$nulls":15},{"v":2.06,"d":"2.060"},{"v":2.06,"d":"2.060"},2.056,0]
[870,{"v":120.0245,"d":"120.02450"},"C4H8O2S","3-(Methylthio)propionic acid",null,8.089217946028457,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Methionine metabolism","map00271","C08276",null,"HMDB01527","CPD-7672","646-01-5",1438,6300,"CAOMCZAIALVUPA-UHFFFAOYSA-N","CSCCC(O)=O",0.83,0.81,{"v":0,"d":"0.00"},0.06,3,0,0,0.008,120.02,1,2,{"$nulls":7},{"v":4.7,"d":"4.70"},{"$nulls":7},{"v":-0.05,"d":"-0.050"},{"v":-1.83,"d":"-1.830"},{"v":-2.63,"d":"-2.630"},0,null,"Central","TBR"]
[871,{"v":120.0245,"d":"120.02450"},"C4H8O2S","Dimethylsulfonioacetate",null,12.288249585595214,null,null,"KEGG_Metacyc",null,null,"C03392",null,null,"DIMETHYLSULFONIOACETATE",null,4623,null,"PSBDWGZCVUAZQS-UHFFFAOYSA-O","C[S+](C)CC(O)=O",-0.91,-1.84,{"v":1,"d":"1.00"},0.88,2,0,0,0.008,121.03,1,2,1,{"$nulls":6},{"v":2.6,"d":"2.60"},{"$nulls":7},{"v":-3.7,"d":"-3.700"},{"v":-4.42,"d":"-4.420"},-4.439,0]
[872,{"v":120.0245,"d":"120.02450"},"C4H8O2S","sulfolane",null,8.755288320618748,null,null,"Metacyc",{"$nulls":5},"CPD-3747","126-33-0",null,null,"HXJUTPCZVOIRIF-UHFFFAOYSA-N","O=S1(=O)CCCC1",-0.66,-0.59,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},120.02,0,2,{"$nulls":15},{"v":-0.59,"d":"-0.590"},{"v":-0.59,"d":"-0.590"},-0.591,0]
[873,120.04226,"C4H8O4","D-Erythrose",null,10.8696641346613,null,"Carbohydrate Metabolism","KEGG_Metacyc_HMDB",null,null,"C01796",null,"HMDB02649","ERYTHROSE","583-50-6",4113,289,"FMAORJIQYMIRHF-HERZVMAMSA-N","O[C@@H]1COC(O)[C@@H]1O",-1.67,-1.67,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.025,120.04,3,4,null,-3.6,{"v":-3.9,"d":"-3.90"},{"v":-4.4,"d":"-4.40"},{"v":-4.4,"d":"-4.40"},null,null,{"v":11.3,"d":"11.30"},{"v":13.1,"d":"13.10"},{"v":14.5,"d":"14.50"},{"$nulls":5},{"v":-1.67,"d":"-1.670"},{"v":-1.67,"d":"-1.670"},-1.674,0,null,"Central"]
[874,120.04226,"C4H8O4","L-Erythrulose",null,10.54466040731132,null,"Carbohydrate Metabolism","KEGG_Metacyc_HMDB",null,null,"C02045",null,"HMDB06293","ERYTHRULOSE","533-50-6",6214,null,"UQPHVQVXLPRNCX-UHFFFAOYSA-N","OCC(O)C(=O)CO",-2.01,-2.01,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,0.025,120.04,3,4,null,-3,{"v":-3.3,"d":"-3.30"},{"v":-3.9,"d":"-3.90"},{"v":-8.5,"d":"-8.50"},null,null,{"v":12.3,"d":"12.30"},{"v":14,"d":"14.00"},{"v":15.4,"d":"15.40"},{"v":19.1,"d":"19.10"},{"$nulls":4},{"v":-2.01,"d":"-2.010"},{"v":-2.01,"d":"-2.010"},-2.007,0,null,"Central"]
[875,120.04226,"C4H8O4","D-Erythrulose",null,10.54466040731132,null,null,"KEGG_Metacyc",null,null,"C02022",null,null,"D-ERYTHRULOSE","496-55-9",4115,null,"UQPHVQVXLPRNCX-GSVOUGTGSA-N","OCC(O)C(=O)CO",-2.01,-2.01,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,0.025,120.04,3,4,null,-3,{"v":-3.3,"d":"-3.30"},{"v":-3.9,"d":"-3.90"},{"v":-8.5,"d":"-8.50"},null,null,{"v":12.3,"d":"12.30"},{"v":14,"d":"14.00"},{"v":15.4,"d":"15.40"},{"v":19.1,"d":"19.10"},{"$nulls":4},{"v":-2.01,"d":"-2.010"},{"v":-2.01,"d":"-2.010"},-2.007,0]
[876,120.04226,"C4H8O4","D-Threose",null,10.8696641346613,null,"Carbohydrate Metabolism","KEGG_Metacyc",null,null,"C06463",null,null,"THREOSE","95-43-2",4255,null,"YTBSYETUWUMLBZ-QWWZWVQMSA-N","O[C@@H]1COC(O)[C@H]1O",-1.67,-1.67,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.025,120.04,3,4,null,-3.6,{"v":-3.9,"d":"-3.90"},{"v":-4.4,"d":"-4.40"},{"v":-4.4,"d":"-4.40"},null,null,{"v":11.3,"d":"11.30"},{"v":13.1,"d":"13.10"},{"v":14.5,"d":"14.50"},{"$nulls":5},{"v":-1.67,"d":"-1.670"},{"v":-1.67,"d":"-1.670"},-1.674,0]
[877,120.04226,"C4H8O4","(S)-3-4-Dihydroxybutyricacid",null,10.185097596955773,null,null,"HMDB",{"$nulls":4},"HMDB00337",{"$nulls":4},"DZAIOXUZHHTJKN-UHFFFAOYSA-N","OCC(O)CC(O)=O",-1.43,-1.53,{"v":0,"d":"0.00"},0.21,3,0,0,0.025,120.04,3,4,null,-2.9,{"v":-3.1,"d":"-3.10"},{"$nulls":4},{"v":4.1,"d":"4.10"},{"v":14.3,"d":"14.30"},{"v":15.8,"d":"15.80"},{"$nulls":5},{"v":-2.86,"d":"-2.860"},{"v":-4.54,"d":"-4.540"},-4.946,0]
[878,120.04226,"C4H8O4","2-4-Dihydroxybutanoicacid",null,10.274945533304923,null,null,"HMDB",{"$nulls":4},"HMDB00360",{"$nulls":3},5349,"UFYGCFHQAXXBCF-UHFFFAOYSA-N","OCCC(O)C(O)=O",-1.46,-1.68,{"v":0,"d":"0.00"},{"v":0.4,"d":"0.40"},3,0,0,0.025,120.04,3,4,null,-2.4,{"v":-3.8,"d":"-3.80"},{"$nulls":4},{"v":3.7,"d":"3.70"},{"v":14.2,"d":"14.20"},{"v":16,"d":"16.00"},{"$nulls":5},{"v":-3.29,"d":"-3.290"},{"v":-4.78,"d":"-4.780"},-4.981,0]
[879,120.04226,"C4H8O4","4-Deoxyerythronicacid",null,10.214701193174855,null,null,"HMDB",{"$nulls":4},"HMDB00498",{"$nulls":3},5484,"LOUGYXZSURQALL-PWNYCUMCSA-N","C[C@@H](O)[C@@H](O)C(O)=O",-1.1,-1.34,{"v":0,"d":"0.00"},0.42,2,0,0,0.025,120.04,3,4,null,-3.1,{"v":-4.2,"d":"-4.20"},{"$nulls":4},{"v":3.6,"d":"3.60"},{"v":13.3,"d":"13.30"},{"v":15.4,"d":"15.40"},{"$nulls":5},{"v":-2.97,"d":"-2.970"},{"v":-4.43,"d":"-4.430"},-4.625,0]
[880,120.04226,"C4H8O4","4-Deoxythreonicacid",null,10.214701193174855,null,null,"HMDB",{"$nulls":4},"HMDB02453",{"$nulls":3},6686,"LOUGYXZSURQALL-GBXIJSLDSA-N","C[C@@H](O)[C@H](O)C(O)=O",-1.1,-1.34,{"v":0,"d":"0.00"},0.42,2,0,0,0.025,120.04,3,4,null,-3.1,{"v":-4.2,"d":"-4.20"},{"$nulls":4},{"v":3.6,"d":"3.60"},{"v":13.3,"d":"13.30"},{"v":15.4,"d":"15.40"},{"$nulls":5},{"v":-2.97,"d":"-2.970"},{"v":-4.43,"d":"-4.430"},-4.625,0]
[881,120.04226,"C4H8O4","A-b-Dihydroxyisobutyricacid",null,10.21238699209846,null,null,"HMDB",{"$nulls":4},"HMDB02601",{"$nulls":3},6723,"DGADNPLBVRLJGD-UHFFFAOYSA-N","CC(O)(CO)C(O)=O",-1.09,-1.34,{"v":0,"d":"0.00"},0.45,2,0,0,0.025,120.04,3,4,null,-3.2,{"v":-4.2,"d":"-4.20"},{"$nulls":4},{"v":3.6,"d":"3.60"},{"v":13.3,"d":"13.30"},{"v":15.3,"d":"15.30"},{"$nulls":5},{"v":-2.99,"d":"-2.990"},{"v":-4.43,"d":"-4.430"},{"v":-4.61,"d":"-4.610"},0]
[882,{"v":120.0436,"d":"120.04360"},"C5H4N4","Purine",null,11.640507103583403,null,"Nucleotide Metabolism","KEGG_Metacyc_HMDB","purine degradation III (anaerobic) __ purine degradation II (anaerobic)",null,"C00465",null,"HMDB01366","PURINE","120-73-0",8639,6193,"KDCGOANMDULRCW-UHFFFAOYSA-N","N1C=NC2=C1C=NC=N2",-0.34,-1.07,0.85,{"v":0,"d":"0.00"},0,2,0,0.008,120.04,1,3,null,4.2,{"v":-0.9,"d":"-0.90"},{"v":-8.7,"d":"-8.70"},{"$nulls":3},{"v":9.3,"d":"9.30"},{"$nulls":7},{"v":-0.36,"d":"-0.360"},{"v":-0.34,"d":"-0.340"},-0.491,0,null,"Central",{"$nulls":4},"Yeastcyc","Humancyc"]
[883,120.05349,"C3H8N2O3","serine hydroxamate",null,20.968159029640308,null,null,"Metacyc",{"$nulls":5},"CPD0-1378",{"$nulls":3},"LELJBJGDDGUFRP-UHFFFAOYSA-O","NC(CO)C(=O)NO",-2.9,-5.42,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},2,0,0,0.033,120.05,4,4,null,7.4,{"v":-2.8,"d":"-2.80"},{"v":-5.6,"d":"-5.60"},{"$nulls":3},{"v":8.8,"d":"8.80"},{"v":15.1,"d":"15.10"},{"v":16.9,"d":"16.90"},{"$nulls":5},{"v":-4.39,"d":"-4.390"},{"v":-2.81,"d":"-2.810"},-2.924,0]
[884,120.05752,"C8H8O","Phenylacetaldehyde",null,7.661324079705431,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Phenylalanine metabolism__Styrene degradation","map00360","C00601",null,"HMDB06236","PHENYLACETALDEHYDE","122-78-1",8084,null,"DTUQWGWMVIHBKE-UHFFFAOYSA-N","O=CCc1ccccc1",1.45,1.45,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,1,0,{"v":0,"d":"0.000"},120.06,0,1,null,-7,{"$nulls":5},{"v":15,"d":"15.00"},{"$nulls":7},{"v":1.45,"d":"1.450"},{"v":1.45,"d":"1.450"},1.452,0,null,"Central","TBR",null,"PfApicyc",null,"Yeastcyc",null,"Ecocyc"]
[886,120.05752,"C8H8O","Styrene oxide",null,7.649083474227308,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Styrene degradation","map00643","C02083",null,null,"CPD-228","96-09-3",9298,null,"AWMVMTVKBNGEAK-UHFFFAOYSA-N","C1OC1c1ccccc1",1.74,1.74,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},120.06,0,1,null,-4.2,{"$nulls":13},{"v":1.74,"d":"1.740"},{"v":1.74,"d":"1.740"},1.737,0,null,null,"TBR"]
[887,120.05752,"C8H8O","p-Tolualdehyde",null,7.488588510540335,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","map00622","C06758",null,null,"CPD-8773","104-87-0",10632,null,"FXLOVSHXALFLKQ-UHFFFAOYSA-N","CC1=CC=C(C=O)C=C1",2.19,2.2,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},120.06,0,1,null,-7.1,{"$nulls":13},{"v":2.2,"d":"2.200"},{"v":2.2,"d":"2.200"},2.199,0,null,null,"TBR"]
[888,120.05752,"C8H8O","3-Methylbenzaldehyde",null,7.488588510540335,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","map00622","C07209",null,null,"CPD-8774","620-23-5",1592,null,"OVWYEQOVUDKZNU-UHFFFAOYSA-N","CC1=CC=CC(C=O)=C1",2.19,{"v":2.2,"d":"2.20"},{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},120.06,0,1,null,-7.1,{"$nulls":13},{"v":2.2,"d":"2.200"},{"v":2.2,"d":"2.200"},2.199,0,null,null,"TBR"]
[890,120.05752,"C8H8O","2-Methylbenzaldehyde",null,7.488588510540335,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG","Toluene and xylene degradation","map00622","C07214",{"$nulls":3},"529-20-4",1197,null,"BTFQKIATRPGRBS-UHFFFAOYSA-N","CC1=CC=CC=C1C=O",2.2,2.2,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},120.0575149,0,1,null,-7.118545287,{"$nulls":13},2.199,2.199,2.199,0,null,null,"TBR"]
[885,120.05752,"C8H8O","4-Hydroxystyrene",null,7.668690720307037,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc_HMDB","Phenylpropanoid biosynthesis","map00940","C05627",null,"HMDB04072","CPD-1075","2628-17-3",1883,7012,"FUGYGGDSWSUORM-UHFFFAOYSA-N","Oc1ccc(C=C)cc1",2.41,2.41,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,0.008,120.06,1,1,null,-5.9,{"$nulls":5},{"v":9.6,"d":"9.60"},{"$nulls":7},{"v":2.41,"d":"2.410"},{"v":2.4,"d":"2.400"},2.302,0]
[889,120.05752,"C8H8O","Acetophenone",null,7.725624942360945,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Ethylbenzene degradation","map00642","C07113",null,null,"PHENYL","98-86-2",2403,null,"KWOLFJPFCHCOCG-UHFFFAOYSA-N","CC(=O)c1ccccc1",1.53,1.53,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},120.06,0,1,null,-7.4,{"$nulls":5},{"v":16.1,"d":"16.10"},{"$nulls":7},{"v":1.53,"d":"1.530"},{"v":1.53,"d":"1.530"},1.531,0]
[891,120.05752,"C8H8O","3-tolualdehyde",null,7.488588510540335,null,null,"Metacyc",{"$nulls":5},"CPD0-2302",{"$nulls":4},"CC1=CC(C=O)=CC=C1",2.19,2.2,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},120.06,0,1,null,-7.1,{"$nulls":13},{"v":2.2,"d":"2.200"},{"v":2.2,"d":"2.200"},2.199,0]
[892,120.06875,"C7H8N2","Benzamidine",null,13.155376905129526,null,null,"KEGG",null,null,"C01784",{"$nulls":3},"618-39-3",3022,null,"PXXJHWLDUBFPOL-UHFFFAOYSA-N","NC(=N)c1ccccc1",0.89,-1.52,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},1,1,0,0.017,120.07,2,2,null,11.5,{"v":-9.4,"d":"-9.40"},{"$nulls":12},{"v":-1.52,"d":"-1.520"},{"v":-1.51,"d":"-1.510"},-1.275,0]
[893,{"v":120.0939,"d":"120.09390"},"C9H12","1,2,4-Trimethylbenzene",null,7.155300533403815,null,null,"KEGG_Metacyc",null,null,"C14533",null,null,"PSEUDOCUMENE","95-63-6",34039,null,"GWHJZXXIDMPWGX-UHFFFAOYSA-N","Cc1ccc(C)c(C)c1",3.51,3.51,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},120.09,0,0,{"$nulls":15},{"v":3.51,"d":"3.510"},{"v":3.51,"d":"3.510"},3.514,0]
[894,{"v":120.0939,"d":"120.09390"},"C9H12","Cumene",null,7.165342514421417,null,null,"KEGG",null,null,"C14396",{"$nulls":3},"98-82-8",34656,null,"RWGFKTVRMDUZSP-UHFFFAOYSA-N","CC(C)c1ccccc1",3.22,3.22,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},120.09,0,0,{"$nulls":15},{"v":3.22,"d":"3.220"},{"v":3.22,"d":"3.220"},3.218,0]
[895,{"v":120.0939,"d":"120.09390"},"C9H12","Mesitylene",null,7.155300533403815,null,null,"KEGG",null,null,"C14508",{"$nulls":3},"108-67-8",34833,null,"AUHZEENZYGFFBQ-UHFFFAOYSA-N","Cc1cc(C)cc(C)c1",3.51,3.51,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},120.09,0,0,{"$nulls":15},{"v":3.51,"d":"3.510"},{"v":3.51,"d":"3.510"},3.514,0]
[896,{"v":120.0939,"d":"120.09390"},"C9H12","1,2,3-Trimethylbenzene",null,7.155300533403815,null,null,"KEGG",null,null,"C14518",{"$nulls":3},"526-73-8",34037,null,"FYGHSUNMUKGBRK-UHFFFAOYSA-N","Cc1cccc(C)c1C",3.51,3.51,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},120.09,0,0,{"$nulls":15},{"v":3.51,"d":"3.510"},{"v":3.51,"d":"3.510"},3.514,0]
[897,{"v":120.0939,"d":"120.09390"},"C9H12","3-Ethyltoluene",null,7.101097874613827,null,null,"KEGG",null,null,"C14522",{"$nulls":3},"620-14-4",null,null,"ZLCSFXXPPANWQY-UHFFFAOYSA-N","CCc1cccc(C)c1",3.44,3.44,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},120.09,0,0,{"$nulls":15},{"v":3.45,"d":"3.450"},{"v":3.45,"d":"3.450"},3.445,0]
[898,{"v":120.0939,"d":"120.09390"},"C9H12","2-Ethyltoluene",null,7.101097874613827,null,null,"KEGG",null,null,"C14572",{"$nulls":3},"611-14-3",34276,null,"HYFLWBNQFMXCPA-UHFFFAOYSA-N","CCc1ccccc1C",3.44,3.44,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},120.09,0,0,{"$nulls":15},{"v":3.45,"d":"3.450"},{"v":3.45,"d":"3.450"},3.445,0]
[899,121.01975,"C3H7NO2S","L-Cysteine",15.13,15.339630580019461,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Methionine metabolism__Cysteine metabolism__Penicillin and cephalosporin biosynthesis__Taurine and hypotaurine metabolism__Glutathione metabolism__Thiamine metabolism__Pantothenate and CoA biosynthesis","map00260","C00097",null,"HMDB00574","CYS","52-90-4",6207,5556,"XUJNEKJLAYXESH-REOHCLBHSA-N","N[C@@H](CS)C(O)=O",-2.93,-2.95,{"v":1,"d":"1.00"},0.93,2,0,0,0.025,121.02,3,3,null,9.1,{"v":-9.6,"d":"-9.60"},{"$nulls":4},{"v":2.3,"d":"2.30"},{"v":10.2,"d":"10.20"},{"$nulls":6},{"v":-2.93,"d":"-2.930"},{"v":-2.94,"d":"-2.940"},-3.189,0,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc","Leishcyc","Yeastcyc","Humancyc","Ecocyc"]
[900,121.01975,"C3H7NO2S","D-Cysteine",null,15.339630580019461,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Cysteine metabolism","map00272","C00793",null,"HMDB03417","D-CYSTEINE","921-01-7",4111,null,"XUJNEKJLAYXESH-UWTATZPHSA-N","N[C@H](CS)C(O)=O",-2.93,-2.95,{"v":1,"d":"1.00"},0.93,2,0,0,0.025,121.02,3,3,null,9.1,{"v":-9.6,"d":"-9.60"},{"$nulls":4},{"v":2.3,"d":"2.30"},{"v":10.2,"d":"10.20"},{"$nulls":6},{"v":-2.93,"d":"-2.930"},{"v":-2.94,"d":"-2.940"},-3.189,0,null,"Central","TBR",{"$nulls":5},"Ecocyc"]
[901,121.05276,"C7H7NO","Benzamide",null,8.308597783143457,null,"Xenobiotics Biodegradation and Metabolism","KEGG_HMDB","Benzoate degradation via CoA ligation","map00632","C09815",null,"HMDB04461",null,"55-21-0",3021,null,"KXDAEFPNCMNJSK-UHFFFAOYSA-N","NC(=O)c1ccccc1",0.82,0.82,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,0.008,121.05,1,1,null,-1.2,{"$nulls":5},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":0.82,"d":"0.820"},{"v":0.82,"d":"0.820"},0.824,0]
[902,121.06638,"C5H13ClN","cycocel",null,13.149696962218131,null,null,"Metacyc",{"$nulls":5},"CPD-6968",{"$nulls":3},"JUZXDNPBRPUIOR-UHFFFAOYSA-N","C[N+](C)(C)CCCl",-3.71,-3.31,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},122.07,0,0,1,{"$nulls":14},{"v":-3.31,"d":"-3.310"},{"v":-3.31,"d":"-3.310"},-3.308,0]
[903,121.07389,"C4H11NO3","Tromethamine",null,21.10314702356704,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C07182",null,null,"TRIS","77-86-1",9754,null,"LENZDBCJOHFCAS-UHFFFAOYSA-N","NC(CO)(CO)CO",-2.71,-5.74,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},3,0,0,0.033,121.07,4,4,null,9,{"v":-3,"d":"-3.00"},{"v":-3,"d":"-3.00"},{"v":-3,"d":"-3.00"},null,null,{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"$nulls":5},{"v":-5.61,"d":"-5.610"},{"v":-4.26,"d":"-4.260"},-2.991,0]
[904,121.08915,"C8H11N","Phenethylamine",null,12.199601781801293,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Phenylalanine metabolism","map00360","C05332",null,"HMDB12275","PHENYLETHYLAMINE","64-04-0",8063,null,"BHHGXPLMPWCGHP-UHFFFAOYSA-N","NCCC1=CC=CC=C1",1.39,-1.65,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},2,1,0,0.008,121.09,1,1,null,9.8,{"$nulls":13},{"v":-1.62,"d":"-1.620"},{"v":-0.92,"d":"-0.920"},0.533,0,null,"Central","TBR",{"$nulls":5},"Ecocyc"]
[905,121.08915,"C8H11N","N,N-Dimethylaniline",null,9.970363190976949,null,null,"KEGG_Metacyc_HMDB",null,null,"C02846",null,"HMDB01020","NN-DIMETHYLANILINE","121-69-7",7074,5949,"JLTDJTHDQAWBAV-UHFFFAOYSA-N","CN(C)c1ccccc1",2.08,0.56,0.97,{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},121.09,0,1,null,5,{"$nulls":13},{"v":1.96,"d":"1.960"},{"v":2.08,"d":"2.080"},2.081,0,{"$nulls":7},"Humancyc"]
[906,121.08915,"C8H11N","1-Phenylethylamine",null,12.320901037336789,null,"Amino Acid Metabolism","KEGG_HMDB","PhenylalanineMetabolism",null,"C02455",null,"HMDB02017",null,"98-84-0",670,58,"RQEUFEKYXDPUSK-UHFFFAOYSA-N","CC(N)c1ccccc1",1.52,-1.52,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},1,1,0,0.008,121.09,1,1,null,9.7,{"$nulls":13},{"v":-1.49,"d":"-1.490"},{"v":-0.74,"d":"-0.740"},{"v":0.71,"d":"0.710"},0,null,"Central"]
[907,121.08915,"C8H11N","2,4-Dimethylaniline",null,8.397105692889074,null,null,"KEGG",null,null,"C11003",{"$nulls":3},"95-68-1",917,null,"CZZZABOKJQXEBO-UHFFFAOYSA-N","Cc1ccc(N)c(C)c1",2.17,0.88,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.008,121.09,1,1,{"$nulls":15},{"v":2.09,"d":"2.090"},{"v":2.17,"d":"2.170"},2.171,0]
[908,121.08915,"C8H11N","2,6-Dimethylaniline",null,9.884530539449365,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - cytochrome P450","map00982","C11004",{"$nulls":3},"87-62-7",956,null,"UFFBMTHBGFGIHF-UHFFFAOYSA-N","Cc1cccc(C)c1N",2.17,1.31,0.87,{"v":0,"d":"0.00"},0,1,0,0.008,121.09,1,1,null,4.3,{"$nulls":13},{"v":2.14,"d":"2.140"},{"v":2.17,"d":"2.170"},2.171,0]
[909,121.08915,"C8H11N","N-Ethylaniline",null,10.37865009241059,null,null,"KEGG",null,null,"C14455",{"$nulls":3},"103-69-5",null,null,"OJGMBLNIHDZDGS-UHFFFAOYSA-N","CCNc1ccccc1",1.8,0.4,0.96,{"v":0,"d":"0.00"},2,1,0,0.008,121.09,1,1,null,4.9,{"$nulls":13},{"v":1.7,"d":"1.700"},{"v":1.8,"d":"1.800"},1.803,0]
[910,121.97128,"C2H7AsO","Dimethylarsinousacid",null,8.518053716615924,null,"Xenobiotics Biodegradation and Metabolism","Metacyc_HMDB","arsenate detoxification I",{"$nulls":3},"HMDB12216","DIMETHYLARSINOUS-ACID",null,23808,null,"VDEGQTCMQUFPFH-UHFFFAOYSA-N","C[As](C)O",0.62,0.62,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.008,121.97,1,1,null,-3.8,{"$nulls":5},{"v":12.6,"d":"12.60"},{"$nulls":7},{"v":0.62,"d":"0.620"},{"v":0.62,"d":"0.620"},0.616,0,{"$nulls":4},"PfApicyc",null,null,"Humancyc"]
[911,121.98601,"C3H6OS2","xanthate",null,8.056717473553181,null,null,"Metacyc",{"$nulls":5},"XANTHATE",{"$nulls":3},"ZOOODBUHSVUZEM-UHFFFAOYSA-M","CCOC(S)=S",1.77,1.04,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},2,0,0,0.008,121.99,1,0,{"$nulls":7},{"v":1.1,"d":"1.10"},{"$nulls":7},{"v":1.01,"d":"1.010"},{"v":1.01,"d":"1.010"},1.013,0]
[912,122.00376,"C3H6O3S","3-Mercaptolactate",null,9.740641706799922,"TBR","Amino Acid Metabolism","KEGG_HMDB","Cysteine metabolism","map00272","C05823",null,"HMDB02127",{"$nulls":3},6499,"OLQOVQTWRIJPRE-REOHCLBHSA-N","OC(CS)C(O)=O",-0.42,-0.62,{"v":0,"d":"0.00"},0.37,2,0,0,0.025,122,3,3,null,-3.9,{"v":-9.7,"d":"-9.70"},{"$nulls":4},{"v":3.7,"d":"3.70"},{"v":9.9,"d":"9.90"},{"v":14.6,"d":"14.60"},{"$nulls":5},{"v":-2.19,"d":"-2.190"},{"v":-3.72,"d":"-3.720"},-3.988,0,null,"Central","TBR"]
[913,122.03678,"C7H6O2","Benzoate",null,7.996909367559562,"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","map00360","C00180",null,"HMDB01870","BENZOATE","65-85-0",3029,1297,"WPYMKLBDIGXBTP-UHFFFAOYSA-N","OC(=O)c1ccccc1",1.63,1.53,{"v":0,"d":"0.00"},0.21,1,1,0,0.008,122.04,1,2,{"$nulls":7},{"v":4.1,"d":"4.10"},{"$nulls":7},{"v":0.19,"d":"0.190"},{"v":-1.48,"d":"-1.480"},-1.882,0,null,"Central","TBR"]
[914,122.03678,"C7H6O2","4-Hydroxybenzaldehyde",null,8.067900420066822,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Benzoate degradation via hydroxylation__Bisphenol A degradation__Toluene and xylene degradation","map00362","C00633",null,"HMDB11718","4-HYDROXYBENZALDEHYDE","123-08-0",1857,null,"RGHHSNMVTDWUBI-UHFFFAOYSA-N","Oc1ccc(C=O)cc1",1.38,1.38,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,0.008,122.04,1,2,null,-7.1,{"v":-7.4,"d":"-7.40"},{"$nulls":4},{"v":7.3,"d":"7.30"},{"$nulls":7},{"v":1.38,"d":"1.380"},{"v":1.04,"d":"1.040"},-0.187,0,null,null,"TBR"]
[916,122.03678,"C7H6O2","Salicylaldehyde",null,7.809751433143396,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Naphthalene and anthracene degradation","map00626","C06202",null,null,"SALICYLALDEHYDE","90-02-8",9005,null,"SMQUZDBALVYZAC-UHFFFAOYSA-N","Oc1ccccc1C=O",2.03,2.03,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,0.008,122.04,1,2,null,-2.8,{"$nulls":5},{"v":8.4,"d":"8.40"},{"$nulls":7},{"v":2.03,"d":"2.030"},{"v":1.99,"d":"1.990"},{"v":1.35,"d":"1.350"},0,null,null,"TBR"]
[915,122.03678,"C7H6O2","3-Hydroxybenzaldehyde",null,8.067900420066822,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","map00622","C03067",null,null,"3-OH-BENZALDEHYDE","100-83-4",1537,null,"IAVREABSGIHHMO-UHFFFAOYSA-N","OC1=CC=CC(C=O)=C1",1.44,1.38,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,0.008,122.04,1,2,null,-6,{"v":-7.1,"d":"-7.10"},{"$nulls":4},{"v":8.9,"d":"8.90"},{"$nulls":7},{"v":1.38,"d":"1.380"},{"v":1.37,"d":"1.370"},1.056,0,{"$nulls":6},"Yeastcyc"]
[917,122.03678,"C7H6O2","Tropolone",null,8.302374930876274,null,null,"KEGG_Metacyc",null,null,"C15474",null,null,"CPD-7024","533-75-5",null,null,"MDYOLVRUBBJPFM-UHFFFAOYSA-N","OC1=CC=CC=CC1=O",1.09,1.09,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.008,122.04,1,2,null,-6.1,{"v":-6.2,"d":"-6.20"},{"$nulls":4},{"v":7.3,"d":"7.30"},{"$nulls":7},{"v":1.08,"d":"1.080"},{"v":0.71,"d":"0.710"},-0.653,0]
[918,122.03678,"C7H6O2","methyl-1,4-benzoquinone",null,7.864164991853511,null,null,"Metacyc",{"$nulls":5},"CPD0-1156",{"$nulls":3},"VTWDKFNVVLAELH-UHFFFAOYSA-N","CC1=CC(=O)C=CC1=O",1.79,1.42,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},122.04,0,2,null,-7.6,{"$nulls":13},{"v":1.42,"d":"1.420"},{"v":1.42,"d":"1.420"},{"v":1.42,"d":"1.420"},0,{"$nulls":8},"Ecocyc"]
[919,122.04801,"C6H6N2O","Nicotinamide",8.62,10.374702795812107,"Trypanocyc_TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc_HMDB","Nicotinate and nicotinamide metabolism","map00760","C00153",null,"HMDB01406","NIACINAMIDE","98-92-0",7556,1497,"DFPAKSUCGFBDDF-UHFFFAOYSA-N","NC(=O)c1cccnc1",-0.39,-0.71,0.58,{"v":0,"d":"0.00"},1,1,0,0.008,122.05,1,2,null,3.6,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":13.4,"d":"13.40"},{"$nulls":7},{"v":-0.4,"d":"-0.400"},{"v":-0.39,"d":"-0.390"},-0.394,0,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc","Leishcyc","Yeastcyc","Humancyc","Ecocyc"]
[920,122.04801,"C6H6N2O","Picolinamide",null,8.699392647834937,null,null,"KEGG","Glycerophosphoinositols",null,"C01950",{"$nulls":3},"1452-77-3",8200,null,"IBBMAWULFFBRKK-UHFFFAOYSA-N","NC(=O)c1ccccn1",-0.01,-0.01,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,0.008,122.05,1,2,null,1.2,{"v":-5.9,"d":"-5.90"},{"$nulls":4},{"v":14.1,"d":"14.10"},{"$nulls":7},{"v":-0.01,"d":"-0.010"},{"v":-0.01,"d":"-0.010"},-0.008,0]
[921,122.04801,"C6H6N2O","Isonicotineamide",null,10.043618836724153,null,null,"KEGG",null,null,"C02421",{"$nulls":4},6031,null,"VFQXVTODMYMSMJ-UHFFFAOYSA-N","NC(=O)c1ccncc1",-0.39,-0.63,0.47,{"v":0,"d":"0.00"},1,1,0,0.008,122.05,1,2,null,3.5,{"v":-3.5,"d":"-3.50"},{"$nulls":4},{"v":13.7,"d":"13.70"},{"$nulls":7},{"v":-0.4,"d":"-0.400"},{"v":-0.39,"d":"-0.390"},-0.394,0]
[922,122.04801,"C6H6N2O","E-pyridine-3-aldoxime",null,10.737457538059898,null,null,"Metacyc","aldoxime degradation",{"$nulls":4},"EPYRIDALDOX",{"$nulls":3},"YBKOPFQCLSPTPV-YVMONPNESA-N","ON=CC1=CN=CC=C1",0.37,-0.19,0.86,{"v":0,"d":"0.00"},1,1,0,0.008,122.05,1,3,null,4.3,{"v":1.4,"d":"1.40"},{"$nulls":4},{"v":7.2,"d":"7.20"},{"$nulls":7},{"v":0.4,"d":"0.400"},{"v":0.03,"d":"0.030"},-1.253,0]
[923,122.05791,"C4H10O4","Erythritol",null,11.490232572138304,null,"Xenobiotics Drugs etc","KEGG_Metacyc_HMDB",null,null,"C00503",null,"HMDB02994","ERYTHRITOL","149-32-6",4840,140,"UNXHWFMMPAWVPI-UHFFFAOYSA-N","OC[C@H](O)[C@H](O)CO",-2.47,-2.47,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,0.033,122.06,4,4,null,-3,{"v":-3,"d":"-3.00"},{"v":-3.5,"d":"-3.50"},{"v":-3.5,"d":"-3.50"},null,null,{"v":13,"d":"13.00"},{"v":14.3,"d":"14.30"},{"v":15.4,"d":"15.40"},{"v":16.1,"d":"16.10"},{"$nulls":4},{"v":-2.47,"d":"-2.470"},{"v":-2.47,"d":"-2.470"},-2.469,0]
[924,122.05791,"C4H10O4","D-Threitol",null,11.490232572138304,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB04136","CPD-6995","2319-57-5",42090,null,"UNXHWFMMPAWVPI-QWWZWVQMSA-N","OC[C@@H](O)[C@H](O)CO",-2.47,-2.47,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,0.033,122.06,4,4,null,-3,{"v":-3,"d":"-3.00"},{"v":-3.5,"d":"-3.50"},{"v":-3.5,"d":"-3.50"},null,null,{"v":13,"d":"13.00"},{"v":14.3,"d":"14.30"},{"v":15.4,"d":"15.40"},{"v":16.1,"d":"16.10"},{"$nulls":4},{"v":-2.47,"d":"-2.470"},{"v":-2.47,"d":"-2.470"},-2.469,0]
[925,122.07316,"C8H10O","Phenylethyl alcohol",null,7.919838121851383,"TBR","Amino Acid Metabolism","KEGG_Metacyc","Phenylalanine metabolism","map00360","C05853",null,null,"CPD-7035","60-12-8",8096,null,"WRMNZCZEMHIOCP-UHFFFAOYSA-N","OCCc1ccccc1",1.49,1.49,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,1,0,0.008,122.07,1,1,null,-2.4,{"$nulls":5},{"v":15.9,"d":"15.90"},{"$nulls":7},{"v":1.5,"d":"1.500"},{"v":1.5,"d":"1.500"},1.495,0,null,"Central","TBR",null,"PfApicyc"]
[926,122.07316,"C8H10O","4-Methylbenzyl alcohol",null,7.930133807851976,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","map00622","C06757",null,null,"4-METHYLBENZYL-ALCOHOL","589-18-4",1895,null,"KMTDMTZBNYGUNX-UHFFFAOYSA-N","Cc1ccc(CO)cc1",1.72,1.72,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,0.008,122.07,1,1,null,-2.8,{"$nulls":5},{"v":15.1,"d":"15.10"},{"$nulls":7},{"v":1.72,"d":"1.720"},{"v":1.72,"d":"1.720"},1.719,0,null,null,"TBR"]
[927,122.07316,"C8H10O","3-Methylbenzyl alcohol",null,7.930133807851976,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","map00622","C07216",null,null,"3-METHYLBENZYL-ALCOHOL","587-03-1",null,null,"JJCKHVUTVOPLBV-UHFFFAOYSA-N","Cc1cccc(CO)c1",1.72,1.72,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,0.008,122.07,1,1,null,-2.8,{"$nulls":5},{"v":15.1,"d":"15.10"},{"$nulls":7},{"v":1.72,"d":"1.720"},{"v":1.72,"d":"1.720"},1.719,0,null,null,"TBR"]
[928,122.07316,"C8H10O","(S)-1-Phenylethanol",null,7.970019505297739,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Ethylbenzene degradation","map00642","C11348",null,null,"S-1-PHENYLETHANOL","1445-91-6",370,null,"WAPNOHKVXSQRPX-ZETCQYMHSA-N","C[C@H](O)c1ccccc1",1.62,1.62,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,0.008,122.07,1,1,null,-2.9,{"$nulls":5},{"v":14.8,"d":"14.80"},{"$nulls":7},{"v":1.62,"d":"1.620"},{"v":1.62,"d":"1.620"},1.622,0,null,null,"TBR"]
[931,122.07316,"C8H10O","2-Methylbenzyl alcohol",null,7.930133807851976,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG","Toluene and xylene degradation","map00622","C07213",{"$nulls":3},"89-95-2",null,null,"XPNGNIFUDRPBFJ-UHFFFAOYSA-N","Cc1ccccc1CO",1.72,1.72,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,0.008,122.07,1,1,null,-2.8,{"$nulls":5},{"v":15,"d":"15.00"},{"$nulls":7},{"v":1.72,"d":"1.720"},{"v":1.72,"d":"1.720"},1.719,0,null,null,"TBR"]
[929,122.07316,"C8H10O","4-Ethylphenol",null,7.5901712306791405,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Bisphenol A degradation","map00363","C13637",null,null,"CPD-10596","123-07-9",31126,null,"HXDOZKJGKXYMEW-UHFFFAOYSA-N","CCc1ccc(O)cc1",2.63,2.63,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,0.008,122.07,1,1,null,-5.4,{"$nulls":5},{"v":10.3,"d":"10.30"},{"$nulls":7},{"v":2.63,"d":"2.630"},{"v":2.63,"d":"2.630"},2.607,0]
[930,122.07316,"C8H10O","[FA (8:3)] 2,4,6-octatrienal",null,7.4442704246334275,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000036",{"$nulls":5},"ZUZGMJKUENNLQL-ICDJNDDTSA-N","C/C=C/C=C/C=C/C=O",1.82,1.82,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},122.0731649,0,1,null,-4.212980572,{"$nulls":13},1.815,1.815,1.815,0]
[932,122.07316,"C8H10O","2-Ethylphenol",null,7.5901712306791405,null,null,"KEGG",null,null,"C14385",{"$nulls":3},"90-00-6",null,null,"IXQGCWUGDFDQMF-UHFFFAOYSA-N","CCc1ccccc1O",2.63,2.63,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,0.008,122.07,1,1,null,-2.8,{"$nulls":5},{"v":10.3,"d":"10.30"},{"$nulls":7},{"v":2.63,"d":"2.630"},{"v":2.63,"d":"2.630"},2.607,0]
[933,122.07316,"C8H10O","3-Ethylphenol",null,7.5901712306791405,null,null,"KEGG",null,null,"C14386",{"$nulls":3},"620-17-7",null,null,"HMNKTRSOROOSPP-UHFFFAOYSA-N","CCc1cccc(O)c1",2.63,2.63,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,0.008,122.07,1,1,null,-5.5,{"$nulls":5},{"v":10.1,"d":"10.10"},{"$nulls":7},{"v":2.63,"d":"2.630"},{"v":2.63,"d":"2.630"},2.595,0]
[934,122.07316,"C8H10O","2,4-Dimethylphenol",null,7.656417459429294,null,null,"KEGG",null,null,"C14582",{"$nulls":3},"105-67-9",null,null,"KUFFULVDNCHOFZ-UHFFFAOYSA-N","CC1=CC(=C(C=C1)O)C",{"v":2.7,"d":"2.70"},{"v":2.7,"d":"2.70"},{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.008,122.0731649,1,1,null,-5.421853859,{"$nulls":5},10.71424179,{"$nulls":7},2.697,2.696,2.688,0]
[935,122.07316,"C8H10O","R-1-phenylethanol",null,7.970019505297739,null,null,"Metacyc",{"$nulls":5},"CPD-10595",null,45616,null,"WAPNOHKVXSQRPX-SSDOTTSWSA-N","CC(O)C1=CC=CC=C1",1.62,1.62,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,0.008,122.07,1,1,null,-2.9,{"$nulls":5},{"v":14.8,"d":"14.80"},{"$nulls":7},{"v":1.62,"d":"1.620"},{"v":1.62,"d":"1.620"},1.622,0]
[936,122.07316,"C8H10O","3,4-dimethylphenol",null,7.656417459429294,null,null,"Metacyc",{"$nulls":5},"CPD-10888",null,39839,null,"YCOXTKKNXUZSKD-UHFFFAOYSA-N","CC1=CC=C(O)C=C1C",2.7,2.7,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.008,122.07,1,1,null,-5.4,{"$nulls":5},{"v":10.5,"d":"10.50"},{"$nulls":7},{"v":2.7,"d":"2.700"},{"v":2.7,"d":"2.700"},2.682,0]
[937,{"v":122.0844,"d":"122.08440"},"C7H10N2","2,4-Diaminotoluene",null,13.710139719819633,null,null,"KEGG",null,null,"C14401",{"$nulls":3},"95-80-7",null,null,"VOZKAJLKRJDJLL-UHFFFAOYSA-N","Cc1ccc(N)cc1N",0.83,-1.13,{"v":1.2,"d":"1.20"},{"v":0,"d":"0.00"},0,1,0,0.016,122.08,2,2,null,5.6,{"v":2.9,"d":"2.90"},{"$nulls":12},{"v":0.49,"d":"0.490"},{"v":0.82,"d":"0.820"},0.829,0]
[938,{"v":122.0844,"d":"122.08440"},"C7H10N2","2-pyridylethylamine",null,17.87896772767768,null,null,"Metacyc",{"$nulls":5},"CPD-10829",{"$nulls":3},"XPQIPUZPSLAZDV-UHFFFAOYSA-N","NCCC1=CC=CC=N1",0.18,-3.38,1.74,{"v":0,"d":"0.00"},2,1,0,0.008,122.08,1,2,null,9.6,{"v":4,"d":"4.00"},{"$nulls":12},{"v":-2.81,"d":"-2.810"},{"v":-1.94,"d":"-1.940"},-0.495,0]
[939,122.90634,"AsO3","Arsenite",null,8.836281268679775,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","arsonoacetate degradation __ arsenate reduction (respiratory) __ arsenate detoxification I __ arsenite oxidation (respiratory)",null,"C06697",null,"HMDB11620","CPD-763",null,49900,null,"OWTFKEBRIAXSMO-UHFFFAOYSA-N","[O-][As]([O-])[O-]",-0.86,-0.86,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},122.91,0,3,null,-6.2,{"v":-6.2,"d":"-6.20"},{"v":-6.2,"d":"-6.20"},null,null,{"v":1,"d":"1.00"},{"v":6.8,"d":"6.80"},{"v":11.3,"d":"11.30"},{"v":19.5,"d":"19.50"},{"$nulls":5},{"v":-0.88,"d":"-0.880"},{"v":-1.51,"d":"-1.510"},{"v":-2.77,"d":"-2.770"},0,{"$nulls":4},"PfApicyc",null,null,"Humancyc"]
[940,122.96836,"C2H6BrN","2-bromoethylamine",null,13.684559094296628,null,null,"Metacyc",{"$nulls":5},"2-BROMOETHYLAMINE",{"$nulls":3},"IZQAUUVBKYXMET-UHFFFAOYSA-N","NCCBr",0.15,-2.81,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},1,0,0,0.008,122.97,1,1,null,8.6,{"$nulls":13},{"v":-2.55,"d":"-2.550"},{"v":-1.01,"d":"-1.010"},0.075,0]
[941,123.00871,"C3H6NO2Cl","3-Chloro-D-alanine",null,13.940396963372576,null,null,"KEGG_Metacyc",null,null,"C02634",null,null,"3-CHLORO-D-ALANINE",null,1470,null,"ASBJGPTTYPEMLP-UWTATZPHSA-N","N[C@H](CCl)C(O)=O",-2.67,-2.67,{"v":1,"d":"1.00"},0.98,2,0,0,0.016,123.01,2,3,null,8.5,{"$nulls":5},{"v":1.7,"d":"1.70"},{"$nulls":7},{"v":-2.67,"d":"-2.670"},{"v":-2.7,"d":"-2.700"},-3.188,0,{"$nulls":8},"Ecocyc"]
[942,123.00871,"C3H6NO2Cl","3-Chloro-L-alanine",null,13.940396963372576,null,null,"KEGG_Metacyc",null,null,"C02635",null,null,"CHLORALAN-CPD",null,1471,null,"ASBJGPTTYPEMLP-REOHCLBHSA-N","N[C@@H](CCl)C(O)=O",-2.67,-2.67,{"v":1,"d":"1.00"},0.98,2,0,0,0.016,123.01,2,3,null,8.5,{"$nulls":5},{"v":1.7,"d":"1.70"},{"$nulls":7},{"v":-2.67,"d":"-2.670"},{"v":-2.7,"d":"-2.700"},-3.188,0]
[943,123.00871,"C3H6NO2Cl","3-chloro-DL-alanine",null,13.940396963372576,null,null,"Metacyc",{"$nulls":5},"3-CHLORO-DL-ALANINE",{"$nulls":3},"ASBJGPTTYPEMLP-UHFFFAOYSA-N","C(C(C(=O)O)N)Cl",-2.67,-2.67,{"v":1,"d":"1.00"},0.98,2,0,0,0.016,123.0087061,2,3,null,8.516486842,{"$nulls":5},1.703873342,{"$nulls":7},{"v":-2.67,"d":"-2.670"},-2.699,-3.188,0]
[944,123.00871,"C3H6NO2Cl","2-chloro-L-alanine",null,13.496414562481986,null,null,"Metacyc",{"$nulls":5},"CPD0-1475",{"$nulls":3},"YIQPUJZXAGQSKG-VKHMYHEASA-N","CC(N)(Cl)C(O)=O",-1.75,-2.03,{"v":1,"d":"1.00"},0.99,1,0,0,0.016,123.01,2,3,null,6.1,{"$nulls":5},{"v":1.3,"d":"1.30"},{"$nulls":7},{"v":-2.12,"d":"-2.120"},{"v":-3.04,"d":"-3.040"},-3.286,0]
[945,123.01427,"C6H5NS","Thien-2-ylacetonitrile",null,7.70720967253264,null,null,"KEGG",null,null,"C03311",{"$nulls":6},"CLSHQIDDCJTHAJ-UHFFFAOYSA-N","N#CCc1cccs1",1.58,1.58,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},123.01,0,1,null,-8.1,{"$nulls":5},{"v":12.3,"d":"12.30"},{"$nulls":7},{"v":1.58,"d":"1.580"},{"v":1.58,"d":"1.580"},1.582,0]
[946,123.03203,"C6H5NO2","Nicotinate",7.5,10.563361205352635,"Trypanocyc_TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc_HMDB","Nicotinate and nicotinamide metabolism__Alkaloid biosynthesis II","map00760","C00253",null,"HMDB01488","NIACINE","59-67-6",7559,240,"PVNIIMVLHYAWGP-UHFFFAOYSA-N","OC(=O)c1cccnc1",-0.19,-0.16,0.83,0.84,1,1,0,0.008,123.03,1,3,null,4.2,{"$nulls":5},{"v":2.8,"d":"2.80"},{"$nulls":7},{"v":-1.36,"d":"-1.360"},{"v":-2.88,"d":"-2.880"},-3.108,0,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc","Leishcyc","Yeastcyc","Humancyc","Ecocyc"]
[947,123.03203,"C6H5NO2","Picolinic acid",null,11.586305857485728,null,null,"KEGG_Metacyc_HMDB","Glycerophosphoinositols",null,"C10164",null,"HMDB02243","PICOLINATE","98-98-6",8201,null,"SIOXPEMLGUPBBT-UHFFFAOYSA-N","OC(=O)c1ccccn1",-0.86,-0.87,0.99,{"v":1,"d":"1.00"},1,1,0,0.008,123.03,1,3,null,5.5,{"$nulls":5},{"v":1,"d":"1.00"},{"$nulls":7},{"v":-1.15,"d":"-1.150"},{"v":-2.44,"d":"-2.440"},{"v":-2.72,"d":"-2.720"},0]
[948,123.03203,"C6H5NO2","Nitrobenzene",null,9.148276331160085,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Naphthalene and anthracene degradation","map00626","C06813",null,null,"BENZENE-NO2","98-95-3",7588,null,"LQNUZADURLCDLV-UHFFFAOYSA-N","[O-][N+](=O)c1ccccc1",1.91,1.91,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},1,1,0,{"v":0,"d":"0.000"},123.03,0,2,1,-9.7,{"$nulls":4},{"v":1,"d":"1.00"},{"$nulls":8},{"v":1.91,"d":"1.910"},{"v":1.91,"d":"1.910"},1.913,0]
[949,123.03203,"C6H5NO2","Isonicotinic acid",null,8.765332129150028,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - other enzymes","map00983","C07446",{"$nulls":3},"55-22-1",6032,849,"TWBYWOBDOCUKOW-UHFFFAOYSA-N","OC(=O)c1ccncc1",0.15,0.07,0.07,0.37,1,1,0,0.008,123.03,1,3,null,2.3,{"$nulls":5},{"v":3.7,"d":"3.70"},{"$nulls":7},{"v":-1.48,"d":"-1.480"},{"v":-2.93,"d":"-2.930"},{"v":-3.11,"d":"-3.110"},0]
[950,123.04326,"C5H5N3O","Pyrazinamide",null,9.356582773449704,"Trypanocyc",null,"KEGG_Metacyc",null,null,"C01956",null,null,"PYRAZINAMIDE","98-96-4",8656,2196,"IPEHBUMCGVEMRF-UHFFFAOYSA-N","NC(=O)c1cnccn1",-1.23,-1.23,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,0.008,123.04,1,3,null,-0.7,{"v":-4.8,"d":"-4.80"},{"v":-9,"d":"-9.00"},{"$nulls":3},{"v":13.1,"d":"13.10"},{"$nulls":7},{"v":-1.23,"d":"-1.230"},{"v":-1.23,"d":"-1.230"},-1.226,0,null,null,"Trypanocyc",{"$nulls":5},"Ecocyc"]
[951,123.06841,"C7H9NO","2-amino-4-methylphenol",null,11.540138111167542,null,null,"Metacyc",{"$nulls":5},"CPD-7366",{"$nulls":3},"ZMXYNJXDULEQCK-UHFFFAOYSA-N","CC1=CC(N)=C(O)C=C1",1.45,0.13,0.95,{"v":0,"d":"0.00"},0,1,0,0.016,123.07,2,2,null,4.7,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":10.7,"d":"10.70"},{"$nulls":7},{"v":1.29,"d":"1.290"},{"v":1.35,"d":"1.350"},1.345,0]
[952,123.06841,"C7H9NO","2-amino-m-cresol",null,11.130800566845227,null,null,"Metacyc",{"$nulls":5},"CPD-9130",{"$nulls":3},"FEDLEBCVFZMHBP-UHFFFAOYSA-N","CC1=CC=CC(O)=C1N",1.45,0.4,0.89,{"v":0,"d":"0.00"},0,1,0,0.016,123.07,2,2,null,4.4,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":10.5,"d":"10.50"},{"$nulls":7},{"v":1.32,"d":"1.320"},{"v":1.35,"d":"1.350"},{"v":1.34,"d":"1.340"},0]
[953,123.06841,"C7H9NO","4-hydroxylaminotoluene",null,10.030980949645167,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","4-nitrotoluene degradation II",{"$nulls":4},"CPD-9146",{"$nulls":3},"AGJOAIMUXIQLCN-UHFFFAOYSA-N","CC1=CC=C(NO)C=C1",0.99,1.99,0.99,{"v":0,"d":"0.00"},1,1,0,0.016,123.07,2,2,null,5.7,{"v":-2.7,"d":"-2.70"},{"$nulls":4},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},{"$nulls":6},{"v":2,"d":"2.000"},{"v":2,"d":"2.000"},1.995,0]
[954,123.06841,"C7H9NO","6-amino-m-cresol",null,11.703712448962941,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","4-nitrotoluene degradation II",{"$nulls":4},"CPD-9147",{"$nulls":3},"HCPJEHJGFKWRFM-UHFFFAOYSA-N","CC1=CC=C(N)C(O)=C1",1.45,-0.02,0.96,{"v":0,"d":"0.00"},0,1,0,0.016,123.07,2,2,null,4.9,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":10.4,"d":"10.40"},{"$nulls":7},{"v":1.25,"d":"1.250"},{"v":1.35,"d":"1.350"},1.338,0]
[955,123.95055,"CH5AsO2","Methylarsonite",null,9.816070871598424,null,"Xenobiotics Biodegradation and Metabolism","Metacyc_HMDB","arsenate detoxification I",{"$nulls":3},"HMDB12259","METHYLARSONITE",null,17826,null,"OXBIRPQQKCQWGV-UHFFFAOYSA-N","C[As](O)O",-1,-1,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.016,123.95,2,2,null,-5.5,{"v":-5.5,"d":"-5.50"},{"$nulls":4},{"v":8.6,"d":"8.60"},{"v":14.8,"d":"14.80"},{"$nulls":6},{"v":-1,"d":"-1.000"},{"v":-1.02,"d":"-1.020"},-1.502,0,{"$nulls":4},"PfApicyc",null,null,"Humancyc"]
[956,123.98303,"C2H4O4S","Sulfoacetaldehyde",null,10.660826468147647,"TBR","Amino Acid Metabolism","KEGG_Metacyc","Taurine and hypotaurine metabolism","map00430","C00593",null,null,"SULFOACETALDEHYDE","32797-12-9",9345,null,"JTJIXCMSHWPJJE-UHFFFAOYSA-N","OS(=O)(=O)CC=O",-1.18,-3.56,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},2,0,0,0.008,123.98,1,4,null,-7.4,{"$nulls":5},{"v":-1.7,"d":"-1.70"},{"v":14.6,"d":"14.60"},{"$nulls":6},{"v":-3.56,"d":"-3.560"},{"v":-3.56,"d":"-3.560"},-3.561,0,null,"Central","TBR"]
[957,123.99255,"C2H5O4P","Phosphonoacetaldehyde",null,11.243323185822899,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc","Aminophosphonate metabolism","map00440","C03167",null,null,"CPD-551",null,8155,null,"YEMKIGUKNDOZEG-UHFFFAOYSA-N","OP(O)(=O)CC=O",-1.87,-3.57,{"v":0,"d":"0.00"},0.98,2,0,0,0.016,123.99,2,4,null,-7.3,{"$nulls":5},{"v":1.7,"d":"1.70"},{"v":8.2,"d":"8.20"},{"v":16.9,"d":"16.90"},{"$nulls":5},{"v":-4.16,"d":"-4.160"},{"v":-4.24,"d":"-4.240"},-5.034,0,null,"Central","Trypanocyc_TBR"]
[958,124.00166,"C3H8OS2","6-S-acetyl-dihydrolipoate",null,8.586008225038373,null,null,"Metacyc",{"$nulls":5},"6-S-ACETYL-DIHYDROLIPOATE",{"$nulls":3},"DENGDVFMBXPISV-UHFFFAOYSA-N","CC(O)SCS",0.87,0.69,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,0.016,124,2,1,null,-3.1,{"v":-9.9,"d":"-9.90"},{"$nulls":4},{"v":9.7,"d":"9.70"},{"v":14.4,"d":"14.40"},{"$nulls":6},{"v":0.69,"d":"0.690"},{"v":0.69,"d":"0.690"},0.613,0]
[959,124.00166,"C3H8OS2","Dimercaprol",null,9.214744538666682,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C02924",null,null,"23-DIMERCAPTOPROPAN-1-OL","59-52-9",null,2278,"WQABCVAJNWAXTE-UHFFFAOYSA-N","OCC(S)CS",0.21,0.21,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,0.024,124,3,1,null,-2.8,{"v":-9.6,"d":"-9.60"},{"v":-9.8,"d":"-9.80"},{"$nulls":3},{"v":9.6,"d":"9.60"},{"v":10.4,"d":"10.40"},{"v":15.8,"d":"15.80"},{"$nulls":5},{"v":0.21,"d":"0.210"},{"v":0.21,"d":"0.210"},0.115,0]
[960,124.01605,"C6H4O3","2-Hydroxy-1,4-benzoquinone",null,8.57047500558799,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","gamma-Hexachlorocyclohexane degradation__1,4-Dichlorobenzene degradation","map00361","C07103",null,null,"HYDROXYBENZOQUINONE",null,1112,null,"GPLIMIJPIZGPIF-UHFFFAOYSA-N","OC1=CC(=O)C=CC1=O",0.51,0.51,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.008,124.02,1,3,null,-5,{"v":-9,"d":"-9.00"},{"$nulls":4},{"v":10,"d":"10.00"},{"$nulls":7},{"v":0.51,"d":"0.510"},{"v":0.5,"d":"0.500"},{"v":0.46,"d":"0.460"},0,null,null,"TBR"]
[961,124.01941,"C3H8O3S","propanesulfonate",null,9.78568275154902,null,null,"Metacyc",{"$nulls":5},"CPD-10435",{"$nulls":3},"KCXFHTAICRTXLI-UHFFFAOYSA-N","CCCS(O)(=O)=O",-0.27,-2.3,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},2,0,0,0.008,124.02,1,3,{"$nulls":7},{"v":-1.1,"d":"-1.10"},{"$nulls":7},{"v":-2.31,"d":"-2.310"},{"v":-2.31,"d":"-2.310"},-2.305,0]
[962,124.02728,"C5H4N2O2","pyrazinoate",null,9.053360171680382,"Trypanocyc",null,"Metacyc",{"$nulls":5},"PYRAZINOIC-ACID",{"$nulls":3},"NIPZZXUFJPQHNH-UHFFFAOYSA-M","OC(=O)c1cnccn1",-0.42,-0.75,{"v":0,"d":"0.00"},0.53,1,1,0,0.008,124.03,1,4,null,-1,{"v":-4.6,"d":"-4.60"},{"$nulls":4},{"v":3.4,"d":"3.40"},{"$nulls":7},{"v":-2.47,"d":"-2.470"},{"v":-3.81,"d":"-3.810"},-3.944,0,null,null,"Trypanocyc",{"$nulls":5},"Ecocyc"]
[963,124.02893,"C3H9O3P","propylphosphonate",null,10.025589196468262,null,null,"Metacyc",{"$nulls":5},"CPD0-1076",{"$nulls":3},"NSETWVJZUWGCKE-UHFFFAOYSA-M","CCCP(O)(O)=O",-0.61,-1.94,{"v":0,"d":"0.00"},0.98,2,0,0,0.016,124.03,2,3,{"$nulls":7},{"v":1.8,"d":"1.80"},{"v":8.3,"d":"8.30"},{"$nulls":6},{"v":-2.63,"d":"-2.630"},{"v":-2.7,"d":"-2.700"},-3.418,0]
[964,124.03244,"C7H5FO","3-fluorobenzaldehyde",null,7.616918006513314,null,null,"Metacyc",{"$nulls":5},"CPD-8780",{"$nulls":3},"PIKNVEVCWAAOMJ-UHFFFAOYSA-N","FC1=CC(C=O)=CC=C1",1.86,1.83,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},124.03,0,1,null,-7.1,{"$nulls":13},{"v":1.83,"d":"1.830"},{"v":1.83,"d":"1.830"},1.828,0]
[966,124.05243,"C7H8O2","4-Methylcatechol",null,8.273288567128377,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Toluene and xylene degradation__1- and 2-Methylnaphthalene degradation","map00622","C06730",null,"HMDB00873","4-METHYLCATECHOL","452-86-8",1897,5834,"ZBCATMYQYDCTIZ-UHFFFAOYSA-N","Cc1ccc(O)c(O)c1",1.88,1.88,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.016,124.05,2,2,null,-6.2,{"v":-6.3,"d":"-6.30"},{"$nulls":4},{"v":9.6,"d":"9.60"},{"v":13,"d":"13.00"},{"$nulls":6},{"v":1.88,"d":"1.880"},{"v":1.88,"d":"1.880"},1.773,0,null,null,"TBR"]
[969,124.05243,"C7H8O2","2,3-Dihydroxytoluene",null,8.273288567128377,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation__1- and 2-Methylnaphthalene degradation","map00622","C02923",null,null,"CPD-111","488-17-5",887,null,"PGSWEKYNAOWQDF-UHFFFAOYSA-N","Cc1cccc(O)c1O",1.88,1.88,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.016,124.05,2,2,null,-6.3,{"v":-6.3,"d":"-6.30"},{"$nulls":4},{"v":9.6,"d":"9.60"},{"v":13,"d":"13.00"},{"$nulls":6},{"v":1.88,"d":"1.880"},{"v":1.88,"d":"1.880"},1.782,0,null,null,"TBR"]
[965,124.05243,"C7H8O2","o-Methoxyphenol",null,8.014500431298922,null,"Xenobiotics Drugs etc","KEGG_Metacyc_HMDB",null,null,"C01502",null,"HMDB01398","CPD-400","90-05-1",5549,6217,"LHGVFZTZFXWLCP-UHFFFAOYSA-N","COc1ccccc1O",1.51,1.51,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,0.008,124.05,1,2,null,-4.9,{"v":-5.1,"d":"-5.10"},{"$nulls":4},{"v":10,"d":"10.00"},{"$nulls":7},{"v":1.51,"d":"1.510"},{"v":1.51,"d":"1.510"},1.469,0,{"$nulls":7},"Humancyc"]
[967,124.05243,"C7H8O2","3-Hydroxybenzyl alcohol",null,8.60826113291728,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","map00622","C03351",null,null,"3-OH-BENZYL-ALCOHOL","620-24-6",1540,null,"OKVJCVWFVRATSG-UHFFFAOYSA-N","OCc1cccc(O)c1",0.9,0.9,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,0.016,124.05,2,2,null,-2.8,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":9.4,"d":"9.40"},{"v":15.2,"d":"15.20"},{"$nulls":6},{"v":0.9,"d":"0.900"},{"v":0.9,"d":"0.900"},0.751,0,{"$nulls":6},"Yeastcyc"]
[968,124.05243,"C7H8O2","Salicyl alcohol",null,8.60826113291728,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C02323",null,null,"CPD-173","90-01-7",9004,null,"CQRYARSYNCAZFO-UHFFFAOYSA-N","OCc1ccccc1O",0.9,0.9,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,0.016,124.05,2,2,null,-2.9,{"v":-5.2,"d":"-5.20"},{"$nulls":4},{"v":9.9,"d":"9.90"},{"v":15.1,"d":"15.10"},{"$nulls":6},{"v":0.9,"d":"0.900"},{"v":0.9,"d":"0.900"},0.853,0,{"$nulls":8},"Ecocyc"]
[970,124.05243,"C7H8O2","Orcinol",null,8.273288567128377,null,null,"KEGG_Metacyc","orcinol degradation",null,"C00727",null,null,"ORCINOL-CPD","504-15-4",7780,null,"OIPPWFOQEKKFEE-UHFFFAOYSA-N","CC1=CC(O)=CC(O)=C1",1.95,1.88,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.016,124.05,2,2,null,-6,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":9,"d":"9.00"},{"v":11.1,"d":"11.10"},{"$nulls":6},{"v":1.88,"d":"1.880"},{"v":1.87,"d":"1.870"},1.598,0]
[971,124.05243,"C7H8O2","4-hydroxybenzyl alcohol",null,8.60826113291728,null,null,"Metacyc",{"$nulls":5},"4-HYDROXY-BENZYL-ALCOHOL","623-05-2",null,null,"BVJSUAQZOZWCKN-UHFFFAOYSA-N","OCC1=CC=C(O)C=C1",0.93,0.9,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,0.016,124.05,2,2,null,-2.8,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":9.5,"d":"9.50"},{"v":15.2,"d":"15.20"},{"$nulls":6},{"v":0.9,"d":"0.900"},{"v":0.9,"d":"0.900"},0.778,0]
[972,124.05243,"C7H8O2","4-methylresorcinol",null,8.273288567128377,null,null,"Metacyc",{"$nulls":5},"4-METHYLRESORCINOL",{"$nulls":3},"FNYDIAAMUCQQDE-UHFFFAOYSA-N","CC1=CC=C(O)C=C1O",1.95,1.88,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.016,124.05,2,2,null,-6,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":9.3,"d":"9.30"},{"v":11.2,"d":"11.20"},{"$nulls":6},{"v":1.88,"d":"1.880"},{"v":1.87,"d":"1.870"},1.692,0]
[973,124.06366,"C6H8N2O","Methylimidazole acetaldehyde",null,11.087180473293527,"TBR","Amino Acid Metabolism","KEGG_HMDB","Histidine metabolism","map00340","C05827",null,"HMDB04181",null,"19639-03-3",19063,null,"GCQHUBANENYTLB-UHFFFAOYSA-N","Cn1cnc(CC=O)c1",-0.06,-1.11,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},2,1,0,{"v":0,"d":"0.000"},124.06,0,2,null,6.3,{"v":-7.5,"d":"-7.50"},{"$nulls":4},{"v":13.3,"d":"13.30"},{"$nulls":7},{"v":-0.72,"d":"-0.720"},{"v":-0.09,"d":"-0.090"},-0.057,0,null,"Central","TBR"]
[974,124.06366,"C6H8N2O","N-Propanoylimidazole",null,8.770312477544751,null,null,"KEGG",null,null,"C03007",{"$nulls":3},"4122-52-5",7335,null,"GDBUORNHWAZSNU-UHFFFAOYSA-N","CCC(=O)n1ccnc1",-0.12,-0.19,0.19,{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},124.06,0,2,null,2.9,{"v":-4.6,"d":"-4.60"},{"$nulls":12},{"v":-0.13,"d":"-0.130"},{"v":-0.13,"d":"-0.130"},-0.125,0]
[975,124.08882,"C8H12O","[FA (8:2)] 2,4-octadienal",null,7.247345904308914,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000034",{"$nulls":5},"DVVATNQISMINCX-YTXTXJHMSA-N","CCC/C=C/C=C/C=O",2.18,2.18,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},124.088815,0,1,null,-4.136414489,{"$nulls":13},2.177,2.177,2.177,0]
[976,124.08882,"C8H12O","[FA (8:2)] 5,7-octadienal",null,7.2608830687420145,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000035",{"$nulls":5},"DAGXMELQLQNAGN-ONEGZZNKSA-N","C=C/C=C/CCCC=O",1.88,1.88,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},5,0,0,{"v":0,"d":"0.000"},124.088815,0,1,null,-6.944549229,{"$nulls":5},15.28167985,{"$nulls":7},1.876,1.876,1.876,0]
[977,125.01467,"C2H7NO3S","Taurine",null,14.153034731574131,"TBR","Lipid Metabolism","KEGG_Metacyc_HMDB","Bile acid biosynthesis__Taurine and hypotaurine metabolism","map00120","C00245",null,"HMDB00251","TAURINE","107-35-7",9406,31,"XOAAWQZATWQOTB-UHFFFAOYSA-N","NCCS(O)(=O)=O",-2.85,-2.85,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},2,0,0,0.016,125.01,2,4,null,9.3,{"$nulls":5},{"v":-1.5,"d":"-1.50"},{"$nulls":7},{"v":-2.85,"d":"-2.850"},{"v":-2.85,"d":"-2.850"},-2.994,0,null,"Central","TBR",{"$nulls":5},"Ecocyc"]
[978,125.02418,"C2H8NO3P","(2-Aminoethyl)phosphonate",null,15.370797894432624,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Aminophosphonate metabolism","map00440","C03557",null,"HMDB11747","CPD-1106","2041-14-7",172,null,"QQVDJLLNRSOCEL-UHFFFAOYSA-N","NCCP(O)(O)=O",-3.07,-3.07,{"v":1,"d":"1.00"},0.99,2,0,0,0.024,125.02,3,4,null,10.4,{"$nulls":5},{"v":1.5,"d":"1.50"},{"v":8.1,"d":"8.10"},{"$nulls":6},{"v":-3.06,"d":"-3.060"},{"v":-2.86,"d":"-2.860"},-2.458,0,null,"Central","TBR"]
[979,125.02418,"C2H8NO3P","D-(1-Aminoethyl)phosphonate",null,15.12040917244871,null,null,"KEGG",null,null,"C03782",{"$nulls":3},"6323-97-3",null,null,"UIQSKEDQPSEGAU-UWTATZPHSA-N","C[C@H](N)P(O)(O)=O",-2.63,-2.63,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},1,0,0,0.024,125.02,3,4,null,10.2,{"$nulls":5},{"v":-0.2,"d":"-0.20"},{"v":6.9,"d":"6.90"},{"$nulls":6},{"v":-2.58,"d":"-2.580"},{"v":-2.07,"d":"-2.070"},-2.001,0]
[980,125.04768,"C6H7NO2","N-Ethylmaleimide",null,8.378690791963317,null,null,"KEGG_Metacyc",null,null,"C02441",null,null,"N-ETHYLMALEIMIDE","128-53-0",7269,null,"HDFGOPSGAURCEO-UHFFFAOYSA-N","CCN1C(=O)C=CC1=O",-0.06,-0.06,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},125.05,0,2,null,-4.3,{"$nulls":13},{"v":-0.06,"d":"-0.060"},{"v":-0.06,"d":"-0.060"},-0.055,0,{"$nulls":8},"Ecocyc"]
[981,125.04768,"C6H7NO2","3-Hydroxyaminophenol",null,11.053774632819792,null,null,"KEGG_Metacyc",null,null,"C14602",null,null,"3-HYDROXYAMINOPHENOL",null,34336,null,"NAKOPKHXTPVJIZ-UHFFFAOYSA-N","ONc1cccc(O)c1",1.18,1.18,0.95,{"v":0,"d":"0.00"},1,1,0,0.024,125.05,3,3,null,4.8,{"v":-2.8,"d":"-2.80"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":9.6,"d":"9.60"},{"v":14.4,"d":"14.40"},{"v":15.3,"d":"15.30"},{"$nulls":5},{"v":1.18,"d":"1.180"},{"v":1.18,"d":"1.180"},1.073,0]
[982,125.04768,"C6H7NO2","Aminohydroquinone",null,11.610231506998103,null,null,"KEGG_Metacyc",null,null,"C14604",null,null,"AMINOHYDROQUINONE",null,13769,null,"SBXKRBZKPQBLOD-UHFFFAOYSA-N","Nc1cc(O)ccc1O",0.54,-0.02,0.73,{"v":0,"d":"0.00"},0,1,0,0.024,125.05,3,3,null,3.9,{"v":-5.9,"d":"-5.90"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":10.1,"d":"10.10"},{"v":12.2,"d":"12.20"},{"$nulls":6},{"v":0.53,"d":"0.530"},{"v":0.54,"d":"0.540"},0.505,0]
[983,125.04768,"C6H7NO2","N-Furfurylformamide",null,8.603234186783412,null,null,"KEGG",null,null,"C02854",{"$nulls":6},"RAZUCHVCRRKTKX-UHFFFAOYSA-N","O=CNCc1ccco1",-0.07,-0.07,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,1,0,0.008,125.05,1,1,null,-1,{"v":-3.6,"d":"-3.60"},{"$nulls":4},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":-0.07,"d":"-0.070"},{"v":-0.07,"d":"-0.070"},-0.071,0]
[984,125.05891,"C5H7N3O","5-Methylcytosine",null,11.799769262717552,"TBR","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism","map00240","C02376",null,"HMDB02894","CPD0-2018","554-01-8",2094,3247,"LRSASMSXMSNRBT-UHFFFAOYSA-N","CC1=C(N)NC(=O)N=C1",-0.75,-1.21,0.66,{"v":0,"d":"0.00"},0,1,0,0.016,125.06,2,3,null,3.8,{"v":1.5,"d":"1.50"},{"$nulls":4},{"v":10.1,"d":"10.10"},{"$nulls":7},{"v":-0.76,"d":"-0.760"},{"v":-0.75,"d":"-0.750"},-0.783,0,null,"Central","TBR"]
[985,125.05891,"C5H7N3O","2-O-Methylcytosine",null,11.545106732551302,null,null,"HMDB",{"$nulls":4},"HMDB04339",{"$nulls":4},"DHYLZDVDOQLEAQ-UHFFFAOYSA-N","COC1=NC=CC(N)=N1",0.34,-0.82,0.96,{"v":0,"d":"0.00"},1,1,0,0.008,125.06,1,4,null,4.9,{"v":-3.2,"d":"-3.20"},{"$nulls":12},{"v":0.24,"d":"0.240"},{"v":0.34,"d":"0.340"},0.336,0]
[986,125.05891,"C5H7N3O","3-Methylcytosine",null,11.27872136452368,null,null,"HMDB",{"$nulls":4},"HMDB11601",{"$nulls":4},"KOLPWZCZXAMXKS-UHFFFAOYSA-N","CN1C(N)=CC=NC1=O",-0.92,-1.37,0.65,{"v":0,"d":"0.00"},0,1,0,0.008,125.06,1,3,null,3.8,{"v":1,"d":"1.00"},{"$nulls":12},{"v":-0.93,"d":"-0.930"},{"v":-0.92,"d":"-0.920"},-0.924,0]
[987,125.05946,"C5H8N3O","N3-methylcytosine",null,17.034463088133673,null,null,"Metacyc",{"$nulls":5},"N3-METHYLCYTOSINE",{"$nulls":3},"UPHQQDZIRIHPHU-UHFFFAOYSA-O","C[N+]1=C(N)C=CNC1=O",-3.4,-4.3,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,1,0,0.016,126.07,2,2,1,-4.8,{"$nulls":5},{"v":8.5,"d":"8.50"},{"$nulls":7},{"v":-4.28,"d":"-4.280"},{"v":-3.63,"d":"-3.630"},-2.695,0,{"$nulls":8},"Ecocyc"]
[988,125.07015,"C4H7N5","2,4,6-triaminopyrimidine",null,15.497475222233215,null,null,"Metacyc",{"$nulls":5},"CPD-9357",{"$nulls":3},"JTTIOYHBNXDJOD-UHFFFAOYSA-N","NC1=CC(N)=NC(N)=N1",-0.36,-2.54,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,1,0,0.024,125.07,3,5,null,7.3,{"v":0.7,"d":"0.70"},{"v":-6.6,"d":"-6.60"},{"$nulls":3},{"v":17.1,"d":"17.10"},{"$nulls":7},{"v":-2.15,"d":"-2.150"},{"v":-0.81,"d":"-0.810"},-0.578,0]
[989,{"v":125.0953,"d":"125.09530"},"C6H11N3","N-Methylhistamine",null,21.99953447134303,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Histidine metabolism","map00340","C05127",null,"HMDB00898","N-METHYL-HISTAMINE","501-75-7",7317,5854,"FHQDWPCFSJMNCT-UHFFFAOYSA-N","CN1C=NC(CCN)=C1",-0.48,-4.55,{"v":2,"d":"2.00"},{"v":0,"d":"0.00"},2,1,0,0.008,125.1,1,2,null,9.6,{"v":6.1,"d":"6.10"},{"$nulls":12},{"v":-4.02,"d":"-4.020"},{"v":-2.61,"d":"-2.610"},-1.152,0,null,"Central","TBR",{"$nulls":4},"Humancyc"]
[990,{"v":125.0953,"d":"125.09530"},"C6H11N3","4-methylhistamine",null,23.797050881479883,null,null,"KEGG_Metacyc",null,null,"C17929",null,null,"CPD-10830",{"$nulls":3},"UGYXPZQILZRKJJ-UHFFFAOYSA-N","CC1=C(CCN)N=CN1",-0.78,-4.59,{"v":2,"d":"2.00"},{"v":0,"d":"0.00"},2,1,0,0.016,125.1,2,2,null,9.6,{"v":6.7,"d":"6.70"},{"$nulls":4},{"v":14.7,"d":"14.70"},{"$nulls":7},{"v":-4.32,"d":"-4.320"},{"v":-2.7,"d":"-2.700"},-1.193,0]
[991,{"v":125.0953,"d":"125.09530"},"C6H11N3","2-methylhistamine",null,27.653095374949938,null,null,"KEGG_Metacyc",null,null,"C17928",null,null,"CPD-10831",{"$nulls":3},"XDKYTXBAVJELDQ-UHFFFAOYSA-N","CC1=NC=C(CCN)N1",-1.03,-6.01,{"v":2,"d":"2.00"},{"v":0,"d":"0.00"},2,1,0,0.016,125.1,2,2,null,9.8,{"v":7.6,"d":"7.60"},{"$nulls":4},{"v":14,"d":"14.00"},{"$nulls":7},{"v":-5.69,"d":"-5.690"},{"v":-3.65,"d":"-3.650"},-1.816,0]
[992,{"v":125.0953,"d":"125.09530"},"C6H11N3","3-Methylhistamine",null,21.755320946814074,null,null,"HMDB",{"$nulls":4},"HMDB01861",{"$nulls":3},6355,"CPAGZVLINCPJEH-UHFFFAOYSA-N","CN1C=NC=C1CCN",-0.82,-4.44,{"v":2,"d":"2.00"},{"v":0,"d":"0.00"},2,1,0,0.008,125.1,1,2,null,9.8,{"v":7,"d":"7.00"},{"$nulls":12},{"v":-4.37,"d":"-4.370"},{"v":-3.2,"d":"-3.200"},-1.662,0]
[993,125.12045,"C8H15N","gamma-Coniceine",null,11.185039007913877,null,null,"KEGG_Metacyc",null,null,"C10138",null,null,"CPD-9424","1604-01-9",null,null,"PQSOVRNZJIENNW-UHFFFAOYSA-N","CCCC1=NCCCC1",2.16,-1.23,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},125.12,0,1,null,8.2,{"$nulls":13},{"v":-0.45,"d":"-0.450"},{"v":1.31,"d":"1.310"},2.098,0]
[994,125.87265,"Cl2Fe","ferrous chloride",null,7.768824982844083,null,null,"Metacyc",{"$nulls":5},"CPD0-1694",null,30812,null,"NMCUIPGRVMDVDB-UHFFFAOYSA-L","Cl[Fe]Cl",1.67,1.67,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},125.87,0,0,{"$nulls":15},{"v":1.67,"d":"1.670"},{"v":1.67,"d":"1.670"},1.669,0]
[995,125.96317,"C2H6S3","Dimethyl trisulfide",null,7.489933862201484,null,null,"KEGG",null,null,"C08372",{"$nulls":3},"3658-80-8",null,null,"YWHLKYXPLRWGSE-UHFFFAOYSA-N","CSSSC",1.94,1.94,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},125.96,0,0,{"$nulls":15},{"v":1.95,"d":"1.950"},{"v":1.95,"d":"1.950"},1.945,0]
[996,125.97181,"CH3O5P","Formyl phosphate",null,13.451615617636245,"TBR","Carbohydrate Metabolism","KEGG_Metacyc","Glyoxylate and dicarboxylate metabolism","map00630","C02405",null,null,"CPD-495","1189-72-6",5148,null,"TVISEJUYYBUVNV-UHFFFAOYSA-N","OP(O)(=O)OC=O",-0.93,-2.92,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},2,0,1,0.016,125.97,2,4,null,-7.2,{"$nulls":5},{"v":1.3,"d":"1.30"},{"v":6.3,"d":"6.30"},{"$nulls":6},{"v":-3.36,"d":"-3.360"},{"v":-4.41,"d":"-4.410"},-5.508,0,null,"Central","TBR"]
[997,125.97181,"CH3O5P","Phosphonoformate",null,11.349588651978568,null,"Amino Acid Metabolism","KEGG_Metacyc","Aminophosphonate metabolism","map00440","C06456",null,null,"CPD-11735","4428-95-9",null,null,"ZJAOAACCNHFJAH-UHFFFAOYSA-N","OC(=O)P(O)(O)=O",-0.83,-2.72,{"v":0,"d":"0.00"},1.01,1,0,0,0.024,125.97,3,5,{"$nulls":7},{"v":1.5,"d":"1.50"},{"v":5.2,"d":"5.20"},{"v":9,"d":"9.00"},{"$nulls":5},{"v":-3.9,"d":"-3.900"},{"v":-5.57,"d":"-5.570"},-6.609,0,null,"Central"]
[998,125.98092,"C2H6O2S2","methylmethanethiosulfonate",null,8.378690791963317,null,null,"Metacyc",{"$nulls":5},"METHYLMETHANETHIOSULFONATE",{"$nulls":3},"XYONNSVDNIRXKZ-UHFFFAOYSA-N","CSS(C)(=O)=O",-0.03,-0.06,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},125.98,0,2,null,-9.1,{"$nulls":13},{"v":-0.06,"d":"-0.060"},{"v":-0.06,"d":"-0.060"},-0.062,0]
[999,125.99868,"C2H6O4S","2-Hydroxyethanesulfonate",null,11.495211445009865,null,"Amino Acid Metabolism","KEGG_Metacyc_HMDB","Taurine and hypotaurine metabolism","map00430","C05123",null,"HMDB03903","CPD-3745","107-36-8",null,6987,"SUMDYPCJJOFFON-UHFFFAOYSA-N","OCCS(O)(=O)=O",-2.91,-3.87,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},2,0,0,0.016,126,2,4,null,-2.9,{"$nulls":5},{"v":-1.4,"d":"-1.40"},{"v":15.1,"d":"15.10"},{"$nulls":6},{"v":-3.88,"d":"-3.880"},{"v":-3.88,"d":"-3.880"},-3.875,0,null,"Central"]
[1021,126.06808,"C7H10O2","[FA (7:1/2:0)] 2-heptenedial",null,7.683774215855197,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000027",{"$nulls":5},"UINBCLLBJYJCNK-DUXPYHPUSA-N","C(C/C=C/C=O)CC=O",0.62,0.62,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},5,0,0,{"v":0,"d":"0.000"},126.0680796,0,2,null,-4.20604968,{"v":-6.959595615,"d":"-6.96"},{"$nulls":4},{"v":15.28026539,"d":"15.28"},{"$nulls":7},0.616,0.616,0.616,0]
[1064,128.04734,"C6H8O3","Dihydrophloroglucinol",null,9.589996893839148,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Benzoate degradation via CoA ligation","map00632","C06719",null,null,"CPD-17",null,4578,null,"JUOPGIRJUCFNBD-UHFFFAOYSA-N","OC1CC(=O)C=C(O)C1",-0.64,-0.64,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.016,128.05,2,3,null,-2.8,-4.5,-6,{"$nulls":3},11.2,15.2,19.3,{"$nulls":5},{"v":-0.64,"d":"-0.640"},{"v":-0.64,"d":"-0.640"},-0.647,0]
[1090,128.08373,"C7H12O2","[FA (7:0)] 6-heptenoic acid",null,7.474042702771763,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030016",null,null,"1119-60-4",38363,null,"RWNJOXUVHRXHSD-UHFFFAOYSA-N","C=CCCCCC(=O)O",1.95,1.94,{"v":0,"d":"0.00"},0.03,5,0,0,0.008,128.0837296,1,2,{"$nulls":7},5.057063486,{"$nulls":7},1.375,-0.366,-1.436,0]
[1131,129.10145,"C4H11N5","Metformin",null,17.024633771327963,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07151",{"$nulls":3},"657-24-9",6801,1180,"XZWYZXLIPXDOLR-UHFFFAOYSA-N","CN(C)C(=N)N=C(N)N",-1.36,-3.66,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,0.023,129.1,3,5,null,12.3,{"v":-1.5,"d":"-1.50"},{"$nulls":12},{"v":-3.67,"d":"-3.670"},{"v":-3.66,"d":"-3.660"},-3.623,0]
[1196,131.05824,"C5H9NO3","L-Glutamate 5-semialdehyde",null,14.215980545506024,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism","map00330","C01165",null,"HMDB02104","L-GLUTAMATE_GAMMA-SEMIALDEHYDE",null,6225,6488,"KABXUUFDPUOJMW-BYPYZUCNSA-N","N[C@@H](CCC=O)C(O)=O",-3.49,-3.5,{"v":1,"d":"1.00"},0.96,4,0,0,0.015,131.06,2,4,null,9.1,{"v":-7,"d":"-7.00"},{"$nulls":4},{"v":2.1,"d":"2.10"},{"v":14.2,"d":"14.20"},{"$nulls":6},{"v":-3.49,"d":"-3.490"},{"v":-3.5,"d":"-3.500"},-3.713,0,null,"Central","Trypanocyc_TBR",null,"PfApicyc","Leishcyc","Yeastcyc","Humancyc","Ecocyc"]
[1221,131.09463,"C6H13NO2","D-Isoleucine",null,12.526018613853076,null,null,"KEGG_Metacyc",null,null,"C06418",null,null,"CPD-12149","443-79-8",4201,null,"AGPKZVBTJJNPAG-CRCLSJGQSA-N","CC[C@H](C)[C@@H](N)C(O)=O",-1.64,-1.7,{"v":1,"d":"1.00"},0.84,3,0,0,0.015,131.09,2,3,null,9.6,{"$nulls":5},{"v":2.8,"d":"2.80"},{"$nulls":7},{"v":-1.65,"d":"-1.650"},{"v":-1.65,"d":"-1.650"},-1.735,0]
[1262,132.05752,"C9H8O","Atropaldehyde",null,7.456285438061492,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - cytochrome P450","map00982","C16592",{"$nulls":6},"ZFBRJUBOJXNIQM-UHFFFAOYSA-N","C=C(C=O)C1=CC=CC=C1",2.04,2.04,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,1,0,{"v":0,"d":"0.000"},132.0575149,0,1,null,-4.564738044,{"$nulls":13},2.042,2.042,2.042,0]
[1285,132.08988,"C5H12N2O2","N4-acetyl-N4-hydroxy-1-aminopropane",null,16.15015842028718,null,null,"Metacyc","rhizobactin 1021 biosynthesis",{"$nulls":4},"CPD-1023",{"$nulls":3},"GESGFMPICZBILN-UHFFFAOYSA-O","CC(=O)N(O)CCCN",-2.67,-4.58,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},3,0,0,0.015,132.09,2,3,null,9.5,{"v":-5.7,"d":"-5.70"},{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":8.3,"d":"8.30"},{"$nulls":7},{"v":-4.51,"d":"-4.510"},{"v":-3.44,"d":"-3.440"},-2.654,0]
[1327,134.05791,"C5H10O4","2-Deoxy-alpha-D-ribopyranose",null,10.461461781781292,null,null,"KEGG",null,null,"C08347",{"$nulls":3},"533-67-5",1086,null,"ZVQAVWAHRUNNPG-LMVFSUKVSA-N","O[C@@H]1C[C@H](O)[C@H](O)CO1",-1.4,-1.4,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.022,134.06,3,4,null,-3.2,{"v":-3.5,"d":"-3.50"},{"v":-3.9,"d":"-3.90"},{"v":-4.3,"d":"-4.30"},null,null,{"v":12.3,"d":"12.30"},{"v":13.4,"d":"13.40"},{"v":15,"d":"15.00"},{"$nulls":5},{"v":-1.4,"d":"-1.400"},{"v":-1.4,"d":"-1.400"},-1.402,0]
[1392,136.10005,"C8H12N2","N,N-Dimethyl-1,4-phenylenediamine",null,9.945352343406991,null,null,"KEGG_Metacyc",null,null,"C04203",null,null,"CPD0-1148","99-98-9",7073,null,"BZORFPDSXLZWJF-UHFFFAOYSA-N","CN(C)c1ccc(C)cc1",2.59,0.67,0.99,{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},135.1,0,1,null,5.5,{"$nulls":13},{"v":2.32,"d":"2.320"},{"v":2.59,"d":"2.590"},2.595,0,{"$nulls":8},"Ecocyc"]
[1417,{"v":136.1252,"d":"136.12520"},"C10H16","Limonene",null,7.165342514421417,null,"Lipids: Prenols","KEGG",null,null,"C06078",{"$nulls":3},"138-86-3",6463,null,"XMGQYMWWDOXHJM-UHFFFAOYSA-N","CC(=C)C1CCC(C)=CC1",3.22,3.22,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},136.13,0,0,{"$nulls":15},{"v":3.22,"d":"3.220"},{"v":3.22,"d":"3.220"},{"v":3.22,"d":"3.220"},0]
[1458,137.99868,"C3H6O4S","2-oxopropane sulfonate",null,10.239662837892817,null,null,"Metacyc",{"$nulls":5},"CPD-8874",{"$nulls":3},"ZYKVCFGIFGTEPR-UHFFFAOYSA-M","CC(=O)CS(O)(=O)=O",-0.74,-3.07,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},2,0,0,0.007,138,1,4,null,-7.7,{"$nulls":5},{"v":-1.4,"d":"-1.40"},{"v":18.3,"d":"18.30"},{"$nulls":6},{"v":-3.07,"d":"-3.070"},{"v":-3.07,"d":"-3.070"},-3.073,0]
[1483,138.07931,"C7H10N2O","ProPAM",null,12.418048292006603,null,null,"KEGG",null,null,"C11765",{"$nulls":3},"57619-23-5",null,null,"ZWDNKJLSSOTOJV-SOFGYWHQSA-N","CN1C=CCC=C1\\C=N\\O",0.41,-1.71,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},1,0,0,0.007,138.08,1,3,null,5.6,{"v":1.3,"d":"1.30"},{"$nulls":4},{"v":11.9,"d":"11.90"},{"$nulls":7},{"v":0.04,"d":"0.040"},{"v":0.41,"d":"0.410"},0.412,0]
[1548,140.08373,"C8H12O2","[FA (8:2)] 5,7-octadienoic acid",null,7.417271352739176,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030442",{"$nulls":5},"TXORZOOFFDVXQY-ONEGZZNKSA-N","C=C/C=C/CCCC(=O)O",2.03,2.02,{"v":0,"d":"0.00"},0.03,5,0,0,0.007,140.0837296,1,2,{"$nulls":7},5.032330209,{"$nulls":7},{"v":1.44,"d":"1.440"},-0.306,{"v":-1.36,"d":"-1.360"},0]
[1589,141.99522,"C4H8OCl2","Bis(2-chloroethyl)ether",null,7.4824753499702705,null,null,"KEGG",null,null,"C14688",{"$nulls":3},"111-44-4",null,null,"ZNSMNVMLTJELDZ-UHFFFAOYSA-N","C(CCl)OCCCl",1.45,1.45,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},141.9952203,0,1,null,-4.139244437,{"$nulls":13},1.454,1.454,1.454,0]
[1622,142.09938,"C8H14O2","[FA methyl(7:0)] 2-methyl-2E-heptenoic acid",null,7.300611310455841,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020102",{"$nulls":5},"FYZUENZXIZCLAZ-VOTSOKGWSA-N","CCCC/C=C(\\C)/C(=O)O",2.65,2.64,{"v":0,"d":"0.00"},0.02,4,0,0,0.007,142.0993797,1,2,{"$nulls":7},5.19109259,{"$nulls":7},2.167,0.458,-0.697,0]
[1655,143.13101,"C8H17NO","Butyro-betaine",null,12.328254075228442,"TBR",null,"KEGG",null,null,"C11459",{"$nulls":6},"NFIMAPQYTHEQEY-UHFFFAOYSA-N","CCCC(=O)C[N+](C)(C)C",-3.02,-3.02,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},144.14,0,1,1,-8.5,{"$nulls":5},{"v":19,"d":"19.00"},{"$nulls":7},{"v":-3.02,"d":"-3.020"},{"v":-3.02,"d":"-3.020"},-3.019,0,null,null,"TBR"]
[1679,144.04226,"C6H8O4","3-Hexenedioicacid",null,8.595237657282532,null,null,"HMDB",{"$nulls":4},"HMDB00393",{"$nulls":3},5382,"YHGNXQAFNHCBTK-OWOJBTEDSA-N","OC(=O)CC=CCC(O)=O",0.13,-0.07,{"v":0,"d":"0.00"},0.43,4,0,0,0.014,144.04,2,4,{"$nulls":7},{"v":3.8,"d":"3.80"},{"v":4.6,"d":"4.60"},{"$nulls":6},{"v":-2.58,"d":"-2.580"},{"v":-5.94,"d":"-5.940"},-6.879,0]
[1744,145.11028,"C7H15NO2","[FA amino(7:0)] 2R-aminoheptanoic acid",null,11.495321040851506,null,"Lipids: Fatty Acyls","Lipidmaps","Amino Fatty Acids",null,null,"LMFA01100013",{"$nulls":5},"RDFMDVXONNIGBC-ZCFIWIBFSA-N","CCCCCC(C(=O)O)N",-1.12,-1.19,{"v":1,"d":"1.00"},0.82,5,0,0,0.014,145.1102787,2,3,null,9.526560702,{"$nulls":5},2.845920628,{"$nulls":7},-1.121,-1.123,-1.224,0]
[1784,146.05791,"C6H10O4","3-Hydroxy-5-oxohexanoate",null,8.970098154019208,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Benzoate degradation via CoA ligation","map00632","C16272",null,null,"CPD-19","109138-72-9",null,null,"APWDZEIBFNZVND-UHFFFAOYSA-N","CC(=O)CC(O)CC(O)=O",-0.5,-0.78,{"v":0,"d":"0.00"},0.17,4,0,0,0.014,146.06,2,4,null,-2.9,{"v":-7.3,"d":"-7.30"},{"$nulls":4},{"v":4.2,"d":"4.20"},{"v":15.1,"d":"15.10"},{"v":17.9,"d":"17.90"},{"$nulls":5},{"v":-2.03,"d":"-2.030"},{"v":-3.75,"d":"-3.750"},-4.207,0]
[1810,146.10553,"C6H14N2O2","L-Lysine",27.39,26.979719802123412,"Trypanocyc_TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Lysine biosynthesis__Lysine degradation__Biotin metabolism__Alkaloid biosynthesis II","map00300","C00047",null,"HMDB00182","LYS","56-87-1",6264,25,"KDXKERNSBIXSRK-YFKPBYRVSA-N","NCCCC[C@H](N)C(O)=O",-3.76,-6.19,{"v":2,"d":"2.00"},0.85,5,0,0,0.021,146.11,3,4,null,10.3,{"v":9.4,"d":"9.40"},{"$nulls":4},{"v":2.7,"d":"2.70"},{"$nulls":7},{"v":-6.12,"d":"-6.120"},{"v":-5.49,"d":"-5.490"},-4.122,0,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc",null,"Yeastcyc","Humancyc","Ecocyc"]
[1851,147.98466,"C6H6Cl2","5,6-Dichloro-1,3-cyclohexadiene",null,7.4737456965184235,null,null,"KEGG",null,null,"C11352",{"$nulls":6},"JUIXSAKXHQVSIM-UHFFFAOYSA-N","ClC1C=CC=CC1Cl",2.5,2.5,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},147.98,0,0,{"$nulls":15},{"v":2.5,"d":"2.500"},{"v":2.5,"d":"2.500"},2.503,0]
[1886,148.07356,"C6H12O4","(R)-Pantoate",null,9.3192098351065,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Pantothenate and CoA biosynthesis","map00770","C00522",null,null,"L-PANTOATE","470-29-1",350,null,"OTOIIPJYVQJATP-BYPYZUCNSA-N","CC(C)(CO)[C@@H](O)C(O)=O",-0.49,-0.62,{"v":0,"d":"0.00"},0.26,3,0,0,{"v":0.02,"d":"0.020"},148.07,3,4,null,-2.8,{"v":-4,"d":"-4.00"},{"$nulls":4},{"v":4,"d":"4.00"},{"v":13.8,"d":"13.80"},{"v":15.2,"d":"15.20"},{"$nulls":5},{"v":-2.03,"d":"-2.030"},{"v":-3.67,"d":"-3.670"},-4.003,0,null,null,"TBR",{"$nulls":3},"Yeastcyc",null,"Ecocyc"]
[1940,149.98092,"C4H6O2S2","Asparagusate",null,8.322758566572505,null,null,"KEGG_Metacyc",null,null,"C01892",null,null,"ASPARAGUSATE","2224-02-04",2876,null,"AYGMEFRECNWRJC-UHFFFAOYSA-N","OC(=O)C1CSSC1",0.79,0.67,{"v":0,"d":"0.00"},0.25,1,0,0,0.007,149.98,1,2,{"$nulls":7},{"v":4,"d":"4.00"},{"$nulls":7},{"v":-0.73,"d":"-0.730"},{"v":-2.37,"d":"-2.370"},-2.721,0]
[1981,150.05283,"C5H10O5","(2S,4S)-2-methyl-2,3,3,4-tetrahydroxytetrahydrofuran",null,10.964944128590224,null,null,"Metacyc",{"$nulls":5},"CPD-10776",{"$nulls":4},"CC1(O)OCC(O)C1(O)O",-1.19,-1.61,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.027,150.05,4,5,null,-4,{"v":-4.4,"d":"-4.40"},{"v":-4.8,"d":"-4.80"},{"v":-5.2,"d":"-5.20"},{"v":-5.2,"d":"-5.20"},null,{"v":9.2,"d":"9.20"},{"v":10.9,"d":"10.90"},{"v":12.2,"d":"12.20"},{"v":14.1,"d":"14.10"},{"$nulls":4},{"v":-1.61,"d":"-1.610"},{"v":-1.62,"d":"-1.620"},-1.845,0]
[2008,150.10447,"C10H14O","(+)-(S)-Carvone",null,7.372779387560398,"TBR","Lipids: Prenols","KEGG_Metacyc_HMDB","Monoterpenoid biosynthesis__Limonene and pinene degradation","map00902","C11383",null,"HMDB04487","CPD-10037","2244-16-8",5,null,"ULDHMXUKGWMISQ-VIFPVBQESA-N","CC(=C)[C@H]1CC=C(C)C(=O)C1",2.55,2.55,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},150.1,0,1,null,-4.7,{"$nulls":13},{"v":2.55,"d":"2.550"},{"v":2.55,"d":"2.550"},2.553,0,null,null,"TBR"]
[2071,151.99657,"C4H8O2S2","3-Mercapto-2-mercaptomethylpropanoate",null,8.522578969853365,null,null,"KEGG_Metacyc",null,null,"C04371",null,null,"3-MERCAPTO-2-MERCAPTOMETHYLPROPANOATE",null,1571,null,"KRHAHEQEKNJCSD-UHFFFAOYSA-N","OC(=O)C(CS)CS",0.96,0.92,{"v":0,"d":"0.00"},0.08,3,0,0,{"v":0.02,"d":"0.020"},152,3,2,null,-9.6,{"v":-9.6,"d":"-9.60"},{"$nulls":4},{"v":4.6,"d":"4.60"},{"v":9.9,"d":"9.90"},{"v":10.5,"d":"10.50"},{"$nulls":5},{"v":-0.03,"d":"-0.030"},{"v":-1.8,"d":"-1.800"},-2.571,0]
[2112,152.06848,"C5H12O5","Ribitol",null,11.820538815417097,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Pentose and glucuronate interconversions__Riboflavin metabolism","map00040","C00474",null,"HMDB00508","RIBITOL","488-81-3",8841,316,"HEBKCHPVOIAQTA-UHFFFAOYSA-N","OCC(O)C(O)C(O)CO",-3.1,-3.1,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,0.033,152.07,5,5,null,-3,{"v":-3,"d":"-3.00"},{"v":-3.5,"d":"-3.50"},{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},null,{"v":12.8,"d":"12.80"},{"v":13.7,"d":"13.70"},{"v":14.7,"d":"14.70"},{"v":15.5,"d":"15.50"},{"v":16.1,"d":"16.10"},{"$nulls":3},{"v":-3.1,"d":"-3.100"},{"v":-3.1,"d":"-3.100"},{"v":-3.1,"d":"-3.100"},0,null,"Central","TBR"]
[2132,152.12012,"C10H16O","[PR] (+)-Camphor",null,7.456971983645115,null,"Lipids: Prenols","KEGG_Metacyc_Lipidmaps","Isoprenoids",null,"C00808","LMPR0102120001",null,"CPD-862","76-22-2",16,41065,"DSSYKIVIOFKYAU-MHPPCMCBSA-N","CC1(C)C2CCC1(C)C(=O)C2",2.55,2.55,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},152.12,0,1,null,-7.5,{"$nulls":13},{"v":2.55,"d":"2.550"},{"v":2.55,"d":"2.550"},2.553,0]
[2178,153.04259,"C7H7NO3","3-Aminosalicylicacid",null,10.997543784470883,null,null,"HMDB",{"$nulls":4},"HMDB01972",{"$nulls":3},6409,"IQGMRVWUTCYCST-UHFFFAOYSA-N","NC1=CC=CC(C(O)=O)=C1O",0.25,0.33,0.82,{"v":0.8,"d":"0.80"},1,1,0,{"v":0.02,"d":"0.020"},153.04,3,4,null,4.2,{"v":-6.4,"d":"-6.40"},{"$nulls":4},{"v":2.9,"d":"2.90"},{"v":14.6,"d":"14.60"},{"$nulls":6},{"v":-0.85,"d":"-0.850"},{"v":-2.22,"d":"-2.220"},-2.376,0]
[2223,154.09938,"C9H14O2","[FA (9:0)] 4-nonynoic acid",null,7.097524489836299,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030505",{"$nulls":5},"LWMGSJYVDCEMDH-UHFFFAOYSA-N","CCCCC#CCCC(=O)O",2.73,2.71,{"v":0,"d":"0.00"},0.05,6,0,0,0.006,154.0993797,1,2,{"$nulls":7},4.782073349,{"$nulls":7},1.936,0.161,-0.719,0]
[2267,155.03475,"C3H10NO4P","N-Methylethanolamine phosphate",null,17.57639644927534,"Trypanocyc_TBR","Lipid Metabolism","KEGG_Metacyc","Glycerophospholipid metabolism","map00564","C01210",null,null,"CPD-406",null,7314,null,"HZDCAHRLLXEQFY-UHFFFAOYSA-N","CNCCOP(O)(O)=O",-2.56,-2.56,{"v":1,"d":"1.00"},0.99,4,0,1,0.019,155.03,3,4,null,8.3,{"$nulls":5},{"v":1.5,"d":"1.50"},{"v":6.5,"d":"6.50"},{"$nulls":6},{"v":-2.53,"d":"-2.530"},{"v":-2.33,"d":"-2.330"},-3.016,0,null,"Central","Trypanocyc_TBR",null,"PfApicyc"]
[2305,156.04226,"C7H8O4","2,3-Dihydro-2,3-dihydroxybenzoate",null,9.723422427270384,null,"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG_Metacyc","Biosynthesis of siderophore group nonribosomal peptides","map01053","C04171",null,null,"DIHYDRO-DIOH-BENZOATE",null,877,null,"INCSWYKICIYAHB-WDSKDSINSA-N","OC1C=CC=C(C1O)C(O)=O",-0.77,-0.86,{"v":0,"d":"0.00"},0.19,1,0,0,0.019,156.04,3,4,null,-3.4,{"v":-3.6,"d":"-3.60"},{"$nulls":4},{"v":4.1,"d":"4.10"},{"v":13.4,"d":"13.40"},{"v":14.8,"d":"14.80"},{"$nulls":5},{"v":-2.17,"d":"-2.170"},{"v":-3.86,"d":"-3.860"},-4.282,0,{"$nulls":4},"PfApicyc",{"$nulls":3},"Ecocyc"]
[2333,156.11503,"C9H16O2","[FA hydroxy(9:1)] 4-hydroxy-2-nonenal",null,7.393276919890037,null,"Lipids: Fatty Acyls","Metacyc_Lipidmaps_HMDB","Fatty aldehydes",null,null,"LMFA06000051","HMDB04362","CPD-10806",null,32585,null,"JVJFIQYAHPMBBX-FNORWQNLSA-N","CCCCCC(O)C=CC=O",1.75,1.75,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},6,0,0,0.006,156.12,1,2,null,-2.9,-5.2,{"$nulls":4},14.9,{"$nulls":7},{"v":1.75,"d":"1.750"},{"v":1.75,"d":"1.750"},1.753,0]
[2358,156.99306,"C6H4NO2Cl","4-Chloronitrobenzene",null,8.822553342820553,null,null,"KEGG_Metacyc",null,null,"C14456",null,null,"CPD-9154","100-00-5",null,null,"CZGCEKJOLUNIFY-UHFFFAOYSA-N","[O-][N+](=O)C1=CC=C(Cl)C=C1",2.52,2.52,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},1,1,0,{"v":0,"d":"0.000"},156.99,0,2,1,{"$nulls":5},{"v":1,"d":"1.00"},{"$nulls":8},{"v":2.52,"d":"2.520"},{"v":2.52,"d":"2.520"},2.517,0]
[2399,158.07317,"C11H10O","1-Hydroxymethylnaphthalene",null,7.679179066699713,null,"Xenobiotics Biodegradation and Metabolism","KEGG","1- and 2-Methylnaphthalene degradation","map00624","C14089",{"$nulls":3},"4780-79-4",34092,null,"PBLNHHSDYFYZNC-UHFFFAOYSA-N","OCc1cccc2ccccc12",2.2,2.2,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,2,0,0.006,158.07,1,1,null,-2.7,{"$nulls":5},{"v":15.1,"d":"15.10"},{"$nulls":7},{"v":2.2,"d":"2.200"},{"v":2.2,"d":"2.200"},2.195,0]
[2464,160.03718,"C6H8O5","3-Oxoadipate",null,8.593422579958354,"Trypanocyc_TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Benzoate degradation via hydroxylation","map00362","C00846",null,"HMDB00398","3-KETO-ADIPATE","689-31-6",1631,5387,"RTGHRDFWYQHVFW-UHFFFAOYSA-N","OC(=O)CCC(=O)CC(O)=O",-0.18,-0.53,{"v":0,"d":"0.00"},0.67,5,0,0,0.012,160.04,2,5,null,-7.5,{"$nulls":5},{"v":3.5,"d":"3.50"},{"v":4.2,"d":"4.20"},{"v":15.1,"d":"15.10"},{"$nulls":5},{"v":-3.48,"d":"-3.480"},{"v":-6.61,"d":"-6.610"},-7.211,0,null,null,"Trypanocyc_TBR"]
[2487,160.10005,"C10H12N2","Tolazoline",null,11.630163618921495,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07147",{"$nulls":3},"59-98-3",9614,2867,"JIVZKJJQOZQXQB-UHFFFAOYSA-N","C(C1=NCCN1)c1ccccc1",1.2,-1.21,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},2,1,0,0.006,160.1,1,2,null,10.2,{"$nulls":13},{"v":-1.21,"d":"-1.210"},{"v":-1.08,"d":"-1.080"},-0.039,0]
[2529,161.06881,"C6H11NO4","2,2'-Iminodipropanoate",null,14.149898735317096,null,null,"KEGG_Metacyc",null,null,"C03210",null,null,"CPD-310",null,857,null,"FIOHTMQGSFVHEZ-ZXZARUISSA-N","CC(NC(C)C(O)=O)C(O)=O",-2.93,-3.15,{"v":1,"d":"1.00"},1.56,4,0,0,0.019,161.07,3,5,null,8.8,{"$nulls":5},{"v":2.5,"d":"2.50"},{"v":3.2,"d":"3.20"},{"$nulls":6},{"v":-4.94,"d":"-4.940"},{"v":-6.15,"d":"-6.150"},{"v":-6.57,"d":"-6.570"},0]
[2554,162.01644,"C5H6O6","4-Hydroxy-2-oxoglutarate",null,10.0529681767488,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Glyoxylate and dicarboxylate metabolism","map00630","C01127",null,"HMDB02070","D-4-HYDROXY-2-KETO-GLUTARATE","1187-99-1",1838,6471,"WXSKVKPSMAHCSG-UHFFFAOYSA-N","OC(CC(=O)C(O)=O)C(O)=O",-0.82,-2.28,{"v":0,"d":"0.00"},1.51,4,0,0,0.019,162.02,3,6,null,-3.9,{"v":-9.7,"d":"-9.70"},{"$nulls":4},{"v":2.4,"d":"2.40"},{"v":3.3,"d":"3.30"},{"v":14.1,"d":"14.10"},{"v":17.6,"d":"17.60"},{"$nulls":4},{"v":-5.92,"d":"-5.920"},{"v":-7.77,"d":"-7.770"},{"v":-7.88,"d":"-7.880"},0,null,"Central","TBR",{"$nulls":4},"Humancyc","Ecocyc"]
[2595,162.06808,"C10H10O2","4-Hydroxycinnamoylmethane",null,7.6017655728595885,null,null,"KEGG_Metacyc","raspberry ketone biosynthesis",null,"C12088",null,null,"CPD-8636","3160-35-8",null,null,"OCNIKEFATSKIBE-NSCUHMNNSA-N","CC(=O)\\C=C\\c1ccc(O)cc1",2.16,2.16,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,1,0,0.006,162.07,1,2,null,-4.7,{"v":-6.4,"d":"-6.40"},{"$nulls":4},{"v":9,"d":"9.00"},{"v":19.7,"d":"19.70"},{"$nulls":6},{"v":2.16,"d":"2.160"},{"v":2.15,"d":"2.150"},1.885,0]
[2660,163.96073,"C3H4OF2Cl2","Methoxyflurane",null,7.367602269439802,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07517",{"$nulls":3},"76-38-0",null,null,"RFKMCNOHBTXSMU-UHFFFAOYSA-N","COC(F)(F)C(Cl)Cl",2.31,2.31,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},163.96,0,1,null,-4.5,{"$nulls":13},{"v":2.31,"d":"2.310"},{"v":2.31,"d":"2.310"},2.306,0]
[2701,164.06847,"C6H12O5","alpha-D-Quinovopyranose",null,10.971586224116262,null,null,"KEGG",null,null,"C08352",{"$nulls":3},"7658-08-04",10267,null,"SHZGCJCMOBCMKK-DVKNGEFBSA-N","C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O",-1.89,-1.89,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.024,164.07,4,5,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},{"v":-4.4,"d":"-4.40"},{"v":-4.4,"d":"-4.40"},null,{"v":11.3,"d":"11.30"},{"v":12.7,"d":"12.70"},{"v":13.7,"d":"13.70"},{"v":14.9,"d":"14.90"},{"$nulls":4},{"v":-1.89,"d":"-1.890"},{"v":-1.89,"d":"-1.890"},-1.888,0]
[2726,164.12012,"C11H16O","p-tert-Amylphenol",null,7.12053563106121,null,null,"KEGG",null,null,"C14226",{"$nulls":3},"80-46-6",null,null,"NRZWYNLTFLDQQX-UHFFFAOYSA-N","CCC(C)(C)C1=CC=C(C=C1)O",3.66,3.66,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,1,0,0.006,164.1201151,1,1,null,-5.447512582,{"$nulls":5},10.23345175,{"$nulls":7},3.659,3.659,3.635,0]
[2791,166.05647,"C8H10N2S","Ethionamide",null,10.461669261225946,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07665",{"$nulls":3},"536-33-4",4885,null,"AEOCXXJPGCBFJA-UHFFFAOYSA-N","CCc1cc(ccn1)C(N)=S",1.33,0.14,0.97,{"v":0,"d":"0.00"},2,1,0,0.006,166.06,1,1,null,5,{"v":-5.6,"d":"-5.60"},{"$nulls":4},{"v":11.9,"d":"11.90"},{"$nulls":7},{"v":1.21,"d":"1.210"},{"v":1.33,"d":"1.330"},1.327,0]
[2824,166.09938,"C10H14O2","Dolichodial",null,7.630433726490142,null,null,"KEGG",null,null,"C09777",{"$nulls":3},"5951-57-5",4685,null,"BORBLDJNKYHVJP-FXBDTBDDSA-N","C[C@H]1CC[C@@H]([C@@H]1C=O)C(=C)C=O",1.28,1.28,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},166.1,0,2,null,-4.6,{"v":-7.2,"d":"-7.20"},{"$nulls":4},{"v":16.3,"d":"16.30"},{"$nulls":7},{"v":1.28,"d":"1.280"},{"v":1.28,"d":"1.280"},1.278,0]
[2856,167.05824,"C8H9NO3","p-Aminosalicylic acid methyl ester",null,8.201073830648804,null,null,"KEGG",null,null,"C14170",{"$nulls":3},"4136-97-4",null,null,"QQOXBFUTRLDXDP-UHFFFAOYSA-N","COC(=O)c1ccc(N)cc1O",1.49,1.46,0.08,{"v":0,"d":"0.00"},2,1,0,0.012,167.06,2,3,null,2.4,{"v":-4.3,"d":"-4.30"},{"v":-8.2,"d":"-8.20"},{"$nulls":3},{"v":9.9,"d":"9.90"},{"$nulls":7},{"v":1.49,"d":"1.490"},{"v":1.49,"d":"1.490"},1.446,0]
[2881,167.98238,"C3H5O6P","hydroxypyruvaldehyde phosphate",null,12.428676589951733,null,null,"Metacyc",{"$nulls":5},"CPD-10793",null,51283,null,"NZAAQWRNVFEKME-UHFFFAOYSA-N","OP(O)(=O)OCC(=O)C=O",-0.94,-2.82,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},4,0,1,0.012,167.98,2,5,null,-9,{"$nulls":5},{"v":1.1,"d":"1.10"},{"v":6.2,"d":"6.20"},{"v":14.2,"d":"14.20"},{"$nulls":5},{"v":-3.2,"d":"-3.200"},{"v":-4.36,"d":"-4.360"},{"v":-5.37,"d":"-5.370"},0]
[2926,168.11503,"C10H16O2","(3S,6S)-6-Isopropenyl-3-methyl-2-oxo-oxepanone",null,7.444953743326075,"TBR","Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Limonene and pinene degradation","map00903","C11418",null,null,"CPD-10069",{"$nulls":3},"BBKYOZJVRPOMGL-IUCAKERBSA-N","C[C@H]1CC[C@@H](COC1=O)C(C)=C",2.33,2.33,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},168.12,0,1,null,-7.1,{"$nulls":13},{"v":2.33,"d":"2.330"},{"v":2.33,"d":"2.330"},2.331,0,null,null,"TBR"]
[2987,169.01401,"C3H8NO5P","Alanylphosphate",null,17.88574813618681,null,null,"KEGG",null,null,"C12021",{"$nulls":3},"128595-42-6",null,null,"HNBPGMZUKDCQEE-UWTATZPHSA-N","C[C@@H](N)C(=O)OP(O)(O)=O",-2.57,-2.58,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},3,0,1,0.018,169.01,3,5,null,7.4,{"v":-7.7,"d":"-7.70"},{"$nulls":4},{"v":1.2,"d":"1.20"},{"v":6.2,"d":"6.20"},{"$nulls":6},{"v":-2.52,"d":"-2.520"},{"v":-2.61,"d":"-2.610"},-3.919,0]
[3028,169.99803,"C3H7O6P","(R)-phospholactate",null,13.277693651020108,null,null,"Metacyc",{"$nulls":5},"R-PHOSPHOLACTATE","18365-82-7",null,null,"CSZRNWHGZPKNKY-UWTATZPHSA-K","CC(OP(O)(O)=O)C(O)=O",-0.82,-2.88,{"v":0,"d":"0.00"},1.38,3,0,1,0.018,170,3,5,{"$nulls":7},{"v":1.1,"d":"1.10"},{"v":3.7,"d":"3.70"},{"v":6.3,"d":"6.30"},{"$nulls":5},{"v":-4.82,"d":"-4.820"},{"v":-7.35,"d":"-7.350"},-8.687,0]
[3053,170.13068,"C10H18O2","[PR] Limonene-1,2-diol",null,8.318495793294765,"TBR","Lipids: Prenols","KEGG_Metacyc_Lipidmaps","Isoprenoids","map00903","C07276","LMPR0102090016",null,"CPD-8222",null,6464,41093,"WKZWTZTZWGWEGE-UTLUCORTSA-N","CC(=C)[C@@H]1CC[C@](C)(O)[C@@H](O)C1",1.16,1.16,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.012,170.13,2,2,null,-3.2,{"v":-3.2,"d":"-3.20"},{"$nulls":4},{"v":13.7,"d":"13.70"},{"v":15.1,"d":"15.10"},{"$nulls":6},{"v":1.16,"d":"1.160"},{"v":1.16,"d":"1.160"},1.157,0,null,null,"TBR"]
[3078,170.96426,"C7H3NCl2","2,6-Dichlorobenzonitrile",null,7.298265518276086,null,null,"KEGG",null,null,"C11040",{"$nulls":3},"1194-65-6",943,null,"YOYAIZYFCNQIRF-UHFFFAOYSA-N","Clc1cccc(Cl)c1C#N",3.04,3.04,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},170.96,0,1,{"$nulls":15},{"v":3.04,"d":"3.040"},{"v":3.04,"d":"3.040"},3.037,0]
[3122,172.07356,"C8H12O4","[FA dioxo(8:0)] 4,7-dioxo-octanoic acid",null,8.019896583096306,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060156",{"$nulls":5},"PTSAPRTVUVUNGB-UHFFFAOYSA-N","CC(=O)CCC(=O)CCC(=O)O",0.09,0.02,{"v":0,"d":"0.00"},0.14,6,0,0,0.006,172.0735589,1,4,null,-7.019532679,-7.670714865,{"$nulls":4},4.276047324,17.63808914,19.84186559,{"$nulls":5},-1.161,-2.895,-3.417,0]
[3183,173.14158,"C9H19NO2","butyrylcholine",null,11.901855620175915,null,null,"Metacyc",{"$nulls":5},"CPD0-1675",{"$nulls":3},"YRIBGSCJIMXMPJ-UHFFFAOYSA-N","CCCC(=O)OCC[N+](C)(C)C",-3.71,-3.08,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},6,0,0,{"v":0,"d":"0.000"},174.15,0,1,1,-7,{"$nulls":13},{"v":-3.08,"d":"-3.080"},{"v":-3.08,"d":"-3.080"},-3.076,0]
[3224,174.08921,"C8H14O4","Suberic acid",null,7.608189205259334,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Fatty Acids and Conjugates",null,"C08278","LMFA01170001","HMDB00893","CPD0-1264","505-48-6",9300,4243,"TYFQFVWCELRYAO-UHFFFAOYSA-N","OC(=O)CCCCCCC(O)=O",1.38,1.29,{"v":0,"d":"0.00"},0.22,7,0,0,0.011,174.09,2,4,{"$nulls":7},{"v":4.2,"d":"4.20"},{"v":4.9,"d":"4.90"},{"$nulls":6},{"v":-0.67,"d":"-0.670"},{"v":-4.17,"d":"-4.170"},-5.571,0]
[3250,175.04807,"C6H9NO5","N-Acetyl-L-aspartate",null,9.660605536981626,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Alanine and aspartate metabolism","map00252","C01042",null,"HMDB00812","CPD-420",null,7149,5776,"OTCCIMWXFLJLIA-BYPYZUCNSA-N","CC(=O)N[C@@H](CC(O)=O)C(O)=O",-1.4,-1.75,{"v":0,"d":"0.00"},0.56,4,0,0,0.017,175.05,3,5,null,-1.5,{"$nulls":5},{"v":3.4,"d":"3.40"},{"v":5.3,"d":"5.30"},{"v":15.3,"d":"15.30"},{"$nulls":5},{"v":-3.87,"d":"-3.870"},{"v":-6.86,"d":"-6.860"},-8.221,0,null,"Central","TBR"]
[3274,175.09971,"C11H13NO","4-trans-(N,N-dimethylamino)cinnamaldehyde",null,9.440377148262652,null,null,"Metacyc",{"$nulls":5},"CPD-12426",{"$nulls":4},"CN(C)C1=CC=C(C=CC=O)C=C1",2.25,0.82,0.95,{"v":0,"d":"0.00"},3,1,0,{"v":0,"d":"0.000"},175.1,0,2,null,4.7,{"v":-5.6,"d":"-5.60"},{"$nulls":12},{"v":2.02,"d":"2.020"},{"v":2.09,"d":"2.090"},2.085,0]
[3315,176.05858,"C9H8N2O2","Pemoline",null,8.237544917095699,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07899",{"$nulls":3},"2152-34-3",null,null,"NRNCYVBFPDDJNE-UHFFFAOYSA-N","NC1=NC(=O)C(O1)c1ccccc1",0.8,0.8,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,0.006,176.06,1,4,null,1,{"v":-6.4,"d":"-6.40"},{"$nulls":4},{"v":15,"d":"15.00"},{"$nulls":7},{"v":0.8,"d":"0.800"},{"v":0.8,"d":"0.800"},{"v":0.8,"d":"0.800"},0]
[3380,178.04774,"C6H10O6","D-Galactono-1,4-lactone",null,11.535289598467985,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Galactose metabolism","map00052","C03383",null,"HMDB02541","D-GALACTONO-1-4-LACTONE","2782-07-02",4133,4173,"SXZYCXMUPBBULW-AIHAYLRMSA-N","O[C@@H]1COC(=O)[C@H](O)[C@@H](O)[C@H]1O",-2.75,-2.75,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.022,178.05,4,5,null,-3.5,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4.3,"d":"-4.30"},{"v":-7.4,"d":"-7.40"},null,{"v":11.6,"d":"11.60"},{"v":12.9,"d":"12.90"},{"v":14,"d":"14.00"},{"v":15.1,"d":"15.10"},{"$nulls":4},{"v":-2.75,"d":"-2.750"},{"v":-2.75,"d":"-2.750"},-2.746,0,null,"Central","TBR",{"$nulls":5},"Ecocyc"]
[3403,178.04774,"C6H10O6","L-sorbosone",null,10.233441253362754,null,"Carbohydrate Metabolism","Metacyc","2-keto-L-gulonate biosynthesis __ L-ascorbate biosynthesis V",{"$nulls":4},"L-SORBOSONE",null,48657,null,"DCNMIDLYWOTSGK-KVQBGUIXSA-N","OCC(O)C(O)C(O)C(=O)C=O",-2.5,-2.36,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},5,0,0,0.022,178.05,4,6,null,-3,{"v":-3.5,"d":"-3.50"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-9.1,"d":"-9.10"},null,{"v":8.6,"d":"8.60"},{"v":13.5,"d":"13.50"},{"v":14.8,"d":"14.80"},{"v":15.9,"d":"15.90"},{"v":18.1,"d":"18.10"},{"$nulls":3},{"v":-2.36,"d":"-2.360"},{"v":-2.39,"d":"-2.390"},-2.894,0]
[3445,179.05824,"C9H9NO3","2,5,6-Trihydroxy-5,6-dihydroquinoline",null,10.134916579436657,null,null,"KEGG_Metacyc",null,null,"C06339",null,null,"256-TRIHYDROXY-56-DIHYDROQUINOLINE",null,924,null,"HPQLNKXDNOVXAK-UHFFFAOYSA-N","OC1C=CC2=C(C=CC(=O)N2)C1O",-1.39,-1.39,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.017,179.06,3,3,null,-3,{"v":-3.4,"d":"-3.40"},{"v":-3.5,"d":"-3.50"},{"$nulls":3},{"v":10.4,"d":"10.40"},{"v":13.5,"d":"13.50"},{"v":14.9,"d":"14.90"},{"$nulls":5},{"v":-1.39,"d":"-1.390"},{"v":-1.39,"d":"-1.390"},-1.406,0]
[3512,180.06339,"C6H12O6","L-Galactose",null,11.953352447929856,"TBR","Carbohydrate Metabolism","KEGG_Metacyc","Ascorbate and aldarate metabolism","map00053","C01825",null,null,"L-GALACTOSE","15572-79-9",6222,4184,"WQZGKKKJIJFFOK-SXUWKVJYSA-N","OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O",-2.93,-2.93,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.028,180.06,5,6,null,-3,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},{"v":-4.4,"d":"-4.40"},null,{"v":11.3,"d":"11.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"$nulls":3},{"v":-2.93,"d":"-2.930"},{"v":-2.93,"d":"-2.930"},-2.935,0,null,"Central","TBR","Pbcyc","PfApicyc"]
[3513,180.06339,"C6H12O6","beta-D-Fructose",null,11.571141165124,"TBR","Carbohydrate Metabolism","KEGG_Metacyc","Starch and sucrose metabolism","map00500","C02336",null,null,"BETA-D-FRUCTOSE","53188-23-1",10373,null,"RFSUNEUAIZKAJO-ARQDHWQXSA-N","OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O",-2.76,-2.76,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,0.028,180.06,5,6,null,-3,{"v":-3.5,"d":"-3.50"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4.4,"d":"-4.40"},null,{"v":10.3,"d":"10.30"},{"v":12.7,"d":"12.70"},{"v":13.9,"d":"13.90"},{"v":14.5,"d":"14.50"},{"v":15,"d":"15.00"},{"$nulls":3},{"v":-2.76,"d":"-2.760"},{"v":-2.76,"d":"-2.760"},{"v":-2.78,"d":"-2.780"},0,null,"Central","TBR"]
[3575,181.03751,"C8H7NO4","DIBOA",null,8.912677625997668,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Benzoxazinone biosynthesis","map00402","C15770",null,null,"CPD-6365","17359-54-5",null,null,"COVOPZQGJGUPEY-UHFFFAOYSA-N","OC1OC2=C(C=CC=C2)N(O)C1=O",-0.12,0.1,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.011,181.04,2,4,null,-5,{"v":-5.1,"d":"-5.10"},{"v":-5.9,"d":"-5.90"},{"$nulls":3},{"v":7.9,"d":"7.90"},{"v":10.8,"d":"10.80"},{"$nulls":6},{"v":0.1,"d":"0.100"},{"v":-0.02,"d":"-0.020"},-1.019,0]
[3601,182.02153,"C8H6O5","Stipitatate",null,9.337180702042735,null,null,"KEGG_Metacyc",null,null,"C01853",null,null,"STIPIT-CPD","4440-39-5",9272,null,"ANEBWDNUQVPSJT-UHFFFAOYSA-N","OC(=O)C1=CC(=O)C=C(O)C(O)=C1",-0.03,-0.55,{"v":0,"d":"0.00"},{"v":0.7,"d":"0.70"},1,1,0,0.016,182.02,3,5,null,-4.7,{"v":-6,"d":"-6.00"},{"v":-8.7,"d":"-8.70"},{"$nulls":3},{"v":3.1,"d":"3.10"},{"v":8.4,"d":"8.40"},{"v":11.6,"d":"11.60"},{"$nulls":5},{"v":-2.37,"d":"-2.370"},{"v":-3.52,"d":"-3.520"},{"v":-4.22,"d":"-4.220"},0]
[3642,182.08038,"C7H10N4O2","L-Lathyrine",null,18.48731725884091,null,null,"KEGG_Metacyc","lathyrine biosynthesis",null,"C08290",null,null,"LATHYRINE","13089-99-1",null,null,"LIRGSTWGMWYHBN-YFKPBYRVSA-N","N[C@@H](Cc1ccnc(N)n1)C(O)=O",-3.37,-3.77,1.63,{"v":1,"d":"1.00"},3,1,0,0.016,182.08,3,6,null,9.2,{"v":3.7,"d":"3.70"},{"v":-4.3,"d":"-4.30"},{"v":-7.3,"d":"-7.30"},null,null,{"v":0.9,"d":"0.90"},{"v":16.5,"d":"16.50"},{"$nulls":6},{"v":-3.37,"d":"-3.370"},{"v":-3.37,"d":"-3.370"},-3.542,0]
[3707,183.97143,"C3H2F5OCl","Enflurane",null,7.13823589900154,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07516",{"$nulls":3},"13838-16-9",4792,2534,"JPGQOUSTVILISH-UHFFFAOYSA-N","FC(F)OC(F)(F)C(F)Cl",2.8,2.8,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},183.97,0,1,null,-5,{"$nulls":13},{"v":2.8,"d":"2.800"},{"v":2.8,"d":"2.800"},2.799,0]
[3740,184.10994,"C10H16O3","6-hydroxy-perillate",null,8.104496464428292,null,null,"Metacyc",{"$nulls":5},"CPD-12444",{"$nulls":4},"CC(=C)C1CCC(C(O)C1)C(O)=O",1.16,1.3,{"v":0,"d":"0.00"},0.07,2,0,0,0.011,184.11,2,3,null,-2.9,{"$nulls":5},{"v":4.7,"d":"4.70"},{"v":15,"d":"15.00"},{"$nulls":6},{"v":0.43,"d":"0.430"},{"v":-1.35,"d":"-1.350"},-2.138,0]
[3772,185.08406,"C12H11NO","N-Hydroxy-4-aminobiphenyl",null,8.833685113653127,null,null,"KEGG_Metacyc",null,null,"C03622",null,null,"N-HYDROXY-4-AMINOBIPHENYL","1204-79-1",7296,null,"MYVLYOJYVMLSFA-UHFFFAOYSA-N","ONc1ccc(cc1)-c1ccccc1",3.13,3.13,0.97,{"v":1,"d":"1.00"},2,2,0,0.011,185.08,2,2,null,5.1,{"v":-2.8,"d":"-2.80"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":14.8,"d":"14.80"},{"v":15.1,"d":"15.10"},{"$nulls":6},{"v":3.13,"d":"3.130"},{"v":3.13,"d":"3.130"},3.129,0]
[3795,186.01644,"C7H6O6","Maleylpyruvate",null,8.862861094385421,"TBR","Amino Acid Metabolism","KEGG_Metacyc","Tyrosine metabolism","map00350","C02167",null,null,"CPD-1070",null,6655,null,"AZCFLHZUFANAOR-UPHRSURJSA-N","OC(=O)\\C=C/C(=O)CC(=O)C(O)=O",0.47,-1.27,{"v":0,"d":"0.00"},1.67,5,0,0,0.011,186.02,2,6,null,-7.2,{"$nulls":5},{"v":2.3,"d":"2.30"},{"v":3.1,"d":"3.10"},{"v":9.4,"d":"9.40"},{"$nulls":5},{"v":-4.96,"d":"-4.960"},{"v":-6.53,"d":"-6.530"},{"v":-6.72,"d":"-6.720"},0,null,"Central","TBR"]
[3838,186.12559,"C10H18O3","[FA oxo(10:0)] 5-oxo-decanoic acid",null,7.022417624735983,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060030",{"$nulls":5},"SDKDCMWTAOZNGB-UHFFFAOYSA-N","CCCCCC(=O)CCCC(=O)O",2.41,2.37,{"v":0,"d":"0.00"},0.08,8,0,0,0.005,186.1255944,1,3,null,-7.347242374,{"$nulls":5},4.550274849,{"$nulls":7},1.415,-0.358,{"v":-1.07,"d":"-1.070"},0]
[3903,188.04082,"C10H8N2S","indolylmethylisothiocyanate",null,7.326868913180077,null,null,"Metacyc",{"$nulls":5},"CPDQT-429",{"$nulls":4},"S=C=NCC1=CNC2=C1C=CC=C2",3.07,2.89,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,2,0,0.005,188.04,1,1,null,-4.1,{"$nulls":5},{"v":15.9,"d":"15.90"},{"$nulls":7},{"v":2.89,"d":"2.890"},{"v":2.89,"d":"2.890"},2.893,0]
[3928,188.12733,"C7H16N4O2","L-NG-methylarginine",null,26.73090803228236,null,null,"Metacyc",{"$nulls":5},"N-METHYLARGININE",{"$nulls":3},"NTNWOCRCBQPEKQ-UHFFFAOYSA-O","CN=C(N)NCCCC(N)C(O)=O",-3.21,-6.11,{"v":2,"d":"2.00"},0.91,5,0,0,0.021,188.13,4,6,null,12.2,{"v":9.1,"d":"9.10"},{"v":-0.9,"d":"-0.90"},{"$nulls":3},{"v":2.5,"d":"2.50"},{"$nulls":7},{"v":-6.07,"d":"-6.070"},{"v":-5.65,"d":"-5.650"},-4.471,0]
[3969,189.07898,"C11H11NO2","5-methoxyindoleacetaldehyde",null,7.755588590521876,null,null,"Metacyc",{"$nulls":5},"CPD-12019",{"$nulls":4},"COC1=CC2=C(NC=C2CC=O)C=C1",1.11,1.39,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,2,0,0.005,189.08,1,2,null,-4.8,{"v":-7.1,"d":"-7.10"},{"$nulls":4},{"v":15,"d":"15.00"},{"v":19.3,"d":"19.30"},{"$nulls":6},{"v":1.39,"d":"1.390"},{"v":1.39,"d":"1.390"},1.393,0]
[4005,190.04774,"C7H10O6","3-Dehydroquinate",null,10.95147131059046,"TBR","Amino Acid Metabolism","KEGG_Metacyc","Phenylalanine, tyrosine and tryptophan biosynthesis","map00400","C00944",null,null,"DEHYDROQUINATE","10534-44-8",1487,3327,"WVMWZWGZRAXUBK-SYTVJDICSA-N","O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(O)=O",-2.06,-2.46,{"v":0,"d":"0.00"},0.61,1,0,0,0.021,190.05,4,6,null,-3.3,{"v":-3.9,"d":"-3.90"},{"v":-4.1,"d":"-4.10"},{"v":-8.1,"d":"-8.10"},null,null,{"v":3.3,"d":"3.30"},{"v":12.4,"d":"12.40"},{"v":13.6,"d":"13.60"},{"v":14.8,"d":"14.80"},{"v":15.8,"d":"15.80"},{"$nulls":3},{"v":-4.23,"d":"-4.230"},{"v":-5.48,"d":"-5.480"},-5.582,0,null,"Central","TBR","Pbcyc","PfApicyc",null,"Yeastcyc",null,"Ecocyc"]
[4034,190.11061,"C11H14N2O","5-Methoxytryptamine",null,12.262494614632542,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Tryptophan metabolism","map00380","C05659",null,"HMDB04095","CPD-12018","608-07-1",2089,7015,"JTEJPPKMYBDEMY-UHFFFAOYSA-N","COC1=CC2=C(NC=C2CCN)C=C1",1.33,-1.7,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},3,2,0,0.011,190.11,2,2,null,9.8,{"v":-4.9,"d":"-4.90"},{"$nulls":4},{"v":17.4,"d":"17.40"},{"$nulls":7},{"v":-1.68,"d":"-1.680"},{"v":-0.95,"d":"-0.950"},0.501,0,null,"Central","TBR"]
[4099,192.06339,"C7H12O6","Valiolone",null,12.054530388317977,null,null,"KEGG",null,null,"C12113",{"$nulls":6},"JCZFNXYQGNLHDQ-VZFHVOOUSA-N","OC[C@@]1(O)CC(=O)[C@H](O)[C@@H](O)[C@@H]1O",-3.22,-3.22,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.026,192.06,5,6,null,-3.1,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.8,"d":"-3.80"},{"v":-4,"d":"-4.00"},null,{"v":8.7,"d":"8.70"},{"v":12.6,"d":"12.60"},{"v":13.5,"d":"13.50"},{"v":14.4,"d":"14.40"},{"v":15.1,"d":"15.10"},{"v":16.1,"d":"16.10"},null,null,{"v":-3.22,"d":"-3.220"},{"v":-3.24,"d":"-3.240"},{"v":-3.69,"d":"-3.690"},0]
[4124,192.11503,"C12H16O2","[FA (12:2)] 5,11-dodecadiynoic acid",null,6.819110666656707,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030464",{"$nulls":5},"MZZDCNPISCZAJH-UHFFFAOYSA-N","C#CCCCCC#CCCCC(=O)O",3.17,3.14,{"v":0,"d":"0.00"},0.08,8,0,0,0.005,192.1150298,1,2,{"$nulls":7},4.559674797,{"$nulls":7},2.187,0.413,-0.306,0]
[4165,193.99013,"C7H8O2Cl2","2,5-dichlorotoluene dihydrodiol",null,8.65843267074191,null,null,"Metacyc",{"$nulls":5},"CPD-10857",{"$nulls":4},"CC1=C(Cl)C(O)C(O)C(Cl)=C1",-0.57,0.51,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0.01,"d":"0.010"},193.99,2,2,null,-3.8,{"v":-3.8,"d":"-3.80"},{"$nulls":4},{"v":12.4,"d":"12.40"},{"v":13.8,"d":"13.80"},{"$nulls":6},{"v":0.51,"d":"0.510"},{"v":0.51,"d":"0.510"},{"v":0.51,"d":"0.510"},0]
[4190,194.05791,"C10H10O4","[FA (10:4/2:0)] 2E,4Z,6Z,8Z-Decatetraenedioic acid",null,7.6853515433076725,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01170004",{"$nulls":5},"QHYKVJVPIJCRRT-URDDPPBGSA-N","C(=CC=CC(=O)O)C=CC=CC(=O)O",1.54,1.51,{"v":0,"d":"0.00"},{"v":0.1,"d":"0.10"},5,0,0,{"v":0.01,"d":"0.010"},194.0579088,2,4,{"$nulls":7},{"v":4.583191261,"d":"4.58"},{"v":5.185251252,"d":"5.19"},{"$nulls":6},0.122,-3.413,-5.318,0]
[4255,195.97729,"C4H5O7P","1-Carboxyvinyl carboxyphosphonate",null,10.345551318260116,null,null,"KEGG_Metacyc",null,null,"C06367",null,null,"1-CARBOXYVINYL-CARBOXYPHOSPHONATE",null,617,null,"LPUFGTSGSICQBX-UHFFFAOYSA-N","OC(=O)C(=C)OP(O)(=O)C(O)=O",-0.8,-3.11,{"v":0,"d":"0.00"},1.92,4,0,0,0.015,195.98,3,6,{"$nulls":7},{"v":1.3,"d":"1.30"},{"v":3.2,"d":"3.20"},{"v":4,"d":"4.00"},{"$nulls":5},{"v":-6.87,"d":"-6.870"},{"v":-9.64,"d":"-9.640"},-9.975,0]
[4296,196.08882,"C14H12O","trans-4-Hydroxystilbene",null,6.9962247637717505,null,null,"KEGG",null,null,"C14763",{"$nulls":3},"6554-98-9",35101,null,"QVLMUEOXQBUPAH-VOTSOKGWSA-N","Oc1ccc(cc1)\\C=C\\c1ccccc1",4.01,4.01,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,2,0,0.005,196.09,1,1,null,-6,{"$nulls":5},{"v":9.5,"d":"9.50"},{"$nulls":7},{"v":4.01,"d":"4.010"},{"v":4.01,"d":"4.010"},{"v":3.89,"d":"3.890"},0]
[4341,197.03242,"C8H7NO5","TRIBOA",null,9.275636747363636,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Benzoxazinone biosynthesis","map00402","C15771",null,null,"CPD-6367",{"$nulls":3},"OUEXBJICCHIILG-UHFFFAOYSA-N","OC1OC2=C(C=CC(O)=C2)N(O)C1=O",-0.41,-0.2,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.015,197.03,3,5,null,-5,{"v":-5.1,"d":"-5.10"},{"v":-5.9,"d":"-5.90"},{"v":-6,"d":"-6.00"},null,null,{"v":7.8,"d":"7.80"},{"v":9.3,"d":"9.30"},{"v":10.9,"d":"10.90"},{"$nulls":5},{"v":-0.2,"d":"-0.200"},{"v":-0.34,"d":"-0.340"},-1.548,0]
[4361,198.00205,"C5H10O4S2","2-Oxopropyl-CoM",null,9.506645031935967,null,null,"KEGG_Metacyc","propylene degradation",null,"C11497",null,null,"2-OXOPROPYL-COM",null,1259,null,"CRNXHFXAXBWIRH-UHFFFAOYSA-N","CC(=O)CSCCS(O)(=O)=O",-0.52,-2.89,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},5,0,0,0.005,198,1,4,null,-7.5,{"$nulls":5},{"v":-1,"d":"-1.00"},{"v":18.7,"d":"18.70"},{"$nulls":6},{"v":-2.9,"d":"-2.900"},{"v":-2.9,"d":"-2.900"},-2.896,0]
[4426,199.04001,"C9H10ClNO2","p-chlorophenylalanine",null,11.210249051043858,null,null,"Metacyc",{"$nulls":5},"P-CHLOROPHENYLALANINE","1991-78-2",null,null,"NIGWMJHCCYYCSF-UHFFFAOYSA-N","NC(CC1=CC=C(Cl)C=C1)C(O)=O",-0.63,-0.72,{"v":1,"d":"1.00"},0.98,3,1,0,{"v":0.01,"d":"0.010"},199.04,2,3,null,9.4,{"$nulls":5},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":-0.72,"d":"-0.720"},{"v":-0.72,"d":"-0.720"},-0.841,0]
[4451,200.00859,"C4H9O7P","D-Threose 4-phosphate",null,14.614784224216406,null,null,"KEGG",null,null,"C03109",{"$nulls":4},4256,null,"NGHMDNPXVRFFGS-QWWZWVQMSA-N","O[C@H](COP(O)(O)=O)[C@H](O)C=O",-2.43,-4.3,{"v":0,"d":"0.00"},0.99,5,0,1,{"v":0.02,"d":"0.020"},200.01,4,6,null,-3.6,{"v":-3.9,"d":"-3.90"},{"v":-7.6,"d":"-7.60"},{"$nulls":3},{"v":1.5,"d":"1.50"},{"v":6.5,"d":"6.50"},{"v":12.2,"d":"12.20"},{"v":12.3,"d":"12.30"},{"v":13.7,"d":"13.70"},{"$nulls":3},{"v":-4.84,"d":"-4.840"},{"v":-5.74,"d":"-5.740"},{"v":-6.94,"d":"-6.940"},0]
[4492,200.14124,"C11H20O3","[FA oxo(11:0)] 4-oxo-undecanoic acid",null,6.83523304250185,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060035",{"$nulls":5},"KBWRWCSRYCKEOR-UHFFFAOYSA-N","CCCCCCCC(=O)CCC(=O)O",2.85,2.82,{"v":0,"d":"0.00"},0.08,9,0,0,0.005,200.1412445,1,3,null,-7.356576805,{"$nulls":5},4.544458969,{"$nulls":7},1.855,0.082,-0.626,0]
[4517,201.03607,"C10H7N3S","thiabendazole",null,9.218729680399408,null,null,"KEGG_Metacyc",null,null,"D00372",null,null,"THIABENDAZOLE",null,45979,null,"WJCNZQLZVWNLKY-UHFFFAOYSA-N","N1C2=C(C=CC=C2)N=C1C1=CSC=N1",1.94,1.59,0.79,{"v":0,"d":"0.00"},1,3,0,0.005,201.04,1,2,null,4.1,{"v":-0.2,"d":"-0.20"},{"$nulls":4},{"v":10.3,"d":"10.30"},{"$nulls":7},{"v":2.23,"d":"2.230"},{"v":2.25,"d":"2.250"},2.226,0]
[4582,203.07937,"C8H13NO5","2-acetamidoglucal",null,11.269064239456139,null,null,"Metacyc",{"$nulls":5},"CPD-10762",{"$nulls":3},"LKFJQOCOGNNTCY-UHFFFAOYSA-N","CC(=O)NC1=COC(CO)C(O)C1O",-3.69,-3.13,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0.02,"d":"0.020"},203.08,4,5,null,-3,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4.8,"d":"-4.80"},{"v":-6.1,"d":"-6.10"},null,{"v":12.7,"d":"12.70"},{"v":13.4,"d":"13.40"},{"v":14.3,"d":"14.30"},{"v":14.9,"d":"14.90"},{"$nulls":4},{"v":-3.13,"d":"-3.130"},{"v":-3.13,"d":"-3.130"},-3.127,0]
[4604,204.04226,"C11H8O4","1,4-dihydroxy-6-naphthoate",null,8.111673325327768,null,null,"KEGG_Metacyc",null,null,"C17018",null,null,"CPD-11420",{"$nulls":3},"HVZYIHBMRFYBRI-UHFFFAOYSA-N","OC(=O)C1=CC2=C(C=C1)C(O)=CC=C2O",2,1.88,{"v":0,"d":"0.00"},0.26,1,2,0,0.015,204.04,3,4,null,-6,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":4,"d":"4.00"},{"v":9.3,"d":"9.30"},{"v":11.2,"d":"11.20"},{"$nulls":5},{"v":0.46,"d":"0.460"},{"v":-1.18,"d":"-1.180"},-1.667,0]
[4646,{"v":204.1878,"d":"204.18780"},"C15H24","[PR] (-)-alpha-Cedrene",null,6.987836032852581,null,"Lipids: Prenols","KEGG_Metacyc_Lipidmaps","Isoprenoids",null,"C09630","LMPR0103690001",null,"CPD-8776","469-61-4",10216,null,"IRAQOCYXUMOFCW-YKURLNKLSA-N","C[C@@H]1CC[C@H]2C(C)(C)C3C[C@@]12CC=C3C",{"v":4.1,"d":"4.10"},{"v":4.1,"d":"4.10"},{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},204.19,0,0,{"$nulls":15},{"v":4.1,"d":"4.100"},{"v":4.1,"d":"4.100"},4.101,0]
[4688,{"v":204.1878,"d":"204.18780"},"C15H24","[PR] (+)-Trans-4(11),8-aucadiene",null,5,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0103550002",{"$nulls":5},"PRQLWQYYMJZORK-GJZGRUSLSA-N",{"$nulls":30},0]
[4713,{"v":204.1878,"d":"204.18780"},"C15H24","&beta;-patchoulene",null,6.998785812152,null,null,"Metacyc",{"$nulls":5},"CPD-11414",{"$nulls":4},"CC1CCC2=C1CC1CCC2(C)C1(C)C",4,4.06,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},204.19,0,0,{"$nulls":15},{"v":4.06,"d":"4.060"},{"v":4.06,"d":"4.060"},4.058,0]
[4778,205.13275,"C10H15N5","Phenformin",null,21.86095920358066,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07673",{"$nulls":3},"114-86-3",null,null,"ICFJFFQQTFMIBG-UHFFFAOYSA-N","NC(N)=N\\C(N)=N\\CCc1ccccc1",0.34,-4.11,{"v":2,"d":"2.00"},{"v":0,"d":"0.00"},3,1,0,0.015,205.13,3,5,null,11.3,{"v":9.2,"d":"9.20"},{"$nulls":12},{"v":-4.09,"d":"-4.090"},{"v":-3.5,"d":"-3.500"},-2.016,0]
[4819,206.10553,"C11H14N2O2","Pheneturide",null,7.90607145953305,null,"Xenobiotics Drugs etc","KEGG",null,null,"C12590",{"$nulls":3},"90-49-3",null,null,"AJOQSQHYDOFIOX-UHFFFAOYSA-N","CCC(C(=O)NC(N)=O)c1ccccc1",1.45,1.45,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,1,0,{"v":0.01,"d":"0.010"},206.11,2,2,null,-7.5,{"$nulls":5},{"v":11.7,"d":"11.70"},{"$nulls":7},{"v":1.45,"d":"1.450"},{"v":1.45,"d":"1.450"},1.446,0]
[4844,207.06439,"C9H9N3O3","Methyl 5-hydroxy-2-benzimidazole carbamate",null,7.904509943507239,null,null,"KEGG",null,null,"C10902",{"$nulls":3},"22769-68-2",null,null,"UINGPWWYGSJYAY-UHFFFAOYSA-N","COC(=O)Nc1nc2ccc(O)cc2n1",1.71,1.71,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,1,0,{"v":0.01,"d":"0.010"},206.06,2,6,null,0.7,{"v":-3.8,"d":"-3.80"},{"v":-5.6,"d":"-5.60"},{"v":-6.2,"d":"-6.20"},null,null,{"v":9.1,"d":"9.10"},{"v":13.5,"d":"13.50"},{"$nulls":6},{"v":1.71,"d":"1.710"},{"v":1.71,"d":"1.710"},1.443,0]
[4885,208.07356,"C11H12O4","6-Methoxymellein",null,7.568577112910665,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","6-methoxymellein biosynthesis",null,"C02381",null,null,"6-METHOXYMELLEIN","13410-15-6",2212,null,"AIFNAMVERSBWPS-ZCFIWIBFSA-N","COc1cc(O)c2C(=O)O[C@H](C)Cc2c1",2.42,2.42,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,0.005,208.07,1,3,null,-4.4,{"v":-4.9,"d":"-4.90"},{"v":-7,"d":"-7.00"},{"$nulls":3},{"v":9.3,"d":"9.30"},{"$nulls":7},{"v":2.42,"d":"2.420"},{"v":2.42,"d":"2.420"},2.233,0]
[4942,210.05283,"C10H10O5","Vanilpyruvicacid",null,8.10856435328729,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB11714","CPD-11830",{"$nulls":3},"YGQHQTMRZPHIBB-UHFFFAOYSA-N","COC1=C(O)C=CC(CC(=O)C(O)=O)=C1",1.44,0.6,{"v":0,"d":"0.00"},0.86,4,1,0,{"v":0.01,"d":"0.010"},210.05,2,5,null,-4.9,{"v":-5.1,"d":"-5.10"},{"v":-9.8,"d":"-9.80"},{"$nulls":3},{"v":2.7,"d":"2.70"},{"v":9.9,"d":"9.90"},{"v":16.5,"d":"16.50"},{"$nulls":5},{"v":-1.26,"d":"-1.260"},{"v":-2.06,"d":"-2.060"},-2.137,0]
[4974,210.16198,"C13H22O2","[FA (13:0)] 4-tridecynoic acid",null,6.408286223248426,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030597",{"$nulls":5},"AOYWRTRIEIWXFT-UHFFFAOYSA-N","CCCCCCCCC#CCCC(=O)O",4.51,4.47,{"v":0,"d":"0.00"},0.08,10,0,0,0.005,210.1619799,1,2,{"$nulls":7},4.545818713,{"$nulls":7},3.509,1.736,1.027,0]
[5015,211.12084,"C11H17NO3","Metaproterenol",null,13.223677543363006,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07144",{"$nulls":3},"586-06-1",null,1176,"LMOINURANNBYCM-UHFFFAOYSA-N","CC(C)NCC(O)c1cc(O)cc(O)c1",-0.06,-2.17,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},4,1,0,0.019,211.12,4,4,null,9.7,{"v":-3.2,"d":"-3.20"},{"v":-6,"d":"-6.00"},{"v":-6,"d":"-6.00"},null,null,{"v":8.5,"d":"8.50"},{"v":10.8,"d":"10.80"},{"v":14.4,"d":"14.40"},{"$nulls":5},{"v":-2.1,"d":"-2.100"},{"v":-1.02,"d":"-1.020"},-0.062,0]
[5040,212.08373,"C14H12O2","Anthracene-9,10-dihydrodiol",{"$nulls":3},"Xenobiotics Biodegradation and Metabolism","KEGG","Naphthalene and anthracene degradation","map00626","C16205",{"$nulls":6},"WJPAOCLCEGUSMF-UHFFFAOYSA-N",{"$nulls":30},0]
[5105,214.02205,"C5H14N2O2Se","selenalysine",null,38.07467901504733,null,null,"Metacyc",{"$nulls":5},"SELENALYSINE",{"$nulls":3},"UCRQYSXNSUADEG-UHFFFAOYSA-P","NCC[Se]CC(N)C(O)O",-2.53,-9.39,{"v":2,"d":"2.00"},{"v":0,"d":"0.00"},5,0,0,0.019,214.02,4,4,null,9,{"v":8.1,"d":"8.10"},{"v":-4.1,"d":"-4.10"},{"v":-4.1,"d":"-4.10"},null,null,{"v":11.8,"d":"11.80"},{"v":13.8,"d":"13.80"},{"$nulls":6},{"v":-8.3,"d":"-8.300"},{"v":-4.95,"d":"-4.950"},-2.876,0]
[5106,214.02424,"C5H11O7P","2-Deoxy-D-ribose 5-phosphate",null,14.20495108902903,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Pentose phosphate pathway","map00030","C00673",null,"HMDB01031","DEOXY-RIBOSE-5P",null,1082,3349,"KKZFLSZAWCYPOC-PYHARJCCSA-N","OC1C[C@H](O)[C@@H](COP(O)(O)=O)O1",-1.53,-3.55,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},3,0,1,0.019,214.02,4,6,null,-3.3,{"v":-3.9,"d":"-3.90"},{"v":-4.4,"d":"-4.40"},{"$nulls":3},{"v":1.2,"d":"1.20"},{"v":6.3,"d":"6.30"},{"v":12.4,"d":"12.40"},{"v":14.1,"d":"14.10"},{"$nulls":4},{"v":-3.97,"d":"-3.970"},{"v":-5.05,"d":"-5.050"},-6.124,0,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc","Leishcyc",null,"Humancyc","Ecocyc"]
[5171,215.05588,"C5H14NO6P","sn-glycero-3-Phosphoethanolamine",null,18.27990831661917,"TBR","Lipid Metabolism","KEGG_Metacyc_HMDB","Glycerophospholipid metabolism__Ether lipid metabolism","map00564","C01233",null,"HMDB00114","L-1-GLYCEROPHOSPHORYLETHANOL-AMINE",null,10647,5151,"JZNWSCPGTDBMEW-RXMQYKEDSA-N","O=P(OCC(O)CO)(OCCN)O",-3.73,-3.74,{"v":1,"d":"1.00"},0.98,7,0,1,0.019,215.06,4,5,null,7.7,{"v":-3,"d":"-3.00"},{"v":-3.4,"d":"-3.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"v":13.6,"d":"13.60"},{"v":15.6,"d":"15.60"},{"$nulls":5},{"v":-3.73,"d":"-3.730"},{"v":-3.87,"d":"-3.870"},-4.576,0,null,"Central","TBR"]
[5212,216.13616,"C11H20O4","[FA (11:0/2:0)] Undecanedioic acid",null,6.898539512819577,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Fatty Acids and Conjugates",null,null,"LMFA01170007","HMDB00888",{"$nulls":3},5846,"LWBHHRRTOZQPDM-UHFFFAOYSA-N","OC(=O)CCCCCCCCCC(O)=O",2.71,2.68,{"v":0,"d":"0.00"},0.08,10,0,0,0.009,216.14,2,4,{"$nulls":7},{"v":4.7,"d":"4.70"},{"v":5.3,"d":"5.30"},{"$nulls":6},{"v":1.4,"d":"1.400"},{"v":-2.12,"d":"-2.120"},-4.116,0]
[5240,217.10626,"C8H15N3O4","N-Acetyl-L-citrulline",null,9.572624197499936,null,"Amino Acid Metabolism","KEGG_Metacyc_HMDB","arginine biosynthesis III",null,"C15532",null,"HMDB00856","CPD-7224",null,49001,5819,"WMQMIOYQXNRROC-LURJTMIESA-N","CC(=O)N[C@@H](CCCNC(N)=O)C(O)=O",-1.85,-2,{"v":0,"d":"0.00"},{"v":0.3,"d":"0.30"},6,0,0,0.018,217.11,4,4,null,-1.1,{"v":-1.8,"d":"-1.80"},{"$nulls":4},{"v":3.9,"d":"3.90"},{"v":15,"d":"15.00"},{"v":15.6,"d":"15.60"},{"$nulls":5},{"v":-3.48,"d":"-3.480"},{"v":-5.08,"d":"-5.080"},{"v":-5.37,"d":"-5.370"},0,null,"Central",null,null,"PfApicyc","Leishcyc"]
[5301,218.16707,"C15H22O","[PR] (+)-3,7(11)-Acoradiene",null,7.085616878611374,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0103660002",{"$nulls":5},"GCGYSSVLNKVBEK-DOMZBBRYSA-N","CC1CCC(=C(C)C)C12CC=C(C(=O)C2)C",3.75,3.75,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},218.1670653,0,1,null,-4.686930023,{"$nulls":13},{"v":3.75,"d":"3.750"},{"v":3.75,"d":"3.750"},{"v":3.75,"d":"3.750"},0]
[5342,{"v":219.9459,"d":"219.94590"},"C4H7O4PCl2","Dichlorvos",null,8.731357780266768,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C14430",null,null,"CPD-10185","62-73-7",34690,null,"OEBRKCOSUFCWJD-UHFFFAOYSA-N","COP(=O)(OC)OC=C(Cl)Cl",1.37,1.37,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,0,1,{"v":0,"d":"0.000"},219.95,0,1,null,-9.1,{"$nulls":13},{"v":1.37,"d":"1.370"},{"v":1.37,"d":"1.370"},1.373,0]
[5367,220.08479,"C11H12N2O3","5-Hydroxytryptophan",null,19.180478038434284,null,null,"KEGG_Metacyc","serotonin and melatonin biosynthesis",null,"C01017",null,null,"5-HYDROXY-TRYPTOPHAN","56-69-9",2081,null,"LDCYZAJDBXYCGN-UHFFFAOYSA-N","NC(Cc1cnc2ccc(O)cc12)C(O)=O",-1.81,-3.03,1.99,0.98,3,1,0,0.014,219.08,3,5,null,9.1,{"v":5.3,"d":"5.30"},{"v":-5.5,"d":"-5.50"},{"$nulls":3},{"v":1.8,"d":"1.80"},{"v":9.7,"d":"9.70"},{"$nulls":6},{"v":-2,"d":"-2.000"},{"v":-1.81,"d":"-1.810"},-2.063,0,{"$nulls":7},"Humancyc"]
[5408,220.18272,"C15H24O","artemisinic alcohol",null,7.221328503405678,null,"Biosynthesis of Secondary Metabolites","Metacyc","artemisinin biosynthesis",{"$nulls":4},"CPD-7556",{"$nulls":3},"CZSSHKCZSDDOAH-UNQGMJICSA-N","CC1CCC(C2C=C(C)CCC12)C(=C)CO",2.91,3.23,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,0.005,220.18,1,1,null,-1.9,{"$nulls":5},{"v":16.9,"d":"16.90"},{"$nulls":7},{"v":3.23,"d":"3.230"},{"v":3.23,"d":"3.230"},3.226,0]
[5433,221.12045,"C16H15N","Dizocilpine",null,10.91546452833705,null,null,"KEGG",null,null,"C13737",{"$nulls":3},"77086-21-6",null,null,"LBOJYSIDWZQNJS-CVEARBPZSA-N","C[C@]12N[C@H](Cc3ccccc13)c1ccccc21",3.31,0.07,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,2,0,0.005,221.12,1,1,null,8.6,{"$nulls":13},{"v":0.44,"d":"0.440"},{"v":2.09,"d":"2.090"},3.163,0]
[5496,222.19837,"C15H26O","[PR] 2E,6E-farnesol",null,6.63866482216225,null,"Lipids: Prenols","KEGG_Metacyc_Lipidmaps","Isoprenoids",null,"C01126","LMPR0103010001",null,"2-TRANS6-TRANS-FARNESOL",null,1286,null,"CRDAMVZIKSXKFV-YFVJMOTDSA-N","CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CO",4.16,4.16,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},7,0,0,0.005,222.2,1,1,null,-2.2,{"$nulls":5},{"v":16.3,"d":"16.30"},{"$nulls":7},{"v":4.16,"d":"4.160"},{"v":4.16,"d":"4.160"},4.162,0]
[5543,223.06333,"C14H9NO2","2-Aminoanthraquinone",null,7.7915942717557725,null,null,"KEGG",null,null,"C14444",{"$nulls":3},"117-79-3",null,null,"XOGPDSATLSAZEK-UHFFFAOYSA-N","Nc1ccc2C(=O)c3ccccc3C(=O)c2c1",2.09,2.08,0.03,{"v":0,"d":"0.00"},0,2,0,0.004,223.06,1,3,null,2,{"v":-8.5,"d":"-8.50"},{"v":-9.4,"d":"-9.40"},{"$nulls":11},{"v":2.09,"d":"2.090"},{"v":2.09,"d":"2.090"},{"v":2.09,"d":"2.090"},0]
[5563,224.03155,"C8H16O2Se","6-seleno-octanoate",null,7.3231364289171,null,null,"Metacyc",{"$nulls":5},"6-SELENO-OCTANOATE",{"$nulls":3},"HXLAXMUAUFZVNE-UHFFFAOYSA-M","CCC[Se]CCCCC(O)=O",1.6,1.51,{"v":0,"d":"0.00"},0.19,7,0,0,0.004,224.03,1,2,{"$nulls":7},{"v":4.1,"d":"4.10"},{"$nulls":7},{"v":0.22,"d":"0.220"},{"v":-1.52,"d":"-1.520"},-2.053,0]
[5589,224.14124,"C13H20O3","(+)-7-Isomethyljasmonate",null,5,"TBR","Lipids: Fatty Acyls","KEGG","alpha-Linolenic acid metabolism","map00592","C16318",{"$nulls":6},"GEWDNTWNSAZUDX-KWKBKKAHSA-N",{"$nulls":30},0,null,null,"TBR"]
[5629,{"v":225.1266,"d":"225.12660"},"C14H15N3","Cyprodinil",null,7.951240422783657,null,null,"KEGG",null,null,"C10914",{"$nulls":3},"121552-61-2",null,null,"HAORKNGNJCEJBX-UHFFFAOYSA-N","Cc1cc(nc(Nc2ccccc2)n1)C1CC1",3.21,2.85,0.57,{"v":0,"d":"0.00"},3,2,0,0.004,225.13,1,3,null,3.6,{"v":-2.3,"d":"-2.30"},{"v":-8.7,"d":"-8.70"},{"$nulls":3},{"v":13.6,"d":"13.60"},{"$nulls":7},{"v":3.21,"d":"3.210"},{"v":3.21,"d":"3.210"},3.211,0]
[5694,227.04299,"C9H9NO6","5-(2'-Carboxyethyl)-4,6-dihydroxypicolinate",null,9.386644749319784,"TBR","Amino Acid Metabolism","KEGG_HMDB","Tryptophan metabolism","map00380","C05655",null,"HMDB06794",{"$nulls":4},"MEACACCQPBWCOO-UHFFFAOYSA-N","OC(=O)CCC1C(=O)NC(=CC1=O)C(O)=O",-0.82,-1.72,{"v":0,"d":"0.00"},1.11,4,0,0,0.013,227.04,3,6,null,-7.3,{"$nulls":5},{"v":2.8,"d":"2.80"},{"v":3.9,"d":"3.90"},{"v":10.2,"d":"10.20"},{"v":15.3,"d":"15.30"},{"$nulls":4},{"v":-5.05,"d":"-5.050"},{"v":-7.53,"d":"-7.530"},-7.893,0,null,"Central","TBR"]
[5735,228.11503,"C15H16O2","Mansonone C",null,6.85159428933754,null,null,"KEGG",null,null,"C10371",{"$nulls":3},"5574-34-5",null,null,"GREWJSSEUGRGIT-UHFFFAOYSA-N","CC(C)c1ccc(C)c2C(=O)C(=O)C(C)=Cc12",4.36,4.36,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},228.12,0,2,null,-8.6,{"$nulls":13},{"v":4.36,"d":"4.360"},{"v":4.36,"d":"4.360"},{"v":4.36,"d":"4.360"},0]
[5760,228.20893,"C14H28O2","[FA methyl(13:0)] 11-methyl-tridecanoic acid",null,6.212879904189109,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020190",{"$nulls":5},"JIPTZBYHWFNYFB-UHFFFAOYSA-N","CCC(C)CCCCCCCCCC(=O)O",5.21,5.19,{"v":0,"d":"0.00"},0.03,11,0,0,0.004,228.2089301,1,2,{"$nulls":7},4.952019655,{"$nulls":7},4.554,2.795,1.795,0]
[5785,229.20418,"C13H27NO2","2S-Amino-tridecanoic acid",null,8.474307657907287,null,null,"KEGG_Lipidmaps","Amino fatty acids",null,"C13795","LMFA01100001",{"$nulls":5},"JZXHUPALAOUFMA-LBPRGKRZSA-N","CCCCCCCCCCC[C@H](N)C(O)=O",1.55,1.5,{"v":1,"d":"1.00"},0.87,11,0,0,0.009,229.2,2,3,null,9.5,{"$nulls":5},{"v":2.7,"d":"2.70"},{"$nulls":7},{"v":1.55,"d":"1.550"},{"v":1.54,"d":"1.540"},1.443,0]
[5841,230.18819,"C13H26O3","[FA hydroxy(13:0)] 2-hydroxy-tridecanoic acid",null,6.528919173380793,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050040",{"$nulls":5},"KCEUZVYQPROALO-UHFFFAOYSA-N","CCCCCCCCCCCC(C(=O)O)O",4.05,3.98,{"v":0,"d":"0.00"},0.15,11,0,0,0.009,230.1881947,2,3,null,-3.797528713,{"$nulls":5},4.255557641,14.28414889,{"$nulls":6},2.786,1.057,0.548,0]
[5890,232.10995,"C14H16O3","Mexicanin E",null,7.480485951263842,null,null,"KEGG",null,null,"C09503",{"$nulls":3},"5945-40-4",null,null,"GQOWVFHMXITOCQ-QWRHMFJTSA-N","C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@H]1C=CC2=O",2.48,2.48,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},232.11,0,2,null,-4.9,{"v":-6.9,"d":"-6.90"},{"$nulls":4},{"v":18.4,"d":"18.40"},{"$nulls":7},{"v":2.48,"d":"2.480"},{"v":2.48,"d":"2.480"},{"v":2.48,"d":"2.480"},0]
[5915,233.06881,"C12H11NO4","2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate",null,9.238896934808313,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG","Carbazole degradation","map00629","C08062",{"$nulls":6},"AFPIGEHQFVBSJA-TZFLZTJBSA-N","Nc1ccccc1\\C(O)=C\\C=C\\C(=O)C(O)=O",0.61,0.63,0.57,0.78,4,1,0,0.013,233.07,3,5,null,3.6,{"v":-4.9,"d":"-4.90"},{"$nulls":4},{"v":3,"d":"3.00"},{"v":10.3,"d":"10.30"},{"$nulls":6},{"v":-0.92,"d":"-0.920"},{"v":-2.08,"d":"-2.080"},-2.178,0,null,null,"TBR"]
[5956,234.16198,"C15H22O2","[PR] Curcumenone",null,7.161774583121938,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0103400001",{"$nulls":5},"HUZJLWLCLJEXEL-JHIQODARSA-N","CC(=C1CC2C(C2(CC1=O)C)CCC(=O)C)C",2.72,2.72,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},234.1619799,0,2,null,-4.468567004,-7.271799218,{"$nulls":4},19.63978519,{"$nulls":7},2.721,2.721,2.721,0]
[6021,236.11609,"C12H16N2O3","N-acetyl-5-methoxykynurenamine",null,8.702855162187499,null,null,"Metacyc",{"$nulls":5},"CPD-12023",null,431787,null,null,"COC1=CC(C(=O)CCNC(C)=O)=C(N)C=C1",0.07,0.15,0.33,{"v":0,"d":"0.00"},5,1,0,0.008,236.12,2,4,null,3.2,{"v":-0.9,"d":"-0.90"},{"v":-6.5,"d":"-6.50"},{"v":-9.7,"d":"-9.70"},null,null,{"v":15.2,"d":"15.20"},{"v":15.5,"d":"15.50"},{"$nulls":6},{"v":0.32,"d":"0.320"},{"v":0.33,"d":"0.330"},0.326,0]
[6062,237.99522,"C12H8OCl2","2',5'-Dichloro-3-biphenylol",null,6.874998168087962,null,null,"KEGG",null,null,"C14734",{"$nulls":3},"53905-29-6",34192,null,"MRRLNQOPCMALNK-UHFFFAOYSA-N","Oc1cccc(c1)-c1cc(Cl)ccc1Cl",4.52,4.52,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},1,2,0,0.004,238,1,1,null,-5.5,{"$nulls":4},{"v":1,"d":"1.00"},{"v":9.8,"d":"9.80"},{"$nulls":7},{"v":4.53,"d":"4.530"},{"v":4.52,"d":"4.520"},4.458,0]
[6087,238.15689,"C14H22O3","[FA oxo(5:1/5:0/4:0)] (1R,2R)-3-oxo-2-(2'Z-pentenyl)-cyclopentanebutanoic acid",null,6.828036445278126,null,"Lipids: Fatty Acyls","Lipidmaps","Octadecanoids",null,null,"LMFA02010010",{"$nulls":5},"LVQJNKFFJNUFNY-OPVGQWETSA-N","CC/C=C\\C[C@@H]1[C@@H](CCC1=O)CCCC(=O)O",{"v":3.3,"d":"3.30"},3.27,{"v":0,"d":"0.00"},0.08,7,0,0,0.004,238.1568946,1,3,null,-7.422117574,{"$nulls":5},4.550398603,{"$nulls":7},2.309,0.536,-0.177,0]
[6122,239.10184,"C9H13N5O3","4a-Carbinolaminetetrahydrobiopterin",null,10.256957609570012,null,null,"KEGG_HMDB",null,null,"C02953",null,"HMDB00038",{"$nulls":3},6552,"FEMXZDUTFRTWPE-UHFFFAOYSA-N","C[C@H](O)[C@H](O)[C@H]1CN=C2NC(N)=NC(=O)C2=N1",-1.96,-1.97,0.03,{"v":0,"d":"0.00"},2,1,0,0.017,239.1,4,8,null,2,{"v":1.2,"d":"1.20"},{"v":-3,"d":"-3.00"},{"v":-3.5,"d":"-3.50"},{"v":-4.1,"d":"-4.10"},null,{"v":7.7,"d":"7.70"},{"v":13.3,"d":"13.30"},{"v":15.3,"d":"15.30"},{"$nulls":5},{"v":-1.96,"d":"-1.960"},{"v":-2.12,"d":"-2.120"},-2.845,0]
[6152,240.07864,"C15H12O3","Flavidin",null,7.454743055466446,null,null,"KEGG",null,null,"C10258",{"$nulls":3},"83924-98-5",null,null,"QMOLHJKSZMURCV-UHFFFAOYSA-N","Oc1cc2CCc3cc(O)cc4OCc(c1)c2-c34",3.17,3.17,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},0,2,0,0.008,240.08,2,3,null,-4.9,{"v":-6,"d":"-6.00"},{"v":-6,"d":"-6.00"},null,null,{"v":1,"d":"1.00"},{"v":9,"d":"9.00"},{"v":9.7,"d":"9.70"},{"$nulls":6},{"v":3.17,"d":"3.170"},{"v":3.16,"d":"3.160"},2.824,0]
[6217,242.04296,"C6H13NO7P","[PE] 1-acyl-sn-glycero-3-phosphoethanolamine",null,6,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoethanolamines",null,null,"LMGP02050000",{"$nulls":36},0]
[6258,242.18819,"C14H26O3","[FA hydroxy(14:0)] 14-hydroxy-5Z-tetradecenoic acid",null,6.549420306665467,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050181",{"$nulls":5},"XVNKMDSYLQAATP-XQRVVYSFSA-N","C(CCCCO)CCC/C=C\\CCCC(=O)O",3.57,3.55,{"v":0,"d":"0.00"},0.04,12,0,0,0.008,242.1881947,2,3,null,-1.992259467,{"$nulls":5},4.885676077,16.84394282,{"$nulls":6},2.861,1.093,{"v":0.14,"d":"0.140"},0]
[6283,243.08552,"C9H13N3O5","gamma-Glutamyl-beta-cyanoalanine",null,14.957756963732079,"TBR","Amino Acid Metabolism","KEGG","Cyanoamino acid metabolism","map00460","C05711",{"$nulls":6},"QUAADUAOVLZBJM-UHFFFAOYSA-N","NC(CCC(=O)NC(CC#N)C(O)=O)C(O)=O",-4.57,-4.83,{"v":1,"d":"1.00"},1.56,7,0,0,0.016,243.09,4,7,null,9.3,{"v":-1.2,"d":"-1.20"},{"$nulls":4},{"v":1.5,"d":"1.50"},{"v":3.4,"d":"3.40"},{"v":13.2,"d":"13.20"},{"$nulls":5},{"v":-6.58,"d":"-6.580"},{"v":-7.87,"d":"-7.870"},-8.136,0,null,"Central","TBR"]
[6308,244.03481,"C6H13O8P","L-Fuculose 1-phosphate",null,15.321481181641298,"TBR","Carbohydrate Metabolism","KEGG_Metacyc","Fructose and mannose metabolism","map00051","C01099",null,null,"FUCULOSE-1P","92418-41-2",6220,null,"KNYGWWDTPGSEPD-LFRDXLMFSA-N","C[C@@H]1O[C@@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O",-2.01,-4.07,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},2,0,1,{"v":0.02,"d":"0.020"},244.03,5,7,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4.4,"d":"-4.40"},null,null,{"v":1.2,"d":"1.20"},{"v":6.2,"d":"6.20"},{"v":12.2,"d":"12.20"},{"v":13.3,"d":"13.30"},{"v":14.8,"d":"14.80"},{"$nulls":3},{"v":-4.46,"d":"-4.460"},{"v":-5.57,"d":"-5.570"},-6.619,0,null,"Central","TBR",{"$nulls":5},"Ecocyc"]
[6349,244.15756,"C15H20N2O","Rhombifoline",null,11.96447104735039,null,null,"KEGG",null,null,"C10781",{"$nulls":3},"529-78-2",null,null,"ZVTFRRVBMAUIQW-UHFFFAOYSA-N","C=CCCN1C[C@@H]2C[C@@H](C1)C1=CC=CC(=O)N1C2",1.12,-2.38,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},3,1,0,{"v":0,"d":"0.000"},244.16,0,2,null,9.3,{"v":-2,"d":"-2.00"},{"$nulls":12},{"v":-2.2,"d":"-2.200"},{"v":-0.77,"d":"-0.770"},0.649,0]
[6414,246.05283,"C13H10O5","hispidin",null,7.893171220714841,null,null,"Metacyc",{"$nulls":5},"CPD-6989",{"$nulls":3},"SGJNQVTUYXCBKH-HNQUOIGGSA-N","OC1=CC(=O)OC(C=CC2=CC(O)=C(O)C=C2)=C1",2.43,1.92,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,2,0,0.012,246.05,3,4,null,-4.9,{"v":-6.3,"d":"-6.30"},{"v":-6.3,"d":"-6.30"},{"v":-7,"d":"-7.00"},null,null,{"v":9.2,"d":"9.20"},{"v":10.6,"d":"10.60"},{"v":13,"d":"13.00"},{"$nulls":5},{"v":1.92,"d":"1.920"},{"v":1.91,"d":"1.910"},1.707,0]
[6459,246.14673,"C12H22O5","3-Hydroxydodecanedioicacid",null,7.122190682179807,null,"Lipids: Fatty Acyls","HMDB",{"$nulls":4},"HMDB00413",{"$nulls":3},5402,"FYVQCLGZFXHEGL-UHFFFAOYSA-N","OC(CCCCCCCCC(O)=O)CC(O)=O",1.93,1.88,{"v":0,"d":"0.00"},0.12,11,0,0,0.012,246.15,3,5,null,-2.8,{"$nulls":5},{"v":4.5,"d":"4.50"},{"v":5.1,"d":"5.10"},{"v":15.3,"d":"15.30"},{"$nulls":5},{"v":0.38,"d":"0.380"},{"v":-3.15,"d":"-3.150"},-4.953,0]
[6479,247.10559,"C10H17NO6","Malonylcarnitine",null,12.872246180533688,null,null,"HMDB",{"$nulls":4},"HMDB02095",{"$nulls":3},6484,"ZGNBLKBZJBJFDG-ZETCQYMHSA-N","C[N+](C)(C)C[C@H](CC([O-])=O)OC(=O)CC(O)=O",-4.55,-4.41,{"v":1,"d":"1.00"},1.69,8,0,0,0.004,247.11,1,5,1,-7.2,{"$nulls":4},{"v":1,"d":"1.00"},{"v":3.5,"d":"3.50"},{"v":4.2,"d":"4.20"},{"$nulls":6},{"v":-5.58,"d":"-5.580"},{"v":-7.21,"d":"-7.210"},-7.535,0]
[6504,248.05322,"C9H12O8","pentane-1,3,4,5-tetracarboxylate",null,8.644594666587217,null,null,"Metacyc","methanofuran biosynthesis",{"$nulls":4},"CPD-7639",{"$nulls":3},"ZINWPIUEIVPAIN-UHFFFAOYSA-J","OC(=O)CCC(C(CC(O)=O)C(O)=O)C(O)=O",-0.53,-1.06,{"v":0,"d":"0.00"},0.84,8,0,0,0.016,248.05,4,8,{"$nulls":7},{"v":3.4,"d":"3.40"},{"v":4,"d":"4.00"},{"v":5,"d":"5.00"},{"v":5.6,"d":"5.60"},{"$nulls":4},{"v":-5.06,"d":"-5.060"},{"v":-11.44,"d":"-11.440"},-14.286,0]
[6545,248.17763,"C16H24O2","[FA (16:4)] 2E,6Z,8Z,12E-hexadecatetraenoic acid",null,6.26450232593722,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030277",{"$nulls":5},"RJEBRGXXVDPTCM-LIJSHLLPSA-N","CCC/C=C/CC/C=C\\C=C/CC/C=C/C(=O)O",5.17,5.15,{"v":0,"d":"0.00"},0.04,10,0,0,0.004,248.17763,1,2,{"$nulls":7},4.893935231,{"$nulls":7},4.467,2.701,1.741,0]
[6610,250.13577,"C18H18O","(R)-5-Deoxyindenestrol",null,6.731934383842482,null,null,"KEGG",null,null,"C14543",{"$nulls":6},"CFWDRXXJJXLZOZ-GFCCVEGCSA-N","CCC1=C([C@H](C)c2ccccc12)c1ccc(O)cc1",4.95,4.95,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,2,0,0.004,250.14,1,1,null,-6,{"$nulls":5},{"v":9.4,"d":"9.40"},{"v":18,"d":"18.00"},{"$nulls":6},{"v":4.95,"d":"4.950"},{"v":4.94,"d":"4.940"},4.802,0]
[6635,{"v":250.2409,"d":"250.24090"},"C16H30N2","Phlegmarine",null,20.24072434577632,null,null,"KEGG",null,null,"C09892",{"$nulls":3},"66834-87-5",null,null,"HLJWSLBSLJLQBA-LYYZXLFJSA-N","C[C@@H]1C[C@@H](C[C@@H]2CCCCN2)[C@H]2CCCN[C@@H]2C1",2.76,-3.72,{"v":2,"d":"2.00"},{"v":0,"d":"0.00"},2,0,0,0.008,250.24,2,2,null,10.9,{"v":10.3,"d":"10.30"},{"$nulls":12},{"v":-3.71,"d":"-3.710"},{"v":-3.11,"d":"-3.110"},-0.509,0]
[6676,252.11101,"C12H16N2O4","Ala-Tyr",null,13.05743257229489,null,"Peptide(di-)","Peptides","Hydrophobic peptide",{"$nulls":8},"ALZVPLKYDKJKQU-XVKPBYJWSA-N","C[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O",-2.47,-2.6,{"v":1,"d":"1.00"},0.51,5,1,0,0.016,252.11,4,5,null,8.4,{"v":-4.5,"d":"-4.50"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":9.5,"d":"9.50"},{"v":15.5,"d":"15.50"},{"$nulls":5},{"v":-2.47,"d":"-2.470"},{"v":-2.51,"d":"-2.510"},-3.085,0,"AY"]
[6723,253.10759,"C12H11N7","Triamterene",null,8.918567894017702,null,"Xenobiotics Drugs etc","KEGG_HMDB",null,null,"D00386",null,"HMDB01940",null,"396-01-0",null,2908,"FNYLWPVRPXGIIP-UHFFFAOYSA-N","NC1=NC(N)=C2N=C(C3=CC=CC=C3)C(N)=NC2=N1",1.11,0.97,0.29,{"v":0,"d":"0.00"},1,3,0,0.012,253.11,3,7,null,3.1,{"v":-2.9,"d":"-2.90"},{"v":-5.5,"d":"-5.50"},{"v":-6.3,"d":"-6.30"},{"v":-6.6,"d":"-6.60"},null,{"v":15.9,"d":"15.90"},{"v":18.5,"d":"18.50"},{"v":19.3,"d":"19.30"},{"$nulls":5},{"v":1.11,"d":"1.110"},{"v":1.12,"d":"1.120"},1.115,0]
[6741,254.05791,"C15H10O4","Chrysin",null,7.459755461438838,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Flavonoid biosynthesis","map00941","C10028",null,null,"CPD-8184","480-40-0",null,null,"RTIXKCRFFJGDFG-UHFFFAOYSA-N","Oc1cc(O)c2C(=O)C=C(Oc2c1)c1ccccc1",3.01,3.01,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,3,0,0.008,254.06,2,4,null,-4.5,{"v":-5.4,"d":"-5.40"},{"v":-7,"d":"-7.00"},{"v":-8.1,"d":"-8.10"},null,null,{"v":7.3,"d":"7.30"},{"v":10.6,"d":"10.60"},{"v":16.6,"d":"16.60"},{"$nulls":5},{"v":3,"d":"3.000"},{"v":2.65,"d":"2.650"},1.415,0]
[6806,255.02177,"C12H11NOCl2","Pronamide",null,7.233337057528243,null,null,"KEGG",null,null,"C14333",{"$nulls":3},"23950-58-5",null,null,"PHNUZKMIPFFYSO-UHFFFAOYSA-N","CC(C)(NC(=O)c1cc(Cl)cc(Cl)c1)C#C",3.1,3.1,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,1,0,0.004,255.02,1,1,null,-1.3,{"$nulls":5},{"v":14.2,"d":"14.20"},{"$nulls":7},{"v":3.1,"d":"3.100"},{"v":3.1,"d":"3.100"},3.098,0]
[6831,255.96133,"C12H7Cl3","2,3',5-Trichlorobiphenyl",null,6.572306227240527,null,null,"KEGG",null,null,"C14358",{"$nulls":3},"38444-81-4",34215,null,"ONNCPBRWFSKDMQ-UHFFFAOYSA-N","Clc1cccc(c1)-c1cc(Cl)ccc1Cl",5.43,5.43,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},1,2,0,{"v":0,"d":"0.000"},255.96,0,0,{"$nulls":6},{"v":1,"d":"1.00"},{"$nulls":8},{"v":5.43,"d":"5.430"},{"v":5.43,"d":"5.430"},5.433,0]
[6872,256.10994,"C16H16O3","7,4'-Dihydroxy-8-methylflavan",null,7.1518583366715545,null,null,"KEGG",null,null,"C09650",{"$nulls":3},"75412-98-5",null,null,"GDHZZZRERDPSTA-HNNXBMFYSA-N","Cc1c(O)ccc2CC[C@H](Oc12)c1ccc(O)cc1",3.99,3.99,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,2,0,0.008,256.11,2,3,null,-4.9,{"v":-6,"d":"-6.00"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":9.3,"d":"9.30"},{"v":10.1,"d":"10.10"},{"$nulls":6},{"v":3.99,"d":"3.990"},{"v":3.99,"d":"3.990"},3.819,0]
[6936,258.01407,"C6H11O9P","6-Phospho-5-dehydro-2-deoxy-D-gluconate",null,14.148780805552828,null,null,"KEGG_Metacyc","myo-inositol degradation",null,"C04456",null,null,"CPD-645",null,2230,null,"OLUPOJQIFXQXIT-UHFFFAOYSA-N","OC(CC(O)=O)C(O)C(=O)COP(O)(O)=O",-2.36,-4.56,{"v":0,"d":"0.00"},1.29,7,0,1,0.019,258.01,5,8,null,-3.3,{"v":-4,"d":"-4.00"},{"$nulls":4},{"v":1.2,"d":"1.20"},{"v":3.9,"d":"3.90"},{"v":6.3,"d":"6.30"},{"v":12.3,"d":"12.30"},{"v":14.5,"d":"14.50"},{"v":15.5,"d":"15.50"},null,null,{"v":-6.42,"d":"-6.420"},{"v":-9.06,"d":"-9.060"},-10.455,0]
[6962,258.08921,"C15H14O4","2,2-Bis(4-hydroxyphenyl)-propanoic acid",null,7.378552191929192,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Bisphenol A degradation","map00363","C13633",{"$nulls":3},"92549-67-2",null,null,"YWXSOBSAHZIXED-UHFFFAOYSA-N","CC(C(O)=O)(c1ccc(O)cc1)c1ccc(O)cc1",3.24,3.07,{"v":0,"d":"0.00"},0.33,3,2,0,0.012,258.09,3,4,null,-6,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":3.8,"d":"3.80"},{"v":9.2,"d":"9.20"},{"v":9.8,"d":"9.80"},{"$nulls":5},{"v":1.55,"d":"1.550"},{"v":-0.03,"d":"-0.030"},-0.522,0]
[7003,259.08446,"C14H13NO4","Skimmianine",null,7.350289402651115,null,null,"KEGG",null,null,"C10740",{"$nulls":3},"83-95-4",null,null,"SLSIBLKBHNKZTB-UHFFFAOYSA-N","COc1ccc2c(OC)c3ccoc3nc2c1OC",2.18,2.18,0.02,{"v":0,"d":"0.00"},3,3,0,{"v":0,"d":"0.000"},259.08,0,4,null,1.8,{"v":-6.1,"d":"-6.10"},{"v":-6.7,"d":"-6.70"},{"v":-7.2,"d":"-7.20"},{"v":-9,"d":"-9.00"},{"$nulls":9},{"v":2.18,"d":"2.180"},{"v":2.18,"d":"2.180"},2.184,0]
[7021,259.17836,"C13H25NO4","[FA (6:0)] O-hexanoyl-R-carnitine",null,10.316696386506976,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Fatty acyl carnitines",null,null,"LMFA07070001","HMDB00756",null,"22671-29-0",null,3548,"VVPRQWTYSNDTEA-LLVKDONJSA-N","CCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C",-2.41,-2.27,{"v":1,"d":"1.00"},1.16,10,0,0,{"v":0,"d":"0.000"},259.18,0,3,1,-7.1,{"$nulls":4},{"v":1,"d":"1.00"},{"v":4.2,"d":"4.20"},{"$nulls":7},{"v":-1.89,"d":"-1.890"},{"v":-1.88,"d":"-1.880"},-1.876,0]
[7068,260.02972,"C6H13O9P","L-myo-Inositol 5-phosphate",null,19.39654495464589,null,null,"KEGG",null,null,"C06155",{"$nulls":4},6333,null,"INAPMGSXUVUWAF-KXXVROSKSA-N","OC1[C@H](O)[C@@H](O)C(OP(O)(O)=O)[C@@H](O)[C@@H]1O",-3.91,-5.96,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},2,0,1,0.027,260.03,7,8,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":1.2,"d":"1.20"},{"v":6.2,"d":"6.20"},{"v":12.4,"d":"12.40"},{"v":13,"d":"13.00"},{"v":13.7,"d":"13.70"},{"v":14.6,"d":"14.60"},{"v":15.4,"d":"15.40"},null,{"v":-6.36,"d":"-6.360"},{"v":-7.49,"d":"-7.490"},-8.522,0]
[7133,261.12124,"C11H19NO6","Mycosporine",null,10.558451206811773,null,null,"KEGG",null,null,"C10607",{"$nulls":3},"59719-29-8",null,null,"VVTDHOIRNPCGTH-NSHDSACASA-N","COC1=C(C[C@@](O)(CO)CC1=O)NC(CO)CO",-3.34,-3.34,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},6,0,0,0.019,261.12,5,7,null,1,{"v":-2.8,"d":"-2.80"},{"v":-2.8,"d":"-2.80"},{"v":-3.1,"d":"-3.10"},{"v":-3.4,"d":"-3.40"},null,{"v":13.5,"d":"13.50"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},{"v":16.8,"d":"16.80"},{"$nulls":3},{"v":-3.34,"d":"-3.340"},{"v":-3.34,"d":"-3.340"},-3.342,0]
[7158,262.05897,"C12H10N2O5","Cinoxacin",null,7.77847498190882,null,"Xenobiotics Drugs etc","KEGG",null,null,"C08052",{"$nulls":3},"28657-80-9",3716,1771,"VDUWPHTZYNWKRN-UHFFFAOYSA-N","CCN1N=C(C(O)=O)C(=O)c2cc3OCOc3cc12",1.51,1.49,{"v":0,"d":"0.00"},0.04,2,2,0,0.004,262.06,1,7,null,-4.7,{"v":-5.6,"d":"-5.60"},{"v":-6.8,"d":"-6.80"},{"$nulls":3},{"v":4.9,"d":"4.90"},{"$nulls":7},{"v":0.84,"d":"0.840"},{"v":-0.93,"d":"-0.930"},{"v":-1.91,"d":"-1.910"},0]
[7199,263.07176,"C9H11F2N3O4","Gemcitabine",null,9.508064205963995,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07650",{"$nulls":3},"95058-81-4",5295,565,"SDUQYLNIPVEERB-QPPQHZFASA-N","NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F",-1.47,-1.47,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,1,0,0.011,263.07,3,6,null,-0.4,{"v":-3,"d":"-3.00"},{"v":-4.3,"d":"-4.30"},{"v":-5.2,"d":"-5.20"},null,null,{"v":11.5,"d":"11.50"},{"v":14.7,"d":"14.70"},{"v":18.6,"d":"18.60"},{"$nulls":5},{"v":-1.47,"d":"-1.470"},{"v":-1.47,"d":"-1.470"},-1.468,0]
[7224,264.07799,"C9H16N2O5S","Met-Asp",null,13.58114867988978,null,"Peptide(di-)","Peptides","Hydrophobic peptide",{"$nulls":9},"CSCC[C@H](N)C(=O)N[C@@H](CC(O)=O)C(O)=O",-3.9,-3.94,{"v":1,"d":"1.00"},0.56,8,0,0,0.015,264.08,4,6,null,8.4,{"v":-4.4,"d":"-4.40"},{"$nulls":4},{"v":3.4,"d":"3.40"},{"v":5.1,"d":"5.10"},{"v":15.2,"d":"15.20"},{"$nulls":5},{"v":-4.35,"d":"-4.350"},{"v":-6.11,"d":"-6.110"},-7.672,0,"MD"]
[7289,265.11749,"C11H15N5O3","N6-Methyl-2'-deoxyadenosine",null,13.092689097837097,null,null,"KEGG",null,null,"C03795",{"$nulls":3},"2002-35-9",null,null,"DYSDOYRQWBDGQQ-XLPZGREQSA-N","CNc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1",-0.89,-2.12,1.11,{"v":0,"d":"0.00"},3,2,0,0.011,265.12,3,7,null,5.1,{"v":2.7,"d":"2.70"},{"v":-3,"d":"-3.00"},{"v":-3.2,"d":"-3.20"},{"v":-5,"d":"-5.00"},null,{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":18.6,"d":"18.60"},{"$nulls":5},{"v":-1.02,"d":"-1.020"},{"v":-0.89,"d":"-0.890"},-0.889,0]
[7330,266.15181,"C15H22O4","Mukaadial",null,8.209321477596585,null,null,"KEGG",null,null,"C09702",{"$nulls":3},"87420-14-2",null,null,"AMHCJQBKGMEAAJ-NZBPQXDJSA-N","CC1(C)CCC[C@@]2(C)[C@H]1[C@@H](O)C=C(C=O)[C@]2(O)C=O",0.79,0.79,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,0.008,266.15,2,4,null,-3,{"v":-4.1,"d":"-4.10"},{"v":-7,"d":"-7.00"},{"v":-8.1,"d":"-8.10"},null,null,{"v":12,"d":"12.00"},{"v":14.5,"d":"14.50"},{"v":19.9,"d":"19.90"},{"$nulls":5},{"v":0.79,"d":"0.790"},{"v":0.79,"d":"0.790"},0.788,0]
[7358,267.05816,"C14H15NCl2","Chlornaphazine",null,6.616417927392819,null,null,"KEGG",null,null,"C16446",{"$nulls":3},"494-03-1",null,null,"XCDXSSFOJZZGQC-UHFFFAOYSA-N","C1=CC=C2C=C(C=CC2=C1)N(CCCl)CCCl",{"v":4.4,"d":"4.40"},4.39,0.02,{"v":0,"d":"0.00"},5,2,0,{"v":0,"d":"0.000"},267.0581549,0,1,null,1.854095114,{"$nulls":13},{"v":4.4,"d":"4.400"},{"v":4.4,"d":"4.400"},{"v":4.4,"d":"4.400"},0]
[7395,268.07356,"C16H12O4","Isoformononetin",null,7.301441434230213,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Isoflavonoid biosynthesis","map00943","C12125",null,null,"CPD-3343",{"$nulls":3},"LNIQZRIHAMVRJA-UHFFFAOYSA-N","COc1ccc2C(=O)C(=COc2c1)c1ccc(O)cc1",2.88,2.88,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,3,0,0.004,268.07,1,4,null,-4.7,{"v":-5.5,"d":"-5.50"},{"v":-6,"d":"-6.00"},{"v":-8.2,"d":"-8.20"},null,null,{"v":9,"d":"9.00"},{"$nulls":7},{"v":2.88,"d":"2.880"},{"v":2.87,"d":"2.870"},{"v":2.56,"d":"2.560"},0]
[7420,268.08882,"C20H12O","6-Hydroxybenzo[a]pyrene",null,6.853688156670116,null,null,"KEGG",null,null,"C14576",{"$nulls":3},"33953-73-0",null,null,"MGTMTTGZMPDIQS-UHFFFAOYSA-N","Oc1c2ccccc2c2ccc3cccc4ccc1c2c34",4.97,4.97,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,5,0,0.004,268.09,1,1,null,-5.7,{"$nulls":5},{"v":9.1,"d":"9.10"},{"$nulls":7},{"v":4.97,"d":"4.970"},{"v":4.96,"d":"4.960"},4.718,0]
[7485,269.14158,"C17H19NO2","Strobamine",null,11.536445001589179,null,null,"KEGG",null,null,"C10867",{"$nulls":3},"75656-91-6",null,null,"SMCUGCCLJBVSAQ-PIMMBPRGSA-N","CN1C2CCC1C1=C(C2)O[C@@H](CC1=O)c1ccccc1",2.06,-1.39,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},269.14,0,3,null,7.9,{"v":-6.3,"d":"-6.30"},{"v":-8.3,"d":"-8.30"},{"$nulls":3},{"v":17.5,"d":"17.50"},{"$nulls":7},{"v":-0.3,"d":"-0.300"},{"v":1.45,"d":"1.450"},2.028,0]
[7526,270.08921,"C16H14O4","[Fv] Isoliquiritigenin 2'-methy ether",null,7.152263714867461,null,"Lipids: Polyketides","KEGG_Metacyc_Lipidmaps","Flavonoids",null,"C15531","LMPK12120098",null,"CPD-3361",null,519567,null,"PACBGANPVNHGNP-RUDMXATFSA-N","COc1cc(O)ccc1C(=O)\\C=C\\c1ccc(O)cc1",3.13,3.13,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,2,0,0.007,270.09,2,4,null,-4.9,-6.4,-7,-7.5,null,null,7.6,9.1,17.6,{"$nulls":5},{"v":3.12,"d":"3.120"},{"v":2.92,"d":"2.920"},1.517,0]
[7551,270.10044,"C15H14N2O3","Dihydroxycarbazepine",null,8.55688281008638,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - cytochrome P450","map00982","C07495",{"$nulls":3},"35079-97-1",null,null,"PRGQOPPDPVELEG-UHFFFAOYSA-N","NC(=O)N1c2ccccc2C(O)C(O)c2ccccc12",0.81,0.81,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,2,0,0.011,270.1,3,3,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.8,"d":"-3.80"},{"$nulls":3},{"v":12.8,"d":"12.80"},{"v":14.3,"d":"14.30"},{"v":16,"d":"16.00"},{"$nulls":5},{"v":0.81,"d":"0.810"},{"v":0.81,"d":"0.810"},0.813,0]
[7592,270.25588,"C17H34O2","[FA methyl(16:0)] 15-methyl-hexadecanoic acid",null,5.896552574043674,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020012",{"$nulls":5},"IIUXHTGBZYEGHI-UHFFFAOYSA-N","CC(C)CCCCCCCCCCCCCC(=O)O",6.54,6.53,{"v":0,"d":"0.00"},0.03,14,0,0,0.004,270.2558803,1,2,{"$nulls":7},4.952019655,{"$nulls":7},5.888,4.129,3.129,0]
[7622,271.12084,"C16H17NO3","Crinine",null,13.100463169908892,null,null,"KEGG",null,null,"C12162",{"$nulls":6},"RPAORVSEYNOMBR-IUIKQTSFSA-N","O[C@@H]1C[C@H]2N3CC[C@]2(C=C1)c1cc2OCOc2cc1C3",1.1,-2.39,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,1,0,0.004,271.12,1,4,null,8.7,{"v":-2.9,"d":"-2.90"},{"v":-5.3,"d":"-5.30"},{"v":-6.2,"d":"-6.20"},null,null,{"v":14.8,"d":"14.80"},{"$nulls":7},{"v":-1.94,"d":"-1.940"},{"v":-0.24,"d":"-0.240"},0.917,0]
[7681,272.10486,"C16H16O4","[Fv Methyl,trihydrox] 3'-Methyl-2',4',6'-trihydroxydihydrochalcone",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120494",{"$nulls":3},587079,null,"NZHVJQHIGVGIBI-UHFFFAOYSA-N",{"$nulls":30},0]
[7722,272.23514,"C16H32O3","16-hydroxypalmitate",null,6.152099217051894,null,null,"Metacyc_HMDB","cutin biosynthesis",{"$nulls":3},"HMDB06294","16-HYDROXYPALMITATE",{"$nulls":3},"UGAGPNKCDRTDHP-UHFFFAOYSA-M","OCCCCCCCCCCCCCCCC(O)=O",4.17,{"v":4.8,"d":"4.80"},{"v":0,"d":"0.00"},0.03,15,0,0,0.007,272.24,2,3,null,-2,{"$nulls":5},5,16.8,{"$nulls":6},{"v":4.16,"d":"4.160"},{"v":2.41,"d":"2.410"},1.405,0]
[7747,{"v":272.2504,"d":"272.25040"},"C20H32","[PR] Cembrene",null,6.3713502183395985,null,"Lipids: Prenols","KEGG_Lipidmaps","Isoprenoids","map00904","C11893","LMPR0104190002",null,null,"1898-13-1",null,41255,"DMHADBQKVWXPPM-HPKGDXISSA-N","CC(C)C1CC\\C(C)=C/CC\\C(C)=C\\C\\C=C(C)/C=C/1",6.52,6.52,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},272.25,0,0,{"$nulls":15},{"v":6.53,"d":"6.530"},{"v":6.53,"d":"6.530"},6.525,0]
[7812,274.04774,"C14H10O6","Isoathyriol",null,7.720447851727594,null,null,"KEGG",null,null,"C10069",{"$nulls":3},"59092-97-6",null,null,"DHIJSMOHBJPOJU-UHFFFAOYSA-N","COc1cc2Oc3cc(O)cc(O)c3C(=O)c2cc1O",2.54,2.54,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,3,0,0.011,274.05,3,5,null,-4.5,{"v":-4.9,"d":"-4.90"},{"v":-5.1,"d":"-5.10"},{"v":-7,"d":"-7.00"},{"v":-7.9,"d":"-7.90"},null,{"v":7.3,"d":"7.30"},{"v":9.5,"d":"9.50"},{"v":10.6,"d":"10.60"},{"$nulls":5},{"v":2.53,"d":"2.530"},{"v":2.17,"d":"2.170"},0.822,0]
[7853,274.19328,"C18H26O2","[FA (18:1/2:0)] 5Z-Octadecene-7,9-diynoic acid",null,6.031733819821632,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030738",{"$nulls":3},584078,null,"IGVKWAAPMVVTFX-YPKPFQOOSA-N","CCCCCCCCC#CC#C/C=C\\CCCC(=O)O",5.95,5.78,{"v":0,"d":"0.00"},0.33,13,0,0,0.004,274.1932801,1,2,{"$nulls":7},3.799520765,{"$nulls":7},4.251,2.691,2.433,0]
[7878,274.96156,"C9H10BrNO2S","S-(4-bromophenyl)-L-cysteine",null,10.547318070992999,null,null,"KEGG_Metacyc",null,null,"C03900",null,null,"S-4-BROMOPHENYL-L-CYSTEINE",{"$nulls":3},"JULKRQGCYVMHSB-QMMMGPOBSA-N","NC(CSC1=CC=C(Br)C=C1)C(O)=O",-0.11,-0.4,{"v":1,"d":"1.00"},0.99,4,1,0,0.007,274.96,2,3,null,9.1,{"$nulls":5},{"v":1.2,"d":"1.20"},{"$nulls":7},{"v":-0.4,"d":"-0.400"},{"v":-0.4,"d":"-0.400"},-0.631,0]
[7919,276.01974,"C7H15N2O3PCl2","Aldophosphamide",null,7.840203327803056,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - cytochrome P450","map00982","C07645",{"$nulls":3},"35144-64-0",null,632,"QMGUSPDJTPDFSF-UHFFFAOYSA-N","NP(=O)(OCCC=O)N(CCCl)CCCl",-0.46,-0.46,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},9,0,0,0.004,276.02,1,3,null,-1,{"v":-7,"d":"-7.00"},{"$nulls":4},{"v":13.1,"d":"13.10"},{"v":13.8,"d":"13.80"},{"$nulls":6},{"v":-0.46,"d":"-0.460"},{"v":-0.46,"d":"-0.460"},-0.459,0]
[7959,276.20893,"C18H28O2","[FA (18:4)] 5Z,8Z,11Z,14Z-octadecatetraenoic acid",null,6.090500544574746,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030356",{"$nulls":5},"UCHYLNQKIYPHBX-GJDCDIHCSA-N","CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O",{"v":5.7,"d":"5.70"},5.68,{"v":0,"d":"0.00"},0.05,12,0,0,0.004,276.2089301,1,2,{"$nulls":7},4.819771841,{"$nulls":7},4.936,3.163,2.256,0]
[8008,276.20893,"C18H28O2","19-Noretiocholanolone",null,7.277087459421779,null,null,"HMDB",{"$nulls":4},"HMDB05886",{"$nulls":4},"UOUIARGWRPHDBX-DHMVHTBWSA-N","C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@H]34)[C@@H]1CCC2=O",3.47,3.47,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.004,276.21,1,2,null,-1.4,{"v":-7.5,"d":"-7.50"},{"$nulls":4},{"v":18.3,"d":"18.30"},{"v":20,"d":"20.00"},{"$nulls":6},{"v":3.47,"d":"3.470"},{"v":3.47,"d":"3.470"},3.467,0]
[8049,278.07251,"C13H14N2O3S","5-hydroxyindole thiazolidine carboxylate",null,11.744137253566498,null,null,"Metacyc",{"$nulls":5},"CPD-11670",{"$nulls":4},"OC(=O)C1CSC(CC2=CNC3=CC=C(O)C=C23)N1",-0.75,-0.98,{"v":1,"d":"1.00"},0.99,3,2,0,0.014,278.07,4,4,null,8.9,{"v":-5.5,"d":"-5.50"},{"$nulls":4},{"v":1.6,"d":"1.60"},{"v":9.7,"d":"9.70"},{"v":18.1,"d":"18.10"},{"$nulls":5},{"v":-0.97,"d":"-0.970"},{"v":-0.98,"d":"-0.980"},-1.316,0]
[8074,278.13789,"C13H18N4O3","benzoyl-L-arginine",null,11.87085856550921,null,null,"Metacyc",{"$nulls":5},"BENZOYL-L-ARGININE",{"$nulls":3},"RSYYQCDERUOEFI-UHFFFAOYSA-N","NC(N)=NCCCC(NC(=O)C1=CC=CC=C1)C(O)=O",-1.27,-2.09,{"v":1,"d":"1.00"},{"v":0.5,"d":"0.50"},7,1,0,0.014,278.14,4,6,null,11.3,{"v":-1,"d":"-1.00"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":15.2,"d":"15.20"},{"$nulls":6},{"v":-1.97,"d":"-1.970"},{"v":-1.96,"d":"-1.960"},-1.964,0]
[8099,278.22458,"C18H30O2","[FA (18:3)] 8E,10E,12Z-octadecatrienoic acid",null,5.998675700100794,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030144",{"$nulls":5},"DQGMPXYVZZCNDQ-KBPWROHVSA-N","CCCCC/C=C\\C=C\\C=C\\CCCCCCC(=O)O",6.06,6.04,{"v":0,"d":"0.00"},0.03,13,0,0,0.004,278.2245802,1,2,{"$nulls":7},4.955292456,{"$nulls":7},5.407,3.648,2.646,0]
[8140,279.18344,"C16H25NO3","N-vanillyl octanamide",null,6.7438174991506745,null,null,"Metacyc",{"$nulls":5},"CPD-9180",{"$nulls":3},"JYZDUDMWJFJCON-UHFFFAOYSA-N","CCCCCCCC(=O)NCC1=CC(OC)=C(O)C=C1",3.06,3.38,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},9,1,0,0.007,279.18,2,3,null,-0.5,{"v":-4.9,"d":"-4.90"},{"v":-5.1,"d":"-5.10"},{"$nulls":3},{"v":9.9,"d":"9.90"},{"v":15.9,"d":"15.90"},{"$nulls":6},{"v":3.38,"d":"3.380"},{"v":3.38,"d":"3.380"},3.332,0]
[8205,280.24023,"C18H32O2","[FA (18:2)] 2,4-octadecadienoic acid",null,5.865761367052129,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030306",{"$nulls":5},"ADHNUPOJJCKWRT-JLXBFWJWSA-N","CCCCCCCCCCCCC/C=C/C=C/C(=O)O",6.78,6.77,{"v":0,"d":"0.00"},0.03,14,0,0,0.004,280.2402303,1,2,{"$nulls":7},4.944465468,{"$nulls":7},{"v":6.12,"d":"6.120"},{"v":4.36,"d":"4.360"},3.365,0]
[8223,280.24023,"C18H32O2","[FA (18:2)] 5Z,9E-octadecadienoic acid",null,5.912167432571889,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030324",{"$nulls":5},"DFJAXEWDHVOILU-OMRPVRGDSA-N","CCCCCCCC/C=C/CC/C=C\\CCCC(=O)O",6.42,6.41,{"v":0,"d":"0.00"},0.04,14,0,0,0.004,280.2402303,1,2,{"$nulls":7},4.922347463,{"$nulls":7},5.743,{"v":3.98,"d":"3.980"},3.001,0]
[8270,281.10519,"C17H15NO3","Oxoassoanine",null,7.3256848250172935,null,null,"KEGG",null,null,"C12236",{"$nulls":6},"PENHARRUWVHIOQ-UHFFFAOYSA-N","COc1cc2C(=O)N3CCc4cccc(c34)-c2cc1OC",2.33,2.33,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},2,3,0,{"v":0,"d":"0.000"},281.11,0,3,null,-3.2,{"v":-4.8,"d":"-4.80"},{"v":-5.5,"d":"-5.50"},null,null,{"v":1,"d":"1.00"},{"$nulls":8},{"v":2.33,"d":"2.330"},{"v":2.33,"d":"2.330"},2.328,0]
[8295,282.09509,"C10H18O9","Xylobiose",null,11.611564948489294,null,null,"KEGG",null,null,"C01630",{"$nulls":3},"6860-47-5",null,null,"LGQKSQQRKHFMLI-WSNPFVOISA-N","O[C@@H]1CO[C@@H](O[C@@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O",-3.44,-3.44,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,0.021,282.1,6,9,null,-3.5,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},{"v":-3.9,"d":"-3.90"},null,{"v":11.3,"d":"11.30"},{"v":12.2,"d":"12.20"},{"v":12.9,"d":"12.90"},{"v":13.5,"d":"13.50"},{"v":14.2,"d":"14.20"},{"v":14.9,"d":"14.90"},null,null,{"v":-3.44,"d":"-3.440"},{"v":-3.44,"d":"-3.440"},-3.445,0]
[8336,282.25588,"C18H34O2","[FA (18:0)] 11E-octadecenoic acid",null,5.8339620523898965,null,"Lipids: Fatty Acyls","KEGG_Lipidmaps_HMDB","Fatty Acids and Conjugates",null,"C08367","LMFA01030077","HMDB03231",null,"693-72-1",9918,3407,"UWHZIFQPPBDJPM-BQYQJAHWSA-N","CCCCCC\\C=C\\CCCCCCCCCC(O)=O",6.78,6.77,{"v":0,"d":"0.00"},0.03,15,0,0,0.004,282.26,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":6.13,"d":"6.130"},{"v":4.37,"d":"4.370"},3.369,0]
[8401,284.06848,"C16H12O5","Questin",null,7.329127498031938,null,null,"KEGG_Metacyc",null,null,"C01448",null,null,"QUESTIN","3774-64-9",8706,null,"UUNPIWCQMVNINR-UHFFFAOYSA-N","COc1cc(O)cc2C(=O)c3cc(C)cc(O)c3C(=O)c12",3.32,3.32,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,2,0,0.007,284.07,2,5,null,-4.4,{"v":-4.9,"d":"-4.90"},{"v":-7,"d":"-7.00"},{"v":-7.5,"d":"-7.50"},{"v":-8.4,"d":"-8.40"},null,{"v":7,"d":"7.00"},{"v":9.5,"d":"9.50"},{"$nulls":6},{"v":3.31,"d":"3.310"},{"v":2.8,"d":"2.800"},1.463,0]
[8442,284.14125,"C18H20O3","16-Ketoestrone",null,7.074832086707083,null,null,"KEGG_HMDB",null,null,"C14441",null,"HMDB00372",null,"1228-73-5",null,5361,"ANPHVANSJXDRTP-BSXFFOKHSA-N","C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC(=O)C2=O",4.15,4.15,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.004,284.14,1,3,null,-5.4,{"v":-8.7,"d":"-8.70"},{"$nulls":4},{"v":10.3,"d":"10.30"},{"v":16.1,"d":"16.10"},{"$nulls":6},{"v":4.15,"d":"4.150"},{"v":4.15,"d":"4.150"},4.134,0]
[8467,284.21402,"C20H28O","17-Methyl-18,19-dinor-17alpha-pregna-4,13-dien-3-one",null,6.796247483558343,null,null,"KEGG",null,null,"C15170",{"$nulls":6},"HYLSPEVBFQROOR-TVKQPGBESA-N","CC[C@]1(C)CCC2=C1CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12",4.58,4.58,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},284.21,0,1,null,-4.7,{"$nulls":5},{"v":18.9,"d":"18.90"},{"$nulls":7},{"v":4.58,"d":"4.580"},{"v":4.58,"d":"4.580"},4.579,0]
[8532,286.04774,"C15H10O6","[Fv hydroxy(4:0)] 4,7,4',6-Tetrahydroxyaurone",null,7.784466515933874,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12130056",{"$nulls":5},"OBXHAWNIHMDNAA-WZUFQYTHSA-N","C1=CC(=CC=C1/C=C\\2/C(=O)C3=C(O2)C(=C(C=C3O)O)O)O",2.64,2.64,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,2,0,0.014,286.0477381,4,6,null,-5.412636088,{"v":-5.530227541,"d":"-5.53"},{"v":-5.765759719,"d":"-5.77"},{"v":-6.369907171,"d":"-6.37"},{"v":-7.384938896,"d":"-7.38"},null,{"v":7.266401151,"d":"7.27"},{"v":8.777108451,"d":"8.78"},{"v":9.743387179,"d":"9.74"},{"v":13.63820565,"d":"13.64"},{"$nulls":4},2.631,2.259,0.586,0]
[8560,286.08412,"C16H14O5","[Fv Trihydroxy,methox] 2',4',6'-Trihydroxy-4-methoxychalcone",null,6.950315289277962,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120265",{"$nulls":3},319698,null,"DGUBZDXYXXUHTJ-QPJJXVBHSA-N","COC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2O)O)O",4.12,4.12,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,2,0,{"v":0.01,"d":"0.010"},286.0841236,3,5,null,-4.822840733,{"v":-6.317997868,"d":"-6.32"},{"v":-6.317997868,"d":"-6.32"},{"v":-7.027031655,"d":"-7.03"},{"v":-7.604859997,"d":"-7.60"},null,{"v":7.076919886,"d":"7.08"},{"v":8.84931896,"d":"8.85"},{"v":10.03009698,"d":"10.03"},{"v":18.41008857,"d":"18.41"},{"$nulls":4},4.111,3.626,2.004,0]
[8597,286.12772,"C11H18N4O5","Asn-Gly-Pro",null,17.866676840478082,null,"Peptide(tri-)","Peptides","Polar peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(O)=O",-6.8,-6.58,{"v":1,"d":"1.00"},{"v":0.5,"d":"0.50"},6,0,0,0.014,286.13,4,6,null,7,{"v":-2.6,"d":"-2.60"},{"v":-4.3,"d":"-4.30"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":14.8,"d":"14.80"},{"v":15.8,"d":"15.80"},{"v":18.6,"d":"18.60"},{"$nulls":4},{"v":-6.81,"d":"-6.810"},{"v":-6.89,"d":"-6.890"},-6.925,0,"NGP"]
[8622,286.22967,"C20H30O","Retinol",null,6.593994990252275,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc_Lipidmaps_HMDB","Retinol metabolism","map00830","C00473","LMPR01090001","HMDB00305","RETINOL","68-26-8",8816,215,"FPIPGXGPPPQFEQ-OVSJKPMPSA-N","CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C/CO",4.69,4.69,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},5,0,0,0.003,286.23,1,1,null,-2.2,{"$nulls":5},{"v":16.4,"d":"16.40"},{"$nulls":7},{"v":4.69,"d":"4.690"},{"v":4.69,"d":"4.690"},4.694,0,null,"Central","TBR",{"$nulls":4},"Humancyc"]
[8663,287.11576,"C16H17NO4","Pancracine",null,14.596753344181328,null,null,"KEGG",null,null,"C12186",{"$nulls":4},31958,null,"JKZMYBLUKAMPKM-XUXIUFHCSA-N","O[C@H]1C[C@@H]2N3C[C@H](C2=C[C@@H]1O)c1cc2OCOc2cc1C3",0.05,-3.4,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,1,0,0.007,287.12,2,5,null,7.9,{"v":-3.2,"d":"-3.20"},{"v":-3.3,"d":"-3.30"},{"v":-5.3,"d":"-5.30"},{"v":-6.2,"d":"-6.20"},null,{"v":13.6,"d":"13.60"},{"v":15.1,"d":"15.10"},{"$nulls":6},{"v":-2.28,"d":"-2.280"},{"v":-0.54,"d":"-0.540"},0.018,0]
[8728,288.09977,"C16H16O5","Alkannin",null,7.351330035487776,null,null,"KEGG_Metacyc","shikonin biosynthesis",null,"C10292",null,null,"CPD-9322","517-88-4",null,null,"NEZONWMXZKDMKF-JTQLQIEISA-N","CC(C)=CC[C@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O",3.01,3.01,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,1,0,{"v":0.01,"d":"0.010"},288.1,3,5,null,-3.1,-4.4,-4.4,-7.4,-9.4,null,9.6,10.9,12.3,15,{"$nulls":4},{"v":3.01,"d":"3.010"},{"v":3.01,"d":"3.010"},2.915,0]
[8769,288.20893,"C19H28O2","3-Methoxyestra-2,5(10)-dien-17beta-ol",null,7.389531387179978,null,null,"KEGG",null,null,"C14682",{"$nulls":3},"1091-93-6",null,null,"XFFZLECPCHQJIR-GFEQUFNTSA-N","COC1=CCC2=C(CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)C1",2.77,2.77,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.003,288.21,1,2,null,-0.9,{"v":-4.7,"d":"-4.70"},{"$nulls":4},{"v":19.4,"d":"19.40"},{"$nulls":7},{"v":2.77,"d":"2.770"},{"v":2.77,"d":"2.770"},2.765,0]
[8794,288.24532,"C20H32O","[PR (3:0)] 1,3,14-prenyleudesama-trien-6beta-ol",null,6.597549052537291,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0104450003",{"$nulls":5},"YUHUOUBGCGOZNO-AEEMCCEDSA-N","CC1=CC=CC2(C1C(C(CC2)C(C)CCC=C(C)C)O)C",4.93,4.93,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,0.003,288.2453156,1,1,null,-0.145512046,{"$nulls":13},4.934,4.934,4.934,0]
[8841,289.21273,"C14H30N2O4","Succinylcholine",null,16.40853427661937,null,null,"KEGG",null,null,"C07546",{"$nulls":3},"306-40-1",9311,2521,"AXOIZCJOOAYSMI-UHFFFAOYSA-N","C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C",-8.39,-8.16,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},11,0,0,{"v":0,"d":"0.000"},290.22,0,2,1,-6.8,{"v":-7.4,"d":"-7.40"},{"$nulls":4},{"v":19.4,"d":"19.40"},{"$nulls":7},{"v":-8.16,"d":"-8.160"},{"v":-8.16,"d":"-8.160"},-8.161,0]
[8861,290.07904,"C15H14O6","cis-3,4-Leucopelargonidin",null,8.51751585437495,"TBR","Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Flavonoid biosynthesis","map00941","C03648",null,null,"LEUCOPELARGONIDIN-CMPD",null,10470,null,"FSVMLWOLZHGCQX-SOUVJXGZSA-N","O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1",1.18,1.18,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,2,0,0.017,290.08,5,6,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4.9,"d":"-4.90"},{"v":-5.4,"d":"-5.40"},{"v":-6,"d":"-6.00"},null,{"v":8.6,"d":"8.60"},{"v":9.5,"d":"9.50"},{"v":10.8,"d":"10.80"},{"v":12.9,"d":"12.90"},{"v":14.4,"d":"14.40"},{"$nulls":3},{"v":1.18,"d":"1.180"},{"v":1.15,"d":"1.150"},0.546,0,null,null,"TBR"]
[8924,290.26097,"C20H34O","Geranylgeraniol",null,6.13604058011987,null,null,"KEGG_Metacyc",null,null,"C09094",null,null,"CPD-9087","24034-73-9",18633,null,"OJISWRZIEWCUBN-QIRCYJPOSA-N","CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CO",5.82,5.82,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},10,0,0,0.003,290.26,1,1,null,-2.2,{"$nulls":5},16.3,{"$nulls":7},{"v":5.82,"d":"5.820"},{"v":5.82,"d":"5.820"},5.822,0]
[8965,291.18344,"C17H25NO3","Mesembrinol",null,11.756615023009504,null,null,"KEGG",null,null,"C09225",{"$nulls":3},"23544-42-5",null,null,"KPMLOZVRLWHOBN-COXVUDFISA-N","COc1ccc(cc1OC)[C@]12CCN(C)[C@H]1C[C@H](O)CC2",1.62,-1.88,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},3,1,0,0.003,291.18,1,4,null,8.9,{"v":-2.7,"d":"-2.70"},{"v":-4.9,"d":"-4.90"},{"v":-5.7,"d":"-5.70"},null,null,{"v":15.2,"d":"15.20"},{"$nulls":7},{"v":-1.52,"d":"-1.520"},{"v":0.12,"d":"0.120"},1.368,0]
[8990,292.10994,"C19H16O3","4-[(4E,6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]cyclohexa-3,5-diene-1,2-dione",null,6.550769934217506,null,null,"Metacyc",{"$nulls":5},"CPD-12204",{"$nulls":4},"O=C(CCC1=CC(=O)C(=O)C=C1)C=CC=CC1=CC=CC=C1",5.13,4.36,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},6,1,0,{"v":0,"d":"0.000"},292.11,0,3,null,-4.7,{"v":-8.8,"d":"-8.80"},{"$nulls":12},{"v":4.36,"d":"4.360"},{"v":4.36,"d":"4.360"},4.357,0]
[9009,292.20384,"C18H28O3","[FA oxo(2:0)] (9R,13R)-12-oxo-phytodienoic acid",null,6.219288499606994,null,"Lipids: Fatty Acyls","KEGG_Lipidmaps","Octadecanoids",null,"C13816","LMFA02010001",{"$nulls":3},34005,null,"PMTMAFAPLCGXGK-GTOOTHNYSA-N","CC\\C=C/C[C@@H]1[C@H](CCCCCCCC(O)=O)C=CC1=O",5.08,5.06,{"v":0,"d":"0.00"},0.05,11,0,0,0.003,292.2,1,3,null,-4.9,{"$nulls":5},{"v":4.8,"d":"4.80"},{"v":18,"d":"18.00"},{"$nulls":6},{"v":4.29,"d":"4.290"},{"v":2.51,"d":"2.510"},1.631,0]
[9056,293.12949,"C15H20ClN3O","paclobutrazol",null,6.963936882996585,null,null,"Metacyc",{"$nulls":5},"CPD-6970",{"$nulls":3},"RMOGWMIKYWRTKW-UONOGXRCSA-N","CC(C)(C)C(O)C(CC1=CC=C(Cl)C=C1)N1C=NC=N1",3.17,3.36,0.05,{"v":0,"d":"0.00"},5,2,0,0.003,293.13,1,3,null,2.2,{"v":-3.2,"d":"-3.20"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14,"d":"14.00"},{"$nulls":7},{"v":3.38,"d":"3.380"},{"v":3.38,"d":"3.380"},3.383,0]
[9120,294.21949,"C18H30O3","[FA hydroxy(18:3)] 13S-hydroxy-6Z,9Z,11E-octadecatrienoic acid",null,6.236869321644902,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050145",{"$nulls":5},"HNBLUNXZQNJFRB-KYLWABQHSA-N","CCCCCC(C=CC=CCC=CCCCCC(=O)O)O",4.83,4.81,{"v":0,"d":"0.00"},0.04,13,0,0,0.007,294.2194948,2,3,null,-1.57597064,{"$nulls":5},4.922492901,17.79567786,{"$nulls":6},{"v":4.15,"d":"4.150"},2.387,1.408,0]
[9138,294.21949,"C18H30O3","[FA (9:0/9:0)] 9-[1'E,3'Z-dien-1'-yloxy]-non-8E-enoic acid",null,5,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty ethers",null,null,"LMFA10000001",{"$nulls":5},"HHZKKFXQEIBVEV-CXXUKANQSA-N",{"$nulls":30},0]
[9186,{"v":296.0896,"d":"296.08960"},"C14H16O7","dehypoxanthine futalosine",null,8.610066560065851,null,null,"KEGG_Metacyc",null,null,"C17010",null,null,"CPD-10484",null,51312,null,"XWPBBHHZDYSYMS-ZXRVKKJVSA-N","OC1OC(CCC(=O)C2=CC=CC(=C2)C(O)=O)C(O)C1O",-0.83,-0.34,{"v":0,"d":"0.00"},0.28,5,1,0,0.014,296.09,4,7,null,-3.6,{"v":-3.9,"d":"-3.90"},{"v":-4.4,"d":"-4.40"},{"v":-4.4,"d":"-4.40"},{"v":-7.5,"d":"-7.50"},null,{"v":3.9,"d":"3.90"},{"v":11.3,"d":"11.30"},{"v":12.9,"d":"12.90"},{"v":14.3,"d":"14.30"},{"v":15.5,"d":"15.50"},{"$nulls":3},{"v":-1.79,"d":"-1.790"},{"v":-3.4,"d":"-3.400"},-3.716,0]
[9251,296.23514,"C18H32O3","densipolate",null,6.158012106169535,null,null,"Metacyc",{"$nulls":5},"CPD-12192",{"$nulls":4},"CCC=CCCC(O)CC=CCCCCCCCC(O)=O",4.53,5.02,{"v":0,"d":"0.00"},0.03,14,0,0,0.007,296.24,2,3,null,-1.3,{"$nulls":5},{"v":5,"d":"5.00"},{"v":18.5,"d":"18.50"},{"$nulls":6},{"v":4.41,"d":"4.410"},{"v":2.65,"d":"2.650"},1.629,0]
[9252,296.27153,"C19H36O2","[FA methyl(18:0)] 11R,12S-methylene-octadecanoic acid",null,5.819354869539454,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Fatty Acids and Conjugates",null,"C13838","LMFA01140001",null,"LACTOBACILLIC_ACID",{"$nulls":3},"IJKRDVKGCQRKBI-ZWKOTPCHSA-N","CCCCCC[C@H]1C[C@H]1CCCCCCCCCC(O)=O",6.81,6.8,{"v":0,"d":"0.00"},0.03,15,0,0,0.003,296.27,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":6.16,"d":"6.160"},{"v":4.4,"d":"4.400"},3.397,0]
[9317,298.08412,"C17H14O5","[Fv] Neobavachalcone",null,6.977638637460208,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120073",{"$nulls":5},"CMPZYNFZRHFABH-QPJJXVBHSA-N","COC1=CC(=C(C=C1C=O)C(=O)/C=C/C2=CC=C(C=C2)O)O",3.49,3.49,{"v":0,"d":"0.00"},0.01,5,2,0,0.007,298.0841236,2,5,null,-4.892614548,-6.752947022,-7.092584531,-7.707547453,-7.727867921,null,5.731520964,8.636034468,17.86252595,{"$nulls":5},{"v":3.29,"d":"3.290"},1.931,0.929,0]
[9342,298.16411,"C13H21N4O4","diphthine",null,58.50270234995828,"Trypanocyc",null,"Metacyc",{"$nulls":5},"DIPHTINE",{"$nulls":3},"LBAPXSZOLVAGQW-SNAWJCMRSA-N","CN1C=C(CC(N)C(O)=O)[N+](C)(C)C1C=CC(N)C(O)=O",-9.98,-10.46,{"v":3,"d":"3.00"},{"v":1.9,"d":"1.90"},6,0,0,0.013,299.17,4,7,1,9.4,{"v":8.8,"d":"8.80"},{"v":0.8,"d":"0.80"},{"$nulls":3},{"v":1.8,"d":"1.80"},{"v":2.4,"d":"2.40"},{"$nulls":6},{"v":-10.24,"d":"-10.240"},{"v":-8.78,"d":"-8.780"},-7.683,0,null,null,"Trypanocyc"]
[9383,298.25079,"C18H34O3","[FA oxo(18:0)] 6-oxo-octadecanoic acid",null,5.895491345576373,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060063",{"$nulls":5},"QZLYZQUYIQGGOQ-UHFFFAOYSA-N","CCCCCCCCCCCCC(=O)CCCCC(=O)O",5.97,5.93,{"v":0,"d":"0.00"},0.08,16,0,0,0.003,298.250795,1,3,null,-7.346986901,{"$nulls":5},4.550447243,{"$nulls":7},4.972,3.199,2.486,0]
[9448,299.15214,"C18H21NO3","Estrone 16-oxime",null,7.150528693264662,null,null,"KEGG",null,null,"C15366",{"$nulls":6},"IRFSYLYJKJQLIR-VGSXEYKCSA-N","C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C\\C(=N/O)C2=O",4.16,4.16,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.007,299.15,2,4,null,-5.4,{"v":-7.5,"d":"-7.50"},{"$nulls":4},{"v":9.8,"d":"9.80"},{"v":10.7,"d":"10.70"},{"$nulls":6},{"v":4.16,"d":"4.160"},{"v":4.16,"d":"4.160"},4.102,0]
[9476,300.06339,"C16H12O6","[Fv] Peltochalcone",null,7.6458629304480885,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120405",{"$nulls":5},"JVHQCSIULHYFLP-UHFFFAOYSA-N","C1C2=CC(=C(C=C2C=C(O1)C(=O)C3=C(C=C(C=C3)O)O)O)O",2.67,2.67,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,2,0,0.013,300.0633881,4,6,null,-4.965247528,{"v":-6.287715029,"d":"-6.29"},{"v":-6.30950375,"d":"-6.31"},{"v":-6.710876424,"d":"-6.71"},{"v":-6.99448265,"d":"-6.99"},null,{"v":7.223945952,"d":"7.22"},{"v":8.600434278,"d":"8.60"},{"v":9.288950037,"d":"9.29"},{"v":12.29940517,"d":"12.30"},{"$nulls":4},2.663,2.262,0.372,0]
[9513,300.09977,"C17H16O5","[Fv] 2,4-Dihydroxy-6,4'-dimethoxychalcone",null,7.1241576494474135,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120435",{"$nulls":5},"KJFNNCGVGSDNRR-BQYQJAHWSA-N","COC1=CC=C(C=C1)C(=O)/C=C/C2=C(C=C(C=C2OC)O)O",2.97,2.97,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},5,2,0,0.007,300.0997736,2,5,null,-4.548652636,-5.149630465,-6.44415585,-6.548025303,-7.34087886,null,8.111607497,10.06087509,17.49409727,{"$nulls":5},2.967,2.891,2.016,0]
[9538,300.13616,"C18H20O4","Toxyl angelate",null,6.751138785843363,null,null,"KEGG",null,null,"C08981",{"$nulls":3},"106928-36-3",null,null,"LQUPQVIPBLTZNW-WGTSBNPKSA-N","C\\C=C(\\C)C(=O)O[C@H]1[C@@H](Oc2ccc(cc12)C(C)=O)C(C)=C",3.74,3.74,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},5,1,0,{"v":0,"d":"0.000"},300.14,0,3,null,-4.9,{"v":-6.8,"d":"-6.80"},{"v":-7.5,"d":"-7.50"},{"$nulls":3},{"v":16.2,"d":"16.20"},{"$nulls":7},{"v":3.74,"d":"3.740"},{"v":3.74,"d":"3.740"},3.741,0]
[9579,300.20893,"C20H28O2","17beta-Hydroxy-7alpha-methylandrost-1,4-diene-3-one",null,7.194458035366612,null,null,"KEGG",null,null,"C15307",{"$nulls":6},"YQVYJAMTSLBOFT-UQYBFTDGSA-N","C[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3C12",3.65,3.65,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.003,300.21,1,2,null,-0.9,{"v":-5,"d":"-5.00"},{"$nulls":4},{"v":19.4,"d":"19.40"},{"v":19.4,"d":"19.40"},{"$nulls":6},{"v":3.65,"d":"3.650"},{"v":3.65,"d":"3.650"},{"v":3.65,"d":"3.650"},0]
[9644,{"v":301.0675,"d":"301.06750"},"C7H17N3O8P","1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate",null,40.798963150838794,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Streptomycin biosynthesis","map00521","C01294",null,null,"CPD-7167",null,626,null,"LQSANMIGNWXLNF-CDRYSYESSA-N","NC(N)=[NH+]C1[C@@H](O)[C@H](O)C(OP(O)(O)=O)[C@H](O)[C@H]1O",-5.66,-5.66,{"v":2,"d":"2.00"},{"v":1,"d":"1.00"},3,0,1,{"v":0.03,"d":"0.030"},302.08,9,9,1,10.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":1.1,"d":"1.10"},{"v":6.2,"d":"6.20"},{"v":12.6,"d":"12.60"},{"v":13.3,"d":"13.30"},{"v":14.3,"d":"14.30"},{"$nulls":3},{"v":-5.67,"d":"-5.670"},{"v":-5.71,"d":"-5.710"},{"v":-5.72,"d":"-5.720"},0]
[9669,301.16779,"C18H23NO3","Dobutamine",null,9.819604162139765,null,"Xenobiotics Drugs etc","KEGG",null,null,"C06967",{"$nulls":3},"34368-04-2",4670,552,"JRWZLRBJNMZMFE-UHFFFAOYSA-N","CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1",2.37,0.54,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},7,2,0,0.013,301.17,4,4,null,9.3,{"v":-5.4,"d":"-5.40"},{"v":-6.3,"d":"-6.30"},{"v":-6.3,"d":"-6.30"},null,null,{"v":10.1,"d":"10.10"},{"v":10.8,"d":"10.80"},{"v":12.9,"d":"12.90"},{"$nulls":5},{"v":0.55,"d":"0.550"},{"v":0.98,"d":"0.980"},2.208,0]
[9710,302.07904,"C16H14O6","[Fv] 8-Methoxybutin",null,7.7813750859177775,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140096",{"$nulls":5},"QTTYVGOKKRMQEG-UHFFFAOYSA-N","COC1=C(C=CC2=C1OC(CC2=O)C3=CC(=C(C=C3)O)O)O",2.03,2.03,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,2,0,{"v":0.01,"d":"0.010"},302.0790382,3,6,null,-4.685395801,-5.41098633,-6.118541914,-6.29052529,-6.30332233,null,8.030663662,9.241928686,12.66271292,15.4733181,{"$nulls":4},2.026,1.936,0.863,0]
[9740,302.11542,"C17H18O5","[Fv hydroxy,dimethox] 2,4'-Dihydroxy-4,6-dimethoxydihydrochalcone",null,7.073543976911726,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120607",{"$nulls":5},"KTMWYIVORZZVMV-UHFFFAOYSA-N","COC1=CC(=C(C(=C1)OC)CCC(=O)C2=CC=C(C=C2)O)O",2.89,2.89,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},6,2,0,0.007,302.1154237,2,5,null,-4.55050861,-5.177047687,-6.118459701,-6.927768337,-7.438140411,null,7.726714643,8.743491542,17.42852094,{"$nulls":5},2.885,2.715,1.209,0]
[9775,302.18819,"C19H26O3","19-oxo-testosterone",null,7.512950117822118,null,null,"Metacyc",{"$nulls":5},"19-OXO-TESTOSTERONE",{"$nulls":3},"TXNCGXATKOMEQC-UHFFFAOYSA-N","CC12CCC3C(CCC4=CC(=O)CCC34C=O)C1CCC2O",2.36,2.4,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.003,302.19,1,3,null,-0.9,{"v":-5.3,"d":"-5.30"},{"v":-7.3,"d":"-7.30"},{"$nulls":3},{"v":18.3,"d":"18.30"},{"v":19.4,"d":"19.40"},{"$nulls":6},{"v":2.4,"d":"2.400"},{"v":2.4,"d":"2.400"},2.398,0]
[9840,303.13899,"C18H22NOCl","Phenoxybenzamine",null,8.651393239933943,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07435",{"$nulls":3},"59-96-1",null,1834,"QZVCTJOXCFMACW-UHFFFAOYSA-N","CC(COc1ccccc1)N(CCCl)Cc1ccccc1",4.64,1.18,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},8,2,0,{"v":0,"d":"0.000"},303.14,0,2,null,8,{"v":-7.1,"d":"-7.10"},{"$nulls":12},{"v":2.21,"d":"2.210"},{"v":3.97,"d":"3.970"},4.601,0]
[9865,304.01385,"C15H9O5Cl","7-Chloroemodin",null,7.153626849708451,null,"Lipids: Polyketides","KEGG_Lipidmaps","Aromatic polyketides",null,"C10311","LMPK13040004",null,null,"18521-72-7",null,41041,"AVSZOSVPTLSHOV-UHFFFAOYSA-N","Cc1cc(O)c2C(=O)c3c(O)c(Cl)c(O)cc3C(=O)c2c1",4.43,4.42,{"v":0,"d":"0.00"},0.01,0,2,0,{"v":0.01,"d":"0.010"},304.01,3,5,null,-4.4,{"v":-5.3,"d":"-5.30"},{"v":-7.5,"d":"-7.50"},{"v":-7.8,"d":"-7.80"},{"v":-8.3,"d":"-8.30"},null,{"v":5.7,"d":"5.70"},{"v":8.8,"d":"8.80"},{"v":9.6,"d":"9.60"},{"$nulls":5},{"v":4.21,"d":"4.210"},{"v":2.85,"d":"2.850"},1.909,0]
[9906,304.18386,"C19H25FO2","16alpha-Fluoroandrost-4-ene-3,17-dione",null,7.029194718753917,null,null,"KEGG",null,null,"C15169",{"$nulls":6},"WVGGMHNJNOYSMF-NBBHSKLNSA-N","C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@@H](F)C2=O",3.95,3.95,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},304.18,0,2,null,-4.8,{"v":-8.2,"d":"-8.20"},{"$nulls":4},{"v":16.5,"d":"16.50"},{"v":19.1,"d":"19.10"},{"$nulls":6},{"v":3.95,"d":"3.950"},{"v":3.95,"d":"3.950"},3.949,0]
[9931,304.21508,"C18H28N2O2","RU 5135",null,12.181973089856001,null,null,"KEGG",null,null,"C13797",{"$nulls":3},"78774-26-2",null,null,"LLAKESJIQFAQJA-PLCDLCHKSA-N","C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC(N)=N2",1.2,-1.21,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,0.007,304.22,2,4,null,10.8,{"v":-1.4,"d":"-1.40"},{"v":-7.8,"d":"-7.80"},{"$nulls":3},{"v":17.5,"d":"17.50"},{"v":18.3,"d":"18.30"},{"$nulls":6},{"v":-1.21,"d":"-1.210"},{"v":-1.18,"d":"-1.180"},-0.549,0]
[9996,305.14093,"C12H23N3O4S","Met-Val-Gly",null,13.083347322684837,null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"CSCC[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)NCC(O)=O",-4.55,-3.91,{"v":1,"d":"1.00"},0.42,9,0,0,0.013,305.14,4,5,null,8.1,{"v":-3.6,"d":"-3.60"},{"v":-4.7,"d":"-4.70"},{"$nulls":3},{"v":3.6,"d":"3.60"},{"v":14.9,"d":"14.90"},{"v":15.6,"d":"15.60"},{"$nulls":5},{"v":-4.53,"d":"-4.530"},{"v":-4.48,"d":"-4.480"},{"v":-4.24,"d":"-4.240"},0,"MVG"]
[10037,306.11034,"C16H18O6","Cimifugin",null,8.133783685915128,null,null,"KEGG",null,null,"C09000",{"$nulls":3},"37921-38-3",null,null,"ATDBDSBKYKMRGZ-ZDUSSCGKSA-N","COc1c2C[C@H](Oc2cc2OC(CO)=CC(=O)c12)C(C)(C)O",0.62,0.62,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,2,0,0.007,306.11,2,6,null,-3.1,{"v":-3.1,"d":"-3.10"},{"v":-4.5,"d":"-4.50"},{"v":-5.1,"d":"-5.10"},{"v":-5.7,"d":"-5.70"},null,{"v":13.5,"d":"13.50"},{"v":14.3,"d":"14.30"},{"v":15.2,"d":"15.20"},{"$nulls":5},{"v":0.62,"d":"0.620"},{"v":0.62,"d":"0.620"},0.616,0]
[10077,306.21949,"C19H30O3","5-Androstene-3b-16a-17a-triol",null,8.108388183594606,null,null,"HMDB",{"$nulls":4},"HMDB00540",{"$nulls":3},5525,"GUGSXATYPSGVAY-LFJLJVMTSA-N","C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1C[C@@H](O)[C@H]2O",1.72,1.72,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0.01,"d":"0.010"},306.22,3,3,null,-1.4,{"v":-3.2,"d":"-3.20"},{"v":-3.3,"d":"-3.30"},{"$nulls":3},{"v":13.6,"d":"13.60"},{"v":15.2,"d":"15.20"},{"v":18.2,"d":"18.20"},{"$nulls":5},{"v":1.72,"d":"1.720"},{"v":1.72,"d":"1.720"},1.723,0]
[10102,306.97055,"C9H10INO3","monoiodo-L-tyrosine",null,11.191939472791354,null,null,"Metacyc",{"$nulls":5},"MONOIODO-L-TYROSINE",{"$nulls":4},"NC(CC1=CC=C(O)C(I)=C1)C(O)=O",-0.44,-0.7,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},3,1,0,{"v":0.01,"d":"0.010"},306.97,3,4,null,9.5,{"v":-6.5,"d":"-6.50"},{"$nulls":4},{"v":1,"d":"1.00"},{"v":8.3,"d":"8.30"},{"$nulls":6},{"v":-0.7,"d":"-0.700"},{"v":-0.74,"d":"-0.740"},-1.524,0]
[10167,308.17361,"C16H24N2O4","Ubenimex",null,11.376801812298442,null,"Xenobiotics Drugs etc","KEGG",null,null,"C00732",{"$nulls":3},"58970-76-6",null,null,"VGGGPCQERPFHOB-MCIONIFRSA-N","CC(C)C[C@@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(O)=O",-1.86,-1.86,{"v":1,"d":"1.00"},0.37,8,1,0,0.013,308.17,4,5,null,8.3,{"v":-3.9,"d":"-3.90"},{"v":-7.3,"d":"-7.30"},{"$nulls":3},{"v":3.7,"d":"3.70"},{"v":12.6,"d":"12.60"},{"v":15.9,"d":"15.90"},{"$nulls":5},{"v":-1.86,"d":"-1.860"},{"v":-1.89,"d":"-1.890"},-2.217,0]
[10192,309.06372,"C17H11NO5","N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)maleamic acid",null,7.577817606175085,null,null,"KEGG",null,null,"C15466",{"$nulls":6},"HHGLRTMNBJCNJN-FPLPWBNLSA-N","OC(=O)\\C=C/C(=O)Nc1ccc-2c(OC(=O)c3ccccc-23)c1",2.35,1.78,{"v":0,"d":"0.00"},1.73,3,3,0,0.006,309.06,2,4,null,-2.4,{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":3.1,"d":"3.10"},{"v":14.1,"d":"14.10"},{"$nulls":6},{"v":-0.05,"d":"-0.050"},{"v":-1.12,"d":"-1.120"},-1.182,0]
[10233,310.08729,"C18H15N2OCl","Croconazole",null,7.918608000398491,null,"Xenobiotics Drugs etc","KEGG",null,null,"C11096",{"$nulls":3},"77175-51-0",null,null,"WHPAGCJNPTUGGD-UHFFFAOYSA-N","Clc1cccc(COc2ccccc2C(=C)n2ccnc2)c1",4.19,3.61,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},5,3,0,{"v":0,"d":"0.000"},310.09,0,2,null,6.4,{"v":-4.9,"d":"-4.90"},{"$nulls":12},{"v":3.72,"d":"3.720"},{"v":4.16,"d":"4.160"},4.193,0]
[10258,310.21441,"C18H30O4","[FA (18:3)] 9S-hydroperoxy-10E,12Z,15Z-octadecatrienoic acid",null,6.105843556361932,"TBR","Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Octadecanoids","map00592","C16321","LMFA02000018",null,"CPD-8678",{"$nulls":3},"RWKJTIHNYSIIHW-MEBVTJQTSA-N","CCC=CCC=CC=CC(CCCCCCCC(O)=O)OO",4.63,5.25,{"v":0,"d":"0.00"},0.06,14,0,0,0.006,310.21,2,4,null,-4.2,{"v":-5.1,"d":"-5.10"},{"$nulls":4},{"v":4.7,"d":"4.70"},{"v":11.7,"d":"11.70"},{"$nulls":6},{"v":4.4,"d":"4.400"},{"v":2.62,"d":"2.620"},1.813,0,null,null,"TBR"]
[10323,311.16521,"C17H26NO2Cl","Pretilachlor",null,6.393017016050001,null,null,"KEGG",null,null,"C14517",{"$nulls":3},"51218-49-6",null,null,"YLPGTOIOYRQOHV-UHFFFAOYSA-N","CCCOCCN(C(=O)CCl)c1c(CC)cccc1CC",4.36,4.36,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},9,1,0,{"v":0,"d":"0.000"},311.17,0,2,null,-4.1,{"v":-6.2,"d":"-6.20"},{"$nulls":4},{"v":16.8,"d":"16.80"},{"$nulls":7},{"v":4.36,"d":"4.360"},{"v":4.36,"d":"4.360"},4.361,0]
[10341,312.09977,"C18H16O5","[Fv] Helilandin A",null,6.886585908614238,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120342",{"$nulls":5},"DHXRBYXDMHSYAN-CMDGGOBGSA-N","COC1=C(C(=C2C(=C1)OCO2)OC)C(=O)/C=C/C3=CC=CC=C3",{"v":3.2,"d":"3.20"},{"v":3.2,"d":"3.20"},{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},5,2,0,{"v":0,"d":"0.000"},312.0997736,0,5,null,-4.397009737,-4.890452581,-5.337565293,-5.93767439,-7.684568633,null,15.98632099,{"$nulls":7},3.198,3.198,3.198,0]
[10388,312.23006,"C18H32O4","[FA (18:2)] 11S-hydroperoxy-9Z,12Z-octadecadienoic acid",null,5.9885266838946745,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Fatty Acids and Conjugates","map00591","C07338","LMFA01040068",null,"CPD-7114",null,266,35390,"PLWDMWAXENHPLY-PDBSFCERSA-N","CCCCC\\C=C/[C@H](OO)\\C=C/CCCCCCCC(O)=O",5.8,5.78,{"v":0,"d":"0.00"},0.03,15,0,0,0.006,312.23,2,4,null,-4.2,{"v":-5.1,"d":"-5.10"},{"$nulls":4},{"v":5,"d":"5.00"},{"v":11.7,"d":"11.70"},{"$nulls":6},{"v":5.17,"d":"5.170"},{"v":3.42,"d":"3.420"},{"v":2.39,"d":"2.390"},0]
[10429,312.29044,"C20H24D8O2","[FA (20:4)] 5Z,8Z,11Z,14Z-eicosatetraenoic acid (5,6,8,9,11,12,14,15-d8)",null,5.879400077065042,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030003",{"$nulls":5},"YZXBAPSDXZZRGB-FBFLGLDDSA-N","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",6.59,6.57,{"v":0,"d":"0.00"},0.05,14,0,0,0.003,304.2402303,1,2,{"$nulls":7},4.819771841,{"$nulls":7},5.825,4.052,3.145,0]
[10454,313.13141,"C18H19NO4","Acetylcaranine",null,11.814600137007831,null,null,"KEGG",null,null,"C08513",{"$nulls":3},"14383-07-4",2415,null,"SEWQEQSXDGJDGG-ZTFGCOKTSA-N","CC(=O)O[C@@H]1CC=C2CCN3Cc4cc5OCOc5cc4[C@H]1[C@@H]23",1.52,-1.96,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},2,1,0,{"v":0,"d":"0.000"},313.13,0,4,null,8.4,{"v":-5.2,"d":"-5.20"},{"v":-6.1,"d":"-6.10"},{"v":-7.1,"d":"-7.10"},{"$nulls":10},{"v":-1.3,"d":"-1.300"},{"v":0.46,"d":"0.460"},1.421,0]
[10519,314.11542,"C18H18O5","[Fv Dimethoxy,methy] 2',6'-Dimethoxy-3',4'-methylenedioxydihydrochalcone",null,6.841378497769242,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120556",{"$nulls":5},"LTJLFELZIFNMPJ-UHFFFAOYSA-N","COC1=C(C(=C2C(=C1)OCO2)OC)C(=O)CCC3=CC=CC=C3",3.12,3.12,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},6,2,0,{"v":0,"d":"0.000"},314.1154237,0,5,null,-4.395832785,-4.889373475,-5.336964607,-5.939715807,-7.978342036,null,15.90170449,{"$nulls":7},3.118,3.118,3.118,0]
[10560,314.22458,"C21H30O2","3alpha-Ethynyl-3-hydroxy-5alpha-androstan-17-one",null,7.1381510657047675,null,null,"KEGG",null,null,"C15158",{"$nulls":6},"QDYCOIXEXYKTPX-DGWDJNBYSA-N","C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@](O)(CC[C@]34C)C#C)[C@@H]1CCC2=O",3.84,3.84,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.003,314.22,1,2,null,-2.1,{"v":-7.5,"d":"-7.50"},{"$nulls":4},{"v":16.5,"d":"16.50"},{"v":20,"d":"20.00"},{"$nulls":6},{"v":3.84,"d":"3.840"},{"v":3.84,"d":"3.840"},3.836,0]
[10585,315.02739,"C14H9F3NO2Cl","Efavirenz",null,6.766619381476277,null,"Xenobiotics Drugs etc","KEGG",null,null,"C08088",{"$nulls":3},"154598-52-4",4760,null,"XPOQHMRABVBWPR-ZDUSSCGKSA-N","FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1",4.46,4.46,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,1,0,0.003,315.03,1,3,null,-1.5,{"$nulls":5},{"v":12.5,"d":"12.50"},{"$nulls":7},{"v":4.46,"d":"4.460"},{"v":4.46,"d":"4.460"},4.456,0]
[10626,316.05831,"C16H12O7","Isorhamnetin",null,7.790379182362437,null,"Lipids: Polyketides","KEGG_Metacyc_Lipidmaps_HMDB","methylquercetin biosynthesis",null,"C10084","LMPK12110002","HMDB02655","CPD-8004","480-19-3",448850,3445,"IZQSVPBOUDKVDZ-UHFFFAOYSA-N","COc1cc(ccc1O)C1=C(O)C(=O)c2c(O)cc(O)cc2O1",2.3,2.27,{"v":0,"d":"0.00"},0.07,2,3,0,0.013,316.06,4,7,null,-4.5,{"v":-4.8,"d":"-4.80"},{"v":-5.5,"d":"-5.50"},{"v":-5.6,"d":"-5.60"},{"v":-7.1,"d":"-7.10"},null,{"v":4.6,"d":"4.60"},{"v":7.5,"d":"7.50"},{"v":10,"d":"10.00"},{"v":10.9,"d":"10.90"},{"$nulls":4},{"v":1.37,"d":"1.370"},{"v":-0.66,"d":"-0.660"},-2.631,0]
[10678,316.16746,"C19H24O4","11beta,13-Dihydroxy-3-oxo-13,17-secoandrosta-1,4-dien-17-oic acid, delta-lactone",null,7.803407668411929,null,null,"KEGG",null,null,"C15456",{"$nulls":6},"HRUQCNZVKJAMRO-KCZNZURUSA-N","C[C@]12C[C@H](O)C3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC(=O)O2",1.85,1.85,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.003,316.17,1,3,null,-2.9,{"v":-5,"d":"-5.00"},{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":14.8,"d":"14.80"},{"v":18.9,"d":"18.90"},{"$nulls":6},{"v":1.85,"d":"1.850"},{"v":1.85,"d":"1.850"},{"v":1.85,"d":"1.850"},0]
[10715,316.20384,"C20H28O3","phytocassane A",null,7.087218954326276,null,null,"Metacyc",{"$nulls":5},"CPD-7094",{"$nulls":3},"XVEOIKIXOSKAFL-SDHKOVJQSA-N","CC1C2CCC3C(C)(C)C(=O)C(O)CC3(C)C2C(=O)C=C1C=C",4.34,3.76,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.003,316.2,1,3,null,-3.5,{"v":-4.7,"d":"-4.70"},{"v":-8.1,"d":"-8.10"},{"$nulls":3},{"v":13.4,"d":"13.40"},{"v":19.8,"d":"19.80"},{"$nulls":6},{"v":3.76,"d":"3.760"},{"v":3.76,"d":"3.760"},3.761,0]
[10756,316.26136,"C18H36O4","[FA hydroxy(18:0)] 9R,10S-dihydroxy-octadecanoic acid",null,6.163715885009575,null,"Lipids: Fatty Acyls","Lipidmaps","Octadecanoids",null,null,"LMFA02000007",{"$nulls":5},"VACHUYIREGFMSP-DLBZAZTESA-N","CCCCCCCCC(C(CCCCCCCC(=O)O)O)O",4.68,4.65,{"v":0,"d":"0.00"},0.07,16,0,0,0.009,316.2613596,3,4,null,-3.144019257,{"v":-3.144019257,"d":"-3.14"},{"$nulls":4},{"v":4.615325351,"d":"4.62"},{"v":13.90971702,"d":"13.91"},{"v":15.34790217,"d":"15.35"},{"$nulls":5},3.747,1.971,1.211,0]
[10781,317.15869,"C13H23N3O6","Leu-Ala-Asp",null,13.965397031788656,null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(O)=O",-4.72,-4.45,{"v":1,"d":"1.00"},0.68,9,0,0,0.016,317.16,5,7,null,8.1,{"v":-3.7,"d":"-3.70"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":4.9,"d":"4.90"},{"v":14.8,"d":"14.80"},{"v":15.6,"d":"15.60"},{"$nulls":4},{"v":-5.67,"d":"-5.670"},{"v":-7.35,"d":"-7.350"},-8.028,0,"LAD"]
[10846,318.13281,"C15H18N4O4","Trp-Gly-Gly",null,14.471441625274524,null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)NCC(=O)NCC(O)=O",-4.84,-4.34,{"v":1,"d":"1.00"},0.56,7,2,0,0.016,318.13,5,5,null,7.7,{"v":-4.5,"d":"-4.50"},{"v":-5.5,"d":"-5.50"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":14.9,"d":"14.90"},{"v":15.7,"d":"15.70"},{"v":16.3,"d":"16.30"},{"$nulls":4},{"v":-4.83,"d":"-4.830"},{"v":-4.73,"d":"-4.730"},-4.573,0,"WGG"]
[10847,318.13281,"C15H18N4O4","Tyr-His",null,19.66521310775166,null,"Peptide(di-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O",-2.94,-4.05,{"v":2,"d":"2.00"},{"v":0.6,"d":"0.60"},7,2,0,0.016,318.13,5,6,null,8,{"v":6.5,"d":"6.50"},{"v":-4.7,"d":"-4.70"},{"v":-6,"d":"-6.00"},null,null,{"v":3.3,"d":"3.30"},{"v":9.5,"d":"9.50"},{"v":13.1,"d":"13.10"},{"v":15.4,"d":"15.40"},{"$nulls":4},{"v":-3.63,"d":"-3.630"},{"v":-2.92,"d":"-2.920"},{"v":-3.6,"d":"-3.600"},0,"YH"]
[10912,318.21949,"C20H30O3","16beta-Methyl-D-homo-17a-oxa-5alpha-androstane-3,17-dione",null,7.065701046678462,null,null,"KEGG",null,null,"C14980",{"$nulls":6},"AXSURGHMUQGRLH-WTRLJETISA-N","C[C@H]1C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)OC1=O",3.82,3.82,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},318.22,0,2,null,-6.9,{"v":-7.5,"d":"-7.50"},{"$nulls":12},{"v":3.82,"d":"3.820"},{"v":3.82,"d":"3.820"},3.822,0]
[10953,319.25113,"C20H33NO2","[FA hydroxy(20:4)] N-hydroxy-5Z,8Z,11Z,14Z-eicosatetraenoyl amine",null,6.0260789107787405,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty amides",null,null,"LMFA08020029",{"$nulls":3},116289,null,"DWUNPFBWVHLUMP-DOFZRALJSA-N","CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NO",5.78,5.78,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},14,0,0,0.006,319.2511293,2,2,null,-5.462867586,-7.172638377,{"$nulls":4},8.907422812,17.28690298,{"$nulls":6},5.777,5.764,{"v":5.43,"d":"5.430"},0]
[10976,320.11544,"C11H20N4O5S","Met-Gly-Gly-Gly",null,16.60466226141579,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCSC)C(NCC(NCC(NCC(O)=O)=O)=O)=O",-7.91,-6.65,{"v":1,"d":"1.00"},0.59,10,0,0,0.016,320.12,5,6,null,8.1,{"v":-4.3,"d":"-4.30"},{"v":-5.4,"d":"-5.40"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":14.5,"d":"14.50"},{"v":15,"d":"15.00"},{"v":15.6,"d":"15.60"},{"$nulls":4},{"v":-7.86,"d":"-7.860"},{"v":-7.45,"d":"-7.450"},-6.823,0,"MGGG"]
[11042,320.23514,"C20H32O3","[FA hydroxy(20:4)] 15-hydroxy-5E,8Z,11Z,13Z-eicosatetraenoic acid",null,6.091907688430752,null,"Lipids: Fatty Acyls","Lipidmaps","Eicosanoids",null,null,"LMFA03060066",{"$nulls":5},"JSFATNQSLKRBCI-CHCUHQEOSA-N","CCCCCC(/C=C\\C=C/C/C=C\\C/C=C/CCCC(=O)O)O",5.36,5.34,{"v":0,"d":"0.00"},0.05,14,0,0,0.006,320.2351449,2,3,null,-1.575970677,{"$nulls":5},{"v":4.819772015,"d":"4.82"},{"v":17.79567786,"d":"17.80"},{"$nulls":6},4.594,2.821,1.914,0]
[11083,321.11721,"C11H19N3O8","Thr-Asp-Ser",null,19.312811967231102,null,"Peptide(tri-)","Peptides","Acidic peptide",{"$nulls":9},"C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(O)=O",-7.25,-7.5,{"v":1,"d":"1.00"},1.11,9,0,0,0.022,321.12,7,9,null,7.6,{"v":-2.9,"d":"-2.90"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":2.9,"d":"2.90"},{"v":3.8,"d":"3.80"},{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},null,null,{"v":-9.2,"d":"-9.200"},{"v":-10.53,"d":"-10.530"},-10.985,0,"TDS"]
[11108,322.08412,"C19H14O5","[Fv] Ovalitenin C",null,6.870035713385071,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120105",{"$nulls":5},"CBXGJWQWXNVQQH-GORDUTHDSA-N","COC1=C(C=CC2=C1C=CO2)C(=O)/C=C/C3=CC4=C(C=C3)OCO4",3.52,3.52,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,3,0,{"v":0,"d":"0.000"},322.0841236,0,4,null,-3.032034113,-4.675700864,-5.331734647,-5.874488242,-7.568544569,null,16.1738357,{"$nulls":7},3.515,3.515,3.515,0]
[11149,322.25079,"C20H34O3","[FA hydroxy(20:3)] 5S-hydroxy-6E,8Z,11Z-eicosatrienoic acid",null,6.002054725972596,null,"Lipids: Fatty Acyls","Lipidmaps","Eicosanoids",null,null,"LMFA03050005",{"$nulls":5},"LSADDRSUZRRBAN-FDSUASFTSA-N","CCCCCCCC/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)O)O",5.72,5.68,{"v":0,"d":"0.00"},0.08,15,0,0,0.006,322.250795,2,3,null,-1.545515303,{"$nulls":5},4.58410163,17.86530651,{"$nulls":6},4.754,2.979,2.242,0]
[11174,323.11511,"C11H21N3O6S","Met-Ser-Ser",null,16.76816215007517,null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"CSCC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(O)=O",-7.03,-6.49,{"v":1,"d":"1.00"},0.64,10,0,0,0.019,323.12,6,7,null,8.1,{"v":-2.8,"d":"-2.80"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":14.3,"d":"14.30"},{"v":14.8,"d":"14.80"},{"v":15.2,"d":"15.20"},{"v":15.8,"d":"15.80"},{"$nulls":3},{"v":-7.03,"d":"-7.030"},{"v":-6.94,"d":"-6.940"},-6.656,0,"MSS"]
[11239,324.13616,"C20H20O4","[Fv] Isobavachin",null,6.895781134072334,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140036",{"$nulls":5},"KYFBXCHUXFKMGQ-UHFFFAOYSA-N","CC(=CCC1=C(C=CC2=C1OC(CC2=O)C3=CC=C(C=C3)O)O)C",4.22,4.22,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,2,0,0.006,324.1361591,2,4,null,-4.950423918,-5.959423146,-7.031880527,-7.724200886,null,null,7.305808257,9.474640967,15.47903987,{"$nulls":5},4.211,3.868,2.522,0]
[11279,325.07977,"C14H15NO8","Pancratistatin",null,10.577438710105103,null,null,"KEGG",null,null,"C08535",{"$nulls":3},"96203-70-2",null,null,"VREZDOWOLGNDPW-ALTGWBOUSA-N","O[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](NC(=O)c3c(O)c4OCOc4cc23)[C@@H]1O",-1.92,-1.92,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.018,325.08,6,8,null,-0.8,{"v":-3.4,"d":"-3.40"},{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},null,{"v":8.2,"d":"8.20"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.4,"d":"14.40"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},null,null,{"v":-1.92,"d":"-1.920"},{"v":-1.98,"d":"-1.980"},-2.776,0]
[11304,325.22531,"C18H31NO4","[FA hydroxy(14:0)] N-(3-hydroxy-7Z-tetradecenoyl)-homoserine lactone",null,6.650164198374958,null,"Lipids: Fatty Acyls","KEGG_Lipidmaps","Fatty amides",null,"C11845","LMFA08030007",{"$nulls":4},36737,"GFSFGXWHLLUVRK-UPVLWJCGSA-N","CCCCCC\\C=C/CCCC(O)CC(=O)N[C@H]1CCOC1=O",2.92,2.92,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},12,0,0,0.006,325.23,2,3,null,-1.7,{"v":-2.8,"d":"-2.80"},{"v":-7.7,"d":"-7.70"},{"$nulls":3},{"v":14.8,"d":"14.80"},{"v":15.5,"d":"15.50"},{"$nulls":6},{"v":2.92,"d":"2.920"},{"v":2.92,"d":"2.920"},2.916,0]
[11329,{"v":326.1114,"d":"326.11140"},"C14H18N2O7","Humilixanthin",null,12.501180568891844,null,null,"KEGG",null,null,"C08548",{"$nulls":3},"111534-70-4",null,null,"RVPIQBBRHBAQKG-CFJJVPNFSA-N","OCCC[C@H](N\\C=C\\C1=CC(=N[C@H](C1)C(O)=O)C(O)=O)C(O)=O",-2.86,-3.33,{"v":1,"d":"1.00"},1.91,9,0,0,0.015,326.11,5,9,null,8.7,{"v":-1.3,"d":"-1.30"},{"v":-2.4,"d":"-2.40"},{"$nulls":3},{"v":1.3,"d":"1.30"},{"v":3.2,"d":"3.20"},{"v":3.9,"d":"3.90"},{"v":16,"d":"16.00"},{"$nulls":4},{"v":-6.61,"d":"-6.610"},{"v":-9.47,"d":"-9.470"},-10.197,0]
[11370,326.23581,"C21H30N2O","Hydroxystenozole",null,7.421711749824915,null,null,"KEGG",null,null,"C15033",{"$nulls":3},"5697-57-4",null,null,"OIIHTRLQCQVVQC-OBQKJFGGSA-N","C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5nncc5C[C@]4(C)[C@H]3CC[C@]12C",3.01,3,0.02,{"v":0,"d":"0.00"},0,0,0,0.003,325.23,1,3,null,1.9,{"v":-0.5,"d":"-0.50"},{"v":-8.2,"d":"-8.20"},{"$nulls":11},{"v":3.01,"d":"3.010"},{"v":3.01,"d":"3.010"},3.014,0]
[11435,328.09469,"C18H16O6","7-Hydroxy-2',4',5'-trimethoxyisoflavone",null,7.214314634104493,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Isoflavonoid biosynthesis","map00943","C16188",null,null,"CPD-9532",{"$nulls":3},"IXZYJZHCXHSCDY-UHFFFAOYSA-N","COC1=CC(OC)=C(OC)C=C1C1=COC2=C(C=CC(O)=C2)C1=O",2.62,2.56,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,3,0,0.003,328.09,1,6,null,-4.4,-4.8,-5.3,-5.8,-7,null,7.5,{"$nulls":7},{"v":2.56,"d":"2.560"},{"v":2.3,"d":"2.300"},1.112,0]
[11476,{"v":328.1859,"d":"328.18590"},"C13H24N6O4","Gly-Pro-Arg",null,29.09897010652402,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(O)=O",-5.03,-8.16,{"v":2,"d":"2.00"},0.47,8,0,0,0.015,328.19,5,8,null,11.3,{"v":7.8,"d":"7.80"},{"v":-2.9,"d":"-2.90"},{"v":-3.8,"d":"-3.80"},null,null,{"v":3.6,"d":"3.60"},{"v":15.3,"d":"15.30"},{"$nulls":6},{"v":-7.26,"d":"-7.260"},{"v":-5.57,"d":"-5.570"},-5.035,0,"GPR"]
[11501,328.24023,"C22H32O2","2-methyl-6-farnesyl-1,4-benzoquinol",null,6.084404752084121,null,null,"Metacyc",{"$nulls":5},"CPD-11714",{"$nulls":4},"CC(C)=CCCC(C)=CCCC(C)=CCC1=C(O)C(C)=CC(O)=C1",6.45,6.93,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},8,1,0,0.006,328.24,2,2,null,-5.9,{"v":-5.9,"d":"-5.90"},{"$nulls":4},{"v":9.8,"d":"9.80"},{"v":11.7,"d":"11.70"},{"$nulls":6},{"v":6.93,"d":"6.930"},{"v":6.93,"d":"6.930"},6.862,0]
[11526,329.09331,"C14H19NO6S","benzyl-desulfoglucosinolate",null,8.659702369377417,null,null,"Metacyc","glucosinolate biosynthesis from phenylalanine",{"$nulls":4},"BENZYL-DESULFOGLUCOSINOLATE",{"$nulls":3},"YWVQLILIUWPDRN-GDNBJRDFSA-N","OCC1C(OC(O)C(O)C1O)SC(CC1=CC=CC=C1)=NO",-0.38,-0.32,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},5,1,0,0.015,329.09,5,7,null,0.7,{"v":-2.7,"d":"-2.70"},{"v":-3.4,"d":"-3.40"},{"v":-3.9,"d":"-3.90"},{"v":-4.4,"d":"-4.40"},null,{"v":9.1,"d":"9.10"},{"v":11.3,"d":"11.30"},{"v":13.2,"d":"13.20"},{"v":14.6,"d":"14.60"},{"v":15.5,"d":"15.50"},{"$nulls":3},{"v":-0.32,"d":"-0.320"},{"v":-0.33,"d":"-0.330"},{"v":-0.6,"d":"-0.600"},0]
[11577,330.07395,"C17H14O7","robustaquinone A",null,7.246407798446549,null,null,"Metacyc",{"$nulls":5},"CPD-9615",{"$nulls":3},"BHXGNEJDWATDFR-UHFFFAOYSA-M","COC1=CC2=C(C(=O)C3=C(C2=O)C(O)=CC(C)=C3O)C(OC)=C1O",2.85,3.51,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,2,0,0.009,330.07,3,7,null,-4.4,{"v":-4.4,"d":"-4.40"},{"v":-4.6,"d":"-4.60"},{"v":-5.3,"d":"-5.30"},{"v":-6.4,"d":"-6.40"},null,{"v":7.3,"d":"7.30"},{"v":9.9,"d":"9.90"},{"v":11.7,"d":"11.70"},{"$nulls":5},{"v":3.5,"d":"3.500"},{"v":3.15,"d":"3.150"},1.897,0]
[11631,330.21949,"C21H30O3","[ST hydroxy(2:0)] 21-hydroxypregn-4-ene-3,20-dione",null,7.137550123363801,"TBR","Lipids: Sterol lipids","KEGG_Metacyc_Lipidmaps_HMDB","Steroids","map00140","C03205","LMST02030087","HMDB00016","11-DEOXYCORTICOSTERONE","64-85-7",713,5089,"ZESRJSPZRDMNHY-YFWFAHHUSA-N","C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO",3.33,3.33,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,0.003,330.22,1,3,null,-3.3,{"v":-4.8,"d":"-4.80"},{"v":-8,"d":"-8.00"},{"$nulls":3},{"v":13.9,"d":"13.90"},{"v":19.1,"d":"19.10"},{"$nulls":6},{"v":3.33,"d":"3.330"},{"v":3.33,"d":"3.330"},3.331,0,null,null,"TBR"]
[11656,330.24062,"C18H34O5","[FA trihydroxy(18:0)] 9,12,13-trihydroxy-10-octadecenoic acid",null,6.532654292530826,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050134",{"$nulls":3},543528,null,"MDIUMSLCYIJBQC-BUHFOSPRSA-N","CCCCCC(C(/C=C/C(CCCCCCCC(=O)O)O)O)O",3.25,3.22,{"v":0,"d":"0.00"},0.06,15,0,0,0.012,330.2406242,4,5,null,-2.847192147,-3.169758632,-3.310286092,{"$nulls":3},4.676745183,13.63622624,14.73474317,15.35590859,{"$nulls":4},2.364,0.586,-0.217,0]
[11697,331.14918,"C12H21N5O6","Gln-Gln-Gly",null,18.451957769237968,null,"Peptide(tri-)","Peptides","Polar peptide",{"$nulls":9},"N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(O)=O",-8.41,-7.84,{"v":1,"d":"1.00"},0.54,11,0,0,0.018,331.15,6,7,null,7.9,{"v":-0.7,"d":"-0.70"},{"v":-1.3,"d":"-1.30"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":16,"d":"16.00"},{"$nulls":4},{"v":-8.4,"d":"-8.400"},{"v":-8.31,"d":"-8.310"},-8.089,0,"QQG"]
[11762,332.14846,"C16H20N4O4","Trp-Ala-Gly",null,13.639899723122461,null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"C[C@H](NC(=O)[C@@H](N)CC1=CNC2=CC=CC=C12)C(=O)NCC(O)=O",-4.23,-3.73,{"v":1,"d":"1.00"},0.51,7,2,0,0.015,332.15,5,5,null,7.7,{"v":-4.3,"d":"-4.30"},{"v":-5.3,"d":"-5.30"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":14.9,"d":"14.90"},{"v":15.6,"d":"15.60"},{"v":16.3,"d":"16.30"},{"$nulls":4},{"v":-4.23,"d":"-4.230"},{"v":-4.14,"d":"-4.140"},-4.003,0,"WAG"]
[11803,332.19876,"C20H28O4","17beta-Hydroxy-4-oxa-5alpha-androst-1-en-3-one acetate",null,6.998222289305635,null,null,"KEGG",null,null,"C15068",{"$nulls":6},"NJHXENDODLZLSB-SHUFMVBLSA-N","CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4OC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C",3.55,3.55,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},332.2,0,2,null,-6.6,{"v":-7.2,"d":"-7.20"},{"$nulls":12},{"v":3.55,"d":"3.550"},{"v":3.55,"d":"3.550"},3.553,0]
[11828,332.23514,"C21H32O3","17beta-Carbomethoxyandrost-5-en-3beta-ol",null,7.117161064039418,null,null,"KEGG",null,null,"C15405",{"$nulls":6},"WGYHVQYXJNPQAA-WPWXJNKXSA-N","COC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",3.4,3.4,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,0.003,332.24,1,2,null,-1.4,{"v":-7.1,"d":"-7.10"},{"$nulls":4},{"v":18.2,"d":"18.20"},{"$nulls":7},{"v":3.4,"d":"3.400"},{"v":3.4,"d":"3.400"},3.398,0]
[11858,{"v":333.1536,"d":"333.15360"},"C13H23N3O7","Glu-Ser-Val",null,{"v":14.776221180340286,"d":"14.78"},null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CO)C(N[C@@H](C(C)C)C(O)=O)=O)=O",-5.37,{"v":-5.2,"d":"-5.20"},{"v":1,"d":"1.00"},0.86,10,0,0,0.018,333.15,6,8,null,8.15,-2.84,{"$nulls":4},3.32,3.96,{"v":14.4,"d":"14.40"},14.92,15.76,{"$nulls":3},-6.61,-8.08,-8.871,0,"ESV"]
[11893,334.13109,"C12H22N4O5S","Met-Ala-Asn",null,15.22601095401552,null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"CSCC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(O)=O",-6.37,-5.78,{"v":1,"d":"1.00"},0.57,10,0,0,0.015,334.13,5,6,null,8.1,{"v":-2.3,"d":"-2.30"},{"v":-4.3,"d":"-4.30"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":14.7,"d":"14.70"},{"v":15.4,"d":"15.40"},{"v":15.8,"d":"15.80"},{"$nulls":4},{"v":-6.36,"d":"-6.360"},{"v":-6.29,"d":"-6.290"},{"v":-6.01,"d":"-6.010"},0,"MAN"]
[11958,334.25079,"C21H34O3","3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one",null,7.482927964213959,null,null,"KEGG",null,null,"C15391",{"$nulls":6},"QIVOTMOKECOCJC-OCBUSJJZSA-N","CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C",2.76,2.76,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.006,334.25,2,3,null,-1.4,{"v":-2.9,"d":"-2.90"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.7,"d":"14.70"},{"v":18.3,"d":"18.30"},{"v":18.8,"d":"18.80"},{"$nulls":5},{"v":2.76,"d":"2.760"},{"v":2.76,"d":"2.760"},2.756,0]
[11999,335.91275,"C6H12N2O4Se2","Selenocystine",null,24.75144756034806,"TBR","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Selenoamino acid metabolism","map00450","C05704",null,"HMDB04122","CPD0-1562",null,9095,7020,"JULROCUWKLNBSN-UHFFFAOYSA-N","NC(C[Se][Se]CC(N)C(O)=O)C(O)=O",-6.82,-6.83,{"v":2,"d":"2.00"},1.99,7,0,0,0.012,335.91,4,6,null,8.6,{"v":8,"d":"8.00"},{"$nulls":4},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"$nulls":6},{"v":-6.82,"d":"-6.820"},{"v":-6.92,"d":"-6.920"},-8.201,0,null,"Central","TBR"]
[12024,336.13616,"C21H20O4","[Fv Dimethyl,hydroxy,methox] 6'',6''-Dimethylpyrano[2'',3'':4,3]-4'-hydroxy-2-methoxychalcone",null,6.736108323559992,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120430",{"$nulls":5},"BOJUBZPEDAAMPG-UXBLZVDNSA-N","CC1(C=CC2=C(O1)C=CC(=C2OC)/C=C/C(=O)C3=CC=C(C=C3)O)C",4.33,4.33,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,2,0,0.003,336.1361591,1,4,null,-4.585933536,-5.209567754,-6.929000727,-7.348364769,null,null,7.872864807,17.12782462,{"$nulls":6},4.328,4.205,3.208,0]
[12051,336.23006,"C20H32O4","[FA (20:4)] 11R-hydroperoxy-5Z,8Z,12E,14Z-eicosatetraenoic acid",null,5.9867885355739645,"TBR","Lipids: Fatty Acyls","KEGG_Lipidmaps_HMDB","Arachidonic acid metabolism","map00590","C14820","LMFA03060071","HMDB04696",null,null,34127,36323,"PCGWZQXAGFGRTQ-WXMXURGXSA-N","CCCCC\\C=C/C=C/[C@@H](C\\C=C/C\\C=C/CCCC(O)=O)OO",5.81,5.79,{"v":0,"d":"0.00"},0.05,15,0,0,0.006,336.23,2,4,null,-4.2,{"v":-5.1,"d":"-5.10"},{"$nulls":4},{"v":4.8,"d":"4.80"},{"v":11.7,"d":"11.70"},{"$nulls":6},{"v":5.04,"d":"5.040"},{"v":3.27,"d":"3.270"},2.363,0,null,null,"TBR"]
[12090,336.30283,"C22H40O2","[FA (22:2)] 13Z,16Z-docosadienoic acid",null,5.59329605870645,"TBR","Lipids: Fatty Acyls","KEGG_Lipidmaps","Biosynthesis of unsaturated fatty acids","map01040","C16533","LMFA01030132",{"$nulls":5},"HVGRZDASOHMCSK-HZJYTTRNSA-N","CCCCC/C=C\\C/C=C\\CCCCCCCCCCCC(=O)O",{"v":8.2,"d":"8.20"},8.19,{"v":0,"d":"0.00"},0.03,18,0,0,0.003,336.3028305,1,2,{"$nulls":7},4.952019655,{"$nulls":7},7.544,5.785,4.786,0,null,"Central","TBR"]
[12155,338.08221,"C19H15N2O2Cl","Inabenfide",null,7.217076332933366,null,null,"KEGG",null,null,"C10942",{"$nulls":3},"82211-24-3",null,null,"PFDCOZXELJAUTR-UHFFFAOYSA-N","OC(c1ccccc1)c1cc(Cl)ccc1NC(=O)c1ccncc1",3.47,3.4,0.16,{"v":0,"d":"0.00"},4,3,0,0.006,338.08,2,3,null,2.8,{"v":-3.5,"d":"-3.50"},{"v":-5.9,"d":"-5.90"},{"$nulls":3},{"v":10.9,"d":"10.90"},{"v":13.5,"d":"13.50"},{"$nulls":6},{"v":3.47,"d":"3.470"},{"v":3.47,"d":"3.470"},3.463,0]
[12195,338.15181,"C21H22O4","[Fv] Bavachinin",null,6.728919123676507,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140040",{"$nulls":5},"VOCGSQHKPZSIKB-UHFFFAOYSA-N","CC(=CCC1=C(C=C2C(=C1)C(=O)CC(O2)C3=CC=C(C=C3)O)OC)C",4.36,4.36,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,2,0,0.003,338.1518092,1,4,null,-4.597059471,-5.224673954,-5.959423142,-7.755094202,null,null,9.471664954,15.04172606,{"$nulls":6},4.363,4.359,4.238,0]
[12220,338.24571,"C20H34O4","[FA hydroxy(20:3)] 8,9-dihydroxy-5Z,11Z,14Z-eicosatrienoic acid",null,6.243907313166459,"TBR","Lipids: Fatty Acyls","KEGG_Lipidmaps_HMDB","Eicosanoids","map00590","C14773","LMFA03050006","HMDB02311",{"$nulls":4},"DCJBINATHQHPKO-TYAUOURKSA-N","CCCCC\\C=C/C\\C=C/CC(O)C(O)C\\C=C/CCCC(O)=O",4.49,4.43,{"v":0,"d":"0.00"},0.12,15,0,0,0.009,338.25,3,4,null,-3.2,-3.2,{"$nulls":4},4.4,13.8,15.3,{"$nulls":5},{"v":3.32,"d":"3.320"},{"v":1.57,"d":"1.570"},0.991,0,null,null,"TBR"]
[12245,338.99301,"C6H13NO11S2","N2-,6-disulfo-D-glucosamine",null,15.465903430027867,null,null,"Metacyc",{"$nulls":5},"CPD-8206",{"$nulls":3},"BQSMUQUKNCGJCT-UQIFEBIISA-L","OC(COS(O)(=O)=O)C(O)C(O)C(NS(O)(=O)=O)C=O",-8.29,-8.94,{"v":0,"d":"0.00"},{"v":2,"d":"2.00"},8,0,0,0.018,338.99,6,10,null,-3.5,{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"$nulls":3},{"v":-2.3,"d":"-2.30"},{"v":-1.4,"d":"-1.40"},{"v":9.2,"d":"9.20"},{"v":11,"d":"11.00"},{"v":12.9,"d":"12.90"},{"v":13.7,"d":"13.70"},{"v":15.2,"d":"15.20"},null,{"v":-8.94,"d":"-8.940"},{"v":-8.95,"d":"-8.950"},-9.112,0]
[12286,339.87831,"C12H5OCl5","4-Hydroxy-2',3,3',5',6'-pentachlorobiphenyl",null,6.4383695651058,null,null,"KEGG",null,null,"C14379",{"$nulls":6},"VQCLALDVRKEBBH-UHFFFAOYSA-N","Oc1ccc(cc1Cl)-c1c(Cl)c(Cl)cc(Cl)c1Cl",6.34,6.34,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},1,2,0,0.003,339.88,1,1,null,-6.8,{"$nulls":4},{"v":1,"d":"1.00"},{"v":7.6,"d":"7.60"},{"$nulls":7},{"v":6.33,"d":"6.330"},{"v":6.11,"d":"6.110"},4.968,0]
[12351,340.13107,"C20H20O5","[Fv] Licoflavanone",null,6.878016699274813,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140288",{"$nulls":3},565777,null,"CGKWSLSAYABZTL-UHFFFAOYSA-N","CC(=CCC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O)C",4.56,4.56,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,2,0,0.009,340.1310738,3,5,null,-4.511319662,{"v":-4.950228873,"d":"-4.95"},{"v":-6.011317916,"d":"-6.01"},{"v":-7.028205701,"d":"-7.03"},{"v":-7.893299034,"d":"-7.89"},null,{"v":7.267482075,"d":"7.27"},{"v":9.253471809,"d":"9.25"},{"v":10.6228348,"d":"10.62"},{"v":15.85071459,"d":"15.85"},{"$nulls":4},4.556,4.192,2.773,0]
[12376,340.20385,"C22H28O3","17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone",null,7.026412161750831,null,null,"KEGG",null,null,"C15090",{"$nulls":6},"XFDFDWJXWMKQGW-WNHSNXHDSA-N","C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@@]21CCC(=O)O1",3.96,3.96,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},340.2,0,2,null,-5,{"v":-7.1,"d":"-7.10"},{"$nulls":4},{"v":18.9,"d":"18.90"},{"$nulls":7},{"v":3.96,"d":"3.960"},{"v":3.96,"d":"3.960"},3.955,0]
[12417,341.16034,"C13H28NO7P","[PC] 2-valeryl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01050091",{"$nulls":5},"FUNVSMBQMVEBQX-GFCCVEGCSA-N",{"$nulls":30},0]
[12458,342.11622,"C12H22O11","Palatinose",null,12.06788750827738,null,null,"KEGG_Metacyc",null,null,"C01742",null,null,"CPD-230","13718-94-0",7893,null,"PVXPPJIGRGXGCY-TZLCEDOOSA-N","OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",-4.53,-4.53,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},5,0,0,0.023,342.12,8,11,null,-3,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":10.3,"d":"10.30"},{"v":12.1,"d":"12.10"},{"v":12.7,"d":"12.70"},{"v":13.3,"d":"13.30"},{"v":13.9,"d":"13.90"},{"v":14.4,"d":"14.40"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":-4.53,"d":"-4.530"},{"v":-4.53,"d":"-4.530"},-4.551,0]
[12482,342.11622,"C12H22O11","fagopyritol A1",null,13.974616389841232,null,"Biosynthesis of Secondary Metabolites","Metacyc","A series fagopyritols biosynthesis",{"$nulls":4},"CPD-8257",{"$nulls":3},"VCWMRQDBPZKXKG-LTSXGCBZSA-N","OCC1OC(OC2C(O)C(O)C(O)C(O)C2O)C(O)C(O)C1O",-6.15,-5.55,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,0.026,342.12,9,11,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},null,{"v":12,"d":"12.00"},{"v":12.5,"d":"12.50"},{"v":12.9,"d":"12.90"},{"v":13.3,"d":"13.30"},{"v":13.8,"d":"13.80"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},{"v":15.5,"d":"15.50"},{"v":-5.55,"d":"-5.550"},{"v":-5.55,"d":"-5.550"},-5.553,0]
[12547,343.25113,"C22H33NO2","Atisine",null,10.914609787784741,null,null,"KEGG",null,null,"C08660",{"$nulls":3},"466-43-3",2909,null,"KWVIBDAKHDJCNY-LHCLZMBSSA-N","C[C@]12CCC[C@]3(C4OCCN4C1)[C@@H]2CC[C@@]12CC[C@@H](C[C@@H]31)C(=C)[C@H]2O",3.31,-0.11,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,0.003,343.25,1,3,null,7.7,{"v":-0.8,"d":"-0.80"},{"v":-8.9,"d":"-8.90"},{"$nulls":3},{"v":19.7,"d":"19.70"},{"$nulls":7},{"v":1.12,"d":"1.120"},{"v":2.83,"d":"2.830"},3.292,0]
[12572,{"v":344.0896,"d":"344.08960"},"C18H16O7","Pachypodol",null,7.297999879197828,null,null,"KEGG",null,null,"C10117",{"$nulls":3},"33708-72-4",null,null,"KQFUXLQBMQGNRT-UHFFFAOYSA-N","COc1cc(O)c2C(=O)C(OC)=C(Oc2c1)c1ccc(O)c(OC)c1",2.56,2.56,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,3,0,0.006,344.09,2,7,null,-4.4,{"v":-4.5,"d":"-4.50"},{"v":-4.9,"d":"-4.90"},{"v":-5.4,"d":"-5.40"},{"v":-5.5,"d":"-5.50"},null,{"v":8.7,"d":"8.70"},{"v":9.3,"d":"9.30"},{"$nulls":6},{"v":2.56,"d":"2.560"},{"v":2.54,"d":"2.540"},2.005,0]
[12613,344.16958,"C14H24N4O6","Thr-Gln-Pro",null,17.04181809080533,null,"Peptide(tri-)","Peptides","Polar peptide",{"$nulls":9},"C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(O)=O",-6.95,-6.51,{"v":1,"d":"1.00"},{"v":0.6,"d":"0.60"},8,0,0,0.015,344.17,5,7,null,7.6,{"v":-1,"d":"-1.00"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":14.4,"d":"14.40"},{"v":15.2,"d":"15.20"},{"v":16.2,"d":"16.20"},{"$nulls":4},{"v":-6.98,"d":"-6.980"},{"v":-6.86,"d":"-6.860"},-6.708,0,"TQP"]
[12677,344.27153,"C23H36O2","[ST (2:0)] (5E,7E)-(3S,22S)- 24-nor-9,10-seco-5,7,10(19)-cholatriene-3,22-diol",null,6.922051631525382,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020018",{"$nulls":5},"HPIRTWXNAZXKAX-VVOWECSZSA-N","CC(C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C)C(C)O",4.12,4.12,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,0.006,344.2715304,2,2,null,-0.996451922,-1.599481335,{"$nulls":4},18.38434137,18.47817976,{"$nulls":6},4.118,4.118,4.118,0]
[12703,345.16483,"C13H23N5O6","Ala-Gln-Gln",null,17.305205149755587,null,"Peptide(tri-)","Peptides","Polar peptide",{"$nulls":9},"C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O",-7.87,-7.25,{"v":1,"d":"1.00"},{"v":0.5,"d":"0.50"},11,0,0,0.017,345.16,6,7,null,8.1,{"v":-0.7,"d":"-0.70"},{"v":-1.3,"d":"-1.30"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":14.6,"d":"14.60"},{"v":15.3,"d":"15.30"},{"v":15.7,"d":"15.70"},{"v":16.2,"d":"16.20"},{"$nulls":3},{"v":-7.85,"d":"-7.850"},{"v":-7.79,"d":"-7.790"},{"v":-7.53,"d":"-7.530"},0,"AQQ"]
[12744,346.10525,"C18H18O7","[Fv hydroxy,trimethoxy(9:1)] 5,3'-Dihydroxy-7,8,4'-trimethoxyflavanone",null,7.263751929155658,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140673",{"$nulls":5},"MMTSVOIHKKKIHX-UHFFFAOYSA-N","COC1=C(C=C(C=C1)C2CC(=O)C3=C(O2)C(=C(C=C3O)OC)OC)O",2.67,2.67,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,2,0,0.006,346.1052529,2,7,null,-4.343376416,-4.437596948,-4.80890621,-5.11256955,-5.20814934,null,9.491022099,10.09309407,15.02796051,{"$nulls":5},2.666,2.662,2.537,0]
[12796,346.19647,"C13H26N6O5","Thr-Ala-Arg",null,29.767694469770387,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"C[C@@H](O)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O",-5.36,-8.44,{"v":2,"d":"2.00"},0.58,10,0,0,{"v":0.02,"d":"0.020"},346.2,7,9,null,11.3,{"v":7.6,"d":"7.60"},{"v":-2.9,"d":"-2.90"},{"v":-3,"d":"-3.00"},null,null,{"v":3.4,"d":"3.40"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"v":15.6,"d":"15.60"},{"$nulls":4},{"v":-7.42,"d":"-7.420"},{"v":-5.76,"d":"-5.760"},-5.358,0,"TAR"]
[12809,346.21441,"C21H30O4","6beta,11alpha-Dihydroxyprogesterone",null,7.902095917938948,null,null,"KEGG",null,null,"C15363",{"$nulls":6},"KDHBHXVDYRGRDL-KDZLLLCRSA-N","CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)C3[C@H](O)C[C@]12C",1.61,1.61,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.006,346.21,2,4,null,-0.3,{"v":-3,"d":"-3.00"},{"v":-5.9,"d":"-5.90"},{"v":-7.4,"d":"-7.40"},null,null,{"v":14.5,"d":"14.50"},{"v":19.2,"d":"19.20"},{"v":19.8,"d":"19.80"},{"$nulls":5},{"v":1.61,"d":"1.610"},{"v":1.61,"d":"1.610"},1.609,0]
[12874,347.28243,"C22H37NO2","[FA (22:4)] N-(7Z,10Z,13Z,16Z-docosatetraenoyl)-ethanolamine",null,6.019903160980099,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty amides",null,null,"LMFA08040028",{"$nulls":5},"JPSYRYJTYYUEET-GJDCDIHCSA-N","CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)NCCO",5.31,5.31,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},16,0,0,0.006,347.2824294,2,2,null,-0.325945856,-2.543597106,{"$nulls":4},15.46345651,16.45422754,{"$nulls":6},5.314,5.314,5.314,0]
[12899,348.14674,"C13H24N4O5S","Ala-Met-Ala-Gly",null,14.713307223981063,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CCSC)C(N[C@@H](C)C(NCC(O)=O)=O)=O)=O",-6.7,-5.48,{"v":1,"d":"1.00"},0.56,10,0,0,0.014,348.15,5,6,null,8.1,{"v":-3.9,"d":"-3.90"},{"v":-4.9,"d":"-4.90"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},{"$nulls":4},{"v":-6.64,"d":"-6.640"},{"v":-6.27,"d":"-6.270"},-5.681,0,"AMAG"]
[12940,348.20893,"C24H28O2","[FA (24:5)] 6,9,12,15,18-Tetracosapentaynoic acid",null,5.666122631777796,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030747",{"$nulls":5},"HNYHXNBZIXQWBA-UHFFFAOYSA-N","CCCCCC#CCC#CCC#CCC#CCC#CCCCCC(=O)O",7.74,7.67,{"v":0,"d":"0.00"},0.14,17,0,0,0.003,348.2089301,1,2,{"$nulls":7},{"v":4.284513485,"d":"4.28"},{"$nulls":7},6.498,4.762,4.235,0]
[12965,348.92629,"C9H11NO3PCl3S","Chlorpyrifos",null,6.462548022561466,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C14322",null,null,"CPD-8963","2921-88-2",34631,null,"SBPBAQFWLVIOKP-UHFFFAOYSA-N","CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl",4.78,4.78,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},6,1,0,{"v":0,"d":"0.000"},348.93,0,1,null,-4.2,{"$nulls":13},{"v":4.78,"d":"4.780"},{"v":4.78,"d":"4.780"},4.784,0]
[13030,350.14376,"C12H22N4O8","Ser-Thr-Gly-Ser",null,22.28924436849026,null,"Peptide(tetra-)","Peptides","Polar peptide",{"$nulls":9},"N[C@@H](CO)C(N[C@@H]([C@H](O)C)C(NCC(N[C@@H](CO)C(O)=O)=O)=O)=O",-9.85,-9.06,{"v":1,"d":"1.00"},0.74,10,0,0,0.023,350.14,8,9,null,7.5,{"v":-2.9,"d":"-2.90"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3,"d":"3.00"},{"v":14,"d":"14.00"},{"v":14.5,"d":"14.50"},{"v":14.8,"d":"14.80"},{"v":15.2,"d":"15.20"},{"v":15.6,"d":"15.60"},null,null,{"v":-9.91,"d":"-9.910"},{"v":-9.33,"d":"-9.330"},-9.024,0,"STGS"]
[13071,350.24571,"C21H34O4","[FA hydroxy(2:0)] 9S,15S-dihydroxy-11-mehylene-5Z,13E-prostadienoic acid",null,6.496946851067177,null,"Lipids: Fatty Acyls","Lipidmaps","Eicosanoids",null,null,"LMFA03010103",{"$nulls":5},"ROZAFJXVUNORLT-SFIVEXQWSA-N","CCCCCC(C=CC1C(C(CC1=C)O)CC=CCCCC(=O)O)O",3.93,3.88,{"v":0,"d":"0.00"},0.11,12,0,0,0.009,350.2457096,3,4,null,-0.860967946,{"v":-1.68540535,"d":"-1.69"},{"$nulls":4},{"v":4.404556055,"d":"4.40"},{"v":17.74675447,"d":"17.75"},{"v":19.22908048,"d":"19.23"},{"$nulls":5},2.805,1.047,0.438,0]
[13094,351.11002,"C12H21N3O7S","Glu-Cys-Thr",null,15.694658333730139,null,"Peptide(tri-)","Peptides","Acidic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CS)C(N[C@@H]([C@H](O)C)C(O)=O)=O)=O",-5.89,-5.7,{"v":1,"d":"1.00"},0.87,10,0,0,{"v":0.02,"d":"0.020"},351.11,7,8,null,8.14,-2.95,-9.63,{"$nulls":3},3.27,3.99,9.97,14.47,{"v":15,"d":"15.00"},15.58,null,null,{"v":-7.14,"d":"-7.140"},{"v":-8.54,"d":"-8.540"},-9.335,0,"ECT"]
[13136,351.24433,"C17H37NO4S","[SP amino,hydroxy,methyl(16:0)] (2R,3R)-2-amino-3-hydroxy-15-methylhexadecane-1-sulfonic acid",null,7.58822467970163,null,"Lipids: Sphingolipids","Lipidmaps","Sphingoid bases",null,null,"LMSP01080041",{"$nulls":5},"XMTQSVIYISYLNK-DLBZAZTESA-N",null,2.64,2.64,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},15,0,0,0.009,351.2443294,3,5,null,9.152819958,-2.989943597,{"$nulls":4},-1.015283189,14.5914263,{"$nulls":6},{"v":2.64,"d":"2.640"},2.633,2.431,0]
[13161,352.13107,"C21H20O5","[Fv hydroxy,dimethyl(4:0/3:1)] 3-Phenyl-1-[(3S,3aS,8aR)-2,3,3a,8a-tetrahydro-3,4-dihydroxy-2,2-dimethylfuro[2,3-b]benzofuran-5-yl]-2-propen-1-one",null,6.937979623518252,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120208",{"$nulls":5},"BIKNREOOENVYGF-ZLMOQVSZSA-N","CC1(C(C2C(O1)OC3=C2C(=C(C=C3)C(=O)C=CC4=CC=CC=C4)O)O)C",4.06,4.06,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,2,0,0.006,352.1310738,2,5,null,-3.485535553,-4.292449472,-5.371880199,-6.067540405,-7.454773286,null,7.900126768,13.50655658,17.38869141,{"$nulls":5},4.057,{"v":3.94,"d":"3.940"},2.966,0]
[13226,352.25146,"C23H33N2O","Isopropamide",null,9.353324643731371,null,null,"KEGG",null,null,"C07055",{"$nulls":3},"7492-32-2",null,null,"JTPUMZTWMWIVPA-UHFFFAOYSA-O","CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C",0.14,0.14,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},8,2,0,0.003,353.26,1,1,1,-3.3,{"$nulls":5},{"v":16.3,"d":"16.30"},{"$nulls":7},{"v":0.14,"d":"0.140"},{"v":0.14,"d":"0.140"},0.138,0]
[13267,353.19909,"C22H27NO3","Spiredine",null,11.319652579585362,null,null,"KEGG",null,null,"C08711",{"$nulls":3},"60062-45-5",null,null,"SMCYLHSXVDDYCA-UXTSAHMASA-N","C[C@@]12CCC[C@]34[C@@H](C5C[C@@H]6C(=C)C[C@@]5(CC(=O)[C@H]13)[C@H]4C6=O)N1CCOC21",2.31,-0.88,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},353.2,0,4,null,7,{"v":-7.3,"d":"-7.30"},{"v":-7.9,"d":"-7.90"},{"v":-9,"d":"-9.00"},null,null,{"v":16.6,"d":"16.60"},{"v":18.6,"d":"18.60"},{"$nulls":6},{"v":0.83,"d":"0.830"},{"v":2.17,"d":"2.170"},2.301,0]
[13292,354.11034,"C20H18O6","[Fv] Castillene C",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12130063",{"$nulls":5},"UJWUVLDBYXPHQN-UHFFFAOYSA-N",{"$nulls":30},0]
[13333,354.18074,"C15H31O7P","1-dodecanoyl-sn-glycerol 3-phosphate",null,7.692758664793539,null,null,"Metacyc",{"$nulls":5},"CPD0-2200",{"$nulls":4},"CCCCCCCCCCCC(=O)OCC(O)COP(O)(O)=O",2.31,1.33,{"v":0,"d":"0.00"},0.99,16,0,1,0.008,354.18,3,5,null,-3.4,{"v":-7,"d":"-7.00"},{"$nulls":4},{"v":1.5,"d":"1.50"},{"v":6.5,"d":"6.50"},{"v":13.7,"d":"13.70"},{"$nulls":5},{"v":0.78,"d":"0.780"},{"v":-0.11,"d":"-0.110"},-1.317,0]
[13397,355.00829,"C7H11N5O8P2","2-Amino-7,8-dihydro-4-hydroxy-6-(diphosphooxymethyl)pteridine",null,22.474641412522086,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Folate biosynthesis","map00790","C04807",null,null,"DIHYDROPTERIN-CH2OH-PP",null,1011,null,"FCQGJGLSOWZZON-UHFFFAOYSA-N","NC1=NC(=O)C2=C(NCC(COP(O)(=O)OP(O)(O)=O)=N2)N1",-3.47,-4.94,0.36,1.63,5,1,2,0.017,355.01,6,11,null,3.2,{"v":1.5,"d":"1.50"},null,{"v":-5.8,"d":"-5.80"},null,null,{"v":2.1,"d":"2.10"},{"v":3.2,"d":"3.20"},{"v":7.3,"d":"7.30"},{"v":8.1,"d":"8.10"},{"$nulls":4},{"v":-7.1,"d":"-7.100"},{"v":-7.91,"d":"-7.910"},{"v":-9.84,"d":"-9.840"},0,null,null,"TBR","Pbcyc","PfApicyc",null,"Yeastcyc",null,"Ecocyc"]
[13422,355.18557,"C15H25N5O5","Ile-His-Ser",null,{"v":23.03353581438046,"d":"23.03"},null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CC1=CNC=N1)C(N[C@@H](CO)C(O)=O)=O)=O",-5.63,-6.31,{"v":2,"d":"2.00"},{"v":0.7,"d":"0.70"},10,1,0,0.017,355.19,6,7,null,8.21,6.53,-2.86,{"$nulls":3},3.13,13.07,14.61,15.15,{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-6.4,"d":"-6.40"},-5.55,-5.352,0,"IHS"]
[13463,356.16237,"C21H24O5","[Fv Trihydroxy(3:0)] 2',4',5''-Trihydroxy-3',6'',6''-trimetylpyrano[2'',3'':6',5']dihydrochalcone",null,6.8506416413207285,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120498",{"$nulls":5},"BAHXHQFEFUBNER-INIZCTEOSA-N","CC1=C(C(=C2C(=C1O)CC(C(O2)(C)C)O)C(=O)CCC3=CC=CC=C3)O",4.32,4.32,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,2,0,0.008,356.1623739,3,5,null,-3.330467873,-4.252862813,-4.941088366,-7.019343522,-7.843527122,null,7.824259167,11.36320198,13.90365983,17.33513357,{"$nulls":4},4.313,4.177,{"v":3.15,"d":"3.150"},0]
[13488,356.21989,"C19H32O6","[FA methyl(18:3)] methyl 13,16-dihydroperoxy-9Z,11E,14E-octadecatrienoate",null,6.097140276090055,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01040046",{"$nulls":5},"VLSAMZWSXZHGGX-QWMFKHGWSA-N","CCC(/C=C/C(/C=C/C=C\\CCCCCCCC(=O)OC)OO)OO",{"v":4.8,"d":"4.80"},{"v":4.8,"d":"4.80"},{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},16,0,0,0.006,356.2198888,2,5,null,-4.236773179,-4.24482296,-4.801396485,-5.398584909,-7.034330705,null,11.4021234,12.00438376,{"$nulls":6},4.799,4.799,4.797,0]
[13553,357.18999,"C16H27N3O6","Glu-Ile-Pro",null,{"v":12.321051034843094,"d":"12.32"},null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H]([C@@H](C)CC)C(N1[C@@H](CCC1)C(O)=O)=O)=O",{"v":-3.5,"d":"-3.50"},-3.38,{"v":1,"d":"1.00"},0.75,9,0,0,0.011,357.19,4,7,null,8.15,-3.21,-4.78,{"$nulls":3},3.45,4.06,14.96,{"v":18.9,"d":"18.90"},{"$nulls":4},-4.68,-6.25,-7.104,0,"EIP"]
[13594,358.12639,"C16H22O9","10-Deoxygeniposidic acid",null,9.304230065491492,null,"Biosynthesis of Secondary Metabolites","KEGG","Indole and ipecac alkaloid biosynthesis","map00901","C11672",{"$nulls":6},"HOKQPTUPMSNUAF-OGJQONSISA-N","CC1=CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(O)=O",-1.31,-1.38,{"v":0,"d":"0.00"},0.14,4,0,0,0.014,358.13,5,9,null,-3,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},{"v":-4.1,"d":"-4.10"},null,{"v":4.3,"d":"4.30"},{"v":12.2,"d":"12.20"},{"v":13.2,"d":"13.20"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"$nulls":3},{"v":-2.54,"d":"-2.540"},{"v":-4.28,"d":"-4.280"},-4.815,0]
[13619,358.18523,"C15H26N4O6","Lys-Asp-Pro",null,27.928202644675736,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"NCCCC[C@H](N)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(O)=O",-8.22,-8.44,{"v":2,"d":"2.00"},0.98,10,0,0,0.014,358.19,5,8,null,10.2,{"v":8.1,"d":"8.10"},{"$nulls":4},{"v":3.1,"d":"3.10"},{"v":3.9,"d":"3.90"},{"v":14.9,"d":"14.90"},{"v":18,"d":"18.00"},{"$nulls":4},{"v":-8.23,"d":"-8.230"},{"v":-8.29,"d":"-8.290"},-9.129,0,"KDP"]
[13660,358.27192,"C20H38O5","[FA dimethoxy,hydroxy(18:0)] 9,10-dimethoxy-13-hydroxy-11-octadecenoic acid",null,6.10282122579386,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01080004",{"$nulls":5},"NOFLXSQXUWLFHC-FOCLMDBBSA-N","CCCCCC(/C=C/C(C(CCCCCCCC(=O)O)OC)OC)O",4.53,{"v":4.5,"d":"4.50"},{"v":0,"d":"0.00"},0.07,17,0,0,0.006,358.2719243,2,5,null,-2.847239005,-3.854472315,-4.499928354,{"$nulls":3},4.615325353,14.88925696,{"$nulls":6},3.597,{"v":1.82,"d":"1.820"},1.061,0]
[13695,359.15935,"C17H21N5O4","Phe-Gly-His",null,21.02236001016429,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N[C@@H](CC1=CNC=N1)C(O)=O",-4.04,-5.42,{"v":2,"d":"2.00"},0.64,9,2,0,0.014,359.16,5,6,null,7.7,{"v":6.5,"d":"6.50"},{"v":-4.7,"d":"-4.70"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":13.1,"d":"13.10"},{"v":14.9,"d":"14.90"},{"v":15.7,"d":"15.70"},{"$nulls":4},{"v":-4.9,"d":"-4.900"},{"v":-4.04,"d":"-4.040"},-4.455,0,"FGH"]
[13749,{"v":360.1209,"d":"360.12090"},"C19H20O7","[Fv Trihydroxy,dimethoxy,methyl(9:1/9:1)] 5,7,3'-Trihydroxy-4',5'-dimethoxy-6,8-di-C-methylflavanone",null,7.130739784416019,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140458",{"$nulls":5},"KBHNNERSMMYNCG-UHFFFAOYSA-N","CC1=C(C2=C(C(=C1O)C)OC(CC2=O)C3=CC(=C(C(=C3)OC)OC)O)O",3.55,3.55,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,2,0,0.008,360.120903,3,7,null,-4.437688317,-4.455913515,-4.972626493,-5.170407602,-5.499179797,null,8.005143616,9.531236742,11.32662499,15.54727296,{"$nulls":4},3.545,{"v":3.45,"d":"3.450"},2.433,0]
[13790,360.1645,"C14H24N4O7","Glu-Val-Gly-Gly",null,15.525212979595821,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](C(C)C)C(NCC(NCC(O)=O)=O)=O)=O",-6.34,-6.11,{"v":1,"d":"1.00"},{"v":0.9,"d":"0.90"},11,0,0,0.017,360.16,6,8,null,8.1,{"v":-3.7,"d":"-3.70"},{"$nulls":4},{"v":3.1,"d":"3.10"},{"v":4.1,"d":"4.10"},{"v":14.5,"d":"14.50"},{"v":15,"d":"15.00"},{"v":15.5,"d":"15.50"},{"$nulls":3},{"v":-7.57,"d":"-7.570"},{"v":-8.79,"d":"-8.790"},-9.498,0,"EVGG"]
[13815,360.21007,"C22H29FO3","9-Fluoro-2alpha-methylpregn-4-ene-3,11,20-trione",null,6.948344742518742,null,null,"KEGG",null,null,"C15271",{"$nulls":6},"CCIHHCZWSDAQGO-ROXMKHFISA-N","C[C@@H]1C[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC(=O)[C@]23F)=CC1=O",3.99,3.99,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},360.21,0,3,null,-5.2,{"v":-7.3,"d":"-7.30"},{"v":-8.3,"d":"-8.30"},{"$nulls":3},{"v":17.7,"d":"17.70"},{"v":18.4,"d":"18.40"},{"v":19.6,"d":"19.60"},{"$nulls":5},{"v":3.99,"d":"3.990"},{"v":3.99,"d":"3.990"},{"v":3.99,"d":"3.990"},0]
[13840,{"v":361.0717,"d":"361.07170"},"C18H16NO5Cl","Fenoxaprop ethyl",null,6.4674543224655485,null,null,"KEGG",null,null,"C11024",{"$nulls":3},"66441-23-4",null,null,"PQKBPHSEKWERTG-UHFFFAOYSA-N","CCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1",4.5,4.5,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},7,3,0,{"v":0,"d":"0.000"},361.07,0,3,null,-2.9,{"v":-4.9,"d":"-4.90"},{"v":-7.5,"d":"-7.50"},{"$nulls":11},{"v":4.5,"d":"4.500"},{"v":4.5,"d":"4.500"},{"v":4.5,"d":"4.500"},0]
[13881,{"v":362.049,"d":"362.04900"},"C15H8F6N2O2","NS 1619",null,6.942255377909059,null,null,"KEGG",null,null,"C13833",{"$nulls":3},"153587-01-0",null,null,"YLFMCMWKHSDUCT-UHFFFAOYSA-N","Oc1ccc(cc1N1C(=O)Nc2cc(ccc12)C(F)(F)F)C(F)(F)F",4.3,4.3,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,3,0,0.006,362.05,2,2,null,-6.2,{"v":-6.6,"d":"-6.60"},{"$nulls":4},{"v":8.3,"d":"8.30"},{"v":12.6,"d":"12.60"},{"$nulls":6},{"v":4.3,"d":"4.300"},{"v":4.25,"d":"4.250"},3.542,0]
[13946,362.20932,"C21H30O5","Humulone",null,6.840670221356325,null,null,"KEGG_Metacyc","humulone biosynthesis __ bitter acids biosynthesis",null,"C10695",null,null,"CPD-7106","23510-81-8",null,null,"VMSLCPKYRPDHLN-OAQYLSRUSA-N","CC(C)CC(=O)C1=C(O)C(CC=C(C)C)=C(O)[C@](O)(CC=C(C)C)C1=O",3.6,3.59,{"v":0,"d":"0.00"},0.01,7,0,0,0.008,362.21,3,5,null,-4.2,{"v":-6.8,"d":"-6.80"},{"v":-7,"d":"-7.00"},{"v":-8.7,"d":"-8.70"},null,null,{"v":5.3,"d":"5.30"},{"v":10.9,"d":"10.90"},{"v":12.9,"d":"12.90"},{"$nulls":5},{"v":3.21,"d":"3.210"},{"v":1.55,"d":"1.550"},0.306,0]
[13959,362.22572,"C22H31FO3","2alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate",null,6.685062744535577,null,null,"KEGG",null,null,"C15408",{"$nulls":6},"DKDMFHJMQAAUII-UNIYACPOSA-N","CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](F)C[C@]4(C)[C@H]3CC[C@]12C",4.53,4.53,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},362.23,0,2,null,-5.7,{"v":-7.1,"d":"-7.10"},{"$nulls":4},{"v":16.7,"d":"16.70"},{"$nulls":7},{"v":4.53,"d":"4.530"},{"v":4.53,"d":"4.530"},4.527,0]
[14011,363.25621,"C25H33NO","1'H-5alpha-Androst-2-eno[3,2-b]indol-17beta-ol",null,8.395335856955388,null,null,"KEGG",null,null,"C15128",{"$nulls":6},"XAPHYNIJAGNNNA-YFTOQCAPSA-N","C[C@]12CC[C@H]3[C@@H](CC[C@H]4Cc5nc6ccccc6c5C[C@]34C)[C@@H]1CC[C@@H]2O",5.05,3.86,0.95,{"v":0,"d":"0.00"},0,1,0,0.003,362.25,1,2,null,4.8,{"v":-0.9,"d":"-0.90"},{"$nulls":4},{"v":19.4,"d":"19.40"},{"$nulls":7},{"v":4.98,"d":"4.980"},{"v":5.05,"d":"5.050"},5.051,0]
[14036,364.14166,"C13H24N4O6S","Met-Gln-Ser",null,15.731065441163194,null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"CSCC[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(O)=O",-7.14,-6.57,{"v":1,"d":"1.00"},{"v":0.6,"d":"0.60"},12,0,0,0.016,364.14,6,7,null,8.1,{"v":-1,"d":"-1.00"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":14.5,"d":"14.50"},{"v":15,"d":"15.00"},{"v":15.5,"d":"15.50"},{"v":16.1,"d":"16.10"},{"$nulls":3},{"v":-7.13,"d":"-7.130"},{"v":-7.05,"d":"-7.050"},-6.769,0,"MQS"]
[14077,364.26136,"C22H36O4","[FA oxo,hydroxy,dimethyl(2:0)] 9-oxo-15R-hydroxy-16,16-dimethyl-5Z,13E-prostadienoic acid",null,6.204716754495798,null,"Lipids: Fatty Acyls","Lipidmaps","Eicosanoids",null,null,"LMFA03010062",{"$nulls":5},"LLVVDFDWPQHXBA-QEJIITRLSA-N","CCCCC(C)(C)C(C=CC1CCC(=O)C1CC=CCCCC(=O)O)O",5.12,5.06,{"v":0,"d":"0.00"},0.14,12,0,0,0.005,364.2613596,2,4,null,-1.105209172,-7.428072094,{"$nulls":4},4.30336071,18.87195317,19.80984769,{"$nulls":5},{"v":3.9,"d":"3.900"},2.161,{"v":1.62,"d":"1.620"},0]
[14142,366.16517,"C15H22N6O5","His-Gly-Gly-Pro",null,27.7177380474864,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC1=CNC=N1)C(NCC(NCC(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-7.43,-7.81,{"v":2,"d":"2.00"},0.55,8,1,0,0.014,366.17,5,7,null,7.6,{"v":6.1,"d":"6.10"},{"v":-4.3,"d":"-4.30"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":13.1,"d":"13.10"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"$nulls":4},{"v":-7.98,"d":"-7.980"},{"v":-7.28,"d":"-7.280"},-7.026,0,"HGGP"]
[14183,367.09752,"C21H18NO3Cl","MK-129",null,6.603858639087896,null,null,"KEGG",null,null,"C11034",{"$nulls":6},"ZHKWNOGSHWXSDY-UHFFFAOYSA-N","Clc1ccc(COc2ccc(cc2)N2C(=O)C3=C(CCCC3)C2=O)cc1",4.63,4.63,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,2,0,{"v":0,"d":"0.000"},367.1,0,3,null,0.9,{"v":-3.4,"d":"-3.40"},{"v":-5,"d":"-5.00"},{"$nulls":11},{"v":4.63,"d":"4.630"},{"v":4.63,"d":"4.630"},4.633,0]
[14208,{"v":368.0257,"d":"368.02570"},"C10H13N2O11P","Orotidine 5'-phosphate",null,15.839463443988015,"Trypanocyc_TBR","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism","map00240","C01103",null,"HMDB00218","OROTIDINE-5-PHOSPHATE","2149-82-8",7788,3507,"KYOBSHFOBAOFBF-XVFCMESISA-N","O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C(=O)NC(=O)C=C1C(O)=O",-2.91,-5.66,{"v":0,"d":"0.00"},{"v":1.8,"d":"1.80"},5,1,1,0.016,368.03,6,10,null,-3.7,{"v":-3.8,"d":"-3.80"},{"v":-4.3,"d":"-4.30"},{"$nulls":3},{"v":1.2,"d":"1.20"},{"v":2.9,"d":"2.90"},{"v":6.4,"d":"6.40"},{"v":9.7,"d":"9.70"},{"v":12.6,"d":"12.60"},{"v":14.1,"d":"14.10"},null,null,{"v":-7.92,"d":"-7.920"},{"v":-9.84,"d":"-9.840"},-11.085,0,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc","Leishcyc","Yeastcyc","Humancyc","Ecocyc"]
[14273,368.32905,"C23H44O3","[FA oxo(23:0)] 3-oxo-tricosanoic acid",null,5.4898351987555145,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060146",{"$nulls":5},"RZIUVAXYOUCFAV-UHFFFAOYSA-N","CCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)O",{"v":8.7,"d":"8.70"},8.65,{"v":0,"d":"0.00"},{"v":0.1,"d":"0.10"},21,0,0,0.003,368.3290453,1,3,null,-7.537532993,{"$nulls":5},4.44210839,15.05395059,{"$nulls":6},7.608,5.846,5.211,0]
[14296,369.15762,"C21H23NO5","(+/-)-Homochelidonine",null,10.520568092666812,null,null,"KEGG",null,null,"C12257",{"$nulls":3},"476-33-5",null,null,"MADYLZJCRKUBIK-RYGJVYDSSA-N","COc1ccc2[C@H]3[C@@H](O)Cc4cc5OCOc5cc4[C@H]3N(C)Cc2c1OC",2.12,-0.14,0.99,{"v":0,"d":"0.00"},2,2,0,0.003,369.16,1,6,null,5.8,{"v":-3,"d":"-3.00"},{"v":-4.9,"d":"-4.90"},{"v":-5.4,"d":"-5.40"},{"v":-5.8,"d":"-5.80"},null,{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":1.65,"d":"1.650"},{"v":2.11,"d":"2.110"},2.116,0]
[14338,370.14164,"C21H22O6","[Fv Trihydroxy,methoxy(9:1)] 5,3',4'-Trihydroxy-7-methoxy-8-C-prenylflavanone",null,6.827818288983962,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140579",{"$nulls":5},"QTHZKQQTHZVUHQ-UHFFFAOYSA-N","CC(=CCC1=C(C=C(C2=C1OC(CC2=O)C3=CC(=C(C=C3)O)O)O)OC)C",4.41,4.41,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,2,0,0.008,370.1416384,3,6,null,-4.514258905,{"v":-4.611602405,"d":"-4.61"},{"v":-5.24025431,"d":"-5.24"},{"v":-6.290525252,"d":"-6.29"},{"v":-6.303322034,"d":"-6.30"},null,{"v":8.934531328,"d":"8.93"},{"v":9.53772929,"d":"9.54"},{"v":12.66296238,"d":"12.66"},{"v":15.50215563,"d":"15.50"},{"$nulls":4},4.406,4.394,4.012,0]
[14363,370.23285,"C16H30N6O4","Val-Pro-Arg",null,23.960027414688547,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(O)=O",-3.58,-6.69,{"v":2,"d":"2.00"},0.55,9,0,0,0.014,370.23,5,8,null,11.3,{"v":8.2,"d":"8.20"},{"v":-2.9,"d":"-2.90"},{"v":-3.8,"d":"-3.80"},null,null,{"v":3.4,"d":"3.40"},{"v":15.4,"d":"15.40"},{"$nulls":6},{"v":-6.09,"d":"-6.090"},{"v":-4.42,"d":"-4.420"},-3.615,0,"VPR"]
[14404,371.21687,"C16H29N5O5","Lys-Gln-Pro",null,28.84628675398607,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"NCCCC[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(O)=O",-7.46,-9.04,{"v":2,"d":"2.00"},0.57,11,0,0,0.013,371.22,5,7,null,10.2,{"v":8.1,"d":"8.10"},{"v":-1,"d":"-1.00"},{"v":-3.7,"d":"-3.70"},null,null,{"v":3.4,"d":"3.40"},{"v":15,"d":"15.00"},{"v":16.1,"d":"16.10"},{"$nulls":5},{"v":-9.61,"d":"-9.610"},{"v":-9.12,"d":"-9.120"},-7.459,0,"KQP"]
[14469,{"v":372.2485,"d":"372.24850"},"C16H32N6O4","Val-Val-Arg",null,21.787529030751045,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"CC(C)[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O",-2.96,-6.09,{"v":2,"d":"2.00"},{"v":0.5,"d":"0.50"},11,0,0,0.016,372.25,6,8,null,11.3,{"v":8.2,"d":"8.20"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":14.9,"d":"14.90"},{"v":15.6,"d":"15.60"},{"$nulls":5},{"v":-5.48,"d":"-5.480"},{"v":-3.81,"d":"-3.810"},-3.001,0,"VVR"]
[14510,{"v":373.1009,"d":"373.10090"},"C15H19NO10","DIMBOA-glucoside",null,9.525592924620117,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Benzoxazinone biosynthesis","map00402","C04831",null,null,"24-ETC-14-BENZOXAZIN-GLUCOSIDE","18607-79-9",914,null,"WTGXAWKVZMQEDA-XGHDNVSXSA-N","COc1ccc2N(O)C(=O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc2c1",-1.83,-1.83,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,1,0,0.013,373.1,5,10,null,-3,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4.1,"d":"-4.10"},null,{"v":7.9,"d":"7.90"},{"v":12.2,"d":"12.20"},{"v":13.2,"d":"13.20"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"$nulls":3},{"v":-1.83,"d":"-1.830"},{"v":-1.96,"d":"-1.960"},{"v":-2.98,"d":"-2.980"},0]
[14535,373.22129,"C17H31N3O6","Glu-Ile-Leu",null,{"v":10.932863637481365,"d":"10.93"},null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H]([C@@H](C)CC)C(N[C@@H](CC(C)C)C(O)=O)=O)=O",-2.45,-2.37,{"v":1,"d":"1.00"},0.63,12,0,0,0.013,373.22,5,7,null,8.15,-3.24,{"v":-4.8,"d":"-4.80"},{"$nulls":3},3.58,4.18,14.93,15.81,{"$nulls":4},-3.56,{"v":-5.2,"d":"-5.20"},-6.118,0,"EIL"]
[14577,374.13655,"C20H22O7","Kievitone hydrate",null,7.3307734380361715,null,null,"KEGG_Metacyc",null,null,"C02549",null,null,"CPD-34","62682-11-5",6136,null,"QISUKJAAXYVLMA-UHFFFAOYSA-N","CC(C)(O)CCc1c(O)cc(O)c2C(=O)C(COc12)c1ccc(O)cc1O",3.09,3.09,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,2,0,0.013,374.14,5,7,null,-2.6,-4.5,-4.9,-6,-6.1,null,7.5,8.8,10.6,11.2,15.4,17.5,null,null,{"v":3.08,"d":"3.080"},{"v":2.84,"d":"2.840"},1.238,0]
[14600,374.16239,"C15H26N4O5S","Ala-Met-Gly-Pro",null,14.364549266182015,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CCSC)C(NCC(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-6.44,-5.22,{"v":1,"d":"1.00"},0.57,9,0,0,0.011,374.16,4,6,null,8.1,{"v":-3.8,"d":"-3.80"},{"v":-4.5,"d":"-4.50"},{"v":-5.8,"d":"-5.80"},null,null,{"v":3.4,"d":"3.40"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"$nulls":5},{"v":-6.39,"d":"-6.390"},{"v":-6.01,"d":"-6.010"},-5.409,0,"AMGP"]
[14665,{"v":374.2821,"d":"374.28210"},"C24H38O3","[ST Hydrox] 3beta-Hydroxy-5beta-chol-6-en-24-oic Acid",null,6.704104295469934,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010203",{"$nulls":5},"AZFLHSKQKSZOET-WFVDQZAMSA-N","CC(CCC(=O)O)C1CCC2C1(CCC3C2C=CC4C3(CCC(C4)O)C)C",4.66,4.64,{"v":0,"d":"0.00"},0.05,4,0,0,0.005,374.2820951,2,3,null,-1.319114471,{"$nulls":5},4.811891212,18.38291232,{"$nulls":6},3.892,2.118,1.217,0]
[14706,375.16416,"C15H25N3O8","Glu-Glu-Val",null,{"v":13.277348950300716,"d":"13.28"},null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CCC(O)=O)C(N[C@@H](C(C)C)C(O)=O)=O)=O",-4.54,-4.66,{"v":1,"d":"1.00"},1.09,12,0,0,0.016,375.16,6,9,null,8.15,-3.64,{"$nulls":4},3.24,3.82,4.37,14.66,15.53,{"$nulls":3},-7.37,-10.49,-11.687,0,"EEV"]
[14731,375.31373,"C24H41NO2","[FA (20:4/20:4)] N-(2,2-dimethy-5Z,8Z,11Z,14Z-eicosatetraenoyl)-ethanolamine",null,5.858441505856062,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty amides",null,null,"LMFA08040017",{"$nulls":3},339225,null,"GATFOXMZJHQECQ-GKFVBPDJSA-N","CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(C)(C)C(=O)NCCO",6.41,6.41,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},16,0,0,0.005,375.3137296,2,2,null,0.134199603,-2.543609659,{"$nulls":4},15.43292657,16.35495755,{"$nulls":6},6.413,6.413,6.413,0]
[14756,376.15941,"C14H24N4O8","Ala-Thr-Ala-Asp",null,17.679207807240058,null,"Peptide(tetra-)","Peptides","Acidic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H]([C@H](O)C)C(N[C@@H](C)C(N[C@@H](CC(O)=O)C(O)=O)=O)=O)=O",-7.49,-7.07,{"v":1,"d":"1.00"},0.77,10,0,0,0.019,376.16,7,9,null,8.1,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":3.1,"d":"3.10"},{"v":4.9,"d":"4.90"},{"v":14.1,"d":"14.10"},{"v":14.6,"d":"14.60"},{"v":15,"d":"15.00"},{"v":15.6,"d":"15.60"},null,null,{"v":-9.01,"d":"-9.010"},{"v":-10.15,"d":"-10.150"},-10.464,0,"ATAD"]
[14797,376.22497,"C22H32O5","[FA trihydroxy(22:0/6:0)] 4S,10,17S-trihydroxy-docosa-5E,7E,9E,12E,14E,19Z-hexaenoic acid",null,6.555091218542634,null,"Lipids: Fatty Acyls","Lipidmaps","Docosanoids",null,null,"LMFA04000008",{"$nulls":5},"YXVFDLSSKZHBRJ-VVUSKFIPSA-N","CC/C=C\\C[C@@H](C/C=C/C=C/C/C(=C/C=C/C=C/[C@H](CCC(=O)O)O)/O)O",3.31,3.28,{"v":0,"d":"0.00"},0.07,14,0,0,0.011,376.2249741,4,5,null,-1.314404841,{"v":-2.857631865,"d":"-2.86"},{"v":-5.007384366,"d":"-5.01"},{"$nulls":3},{"v":4.614299024,"d":"4.61"},{"v":9.95065021,"d":"9.95"},{"v":14.91977366,"d":"14.92"},{"v":18.39368009,"d":"18.39"},{"$nulls":4},{"v":2.37,"d":"2.370"},0.593,-0.211,0]
[14862,377.20968,"C15H31N5O4S","Lys-Lys-Cys",null,54.57604752457617,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(O)=O",-6.43,-11.23,{"v":3,"d":"3.00"},0.52,14,0,0,0.019,377.21,7,7,null,10.6,{"v":10.2,"d":"10.20"},{"v":8.1,"d":"8.10"},{"v":-9.6,"d":"-9.60"},null,null,{"v":3.5,"d":"3.50"},{"v":9.7,"d":"9.70"},{"v":15.1,"d":"15.10"},{"v":16,"d":"16.00"},{"$nulls":4},{"v":-11.65,"d":"-11.650"},{"v":-9.87,"d":"-9.870"},-7.564,0,"KKC"]
[14875,378.10316,"C13H22N4O5S2","Cys-Cys-Gly-Pro",null,16.03213151993645,null,"Peptide(tetra-)","Peptides","Polar peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H](CS)C(NCC(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-6.67,-5.75,{"v":1,"d":"1.00"},0.55,8,0,0,0.016,378.1,6,6,null,7.8,{"v":-9.6,"d":"-9.60"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":9.7,"d":"9.70"},{"v":10.3,"d":"10.30"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"$nulls":3},{"v":-6.65,"d":"-6.650"},{"v":-6.32,"d":"-6.320"},-6.024,0,"CCGP"]
[14927,{"v":378.2195,"d":"378.21950"},"C25H30O3","17beta-Hydroxyestr-4-en-3-one benzoate",null,6.460114271476126,null,null,"KEGG",null,null,"C15171",{"$nulls":6},"NZGKYNGOBSDZNY-YNFNDHOQSA-N","C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1",5.56,5.56,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,1,0,{"v":0,"d":"0.000"},378.22,0,2,null,-4.7,{"v":-6.9,"d":"-6.90"},{"$nulls":4},{"v":19.3,"d":"19.30"},{"$nulls":7},{"v":5.56,"d":"5.560"},{"v":5.56,"d":"5.560"},5.561,0]
[14992,379.91767,"C14H8O4Cl4","6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E- trienoate",null,6.894255008592584,null,"Xenobiotics Biodegradation and Metabolism","KEGG","1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane (DDT) degradation","map00351","C06645",{"$nulls":6},"UTGDEXKGRFRGPM-HFACTSAFSA-N","OC(=O)C(\\O)=C(Cl)\\C=C\\C(=O)C(=C(Cl)Cl)c1ccc(Cl)cc1",4.32,3.53,{"v":0,"d":"0.00"},0.84,5,1,0,0.005,379.92,2,4,null,-7,{"v":-7.6,"d":"-7.60"},{"$nulls":4},{"v":2.8,"d":"2.80"},{"v":9.5,"d":"9.50"},{"$nulls":6},{"v":1.66,"d":"1.660"},{"v":0.82,"d":"0.820"},0.659,0]
[14993,379.99096,"C8H14O13P2","[GP (2:0)] 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)",null,5.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoglycerophosphates",null,null,"LMGP05010000",{"$nulls":36},0]
[15058,380.29266,"C23H40O4","MG(20:3(11Z,14Z,17Z)/0:0/0:0)",null,5.842522047083927,null,"Lipids: Glycerolipids","HMDB","Monoradylglycerols",{"$nulls":3},"HMDB11575",{"$nulls":4},"IKBDZTUBAQMHJD-RDNZRLETSA-N","CCC=CCC=CCC=CCCCCCCCCCC(=O)OC[C@@H](O)CO",5.77,5.77,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},19,0,0,0.005,380.29,2,3,null,-3,{"v":-3.4,"d":"-3.40"},{"v":-7,"d":"-7.00"},{"$nulls":3},{"v":13.6,"d":"13.60"},{"v":15.6,"d":"15.60"},{"$nulls":6},{"v":5.78,"d":"5.780"},{"v":5.78,"d":"5.780"},5.775,0]
[15083,381.16079,"C22H24N3OCl","Azelastine",null,9.715876540917474,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07768",{"$nulls":3},"58581-89-8",2950,1202,"MBUVEWMHONZEQD-UHFFFAOYSA-N","CN1CCCC(CC1)N1N=C(Cc2ccc(Cl)cc2)c2ccccc2C1=O",4.04,0.55,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},3,3,0,{"v":0,"d":"0.000"},381.16,0,3,null,8.9,{"v":0.4,"d":"0.40"},{"$nulls":12},{"v":0.91,"d":"0.910"},{"v":2.56,"d":"2.560"},3.798,0]
[15124,382.13103,"C15H28O7P2","[PR] Nerolidyl pyrophosphate",null,9.545407217763346,null,"Lipids: Prenols","KEGG_Metacyc_Lipidmaps_HMDB","Isoprenoids","map00900","C06111","LMPR0103010003","HMDB05812","CPD-461","16751-02-3",null,null,"SDXCRASCLFBFND-SDNWHVSQSA-N","CC(C)=CCC\\C(C)=C\\CCC(C)(OP(O)(=O)OP(O)(O)=O)C=C",3.76,1.58,{"v":0,"d":"0.00"},1.67,11,0,2,0.008,382.13,3,5,{"$nulls":7},{"v":1.7,"d":"1.70"},{"v":3.2,"d":"3.20"},{"v":7.4,"d":"7.40"},{"$nulls":5},{"v":-0.67,"d":"-0.670"},{"v":-1.28,"d":"-1.280"},-2.532,0]
[15189,382.36716,"C22H46N4O","Pithecolobine",null,36.00070414926496,null,null,"KEGG",null,null,"C10611",{"$nulls":3},"22368-82-7",null,null,"QEGMJRQKNQFEEZ-UHFFFAOYSA-N","CCCCCCCCCC1CC(=O)NCCCNCCCCNCCCN1",2.79,-6.87,{"v":3,"d":"3.00"},{"v":0,"d":"0.00"},8,0,0,{"v":0.01,"d":"0.010"},382.37,4,4,null,10.7,{"v":9.5,"d":"9.50"},{"v":7.5,"d":"7.50"},{"v":-0.8,"d":"-0.80"},null,null,{"v":15.1,"d":"15.10"},{"$nulls":7},{"v":-5.58,"d":"-5.580"},{"v":-2.57,"d":"-2.570"},0.486,0]
[15216,383.14276,"C14H25NO11","1-D-myo-inosityl-2-acetamido-2-deoxy-alpha-D-glucopyranoside",null,13.69692669204704,"Trypanocyc",null,"Metacyc",{"$nulls":5},"CPD1G-1",{"$nulls":3},"MRKTUVZZZRUSQR-DNSWDBFXSA-N","CC(=O)NC1C(O)C(O)C(CO)OC1OC1C(O)C(O)C(O)C(O)C1O",-6.37,-5.84,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,0.023,383.14,9,11,null,-3,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},null,{"v":12.2,"d":"12.20"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.7,"d":"13.70"},{"v":14.1,"d":"14.10"},{"v":14.5,"d":"14.50"},{"v":14.9,"d":"14.90"},{"v":15.5,"d":"15.50"},{"v":-5.84,"d":"-5.840"},{"v":-5.84,"d":"-5.840"},-5.841,0,null,null,"Trypanocyc"]
[15254,384.12091,"C21H20O7","Anthocyanin 3'-O-beta-D-glucoside",null,9.72116398414305,null,null,"KEGG",null,null,"C15550",{"$nulls":6},"MEQJMMBFNYEOGP-GQUPQBGVSA-N","OC[C@H]1O[C@@H](Oc2cc3ccccc3[o+]c2-c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O",1.09,1.08,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},4,3,0,{"v":0.01,"d":"0.010"},385.13,4,6,1,-3,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4.3,"d":"-4.30"},{"v":1,"d":"1.00"},{"v":12.2,"d":"12.20"},{"v":13.2,"d":"13.20"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"$nulls":4},{"v":1.09,"d":"1.090"},{"v":1.09,"d":"1.090"},1.085,0]
[15279,384.23006,"C24H32O4","[ST Hydroxy,oxo(3:0)] 12alpha-Hydroxy-3-oxochola-1,4,6-trien-24-oic Acid",null,6.977472729443625,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010393",{"$nulls":5},"QYQCKFVENAKYDR-QUPGBHKMSA-N","CC(CCC(=O)O)C1CCC2C1(C(CC3C2C=CC4=CC(=O)C=CC34C)O)C",3.59,3.56,{"v":0,"d":"0.00"},0.06,4,0,0,0.005,384.2300595,2,4,null,-0.320836461,{"v":-5.002107519,"d":"-5.00"},{"$nulls":4},{"v":4.670614719,"d":"4.67"},{"$nulls":7},{"v":2.7,"d":"2.700"},0.923,0.123,0]
[15320,384.33922,"C27H44O","5Alpha-cholesta-8-en-3-one",null,6.065173975914148,null,null,"HMDB",{"$nulls":4},"HMDB12178",{"$nulls":4},"RZSXSHNNQBIPTL-HJWVNVQISA-N","CC(C)CCCC(C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)CC1CC3",7.28,7.28,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},5,0,0,{"v":0,"d":"0.000"},384.34,0,1,null,-7.4,{"$nulls":5},{"v":20,"d":"20.00"},{"$nulls":7},{"v":7.28,"d":"7.280"},{"v":7.28,"d":"7.280"},7.277,0]
[15385,386.18015,"C16H26N4O7","Glu-Ala-Ala-Pro",null,14.701841292363218,null,"Peptide(tetra-)","Peptides","Acidic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](C)C(N[C@@H](C)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-5.49,-5.33,{"v":1,"d":"1.00"},0.78,9,0,0,0.013,386.18,5,8,null,8.1,{"v":-3.8,"d":"-3.80"},{"v":-4.5,"d":"-4.50"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":4.1,"d":"4.10"},{"v":14.5,"d":"14.50"},{"v":15.3,"d":"15.30"},{"$nulls":4},{"v":-6.7,"d":"-6.700"},{"v":-8.18,"d":"-8.180"},-8.974,0,"EAAP"]
[15410,386.24571,"C24H34O4","[ST Diox] 3,12-Dioxo-5beta-chol-6-en-24-oic Acid",null,6.772754416497797,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010351",{"$nulls":5},"QYRFTAHJXQIHPE-ZEZONBOOSA-N","CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2C=CC4C3(CCC(=O)C4)C)C",{"v":4.2,"d":"4.20"},4.17,{"v":0,"d":"0.00"},0.08,4,0,0,0.003,386.2457096,1,4,null,-7.116919843,-7.728422815,{"$nulls":4},4.57570521,19.61105036,{"$nulls":6},3.228,1.454,0.723,0]
[15451,387.03073,"C12H13N5O6S2","Thifensulfuron methyl",null,7.467096109089366,null,null,"KEGG",null,null,"C10957",{"$nulls":3},"79277-27-3",null,null,"AHTPATJNIAFOLR-UHFFFAOYSA-N","COC(=O)c1sccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1",2.02,1.98,0.08,0.01,5,2,0,0.005,387.03,2,8,null,2.5,{"v":-4.2,"d":"-4.20"},{"v":-7.2,"d":"-7.20"},{"$nulls":3},{"v":5.7,"d":"5.70"},{"v":9.2,"d":"9.20"},{"$nulls":6},{"v":1.82,"d":"1.820"},{"v":1.03,"d":"1.030"},0.753,0]
[15476,387.21983,"C26H29NO2","alpha-Hydroxytamoxifen",{"$nulls":3},"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - cytochrome P450","map00982","C16544",{"$nulls":3},"97151-02-5",null,null,"BPHFBQJMFWCHGH-QPLCGJKRSA-N",{"$nulls":30},0]
[15516,388.16344,"C20H24N2O6","Nisoldipine",null,10.957224346117863,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07699",{"$nulls":3},"63675-72-9",null,1551,"VKQFCGNPDRICFG-UHFFFAOYSA-N","COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OCC(C)C",3.06,1.25,1.99,{"v":1,"d":"1.00"},8,1,0,0.003,388.16,1,5,1,5.3,{"$nulls":4},{"v":1,"d":"1.00"},{"$nulls":8},{"v":2.84,"d":"2.840"},{"v":3.06,"d":"3.060"},{"v":3.06,"d":"3.060"},0]
[15581,388.26136,"C24H36O4","[ST Diox] 7,12-Dioxo-5alpha-cholan-24-oic Acid",null,6.632688922760113,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010141",{"$nulls":5},"WHQYZHCEDYYAAN-RHOMOTLWSA-N","CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCCC4)C)C",4.82,4.76,{"v":0,"d":"0.00"},0.12,4,0,0,0.003,388.2613596,1,4,null,-7.155434742,-7.762451445,{"$nulls":4},4.348291549,19.38035713,{"$nulls":6},3.639,1.891,{"v":1.32,"d":"1.320"},0]
[15606,388.29775,"C25H40O3","[ST (2:0)] (5Z,7E)-(1S,3R)-21-nor-20-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol",null,6.686145365320065,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020026",{"$nulls":5},"QWGDZWGWMIPRQO-CFNSAOOPSA-N","CC(C)CCCOC1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C",4.21,4.21,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},6,0,0,0.005,388.2977451,2,3,null,-2.759661472,-3.021709304,-4.148431171,{"$nulls":3},14.39287359,15.28874776,{"$nulls":6},4.206,4.206,4.206,0]
[15647,389.19105,"C15H27N5O7","Ala-Val-Asn-Ser",null,17.579481555780795,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](C(C)C)C(N[C@@H](CC(N)=O)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-8.63,-7.35,{"v":1,"d":"1.00"},0.71,11,0,0,0.018,389.19,7,8,null,8.1,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":3.1,"d":"3.10"},{"v":14.3,"d":"14.30"},{"v":14.8,"d":"14.80"},{"v":15.2,"d":"15.20"},{"v":15.5,"d":"15.50"},{"v":16,"d":"16.00"},null,null,{"v":-8.6,"d":"-8.600"},{"v":-8.02,"d":"-8.020"},-7.374,0,"AVNS"]
[15672,389.32938,"C25H43NO2","[FA (3:2/20:4)] N-(2-isopropyl-5Z,8Z,11Z,14Z-eicosatetraenoyl)-ethanolamine",null,5.805320230081328,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty amides",null,null,"LMFA08040019",{"$nulls":3},219442,null,"HRUFJXCYLZUGDU-GKFVBPDJSA-N","CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(C(C)C)C(=O)NCCO",6.59,6.59,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},17,0,0,0.005,389.3293796,2,2,null,0.260113116,-2.543603541,{"$nulls":4},15.45515398,16.40758145,{"$nulls":6},6.588,6.588,6.588,0]
[15737,390.19369,"C16H30N4O5S","Ile-Val-Cys-Gly",null,12.744713839242573,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](C(C)C)C(N[C@@H](CS)C(NCC(O)=O)=O)=O)=O",-5.26,-3.94,{"v":1,"d":"1.00"},0.62,11,0,0,0.015,390.19,6,6,null,8.2,{"v":-3.2,"d":"-3.20"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":10,"d":"10.00"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":15.9,"d":"15.90"},{"$nulls":3},{"v":-5.2,"d":"-5.200"},{"v":-4.78,"d":"-4.780"},-4.122,0,"IVCG"]
[15778,390.27701,"C24H38O4","[ST Hydroxy,ox] 6alpha-Hydroxy-3-oxo-5beta-cholan-24-oic Acid",null,6.887415471220174,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010158",{"$nulls":5},"IJKCGHHONSZERK-MOSSOHAFSA-N","CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(=O)C4)C)O)C",3.92,{"v":3.9,"d":"3.90"},{"v":0,"d":"0.00"},0.05,4,0,0,0.005,390.2770097,2,4,null,-2.839361007,-7.354524468,{"$nulls":4},4.791042803,14.90691188,18.67543274,{"$nulls":5},3.135,{"v":1.36,"d":"1.360"},0.474,0]
[15813,390.27701,"C24H38O4","[ST hydrox] 3beta,19-Dihydroxychol-5-en-24-oic Acid",null,7.0487108385993285,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010404",{"$nulls":5},"DRRSNCIMGYJXBW-PABOKLNHSA-N","CC(CCC(=O)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)CO)C",3.34,3.32,{"v":0,"d":"0.00"},0.04,5,0,0,0.008,390.2770097,3,4,null,-0.849360434,{"v":-1.542022857,"d":"-1.54"},{"$nulls":4},{"v":4.831011819,"d":"4.83"},{"v":18.20417441,"d":"18.20"},{"v":19.12631278,"d":"19.13"},{"$nulls":5},2.583,0.811,-0.104,0]
[15843,391.16846,"C26H21N3O","Linopirdine",null,10.222305759200712,null,"Xenobiotics Drugs etc","KEGG",null,null,"C13780",{"$nulls":3},"105431-72-9",null,null,"YEJCDKJIEMIWRQ-UHFFFAOYSA-N","O=C1N(c2ccccc2C1(Cc1ccncc1)Cc1ccncc1)c1ccccc1",4.41,2.63,1.93,{"v":0,"d":"0.00"},5,4,0,{"v":0,"d":"0.000"},391.17,0,3,null,5.4,{"v":4.7,"d":"4.70"},{"v":-4.7,"d":"-4.70"},{"$nulls":11},{"v":4.18,"d":"4.180"},{"v":4.41,"d":"4.410"},4.414,0]
[15908,392.19071,"C15H28N4O8","Ala-Thr-Thr-Thr",null,18.743351567009725,null,"Peptide(tetra-)","Peptides","Polar peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H]([C@H](O)C)C(N[C@@H]([C@H](O)C)C(N[C@@H]([C@H](O)C)C(O)=O)=O)=O)=O",-8.85,-7.58,{"v":1,"d":"1.00"},0.67,10,0,0,{"v":0.02,"d":"0.020"},392.19,8,9,null,8.1,{"v":-2.9,"d":"-2.90"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":14.1,"d":"14.10"},{"v":14.5,"d":"14.50"},{"v":14.9,"d":"14.90"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},null,null,{"v":-8.82,"d":"-8.820"},{"v":-8.29,"d":"-8.290"},-7.657,0,"ATTT"]
[15933,392.19876,"C25H28O4","[Fv hydroxy(9:1/9:1)] 5,7-Dihydroxy-6,8-di-C-prenylflavanone",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140177",{"$nulls":5},"UXCSTUMJYCXTOV-UHFFFAOYSA-N",{"$nulls":30},0]
[15974,392.29266,"C24H40O4","[ST hydrox] 3beta,4beta-Dihydroxy-5beta-cholan-24-oic Acid",null,6.932525925438456,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010023",{"$nulls":5},"LKUNZSUKADSCME-IJJHXVMPSA-N","CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4O)O)C)C",4.03,{"v":4,"d":"4.00"},{"v":0,"d":"0.00"},0.05,4,0,0,0.008,392.2926598,3,4,null,-3.148811248,-3.258907757,{"$nulls":4},4.791042802,13.7549223,15.22921035,{"$nulls":5},3.239,1.464,0.578,0]
[15999,392.29266,"C24H40O4","[ST hydrox] 11beta,12beta-Dihydroxy-5beta-cholan-24-oic Acid",null,6.894494476648313,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010386",{"$nulls":5},"ASBYOUYQSVMWJM-WLRTZTAHSA-N","CC(CCC(=O)O)C1CCC2C1(C(C(C3C2CCC4C3(CCCC4)C)O)O)C",4.18,4.14,{"v":0,"d":"0.00"},0.09,4,0,0,0.008,392.2926598,3,4,null,-3.271005937,{"v":-3.347390706,"d":"-3.35"},{"$nulls":4},{"v":4.52771322,"d":"4.53"},{"v":13.52335969,"d":"13.52"},{"v":14.96602495,"d":"14.97"},{"$nulls":5},3.166,1.395,0.698,0]
[16040,{"v":393.3988,"d":"393.39880"},"C27H39D7O","[ST] cholest-5-en-3beta-ol(d7)",null,6.134446829924445,null,"Lipids: Sterol lipids","Lipidmaps","Sterols",null,null,"LMST01010093",{"$nulls":5},"HVYWMOMLDIMFJA-IFAPJKRJSA-N","CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C",7.11,7.11,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},5,0,0,0.003,386.3548661,1,1,null,-1.39724377,{"$nulls":5},18.20428951,{"$nulls":7},7.113,7.113,7.113,0]
[16077,394.18523,"C18H26N4O6","Ala-Ala-Ala-Tyr",null,13.588182750772766,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](C)C(N[C@@H](C)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-5.41,-4.2,{"v":1,"d":"1.00"},0.54,9,1,0,0.015,394.19,6,7,null,8.1,{"v":-4.4,"d":"-4.40"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":9.5,"d":"9.50"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.8,"d":"15.80"},{"$nulls":3},{"v":-5.35,"d":"-5.350"},{"v":-5,"d":"-5.000"},-4.529,0,"AAAY"]
[16129,395.26717,"C22H37NO5","[FA hydroxy,oxo(2:0)] N-(11R,15S-dihydroxy-9-oxo-5Z,13E-prostadienoyl)-ethanolamine",null,6.84830115125882,null,"Lipids: Fatty Acyls","Lipidmaps","Eicosanoids",null,null,"LMFA03010151",{"$nulls":5},"GKKWUSPPIQURFM-IGDGGSTLSA-N","CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)NCCO)O)O",1.95,1.95,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},14,0,0,{"v":0.01,"d":"0.010"},395.2671733,4,5,null,-0.316841834,-1.648153481,-2.543597106,-2.934980978,-7.477394464,null,14.5789051,15.33269161,15.84684203,17.38997043,17.68057225,{"$nulls":3},1.952,1.952,1.952,0]
[16170,396.21212,"C17H28N6O5","Leu-Gln-His",null,21.721644479053502,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O",-5.36,-6.42,{"v":2,"d":"2.00"},0.62,12,1,0,0.015,396.21,6,7,null,8.1,{"v":6.5,"d":"6.50"},{"v":-1,"d":"-1.00"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":13.1,"d":"13.10"},{"v":14.8,"d":"14.80"},{"v":15.7,"d":"15.70"},{"$nulls":4},{"v":-6.23,"d":"-6.230"},{"v":-5.31,"d":"-5.310"},-5.472,0,"LQH"]
[16195,396.33922,"C28H44O","5-Dehydroepisterol",null,6.210983714151313,"TBR","Lipid Metabolism","KEGG_Metacyc_HMDB","Biosynthesis of steroids","map00100","C15780",null,"HMDB06848","CPD-700",{"$nulls":3},"ZEPNVCGPJXYABB-LSYBVYQNSA-N","C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",6.65,6.65,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},5,0,0,0.003,396.34,1,1,null,-1.4,{"$nulls":5},{"v":18.3,"d":"18.30"},{"$nulls":7},{"v":6.65,"d":"6.650"},{"v":6.65,"d":"6.650"},6.647,0,null,"Central","TBR"]
[16260,398.12601,"C16H22N4O6S","Cys-Gly-Gly-Tyr",null,14.995273689815656,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CS)C(NCC(NCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-6.31,-5.34,{"v":1,"d":"1.00"},0.61,10,1,0,0.018,398.13,7,7,null,7.8,{"v":-6,"d":"-6.00"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":9.4,"d":"9.40"},{"v":10.1,"d":"10.10"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.8,"d":"15.80"},null,null,{"v":-6.3,"d":"-6.300"},{"v":-5.89,"d":"-5.890"},-5.638,0,"CGGY"]
[16301,398.31848,"C27H42O2","[ST (4:0/2:0)] (5Z,7E,23E)-(3S)-9,10-seco-5,7,10(19),23-cholestatetraene-3,25-diol",null,6.470484787206898,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020156",{"$nulls":5},"WNZXIAXNWJEHST-XKKRBPCKSA-N","CC(CC=CC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C",5.45,5.45,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},5,0,0,0.005,398.3184806,2,2,null,-1.129616967,-1.771124509,{"$nulls":4},17.78131598,18.38434137,{"$nulls":6},5.448,5.448,5.448,0]
[16326,398.35487,"C28H46O","[ST methyl(3:0)] (6E)-(3S)-6-methyl-9,10-seco-5(10),6,8-cholestatrien-3-ol",null,6.024689233813159,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020333",{"$nulls":5},"LSMNSOVKLBDZMU-DUVJLZCRSA-N","CC1=C(CC(CC1)O)C(=CC2=CCCC3(C2CCC3C(C)CCCC(C)C)C)C",7.31,7.31,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},7,0,0,0.003,398.3548661,1,1,null,-1.36247426,{"$nulls":5},18.28378084,{"$nulls":7},7.311,7.311,7.311,0]
[16367,{"v":399.2257,"d":"399.22570"},"C20H33NO7","Candoxatrilat",null,7.061222840931017,null,null,"KEGG",null,null,"C11721",{"$nulls":3},"123898-42-0",3354,null,"ACZWIDANLCXHBM-SKBLSWPDSA-N","COCCOCC(CC1(CCCC1)C(=O)NC1CCC(CC1)C(O)=O)C(O)=O",1.87,1.75,0.01,0.27,11,0,0,0.008,399.23,3,7,null,1.3,{"v":-3.8,"d":"-3.80"},{"v":-4.5,"d":"-4.50"},{"$nulls":3},{"v":4.1,"d":"4.10"},{"v":4.7,"d":"4.70"},{"v":15.4,"d":"15.40"},{"$nulls":5},{"v":-0.42,"d":"-0.420"},{"v":-3.92,"d":"-3.920"},-5.122,0]
[16414,400.22497,"C24H32O5","[ST Hydroxy,dioxo(2:0)] 7alpha-Hydroxy-3,12-dioxochola-1,4-dien-24-oic Acid",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010391",{"$nulls":5},"QTUNPULUQOEUGW-DCKHNJRBSA-N",{"$nulls":30},0]
[16456,400.33413,"C27H44O2","[ST (2:0)] (8S,9R)-9,10-seco-1,3,5(10)-cholestatriene-3,9-diol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020242",{"$nulls":3},603453,null,"RAIDHOLJIAWOMY-DKQGWWAXSA-N",{"$nulls":30},0]
[16497,401.05607,"C14H16N5O5ClS","Triasulfuron",null,6,null,null,"KEGG",null,null,"C10961",{"$nulls":3},"82097-50-5",null,null,"XOPFESVZMSQIKC-UHFFFAOYSA-N","COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1",2.55,2.25,0.08,0.54,6,2,0,0.005,401.06,2,8,null,2.4,{"v":-4.2,"d":"-4.20"},{"v":-5,"d":"-5.00"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":15.1,"d":"15.10"},{"$nulls":6},{"v":1.52,"d":"1.520"},{"v":1.49,"d":"1.490"},1.485,0]
[16522,401.23867,"C16H31N7O5","Ile-Arg-Asn",null,{"v":21,"d":"21.00"},null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CCCN=C(N)N)C(N[C@@H](CC(N)=O)C(O)=O)=O)=O",-6.14,-8.57,{"v":2,"d":"2.00"},0.67,13,0,0,0.017,401.24,7,9,null,10.83,8.18,-2.94,{"$nulls":3},3.19,14.84,15.71,{"$nulls":5},-8.63,-6.97,-6.184,0,"IRN"]
[16587,402.22268,"C16H30N6O6","Ile-Arg-Asp",null,{"v":21,"d":"21.00"},null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CCCN=C(N)N)C(N[C@@H](CC(O)=O)C(O)=O)=O)=O",-8.57,-7.83,{"v":2,"d":"2.00"},0.76,13,0,0,0.017,402.22,7,10,null,10.83,8.18,-2.94,{"$nulls":3},3.08,4.86,15.34,{"$nulls":5},{"v":-8.5,"d":"-8.50"},-8.59,-8.797,0,"IRD"]
[16588,402.22671,"C21H30N4O4","Trp-Val-Val",null,10,null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"CC(C)[C@@H](C(O)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](N)CC1=CNC2=CC=CC=C12",-1.76,-1.29,{"v":1,"d":"1.00"},0.36,9,2,0,0.012,402.23,5,5,null,7.7,{"v":-3.3,"d":"-3.30"},{"v":-5,"d":"-5.00"},{"$nulls":3},{"v":3.8,"d":"3.80"},{"v":15,"d":"15.00"},{"v":15.7,"d":"15.70"},{"v":16.3,"d":"16.30"},{"$nulls":4},{"v":-1.75,"d":"-1.750"},{"v":-1.73,"d":"-1.730"},-1.656,0,"WVV"]
[16653,402.34978,"C27H46O2","20&alpha;-hydroxy-cholesterol",null,5.5,null,null,"Metacyc",{"$nulls":5},"2-HYDROXY-CHOLESTEROL",{"$nulls":4},"CC(C)CCCC(C)(O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C",5.34,5.8,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},5,0,0,0.005,402.35,2,2,null,-0.3,{"v":-1.4,"d":"-1.40"},{"$nulls":4},{"v":18.2,"d":"18.20"},{"$nulls":7},{"v":5.8,"d":"5.800"},{"v":5.8,"d":"5.800"},5.798,0]
[16678,403.17031,"C15H25N5O8","tetrahydrobiopterin-glucoside",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD490-7",{"$nulls":3},"SWJBYJXTNZNTIR-MRGAAEDTSA-N","CC(OC1OC(CO)C(O)C(O)C1O)C(O)C1CNC2=C(N1)C(=O)N=C(N)N2",-4.04,-6.26,1.53,{"v":0,"d":"0.00"},5,1,0,0.022,403.17,9,13,null,{"v":5.4,"d":"5.40"},{"v":3.6,"d":"3.60"},{"v":-1.7,"d":"-1.70"},{"v":-3.4,"d":"-3.40"},{"v":-3.6,"d":"-3.60"},null,{"v":10,"d":"10.00"},{"v":12.2,"d":"12.20"},{"v":13.1,"d":"13.10"},{"v":13.7,"d":"13.70"},{"v":14.8,"d":"14.80"},{"$nulls":3},-4.67,-4.44,-4.475,0]
[16718,404.11073,"C20H20O9","[Fv] Chalconaringenin 2'-xyloside",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120249",{"$nulls":5},"YFTPPEJHVJJJMC-QHZVWEBBSA-N",{"$nulls":30},0]
[16783,404.20934,"C17H32N4O5S","Cys-Ile-Gly-Ile",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H]([C@@H](C)CC)C(NCC(N[C@@H]([C@@H](C)CC)C(O)=O)=O)=O)=O",-4.29,-3.37,{"v":1,"d":"1.00"},0.52,12,0,0,0.015,404.21,6,6,null,7.78,-3.85,-9.63,{"$nulls":3},3.46,9.97,14.76,15.28,15.94,{"$nulls":3},-4.27,-3.96,{"v":-3.64,"d":"-3.640"},0,"CIGI"]
[16824,{"v":404.3443,"d":"404.34430"},"C30H44","[PR] 4,4'-Diapo-zeta-carotene",null,5,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR01070142",{"$nulls":5},"JJMKRPXUHIPSAW-ZOKJSSERSA-N",{"$nulls":30},0]
[16849,405.1682,"C15H27N5O6S","Ala-Met-Gln-Gly",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CCSC)C(N[C@@H](CCC(N)=O)C(NCC(O)=O)=O)=O)=O",-7.88,-6.66,{"v":1,"d":"1.00"},0.57,13,0,0,0.015,405.17,6,7,null,8.1,{"v":-1,"d":"-1.00"},{"$nulls":4},{"v":3.4,"d":"3.40"},{"v":14.5,"d":"14.50"},{"v":15,"d":"15.00"},{"v":15.4,"d":"15.40"},{"v":15.9,"d":"15.90"},{"$nulls":3},{"v":-7.83,"d":"-7.830"},{"v":-7.44,"d":"-7.440"},-6.842,0,"AMQG"]
[16890,{"v":406.09,"d":"406.09000"},"C19H18O10","Lancerin",{"$nulls":4},"KEGG",null,null,"C10075",{"$nulls":3},"81991-99-3",null,null,"JUZGXATTXYZBGK-HBVDJMOISA-N","OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2C(=O)c3cc(O)ccc3Oc12",-0.06,-0.06,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,3,0,0.017,406.09,7,9,null,-3,{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4.3,"d":"-4.30"},null,{"v":6.8,"d":"6.80"},{"v":9.1,"d":"9.10"},{"v":10.5,"d":"10.50"},{"v":12.6,"d":"12.60"},{"v":13.5,"d":"13.50"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},null,{"v":-0.08,"d":"-0.080"},{"v":-0.74,"d":"-0.740"},-2.172,0]
[16915,406.16998,"C15H26N4O9","Ala-Thr-Thr-Asp",null,15,null,"Peptide(tetra-)","Peptides","Acidic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H]([C@H](O)C)C(N[C@@H]([C@H](O)C)C(N[C@@H](CC(O)=O)C(O)=O)=O)=O)=O",-8.13,-7.7,{"v":1,"d":"1.00"},0.78,11,0,0,{"v":0.02,"d":"0.020"},406.17,8,10,null,8.1,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":3.1,"d":"3.10"},{"v":4.9,"d":"4.90"},{"v":14.1,"d":"14.10"},{"v":14.6,"d":"14.60"},{"v":15,"d":"15.00"},{"v":15.5,"d":"15.50"},null,null,{"v":-9.65,"d":"-9.650"},{"v":-10.79,"d":"-10.790"},-11.096,0,"ATTD"]
[16980,406.22162,"C20H30N4O5","Ile-Gln-Phe",null,{"v":10,"d":"10.00"},null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CCC(N)=O)C(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O)=O",-3.74,-3.12,{"v":1,"d":"1.00"},0.52,12,1,0,0.012,406.22,5,6,null,8.21,-0.96,-3.55,{"$nulls":3},3.47,14.86,15.59,16.12,{"$nulls":4},-3.73,-3.67,-3.391,0,"IQF"]
[17015,406.27192,"C24H38O5","[ST Trihydrox] 3alpha,7alpha,12alpha-Trihydroxy-5alpha-chol-22-en-24-oic acid",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010307",{"$nulls":5},"HPSPHNNWIOQCEQ-CYKYKOPASA-N",{"$nulls":30},0]
[17045,407.14747,"C14H25N5O7S","Ala-Thr-Asn-Cys",null,16,null,"Peptide(tetra-)","Peptides","Polar peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H]([C@H](O)C)C(N[C@@H](CC(N)=O)C(N[C@@H](CS)C(O)=O)=O)=O)=O",-8.99,-7.74,{"v":1,"d":"1.00"},0.68,11,0,0,{"v":0.02,"d":"0.020"},407.15,8,8,null,8.1,{"v":-2.9,"d":"-2.90"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":10.1,"d":"10.10"},{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":15.1,"d":"15.10"},{"v":15.7,"d":"15.70"},null,null,{"v":-8.96,"d":"-8.960"},{"v":-8.43,"d":"-8.430"},{"v":-7.83,"d":"-7.830"},0,"ATNC"]
[17070,407.26717,"C23H37NO5","Cammaconine",{"$nulls":4},"KEGG",null,null,"C08666",{"$nulls":3},"32152-70-8",null,null,"WCEASIFXIDFWHE-JPAZAREGSA-N","CCN1C[C@]2(CO)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)C5[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)C14",-0.91,-4.41,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},4,0,0,0.007,407.27,3,6,null,9.8,{"v":-2.8,"d":"-2.80"},{"v":-3,"d":"-3.00"},{"v":-3.2,"d":"-3.20"},{"v":-4,"d":"-4.00"},null,{"v":13.9,"d":"13.90"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"$nulls":5},{"v":-4.36,"d":"-4.360"},{"v":-3.32,"d":"-3.320"},-1.813,0]
[17111,408.16787,"C15H28N4O7S","Met-Thr-Thr-Gly",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCSC)C(N[C@@H]([C@H](O)C)C(N[C@@H]([C@H](O)C)C(NCC(O)=O)=O)=O)=O",-8.14,-6.86,{"v":1,"d":"1.00"},0.66,12,0,0,0.017,408.17,7,8,null,8.1,{"v":-2.9,"d":"-2.90"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":14,"d":"14.00"},{"v":14.5,"d":"14.50"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":15.9,"d":"15.90"},null,null,{"v":-8.1,"d":"-8.100"},{"v":-7.6,"d":"-7.600"},-6.946,0,"MTTG"]
[17176,408.28757,"C24H40O5","3alpha,7alpha,12beta-Trihydroxy-5beta-cholanate",null,5.5,null,null,"KEGG_Metacyc",null,null,"C04661",null,null,"CPD-1085",null,1700,null,"BHQCQFFYRZLCQQ-IDIMTOGTSA-N","C[C@@H](CCC(O)=O)[C@H]1CC[C@H]2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C",2.48,2.44,{"v":0,"d":"0.00"},{"v":0.1,"d":"0.10"},4,0,0,{"v":0.01,"d":"0.010"},408.29,4,5,null,-0.2,{"v":-0.7,"d":"-0.70"},{"v":-1.5,"d":"-1.50"},{"$nulls":3},{"v":4.5,"d":"4.50"},{"v":18.3,"d":"18.30"},{"$nulls":6},{"v":1.42,"d":"1.420"},{"v":-0.35,"d":"-0.350"},-1.005,0]
[17217,408.28757,"C24H40O5","[ST Trihydrox] 3beta,7alpha,12beta-Trihydroxy-5alpha-cholan-24-oic Acid",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010095",{"$nulls":5},"BHQCQFFYRZLCQQ-HZYSRDACSA-N",{"$nulls":30},0]
[17242,408.28757,"C24H40O5","[ST Trihydrox] 3alpha,12alpha,15beta-Trihydroxy-5beta-cholan-24-oic Acid",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010300",{"$nulls":5},"HLPQPLQCKVJLJF-GXOHHMKPSA-N",{"$nulls":30},0]
[17267,408.39673,"C27H52O2","[FA methyl(26:0)] 2-methyl-2-hexacosenoic acid",null,5,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020264",{"$nulls":5},"NCBYNTHKMJPLDB-OCEACIFDSA-N",{"$nulls":30},0]
[17313,410.12938,"C14H26N4O6S2","Ala-Met-Cys-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CCSC)C(N[C@@H](CS)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-7.22,-5.98,{"v":1,"d":"1.00"},0.63,12,0,0,0.017,410.13,7,7,null,8.1,{"v":-2.9,"d":"-2.90"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":10,"d":"10.00"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":15.8,"d":"15.80"},null,null,{"v":-7.18,"d":"-7.180"},{"v":-6.73,"d":"-6.730"},-6.153,0,"AMCS"]
[17372,{"v":410.2821,"d":"410.28210"},"C27H38O3","[ST (2:0/2:0/2:0)] (5Z,7E)-(1S,3R,20S)-25,26-epoxy-9,10-seco-5,7,10(19)-cholestatrien-23-yne-1,3-diol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020095",{"$nulls":5},"RPCZXHGKTBPWFO-NSODRMRESA-N",{"$nulls":30},0]
[17397,410.39125,"C30H50","Fernene",null,5.5,null,null,"KEGG",null,null,"C08625",{"$nulls":3},"1615-99-2",null,null,"ZHDRLFGZQZCZKX-BQOUFORSSA-N","CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3CC[C@H]4C(C)(C)CCC[C@]4(C)C3=CC[C@@]21C",8.62,8.62,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},410.39,0,0,{"$nulls":15},{"v":8.62,"d":"8.620"},{"v":8.62,"d":"8.620"},8.621,0]
[17438,412.09088,"C13H24N4O5S3","Cys-Met-Cys-Gly",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H](CCSC)C(N[C@@H](CS)C(NCC(O)=O)=O)=O)=O",-6.31,-5.38,{"v":1,"d":"1.00"},0.57,12,0,0,0.017,412.09,7,6,null,7.8,{"v":-9.6,"d":"-9.60"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":9.7,"d":"9.70"},{"v":10.3,"d":"10.30"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":15.8,"d":"15.80"},null,null,{"v":-6.3,"d":"-6.300"},{"v":-5.94,"d":"-5.940"},-5.646,0,"CMCG"]
[17503,412.33413,"C28H44O2","[ST methyl(4:0/2:0)] (5Z,7E,22E)-(3S,25R)-26-methyl-9,10-seco-5,7,10(19),22-cholestatetraene-3,25-diol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020317",{"$nulls":5},"SDNPMPPOEBUGME-AVDHBQPESA-N",{"$nulls":30},0]
[17544,{"v":412.4069,"d":"412.40690"},"C30H52","[PR methyl,methyl(5:0/5:0/19:0)] 2,6,10,14,18-pentamethyl-13E-(3-methyl-pent-4-enylidene)-nonadeca-2,6E,10E-triene",null,5,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0106010007",{"$nulls":5},"BNYPZWFLESHHNE-VZKDKEEGSA-N",{"$nulls":30},0]
[17569,413.32938,"C27H43NO2","[ST (2:0/2:0)] (25R)-22,26-iminocholesta-5,22(N)-dien-3beta,16beta-diol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Sterols",null,null,"LMST01150011",{"$nulls":5},"JMSRDKIFVZVAMX-FZHOSMKISA-N",{"$nulls":30},0]
[17594,414.16854,"C16H26N6O5S","Ala-Met-Gly-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CCSC)C(NCC(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-5.95,-7.1,{"v":2,"d":"2.00"},0.68,12,1,0,0.014,414.17,6,7,null,8.1,{"v":6.5,"d":"6.50"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":13.1,"d":"13.10"},{"v":14.5,"d":"14.50"},{"v":15,"d":"15.00"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-6.88,"d":"-6.880"},{"v":-5.9,"d":"-5.900"},-6.031,0,"AMGH"]
[17634,414.28422,"C20H38N4O5","Ala-Ile-Ile-Val",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H]([C@@H](C)CC)C(N[C@@H]([C@@H](C)CC)C(N[C@@H](C(C)C)C(O)=O)=O)=O)=O",-3.02,{"v":-1.9,"d":"-1.90"},{"v":1,"d":"1.00"},0.43,12,0,0,0.012,414.28,5,6,null,8.09,-2.81,-3.83,{"$nulls":3},3.63,14.83,15.45,16.07,{"$nulls":4},-2.96,-2.74,{"v":-2.21,"d":"-2.210"},0,"AIIV"]
[17699,415.15255,"C16H25N5O6S","Glu-His-Met",null,{"v":21,"d":"21.00"},null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC1=CNC=N1)C(N[C@@H](CCSC)C(O)=O)=O)=O",{"v":-6.8,"d":"-6.80"},-5.89,{"v":2,"d":"2.00"},0.98,13,1,0,0.014,415.15,6,8,null,8.16,6.52,{"$nulls":4},3.21,3.83,13.08,{"v":14.7,"d":"14.70"},15.58,{"$nulls":3},-7.11,-7.77,-8.488,0,"EHM"]
[17740,415.34503,"C27H45NO2","[ST (2:0)] (22S,25S)-22,26-epiminocholest-5-ene-3beta,16alpha-diol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Sterols",null,null,"LMST01150010",{"$nulls":5},"IRRHFODGOMSPEE-INDKGMDPSA-N",{"$nulls":30},0]
[17765,416.18082,"C19H24N6O5","Phe-Asn-His",null,21,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O",-4.92,-6.3,{"v":2,"d":"2.00"},0.64,11,2,0,0.014,416.18,6,7,null,7.7,{"v":6.5,"d":"6.50"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":13.1,"d":"13.10"},{"v":14.7,"d":"14.70"},{"v":15.4,"d":"15.40"},{"v":16,"d":"16.00"},{"$nulls":3},{"v":-5.78,"d":"-5.780"},{"v":-4.92,"d":"-4.920"},-5.335,0,"FNH"]
[17790,416.2271,"C18H32N4O7","Ile-Leu-Asp-Gly",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CC(C)C)C(N[C@@H](CC(O)=O)C(NCC(O)=O)=O)=O)=O",-4.14,-4.51,{"v":1,"d":"1.00"},1.02,13,0,0,0.014,416.23,6,8,null,8.2,{"$nulls":5},{"v":3.1,"d":"3.10"},{"v":3.9,"d":"3.90"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.8,"d":"15.80"},{"$nulls":3},{"v":-7.21,"d":"-7.210"},{"v":-8.29,"d":"-8.290"},{"v":-7.92,"d":"-7.920"},0,"ILDG"]
[17831,416.32905,"C27H44O3","[ST (3:0)] (7E)-(3S,6S)-6-hydroperoxy-9,10-seco-4,7,10(19)-cholestatrien-3-ol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020253",{"$nulls":5},"OKWXSBKIQMWBRN-HLSOVJLGSA-N",{"$nulls":30},0]
[17896,417.18596,"C16H27N5O8","Glu-Val-Asn-Gly",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](C(C)C)C(N[C@@H](CC(N)=O)C(NCC(O)=O)=O)=O)=O",-7.21,-6.98,{"v":1,"d":"1.00"},0.89,13,0,0,0.017,417.19,7,9,null,8.1,{"$nulls":5},{"v":3.1,"d":"3.10"},{"v":4.1,"d":"4.10"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":15.9,"d":"15.90"},null,null,{"v":-8.44,"d":"-8.440"},{"v":-9.67,"d":"-9.670"},-10.378,0,"EVNG"]
[17931,417.32429,"C26H43NO3","[ST (3:0)] (5Z,7E)-(1S,3R)-23-aza-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020070",{"$nulls":5},"KJDVMNDTGSVQOU-ZPURXJTESA-N",{"$nulls":30},0]
[17961,418.14164,"C25H22O6","[Fv] Calomelanol A",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120527",{"$nulls":5},"NJBYGZXCUVMTGT-UHFFFAOYSA-N",{"$nulls":30},0]
[17986,418.20636,"C17H30N4O8","Ala-Leu-Thr-Asp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CC(C)C)C(N[C@@H]([C@H](O)C)C(N[C@@H](CC(O)=O)C(O)=O)=O)=O)=O",-6.13,-5.73,{"v":1,"d":"1.00"},0.72,12,0,0,0.017,418.21,7,9,null,8.1,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":4.9,"d":"4.90"},{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":15.8,"d":"15.80"},null,null,{"v":-7.65,"d":"-7.650"},{"v":-8.89,"d":"-8.890"},-9.211,0,"ALTD"]
[18027,418.24841,"C21H39O6P","CPA(18:1(9Z)/0:0)",null,6,null,null,"HMDB",{"$nulls":4},"HMDB07006",{"$nulls":4},"ZUUIRLHAEZAVCP-KTKRTIGZSA-N","CCCCCCCCC=CCCCCCCCC(=O)OCC1COP(O)(=O)O1",6.38,4.79,{"v":0,"d":"0.00"},0.98,18,0,1,0.002,418.25,1,3,null,-7,{"$nulls":5},{"v":1.8,"d":"1.80"},{"$nulls":7},{"v":4.03,"d":"4.030"},{"v":4.01,"d":"4.010"},4.006,0]
[18092,419.03208,"C12H19N3O7Cl2S","S-(2,2-Dichloro-1-hydroxy)ethyl glutathione",{"$nulls":3},"Xenobiotics Biodegradation and Metabolism","KEGG","Metabolism of xenobiotics by cytochrome P450","map00980","C14861",{"$nulls":6},"RULDRNMMLPUXQI-LBHDVABESA-N","N[C@@H](CCC(=O)N[C@@H](CSC(O)C(Cl)Cl)C(=O)NCC(O)=O)C(O)=O",-4.05,-4.16,{"v":1,"d":"1.00"},1.34,12,0,0,0.014,419.03,6,8,null,9.3,{"v":-1.2,"d":"-1.20"},{"v":-4,"d":"-4.00"},{"$nulls":3},{"v":1.8,"d":"1.80"},{"v":3.7,"d":"3.70"},{"v":12.2,"d":"12.20"},{"v":13.8,"d":"13.80"},{"v":14.6,"d":"14.60"},{"$nulls":3},{"v":-5.72,"d":"-5.720"},{"v":-7.25,"d":"-7.250"},-7.635,0]
[18117,419.19509,"C15H29N7O5S","Met-Asn-Arg",null,21,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"CSCC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O",-5.53,-8.64,{"v":2,"d":"2.00"},0.56,14,0,0,0.017,419.2,7,9,null,11.3,{"v":8.1,"d":"8.10"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":14.6,"d":"14.60"},{"v":15.3,"d":"15.30"},{"v":16,"d":"16.00"},{"$nulls":4},{"v":-7.98,"d":"-7.980"},{"v":-6.3,"d":"-6.300"},-5.561,0,"MNR"]
[18158,420.14203,"C21H24O9","[Fv] Confusoside",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120446",{"$nulls":5},"BIZAJDCIOZNYLQ-UHFFFAOYSA-N",{"$nulls":30},0]
[18195,420.18313,"C20H28N4O4S","Leu-Trp-Cys",null,10,null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"CC(C)C[C@H](N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CS)C(O)=O",-2.48,-1.86,{"v":1,"d":"1.00"},0.48,10,2,0,0.014,420.18,6,5,null,8.1,{"v":-3.7,"d":"-3.70"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":10.1,"d":"10.10"},{"v":15,"d":"15.00"},{"v":15.8,"d":"15.80"},{"v":16.4,"d":"16.40"},{"$nulls":3},{"v":-2.46,"d":"-2.460"},{"v":-2.41,"d":"-2.410"},-2.189,0,"LWC"]
[18223,420.22335,"C18H28N8O4","Lys-His-His",null,21,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"NCCCC[C@H](N)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O",-7.34,-11.26,{"v":4,"d":"4.00"},0.72,13,2,0,0.017,420.22,7,8,null,10.2,{"v":8.2,"d":"8.20"},{"v":6.8,"d":"6.80"},{"v":6.2,"d":"6.20"},null,null,{"v":3.1,"d":"3.10"},{"v":12.8,"d":"12.80"},{"v":13.4,"d":"13.40"},{"v":15.3,"d":"15.30"},{"$nulls":4},{"v":-11.18,"d":"-11.180"},{"v":-8.72,"d":"-8.720"},-7.345,0,"KHH"]
[18288,421.23252,"C20H31N5O5","Ala-Lys-Phe-Gly",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CCCCN)C(N[C@@H](CC1=CC=CC=C1)C(NCC(O)=O)=O)=O)=O",-6.03,-7.63,{"v":2,"d":"2.00"},0.55,13,1,0,0.014,421.23,6,7,null,10.2,{"v":8.1,"d":"8.10"},{"v":-3.9,"d":"-3.90"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":15.9,"d":"15.90"},{"$nulls":4},{"v":-8.78,"d":"-8.780"},{"v":-8,"d":"-8.000"},-6.034,0,"AKFG"]
[18313,422.12938,"C15H26N4O6S2","Cys-Thr-Cys-Pro",null,16,null,"Peptide(tetra-)","Peptides","Polar peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H]([C@H](O)C)C(N[C@@H](CS)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-6.84,-5.88,{"v":1,"d":"1.00"},0.62,9,0,0,0.017,422.13,7,7,null,7.8,{"v":-2.9,"d":"-2.90"},{"v":-9.6,"d":"-9.60"},{"v":-9.6,"d":"-9.60"},null,null,{"v":3.3,"d":"3.30"},{"v":9.7,"d":"9.70"},{"v":10.3,"d":"10.30"},{"v":14.3,"d":"14.30"},{"v":14.8,"d":"14.80"},{"v":15.5,"d":"15.50"},null,null,{"v":-6.83,"d":"-6.830"},{"v":-6.41,"d":"-6.410"},-6.087,0,"CTCP"]
[18354,422.17294,"C25H26O6","[Fv] Kuwanol C",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140516",{"$nulls":5},"FBVQKNJIYRJQBU-UHFFFAOYSA-N",{"$nulls":30},0]
[18419,422.41238,"C28H54O2","[FA (28:0)] 21Z-octacosenoic acid",null,5,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030431",{"$nulls":5},"CAALPBCGPHIIHA-FPLPWBNLSA-N",{"$nulls":30},0]
[18444,423.1754,"C18H25N5O7","Asn-Phe-Gly-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CC1=CC=CC=C1)C(NCC(N[C@@H](CO)C(O)=O)=O)=O)=O",-7.37,-6.97,{"v":1,"d":"1.00"},0.65,12,1,0,0.017,423.18,7,8,null,7,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":14.3,"d":"14.30"},{"v":14.8,"d":"14.80"},{"v":15.1,"d":"15.10"},{"v":15.5,"d":"15.50"},{"v":16.1,"d":"16.10"},null,null,{"v":-7.38,"d":"-7.380"},{"v":-7.19,"d":"-7.190"},-7.128,0,"NFGS"]
[18485,424.15941,"C18H24N4O8","Glu-Asn-Tyr",null,{"v":10,"d":"10.00"},null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC(N)=O)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O",-5.13,-5.21,{"v":1,"d":"1.00"},1.03,12,1,0,0.017,424.16,7,9,null,8.13,-5.96,{"$nulls":4},3.14,3.81,9.52,14.65,15.44,16.07,null,null,-6.75,-8.08,-8.928,0,"ENY"]
[18532,424.18859,"C25H28O6","[Fv Trihydroxy,dimethyl(9:1)] 5,2',4'-Trihydroxy-5''-prenyl-6'',6''-dimethyldihydropyrano[2'',3'':7,8]flavanone",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140527",{"$nulls":5},"CYGYKDZFDJECKM-UHFFFAOYSA-N",{"$nulls":30},0]
[18550,424.22497,"C26H32O5","[Fv] Adunctin E",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120509",{"$nulls":5},"OQZVJZANQOAJDB-DHGXCEOKSA-N",{"$nulls":30},0]
[18615,425.23146,"C24H31N3O4","Leu-Phe-Phe",null,10,null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"CC(C)C[C@H](N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O",-0.95,-0.31,{"v":1,"d":"1.00"},0.42,11,2,0,0.009,425.23,4,5,null,8.1,{"v":-3.6,"d":"-3.60"},{"v":-5,"d":"-5.00"},{"$nulls":3},{"v":3.6,"d":"3.60"},{"v":15,"d":"15.00"},{"v":15.9,"d":"15.90"},{"$nulls":5},{"v":-0.93,"d":"-0.930"},{"v":-0.89,"d":"-0.890"},-0.644,0,"LFF"]
[18640,{"v":426.1427,"d":"426.14270"},"C22H22N2O7","Anhydrotetracycline",null,6,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Tetracycline biosynthesis__Biosynthesis of type II polyketide products","map00253","C02811",null,null,"ANHYDROTETRACYCLINE","4496-85-9",2728,41020,"CXCVEERYMJZMMM-DOCRCCHOSA-N","CN(C)[C@H]1[C@@H]2Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)\\C(C1=O)=C(\\N)O",2.29,0.08,1.51,{"v":0,"d":"0.00"},1,2,0,0.012,426.14,5,9,null,5.5,{"v":3.5,"d":"3.50"},{"v":-4.6,"d":"-4.60"},{"v":-4.6,"d":"-4.60"},{"v":-6.1,"d":"-6.10"},null,{"v":7.4,"d":"7.40"},{"v":8.7,"d":"8.70"},{"v":10,"d":"10.00"},{"v":11.5,"d":"11.50"},{"v":17.7,"d":"17.70"},{"$nulls":3},{"v":2.1,"d":"2.100"},{"v":2.13,"d":"2.130"},0.344,0]
[18681,426.27701,"C27H38O4","[ST hydroxy(4:0)] (5Z,7E)-(1S,3R,23R)-1,3-dihydroxy-9,10-seco-5,7,10(19),25(27)-cholestatetraeno-26,23-lactone",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020600",{"$nulls":3},461792,null,"SAODSJHDCZTVAT-JXJLEVNFSA-N",{"$nulls":30},0]
[18706,426.38617,"C30H50O","[PR (3:0)] (20S)-(+)-triucalla-8,24-diene-3beta-ol",null,5,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0106090001",{"$nulls":5},"CAHGCLMLTWQZNJ-HGKXYCPESA-N",{"$nulls":30},0]
[18771,428.11074,"C22H20O9","epsilon-Rhodomycinone",null,5.5,null,"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG","Biosynthesis of type II polyketide products","map01057","C12425",{"$nulls":3},"21288-60-8",null,null,"PYFOXRACBORDCT-GOSXWKPOSA-N","CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC",3.05,3.05,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,2,0,0.012,428.11,5,8,null,-3.2,{"v":-3.3,"d":"-3.30"},{"v":-3.7,"d":"-3.70"},{"v":-4.4,"d":"-4.40"},{"v":-4.5,"d":"-4.50"},null,{"v":9.1,"d":"9.10"},{"v":9.7,"d":"9.70"},{"v":11.5,"d":"11.50"},{"v":13.9,"d":"13.90"},{"v":14.6,"d":"14.60"},{"$nulls":3},{"v":3.05,"d":"3.050"},{"v":3.04,"d":"3.040"},2.761,0]
[18796,428.20195,"C17H28N6O7","His-Val-Ser-Ser",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC1=CNC=N1)C(N[C@@H](C(C)C)C(N[C@@H](CO)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-7.89,-8.35,{"v":2,"d":"2.00"},0.72,12,1,0,0.019,428.2,8,9,null,7.6,{"v":6.1,"d":"6.10"},{"$nulls":4},{"v":3.1,"d":"3.10"},{"v":13.1,"d":"13.10"},{"v":14.3,"d":"14.30"},{"v":14.9,"d":"14.90"},{"v":15.5,"d":"15.50"},{"$nulls":3},{"v":-8.62,"d":"-8.620"},{"v":-7.68,"d":"-7.680"},{"v":-7.37,"d":"-7.370"},0,"HVSS"]
[18836,428.32905,"C28H44O3","[ST (4:0)] (7E,22E)-(3S,6R)-6-hydroperoxy-9,10-seco-4,7,10(19),22-ergostatetraen-3-ol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03010038",{"$nulls":5},"FIEIGNNJOJBZPX-BGDBOJASSA-N",{"$nulls":30},0]
[18877,428.40182,"C30H52O","[ST Methyl,ethy] 4alpha-Methyl-24-ethyl-cholest-8(14)-en-3beta-ol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Sterols",null,null,"LMST01040148",{"$nulls":5},"UTQZZSAFUHSAHM-WKGLHVNPSA-N",{"$nulls":30},0]
[18902,429.23358,"C17H31N7O6","Ala-Pro-Ser-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(N1[C@@H](CCC1)C(N[C@@H](CO)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-6.05,-9.13,{"v":2,"d":"2.00"},0.63,11,0,0,0.016,429.23,7,10,null,11.3,{"v":8.1,"d":"8.10"},{"v":-2.8,"d":"-2.80"},{"v":-3,"d":"-3.00"},null,null,{"v":3.3,"d":"3.30"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},{"v":15.6,"d":"15.60"},{"$nulls":4},{"v":-8.47,"d":"-8.470"},{"v":-6.78,"d":"-6.780"},-6.071,0,"APSR"]
[18967,430.22162,"C22H30N4O5","Ala-Phe-Pro-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CC1=CC=CC=C1)C(N1[C@@H](CCC1)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-4.49,-3.31,{"v":1,"d":"1.00"},{"v":0.5,"d":"0.50"},7,1,0,0.007,430.22,3,6,null,8.1,{"v":-3.5,"d":"-3.50"},{"v":-4.5,"d":"-4.50"},{"v":-6,"d":"-6.00"},null,null,{"v":3.5,"d":"3.50"},{"v":15,"d":"15.00"},{"v":18.2,"d":"18.20"},{"$nulls":5},{"v":-4.43,"d":"-4.430"},{"v":-4.13,"d":"-4.130"},-3.562,0,"AFPP"]
[19008,430.30831,"C27H42O4","[ST (3:0)] (5Z,7E)-(1S,3R,24R,25S)-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,"LMST03020182",{"$nulls":3},184910,null,"FMKUQGFLXWBDRU-GYKRDULBSA-N",{"$nulls":30},0]
[19033,{"v":430.3447,"d":"430.34470"},"C28H46O3","[ST dimethyl(3:0/3:0)] (5Z,7E)-3,3-dimethyl-A-homo-2,4-dioxa-9,10-seco-5,7,10(19)-cholestatrien-25-ol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020344",{"$nulls":5},"XSVRHFNOMVFELF-QMERLUNWSA-N",{"$nulls":30},0]
[19074,430.38108,"C29H50O2","[ST (2:0)] (5E,7E)-(3S,10R)-10-ethoxy-9,10-seco-5,7-cholestadien-3-ol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020441",{"$nulls":5},"XLEDFPGAWKXGKL-HADSMPNGSA-N",{"$nulls":30},0]
[19133,431.238,"C18H33N5O7","Glu-Lys-Val-Gly",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CCCCN)C(N[C@@H](C(C)C)C(NCC(O)=O)=O)=O)=O",-7.36,-7.93,{"v":2,"d":"2.00"},0.89,15,0,0,0.016,431.24,7,9,null,10.2,{"v":8.1,"d":"8.10"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":3.9,"d":"3.90"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-7.36,"d":"-7.360"},{"v":-7.42,"d":"-7.420"},-8.279,0,"EKVG"]
[19163,432.10565,"C21H20O10","[Fv] Sulfurein",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12130005",{"$nulls":5},"MEHCTOVFPFJFEW-NFRVFMFJSA-N",{"$nulls":30},0]
[19204,432.19686,"C16H28N6O8","Asn-Val-Asn-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](C(C)C)C(N[C@@H](CC(N)=O)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-9.13,-8.69,{"v":1,"d":"1.00"},0.71,13,0,0,0.019,432.2,8,9,null,7,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":3.1,"d":"3.10"},{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":15.1,"d":"15.10"},{"v":15.5,"d":"15.50"},{"v":16,"d":"16.00"},null,null,{"v":-9.14,"d":"-9.140"},{"v":-8.86,"d":"-8.860"},-8.778,0,"NVNS"]
[19229,432.23727,"C22H32N4O5","Ala-Phe-Val-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](C(C)C)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-3.78,-2.65,{"v":1,"d":"1.00"},0.44,9,1,0,0.009,432.24,4,6,null,8.1,{"v":-3.4,"d":"-3.40"},{"v":-4.5,"d":"-4.50"},{"v":-5.9,"d":"-5.90"},null,null,{"v":3.6,"d":"3.60"},{"v":14.7,"d":"14.70"},{"v":15.5,"d":"15.50"},{"$nulls":5},{"v":-3.72,"d":"-3.720"},{"v":-3.48,"d":"-3.480"},-2.945,0,"AFVP"]
[19294,{"v":432.4695,"d":"432.46950"},"C31H60","9,12-hentriacontadiene",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD-7922",{"$nulls":3},"CUXQCIHYTBJCLQ-VQTMXSGGSA-N","CCCCCCCCCCCCCCCCCCC=CCC=CCCCCCCCC",12.27,13.52,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},26,0,0,{"v":0,"d":"0.000"},432.47,0,0,{"$nulls":15},{"v":13.52,"d":"13.520"},{"v":13.52,"d":"13.520"},13.522,0]
[19335,433.21726,"C17H31N5O8","Glu-Lys-Ala-Ser",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CCCCN)C(N[C@@H](C)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-8.72,-9.25,{"v":2,"d":"2.00"},1.02,15,0,0,0.018,433.22,8,10,null,10.2,{"v":8.1,"d":"8.10"},{"$nulls":4},{"v":3.1,"d":"3.10"},{"v":3.9,"d":"3.90"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"v":15.5,"d":"15.50"},{"$nulls":3},{"v":-8.73,"d":"-8.730"},{"v":-8.79,"d":"-8.790"},-9.645,0,"EKAS"]
[19360,434.06133,"C13H24NO9S3","Glucoberteroin",{"$nulls":4},"KEGG_Metacyc",null,null,"C08401",null,null,"CPDQT-286","29611-01-6",5396,null,"MEFPHTVXBPLRLX-ZMHPAJMFSA-N","CSCCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O",-1.85,-2.5,{"v":0,"d":"0.00"},{"v":2,"d":"2.00"},11,0,0,0.009,434.06,4,9,null,-0.2,{"v":-3,"d":"-3.00"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.8,"d":"-3.80"},{"v":1,"d":"1.00"},{"v":-3.5,"d":"-3.50"},{"v":12.4,"d":"12.40"},{"v":13.3,"d":"13.30"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"$nulls":3},{"v":-2.5,"d":"-2.500"},{"v":-2.5,"d":"-2.500"},-2.499,0]
[19401,434.15768,"C22H26O9","[Fv methoxy(7:0/9:1)] 5,6,7,8,3',4',5'-Heptamethoxyflavanone",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140688",{"$nulls":5},"CILDMLWCNDIKLD-UHFFFAOYSA-N",{"$nulls":30},0]
[19431,434.20128,"C17H30N4O9","Asp-Leu-Thr-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](CC(C)C)C(N[C@@H]([C@H](O)C)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-6.28,-6.36,{"v":1,"d":"1.00"},1.02,13,0,0,0.018,434.2,8,10,null,8.2,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":3.1,"d":"3.10"},{"v":3.8,"d":"3.80"},{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},null,null,{"v":-7.87,"d":"-7.870"},{"v":-9.13,"d":"-9.130"},-9.854,0,"DLTS"]
[19490,434.33961,"C27H46O4","[ST hydroxy,methyl(3:0)] (7E)-(1R,2S,3R)-2-hydroxymethyl-19-nor-9,10-seco-5,7-cholestadiene-1,3,25-triol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020555",{"$nulls":5},"HLHLJFDURNATDT-PIJZWGKOSA-N",{"$nulls":30},0]
[19531,435.14238,"C15H25N5O8S","Ala-Asp-Cys-Gln",null,15,null,"Peptide(tetra-)","Peptides","Acidic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CC(O)=O)C(N[C@@H](CS)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-7.65,-7.32,{"v":1,"d":"1.00"},0.89,13,0,0,0.018,435.14,8,9,null,8.1,{"v":-1,"d":"-1.00"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":4,"d":"4.00"},{"v":10,"d":"10.00"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"v":15.6,"d":"15.60"},null,null,{"v":-9.04,"d":"-9.040"},{"v":-10.41,"d":"-10.410"},{"v":-10.94,"d":"-10.940"},0,"ADCQ"]
[19556,435.20457,"C26H29NO5","Cryogenine",null,6.5,null,null,"KEGG",null,null,"C10585",{"$nulls":3},"10308-13-1",null,null,"UBSAECZDGDZVCX-CZRXUGQMSA-N","COc1cc2[C@@H]3C[C@@H](OC(=O)\\C=C/c4ccc(O)c(c4)-c2cc1OC)[C@H]1CCCCN1C3",4.37,1.2,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},2,2,0,0.002,435.2,1,5,null,7.1,{"v":-4.9,"d":"-4.90"},{"v":-5.6,"d":"-5.60"},{"v":-6.1,"d":"-6.10"},{"v":-7.1,"d":"-7.10"},{"v":1,"d":"1.00"},{"v":9.1,"d":"9.10"},{"$nulls":7},{"v":2.82,"d":"2.820"},{"v":4.26,"d":"4.260"},4.195,0]
[19581,436.13695,"C21H24O10","[Fv] Trilobatin",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120518",{"$nulls":5},"GSTCPEBQYSOEHV-UHFFFAOYSA-N",{"$nulls":30},0]
[19622,436.19917,"C17H32N4O7S","Ile-Thr-Thr-Cys",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H]([C@H](O)C)C(N[C@@H]([C@H](O)C)C(N[C@@H](CS)C(O)=O)=O)=O)=O",-6.89,-5.55,{"v":1,"d":"1.00"},0.65,12,0,0,0.018,436.2,8,8,null,8.2,{"v":-2.9,"d":"-2.90"},{"v":-2.9,"d":"-2.90"},{"v":-9.6,"d":"-9.60"},null,null,{"v":3.2,"d":"3.20"},{"v":10.1,"d":"10.10"},{"v":14.1,"d":"14.10"},{"v":14.6,"d":"14.60"},{"v":15,"d":"15.00"},{"v":15.5,"d":"15.50"},{"v":16,"d":"16.00"},null,{"v":-6.84,"d":"-6.840"},{"v":-6.37,"d":"-6.370"},-5.694,0,"ITTC"]
[19687,437.14028,"C15H27N5O6S2","Cys-Met-Gln-Gly",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H](CCSC)C(N[C@@H](CCC(N)=O)C(NCC(O)=O)=O)=O)=O",-7.54,-6.59,{"v":1,"d":"1.00"},0.57,14,0,0,0.016,437.14,7,7,null,7.8,{"v":-1,"d":"-1.00"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":10,"d":"10.00"},{"v":14.5,"d":"14.50"},{"v":15,"d":"15.00"},{"v":15.4,"d":"15.40"},{"v":15.8,"d":"15.80"},null,null,{"v":-7.52,"d":"-7.520"},{"v":-7.16,"d":"-7.160"},-6.813,0,"CMQG"]
[19734,438.16068,"C16H30N4O6S2","Cys-Leu-Thr-Cys",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H](CC(C)C)C(N[C@@H]([C@H](O)C)C(N[C@@H](CS)C(O)=O)=O)=O)=O",-5.79,-4.85,{"v":1,"d":"1.00"},0.58,12,0,0,0.018,438.16,8,7,null,7.8,{"v":-2.9,"d":"-2.90"},{"v":-9.6,"d":"-9.60"},{"v":-9.6,"d":"-9.60"},null,null,{"v":3.4,"d":"3.40"},{"v":9.7,"d":"9.70"},{"v":10.3,"d":"10.30"},{"v":14.4,"d":"14.40"},{"v":15.2,"d":"15.20"},{"v":15.9,"d":"15.90"},null,null,{"v":-5.77,"d":"-5.770"},{"v":-5.41,"d":"-5.410"},-5.098,0,"CLTC"]
[19752,438.19032,"C23H26N4O5","Trp-Ala-Tyr",null,10,null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"C[C@H](NC(=O)[C@@H](N)CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O",-2.35,-1.85,{"v":1,"d":"1.00"},0.56,9,3,0,0.014,438.19,6,6,null,7.7,{"v":-4.6,"d":"-4.60"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":9.5,"d":"9.50"},{"v":14.9,"d":"14.90"},{"v":15.7,"d":"15.70"},{"v":16.3,"d":"16.30"},{"$nulls":3},{"v":-2.34,"d":"-2.340"},{"v":-2.24,"d":"-2.240"},{"v":-2.2,"d":"-2.200"},0,"WAY"]
[19777,438.21145,"C20H30N4O7","Ala-Phe-Thr-Thr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H]([C@H](O)C)C(N[C@@H]([C@H](O)C)C(O)=O)=O)=O)=O",-6.43,-5.2,{"v":1,"d":"1.00"},0.59,11,1,0,0.016,438.21,7,8,null,8.1,{"v":-2.9,"d":"-2.90"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":14.1,"d":"14.10"},{"v":14.6,"d":"14.60"},{"v":15,"d":"15.00"},{"v":15.4,"d":"15.40"},{"v":15.9,"d":"15.90"},null,null,{"v":-6.38,"d":"-6.380"},{"v":-5.97,"d":"-5.970"},-5.369,0,"AFTT"]
[19818,439.17031,"C18H25N5O8","Asn-Gly-Ser-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(NCC(N[C@@H](CO)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-7.63,-7.24,{"v":1,"d":"1.00"},0.62,12,1,0,0.018,439.17,8,9,null,7,{"v":-2.8,"d":"-2.80"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":9.5,"d":"9.50"},{"v":14.3,"d":"14.30"},{"v":14.8,"d":"14.80"},{"v":15.2,"d":"15.20"},{"v":15.8,"d":"15.80"},null,null,{"v":-7.65,"d":"-7.650"},{"v":-7.49,"d":"-7.490"},-7.549,0,"NGSY"]
[19883,{"v":440.1835,"d":"440.18350"},"C25H28O7","[Fv] Exiguaflavanone G",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140485",{"$nulls":5},"OGLNLIXNHKHDEO-UHFFFAOYSA-N",{"$nulls":30},0]
[19924,440.32905,"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",{"$nulls":5},"SFWPJGMGUWDJCE-NLCTUAMCSA-N",{"$nulls":30},0]
[19949,441.22235,"C19H31N5O7","Gln-Thr-Pro-Pro",null,16,null,"Peptide(tetra-)","Peptides","Polar peptide",{"$nulls":9},"N[C@@H](CCC(N)=O)C(N[C@@H]([C@H](O)C)C(N1[C@@H](CCC1)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-7.95,-6.85,{"v":1,"d":"1.00"},{"v":0.6,"d":"0.60"},9,0,0,0.011,441.22,5,8,null,7.9,{"v":-1,"d":"-1.00"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":14.4,"d":"14.40"},{"v":14.8,"d":"14.80"},{"v":15.9,"d":"15.90"},{"v":16.8,"d":"16.80"},{"$nulls":3},{"v":-7.92,"d":"-7.920"},{"v":-7.49,"d":"-7.490"},-6.995,0,"QTPP"]
[20014,{"v":442.3447,"d":"442.34470"},"C29H46O3","[ST methyl(2:0)] 4alpha-carboxy-4beta-methyl-cholesta-8,24-dien-3beta-ol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Sterols",null,null,"LMST01010150",{"$nulls":5},"MYWAIWDQTCHPTH-TWCHZXKZSA-N",{"$nulls":30},0]
[20032,442.38108,"C30H50O2","4,4-dimethyl-14&alpha;-formyl-5&alpha;-cholesta-8-en-3&beta;-ol",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD-8608",{"$nulls":4},"CC(C)CCCC(C)C1CCC2(C=O)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3",6.86,7.15,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},6,0,0,0.002,442.38,1,2,null,-0.8,{"v":-7.2,"d":"-7.20"},{"$nulls":4},{"v":19.6,"d":"19.60"},{"v":20,"d":"20.00"},{"$nulls":6},{"v":7.15,"d":"7.150"},{"v":7.15,"d":"7.150"},7.145,0,{"$nulls":7},"Humancyc"]
[20079,443.28562,"C19H37N7O5","Ile-Val-Gly-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](C(C)C)C(NCC(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-3.62,-6.72,{"v":2,"d":"2.00"},0.62,14,0,0,0.016,443.29,7,9,null,11.4,{"v":8.2,"d":"8.20"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.7,"d":"15.70"},{"$nulls":4},{"v":-6.14,"d":"-6.140"},{"v":-4.46,"d":"-4.460"},-3.661,0,"IVGR"]
[20104,444.18563,"C18H28N4O9","Asp-Val-Asp-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](C(C)C)C(N[C@@H](CC(O)=O)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-5.43,-5.64,{"v":1,"d":"1.00"},1.45,11,0,0,0.014,444.19,6,10,null,8.2,{"$nulls":5},{"v":3,"d":"3.00"},{"v":3.6,"d":"3.60"},{"v":4.1,"d":"4.10"},{"v":14.4,"d":"14.40"},{"v":15.3,"d":"15.30"},{"v":18,"d":"18.00"},null,null,{"v":-8.71,"d":"-8.710"},{"v":-11.46,"d":"-11.460"},-12.433,0,"DVDP"]
[20145,444.26963,"C19H36N6O6","Ile-Lys-Gln-Gly",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CCCCN)C(N[C@@H](CCC(N)=O)C(NCC(O)=O)=O)=O)=O",-7.53,-9.2,{"v":2,"d":"2.00"},0.62,16,0,0,0.016,444.27,7,8,null,10.2,{"v":8.2,"d":"8.20"},{"v":-1,"d":"-1.00"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},{"v":16,"d":"16.00"},{"$nulls":3},{"v":-10.47,"d":"-10.470"},{"v":-9.62,"d":"-9.620"},-7.533,0,"IKQG"]
[20210,445.2285,"C17H31N7O7","Ala-Lys-Asn-Asn",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CCCCN)C(N[C@@H](CC(N)=O)C(N[C@@H](CC(N)=O)C(O)=O)=O)=O)=O",-10.02,-11.79,{"v":2,"d":"2.00"},0.69,15,0,0,0.018,445.23,8,9,null,10.2,{"v":8.1,"d":"8.10"},{"$nulls":4},{"v":3.1,"d":"3.10"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":15.8,"d":"15.80"},{"$nulls":3},{"v":-13.02,"d":"-13.020"},{"v":-12.04,"d":"-12.040"},{"v":-10.02,"d":"-10.020"},0,"AKNN"]
[20251,446.06039,"C11H20N4O11P2","CDP-ethanolamine",null,null,"Trypanocyc_TBR","Lipid Metabolism","KEGG_Metacyc_HMDB","Glycerophospholipid metabolism","map00564","C00570",null,"HMDB01564","CDP-ETHANOLAMINE","3036-18-8",3270,3538,"WVIMUEUQJFPNDK-PEBGCTIMSA-N","NCCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O",-5.06,-4.92,{"v":1,"d":"1.00"},1.62,9,1,2,0.013,446.06,6,11,null,7.7,{"v":0.8,"d":"0.80"},{"v":-3.7,"d":"-3.70"},{"v":-3.8,"d":"-3.80"},{"v":-5.5,"d":"-5.50"},null,{"v":1.9,"d":"1.90"},{"v":3.2,"d":"3.20"},{"v":12.6,"d":"12.60"},{"v":14,"d":"14.00"},{"$nulls":4},{"v":-4.8,"d":"-4.800"},{"v":-4.96,"d":"-4.960"},-6.072,0,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc","Leishcyc","Yeastcyc","Humancyc"]
[20276,446.18352,"C18H30N4O7S","Glu-Val-Cys-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](C(C)C)C(N[C@@H](CS)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-4.77,-4.56,{"v":1,"d":"1.00"},0.83,11,0,0,0.013,446.18,6,8,null,8.1,{"v":-9.6,"d":"-9.60"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":4.1,"d":"4.10"},{"v":10,"d":"10.00"},{"v":14.6,"d":"14.60"},{"v":15.5,"d":"15.50"},{"v":18.4,"d":"18.40"},null,null,{"v":-5.98,"d":"-5.980"},{"v":-7.3,"d":"-7.300"},{"v":-8.08,"d":"-8.080"},0,"EVCP"]
[20313,446.22777,"C21H30N6O5","Lys-Tyr-His",null,21,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"NCCCC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O",-5.69,-8.37,{"v":3,"d":"3.00"},0.67,13,2,0,0.016,446.23,7,8,null,10.3,{"v":8.1,"d":"8.10"},{"v":6.5,"d":"6.50"},{"v":-6,"d":"-6.00"},null,null,{"v":3.2,"d":"3.20"},{"v":9.4,"d":"9.40"},{"v":13.1,"d":"13.10"},{"v":14.9,"d":"14.90"},{"v":15.8,"d":"15.80"},{"$nulls":3},{"v":-8.6,"d":"-8.600"},{"v":-6.94,"d":"-6.940"},{"v":-5.69,"d":"-5.690"},0,"KYH"]
[20341,446.25629,"C20H38N4O5S","Met-Val-Val-Val",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCSC)C(N[C@@H](C(C)C)C(N[C@@H](C(C)C)C(N[C@@H](C(C)C)C(O)=O)=O)=O)=O",-3.33,-2.16,{"v":1,"d":"1.00"},0.45,13,0,0,0.011,446.26,5,6,null,8.1,{"v":-3.1,"d":"-3.10"},{"v":-4.1,"d":"-4.10"},{"$nulls":3},{"v":3.6,"d":"3.60"},{"v":14.8,"d":"14.80"},{"v":15.4,"d":"15.40"},{"v":16,"d":"16.00"},{"$nulls":4},{"v":-3.26,"d":"-3.260"},{"v":-3.01,"d":"-3.010"},-2.451,0,"MVVV"]
[20406,447.20776,"C16H29N7O8","Ala-Asp-Ser-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CC(O)=O)C(N[C@@H](CO)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-9.64,-9.95,{"v":2,"d":"2.00"},0.98,14,0,0,{"v":0.02,"d":"0.020"},447.21,9,12,null,11.3,{"v":8.1,"d":"8.10"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":3.8,"d":"3.80"},{"v":14.3,"d":"14.30"},{"v":15.1,"d":"15.10"},{"$nulls":4},{"v":-9.64,"d":"-9.640"},{"v":-9.7,"d":"-9.700"},-10.255,0,"ADSR"]
[20447,447.33823,"C24H49NO4S","[FA (22:0)] N-docosanoyl-taurine",null,5,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty amides",null,null,"LMFA08020083",{"$nulls":5},"SAIMYQVCHHQQMU-UHFFFAOYSA-N",{"$nulls":30},0]
[20472,448.10056,"C21H20O11","quercetin 3-O-rhamnoside",null,5.5,null,null,"Metacyc","quercetin glucoside biosynthesis (Arabidopsis)",{"$nulls":4},"CPD-8013",{"$nulls":3},"OXGUCUVFOIWWQJ-TUPRLDOISA-M","CC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C(O)=C2)C(O)C(O)C1O",0.07,0.9,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,3,0,0.016,448.1,7,11,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4.4,"d":"-4.40"},{"v":-4.5,"d":"-4.50"},null,{"v":7.1,"d":"7.10"},{"v":8.6,"d":"8.60"},{"v":10.4,"d":"10.40"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":13.3,"d":"13.30"},{"v":14.8,"d":"14.80"},null,{"v":0.89,"d":"0.890"},{"v":0.39,"d":"0.390"},-1.399,0]
[20497,448.15539,"C15H24N6O10","Asn-Asn-Asp-Ser",null,15,null,"Peptide(tetra-)","Peptides","Acidic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CC(N)=O)C(N[C@@H](CC(O)=O)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-10.13,-10.5,{"v":1,"d":"1.00"},1.16,14,0,0,{"v":0.02,"d":"0.020"},448.16,9,11,null,7,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":3,"d":"3.00"},{"v":3.7,"d":"3.70"},{"v":14.1,"d":"14.10"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.5,"d":"15.50"},null,null,{"v":-12.59,"d":"-12.590"},{"v":-13.74,"d":"-13.740"},-13.831,0,"NNDS"]
[20538,448.21106,"C25H28N4O4","Phe-Trp-Pro",null,10,null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N1CCC[C@H]1C(O)=O",-1.7,-1.19,{"v":1,"d":"1.00"},0.44,8,3,0,0.009,448.21,4,5,null,7.7,{"v":-4,"d":"-4.00"},{"v":-5.6,"d":"-5.60"},{"$nulls":3},{"v":3.6,"d":"3.60"},{"v":15,"d":"15.00"},{"v":16.2,"d":"16.20"},{"v":18.3,"d":"18.30"},{"$nulls":4},{"v":-1.69,"d":"-1.690"},{"v":-1.63,"d":"-1.630"},-1.506,0,"FWP"]
[20603,449.14028,"C16H27N5O6S2","Cys-Cys-Gln-Pro",null,16,null,"Peptide(tetra-)","Peptides","Polar peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H](CS)C(N[C@@H](CCC(N)=O)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-7.24,-6.33,{"v":1,"d":"1.00"},0.54,11,0,0,0.016,449.14,7,7,null,7.8,{"v":-1,"d":"-1.00"},{"v":-9.6,"d":"-9.60"},{"v":-9.6,"d":"-9.60"},null,null,{"v":3.4,"d":"3.40"},{"v":9.7,"d":"9.70"},{"v":10.3,"d":"10.30"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.9,"d":"15.90"},null,null,{"v":-7.23,"d":"-7.230"},{"v":-6.9,"d":"-6.900"},-6.616,0,"CCQP"]
[20650,449.26382,"C22H35N5O5","Lys-Phe-Val-Gly",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCCN)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](C(C)C)C(NCC(O)=O)=O)=O)=O",-5.15,-6.7,{"v":2,"d":"2.00"},{"v":0.5,"d":"0.50"},14,1,0,0.013,449.26,6,7,null,10.2,{"v":8.1,"d":"8.10"},{"v":-4,"d":"-4.00"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":15.9,"d":"15.90"},{"$nulls":4},{"v":-7.85,"d":"-7.850"},{"v":-7.13,"d":"-7.130"},-5.151,0,"KFVG"]
[20668,450.11621,"C21H22O11","[Fv hydroxy(5:0)] 3,4,2',4',6'-Pentahydroxychalcone 2'-glucoside",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120266",{"$nulls":5},"QELFZYXMLJAILU-DUXPYHPUSA-N",{"$nulls":30},0]
[20733,450.19753,"C18H26N8O6","Ala-Ser-His-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CO)C(N[C@@H](CC1=CNC=N1)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-7.44,-9.76,{"v":3,"d":"3.00"},0.72,12,2,0,0.018,450.2,8,9,null,8.1,{"v":6.8,"d":"6.80"},{"v":6.2,"d":"6.20"},{"$nulls":3},{"v":3.1,"d":"3.10"},{"v":12.8,"d":"12.80"},{"v":13.4,"d":"13.40"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"$nulls":3},{"v":-9.19,"d":"-9.190"},{"v":-7.44,"d":"-7.440"},-7.579,0,"ASHH"]
[20734,450.19753,"C18H26N8O6","His-Thr-Gly-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC1=CNC=N1)C(N[C@@H]([C@H](O)C)C(NCC(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-7.24,-9.81,{"v":3,"d":"3.00"},0.74,12,2,0,0.018,450.2,8,9,null,7.6,{"v":6.6,"d":"6.60"},{"v":6,"d":"6.00"},{"$nulls":3},{"v":3,"d":"3.00"},{"v":12.8,"d":"12.80"},{"v":13.4,"d":"13.40"},{"v":14.5,"d":"14.50"},{"v":15.2,"d":"15.20"},{"$nulls":3},{"v":-8.46,"d":"-8.460"},{"v":-7.24,"d":"-7.240"},-7.711,0,"HTGH"]
[20799,451.17368,"C16H29N5O8S","Gln-Met-Ser-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(N)=O)C(N[C@@H](CCSC)C(N[C@@H](CO)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-9.42,-8.29,{"v":1,"d":"1.00"},0.67,15,0,0,0.018,451.17,8,9,null,7.9,{"v":-2.8,"d":"-2.80"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":14.1,"d":"14.10"},{"v":14.6,"d":"14.60"},{"v":15,"d":"15.00"},{"v":15.3,"d":"15.30"},{"v":15.8,"d":"15.80"},null,null,{"v":-9.41,"d":"-9.410"},{"v":-8.87,"d":"-8.870"},-8.353,0,"QMSS"]
[20824,451.30627,"C22H46NO6P","[PC (14:1)] 1-(1E-tetradecenyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01070001",{"$nulls":5},"AAFONNYQRYRPOU-WTYVIMSDSA-N",{"$nulls":30},0]
[20865,452.19071,"C20H28N4O8","Glu-Phe-Ala-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](C)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-5.32,-5.1,{"v":1,"d":"1.00"},0.96,13,1,0,0.015,452.19,7,9,null,8.1,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":3.9,"d":"3.90"},{"v":14.3,"d":"14.30"},{"v":14.8,"d":"14.80"},{"v":15.2,"d":"15.20"},{"v":15.6,"d":"15.60"},null,null,{"v":-6.6,"d":"-6.600"},{"v":-7.91,"d":"-7.910"},{"v":-8.64,"d":"-8.640"},0,"EFAS"]
[20930,452.35017,"C27H48O5","Cholestane-3-7-12-24-25-pentol",null,5,null,"Lipids: Sterol lipids","HMDB",{"$nulls":4},"HMDB02208",{"$nulls":4},"NHPWQASMMFUHIZ-YBMOUMCLSA-N","C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@H]2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C",2.43,2.43,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},5,0,0,0.011,452.35,5,5,null,-0.2,{"v":-0.7,"d":"-0.70"},{"v":-1.5,"d":"-1.50"},{"v":-3.1,"d":"-3.10"},{"v":-3.2,"d":"-3.20"},null,{"v":13.8,"d":"13.80"},{"v":15.3,"d":"15.30"},{"v":18.3,"d":"18.30"},{"$nulls":5},{"v":2.43,"d":"2.430"},{"v":2.43,"d":"2.430"},2.433,0]
[20948,453.18596,"C19H27N5O8","Ala-Asn-Ser-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CC(N)=O)C(N[C@@H](CO)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-8.02,-6.77,{"v":1,"d":"1.00"},0.62,12,1,0,0.018,453.19,8,9,null,8.1,{"v":-2.8,"d":"-2.80"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":9.5,"d":"9.50"},{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":15.6,"d":"15.60"},null,null,{"v":-7.97,"d":"-7.970"},{"v":-7.53,"d":"-7.530"},-7.025,0,"ANSY"]
[20995,454.14164,"C28H22O6","Gnetin A",null,5.5,null,null,"KEGG",null,null,"C10260",{"$nulls":3},"82084-87-5",null,null,"SVSWTEAHRCVGAR-XJAAUWFPSA-N","Oc1ccc(\\C=C\\C2=CC(=O)[C@@H]3[C@@H]([C@H]([C@H]2C3=O)c2cc(O)cc(O)c2)c2ccc(O)cc2)cc1",5.06,5.06,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,3,0,0.009,454.14,4,6,null,-5.6,{"v":-6,"d":"-6.00"},{"v":-6,"d":"-6.00"},{"v":-6,"d":"-6.00"},{"v":-6.3,"d":"-6.30"},null,{"v":8.6,"d":"8.60"},{"v":9.1,"d":"9.10"},{"v":9.7,"d":"9.70"},{"v":10.9,"d":"10.90"},{"v":14.1,"d":"14.10"},{"$nulls":3},{"v":5.06,"d":"5.060"},{"v":5.03,"d":"5.030"},4.291,0]
[21020,454.19915,"C26H30O7","Obacunone",null,5.5,null,null,"KEGG",null,null,"C08775",{"$nulls":3},"751-03-1",null,null,"MAYJEFRPIKEYBL-OASIGRBWSA-N","C[C@]12C=CC(=O)OC(C)(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](OC(=O)[C@H]3O[C@@]123)c1ccoc1",3.88,3.88,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},454.2,0,4,null,-3.2,{"v":-4.3,"d":"-4.30"},{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"v":-7.9,"d":"-7.90"},null,{"v":17.9,"d":"17.90"},{"v":19.8,"d":"19.80"},{"$nulls":6},{"v":3.88,"d":"3.880"},{"v":3.88,"d":"3.880"},3.882,0]
[21061,454.38108,"C31H50O2","[ST (4:0/4:0/4:0)] (5Z,7E)-(3S)-9,10-seco-5,7,10(19)-cholestatrien-3-butanoate",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020654",{"$nulls":5},"QUUDUVNKJWQDFG-BXWGOXEHSA-N",{"$nulls":30},0]
[21126,{"v":456.2148,"d":"456.21480"},"C26H32O7","[Fv] Antiarone J",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120277",{"$nulls":5},"ZCVGLTYGHRXWLX-IEBWSBKVSA-N",{"$nulls":30},0]
[21151,456.24882,"C20H41O9P","1-acyl-sn-glycero-3-phosphoglycerol (n-C14:0)",null,6,null,null,"Metacyc",{"$nulls":5},"CPD0-2143",{"$nulls":4},"CCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(O)CO",2.41,1.58,{"v":0,"d":"0.00"},0.98,22,0,1,0.009,456.25,4,6,null,-3,{"v":-3.4,"d":"-3.40"},{"v":-3.4,"d":"-3.40"},{"v":-7,"d":"-7.00"},null,null,{"v":1.9,"d":"1.90"},{"v":13.3,"d":"13.30"},{"v":13.9,"d":"13.90"},{"v":15.6,"d":"15.60"},{"$nulls":4},{"v":0.78,"d":"0.780"},{"v":0.75,"d":"0.750"},{"v":0.75,"d":"0.750"},0]
[21191,457.15841,"C20H27NO11","(R)-Amygdalin",{"$nulls":4},"KEGG_Metacyc","amygdalin and prunasin degradation",null,"C01982",null,null,"CPD-1125","29883-15-6",336,null,"XUCIJNAGGSZNQT-UUGBRMIUSA-N","OCC1OC(OCC2OC(O[C@@H](C#N)c3ccccc3)C(O)C(O)C2O)C(O)C(O)C1O",-2.59,-2.59,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},7,1,0,0.015,457.16,7,12,null,-3,{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":13,"d":"13.00"},{"v":13.5,"d":"13.50"},{"v":14.2,"d":"14.20"},{"v":14.6,"d":"14.60"},{"v":15,"d":"15.00"},{"v":15.4,"d":"15.40"},{"v":-2.59,"d":"-2.590"},{"v":-2.59,"d":"-2.590"},-2.588,0]
[21251,458.17613,"C17H26N6O9","Glu-Ser-Ser-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CO)C(N[C@@H](CO)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-10.34,-9.41,{"v":2,"d":"2.00"},1.06,14,1,0,{"v":0.02,"d":"0.020"},458.18,9,11,null,8.2,{"v":6.5,"d":"6.50"},{"$nulls":4},{"v":3,"d":"3.00"},{"v":3.8,"d":"3.80"},{"v":13.1,"d":"13.10"},{"v":14.2,"d":"14.20"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},null,null,{"v":-10.59,"d":"-10.590"},{"v":-11.05,"d":"-11.050"},-11.742,0,"ESSH"]
[21257,458.19475,"C18H30N6O6S","Cys-Thr-Val-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H]([C@H](O)C)C(N[C@@H](C(C)C)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-5.46,-6.81,{"v":2,"d":"2.00"},0.64,12,1,0,0.017,458.19,8,8,null,7.8,{"v":6.5,"d":"6.50"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":10,"d":"10.00"},{"v":13.1,"d":"13.10"},{"v":14.5,"d":"14.50"},{"v":15,"d":"15.00"},{"v":15.7,"d":"15.70"},null,null,{"v":-6.35,"d":"-6.350"},{"v":-5.44,"d":"-5.440"},-5.828,0,"CTVH"]
[21322,{"v":458.376,"d":"458.37600"},"C30H50O3","[ST dimethyl(3:0/3:0)] (7E,22E)-(1R,3R)-26,27-dimethyl-24a,24b-dihomo-19-nor-9,10-seco-5,7,22-cholestatriene-1,3,25-triol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020544",{"$nulls":5},"IPTABQDJSQTJSA-JBGJTWAGSA-N",{"$nulls":30},0]
[21347,{"v":459.2257,"d":"459.22570"},"C25H33NO7","Lankacidin C",{"$nulls":4},"KEGG",null,null,"C15758",{"$nulls":6},"ATDILMLBOZKFGI-JUTMVFGESA-N",{"$nulls":30},0]
[21388,459.28053,"C19H37N7O6","Ile-Thr-Ala-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H]([C@H](O)C)C(N[C@@H](C)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-4.57,-7.67,{"v":2,"d":"2.00"},0.61,14,0,0,0.017,459.28,8,10,null,11.3,{"v":8.2,"d":"8.20"},{"v":-2.9,"d":"-2.90"},{"v":-3,"d":"-3.00"},null,null,{"v":3.3,"d":"3.30"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"v":15.6,"d":"15.60"},{"$nulls":4},{"v":-7.08,"d":"-7.080"},{"v":-5.41,"d":"-5.410"},{"v":-4.61,"d":"-4.610"},0,"ITAR"]
[21413,460.18054,"C18H28N4O10","Glu-Thr-Asp-Pro",null,15,null,"Peptide(tetra-)","Peptides","Acidic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H]([C@H](O)C)C(N[C@@H](CC(O)=O)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-6.79,-7.08,{"v":1,"d":"1.00"},1.43,12,0,0,0.015,460.18,7,11,null,8.1,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":2.9,"d":"2.90"},{"v":3.6,"d":"3.60"},{"v":4.1,"d":"4.10"},{"v":14.1,"d":"14.10"},{"v":14.6,"d":"14.60"},{"v":15.3,"d":"15.30"},null,null,{"v":-10.2,"d":"-10.200"},{"v":-12.86,"d":"-12.860"},-13.772,0,"ETDP"]
[21478,460.27194,"C21H40N4O5S","Cys-Ile-Ile-Ile",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H]([C@@H](C)CC)C(N[C@@H]([C@@H](C)CC)C(N[C@@H]([C@@H](C)CC)C(O)=O)=O)=O)=O",-2.19,-1.37,{"v":1,"d":"1.00"},{"v":0.4,"d":"0.40"},14,0,0,0.013,460.27,6,6,null,7.78,-3.09,-9.63,{"$nulls":3},3.68,9.97,14.83,15.36,{"v":16,"d":"16.00"},{"$nulls":3},-2.16,-1.99,-1.736,0,"CIII"]
[21519,461.18703,"C16H27N7O9","Arg-Asp-Asp-Gly",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC(O)=O)C(N[C@@H](CC(O)=O)C(NCC(O)=O)=O)=O)=O",-11.12,-10.94,{"v":2,"d":"2.00"},1.64,15,0,0,{"v":0.02,"d":"0.020"},461.19,9,13,null,11.3,{"v":7.8,"d":"7.80"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":2.8,"d":"2.80"},{"v":3.4,"d":"3.40"},{"v":4,"d":"4.00"},{"v":15,"d":"15.00"},{"$nulls":4},{"v":-12.34,"d":"-12.340"},{"v":-13.94,"d":"-13.940"},-15.182,0,"RDDG"]
[21549,461.22341,"C17H31N7O8","Glu-Thr-Gly-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H]([C@H](O)C)C(NCC(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-9.08,-9.52,{"v":2,"d":"2.00"},1.01,15,0,0,{"v":0.02,"d":"0.020"},461.22,9,12,null,11.4,{"v":8.1,"d":"8.10"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.1,"d":"3.10"},{"v":3.9,"d":"3.90"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"$nulls":4},{"v":-9.09,"d":"-9.090"},{"v":-9.15,"d":"-9.150"},-9.842,0,"ETGR"]
[21584,461.26719,"C20H39N5O5S","Ile-Lys-Val-Cys",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CCCCN)C(N[C@@H](C(C)C)C(N[C@@H](CS)C(O)=O)=O)=O)=O",-4.87,-6.44,{"v":2,"d":"2.00"},0.54,15,0,0,0.015,461.27,7,7,null,10.4,{"v":8.2,"d":"8.20"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":9.8,"d":"9.80"},{"v":14.8,"d":"14.80"},{"v":15.4,"d":"15.40"},{"v":16,"d":"16.00"},{"$nulls":3},{"v":-7.6,"d":"-7.600"},{"v":-6.56,"d":"-6.560"},-4.873,0,"IKVC"]
[21649,462.21482,"C19H34N4O7S","Glu-Leu-Val-Cys",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC(C)C)C(N[C@@H](C(C)C)C(N[C@@H](CS)C(O)=O)=O)=O)=O",-3.57,-3.39,{"v":1,"d":"1.00"},0.87,14,0,0,0.015,462.21,7,8,null,8.1,{"v":-9.6,"d":"-9.60"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":3.9,"d":"3.90"},{"v":10.1,"d":"10.10"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":15.8,"d":"15.80"},null,null,{"v":-4.81,"d":"-4.810"},{"v":-6.28,"d":"-6.280"},-7.092,0,"ELVC"]
[21674,462.25121,"C20H38N4O6S","Ile-Met-Thr-Val",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CCSC)C(N[C@@H]([C@H](O)C)C(N[C@@H](C(C)C)C(O)=O)=O)=O)=O",-4.54,-3.26,{"v":1,"d":"1.00"},0.49,14,0,0,0.013,462.25,6,7,null,8.2,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":3.5,"d":"3.50"},{"v":14.3,"d":"14.30"},{"v":14.9,"d":"14.90"},{"v":15.4,"d":"15.40"},{"v":16.1,"d":"16.10"},{"$nulls":3},{"v":-4.46,"d":"-4.460"},{"v":-4.18,"d":"-4.180"},-3.537,0,"IMTV"]
[21715,463.17368,"C17H29N5O8S","Asp-Val-Cys-Gln",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](C(C)C)C(N[C@@H](CS)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-6.05,-6.12,{"v":1,"d":"1.00"},1.04,14,0,0,0.017,463.17,8,9,null,8.2,{"v":-1,"d":"-1.00"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.1,"d":"3.10"},{"v":3.8,"d":"3.80"},{"v":10,"d":"10.00"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},null,null,{"v":-7.64,"d":"-7.640"},{"v":-8.93,"d":"-8.930"},-9.697,0,"DVCQ"]
[21740,463.21007,"C18H33N5O7S","Ala-Lys-Met-Asp",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CCCCN)C(N[C@@H](CCSC)C(N[C@@H](CC(O)=O)C(O)=O)=O)=O)=O",-11.29,-8.85,{"v":2,"d":"2.00"},0.71,16,0,0,0.015,463.21,7,9,null,10.2,{"v":8.1,"d":"8.10"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":4.8,"d":"4.80"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-10.82,"d":"-10.820"},{"v":-11.68,"d":"-11.680"},-10.559,0,"AKMD"]
[21781,464.09548,"C21H20O12","[Fv] Eriodictyol 7-glucuronide",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140368",{"$nulls":5},"YSORAXGDTRAEMV-UHFFFAOYSA-N",{"$nulls":30},0]
[21813,464.16893,"C16H28N6O8S","Asn-Thr-Cys-Gln",null,16,null,"Peptide(tetra-)","Peptides","Polar peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H]([C@H](O)C)C(N[C@@H](CS)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-9.14,-8.74,{"v":1,"d":"1.00"},0.64,14,0,0,0.019,464.17,9,9,null,7,{"v":-2.9,"d":"-2.90"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":10,"d":"10.00"},{"v":14.2,"d":"14.20"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},null,null,{"v":-9.16,"d":"-9.160"},{"v":-8.98,"d":"-8.980"},-8.952,0,"NTCQ"]
[21870,464.26348,"C23H36N4O6","Ile-Val-Ala-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](C(C)C)C(N[C@@H](C)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-3.43,-2.07,{"v":1,"d":"1.00"},0.63,12,1,0,0.013,464.26,6,7,null,8.2,{"v":-3.2,"d":"-3.20"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":9.5,"d":"9.50"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":15.9,"d":"15.90"},{"$nulls":3},{"v":-3.36,"d":"-3.360"},{"v":-2.92,"d":"-2.920"},-2.325,0,"IVAY"]
[21911,465.17158,"C17H31N5O6S2","Ile-Cys-Cys-Gln",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CS)C(N[C@@H](CS)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-6.57,-5.3,{"v":1,"d":"1.00"},0.56,14,0,0,0.017,465.17,8,7,null,8.2,{"v":-1,"d":"-1.00"},{"v":-9.6,"d":"-9.60"},{"v":-9.6,"d":"-9.60"},null,null,{"v":3.4,"d":"3.40"},{"v":9.7,"d":"9.70"},{"v":10.3,"d":"10.30"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.8,"d":"15.80"},null,null,{"v":-6.5,"d":"-6.500"},{"v":-6.17,"d":"-6.170"},-5.592,0,"ICCQ"]
[21936,465.22235,"C21H31N5O7","Asp-Lys-Phe-Gly",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](CCCCN)C(N[C@@H](CC1=CC=CC=C1)C(NCC(O)=O)=O)=O)=O",-6.67,-7.11,{"v":2,"d":"2.00"},1.07,15,1,0,0.015,465.22,7,9,null,10.2,{"v":8.2,"d":"8.20"},{"$nulls":4},{"v":3.1,"d":"3.10"},{"v":3.7,"d":"3.70"},{"v":14.5,"d":"14.50"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-6.67,"d":"-6.670"},{"v":-6.72,"d":"-6.720"},-7.527,0,"DKFG"]
[22001,466.20049,"C28H26N4O3","Staurosporine",null,6,null,null,"KEGG_Metacyc",null,null,"C02079",null,null,"STAUROSPORINE","62996-74-1",9252,3307,"HKSZLNNOFSGOKW-ZGQXJOJZSA-N","CN[C@H]1CC2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13",3.97,0.73,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},2,5,0,0.004,466.2,2,4,null,9.6,{"v":-1.6,"d":"-1.60"},{"v":-5,"d":"-5.00"},{"v":-6.3,"d":"-6.30"},null,null,{"v":14.1,"d":"14.10"},{"v":15.5,"d":"15.50"},{"$nulls":6},{"v":0.79,"d":"0.790"},{"v":1.85,"d":"1.850"},{"v":3.31,"d":"3.310"},0]
[22042,466.32944,"C27H46O6","[ST hydroxy(4:0)] 3alpha,7alpha,12alpha,23-Tetrahydroxy-5beta-cholestan-26-oic acid",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04030045",{"$nulls":5},"MWMOIWJQWNZGCC-HVISPLSJSA-N",{"$nulls":30},0]
[22067,467.16207,"C15H29N7O6S2","Arg-Cys-Cys-Ser",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CS)C(N[C@@H](CS)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-9.24,-9.99,{"v":2,"d":"2.00"},0.66,14,0,0,0.021,467.16,10,10,null,11.3,{"v":7.8,"d":"7.80"},{"v":-3,"d":"-3.00"},{"v":-9.6,"d":"-9.60"},{"v":-9.6,"d":"-9.60"},null,{"v":3.2,"d":"3.20"},{"v":9.6,"d":"9.60"},{"v":10.2,"d":"10.20"},{"$nulls":5},{"v":-10.87,"d":"-10.870"},{"v":-9.73,"d":"-9.730"},-9.244,0,"RCCS"]
[22108,467.36138,"C23H52N2O5P","[SP] sphinganine-1-phosphocholine",null,7,null,"Lipids: Sphingolipids","Lipidmaps","Sphingoid bases",null,null,"LMSP01060002",{"$nulls":5},"GSEOJHIBPQRSNH-XZOQPEGZSA-N",{"$nulls":30},0]
[22150,468.2081,"C18H28N8O7","Gln-Gln-Gly-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(N)=O)C(N[C@@H](CCC(N)=O)C(NCC(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-8.77,-10.06,{"v":2,"d":"2.00"},0.68,15,1,0,0.017,468.21,8,9,null,7.9,{"v":6.5,"d":"6.50"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":13.1,"d":"13.10"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},{"v":15.6,"d":"15.60"},{"$nulls":3},{"v":-9.69,"d":"-9.690"},{"v":-8.74,"d":"-8.740"},-8.988,0,"QQGH"]
[22197,468.36035,"C31H48O3","[ST dimethyl(3:0/3:0/3:0)] (5Z,7E)-(1S,3R)-26,27-dimethyl-24a,24b-dihomo-9,10-seco-5,7,10(19)-cholestatrien-22-yne-1,3,25-triol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020483",{"$nulls":5},"YRVALTBWWFWRPL-VJJGHVCOSA-N",{"$nulls":30},0]
[22238,469.29003,"C22H39N5O6","Gln-Ile-Ile-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(N)=O)C(N[C@@H]([C@@H](C)CC)C(N[C@@H]([C@@H](C)CC)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-4.74,-3.71,{"v":1,"d":"1.00"},0.48,13,0,0,0.011,469.29,5,7,null,7.92,{"v":-1,"d":"-1.00"},-3.09,{"$nulls":3},3.53,14.73,15.46,16.04,{"$nulls":4},{"v":-4.7,"d":"-4.70"},-4.41,-3.971,0,"QIIP"]
[22263,470.18352,"C20H30N4O7S","Cys-Phe-Thr-Thr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H]([C@H](O)C)C(N[C@@H]([C@H](O)C)C(O)=O)=O)=O)=O",-6.09,-5.13,{"v":1,"d":"1.00"},0.59,12,1,0,0.017,470.18,8,8,null,7.8,{"v":-2.9,"d":"-2.90"},{"v":-3,"d":"-3.00"},{"v":-9.6,"d":"-9.60"},null,null,{"v":3.4,"d":"3.40"},{"v":10,"d":"10.00"},{"v":14.3,"d":"14.30"},{"v":14.8,"d":"14.80"},{"v":15.2,"d":"15.20"},{"v":15.8,"d":"15.80"},null,null,{"v":-6.07,"d":"-6.070"},{"v":-5.69,"d":"-5.690"},{"v":-5.34,"d":"-5.340"},0,"CFTT"]
[22328,470.41238,"C32H54O2","Hopane-29-acetate",null,5,null,"Lipids: Prenols","KEGG_Lipidmaps","Hopanoids",null,"C08627","LMPR04000003",null,null,"58193-25-2",null,41547,"QSIMBUYUBYRBSU-ALPBESCQSA-N","CC(COC(C)=O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C",8.11,8.11,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},470.41,0,1,null,-7,{"$nulls":13},{"v":8.11,"d":"8.110"},{"v":8.11,"d":"8.110"},8.109,0]
[22329,470.41238,"C32H54O2","CE(5:0)",null,5,null,"Lipids: Sterol lipids","KEGG_HMDB","Bile acid biosynthesis","map00120","C02530",null,"HMDB03442",{"$nulls":4},"RWTQCZGAMKTBRV-PTHRTHQKSA-N","CCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C(CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C",9.14,9.14,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},10,0,0,{"v":0,"d":"0.000"},470.41,0,1,null,-7,{"$nulls":13},{"v":9.14,"d":"9.140"},{"v":9.14,"d":"9.140"},9.144,0]
[22394,472.18188,"C20H24N8O6","5-Formiminotetrahydrofolate",null,null,"TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc_HMDB","One carbon pool by folate","map00670","C00664",null,"HMDB01534","5-FORMIMINO-THF",null,2056,6305,"YCWUVLPMLLBDCU-UHFFFAOYSA-N","NC1=NC2=C(N(C=N)C(CNC3=CC=C(C=C3)C(=O)NC(CCC(O)=O)C(O)=O)CN2)C(=O)N1",-5.01,-4.77,1.44,1.08,9,2,0,0.017,472.18,8,12,null,6,{"v":3.4,"d":"3.40"},{"v":2,"d":"2.00"},{"v":-6.3,"d":"-6.30"},null,null,{"v":2.9,"d":"2.90"},{"v":3.9,"d":"3.90"},{"v":11.1,"d":"11.10"},{"v":20,"d":"20.00"},{"$nulls":4},{"v":-6.41,"d":"-6.410"},{"v":-8.42,"d":"-8.420"},-8.704,0,null,"Central","TBR"]
[22414,472.22497,"C30H32O5","[Fv] Euchrenone a14",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140312",{"$nulls":5},"HTCARADXGJIOML-UHFFFAOYSA-N",{"$nulls":30},0]
[22459,472.33732,"C22H44N6O5","Lys-Lys-Val-Val",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCCN)C(N[C@@H](CCCCN)C(N[C@@H](C(C)C)C(N[C@@H](C(C)C)C(O)=O)=O)=O)=O",-5.04,-10.03,{"v":3,"d":"3.00"},0.45,17,0,0,0.015,472.34,7,8,null,10.5,{"v":9.9,"d":"9.90"},{"v":8.1,"d":"8.10"},{"$nulls":3},{"v":3.6,"d":"3.60"},{"v":14.8,"d":"14.80"},{"v":15.4,"d":"15.40"},{"v":16,"d":"16.00"},{"$nulls":4},{"v":-11.13,"d":"-11.130"},{"v":-10.04,"d":"-10.040"},-6.708,0,"KKVV"]
[22524,473.26382,"C24H35N5O5","Ile-Trp-Val-Gly",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](C(C)C)C(NCC(O)=O)=O)=O)=O",-3.34,-2.08,{"v":1,"d":"1.00"},0.47,12,2,0,0.013,473.26,6,6,null,8.2,{"v":-3.8,"d":"-3.80"},{"$nulls":4},{"v":3.6,"d":"3.60"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":15.8,"d":"15.80"},{"v":16.4,"d":"16.40"},{"$nulls":3},{"v":-3.26,"d":"-3.260"},{"v":-3,"d":"-3.000"},-2.371,0,"IWVG"]
[22565,474.18967,"C18H30N6O7S","His-Met-Thr-Ser",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC1=CNC=N1)C(N[C@@H](CCSC)C(N[C@@H]([C@H](O)C)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-7.66,-8.06,{"v":2,"d":"2.00"},0.63,14,1,0,0.017,474.19,8,9,null,7.6,{"v":6.1,"d":"6.10"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":13.1,"d":"13.10"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"v":15.6,"d":"15.60"},{"$nulls":3},{"v":-8.29,"d":"-8.290"},{"v":-7.47,"d":"-7.470"},-7.189,0,"HMTS"]
[22590,474.23258,"C20H34N4O9","Asp-Glu-Ile-Val",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](CCC(O)=O)C(N[C@@H]([C@@H](C)CC)C(N[C@@H](C(C)C)C(O)=O)=O)=O)=O",{"v":-3.8,"d":"-3.80"},-3.88,{"v":1,"d":"1.00"},1.34,15,0,0,0.015,474.23,7,10,null,8.23,{"$nulls":5},3.05,3.63,4.16,{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},15.61,null,null,-6.79,-9.95,-11.081,0,"DEIV"]
[22631,474.31658,"C21H42N6O6","Ile-Lys-Lys-Ser",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CCCCN)C(N[C@@H](CCCCN)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-6.48,-11.65,{"v":3,"d":"3.00"},0.61,18,0,0,0.017,474.32,8,9,null,10.5,{"v":9.9,"d":"9.90"},{"v":8.2,"d":"8.20"},{"v":-2.9,"d":"-2.90"},null,null,{"v":3.3,"d":"3.30"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":15.8,"d":"15.80"},{"$nulls":4},{"v":-12.29,"d":"-12.290"},{"v":-10.28,"d":"-10.280"},-7.875,0,"IKKS"]
[22656,475.18894,"C22H29N5O5S","Ala-Trp-Cys-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CS)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-4.66,-3.47,{"v":1,"d":"1.00"},0.54,9,2,0,0.013,475.19,6,6,null,8.1,{"v":-9.6,"d":"-9.60"},{"$nulls":4},{"v":3.4,"d":"3.40"},{"v":10,"d":"10.00"},{"v":14.7,"d":"14.70"},{"v":15.5,"d":"15.50"},{"v":16.3,"d":"16.30"},{"v":18.4,"d":"18.40"},null,null,{"v":-4.61,"d":"-4.610"},{"v":-4.27,"d":"-4.270"},-3.729,0,"AWCP"]
[22721,475.28284,"C21H41N5O5S","Lys-Met-Val-Val",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCCN)C(N[C@@H](CCSC)C(N[C@@H](C(C)C)C(N[C@@H](C(C)C)C(O)=O)=O)=O)=O",-4.7,-6.21,{"v":2,"d":"2.00"},0.45,16,0,0,0.013,475.28,6,7,null,10.2,{"v":8.1,"d":"8.10"},{"v":-3.4,"d":"-3.40"},{"$nulls":3},{"v":3.6,"d":"3.60"},{"v":14.7,"d":"14.70"},{"v":15.4,"d":"15.40"},{"v":16,"d":"16.00"},{"$nulls":4},{"v":-7.31,"d":"-7.310"},{"v":-6.65,"d":"-6.650"},-4.699,0,"KMVV"]
[22751,476.20532,"C18H32N6O7S","Ala-Met-Gln-Gln",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CCSC)C(N[C@@H](CCC(N)=O)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-8.49,-7.26,{"v":1,"d":"1.00"},0.58,16,0,0,0.015,476.21,7,8,null,8.1,{"v":-0.7,"d":"-0.70"},{"v":-1.3,"d":"-1.30"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":14.5,"d":"14.50"},{"v":15,"d":"15.00"},{"v":15.5,"d":"15.50"},{"v":16,"d":"16.00"},{"$nulls":3},{"v":-8.44,"d":"-8.440"},{"v":-8.04,"d":"-8.040"},-7.433,0,"AMQQ"]
[22786,476.24957,"C21H32N8O5","Ala-Leu-His-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CC(C)C)C(N[C@@H](CC1=CNC=N1)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-5.14,-7.43,{"v":3,"d":"3.00"},0.69,13,2,0,0.015,476.25,7,8,null,8.1,{"v":6.8,"d":"6.80"},{"v":6.2,"d":"6.20"},{"$nulls":3},{"v":3.1,"d":"3.10"},{"v":12.8,"d":"12.80"},{"v":13.4,"d":"13.40"},{"v":14.8,"d":"14.80"},{"v":15.4,"d":"15.40"},{"$nulls":3},{"v":-6.88,"d":"-6.880"},{"v":-5.14,"d":"-5.140"},-5.278,0,"ALHH"]
[22811,476.33242,"C29H48O3S","[ST dimethyl(3:0)] (5Z,7E)-(1S,3R,20R)-26,27-dimethyl-24a-homo-9,10-seco-22-thia-5,7,10(19)-cholestatriene-1,3,25-triol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020424",{"$nulls":5},"GNEXJYOKNRBVDF-YBBVPDDNSA-N",{"$nulls":30},0]
[22852,477.20843,"C19H27N9O6","Ala-Asn-His-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CC(N)=O)C(N[C@@H](CC1=CNC=N1)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-7.84,-10.12,{"v":3,"d":"3.00"},0.68,13,2,0,0.017,477.21,8,9,null,8.1,{"v":6.8,"d":"6.80"},{"v":6.2,"d":"6.20"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":12.8,"d":"12.80"},{"v":13.4,"d":"13.40"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"$nulls":3},{"v":-9.58,"d":"-9.580"},{"v":-7.84,"d":"-7.840"},-7.981,0,"ANHH"]
[22917,478.15559,"C18H30N4O7S2","Glu-Met-Cys-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CCSC)C(N[C@@H](CS)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-4.89,-4.69,{"v":1,"d":"1.00"},0.86,13,0,0,0.013,478.16,6,8,null,8.1,{"v":-9.6,"d":"-9.60"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":4,"d":"4.00"},{"v":10,"d":"10.00"},{"v":14.6,"d":"14.60"},{"v":15.4,"d":"15.40"},{"v":18.4,"d":"18.40"},null,null,{"v":-6.13,"d":"-6.130"},{"v":-7.52,"d":"-7.520"},-8.317,0,"EMCP"]
[22958,478.22499,"C23H34N4O5S","Ile-Phe-Cys-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CS)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-3.5,-2.23,{"v":1,"d":"1.00"},0.53,11,1,0,{"v":0.01,"d":"0.010"},478.22,5,6,null,8.2,{"v":-3.8,"d":"-3.80"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":10,"d":"10.00"},{"v":14.8,"d":"14.80"},{"v":15.6,"d":"15.60"},{"v":18.4,"d":"18.40"},{"$nulls":3},{"v":-3.43,"d":"-3.430"},{"v":-3.12,"d":"-3.120"},{"v":-2.51,"d":"-2.510"},0,"IFCP"]
[22983,478.28316,"C29H38N2O4","Dehydroemetine",null,6,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07996",{"$nulls":3},"4914-30-1",null,840,"XXLZPUYGHQWHRN-RPBOFIJWSA-N","CCC1=C(C[C@H]2NCCc3cc(OC)c(OC)cc23)C[C@@H]2N(CCc3cc(OC)c(OC)cc23)C1",4.12,-2.47,{"v":2,"d":"2.00"},{"v":0,"d":"0.00"},7,2,0,0.002,478.28,1,6,null,9.3,{"v":7.4,"d":"7.40"},{"v":-4.4,"d":"-4.40"},{"v":-4.9,"d":"-4.90"},{"v":-5.3,"d":"-5.30"},{"$nulls":9},{"v":-0.89,"d":"-0.890"},{"v":1.96,"d":"1.960"},3.646,0]
[23008,479.18385,"C21H29N5O6S","Asn-Phe-Cys-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CS)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-5.22,-4.9,{"v":1,"d":"1.00"},0.53,11,1,0,0.013,479.18,6,7,null,7,{"v":-2.6,"d":"-2.60"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":10,"d":"10.00"},{"v":14.6,"d":"14.60"},{"v":15.3,"d":"15.30"},{"v":15.9,"d":"15.90"},{"$nulls":3},{"v":-5.24,"d":"-5.240"},{"v":-5.21,"d":"-5.210"},-5.231,0,"NFCP"]
[23049,479.25325,"C26H33N5O4","Lys-Phe-Trp",null,21,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"NCCCC[C@H](N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O",-3.16,-4.64,{"v":2,"d":"2.00"},0.44,13,3,0,0.013,479.25,6,6,null,10.2,{"v":8.1,"d":"8.10"},{"v":-4,"d":"-4.00"},{"$nulls":3},{"v":3.6,"d":"3.60"},{"v":14.9,"d":"14.90"},{"v":15.7,"d":"15.70"},{"v":16.3,"d":"16.30"},{"$nulls":4},{"v":-5.25,"d":"-5.250"},{"v":-4.79,"d":"-4.790"},-3.158,0,"KFW"]
[23113,480.22201,"C22H32N4O8","Asp-Phe-Thr-Val",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H]([C@H](O)C)C(N[C@@H](C(C)C)C(O)=O)=O)=O)=O",-3.98,-3.8,{"v":1,"d":"1.00"},0.98,13,1,0,0.015,480.22,7,9,null,8.2,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":3.8,"d":"3.80"},{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},null,null,{"v":-5.26,"d":"-5.260"},{"v":-6.72,"d":"-6.720"},-7.517,0,"DFTV"]
[23138,480.2584,"C23H36N4O7","Thr-Val-Val-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@H](O)C)C(N[C@@H](C(C)C)C(N[C@@H](C(C)C)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-3.8,-3.06,{"v":1,"d":"1.00"},0.57,12,1,0,0.015,480.26,7,8,null,7.6,{"v":-2.9,"d":"-2.90"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":9.5,"d":"9.50"},{"v":14.3,"d":"14.30"},{"v":14.9,"d":"14.90"},{"v":15.4,"d":"15.40"},{"v":15.9,"d":"15.90"},null,null,{"v":-3.88,"d":"-3.880"},{"v":-3.53,"d":"-3.530"},-3.352,0,"TVVY"]
[23179,481.18088,"C20H27N5O9","Asn-Phe-Asp-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC(O)=O)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-7.01,-7.37,{"v":1,"d":"1.00"},1.12,14,1,0,0.017,481.18,8,10,null,7,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":3,"d":"3.00"},{"v":3.8,"d":"3.80"},{"v":14.2,"d":"14.20"},{"v":14.8,"d":"14.80"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},null,null,{"v":-9.42,"d":"-9.420"},{"v":-10.61,"d":"-10.610"},-10.724,0,"NFDS"]
[23244,482.15051,"C17H30N4O8S2","Glu-Met-Thr-Cys",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CCSC)C(N[C@@H]([C@H](O)C)C(N[C@@H](CS)C(O)=O)=O)=O)=O",-5.84,-5.63,{"v":1,"d":"1.00"},0.89,15,0,0,0.017,482.15,8,9,null,8.1,{"v":-2.9,"d":"-2.90"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":4,"d":"4.00"},{"v":10.1,"d":"10.10"},{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},null,{"v":-7.09,"d":"-7.090"},{"v":-8.44,"d":"-8.440"},-9.213,0,"EMTC"]
[23285,482.25159,"C25H38O9","11-beta-hydroxyandrosterone-3-glucuronide",null,6,null,null,"KEGG_HMDB",{"$nulls":4},"HMDB10351",{"$nulls":4},"BRPLOVMHAFXVOQ-HUMIJZDLSA-N","C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@@H](CC[C@]34C)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H]1CCC2=O",1.01,0.69,{"v":0,"d":"0.00"},0.52,3,0,0,{"v":0.01,"d":"0.010"},482.25,5,9,null,-2.9,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4.1,"d":"-4.10"},null,{"v":3.5,"d":"3.50"},{"v":12.2,"d":"12.20"},{"v":13.3,"d":"13.30"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":19.8,"d":"19.80"},null,null,{"v":-1.02,"d":"-1.020"},{"v":-2.38,"d":"-2.380"},-2.517,0]
[23310,483.17877,"C20H29N5O7S","Ala-Cys-Gln-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CS)C(N[C@@H](CCC(N)=O)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-6.58,-5.36,{"v":1,"d":"1.00"},0.59,13,1,0,0.017,483.18,8,8,null,8.1,{"v":-6,"d":"-6.00"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":9.4,"d":"9.40"},{"v":10.1,"d":"10.10"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.8,"d":"15.80"},null,null,{"v":-6.53,"d":"-6.530"},{"v":-6.13,"d":"-6.130"},-5.682,0,"ACQY"]
[23330,483.24415,"C20H33N7O7","Gln-Thr-Val-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(N)=O)C(N[C@@H]([C@H](O)C)C(N[C@@H](C(C)C)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-6.79,-8.03,{"v":2,"d":"2.00"},0.64,14,1,0,0.017,483.24,8,9,null,7.9,{"v":6.5,"d":"6.50"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":13.1,"d":"13.10"},{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":15.1,"d":"15.10"},{"v":15.7,"d":"15.70"},null,null,{"v":-7.7,"d":"-7.700"},{"v":-6.75,"d":"-6.750"},-7.001,0,"QTVH"]
[23375,484.2104,"C20H32N6O6S","His-Met-Thr-Pro",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC1=CNC=N1)C(N[C@@H](CCSC)C(N[C@@H]([C@H](O)C)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-6.27,-6.65,{"v":2,"d":"2.00"},0.55,12,1,0,0.012,484.21,6,8,null,7.6,{"v":6.1,"d":"6.10"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":13.1,"d":"13.10"},{"v":14.3,"d":"14.30"},{"v":14.8,"d":"14.80"},{"v":15.4,"d":"15.40"},{"v":16.8,"d":"16.80"},null,null,{"v":-6.82,"d":"-6.820"},{"v":-6.12,"d":"-6.120"},-5.868,0,"HMTP"]
[23440,485.2598,"C20H35N7O7","Asn-Lys-Gln-Pro",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CCCCN)C(N[C@@H](CCC(N)=O)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-9.41,-11.01,{"v":2,"d":"2.00"},{"v":0.6,"d":"0.60"},15,0,0,0.014,485.26,7,9,null,10.2,{"v":7,"d":"7.00"},{"v":-1,"d":"-1.00"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":14.5,"d":"14.50"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},{"v":16.2,"d":"16.20"},{"$nulls":3},{"v":-11.39,"d":"-11.390"},{"v":-10.84,"d":"-10.840"},-9.413,0,"NKQP"]
[23481,486.17909,"C28H26N2O6","Haplodimerine",null,5.5,null,null,"KEGG",null,null,"C10691",{"$nulls":3},"120931-43-3",null,null,"ZTSCGHFGGQONGE-XHFAZCCNSA-N","COc1ccc2c(OC)c3[C@H]4[C@@H](Oc3nc2c1OC)[C@@H]1[C@H]4C2=C(OC1(C)C)c1ccccc1NC2=O",3,2.93,0.16,{"v":0,"d":"0.00"},3,4,0,0.002,486.18,1,7,null,2.8,{"v":-1,"d":"-1.00"},{"v":-6.6,"d":"-6.60"},{"v":-7.2,"d":"-7.20"},{"v":-7.7,"d":"-7.70"},null,{"v":12.8,"d":"12.80"},{"$nulls":7},{"v":3,"d":"3.000"},{"v":3,"d":"3.000"},3.002,0]
[23506,486.22605,"C20H34N6O6S","Ile-Met-Ser-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CCSC)C(N[C@@H](CO)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-5.21,-6.26,{"v":2,"d":"2.00"},0.68,15,1,0,0.014,486.23,7,8,null,8.2,{"v":6.5,"d":"6.50"},{"v":-2.8,"d":"-2.80"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":13.1,"d":"13.10"},{"v":14.3,"d":"14.30"},{"v":14.8,"d":"14.80"},{"v":15.3,"d":"15.30"},{"v":15.8,"d":"15.80"},null,null,{"v":-6.14,"d":"-6.140"},{"v":-5.14,"d":"-5.140"},-5.192,0,"IMSH"]
[23531,486.30535,"C23H42N4O7","Glu-Leu-Leu-Leu",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CC(C)C)C(N[C@@H](CC(C)C)C(O)=O)=O)=O)=O",-1.82,-1.71,{"v":1,"d":"1.00"},0.74,16,0,0,0.012,486.31,6,8,null,8.1,{"v":-3.3,"d":"-3.30"},{"$nulls":4},{"v":3.5,"d":"3.50"},{"v":4.1,"d":"4.10"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-3,"d":"-3.000"},{"v":-4.61,"d":"-4.610"},-5.482,0,"ELLL"]
[23572,487.23906,"C19H33N7O8","Glu-Pro-Ser-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N1[C@@H](CCC1)C(N[C@@H](CO)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-8.66,-9.12,{"v":2,"d":"2.00"},0.96,14,0,0,0.016,487.24,8,12,null,11.3,{"v":8.1,"d":"8.10"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":3.9,"d":"3.90"},{"v":14.5,"d":"14.50"},{"v":15.2,"d":"15.20"},{"$nulls":4},{"v":-8.66,"d":"-8.660"},{"v":-8.72,"d":"-8.720"},-9.421,0,"EPSR"]
[23637,488.19071,"C23H28N4O8","Ser-Gly-Tyr-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CO)C(NCC(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-5.19,-4.48,{"v":1,"d":"1.00"},0.59,12,2,0,0.016,488.19,8,9,null,7.5,{"v":-2.8,"d":"-2.80"},{"v":-6,"d":"-6.00"},{"v":-6,"d":"-6.00"},null,null,{"v":3.3,"d":"3.30"},{"v":9.2,"d":"9.20"},{"v":9.8,"d":"9.80"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},{"v":15.4,"d":"15.40"},{"v":16,"d":"16.00"},null,{"v":-5.25,"d":"-5.250"},{"v":-4.9,"d":"-4.900"},-4.875,0,"SGYY"]
[23667,488.23833,"C23H32N6O6","Ala-Val-Tyr-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](C(C)C)C(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-3.79,-4.94,{"v":2,"d":"2.00"},0.68,12,2,0,0.014,488.24,7,8,null,8.1,{"v":6.5,"d":"6.50"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":9.5,"d":"9.50"},{"v":13.1,"d":"13.10"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.8,"d":"15.80"},null,null,{"v":-4.72,"d":"-4.720"},{"v":-3.74,"d":"-3.740"},-3.991,0,"AVYH"]
[23702,488.28595,"C23H36N8O4","Lys-Trp-Arg",null,21,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"NCCCC[C@H](N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O",-3.32,-9.28,{"v":3,"d":"3.00"},0.49,15,2,0,0.016,488.29,8,9,null,11.3,{"v":10.2,"d":"10.20"},{"v":8.1,"d":"8.10"},{"v":-3,"d":"-3.00"},null,null,{"v":3.5,"d":"3.50"},{"v":14.9,"d":"14.90"},{"v":15.6,"d":"15.60"},{"$nulls":5},{"v":-8.6,"d":"-8.600"},{"v":-6.5,"d":"-6.500"},-4.369,0,"KWR"]
[23727,488.38656,"C31H52O4","[ST dimethyl(4:0/4:0)] (5Z,7E)-(1S,3R,20R,22R)-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,"LMST03020507",{"$nulls":5},"HWBWUXXZEMEUDR-JLZLKMPJSA-N",{"$nulls":30},0]
[23768,489.25471,"C19H35N7O8","Arg-Thr-Val-Asp",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H]([C@H](O)C)C(N[C@@H](C(C)C)C(N[C@@H](CC(O)=O)C(O)=O)=O)=O)=O",-11.57,-9.51,{"v":2,"d":"2.00"},0.75,15,0,0,0.018,489.25,9,12,null,11.2,{"v":7.8,"d":"7.80"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.1,"d":"3.10"},{"v":5,"d":"5.00"},{"v":15.1,"d":"15.10"},{"$nulls":5},{"v":-11.16,"d":"-11.160"},{"v":-12.32,"d":"-12.320"},-12.515,0,"RTVD"]
[23833,490.22097,"C19H34N6O7S","Asn-Leu-Met-Asn",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CCSC)C(N[C@@H](CC(N)=O)C(O)=O)=O)=O)=O",-6.78,-6.44,{"v":1,"d":"1.00"},0.55,16,0,0,0.014,490.22,7,8,null,7,{"$nulls":5},{"v":3.4,"d":"3.40"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":15.7,"d":"15.70"},{"v":16.2,"d":"16.20"},null,null,{"v":-6.8,"d":"-6.800"},{"v":-6.74,"d":"-6.740"},-6.711,0,"NLMN"]
[23858,490.24343,"C17H34N10O5S","Arg-Cys-Gly-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CS)C(NCC(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-8.25,-12.27,{"v":3,"d":"3.00"},0.56,16,0,0,{"v":0.02,"d":"0.020"},490.24,10,12,null,11.6,{"v":11,"d":"11.00"},{"v":7.8,"d":"7.80"},{"v":-2.8,"d":"-2.80"},{"v":-3.5,"d":"-3.50"},null,{"v":3.4,"d":"3.40"},{"v":9.9,"d":"9.90"},{"$nulls":6},{"v":-11.35,"d":"-11.350"},{"v":-9.65,"d":"-9.650"},-8.798,0,"RCGR"]
[23899,491.17915,"C24H29NO10","Demethylalangiside",{"$nulls":3},"Biosynthesis of Secondary Metabolites","KEGG","Indole and ipecac alkaloid biosynthesis","map00901","C11813",{"$nulls":3},"47763-23-5",null,null,"ODZVWJRTEQQVCO-RJRDEGSCSA-N","OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@H]4N(CCc5cc(O)c(O)cc45)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O",-0.65,-0.67,0.04,{"v":0,"d":"0.00"},4,1,0,0.012,491.18,6,10,null,2.1,{"v":-3,"d":"-3.00"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},null,{"v":9.2,"d":"9.20"},{"v":12.1,"d":"12.10"},{"v":12.7,"d":"12.70"},{"v":13.3,"d":"13.30"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},null,null,{"v":-0.65,"d":"-0.650"},{"v":-0.66,"d":"-0.660"},-0.866,0]
[23931,491.22408,"C20H29N9O6","Ala-Gln-His-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CCC(N)=O)C(N[C@@H](CC1=CNC=N1)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-7.55,-9.85,{"v":3,"d":"3.00"},0.69,14,2,0,0.016,491.22,8,9,null,8.1,{"v":6.8,"d":"6.80"},{"v":6.2,"d":"6.20"},{"$nulls":3},{"v":3.1,"d":"3.10"},{"v":12.8,"d":"12.80"},{"v":13.4,"d":"13.40"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"$nulls":3},{"v":-9.3,"d":"-9.300"},{"v":-7.55,"d":"-7.550"},-7.692,0,"AQHH"]
[23964,491.31077,"C25H41N5O5","Lys-Phe-Val-Val",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCCN)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](C(C)C)C(N[C@@H](C(C)C)C(O)=O)=O)=O)=O",-3.69,-5.19,{"v":2,"d":"2.00"},0.43,15,1,0,0.012,491.31,6,7,null,10.2,{"v":8.1,"d":"8.10"},{"v":-3.4,"d":"-3.40"},{"$nulls":3},{"v":3.6,"d":"3.60"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":16,"d":"16.00"},{"$nulls":4},{"v":-6.28,"d":"-6.280"},{"v":-5.64,"d":"-5.640"},-3.694,0,"KFVV"]
[24029,492.25119,"C30H36O6","[Fv hydroxy(4:0/9:1)] 5,7,2',4'-Tetrahydroxy-8-prenyl-6-geranylflavanone",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140496",{"$nulls":5},"MSLVKOCWDVHASC-XBPZWBIKSA-N",{"$nulls":30},0]
[24054,493.14786,"C17H27N5O10S","Glu-Asp-Cys-Gln",null,15,null,"Peptide(tetra-)","Peptides","Acidic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC(O)=O)C(N[C@@H](CS)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-7.32,-7.49,{"v":1,"d":"1.00"},{"v":1.4,"d":"1.40"},16,0,0,0.018,493.15,9,11,null,8.1,{"v":-9.6,"d":"-9.60"},{"$nulls":4},{"v":3.1,"d":"3.10"},{"v":3.6,"d":"3.60"},{"v":4.1,"d":"4.10"},{"v":10,"d":"10.00"},{"v":14.3,"d":"14.30"},{"v":14.9,"d":"14.90"},{"v":15.4,"d":"15.40"},null,{"v":-10.53,"d":"-10.530"},{"v":-13.49,"d":"-13.490"},-14.565,0,"EDCQ"]
[24095,493.25365,"C23H35N5O7","Asn-Leu-Phe-Thr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H]([C@H](O)C)C(O)=O)=O)=O)=O",-4.93,-4.61,{"v":1,"d":"1.00"},0.54,14,1,0,0.014,493.25,7,8,null,7,{"v":-3,"d":"-3.00"},{"$nulls":4},{"v":3.4,"d":"3.40"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":15.8,"d":"15.80"},{"v":16.3,"d":"16.30"},null,null,{"v":-4.95,"d":"-4.950"},{"v":-4.91,"d":"-4.910"},-4.887,0,"NLFT"]
[24160,494.21991,"C23H34N4O6S","Ile-Cys-Pro-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CS)C(N1[C@@H](CCC1)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-3.87,-2.57,{"v":1,"d":"1.00"},0.57,11,1,0,0.012,494.22,6,7,null,8.2,{"v":-6,"d":"-6.00"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":9.4,"d":"9.40"},{"v":10.1,"d":"10.10"},{"v":14.8,"d":"14.80"},{"v":15.4,"d":"15.40"},{"v":18.4,"d":"18.40"},null,null,{"v":-3.8,"d":"-3.800"},{"v":-3.45,"d":"-3.450"},-2.931,0,"ICPY"]
[24185,494.26684,"C30H38O6","[Fv hydroxy(5:0)] 2',4',6',3,4-Pentahydroxy-3'-geranyl-5-prenyldihydrochalcone",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120532",{"$nulls":5},"ZCEVYOUGVBIIAG-KEBDBYFISA-N",{"$nulls":30},0]
[24226,495.19653,"C21H29N5O9","Glu-Gln-Gly-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CCC(N)=O)C(NCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-6.36,-6.14,{"v":1,"d":"1.00"},0.92,15,1,0,0.016,495.2,8,10,null,8.1,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":4,"d":"4.00"},{"v":9.5,"d":"9.50"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"v":15.7,"d":"15.70"},null,null,{"v":-7.62,"d":"-7.620"},{"v":-8.9,"d":"-8.900"},-9.742,0,"EQGY"]
[24268,{"v":495.2961,"d":"495.29610"},"C23H46NO8P","[PC (7:0/8:0)] 1-heptanoyl-2-octanoyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01011241",{"$nulls":5},"LYJPMZOGKKTQCC-UHFFFAOYSA-N",{"$nulls":30},0]
[24291,496.16616,"C18H32N4O8S2","Asp-Met-Met-Thr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](CCSC)C(N[C@@H](CCSC)C(N[C@@H]([C@H](O)C)C(O)=O)=O)=O)=O",-5.04,-5.06,{"v":1,"d":"1.00"},1.06,16,0,0,0.014,496.17,7,9,null,8.2,{"v":-3,"d":"-3.00"},{"$nulls":4},{"v":3.1,"d":"3.10"},{"v":3.7,"d":"3.70"},{"v":14.3,"d":"14.30"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":15.9,"d":"15.90"},null,null,{"v":-6.59,"d":"-6.590"},{"v":-7.99,"d":"-7.990"},-8.759,0,"DMMT"]
[24356,496.30362,"C27H44O8","Pregnanediol-3-glucuronide",null,6,null,null,"KEGG_HMDB",{"$nulls":4},"HMDB10318",{"$nulls":4},"ZFFFJLDTCLJDHL-JQYCEVDMSA-N","C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O",2.33,2.01,{"v":0,"d":"0.00"},0.52,4,0,0,{"v":0.01,"d":"0.010"},496.3,5,8,null,-1.1,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4.1,"d":"-4.10"},null,{"v":3.5,"d":"3.50"},{"v":12.2,"d":"12.20"},{"v":13.3,"d":"13.30"},{"v":14.8,"d":"14.80"},{"v":19,"d":"19.00"},{"v":19.8,"d":"19.80"},null,null,{"v":0.31,"d":"0.310"},{"v":-1.06,"d":"-1.060"},-1.197,0]
[24381,497.21218,"C21H31N5O9","Gln-Thr-Ser-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(N)=O)C(N[C@@H]([C@H](O)C)C(N[C@@H](CO)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-8.33,-7.2,{"v":1,"d":"1.00"},0.69,14,1,0,0.018,497.21,9,10,null,7.9,{"v":-2.8,"d":"-2.80"},{"v":-2.9,"d":"-2.90"},{"v":-6,"d":"-6.00"},null,null,{"v":3.2,"d":"3.20"},{"v":9.5,"d":"9.50"},{"v":14.1,"d":"14.10"},{"v":14.5,"d":"14.50"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":15.7,"d":"15.70"},null,{"v":-8.32,"d":"-8.320"},{"v":-7.77,"d":"-7.770"},-7.353,0,"QTSY"]
[24422,498.18227,"C18H26N8O9","Asn-Asn-Asp-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CC(N)=O)C(N[C@@H](CC(O)=O)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-11.45,-10.93,{"v":2,"d":"2.00"},1.21,15,1,0,0.018,498.18,9,11,null,7.2,{"v":6.4,"d":"6.40"},{"$nulls":4},{"v":2.9,"d":"2.90"},{"v":3.6,"d":"3.60"},{"v":13.1,"d":"13.10"},{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":15.4,"d":"15.40"},null,null,{"v":-11.48,"d":"-11.480"},{"v":-12.29,"d":"-12.290"},-13.133,0,"NNDH"]
[24447,498.22537,"C28H34O8","Drummondin A",null,5.5,null,null,"KEGG",null,null,"C09004",{"$nulls":3},"119171-76-5",null,null,"GRJLTYRIUXPFPO-UHFFFAOYSA-N","CCCC(=O)C1=C(O)C(Cc2c(O)c3C=CC(C)(C)Oc3c(C(=O)CCC)c2O)=C(O)C(C)(C)C1=O",5.41,5.41,{"v":0,"d":"0.00"},0.01,8,1,0,0.008,498.23,4,8,null,-4.3,{"v":-5,"d":"-5.00"},{"v":-6.5,"d":"-6.50"},{"v":-7,"d":"-7.00"},{"v":-7.2,"d":"-7.20"},null,{"v":5.4,"d":"5.40"},{"v":6.9,"d":"6.90"},{"v":7.6,"d":"7.60"},{"v":10.8,"d":"10.80"},{"v":17.8,"d":"17.80"},{"$nulls":3},{"v":5.08,"d":"5.080"},{"v":2.66,"d":"2.660"},-1.149,0]
[24512,499.27947,"C26H37N5O5","Pro-Trp-Val-Val",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N1[C@@H](CCC1)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](C(C)C)C(N[C@@H](C(C)C)C(O)=O)=O)=O)=O",-3.7,-1.64,{"v":1,"d":"1.00"},{"v":0.4,"d":"0.40"},11,2,0,0.012,499.28,6,6,null,9.5,{"v":-3.4,"d":"-3.40"},{"$nulls":4},{"v":3.7,"d":"3.70"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":15.8,"d":"15.80"},{"v":16.4,"d":"16.40"},{"$nulls":3},{"v":-3.16,"d":"-3.160"},{"v":-3.55,"d":"-3.550"},-2.321,0,"PWVV"]
[24532,500.15433,"C23H24N4O9","Nocardicin A",{"$nulls":4},"KEGG_Metacyc",null,null,"C01941",null,null,"NOCARDICIN-A","39391-39-4",7604,null,"CTNZOGJNVIFEBA-UPSUJEDGSA-N","N[C@H](CCOc1ccc(cc1)C(=N\\O)\\C(=O)N[C@H]1CN([C@@H](C(O)=O)c2ccc(O)cc2)C1=O)C(O)=O",-2.6,-2.99,{"v":1,"d":"1.00"},1.71,11,2,0,0.012,500.15,6,11,null,9.1,{"v":-0.1,"d":"-0.10"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":1.7,"d":"1.70"},{"v":3.1,"d":"3.10"},{"v":6.2,"d":"6.20"},{"v":9.7,"d":"9.70"},{"v":16.6,"d":"16.60"},{"v":16.8,"d":"16.80"},null,null,{"v":-4.89,"d":"-4.890"},{"v":-7.06,"d":"-7.060"},-8.467,0]
[24577,500.30708,"C21H40N8O6","Tuftsin",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB05770",{"$nulls":4},"IESDGNYHXIOKRW-NNFXCFJSSA-N","C[C@@H](O)[C@H](N)C(=O)NC(CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O",-6.53,-12.21,{"v":3,"d":"3.00"},0.54,15,0,0,0.018,500.31,9,11,null,12,{"v":10.2,"d":"10.20"},{"v":7.6,"d":"7.60"},{"v":-0.7,"d":"-0.70"},{"v":-2.9,"d":"-2.90"},null,{"v":3.4,"d":"3.40"},{"v":14.6,"d":"14.60"},{"v":15.4,"d":"15.40"},{"$nulls":5},{"v":-11.53,"d":"-11.530"},{"v":-9.46,"d":"-9.460"},-7.679,0]
[24618,501.25471,"C20H35N7O8","Glu-Thr-Pro-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H]([C@H](O)C)C(N1[C@@H](CCC1)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-8.24,-8.65,{"v":2,"d":"2.00"},1.02,14,0,0,0.016,501.25,8,12,null,11.3,{"v":8.1,"d":"8.10"},{"v":-2.9,"d":"-2.90"},{"v":-3,"d":"-3.00"},null,null,{"v":3.1,"d":"3.10"},{"v":3.8,"d":"3.80"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"$nulls":4},{"v":-8.25,"d":"-8.250"},{"v":-8.3,"d":"-8.300"},-9.001,0,"ETPR"]
[24643,501.29512,"C26H39N5O5","Ala-Leu-Leu-Trp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CC(C)C)C(N[C@@H](CC(C)C)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)=O)=O)=O",-2.2,-1.14,{"v":1,"d":"1.00"},0.36,13,2,0,0.012,501.3,6,6,null,8.1,{"v":-3.3,"d":"-3.30"},{"$nulls":4},{"v":3.8,"d":"3.80"},{"v":14.8,"d":"14.80"},{"v":15.3,"d":"15.30"},{"v":15.8,"d":"15.80"},{"v":16.4,"d":"16.40"},{"$nulls":3},{"v":-2.13,"d":"-2.130"},{"v":-1.98,"d":"-1.980"},-1.496,0,"ALLW"]
[24708,502.25735,"C21H38N6O6S","Gln-Lys-Met-Pro",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(N)=O)C(N[C@@H](CCCCN)C(N[C@@H](CCSC)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-7.34,-8.93,{"v":2,"d":"2.00"},0.53,16,0,0,0.012,502.26,6,8,null,10.2,{"v":7.9,"d":"7.90"},{"v":-1,"d":"-1.00"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":14.7,"d":"14.70"},{"v":15.4,"d":"15.40"},{"v":16,"d":"16.00"},{"$nulls":4},{"v":-9.95,"d":"-9.950"},{"v":-9.19,"d":"-9.190"},-7.342,0,"QKMP"]
[24749,502.40221,"C32H54O4","[ST dimethyl(3:0)] (5Z,7E)-(1S,3R,20S)-20-ethoxy-26,27-dimethyl-24a-homo-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020525",{"$nulls":5},"BMSWFQGRAYAOJE-VJOAKPCZSA-N",{"$nulls":30},0]
[24774,503.23398,"C19H33N7O9","Glu-Lys-Asn-Asn",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CCCCN)C(N[C@@H](CC(N)=O)C(N[C@@H](CC(N)=O)C(O)=O)=O)=O)=O",-10.57,-11.09,{"v":2,"d":"2.00"},1.05,18,0,0,0.018,503.23,9,11,null,10.2,{"v":8.1,"d":"8.10"},{"$nulls":4},{"v":3,"d":"3.00"},{"v":3.8,"d":"3.80"},{"v":14.3,"d":"14.30"},{"v":14.9,"d":"14.90"},{"v":15.5,"d":"15.50"},{"$nulls":3},{"v":-10.58,"d":"-10.580"},{"v":-10.64,"d":"-10.640"},-11.495,0,"EKNN"]
[24815,503.28899,"C21H41N7O5S","Arg-Ile-Cys-Ile",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H]([C@@H](C)CC)C(N[C@@H](CS)C(N[C@@H]([C@@H](C)CC)C(O)=O)=O)=O)=O",-5.63,-6.21,{"v":2,"d":"2.00"},0.55,16,0,0,0.016,503.29,8,9,null,11.27,7.77,-2.98,-9.63,null,null,{"v":3.4,"d":"3.40"},9.94,14.98,15.86,{"$nulls":4},-7.08,-6.16,-5.627,0,"RICI"]
[24869,504.19686,"C22H28N6O8","Asp-Phe-Ser-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CO)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-7.77,-6.79,{"v":2,"d":"2.00"},1.16,14,2,0,0.016,504.2,8,10,null,8.2,{"v":6.5,"d":"6.50"},{"$nulls":4},{"v":3,"d":"3.00"},{"v":3.7,"d":"3.70"},{"v":13.1,"d":"13.10"},{"v":14.3,"d":"14.30"},{"v":14.9,"d":"14.90"},{"v":15.4,"d":"15.40"},null,null,{"v":-8.04,"d":"-8.040"},{"v":-8.54,"d":"-8.540"},-9.229,0,"DFSH"]
[24904,504.24448,"C22H32N8O6","Arg-Trp-Gly-Ser",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(NCC(N[C@@H](CO)C(O)=O)=O)=O)=O",-7.82,-8.97,{"v":2,"d":"2.00"},0.71,14,2,0,0.018,504.24,9,10,null,11.3,{"v":7.8,"d":"7.80"},{"v":-2.9,"d":"-2.90"},{"v":-3,"d":"-3.00"},null,null,{"v":3.1,"d":"3.10"},{"v":14.8,"d":"14.80"},{"v":15.4,"d":"15.40"},{"$nulls":5},{"v":-9.98,"d":"-9.980"},{"v":-9.39,"d":"-9.390"},{"v":-8.61,"d":"-8.610"},0,"RWGS"]
[24945,504.38147,"C31H52O5","[ST hydroxy(3:0)] (5Z,7E)-(1R,2R,3R)-2-(4-hydroxybutoxy)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020508",{"$nulls":5},"WONSAWOUOLMNHF-FCDOGPSYSA-N",{"$nulls":30},0]
[24970,505.21726,"C23H31N5O8","Glu-Phe-Asn-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC(N)=O)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-5.4,-5.19,{"v":1,"d":"1.00"},0.93,13,1,0,0.012,505.22,6,9,null,8.1,{"v":-2.3,"d":"-2.30"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":3.9,"d":"3.90"},{"v":14.5,"d":"14.50"},{"v":15.2,"d":"15.20"},{"v":15.9,"d":"15.90"},{"$nulls":3},{"v":-6.67,"d":"-6.670"},{"v":-8.03,"d":"-8.030"},-8.769,0,"EFNP"]
[25035,506.14243,"C24H26O12","[Fv] Okanin 4-methyl ether 4'-(6''-acetylglucoside)",null,5.5,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120170",{"$nulls":5},"UXSYWTOYZVPKHE-OXXGOWNMSA-N",{"$nulls":30},0]
[25076,506.23766,"C24H34N4O8","Ile-Asp-Pro-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CC(O)=O)C(N1[C@@H](CCC1)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-3.59,-3.26,{"v":1,"d":"1.00"},0.81,12,1,0,0.012,506.24,6,9,null,8.2,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":4.1,"d":"4.10"},{"v":9.5,"d":"9.50"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":17.9,"d":"17.90"},null,null,{"v":-4.97,"d":"-4.970"},{"v":-6.33,"d":"-6.330"},-6.923,0,"IDPY"]
[25101,506.27405,"C25H38N4O7","Ile-Leu-Phe-Asp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CC(C)C)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC(O)=O)C(O)=O)=O)=O)=O",-2.41,-2.03,{"v":1,"d":"1.00"},0.65,15,1,0,0.012,506.27,6,8,null,8.2,{"$nulls":5},{"v":3.3,"d":"3.30"},{"v":5,"d":"5.00"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-3.95,"d":"-3.950"},{"v":-5.29,"d":"-5.290"},-5.593,0,"ILFD"]
[25142,507.21515,"C23H33N5O6S","Cys-Leu-Trp-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H](CC(C)C)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-4.46,-3.53,{"v":1,"d":"1.00"},0.55,13,2,0,0.016,507.22,8,7,null,7.8,{"v":-2.9,"d":"-2.90"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":10,"d":"10.00"},{"v":14.5,"d":"14.50"},{"v":15,"d":"15.00"},{"v":15.4,"d":"15.40"},{"v":15.9,"d":"15.90"},null,null,{"v":-4.45,"d":"-4.450"},{"v":-4.11,"d":"-4.110"},-3.773,0,"CLWS"]
[25167,507.26546,"C27H41NO6S","Epothilone B",null,5.5,null,"Lipids: Polyketides","KEGG_Lipidmaps","Macrolides and lactone polyketides",null,"C12154","LMPK04000041",null,null,"152044-54-7",null,41006,"QXRSDHAAWVKZLJ-PVYNADRNSA-N","C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@H](OC(=O)C[C@@H](O)C(C)(C)C(=O)[C@@H](C)[C@H]1O)C(\\C)=C\\c1csc(C)n1",4.12,4.06,0.14,{"v":0,"d":"0.00"},2,1,0,0.004,507.27,2,6,null,2.7,{"v":-3,"d":"-3.00"},{"v":-3.1,"d":"-3.10"},{"v":-4.2,"d":"-4.20"},{"v":-7,"d":"-7.00"},null,{"v":14.1,"d":"14.10"},{"v":14.7,"d":"14.70"},{"v":17.7,"d":"17.70"},{"$nulls":5},{"v":4.12,"d":"4.120"},{"v":4.12,"d":"4.120"},4.123,0]
[25231,508.2394,"C21H32N8O7","Arg-Asn-Gly-Tyr",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC(N)=O)C(NCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-9.53,-9.7,{"v":2,"d":"2.00"},0.65,15,1,0,0.018,508.24,9,11,null,11.3,{"v":7.8,"d":"7.80"},{"v":-3,"d":"-3.00"},{"v":-6,"d":"-6.00"},null,null,{"v":3.2,"d":"3.20"},{"v":9.5,"d":"9.50"},{"v":14.8,"d":"14.80"},{"v":15.6,"d":"15.60"},{"$nulls":4},{"v":-10.69,"d":"-10.690"},{"v":-10.18,"d":"-10.180"},-9.533,0,"RNGY"]
[25272,509.17579,"C21H27N5O10","Asn-Phe-Asp-Asp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC(O)=O)C(N[C@@H](CC(O)=O)C(O)=O)=O)=O)=O",-6.65,-7.06,{"v":1,"d":"1.00"},1.25,15,1,0,0.016,509.18,8,11,null,7,{"$nulls":5},{"v":2.9,"d":"2.90"},{"v":3.7,"d":"3.70"},{"v":4.8,"d":"4.80"},{"v":14.3,"d":"14.30"},{"v":14.8,"d":"14.80"},{"v":15.4,"d":"15.40"},null,null,{"v":-9.92,"d":"-9.920"},{"v":-12.8,"d":"-12.800"},-13.769,0,"NFDD"]
[25297,509.23867,"C25H31N7O5","Ala-Trp-Pro-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N1[C@@H](CCC1)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-4,-5.09,{"v":2,"d":"2.00"},0.63,10,3,0,0.012,509.24,6,7,null,8.1,{"v":6.5,"d":"6.50"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":13.1,"d":"13.10"},{"v":14.8,"d":"14.80"},{"v":15.3,"d":"15.30"},{"v":16.2,"d":"16.20"},{"$nulls":3},{"v":-4.93,"d":"-4.930"},{"v":-3.95,"d":"-3.950"},-4.085,0,"AWPH"]
[25322,509.29887,"C27H43NO8","Germine",{"$nulls":4},"KEGG",null,null,"C10807",{"$nulls":3},"508-65-6",null,null,"RNPABQVCNAUEIY-GUQYYFCISA-N","C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@@]45O[C@@]6(O)[C@@H](C[C@@H](O)C4[C@]3(O)[C@@H](O)[C@H](O)C1[C@]2(C)O)[C@]5(C)CC[C@@H]6O",-1.51,-4.96,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,0.014,509.3,7,9,null,8,{"v":-2.9,"d":"-2.90"},{"v":-3.2,"d":"-3.20"},{"v":-3.3,"d":"-3.30"},{"v":-3.6,"d":"-3.60"},null,{"v":10.9,"d":"10.90"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14,"d":"14.00"},{"v":14.4,"d":"14.40"},{"v":14.8,"d":"14.80"},{"v":15.3,"d":"15.30"},null,{"v":-3.94,"d":"-3.940"},{"v":-2.18,"d":"-2.180"},-1.551,0]
[25363,510.18967,"C21H30N6O7S","Asn-Phe-Cys-Gln",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CS)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-6.71,-6.37,{"v":1,"d":"1.00"},0.56,15,1,0,0.016,510.19,8,8,null,7,{"v":-1,"d":"-1.00"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":10,"d":"10.00"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},{"v":16,"d":"16.00"},null,null,{"v":-6.73,"d":"-6.730"},{"v":-6.66,"d":"-6.660"},-6.664,0,"NFCQ"]
[25428,511.19144,"C21H29N5O10","Glu-Asn-Ser-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC(N)=O)C(N[C@@H](CO)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-6.73,-6.82,{"v":1,"d":"1.00"},1.04,15,1,0,0.018,511.19,9,11,null,8.1,{"v":-2.8,"d":"-2.80"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":3.1,"d":"3.10"},{"v":3.8,"d":"3.80"},{"v":9.5,"d":"9.50"},{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},null,{"v":-8.37,"d":"-8.370"},{"v":-9.67,"d":"-9.670"},-10.511,0,"ENSY"]
[25470,511.28668,"C21H37N9O6","Arg-Leu-Ser-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC(C)C)C(N[C@@H](CO)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-8.17,-10.42,{"v":3,"d":"3.00"},0.73,16,1,0,0.018,511.29,9,11,null,11.3,{"v":7.8,"d":"7.80"},{"v":6.5,"d":"6.50"},{"v":-3,"d":"-3.00"},null,null,{"v":3.1,"d":"3.10"},{"v":13.1,"d":"13.10"},{"v":15.2,"d":"15.20"},{"$nulls":5},{"v":-11.16,"d":"-11.160"},{"v":-9.72,"d":"-9.720"},-8.925,0,"RLSH"]
[25493,512.21184,"C22H32N4O10","Glu-Thr-Thr-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H]([C@H](O)C)C(N[C@@H]([C@H](O)C)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-5.94,-5.7,{"v":1,"d":"1.00"},0.98,14,1,0,0.018,512.21,9,11,null,8.1,{"v":-2.9,"d":"-2.90"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":3.1,"d":"3.10"},{"v":3.9,"d":"3.90"},{"v":9.5,"d":"9.50"},{"v":14.1,"d":"14.10"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},null,{"v":-7.22,"d":"-7.220"},{"v":-8.45,"d":"-8.450"},-9.275,0,"ETTY"]
[25518,512.26348,"C27H36N4O6","Phe-Phe-Thr-Val",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H]([C@H](O)C)C(N[C@@H](C(C)C)C(O)=O)=O)=O)=O",-2.74,-1.9,{"v":1,"d":"1.00"},0.48,13,2,0,0.012,512.26,6,7,null,7.7,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":3.5,"d":"3.50"},{"v":14.3,"d":"14.30"},{"v":14.8,"d":"14.80"},{"v":15.4,"d":"15.40"},{"v":16,"d":"16.00"},{"$nulls":3},{"v":-2.72,"d":"-2.720"},{"v":-2.46,"d":"-2.460"},-2.164,0,"FFTV"]
[25559,513.23358,"C24H31N7O6","N-Acetylpuromycin",{"$nulls":3},"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Puromycin biosynthesis","map00231","C07032",null,null,"CPD-10091",{"$nulls":3},"LADKVYSQIGJMFP-IYRMOJGWSA-N","COc1ccc(CC(NC(C)=O)C(=O)NC2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1",-0.48,-1.65,1.09,{"v":0,"d":"0.00"},9,3,0,0.008,513.23,4,10,null,5,{"v":2.6,"d":"2.60"},{"v":-1.4,"d":"-1.40"},{"v":-3,"d":"-3.00"},{"v":-3.7,"d":"-3.70"},null,{"v":12.9,"d":"12.90"},{"v":14.3,"d":"14.30"},{"v":14.9,"d":"14.90"},{"v":15.5,"d":"15.50"},{"$nulls":4},{"v":-0.59,"d":"-0.590"},{"v":-0.48,"d":"-0.480"},{"v":-0.48,"d":"-0.480"},0]
[25624,514.26522,"C24H34N8O5","Arg-Trp-Gly-Pro",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(NCC(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-6.5,-7.53,{"v":2,"d":"2.00"},0.62,12,2,0,0.014,514.27,7,9,null,11.3,{"v":7.8,"d":"7.80"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":16.2,"d":"16.20"},{"$nulls":4},{"v":-8.5,"d":"-8.500"},{"v":-8.04,"d":"-8.040"},{"v":-7.29,"d":"-7.290"},0,"RWGP"]
[25665,515.27036,"C21H37N7O8","Gln-Leu-Gln-Gln",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(N)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CCC(N)=O)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-8.9,-7.81,{"v":1,"d":"1.00"},0.58,18,0,0,0.016,515.27,8,9,null,7.9,{"v":-0.5,"d":"-0.50"},{"v":-1,"d":"-1.00"},{"v":-1.5,"d":"-1.50"},null,null,{"v":3.4,"d":"3.40"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":15.7,"d":"15.70"},{"$nulls":4},{"v":-8.87,"d":"-8.870"},{"v":-8.46,"d":"-8.460"},-7.976,0,"QLQQ"]
[25690,515.30675,"C22H41N7O7","Ile-Lys-Gln-Gln",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CCCCN)C(N[C@@H](CCC(N)=O)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-8.12,-9.8,{"v":2,"d":"2.00"},0.63,19,0,0,0.016,515.31,8,9,null,10.2,{"v":8.2,"d":"8.20"},{"v":-0.7,"d":"-0.70"},{"v":-1.3,"d":"-1.30"},null,null,{"v":3.3,"d":"3.30"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.8,"d":"15.80"},{"$nulls":4},{"v":-11.08,"d":"-11.080"},{"v":-10.21,"d":"-10.210"},-8.125,0,"IKQQ"]
[25755,{"v":516.2921,"d":"516.29210"},"C23H36N10O4","Trp-Arg-Arg",null,21,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O",-4.31,-9.46,{"v":3,"d":"3.00"},0.53,15,2,0,0.017,516.29,9,11,null,11.4,{"v":10.7,"d":"10.70"},{"v":7.6,"d":"7.60"},{"v":-2.7,"d":"-2.70"},{"v":-3.3,"d":"-3.30"},null,{"v":3.4,"d":"3.40"},{"$nulls":7},{"v":-8.42,"d":"-8.420"},{"v":-6.73,"d":"-6.730"},-5.682,0,"WRR"]
[25768,516.32715,"C23H44N6O7","Glu-Leu-Lys-Lys",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CCCCN)C(N[C@@H](CCCCN)C(O)=O)=O)=O)=O",-7.64,-10.09,{"v":3,"d":"3.00"},0.89,20,0,0,0.015,516.33,8,10,null,10.5,{"v":9.9,"d":"9.90"},{"v":8.1,"d":"8.10"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":3.9,"d":"3.90"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-9.49,"d":"-9.490"},{"v":-8.34,"d":"-8.340"},-7.636,0,"ELKK"]
[25820,517.29003,"C26H39N5O6","Leu-Leu-Trp-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(C)C)C(N[C@@H](CC(C)C)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-3.59,-2.34,{"v":1,"d":"1.00"},0.55,14,2,0,0.014,517.29,7,7,null,8.1,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":3.4,"d":"3.40"},{"v":14.5,"d":"14.50"},{"v":15,"d":"15.00"},{"v":15.4,"d":"15.40"},{"v":15.8,"d":"15.80"},{"v":16.3,"d":"16.30"},null,null,{"v":-3.53,"d":"-3.530"},{"v":-3.17,"d":"-3.170"},-2.553,0,"LLWS"]
[25845,518.17881,"C26H30O11","Phellamurin",null,5.5,null,null,"KEGG",null,null,"C09808",{"$nulls":3},"52589-11-4",null,null,"GRDZTDZJQRPNCN-YIANMRPHSA-N","CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2C(=O)[C@H](O)[C@H](Oc12)c1ccc(O)cc1",1.58,1.58,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},6,2,0,0.014,518.18,7,11,null,-3,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":8.9,"d":"8.90"},{"v":9.6,"d":"9.60"},{"v":11.9,"d":"11.90"},{"v":12.5,"d":"12.50"},{"v":13.2,"d":"13.20"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},null,{"v":1.58,"d":"1.580"},{"v":1.57,"d":"1.570"},1.195,0]
[25886,518.2489,"C24H34N6O7","His-Leu-Ser-Tyr",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC1=CNC=N1)C(N[C@@H](CC(C)C)C(N[C@@H](CO)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-5.07,-5.47,{"v":2,"d":"2.00"},0.63,14,2,0,0.015,518.25,8,9,null,7.6,{"v":6.1,"d":"6.10"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":9.5,"d":"9.50"},{"v":13.1,"d":"13.10"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},null,null,{"v":-5.7,"d":"-5.700"},{"v":-4.89,"d":"-4.890"},{"v":-4.72,"d":"-4.720"},0,"HLSY"]
[25951,519.23291,"C24H33N5O8","Glu-Trp-Val-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](C(C)C)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-4.28,-4.09,{"v":1,"d":"1.00"},0.83,14,2,0,0.015,519.23,8,9,null,8.1,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":4,"d":"4.00"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":15.8,"d":"15.80"},null,null,{"v":-5.5,"d":"-5.500"},{"v":-6.89,"d":"-6.890"},-7.652,0,"EWVS"]
[25992,519.34207,"C27H45N5O5","Ile-Ile-Lys-Phe",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H]([C@@H](C)CC)C(N[C@@H](CCCCN)C(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O)=O)=O",-2.48,-4.37,{"v":2,"d":"2.00"},0.53,17,1,0,0.012,519.34,6,7,null,10.21,{"v":8.2,"d":"8.20"},-3.21,{"$nulls":3},3.45,14.75,15.27,15.88,{"$nulls":4},-5.06,-3.51,-2.482,0,"IIKF"]
[26017,520.21693,"C24H32N4O9","Glu-Glu-Phe-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CCC(O)=O)C(N[C@@H](CC1=CC=CC=C1)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-4.05,-4.21,{"v":1,"d":"1.00"},1.19,14,1,0,0.012,520.22,6,10,null,8.15,{"v":-4,"d":"-4.00"},{"$nulls":4},3.22,3.73,4.22,{"v":14.5,"d":"14.50"},15.33,{"$nulls":3},-7.12,-10.14,-11.191,0,"EEFP"]
[26049,520.27578,"C23H36N8O6","Ala-Phe-Gln-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CCC(N)=O)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-4.77,-7.89,{"v":2,"d":"2.00"},0.55,16,1,0,0.015,520.28,8,10,null,11.3,{"v":8.1,"d":"8.10"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},{"$nulls":4},{"v":-7.21,"d":"-7.210"},{"v":-5.52,"d":"-5.520"},-4.801,0,"AFQR"]
[26082,521.19442,"C23H31N5O7S","Glu-Met-Trp-Gly",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CCSC)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(NCC(O)=O)=O)=O)=O",-3.95,-3.78,{"v":1,"d":"1.00"},0.81,15,2,0,0.013,521.19,7,8,null,8.1,{"$nulls":5},{"v":3.4,"d":"3.40"},{"v":4,"d":"4.00"},{"v":14.5,"d":"14.50"},{"v":15,"d":"15.00"},{"v":15.5,"d":"15.50"},{"v":16.3,"d":"16.30"},null,null,{"v":-5.17,"d":"-5.170"},{"v":-6.62,"d":"-6.620"},-7.409,0,"EMWG"]
[26147,521.34814,"C26H52NO7P","[PC (18:0)] 2-(6Z-octadecenoyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01050079",{"$nulls":5},"LXHJYOQXXHUOHA-UPTOSOBMSA-N",{"$nulls":30},0]
[26188,522.25121,"C25H38N4O6S","Ile-Met-Pro-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CCSC)C(N1[C@@H](CCC1)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-3.31,-1.98,{"v":1,"d":"1.00"},0.58,13,1,0,{"v":0.01,"d":"0.010"},522.25,5,7,null,8.2,{"v":-3.3,"d":"-3.30"},{"v":-4.4,"d":"-4.40"},{"v":-6,"d":"-6.00"},null,null,{"v":3.4,"d":"3.40"},{"v":9.5,"d":"9.50"},{"v":14.8,"d":"14.80"},{"v":15.4,"d":"15.40"},{"$nulls":4},{"v":-3.23,"d":"-3.230"},{"v":-2.86,"d":"-2.860"},-2.287,0,"IMPY"]
[26213,522.53758,"C35H70O2","[FA (35:0)] pentatriacontanoic acid",null,5,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01010035",{"$nulls":5},"HVUCKZJUWZBJDP-UHFFFAOYSA-N",{"$nulls":30},0]
[26238,523.20536,"C25H33NO11","Deacetylipecoside",{"$nulls":3},"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Indole and ipecac alkaloid biosynthesis","map00901","C07307",null,null,"DEACETYLIPECOSIDE",null,4337,null,"MTAVTRZTGFLKSC-MDXCLUIBSA-N","COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@H]1NCCc2cc(O)c(O)cc12",-0.66,-3.35,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},8,1,0,0.013,523.21,7,11,null,8.8,{"v":-3,"d":"-3.00"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},null,{"v":9.7,"d":"9.70"},{"v":12.1,"d":"12.10"},{"v":12.8,"d":"12.80"},{"v":13.3,"d":"13.30"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},null,null,{"v":-3.19,"d":"-3.190"},{"v":-1.82,"d":"-1.820"},{"v":-0.66,"d":"-0.660"},0]
[26279,{"v":523.3274,"d":"523.32740"},"C25H50NO8P","[PE (11:0/9:0)] 1-undecanoyl-2-nonanoyl-sn-glycero-3-phosphoethanolamine",null,6,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoethanolamines",null,null,"LMGP02010221",{"$nulls":5},"HMUKGCGHZLSZSH-UHFFFAOYSA-N",{"$nulls":30},0]
[26344,524.34347,"C24H44N8O5","His-Leu-Lys-Lys",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC1=CNC=N1)C(N[C@@H](CC(C)C)C(N[C@@H](CCCCN)C(N[C@@H](CCCCN)C(O)=O)=O)=O)=O",-5.2,-11.67,{"v":4,"d":"4.00"},0.45,19,1,0,0.015,524.34,8,9,null,10.5,{"v":9.9,"d":"9.90"},{"v":7.6,"d":"7.60"},{"v":6.1,"d":"6.10"},null,null,{"v":3.6,"d":"3.60"},{"v":13.1,"d":"13.10"},{"v":14.8,"d":"14.80"},{"v":15.4,"d":"15.40"},{"$nulls":4},{"v":-10.11,"d":"-10.110"},{"v":-7.66,"d":"-7.660"},-5.912,0,"HLKK"]
[26386,525.26594,"C21H35N9O7","Arg-Val-Asp-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](C(C)C)C(N[C@@H](CC(O)=O)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-12.18,-10.77,{"v":3,"d":"3.00"},1.25,16,1,0,0.017,525.27,9,12,null,11.2,{"v":7.8,"d":"7.80"},{"v":6.5,"d":"6.50"},{"v":-3,"d":"-3.00"},null,null,{"v":2.8,"d":"2.80"},{"v":3.6,"d":"3.60"},{"v":13.1,"d":"13.10"},{"$nulls":5},{"v":-12.65,"d":"-12.650"},{"v":-12.18,"d":"-12.180"},-12.339,0,"RVDH"]
[26409,526.15472,"C21H26N4O12","Asp-Asp-Asp-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](CC(O)=O)C(N[C@@H](CC(O)=O)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-5.85,-6.28,{"v":1,"d":"1.00"},2.17,15,1,0,0.017,526.15,9,13,null,8.2,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":2.7,"d":"2.70"},{"v":3.2,"d":"3.20"},{"v":3.6,"d":"3.60"},{"v":4.1,"d":"4.10"},{"v":9.5,"d":"9.50"},{"v":14.3,"d":"14.30"},{"v":14.9,"d":"14.90"},null,{"v":-11.2,"d":"-11.200"},{"v":-15.32,"d":"-15.320"},-16.528,0,"DDDY"]
[26474,527.22361,"C23H37N5O5S2","Cys-Lys-Met-Phe",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H](CCCCN)C(N[C@@H](CCSC)C(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O)=O)=O",-4.75,-6.3,{"v":2,"d":"2.00"},0.49,17,1,0,0.013,527.22,7,7,null,10.4,{"v":7.8,"d":"7.80"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":9.8,"d":"9.80"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":15.8,"d":"15.80"},{"$nulls":3},{"v":-7.1,"d":"-7.100"},{"v":-6.09,"d":"-6.090"},-4.751,0,"CKMF"]
[26475,{"v":527.2281,"d":"527.22810"},"C28H29N7O4","Trp-Trp-His",null,21,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O",-1.57,-2.92,{"v":2,"d":"2.00"},0.55,11,5,0,0.013,527.23,7,6,null,7.7,{"v":6.5,"d":"6.50"},{"$nulls":4},{"v":3.4,"d":"3.40"},{"v":13.1,"d":"13.10"},{"v":14.9,"d":"14.90"},{"v":15.7,"d":"15.70"},{"v":16.3,"d":"16.30"},{"$nulls":3},{"v":-2.43,"d":"-2.430"},{"v":-1.58,"d":"-1.580"},{"v":-2.03,"d":"-2.030"},0,"WWH"]
[26540,528.2584,"C27H36N4O7","Ile-Ala-Tyr-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](C)C(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-2.86,-1.54,{"v":1,"d":"1.00"},0.56,13,2,0,0.013,528.26,7,8,null,8.2,{"v":-6,"d":"-6.00"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":9.2,"d":"9.20"},{"v":9.8,"d":"9.80"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":15.9,"d":"15.90"},null,null,{"v":-2.78,"d":"-2.780"},{"v":-2.43,"d":"-2.430"},-1.976,0,"IAYY"]
[26565,528.37477,"C24H48N8O5","Ile-Leu-Lys-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CC(C)C)C(N[C@@H](CCCCN)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-3.02,-8.98,{"v":3,"d":"3.00"},0.51,19,0,0,0.015,528.37,8,10,null,11.3,{"v":10.2,"d":"10.20"},{"v":8.2,"d":"8.20"},{"v":-3,"d":"-3.00"},null,null,{"v":3.5,"d":"3.50"},{"v":14.9,"d":"14.90"},{"v":15.8,"d":"15.80"},{"$nulls":5},{"v":-8.36,"d":"-8.360"},{"v":-6.26,"d":"-6.260"},-4.083,0,"ILKR"]
[26606,529.29724,"C21H39N9O7","Arg-Leu-Asn-Gln",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC(C)C)C(N[C@@H](CC(N)=O)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-9.31,-10.4,{"v":2,"d":"2.00"},0.66,18,0,0,0.017,529.3,9,11,null,11.3,{"v":7.8,"d":"7.80"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":15.7,"d":"15.70"},{"$nulls":4},{"v":-11.39,"d":"-11.390"},{"v":-10.87,"d":"-10.870"},-10.104,0,"RLNQ"]
[26650,530.22643,"C27H34N2O9","3-alpha(S)-Strictosidine",null,6,"TBR","Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Terpenoid biosynthesis__Indole and ipecac alkaloid biosynthesis","map00900","C03470",null,null,"STRICTOSIDINE","20824-29-7",1674,null,"XBAMJZTXGWPTRM-NTXHKPOFSA-N","COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@@H]1NCCc2c1nc1ccccc21",0.56,-2.73,1.12,{"v":0,"d":"0.00"},8,1,0,0.009,529.22,5,10,null,8.7,{"v":2.6,"d":"2.60"},{"v":-3,"d":"-3.00"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},null,{"v":12.2,"d":"12.20"},{"v":13.2,"d":"13.20"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"$nulls":4},{"v":-2.34,"d":"-2.340"},{"v":-0.72,"d":"-0.720"},0.398,0,null,null,"TBR"]
[26695,530.32888,"C21H42N10O6","Ile-Ser-Arg-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CO)C(N[C@@H](CCCN=C(N)N)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-6.3,-11.47,{"v":3,"d":"3.00"},0.59,18,0,0,0.019,530.33,10,13,null,11.4,{"v":10.7,"d":"10.70"},{"v":8.2,"d":"8.20"},{"v":-2.7,"d":"-2.70"},{"v":-3.3,"d":"-3.30"},null,{"v":3.3,"d":"3.30"},{"$nulls":7},{"v":-10.88,"d":"-10.880"},{"v":-9.16,"d":"-9.160"},-7.712,0,"ISRR"]
[26736,531.2693,"C26H37N5O7","Glu-Trp-Val-Val",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](C(C)C)C(N[C@@H](C(C)C)C(O)=O)=O)=O)=O",-2.16,-2.04,{"v":1,"d":"1.00"},{"v":0.7,"d":"0.70"},14,2,0,0.013,531.27,7,8,null,8.1,{"$nulls":5},{"v":3.5,"d":"3.50"},{"v":4.1,"d":"4.10"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.8,"d":"15.80"},{"v":16.4,"d":"16.40"},null,null,{"v":-3.33,"d":"-3.330"},{"v":-4.88,"d":"-4.880"},-5.714,0,"EWVV"]
[26761,532.08593,"C16H26N2O14P2","dTDP-beta-D-olivose",{"$nulls":4},"KEGG",null,null,"C12445",{"$nulls":7},"C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C(=O)NC1=O",-1.75,-3.93,{"v":0,"d":"0.00"},1.67,8,1,2,0.011,532.09,6,11,null,-3.2,{"v":-3.3,"d":"-3.30"},{"v":-3.6,"d":"-3.60"},{"v":-4,"d":"-4.00"},{"v":-4.6,"d":"-4.60"},null,{"v":1.7,"d":"1.70"},{"v":3.2,"d":"3.20"},{"v":10,"d":"10.00"},{"v":13.1,"d":"13.10"},{"v":14,"d":"14.00"},{"v":14.9,"d":"14.90"},null,null,{"v":-6.18,"d":"-6.180"},{"v":-6.5,"d":"-6.500"},{"v":-6.55,"d":"-6.550"},0]
[26802,532.26455,"C25H36N6O7","Gln-Leu-Trp-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(N)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-5.82,-4.75,{"v":1,"d":"1.00"},0.55,15,2,0,0.015,532.26,8,8,null,7.9,{"v":-1,"d":"-1.00"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":14.5,"d":"14.50"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":15.8,"d":"15.80"},{"$nulls":3},{"v":-5.79,"d":"-5.790"},{"v":-5.42,"d":"-5.420"},-4.947,0,"QLWS"]
[26867,533.2598,"C24H35N7O7","Arg-Phe-Asp-Pro",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC(O)=O)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-10.44,-8.02,{"v":2,"d":"2.00"},{"v":1.1,"d":"1.10"},14,1,0,0.013,533.26,7,11,null,11.3,{"v":7.8,"d":"7.80"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3,"d":"3.00"},{"v":3.8,"d":"3.80"},{"v":14.5,"d":"14.50"},{"v":15.4,"d":"15.40"},{"$nulls":4},{"v":-10.26,"d":"-10.260"},{"v":-10.66,"d":"-10.660"},-10.926,0,"RFDP"]
[26892,534.06519,"C15H24N2O15P2","dUDP-L-rhamnose",{"$nulls":4},"Metacyc",{"$nulls":5},"DUDP-L-RHAMNOSE",{"$nulls":3},"WQNUMQIGYLPRJS-UGXKCPMBSA-L","CC1OC(OP(O)(=O)OP(O)(=O)OCC2OC(CC2O)N2C=CC(=O)NC2=O)C(O)C(O)C1O",-2.78,-5.24,{"v":0,"d":"0.00"},1.67,8,1,2,0.013,534.07,7,12,null,-3.2,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4.3,"d":"-4.30"},null,{"v":1.7,"d":"1.70"},{"v":3.2,"d":"3.20"},{"v":9.7,"d":"9.70"},{"v":12.2,"d":"12.20"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":14.8,"d":"14.80"},null,{"v":-7.48,"d":"-7.480"},{"v":-7.8,"d":"-7.800"},-7.879,0]
[26933,534.26244,"C25H38N6O5S","Ala-Lys-Met-Trp",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CCCCN)C(N[C@@H](CCSC)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)=O)=O)=O",-4.71,-6.23,{"v":2,"d":"2.00"},0.45,16,2,0,0.013,534.26,7,7,null,10.2,{"v":8.1,"d":"8.10"},{"$nulls":4},{"v":3.6,"d":"3.60"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},{"v":16.3,"d":"16.30"},{"$nulls":3},{"v":-7.3,"d":"-7.300"},{"v":-6.63,"d":"-6.630"},-4.713,0,"AKMW"]
[26987,535.24308,"C28H33N5O6","Phe-Trp-Pro-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N1[C@@H](CCC1)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-3.87,-2.96,{"v":1,"d":"1.00"},{"v":0.6,"d":"0.60"},11,3,0,0.011,535.24,6,7,null,7.7,{"v":-2.9,"d":"-2.90"},{"v":-4.1,"d":"-4.10"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":14.6,"d":"14.60"},{"v":15,"d":"15.00"},{"v":15.5,"d":"15.50"},{"v":16.2,"d":"16.20"},{"$nulls":3},{"v":-3.86,"d":"-3.860"},{"v":-3.45,"d":"-3.450"},-3.099,0,"FWPS"]
[26998,535.26421,"C25H37N5O8","Glu-Ile-Gln-Phe",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H]([C@@H](C)CC)C(N[C@@H](CCC(N)=O)C(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O)=O)=O",-4.05,-3.86,{"v":1,"d":"1.00"},0.84,17,1,0,0.013,535.26,7,9,null,8.15,-0.96,{"$nulls":4},{"v":3.3,"d":"3.30"},4.04,14.47,14.98,{"v":15.5,"d":"15.50"},{"$nulls":3},-5.27,-6.66,-7.419,0,"EIQF"]
[27063,536.25946,"C24H36N6O8","Ile-Asn-Gln-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CC(N)=O)C(N[C@@H](CCC(N)=O)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-6.85,-5.52,{"v":1,"d":"1.00"},0.59,16,1,0,0.015,536.26,8,9,null,8.2,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":9.5,"d":"9.50"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"v":15.5,"d":"15.50"},{"v":15.9,"d":"15.90"},null,null,{"v":-6.79,"d":"-6.790"},{"v":-6.4,"d":"-6.400"},{"v":-5.82,"d":"-5.820"},0,"INQY"]
[27088,{"v":536.4382,"d":"536.43820"},"C40H56","gamma-Carotene",null,5.5,"TBR","Biosynthesis of Secondary Metabolites","KEGG_Metacyc_Lipidmaps","Carotenoid biosynthesis","map00906","C05435","LMPR01070260",null,"CPD1F-126","472-93-5",10560,41480,"HRQKOYFGHJYEFS-BXOLYSJBSA-N","CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C",11.53,11.53,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},13,0,0,{"v":0,"d":"0.000"},536.44,0,0,{"$nulls":15},{"v":11.53,"d":"11.530"},{"v":11.53,"d":"11.530"},11.528,0,null,null,"TBR"]
[27129,537.24348,"C24H35N5O9","Asp-Leu-Gln-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CCC(N)=O)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-4.66,-4.45,{"v":1,"d":"1.00"},0.99,16,1,0,0.015,537.24,8,10,null,8.2,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":3.9,"d":"3.90"},{"v":9.5,"d":"9.50"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},null,null,{"v":-5.94,"d":"-5.940"},{"v":-7.25,"d":"-7.250"},-8.101,0,"DLQY"]
[27154,537.2911,"C24H39N7O7","Arg-Leu-Ser-Tyr",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC(C)C)C(N[C@@H](CO)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-7.31,-7.51,{"v":2,"d":"2.00"},0.68,16,1,0,0.017,537.29,9,11,null,11.3,{"v":7.8,"d":"7.80"},{"v":-3,"d":"-3.00"},{"v":-6,"d":"-6.00"},null,null,{"v":3.2,"d":"3.20"},{"v":9.5,"d":"9.50"},{"v":14.7,"d":"14.70"},{"v":15.6,"d":"15.60"},{"$nulls":4},{"v":-8.51,"d":"-8.510"},{"v":-7.97,"d":"-7.970"},-7.307,0,"RLSY"]
[27219,538.24612,"C25H38N4O7S","Glu-Ile-Met-Phe",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H]([C@@H](C)CC)C(N[C@@H](CCSC)C(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O)=O)=O",-2.16,-1.99,{"v":1,"d":"1.00"},0.78,17,1,0,0.011,538.25,6,8,null,8.15,-3.38,{"$nulls":4},3.38,4.07,14.56,15.07,15.58,{"$nulls":3},-3.36,-4.82,-5.607,0,"EIMF"]
[27260,539.18636,"C22H29N5O11","Asp-Asp-Gln-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](CC(O)=O)C(N[C@@H](CCC(N)=O)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-6.2,-6.41,{"v":1,"d":"1.00"},1.63,16,1,0,0.017,539.19,9,12,null,8.2,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":2.9,"d":"2.90"},{"v":3.4,"d":"3.40"},{"v":3.9,"d":"3.90"},{"v":9.5,"d":"9.50"},{"v":14.3,"d":"14.30"},{"v":14.8,"d":"14.80"},{"v":15.3,"d":"15.30"},null,{"v":-9.64,"d":"-9.640"},{"v":-12.46,"d":"-12.460"},-13.522,0,"DDQY"]
[27285,539.2526,"C23H37N7O6S","Arg-Val-Cys-Tyr",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](C(C)C)C(N[C@@H](CS)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-6.3,-6.79,{"v":2,"d":"2.00"},0.68,15,1,0,0.017,539.25,9,10,null,11.3,{"v":7.8,"d":"7.80"},{"v":-3,"d":"-3.00"},{"v":-6,"d":"-6.00"},{"v":-9.6,"d":"-9.60"},null,{"v":3.2,"d":"3.20"},{"v":9.4,"d":"9.40"},{"v":10.1,"d":"10.10"},{"v":15.4,"d":"15.40"},{"$nulls":4},{"v":-7.73,"d":"-7.730"},{"v":-6.77,"d":"-6.770"},-6.304,0,"RVCY"]
[27325,540.22201,"C27H32N4O8","Asp-Phe-Pro-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](CC1=CC=CC=C1)C(N1[C@@H](CCC1)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-2.46,-2.5,{"v":1,"d":"1.00"},1.07,12,2,0,0.011,540.22,6,9,null,8.2,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":3.1,"d":"3.10"},{"v":3.7,"d":"3.70"},{"v":9.5,"d":"9.50"},{"v":14.7,"d":"14.70"},{"v":15.4,"d":"15.40"},{"$nulls":3},{"v":-4.04,"d":"-4.040"},{"v":-5.4,"d":"-5.400"},-6.267,0,"DFPY"]
[27390,541.25365,"C27H35N5O7","Asn-Phe-Val-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](C(C)C)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-3.29,-2.97,{"v":1,"d":"1.00"},0.52,14,2,0,0.013,541.25,7,8,null,7,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":3.5,"d":"3.50"},{"v":9.5,"d":"9.50"},{"v":14.5,"d":"14.50"},{"v":15.2,"d":"15.20"},{"v":15.6,"d":"15.60"},{"v":16.1,"d":"16.10"},null,null,{"v":-3.31,"d":"-3.310"},{"v":-3.29,"d":"-3.290"},-3.388,0,"NFVY"]
[27415,542.19995,"C25H34O13","Deoxyloganin tetraacetate",null,5,null,"Lipids: Prenols","KEGG_Lipidmaps","Isoprenoids",null,"C11646","LMPR0102070019",{"$nulls":4},41164,"YAAQITKFMRGHMP-JKYGLUIKSA-N","COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C2[C@@H](C)CC[C@H]12",1.24,1.24,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},13,0,0,{"v":0,"d":"0.000"},542.2,0,8,null,-4.1,{"v":-4.8,"d":"-4.80"},{"v":-5.3,"d":"-5.30"},{"v":-6.4,"d":"-6.40"},{"v":-6.8,"d":"-6.80"},{"$nulls":9},{"v":1.24,"d":"1.240"},{"v":1.24,"d":"1.240"},1.236,0]
[27456,543.17406,"C27H29NO11","10-Carboxy-13-deoxycarminomycin",{"$nulls":3},"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG","Biosynthesis of type II polyketide products","map01057","C12427",{"$nulls":3},"97583-07-8",null,null,"MMYTYGXIKKVLES-AGMCFEMXSA-N","CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(O)=O",-1.67,-0.79,{"v":1,"d":"1.00"},0.83,4,2,0,0.013,543.17,7,12,null,8.9,{"v":-3.2,"d":"-3.20"},{"v":-3.4,"d":"-3.40"},{"v":-4.4,"d":"-4.40"},{"v":-4.5,"d":"-4.50"},null,{"v":2.8,"d":"2.80"},{"v":9.4,"d":"9.40"},{"v":9.8,"d":"9.80"},{"v":11.1,"d":"11.10"},{"v":13.5,"d":"13.50"},{"v":14.4,"d":"14.40"},null,null,{"v":-1.65,"d":"-1.650"},{"v":-1.65,"d":"-1.650"},-1.413,0]
[27481,543.2693,"C27H37N5O7","Glu-Ile-Pro-Trp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H]([C@@H](C)CC)C(N1[C@@H](CCC1)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)=O)=O)=O",-2.39,-2.23,{"v":1,"d":"1.00"},0.82,13,2,0,0.011,543.27,6,8,null,8.15,-3.33,{"$nulls":4},3.37,{"v":4,"d":"4.00"},14.78,15.39,16.24,{"$nulls":3},-3.61,-5.09,-5.887,0,"EIPW"]
[27522,544.23556,"C27H36N4O6S","Ile-Phe-Cys-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CS)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-2.52,-1.21,{"v":1,"d":"1.00"},0.59,14,2,0,0.013,544.24,7,7,null,8.2,{"v":-6,"d":"-6.00"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":9.4,"d":"9.40"},{"v":10.1,"d":"10.10"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":15.9,"d":"15.90"},null,null,{"v":-2.45,"d":"-2.450"},{"v":-2.08,"d":"-2.080"},-1.548,0,"IFCY"]
[27588,545.2598,"C25H35N7O7","Ile-Asn-Tyr-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CC(N)=O)C(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-4.91,-5.89,{"v":2,"d":"2.00"},0.63,15,2,0,0.015,545.26,8,9,null,8.2,{"v":6.5,"d":"6.50"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":9.5,"d":"9.50"},{"v":13.1,"d":"13.10"},{"v":14.5,"d":"14.50"},{"v":15,"d":"15.00"},{"v":15.6,"d":"15.60"},null,null,{"v":-5.83,"d":"-5.830"},{"v":-4.84,"d":"-4.840"},-5.009,0,"INYH"]
[27611,545.29618,"C26H39N7O6","His-Lys-Val-Tyr",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC1=CNC=N1)C(N[C@@H](CCCCN)C(N[C@@H](C(C)C)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-6.3,-7.9,{"v":3,"d":"3.00"},0.58,16,2,0,0.015,545.3,8,9,null,10.3,{"v":7.6,"d":"7.60"},{"v":6.1,"d":"6.10"},{"v":-6,"d":"-6.00"},null,null,{"v":3.4,"d":"3.40"},{"v":9.4,"d":"9.40"},{"v":13.1,"d":"13.10"},{"v":14.9,"d":"14.90"},{"v":15.8,"d":"15.80"},{"$nulls":3},{"v":-8.08,"d":"-8.080"},{"v":-6.93,"d":"-6.930"},-5.396,0,"HKVY"]
[27652,546.21866,"C23H30N8O8","Asn-Trp-Asn-Asn",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC(N)=O)C(N[C@@H](CC(N)=O)C(O)=O)=O)=O)=O",-8.55,-8.15,{"v":1,"d":"1.00"},0.65,15,2,0,0.016,546.22,9,9,null,7,{"$nulls":5},{"v":3.2,"d":"3.20"},{"v":14.3,"d":"14.30"},{"v":14.8,"d":"14.80"},{"v":15.2,"d":"15.20"},{"v":15.6,"d":"15.60"},{"v":16,"d":"16.00"},null,null,{"v":-8.57,"d":"-8.570"},{"v":-8.38,"d":"-8.380"},-8.311,0,"NWNN"]
[27677,546.2802,"C26H38N6O7","Asp-Lys-Trp-Val",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](CCCCN)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](C(C)C)C(O)=O)=O)=O)=O",-5.11,-5.58,{"v":2,"d":"2.00"},1.02,16,2,0,0.015,546.28,8,9,null,10.2,{"v":8.2,"d":"8.20"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":3.8,"d":"3.80"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},{"v":16.3,"d":"16.30"},null,null,{"v":-5.12,"d":"-5.120"},{"v":-5.17,"d":"-5.170"},-5.971,0,"DKWV"]
[27742,547.34822,"C27H45N7O5","Ile-Leu-Phe-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CC(C)C)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-1.03,-4.15,{"v":2,"d":"2.00"},0.51,17,1,0,0.013,547.35,7,9,null,11.3,{"v":8.2,"d":"8.20"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":15.9,"d":"15.90"},{"$nulls":4},{"v":-3.54,"d":"-3.540"},{"v":-1.87,"d":"-1.870"},-1.069,0,"ILFR"]
[27783,548.26215,"C29H40O10","Archangelolide",null,5.5,null,null,"KEGG",null,null,"C09296",{"$nulls":3},"41929-11-7",null,null,"VIFTUZUHQDHAIL-RDSILWCTSA-N","CCC(C)C(=O)O[C@H]1C[C@](C)(OC(C)=O)C2[C@H](OC(=O)C(\\C)=C/C)C=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(C)=O)C12",3.81,3.81,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},11,0,0,{"v":0,"d":"0.000"},548.26,0,5,null,-6.4,{"v":-6.8,"d":"-6.80"},{"v":-7.1,"d":"-7.10"},{"v":-7.4,"d":"-7.40"},{"v":-7.9,"d":"-7.90"},{"$nulls":9},{"v":3.81,"d":"3.810"},{"v":3.81,"d":"3.810"},3.805,0]
[27808,549.12711,"C28H23NO11","Pradimicinone I",null,6,null,null,"KEGG",null,null,"C06777",{"$nulls":6},"MXDWXJYFRRURMW-BCGWSGGWSA-N","COc1cc(O)c2C(=O)c3cc4[C@H](O)[C@@H](O)c5cc(C)c(C(=O)NC(C)C(O)=O)c(O)c5-c4c(O)c3C(=O)c2c1",3.5,2.9,{"v":0,"d":"0.00"},1.74,4,3,0,0.013,549.13,7,11,null,-3.5,{"v":-3.6,"d":"-3.60"},{"v":-4.5,"d":"-4.50"},{"v":-4.6,"d":"-4.60"},{"v":-6.8,"d":"-6.80"},{"v":1,"d":"1.00"},{"v":3,"d":"3.00"},{"v":7.2,"d":"7.20"},{"v":8.8,"d":"8.80"},{"v":9.4,"d":"9.40"},{"v":13.1,"d":"13.10"},{"v":14.5,"d":"14.50"},{"v":16.4,"d":"16.40"},null,{"v":1.06,"d":"1.060"},{"v":-0.42,"d":"-0.420"},{"v":-2.22,"d":"-2.220"},0]
[27849,550.06011,"C15H24N2O16P2","UDP-2-deoxyglucose",{"$nulls":4},"KEGG",null,null,"C01009",{"$nulls":4},9806,null,"MEJLHDUXDMCALH-GUBZJDGZSA-N","OC[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O",-4.1,-6.28,{"v":0,"d":"0.00"},1.67,9,1,2,0.015,550.06,8,13,null,-3,{"v":-3.3,"d":"-3.30"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.8,"d":"-3.80"},null,{"v":1.7,"d":"1.70"},{"v":3.2,"d":"3.20"},{"v":9.7,"d":"9.70"},{"v":12.5,"d":"12.50"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":-8.52,"d":"-8.520"},{"v":-8.85,"d":"-8.850"},-8.927,0]
[27886,{"v":550.2778,"d":"550.27780"},"C29H42O10","Aspecioside",null,5.5,null,null,"KEGG",null,null,"C08850",{"$nulls":3},"101915-75-7",null,null,"BEDAFJYDKDOALK-FHLCUQDTSA-N","C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](C[C@@H]4O[C@]44[C@@H]3C[C@@H](O)[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)[C@H](O)[C@H](O)[C@@H]1O",0.2,0.2,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,0.009,550.28,5,9,null,-3,{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},null,{"v":7.1,"d":"7.10"},{"v":12.2,"d":"12.20"},{"v":13,"d":"13.00"},{"v":13.5,"d":"13.50"},{"v":14.5,"d":"14.50"},{"v":15,"d":"15.00"},null,null,{"v":0.19,"d":"0.190"},{"v":-0.25,"d":"-0.250"},-1.627,0]
[27938,551.28562,"C28H37N7O5","His-Leu-Trp-Pro",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC1=CNC=N1)C(N[C@@H](CC(C)C)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-3.22,-3.6,{"v":2,"d":"2.00"},0.48,12,3,0,0.011,551.29,6,7,null,7.6,{"v":6.1,"d":"6.10"},{"$nulls":4},{"v":3.5,"d":"3.50"},{"v":13.1,"d":"13.10"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":16.2,"d":"16.20"},{"$nulls":3},{"v":-3.72,"d":"-3.720"},{"v":-3.1,"d":"-3.100"},-2.879,0,"HLWP"]
[27979,552.24314,"C25H36N4O10","Glu-Glu-Ile-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CCC(O)=O)C(N[C@@H]([C@@H](C)CC)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-3.29,-3.42,{"v":1,"d":"1.00"},1.12,17,1,0,0.014,552.24,8,11,null,8.13,-5.96,{"$nulls":4},3.25,3.78,4.29,9.52,14.49,{"v":15.1,"d":"15.10"},15.62,null,-6.23,-9.31,-10.549,0,"EEIY"]
[28004,552.33117,"C31H44N4O5","Pandamine",null,6,null,null,"KEGG",null,null,"C10012",{"$nulls":3},"10233-81-5",null,null,"STKZKAJIJHJDCQ-CVCFRWPJSA-N","CC[C@H](C)[C@H](N(C)C)C(=O)N[C@H]1[C@@H](Oc2ccc(cc2)C(O)CNC(=O)[C@H](Cc2ccccc2)NC1=O)C(C)C",3.28,-0.18,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},8,2,0,0.007,552.33,4,6,null,8.1,{"v":-3.2,"d":"-3.20"},{"v":-3.2,"d":"-3.20"},{"v":-4.1,"d":"-4.10"},null,null,{"v":13.4,"d":"13.40"},{"v":13.9,"d":"13.90"},{"v":14.3,"d":"14.30"},{"v":15.2,"d":"15.20"},{"$nulls":4},{"v":0.77,"d":"0.770"},{"v":2.54,"d":"2.540"},3.235,0]
[28069,553.31683,"C29H48NO7P","LysoPE(24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0)",null,6,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoethanolamines",{"$nulls":3},"HMDB11529",{"$nulls":4},"UOCKWCJPKZTDEK-RGSQNDLGSA-N","CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCCN",4.58,4.57,{"v":1,"d":"1.00"},0.98,25,0,1,0.005,553.32,3,5,null,7.8,{"v":-3.4,"d":"-3.40"},{"v":-7,"d":"-7.00"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"v":13.7,"d":"13.70"},{"$nulls":6},{"v":4.58,"d":"4.580"},{"v":4.44,"d":"4.440"},{"v":3.73,"d":"3.730"},0]
[28070,553.32642,"C30H43N5O5","Ile-Lys-Phe-Phe",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CCCCN)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O)=O)=O",-2.49,-4.03,{"v":2,"d":"2.00"},{"v":0.5,"d":"0.50"},17,2,0,0.011,553.33,6,7,null,10.2,{"v":8.2,"d":"8.20"},{"v":-3.5,"d":"-3.50"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":15.8,"d":"15.80"},{"$nulls":4},{"v":-5.22,"d":"-5.220"},{"v":-4.52,"d":"-4.520"},{"v":-2.49,"d":"-2.490"},0,"IKFF"]
[28135,555.24752,"C23H37N7O7S","Arg-Met-Ser-Tyr",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CCSC)C(N[C@@H](CO)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-7.91,-8.11,{"v":2,"d":"2.00"},0.68,17,1,0,0.016,555.25,9,11,null,11.3,{"v":7.8,"d":"7.80"},{"v":-3,"d":"-3.00"},{"v":-6,"d":"-6.00"},null,null,{"v":3.2,"d":"3.20"},{"v":9.5,"d":"9.50"},{"v":14.7,"d":"14.70"},{"v":15.6,"d":"15.60"},{"$nulls":4},{"v":-9.11,"d":"-9.110"},{"v":-8.57,"d":"-8.570"},-7.909,0,"RMSY"]
[28150,555.30568,"C29H41N5O6","Lys-Phe-Val-Tyr",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCCN)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](C(C)C)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-3.35,-4.84,{"v":2,"d":"2.00"},0.57,16,2,0,0.013,555.31,7,8,null,10.3,{"v":8.1,"d":"8.10"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":9.4,"d":"9.40"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":15.9,"d":"15.90"},{"$nulls":3},{"v":-6.04,"d":"-6.040"},{"v":-5.25,"d":"-5.250"},-3.348,0,"KFVY"]
[28200,557.21218,"C26H31N5O9","Asn-Phe-Asp-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC(O)=O)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-4.56,-4.89,{"v":1,"d":"1.00"},1.06,15,2,0,0.014,557.21,8,10,null,7,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":3.1,"d":"3.10"},{"v":3.8,"d":"3.80"},{"v":9.5,"d":"9.50"},{"v":14.4,"d":"14.40"},{"v":15.1,"d":"15.10"},{"v":15.7,"d":"15.70"},null,null,{"v":-6.9,"d":"-6.900"},{"v":-8.18,"d":"-8.180"},-8.441,0,"NFDY"]
[28265,558.34978,"C40H46O2","&chi;,&chi;-caroten-18-oate",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD-11460",{"$nulls":4},"CC(C=CC=C(C)C=CC1=C(C)C(C)=C(C)C=C1)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(C)=C(C=C1)C(O)=O",11.48,11.61,{"v":0,"d":"0.00"},0.24,11,2,0,0.002,558.35,1,2,{"$nulls":7},{"v":4,"d":"4.00"},{"$nulls":7},{"v":10.23,"d":"10.230"},{"v":8.58,"d":"8.580"},8.214,0]
[28306,559.31183,"C27H41N7O6","Gln-Lys-Trp-Val",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(N)=O)C(N[C@@H](CCCCN)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](C(C)C)C(O)=O)=O)=O)=O",-5.62,-7.17,{"v":2,"d":"2.00"},0.48,17,2,0,0.014,559.31,8,8,null,10.2,{"v":7.9,"d":"7.90"},{"v":-1,"d":"-1.00"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":15.6,"d":"15.60"},{"v":16.1,"d":"16.10"},{"$nulls":3},{"v":-8.16,"d":"-8.160"},{"v":-7.45,"d":"-7.450"},-5.623,0,"QKWV"]
[28331,560.23047,"C27H36N4O7S","Ile-Cys-Tyr-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CS)C(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-2.83,-1.52,{"v":1,"d":"1.00"},0.59,14,2,0,0.014,560.23,8,8,null,8.2,{"v":-6,"d":"-6.00"},{"v":-6,"d":"-6.00"},{"v":-9.6,"d":"-9.60"},null,null,{"v":3.3,"d":"3.30"},{"v":9.2,"d":"9.20"},{"v":9.7,"d":"9.70"},{"v":10.2,"d":"10.20"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":15.8,"d":"15.80"},null,{"v":-2.77,"d":"-2.770"},{"v":-2.39,"d":"-2.390"},-1.969,0,"ICYY"]
[28372,560.44409,"C35H60O5","DG(14:0/18:4(6Z,9Z,12Z,15Z)/0:0)",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07019",{"$nulls":4},"ANROOOJERCHKLE-PQKXXNPHSA-N","CCCCC=CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC=CCC=CCC=CCC",10.56,10.56,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},30,0,0,0.002,560.44,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":10.56,"d":"10.560"},{"v":10.56,"d":"10.560"},10.555,0]
[28397,561.25471,"C25H35N7O8","Asp-Lys-Tyr-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](CCCCN)C(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-6.97,-8.26,{"v":3,"d":"3.00"},{"v":1.2,"d":"1.20"},17,2,0,0.016,561.25,9,11,null,10.3,{"v":8.2,"d":"8.20"},{"v":6.5,"d":"6.50"},{"v":-6,"d":"-6.00"},null,null,{"v":3,"d":"3.00"},{"v":3.6,"d":"3.60"},{"v":9.4,"d":"9.40"},{"v":13.1,"d":"13.10"},{"v":14.9,"d":"14.90"},{"$nulls":3},{"v":-7.62,"d":"-7.620"},{"v":-6.95,"d":"-6.950"},-7.812,0,"DKYH"]
[28462,562.29037,"C30H38N6O5","His-Leu-Phe-Phe",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC1=CNC=N1)C(N[C@@H](CC(C)C)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O)=O)=O",-1.91,-2.29,{"v":2,"d":"2.00"},0.45,15,3,0,0.011,562.29,6,7,null,7.6,{"v":6.1,"d":"6.10"},{"$nulls":4},{"v":3.6,"d":"3.60"},{"v":13.1,"d":"13.10"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.8,"d":"15.80"},{"$nulls":3},{"v":-2.38,"d":"-2.380"},{"v":-1.79,"d":"-1.790"},-1.593,0,"HLFF"]
[28487,563.18636,"C24H29N5O11","Glu-Trp-Asp-Asp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC(O)=O)C(N[C@@H](CC(O)=O)C(O)=O)=O)=O)=O",-5.39,-5.75,{"v":1,"d":"1.00"},1.55,16,2,0,0.016,563.19,9,12,null,8.1,{"$nulls":5},{"v":2.9,"d":"2.90"},{"v":3.5,"d":"3.50"},{"v":4.1,"d":"4.10"},{"v":4.9,"d":"4.90"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},null,null,{"v":-9.68,"d":"-9.680"},{"v":-14,"d":"-14.000"},{"v":-15.75,"d":"-15.750"},0,"EWDD"]
[28527,564.03938,"C15H22N2O17P2","UDP-3-ketoglucose",{"$nulls":3},"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG_Metacyc","Biosynthesis of ansamycins","map01051","C12210",null,null,"CPD-10220",{"$nulls":3},"VRDZHCNPFRUVRQ-SZNRHJFNSA-N","OC[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)C(=O)[C@@H]1O",-4.38,-6.58,{"v":0,"d":"0.00"},1.67,9,1,2,0.014,564.04,8,14,null,-3,{"v":-3.7,"d":"-3.70"},{"v":-3.8,"d":"-3.80"},{"v":-4,"d":"-4.00"},{"v":-4.3,"d":"-4.30"},null,{"v":1.7,"d":"1.70"},{"v":3.2,"d":"3.20"},{"v":9.7,"d":"9.70"},{"v":11.5,"d":"11.50"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":14,"d":"14.00"},{"v":14.8,"d":"14.80"},{"v":-8.81,"d":"-8.810"},{"v":-9.13,"d":"-9.130"},-9.213,0]
[28552,564.23325,"C28H32N6O7","Ser-Trp-Trp-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CO)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-4.79,-4.11,{"v":1,"d":"1.00"},0.55,13,4,0,0.016,564.23,9,8,null,7.5,{"v":-2.8,"d":"-2.80"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":14.3,"d":"14.30"},{"v":14.7,"d":"14.70"},{"v":15.1,"d":"15.10"},{"v":15.4,"d":"15.40"},{"v":15.9,"d":"15.90"},null,null,{"v":-4.86,"d":"-4.860"},{"v":-4.55,"d":"-4.550"},-4.313,0,"SWWS"]
[28593,564.47538,"C35H64O5","DG(18:2(9Z,12Z)/14:0/0:0)",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07240",{"$nulls":4},"AMBUOMWGQGABQI-JWVBYZEHSA-N","CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCC=CCC=CCCCCC",11.28,11.28,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},32,0,0,0.002,564.48,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":11.28,"d":"11.280"},{"v":11.28,"d":"11.280"},11.279,0]
[28658,565.41074,"C29H60NO7P","LysoPE(0:0/24:0)",null,6,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoethanolamines",{"$nulls":3},"HMDB11497",{"$nulls":4},"BVNCTQAYPBVJJU-MUUNZHRXSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(O)(=O)OCCN",6.75,6.74,{"v":1,"d":"1.00"},0.98,31,0,1,0.005,565.41,3,5,null,7.8,{"v":-3,"d":"-3.00"},{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"v":14.6,"d":"14.60"},{"$nulls":6},{"v":6.75,"d":"6.750"},{"v":6.61,"d":"6.610"},5.902,0]
[28699,566.28931,"C34H38N4O4","MesoporphyrinIX",null,6.5,null,null,"HMDB",{"$nulls":4},"HMDB02379",{"$nulls":3},6655,"NCAJWYASAWUEBY-UJJXFSCMSA-N","CCC1=C(C)/C2=C/C3=C(CC)C(C)=C(N3)C=C3N=C(C=C4N=C(C=C1N2)C(C)=C4CCC(O)=O)C(CCC(O)=O)=C3C",7.26,6.91,1.85,0.72,8,5,0,0.007,566.29,4,6,null,5,{"v":4.4,"d":"4.40"},{"$nulls":4},{"v":3.5,"d":"3.50"},{"v":4,"d":"4.00"},{"v":16.6,"d":"16.60"},{"v":17.5,"d":"17.50"},{"$nulls":4},{"v":5.89,"d":"5.890"},{"v":2.59,"d":"2.590"},1.745,0]
[28724,567.21515,"C28H33N5O6S","Cys-Trp-Pro-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N1[C@@H](CCC1)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-3.09,-2.14,{"v":1,"d":"1.00"},0.58,11,3,0,0.012,567.22,7,7,null,7.8,{"v":-6,"d":"-6.00"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":9.4,"d":"9.40"},{"v":10.1,"d":"10.10"},{"v":14.8,"d":"14.80"},{"v":15.4,"d":"15.40"},{"v":16.2,"d":"16.20"},null,null,{"v":-3.07,"d":"-3.070"},{"v":-2.7,"d":"-2.700"},-2.473,0,"CWPY"]
[28768,568.22816,"C27H32N6O8","Asn-Trp-Ser-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CO)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-5.32,-4.93,{"v":1,"d":"1.00"},0.63,14,3,0,0.016,568.23,9,9,null,7,{"v":-2.8,"d":"-2.80"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":9.5,"d":"9.50"},{"v":14.3,"d":"14.30"},{"v":14.8,"d":"14.80"},{"v":15.3,"d":"15.30"},{"v":15.9,"d":"15.90"},null,null,{"v":-5.34,"d":"-5.340"},{"v":-5.17,"d":"-5.170"},-5.225,0,"NWSY"]
[28789,568.30362,"C33H44O8","5-Oxoavermectin ''1b'' aglycone",null,5.5,null,"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG","Biosynthesis of 12-, 14- and 16-membered macrolides","map00522","C11962",{"$nulls":6},"BEEFSSUBEICEFL-AWCHRDHNSA-N","CC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\\C=C(C)\\[C@@H](O)[C@@H](C)\\C=C\\C=C4/CO[C@@H]5C(=O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C=C[C@@H]1C",4.53,4.76,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,0.004,568.3,2,7,null,-1.1,{"v":-3.9,"d":"-3.90"},{"v":-3.9,"d":"-3.90"},{"v":-4.4,"d":"-4.40"},{"v":-5,"d":"-5.00"},null,{"v":12.5,"d":"12.50"},{"v":18.1,"d":"18.10"},{"v":18.9,"d":"18.90"},{"$nulls":5},{"v":4.77,"d":"4.770"},{"v":4.77,"d":"4.770"},4.765,0]
[28854,569.23464,"C25H31N9O7","Asn-Tyr-His-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](CC1=CNC=N1)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-5.81,-8.62,{"v":3,"d":"3.00"},0.68,15,3,0,0.016,569.23,9,10,null,7.3,{"v":6.7,"d":"6.70"},{"v":6.2,"d":"6.20"},{"v":-6,"d":"-6.00"},null,null,{"v":3.2,"d":"3.20"},{"v":9.5,"d":"9.50"},{"v":12.8,"d":"12.80"},{"v":13.4,"d":"13.40"},{"v":14.8,"d":"14.80"},{"$nulls":3},{"v":-7.21,"d":"-7.210"},{"v":-5.88,"d":"-5.880"},{"v":-6.7,"d":"-6.700"},0,"NYHH"]
[28879,570.20829,"C27H34N6O4S2","bistratamide A",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD-10389",{"$nulls":3},"WNSIWZVQPOAVNY-XKYJWWAMSA-N","CC(C)C1NC(=O)C2CSC(=N2)C(CC2=CC=CC=C2)NC(=O)C2CSC(=N2)C(C)NC(=O)C2N=C1OC2C",2.11,2,0.03,{"v":0,"d":"0.00"},3,1,0,0.005,570.21,3,6,null,1.9,{"v":1.3,"d":"1.30"},{"$nulls":4},{"v":12.9,"d":"12.90"},{"v":13.3,"d":"13.30"},{"v":13.7,"d":"13.70"},{"$nulls":5},{"v":2.01,"d":"2.010"},{"v":2.01,"d":"2.010"},{"v":2.01,"d":"2.010"},0]
[28920,571.25769,"C27H37N7O5S","His-Met-Trp-Val",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC1=CNC=N1)C(N[C@@H](CCSC)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](C(C)C)C(O)=O)=O)=O)=O",-3.16,-3.55,{"v":2,"d":"2.00"},0.43,15,3,0,0.012,571.26,7,7,null,7.6,{"v":6.1,"d":"6.10"},{"$nulls":4},{"v":3.6,"d":"3.60"},{"v":13.1,"d":"13.10"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},{"v":16.3,"d":"16.30"},null,null,{"v":-3.63,"d":"-3.630"},{"v":-3.06,"d":"-3.060"},-2.865,0,"HMWV"]
[28985,573.26594,"C25H35N9O7","Arg-Phe-Asp-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC(O)=O)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-11.41,-9.97,{"v":3,"d":"3.00"},1.25,17,2,0,0.016,573.27,9,12,null,11.3,{"v":7.8,"d":"7.80"},{"v":6.5,"d":"6.50"},{"v":-3,"d":"-3.00"},null,null,{"v":2.9,"d":"2.90"},{"v":3.6,"d":"3.60"},{"v":13.1,"d":"13.10"},{"$nulls":5},{"v":-11.87,"d":"-11.870"},{"v":-11.41,"d":"-11.410"},{"v":-11.59,"d":"-11.590"},0,"RFDH"]
[29026,574.28635,"C26H38N8O7","Arg-Trp-Val-Asp",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](C(C)C)C(N[C@@H](CC(O)=O)C(O)=O)=O)=O)=O",-9.07,-7.04,{"v":2,"d":"2.00"},0.68,16,2,0,0.016,574.29,9,11,null,11.3,{"v":7.8,"d":"7.80"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":5,"d":"5.00"},{"v":15.2,"d":"15.20"},{"$nulls":5},{"v":-8.65,"d":"-8.650"},{"v":-9.91,"d":"-9.910"},-10.158,0,"RWVD"]
[29051,575.08122,"C27H17N3O12","4,7-bis(2-carboxylato-5,6-dihydroxy-1H-indol-4-yl)-5,6-dihydroxy-1H-indole-2-carboxylate",null,6,null,null,"Metacyc",{"$nulls":5},"CPD-12413",{"$nulls":4},"OC(=O)C1=CC2=C(N1)C=C(O)C(O)=C2C1=C(O)C(O)=C(C2=C1NC(=C2)C(O)=O)C1=C(O)C(O)=CC2=C1C=C(N2)C(O)=O",1.85,1.72,{"v":0,"d":"0.00"},1.35,3,6,0,0.021,575.08,12,12,null,-6.4,{"v":-6.5,"d":"-6.50"},{"v":-6.5,"d":"-6.50"},{"v":-6.5,"d":"-6.50"},{"v":-6.5,"d":"-6.50"},null,{"v":3.1,"d":"3.10"},{"v":3.6,"d":"3.60"},{"v":4.1,"d":"4.10"},{"v":7.8,"d":"7.80"},{"v":8.4,"d":"8.40"},{"v":9,"d":"9.00"},{"v":11.2,"d":"11.20"},{"v":11.9,"d":"11.90"},{"v":-3.21,"d":"-3.210"},{"v":-7.7,"d":"-7.700"},-10.141,0]
[29105,576.273,"C27H40N6O6S","Ile-Met-Trp-Gln",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CCSC)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-4.23,-2.94,{"v":1,"d":"1.00"},0.51,17,2,0,0.012,576.27,7,7,null,8.2,{"v":-1,"d":"-1.00"},{"$nulls":4},{"v":3.5,"d":"3.50"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},{"v":15.9,"d":"15.90"},{"v":16.4,"d":"16.40"},null,null,{"v":-4.15,"d":"-4.150"},{"v":-3.86,"d":"-3.860"},-3.199,0,"IMWQ"]
[29116,576.36622,"C33H52O8","[ST (3:0)] (5Z,7E)-(1S,3R)-9,10-seco-5,7,10(19)-cholestatrien-3-D-glucopyranoside",null,5,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020671",{"$nulls":5},"HVQXEPIFQWOABC-IORSAUDJSA-N",{"$nulls":30},0]
[29181,578.22712,"C24H34N8O7S","Arg-Trp-Asp-Cys",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC(O)=O)C(N[C@@H](CS)C(O)=O)=O)=O)=O",-10.55,-8.2,{"v":2,"d":"2.00"},1.12,16,2,0,0.017,578.23,10,11,null,11.3,{"v":7.8,"d":"7.80"},{"v":-3,"d":"-3.00"},{"v":-9.6,"d":"-9.60"},null,null,{"v":3,"d":"3.00"},{"v":3.8,"d":"3.80"},{"v":10,"d":"10.00"},{"v":15.2,"d":"15.20"},{"$nulls":4},{"v":-10.39,"d":"-10.390"},{"v":-10.75,"d":"-10.750"},{"v":-11.08,"d":"-11.080"},0,"RWDC"]
[29222,579.1999,"C25H33N5O9S","Glu-Met-Trp-Asp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CCSC)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC(O)=O)C(O)=O)=O)=O)=O",-4.21,-3.97,{"v":1,"d":"1.00"},0.95,17,2,0,0.014,579.2,8,10,null,8.1,{"$nulls":5},{"v":3.2,"d":"3.20"},{"v":3.9,"d":"3.90"},{"v":5.1,"d":"5.10"},{"v":14.5,"d":"14.50"},{"v":15,"d":"15.00"},{"v":15.7,"d":"15.70"},null,null,{"v":-6.03,"d":"-6.030"},{"v":-9.1,"d":"-9.100"},-10.883,0,"EMWD"]
[29247,{"v":579.39,"d":"579.39000"},"C29H58NO8P","[PC acetyl(19:0)] 1-nonadecanoyl-2-acetyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010978",{"$nulls":5},"ZSEVSMVTTKNKHN-MUUNZHRXSA-N",{"$nulls":30},0]
[29272,580.03429,"C15H22N2O18P2","UDP-glucuronate",null,null,"Trypanocyc_TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Pentose and glucuronate interconversions__Ascorbate and aldarate metabolism__Starch and sucrose metabolism__Nucleotide sugars metabolism","map00040","C00167",null,"HMDB00935","UDP-GLUCURONATE","2616-64-0",9846,5884,"HDYANYHVCAPMJV-LXQIFKJMSA-N","O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O",-4.68,-7.31,{"v":0,"d":"0.00"},2.25,9,1,2,0.016,580.03,9,15,null,-3.7,{"v":-3.8,"d":"-3.80"},{"v":-4,"d":"-4.00"},{"$nulls":3},{"v":1.7,"d":"1.70"},{"v":2.9,"d":"2.90"},{"v":3.6,"d":"3.60"},{"v":9.7,"d":"9.70"},{"v":12.2,"d":"12.20"},{"v":12.8,"d":"12.80"},{"v":13.4,"d":"13.40"},{"v":19.5,"d":"19.50"},{"v":-11.3,"d":"-11.300"},{"v":-12.85,"d":"-12.850"},-13.034,0,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc",null,null,"Humancyc","Ecocyc"]
[29313,580.30814,"C24H40N10O7","Arg-Ser-Tyr-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CO)C(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-7.79,-11.43,{"v":3,"d":"3.00"},{"v":0.6,"d":"0.60"},18,1,0,0.019,580.31,11,14,null,11.6,{"v":11,"d":"11.00"},{"v":7.8,"d":"7.80"},{"v":-2.8,"d":"-2.80"},{"v":-3.5,"d":"-3.50"},null,{"v":3.3,"d":"3.30"},{"v":9.5,"d":"9.50"},{"$nulls":6},{"v":-10.52,"d":"-10.520"},{"v":-8.83,"d":"-8.830"},-8.081,0,"RSYR"]
[29378,582.26244,"C29H38N6O5S","Cys-Lys-Phe-Trp",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H](CCCCN)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)=O)=O)=O",-3.64,-5.17,{"v":2,"d":"2.00"},0.46,16,3,0,0.014,582.26,8,7,null,10.4,{"v":7.8,"d":"7.80"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.6,"d":"3.60"},{"v":9.8,"d":"9.80"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":15.9,"d":"15.90"},{"$nulls":3},{"v":-5.96,"d":"-5.960"},{"v":-4.95,"d":"-4.950"},-3.643,0,"CKFW"]
[29403,{"v":582.4343,"d":"582.43430"},"C30H62O10","Polidocanol",null,5.5,null,null,"KEGG",null,null,"C13493",{"$nulls":3},"3055-99-0",34927,null,"ONJQDTZCDSESIW-UHFFFAOYSA-N","CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO",3.94,3.94,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},37,0,0,0.002,582.43,1,10,null,-2.7,{"v":-3.3,"d":"-3.30"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4.2,"d":"-4.20"},null,{"v":15.1,"d":"15.10"},{"$nulls":7},{"v":3.94,"d":"3.940"},{"v":3.94,"d":"3.940"},3.939,0]
[29443,584.23431,"C26H32N8O8","Glu-Tyr-His-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](CC1=CNC=N1)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-7.65,-7.41,{"v":3,"d":"3.00"},1.03,16,3,0,0.015,584.23,9,11,null,8.2,{"v":6.8,"d":"6.80"},{"v":6.2,"d":"6.20"},{"v":-6,"d":"-6.00"},null,null,{"v":3.1,"d":"3.10"},{"v":3.9,"d":"3.90"},{"v":9.5,"d":"9.50"},{"v":12.8,"d":"12.80"},{"v":13.4,"d":"13.40"},{"$nulls":3},{"v":-7.99,"d":"-7.990"},{"v":-7.82,"d":"-7.820"},-8.833,0,"EYHH"]
[29468,584.42295,"C40H56O3","Lutein 5,6-epoxide",null,5,null,"Lipids: Prenols","KEGG_Lipidmaps","Isoprenoids",null,"C08602","LMPR01070275",null,null,"28368-08-3",6577,41492,"DYUUPIKEWLHQGQ-FJOIUHRLSA-N","CC(\\C=C\\C=C(C)\\C=C\\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C",8,8,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},10,0,0,0.003,584.42,2,3,null,-1.4,{"v":-2.7,"d":"-2.70"},{"v":-4.3,"d":"-4.30"},{"$nulls":3},{"v":15.1,"d":"15.10"},{"v":18.2,"d":"18.20"},{"$nulls":6},{"v":8,"d":"8.000"},{"v":8,"d":"8.000"},8.004,0]
[29509,586.2322,"C26H34N8O6S","His-Met-Tyr-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC1=CNC=N1)C(N[C@@H](CCSC)C(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-4.03,-6.49,{"v":3,"d":"3.00"},0.65,16,3,0,0.014,586.23,8,9,null,7.6,{"v":6.6,"d":"6.60"},{"v":6,"d":"6.00"},{"v":-6,"d":"-6.00"},null,null,{"v":3.2,"d":"3.20"},{"v":9.5,"d":"9.50"},{"v":12.8,"d":"12.80"},{"v":13.4,"d":"13.40"},{"v":15.3,"d":"15.30"},{"$nulls":3},{"v":-5.25,"d":"-5.250"},{"v":-4.03,"d":"-4.030"},-4.624,0,"HMYH"]
[29574,587.35034,"C23H45N11O7","Glu-Lys-Arg-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CCCCN)C(N[C@@H](CCCN=C(N)N)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-9.26,-14.89,{"v":4,"d":"4.00"},0.93,22,0,0,0.019,587.35,11,15,null,11.5,{"v":10.8,"d":"10.80"},{"v":10.1,"d":"10.10"},{"v":8.1,"d":"8.10"},{"v":-2.9,"d":"-2.90"},null,{"v":3.2,"d":"3.20"},{"v":3.9,"d":"3.90"},{"$nulls":6},{"v":-14.15,"d":"-14.150"},{"v":-12.19,"d":"-12.190"},-10.053,0,"EKRR"]
[29599,588.302,"C27H40N8O7","Ile-Trp-Asp-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC(O)=O)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-5.51,-5.82,{"v":2,"d":"2.00"},1.04,17,2,0,0.015,588.3,9,11,null,11.3,{"v":8.2,"d":"8.20"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.1,"d":"3.10"},{"v":3.8,"d":"3.80"},{"v":14.7,"d":"14.70"},{"v":15.6,"d":"15.60"},{"$nulls":4},{"v":-5.51,"d":"-5.510"},{"v":-5.56,"d":"-5.560"},-6.079,0,"IWDR"]
[29640,589.26086,"C25H35N9O8","Arg-Asp-Tyr-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC(O)=O)C(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-8.51,-9.6,{"v":3,"d":"3.00"},1.06,17,2,0,0.017,589.26,10,13,null,11.3,{"v":7.8,"d":"7.80"},{"v":6.5,"d":"6.50"},{"v":-3,"d":"-3.00"},{"v":-6,"d":"-6.00"},null,{"v":3.1,"d":"3.10"},{"v":3.8,"d":"3.80"},{"v":9.5,"d":"9.50"},{"$nulls":5},{"v":-9.12,"d":"-9.120"},{"v":-8.53,"d":"-8.530"},-9.646,0,"RDYH"]
[29667,590.24487,"C25H34N8O9","Arg-Trp-Asp-Asp",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC(O)=O)C(N[C@@H](CC(O)=O)C(O)=O)=O)=O)=O",-9.81,-9.09,{"v":2,"d":"2.00"},1.33,17,2,0,0.017,590.24,10,13,null,11.3,{"v":7.8,"d":"7.80"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":2.8,"d":"2.80"},{"v":3.6,"d":"3.60"},{"v":4.7,"d":"4.70"},{"$nulls":5},{"v":-12.07,"d":"-12.070"},{"v":-14.13,"d":"-14.130"},-15.205,0,"RWDD"]
[29705,591.25404,"C27H37N5O10","mycobactin M",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12069",{"$nulls":4},"ON(CCCCCC(NC(=O)C1COC(N1)=C1C=CC=CC1=O)C(=O)OCCC(=O)NC1CCCCN(O)C1=O)C=O",-1.39,-1.62,0.92,{"v":0,"d":"0.00"},14,0,0,0.008,591.25,5,10,null,4.5,{"v":-2.1,"d":"-2.10"},{"v":-5.6,"d":"-5.60"},{"v":-5.7,"d":"-5.70"},null,null,{"v":8.1,"d":"8.10"},{"v":8.7,"d":"8.70"},{"v":14.3,"d":"14.30"},{"v":15.2,"d":"15.20"},{"$nulls":4},{"v":-0.58,"d":"-0.580"},{"v":-0.62,"d":"-0.620"},-1.937,0]
[29770,593.24856,"C30H35N5O8","Glu-Trp-Pro-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N1[C@@H](CCC1)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-2.52,-2.31,{"v":1,"d":"1.00"},0.91,13,3,0,0.012,593.25,7,9,null,8.1,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":3.9,"d":"3.90"},{"v":9.5,"d":"9.50"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":16.2,"d":"16.20"},null,null,{"v":-3.78,"d":"-3.780"},{"v":-5.13,"d":"-5.130"},-5.986,0,"EWPY"]
[29795,593.40565,"C30H60NO8P","[PC (6:0/16:0)] 1-hexanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01011227",{"$nulls":5},"VBVGENVSYPOMJJ-UHFFFAOYSA-N",{"$nulls":30},0]
[29836,594.22942,"C26H38N6O6S2","Gln-Met-Met-Trp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(N)=O)C(N[C@@H](CCSC)C(N[C@@H](CCSC)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)=O)=O)=O",-4.49,-3.53,{"v":1,"d":"1.00"},{"v":0.4,"d":"0.40"},18,2,0,0.012,594.23,7,7,null,7.9,{"v":-1,"d":"-1.00"},{"$nulls":4},{"v":3.7,"d":"3.70"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},{"v":16.1,"d":"16.10"},{"$nulls":3},{"v":-4.44,"d":"-4.440"},{"v":-4.24,"d":"-4.240"},-3.848,0,"QMMW"]
[29901,595.59035,"C38H77NO3","[SP (20:0)] N-(eicosanoyl)-sphinganine",null,5.2,null,"Lipids: Sphingolipids","Lipidmaps_HMDB","Ceramides",null,null,"LMSP02020009","HMDB11764",{"$nulls":4},"ZWAUSWHRQBSECP-PQQNNWGCSA-N","CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC",12.85,12.85,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},35,0,0,0.005,595.59,3,3,null,null,{"v":-2.8,"d":"-2.80"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":14.4,"d":"14.40"},{"v":15.2,"d":"15.20"},{"v":16.3,"d":"16.30"},{"$nulls":5},{"v":12.85,"d":"12.850"},{"v":12.85,"d":"12.850"},{"v":12.85,"d":"12.850"},0]
[29926,596.22308,"C28H32N6O9","Asp-Tyr-Tyr-His",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-5.6,-4.62,{"v":2,"d":"2.00"},1.16,15,3,0,0.015,596.22,9,11,null,8.2,{"v":6.5,"d":"6.50"},{"v":-6,"d":"-6.00"},{"v":-6,"d":"-6.00"},null,null,{"v":3,"d":"3.00"},{"v":3.7,"d":"3.70"},{"v":9.2,"d":"9.20"},{"v":9.8,"d":"9.80"},{"v":13.1,"d":"13.10"},{"v":14.9,"d":"14.90"},null,null,{"v":-5.89,"d":"-5.890"},{"v":-6.44,"d":"-6.440"},-7.368,0,"DYYH"]
[29967,597.22572,"C29H35N5O7S","Asp-Met-Phe-Trp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](CCSC)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)=O)=O)=O",-1.74,-1.58,{"v":1,"d":"1.00"},0.96,16,3,0,0.012,597.23,7,8,null,8.2,{"$nulls":5},{"v":3.2,"d":"3.20"},{"v":3.9,"d":"3.90"},{"v":14.5,"d":"14.50"},{"v":15,"d":"15.00"},{"v":15.5,"d":"15.50"},{"v":16.3,"d":"16.30"},null,null,{"v":-3,"d":"-3.000"},{"v":-4.54,"d":"-4.540"},-5.366,0,"DMFW"]
[30004,599.23398,"C27H33N7O9","Glu-Glu-His-Trp",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CCC(O)=O)C(N[C@@H](CC1=CNC=N1)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)=O)=O)=O",{"v":-6.3,"d":"-6.30"},-5.89,{"v":2,"d":"2.00"},1.22,17,3,0,0.015,599.23,9,11,null,8.16,6.53,{"$nulls":4},3.19,{"v":3.7,"d":"3.70"},4.21,13.07,14.49,15.11,null,null,-8.55,{"v":-10.8,"d":"-10.80"},-11.792,0,"EEHW"]
[30032,600.36622,"C35H52O8","Phorbol 12-tiglate 13-decanoate",null,5.5,null,null,"KEGG",null,null,"C09157",{"$nulls":3},"59086-92-9",8118,null,"QWYNFKKVBDGBLL-KFWZAFQTSA-N","CCCCCCCCCC(=O)O[C@]12[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]3(O)[C@H](C)[C@H]1OC(=O)C(\\C)=C\\C)C2(C)C",5.69,5.69,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},14,0,0,0.005,600.37,3,6,null,-2.7,{"v":-3.3,"d":"-3.30"},{"v":-3.9,"d":"-3.90"},{"v":-6,"d":"-6.00"},{"v":-6.7,"d":"-6.70"},null,{"v":12.6,"d":"12.60"},{"v":13.9,"d":"13.90"},{"v":15.2,"d":"15.20"},{"$nulls":5},{"v":5.69,"d":"5.690"},{"v":5.69,"d":"5.690"},5.686,0]
[30097,602.34549,"C34H50O9","Avermectin B2a aglycone",null,5.5,null,"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG","Biosynthesis of 12-, 14- and 16-membered macrolides","map00522","C11971",{"$nulls":6},"OHOQCCGOWLRCOH-BWHVHRGVSA-N","CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\\C=C(C)\\[C@@H](O)[C@@H](C)\\C=C\\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C[C@H](O)[C@@H]1C",3.21,3.21,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,0.007,602.35,4,8,null,-1.1,{"v":-2.9,"d":"-2.90"},{"v":-3.4,"d":"-3.40"},{"v":-3.8,"d":"-3.80"},{"v":-3.8,"d":"-3.80"},null,{"v":12.6,"d":"12.60"},{"v":13.6,"d":"13.60"},{"v":14.7,"d":"14.70"},{"v":18.9,"d":"18.90"},{"$nulls":4},{"v":3.21,"d":"3.210"},{"v":3.21,"d":"3.210"},3.207,0]
[30122,603.28053,"C31H37N7O6","Asn-Trp-Trp-Val",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](C(C)C)C(O)=O)=O)=O)=O",-2.64,-2.4,{"v":1,"d":"1.00"},0.43,14,4,0,0.013,603.28,8,7,null,7,{"$nulls":5},{"v":3.6,"d":"3.60"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.5,"d":"15.50"},{"v":15.8,"d":"15.80"},{"v":16.2,"d":"16.20"},{"v":16.6,"d":"16.60"},null,{"v":-2.66,"d":"-2.660"},{"v":-2.74,"d":"-2.740"},-2.768,0,"NWWV"]
[30163,605.07716,"C16H25N5O16P2","GDP-glucose",null,null,"TBR","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Starch and sucrose metabolism","map00500","C00394",null,"HMDB03351","GDP-D-GLUCOSE",null,5223,6900,"MVMSCBBUIHUTGJ-IKVBDKFJSA-N","NC1=NC(=O)c2ncn(C3O[C@H](COP(O)(=O)OP(O)(=O)OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)c2N1",-4.77,-6.97,{"v":0,"d":"0.00"},1.67,9,2,2,0.017,605.08,10,17,null,-2.7,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.8,"d":"-3.80"},null,{"v":1.7,"d":"1.70"},{"v":3.2,"d":"3.20"},{"v":8,"d":"8.00"},{"v":12,"d":"12.00"},{"v":12.6,"d":"12.60"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":14.8,"d":"14.80"},{"v":-9.2,"d":"-9.200"},{"v":-9.61,"d":"-9.610"},-10.399,0,null,"Central","TBR",{"$nulls":4},"Humancyc","Ecocyc"]
[30188,606.21819,"C28H38N4O7S2","Met-Met-Tyr-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCSC)C(N[C@@H](CCSC)C(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-2.86,-1.6,{"v":1,"d":"1.00"},{"v":0.6,"d":"0.60"},17,2,0,0.012,606.22,7,8,null,8.1,{"v":-6,"d":"-6.00"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":9.2,"d":"9.20"},{"v":9.8,"d":"9.80"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":16,"d":"16.00"},null,null,{"v":-2.81,"d":"-2.810"},{"v":-2.4,"d":"-2.400"},-1.994,0,"MMYY"]
[30253,608.17412,"C28H32O15","Diosmin",{"$nulls":3},"Xenobiotics Drugs etc","KEGG",null,null,"C10039",{"$nulls":3},"520-27-4",null,3676,"GZSOSUNBTXMUFQ-YFAPSIMESA-N","COc1ccc(cc1O)C1=CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O1",-0.44,-0.44,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},7,3,0,0.013,608.17,8,15,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},null,{"v":9,"d":"9.00"},{"v":9.7,"d":"9.70"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":13,"d":"13.00"},{"v":13.5,"d":"13.50"},{"v":14.5,"d":"14.50"},{"v":15,"d":"15.00"},{"v":-0.44,"d":"-0.440"},{"v":-0.45,"d":"-0.450"},-0.756,0]
[30268,608.28864,"C37H40N2O6","Pycnamine",null,6,null,null,"KEGG",null,null,"C09615",{"$nulls":3},"569-16-4",null,null,"DFOCUWZXJBAUSQ-FQLXRVMXSA-N","COc1cc2CCN(C)[C@@H]3Cc4ccc(Oc5cc(C[C@H]6N(C)CCc7cc(OC)c(OC)c(Oc1cc23)c67)ccc5O)cc4",5.71,-0.61,{"v":2,"d":"2.00"},{"v":0,"d":"0.00"},3,4,0,0.002,608.29,1,6,null,8.4,{"v":7.8,"d":"7.80"},{"v":-4.5,"d":"-4.50"},{"v":-5,"d":"-5.00"},{"v":-5.5,"d":"-5.50"},null,{"v":8.9,"d":"8.90"},{"$nulls":7},{"v":1.08,"d":"1.080"},{"v":4.59,"d":"4.590"},5.708,0]
[30318,610.18977,"C28H34O15","Neohesperidin",{"$nulls":3},"Biosynthesis of Secondary Metabolites","KEGG_Metacyc_Lipidmaps","Flavonoid biosynthesis","map00941","C09806","LMPK12140452",null,"CPD-7074","13241-33-3",7504,3679,"ARGKVCXINMKCAZ-UZRWAPQLSA-N","COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O1",-0.31,-0.31,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},7,2,0,0.013,610.19,8,15,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},null,{"v":9.1,"d":"9.10"},{"v":9.9,"d":"9.90"},{"v":12.1,"d":"12.10"},{"v":12.7,"d":"12.70"},{"v":13.3,"d":"13.30"},{"v":14.1,"d":"14.10"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":-0.32,"d":"-0.320"},{"v":-0.32,"d":"-0.320"},-0.575,0]
[30359,611.22274,"C29H33N5O10","Glu-Trp-Asp-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC(O)=O)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-3.31,-3.58,{"v":1,"d":"1.00"},1.36,16,3,0,0.015,611.22,9,11,null,8.1,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":3,"d":"3.00"},{"v":3.6,"d":"3.60"},{"v":4.2,"d":"4.20"},{"v":9.5,"d":"9.50"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":15.8,"d":"15.80"},null,{"v":-6.65,"d":"-6.650"},{"v":-9.37,"d":"-9.370"},-10.422,0,"EWDY"]
[30384,612.33838,"C30H44N8O6","Arg-Lys-Phe-Tyr",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CCCCN)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-6.1,-9.13,{"v":3,"d":"3.00"},{"v":0.6,"d":"0.60"},19,2,0,0.015,612.34,9,11,null,11.3,{"v":10.3,"d":"10.30"},{"v":7.8,"d":"7.80"},{"v":-3,"d":"-3.00"},{"v":-6,"d":"-6.00"},null,{"v":3.3,"d":"3.30"},{"v":9.4,"d":"9.40"},{"v":15.3,"d":"15.30"},{"$nulls":5},{"v":-10.08,"d":"-10.080"},{"v":-9.23,"d":"-9.230"},-7.214,0,"RKFY"]
[30449,614.49103,"C39H66O5","DG(18",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07334",{"$nulls":4},"XCLMBBCBHPZMPV-ONZYHZSESA-N","CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC=CCC=CCC=CCC=CCC",11.97,11.97,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},33,0,0,0.002,614.49,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":11.97,"d":"11.970"},{"v":11.97,"d":"11.970"},11.972,0]
[30490,616.50668,"C39H68O5","[GL (16:1/20:3)] 1-(9Z-hexadecenoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps_HMDB","Diradylglycerols",null,null,"LMGL02010069","HMDB07140",{"$nulls":4},"NYQKJGFMVCFYDN-AMOZTXBCSA-N","CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC",12.33,12.33,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},34,0,0,0.002,616.51,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":12.33,"d":"12.330"},{"v":12.33,"d":"12.330"},12.334,0]
[30515,617.29216,"C27H39N9O8","Glu-Trp-Gln-Arg",null,21,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CCC(N)=O)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-7.29,-7.79,{"v":2,"d":"2.00"},{"v":0.9,"d":"0.90"},19,2,0,0.016,617.29,10,12,null,11.3,{"v":8.1,"d":"8.10"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":4,"d":"4.00"},{"v":14.5,"d":"14.50"},{"v":15.4,"d":"15.40"},{"$nulls":4},{"v":-7.29,"d":"-7.290"},{"v":-7.35,"d":"-7.350"},-8.047,0,"EWQR"]
[30556,618.52233,"C39H70O5","DG(18",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07303",{"$nulls":4},"ODCPEIIXENHNQQ-WEJPQBCCSA-N","CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC=CCC=CCC=CCC",12.7,12.7,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},35,0,0,0.002,618.52,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":12.7,"d":"12.700"},{"v":12.7,"d":"12.700"},12.696,0]
[30605,620.53798,"C39H72O5","diolein",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD-11689",{"$nulls":3},"WSCSXJUESYNIOA-SGKMRKLKSA-N","CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCCCC",11.5,13.06,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},36,0,0,0.002,620.54,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.3,"d":"-7.30"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":13.06,"d":"13.060"},{"v":13.06,"d":"13.060"},13.058,0]
[30645,621.43695,"C32H64NO8P","[PC (14:0/10:0)] 1-tetradecanoyl-2-decanoyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010473",{"$nulls":5},"QGFRSAVKJVFKHX-UHFFFAOYSA-N",{"$nulls":30},0]
[30686,622.55363,"C39H74O5","[GL (18:0/18:1)] 1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","KEGG_Lipidmaps_HMDB","Diradylglycerols",null,"C00165","LMGL02010043","HMDB07160",{"$nulls":3},4349,"SAEPUUXWQQNLGN-LVVMQYBKSA-N","CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCC=CCCCCCCCC",13.42,13.42,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},37,0,0,0.002,622.55,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":13.42,"d":"13.420"},{"v":13.42,"d":"13.420"},13.419,0]
[30711,624.20542,"C29H36O15","Forsythiaside",null,5.5,null,null,"KEGG",null,null,"C10456",{"$nulls":3},"79916-77-1",null,null,"DTOUWTJYUCZJQD-UJERWXFOSA-N","C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O",0.82,0.82,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},11,2,0,0.014,624.21,9,14,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},{"v":-3.9,"d":"-3.90"},{"v":-6.3,"d":"-6.30"},null,{"v":9,"d":"9.00"},{"v":9.6,"d":"9.60"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.1,"d":"13.10"},{"v":13.7,"d":"13.70"},{"v":14.2,"d":"14.20"},{"v":0.82,"d":"0.820"},{"v":0.81,"d":"0.810"},{"v":0.48,"d":"0.480"},0]
[30776,628.26724,"C37H40O9","Resiniferatoxin",null,5.5,null,null,"KEGG",null,null,"C09179",{"$nulls":3},"57444-62-9",null,null,"OYWHJFQVSOUQSF-PKRQWDGKSA-N","COc1cc(O)ccc1CC(=O)OCC1=C[C@H]2[C@H]3OC4(Cc5ccccc5)O[C@]3(C[C@@H](C)[C@]2(O4)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1)C(C)=C",5.59,5.59,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},9,2,0,0.003,628.27,2,8,null,-3.9,{"v":-4,"d":"-4.00"},{"v":-4.6,"d":"-4.60"},{"v":-5.1,"d":"-5.10"},{"v":-5.6,"d":"-5.60"},null,{"v":9.2,"d":"9.20"},{"v":12.6,"d":"12.60"},{"$nulls":6},{"v":5.59,"d":"5.590"},{"v":5.58,"d":"5.580"},5.359,0]
[30817,630.35565,"C39H50O7","[PR] Peridinin",null,5,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR01070007",{"$nulls":5},"UYRDHEJRPVSJFM-VSWVFQEASA-N",{"$nulls":30},0]
[30842,632.2707,"C31H36N8O7","Asn-Trp-Trp-Gln",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-4.82,-4.51,{"v":1,"d":"1.00"},0.51,16,4,0,0.014,632.27,9,8,null,7,{"v":-1,"d":"-1.00"},{"$nulls":4},{"v":3.5,"d":"3.50"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":15.5,"d":"15.50"},{"v":15.8,"d":"15.80"},{"v":16.3,"d":"16.30"},null,null,{"v":-4.84,"d":"-4.840"},{"v":-4.83,"d":"-4.830"},-4.817,0,"NWWQ"]
[30883,634.45972,"C41H62O5","DG(18",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07346",{"$nulls":4},"AMHBGJKUDUMUFD-BOUSCSLNSA-N","CCC=CCC=CCC=CCC=CCCCCC(=O)OC[C@H](CO)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC",11.41,11.41,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},31,0,0,0.002,634.46,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":11.41,"d":"11.410"},{"v":11.41,"d":"11.410"},11.413,0]
[30903,{"v":635.4526,"d":"635.45260"},"C33H66NO8P","PE(14:0/14:0)",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260","C00350",null,"HMDB08821",{"$nulls":4},"NEZDNQCXEZDCBI-WJOKGBTCSA-N","CCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC",8.34,8.33,{"v":1,"d":"1.00"},0.98,35,0,1,0.003,635.45,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":8.34,"d":"8.340"},{"v":8.2,"d":"8.200"},7.488,0]
[30972,638.49103,"C41H66O5","[GL (18:3/20:4)] 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps_HMDB","Diradylglycerols",null,null,"LMGL02010142","HMDB07315",{"$nulls":4},"LNULHVHEFBREGW-RRJBTLHSSA-N","CCCCCC=CCC=CCC=CCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC",12.14,12.14,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},33,0,0,0.002,638.49,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":12.14,"d":"12.140"},{"v":12.14,"d":"12.140"},12.137,0]
[31013,640.50668,"C41H68O5","[GL (16:1/22:5)] 1-(9Z-hexadecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps_HMDB","Diradylglycerols",null,null,"LMGL02010161","HMDB07149",{"$nulls":4},"ZLRHCSCBOSNBCZ-BLHWWIFISA-N","CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC",12.5,12.5,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},34,0,0,0.002,640.51,1,3,null,-3,{"v":-6.8,"d":"-6.80"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":12.5,"d":"12.500"},{"v":12.5,"d":"12.500"},12.499,0]
[31038,641.28361,"C34H43NO11","Demethyl-desacetyl-rifamycin SV",null,5.5,null,"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG_Metacyc","Biosynthesis of ansamycins","map01051","C14725",null,null,"CPD-10238",{"$nulls":3},"SZBBSPYCRZEOIN-JBVOWMGNSA-N","C[C@H]1\\C=C/C=C(C)\\C(=O)Nc2cc(O)c3c4C(=O)C(C)(Oc4c(C)c(O)c3c2O)O\\C=C/[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H]1O",3.09,3.09,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,2,0,0.012,641.28,8,11,null,-3,{"v":-3,"d":"-3.00"},{"v":-3,"d":"-3.00"},{"v":-3.1,"d":"-3.10"},{"v":-6.1,"d":"-6.10"},null,{"v":6.8,"d":"6.80"},{"v":8.5,"d":"8.50"},{"v":10.3,"d":"10.30"},{"v":13.9,"d":"13.90"},{"v":14.4,"d":"14.40"},{"v":14.7,"d":"14.70"},{"v":15.1,"d":"15.10"},{"v":15.7,"d":"15.70"},{"v":3.07,"d":"3.070"},{"v":2.39,"d":"2.390"},0.618,0]
[31079,643.3006,"C35H41N5O7","Leu-Trp-Tyr-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(C)C)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-1.17,0.11,{"v":1,"d":"1.00"},{"v":0.6,"d":"0.60"},15,4,0,0.012,643.3,8,8,null,8.1,{"v":-6,"d":"-6.00"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":9.2,"d":"9.20"},{"v":9.8,"d":"9.80"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":16,"d":"16.00"},null,null,{"v":-1.12,"d":"-1.120"},{"v":-0.7,"d":"-0.700"},{"v":-0.29,"d":"-0.290"},0,"LWYY"]
[31104,644.53798,"C41H72O5","DG(20",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07394",{"$nulls":4},"ZDDUXIPAYGHVPB-RXMCXTHDSA-N","CCCCCCC=CCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC=CCC=CCC=CCCCCC",13.22,13.22,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},36,0,0,0.002,644.54,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":13.22,"d":"13.220"},{"v":13.22,"d":"13.220"},13.223,0]
[31169,647.48901,"C35H70NO7P","PE(14:0/P-16:0)",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260","C00350",null,"HMDB08850",{"$nulls":4},"SSSVBZIEDMXADP-CLCWMZMISA-N","CCCCCCCCCCCCCCC=CO[C@H](COC(=O)CCCCCCCCCCCCC)COP(O)(=O)OCCN",9.62,9.61,{"v":1,"d":"1.00"},0.98,36,0,1,0.003,647.49,2,5,null,7.8,{"v":-4.8,"d":"-4.80"},{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":9.62,"d":"9.620"},{"v":9.48,"d":"9.480"},{"v":8.77,"d":"8.770"},0]
[31206,648.67843,"C44H88O2","hexacosanyl octadecanoate",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD-7791",{"$nulls":3},"NHKDEMRRYWOJOF-UHFFFAOYSA-N","CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC",16.36,18.4,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},42,0,0,{"v":0,"d":"0.000"},648.68,0,1,null,-7,{"$nulls":13},{"v":18.4,"d":"18.400"},{"v":18.4,"d":"18.400"},18.396,0]
[31234,649.46825,"C34H68NO8P","[PE methyl(14:0/14:0)] 1,2-ditetradecanoyl-sn-glycero-3-phospho-N-methylethanolamine",null,6,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoethanolamines",null,null,"LMGP02010334",{"$nulls":5},"JYWNCNMWXJZGME-UHFFFAOYSA-N",{"$nulls":30},0]
[31259,650.58493,"C41H78O5","[GL (16:0/22:1)] 1-hexadecanoyl-2-(13Z-docosenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps_HMDB","Diradylglycerols",null,null,"LMGL02010106","HMDB07116",{"$nulls":4},"AQKZYWKDVXMSNP-VAINBGCVSA-N","CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCC=CCCCCCCCC",14.31,14.31,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},39,0,0,0.002,650.58,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":14.31,"d":"14.310"},{"v":14.31,"d":"14.310"},14.309,0]
[31300,652.31485,"C39H44N2O7","Thalidasine",null,6,null,null,"KEGG",null,null,"C09656",{"$nulls":3},"16623-56-6",null,null,"SVQMVSCWYACSCP-KYJUHHDHSA-N","COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(Oc5c6CCN(C)[C@@H](Cc7ccc(Oc1c2)cc7)c6cc(OC)c5OC)c34",6.32,-0.62,{"v":2,"d":"2.00"},{"v":0,"d":"0.00"},5,4,0,{"v":0,"d":"0.000"},652.31,0,7,null,8.4,{"v":7.8,"d":"7.80"},{"v":-4.3,"d":"-4.30"},{"v":-4.7,"d":"-4.70"},{"v":-5,"d":"-5.00"},{"$nulls":9},{"v":1.17,"d":"1.170"},{"v":4.71,"d":"4.710"},6.208,0]
[31365,658.49611,"C44H66O4","ubiquinone-7",null,5.5,null,"Metabolism of Cofactors and Vitamins","Metacyc","ubiquinone-7 biosynthesis (eukaryotic) __ ubiquinone-7 biosynthesis (prokaryotic)",{"$nulls":4},"CPD-9717",null,46448,null,"DBESHHFMIFSNRV-RJYQSXAYSA-N","COC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)=C(C)C1=O",10.09,12.18,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},22,0,0,{"v":0,"d":"0.000"},658.5,0,4,null,-4.7,{"v":-6.1,"d":"-6.10"},{"$nulls":12},{"v":12.18,"d":"12.180"},{"v":12.18,"d":"12.180"},12.177,0]
[31406,661.46825,"C35H68NO8P","PE(14:0/16:1(9Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260","C00350",null,"HMDB08825",{"$nulls":4},"AZKOMSGSPCBHKK-AVKQKRQHSA-N","CCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCC=CCCCCCC",8.86,8.86,{"v":1,"d":"1.00"},0.98,36,0,1,0.003,661.47,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":8.86,"d":"8.860"},{"v":8.72,"d":"8.720"},8.015,0]
[31431,662.58493,"C42H78O5","[GL (17:2/22:0)] 1-(9Z,12Z-heptadecadienoyl)-2-docosanoyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Diradylglycerols",null,null,"LMGL02010134",{"$nulls":5},"ORWBMUJJLVCRNX-YASDLJLBSA-N",{"$nulls":30},0]
[31496,664.50668,"C43H68O5","DG(22:5(7Z,10Z,13Z,16Z,19Z)/18:3(6Z,9Z,12Z)/0:0)",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07742",{"$nulls":4},"IDHFFBJFOLOWQF-ZPLIEFBKSA-N","CCCCCC=CCC=CCC=CCCCCC(=O)O[C@@H](CO)COC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC",12.66,12.66,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},34,0,0,0.002,664.51,1,3,null,-3,{"v":-6.8,"d":"-6.80"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":12.66,"d":"12.660"},{"v":12.66,"d":"12.660"},12.664,0]
[31504,664.60058,"C42H80O5","DG(24:1(15Z)/15:0/0:0)",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07822",{"$nulls":4},"MXESSGYBWUIDPK-JCEJMGBYSA-N","CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCC=CCCCCCCCC",14.75,14.75,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},40,0,0,0.002,664.6,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":14.75,"d":"14.750"},{"v":14.75,"d":"14.750"},14.753,0]
[31561,666.61623,"C42H82O5","DG(15:0/24:0/0:0)",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07093",{"$nulls":4},"UXZBGLVLPDUMME-FAIXQHPJSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCC",15.12,15.12,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},41,0,0,0.002,666.62,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":15.12,"d":"15.120"},{"v":15.12,"d":"15.120"},15.115,0]
[31586,668.53798,"C43H72O5","DG(18:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07206",{"$nulls":4},"YJHQVQIVRKJNNG-YPKFTTCHSA-N","CCCCCC=CCC=CCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC=CCC=CCC=CCC=CCC",13.39,13.39,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},36,0,0,0.001,668.54,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":13.39,"d":"13.390"},{"v":13.39,"d":"13.390"},13.388,0]
[31627,670.55363,"C43H74O5","DG(18",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07348",{"$nulls":4},"MLKOWSFMVFMITR-UQJNFHCUSA-N","CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC",13.75,13.75,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},37,0,0,0.001,670.55,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":13.75,"d":"13.750"},{"v":13.75,"d":"13.750"},{"v":13.75,"d":"13.750"},0]
[31692,673.50464,"C37H72NO7P","PE(16:1(9Z)/P-16:0)",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260","C00350",null,"HMDB08982",{"$nulls":4},"VNAHWIQCBOQKAJ-LSHIAAAISA-N","CCCCCCCCCCCCCCC=CO[C@H](COC(=O)CCCCCCCC=CCCCCCC)COP(O)(=O)OCCN",10.15,10.14,{"v":1,"d":"1.00"},0.98,37,0,1,0.003,673.5,2,5,null,7.8,{"v":-4.8,"d":"-4.80"},{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.15,"d":"10.150"},{"v":10.01,"d":"10.010"},9.297,0]
[31733,674.60018,"C47H78O2","CE(20:3(8Z,11Z,14Z))",null,5,null,"Lipids: Sterol lipids","KEGG_HMDB","Bile acid biosynthesis","map00120","C02530",null,"HMDB06736",{"$nulls":4},"MLPRJPSMAFZPLA-PJSAOELNSA-N","CCCCCC=CCC=CCC=CCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C",14.73,14.73,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},22,0,0,{"v":0,"d":"0.000"},674.6,0,1,null,-7,{"$nulls":13},{"v":14.73,"d":"14.730"},{"v":14.73,"d":"14.730"},14.726,0]
[31758,676.54893,"C38H76O9","[FA (32:0/3:0)] 1-(O-alpha-D-glucopyranosyl)-(3R,29S,31R)-dotriacontanetriol",null,5,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty acyl glycosides",null,null,"LMFA13010017",{"$nulls":5},"QJUZTIGXFRDBDT-WBGXBLNRSA-N",{"$nulls":30},0]
[31785,677.28495,"C38H39N5O7","Phe-Trp-Tyr-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-0.39,0.53,{"v":1,"d":"1.00"},{"v":0.6,"d":"0.60"},15,5,0,0.012,677.28,8,8,null,7.7,{"v":-6,"d":"-6.00"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":9.2,"d":"9.20"},{"v":9.8,"d":"9.80"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":16,"d":"16.00"},null,null,{"v":-0.38,"d":"-0.380"},{"v":0.02,"d":"0.020"},0.146,0,"FWYY"]
[31823,678.61623,"C43H82O5","[GL (18:1/22:0)] 1-(9Z-octadecenoyl)-2-docosanoyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps_HMDB","Diradylglycerols",null,null,"LMGL02010156","HMDB07231",{"$nulls":4},"NHEBXUGDQJUJJE-ZKLBNZMTSA-N","CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCC=CCCCCCC",15.2,15.2,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},41,0,0,0.001,678.62,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":15.2,"d":"15.200"},{"v":15.2,"d":"15.200"},15.198,0]
[31888,683.64277,"C42H85NO5","N-(2-hydroxytetracosanoyl)-phytosphingosine",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD-8458",{"$nulls":3},"ZFUXWVVVWGWGPQ-UHFFFAOYSA-N","CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC",10.84,12.68,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},39,0,0,0.007,683.64,5,5,null,-2.8,{"v":-3.2,"d":"-3.20"},{"v":-3.4,"d":"-3.40"},{"v":-3.6,"d":"-3.60"},{"v":-5.5,"d":"-5.50"},null,{"v":13,"d":"13.00"},{"v":13.6,"d":"13.60"},{"v":14.8,"d":"14.80"},{"v":15.4,"d":"15.40"},{"v":16.3,"d":"16.30"},{"$nulls":3},{"v":12.68,"d":"12.680"},{"v":12.68,"d":"12.680"},12.682,0]
[31929,687.52026,"C38H74NO7P","PE(15:0/P-18:1(9Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260","C00350",null,"HMDB08919",{"$nulls":4},"UGJKHZQGWKVNSH-AKQNLXICSA-N","CCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC=CCCCCCCCCC=CCCCCCC",10.59,10.58,{"v":1,"d":"1.00"},0.98,38,0,1,0.003,687.52,2,5,null,7.8,{"v":-4.8,"d":"-4.80"},{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.59,"d":"10.590"},{"v":10.45,"d":"10.450"},9.741,0]
[31954,689.49955,"C37H72NO8P","PE(16:0/16:1(9Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260","C00350",null,"HMDB08924",{"$nulls":4},"CZOSTDZGCCEZTJ-WMHOIYFHSA-N","CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCCCCCC)COP(O)(=O)OCCN",9.75,9.74,{"v":1,"d":"1.00"},0.98,38,0,1,0.003,689.5,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":9.75,"d":"9.750"},{"v":9.61,"d":"9.610"},8.904,0]
[31979,690.52233,"C45H70O5","DG(20:4(8Z,11Z,14Z,17Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07555",{"$nulls":4},"FQRITGZWODRJRD-FAFYFKLOSA-N","CCCCCC=CCC=CCC=CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC",13.19,13.19,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},35,0,0,0.001,690.52,1,3,null,-3,{"v":-6.8,"d":"-6.80"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":13.19,"d":"13.190"},{"v":13.19,"d":"13.190"},13.191,0]
[32020,692.44171,"C39H65O8P","[GP (18:3/18:3)] 2,3-di-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-1-phosphate",null,5.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphates",null,null,"LMGP10010017",{"$nulls":5},"SCTIGCPAHAZQNF-CGENZCGBSA-N",{"$nulls":30},0]
[32085,696.54815,"C48H72O3","2-Octaprenyl-3-methyl-6-methoxy-1,4-benzoquinone",null,5.5,"Trypanocyc_TBR","Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Ubiquinone biosynthesis","map00130","C05814",null,null,"OCTAPRENYL-METHYL-METHOXY-BENZQ",null,1232,null,"FLYBTLROCQBHMR-KFSSTAEESA-N","COC1=CC(=O)C(C)=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O",14.24,14.24,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},24,0,0,{"v":0,"d":"0.000"},696.55,0,3,null,-4.9,{"v":-9.6,"d":"-9.60"},{"$nulls":12},{"v":14.24,"d":"14.240"},{"v":14.24,"d":"14.240"},14.243,0,null,null,"Trypanocyc_TBR",null,"PfApicyc",{"$nulls":3},"Ecocyc"]
[32122,698.58493,"C45H78O5","[GL (20:2/22:3)] 1-(11Z,14Z-eicosadienoyl)-2-(10Z,13Z,16Z-docosatrienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Diradylglycerols",null,null,"LMGL02010238",{"$nulls":5},"KYAVGXMQYNNJOA-KDNOMCLOSA-N",{"$nulls":30},0]
[32150,699.52026,"C39H74NO7P","PE(P-18:1(11Z)/16:1(9Z))",null,6,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoethanolamines",{"$nulls":3},"HMDB11405",{"$nulls":4},"VOXTUTPXXDMGBT-KTHSIHKKSA-N","CCCCCCC=CCCCCCCCCC=COC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCC=CCCCCCC",10.67,10.66,{"v":1,"d":"1.00"},0.98,38,0,1,0.003,699.52,2,5,null,7.8,{"v":-4.7,"d":"-4.70"},{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.67,"d":"10.670"},{"v":10.53,"d":"10.530"},9.824,0]
[32215,702.53758,"C50H70O2","demethylmenaquinone-8",null,5.5,null,"Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Ubiquinone biosynthesis","map00130","C05818",null,null,"DEMETHYLMENAQUINONE",null,48455,null,"WALCBDVYDNDULV-RVDMUPIBSA-N","CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)C2=C(C=CC=C2)C1=O",12.75,14.72,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},23,1,0,{"v":0,"d":"0.000"},702.54,0,2,null,-7.2,{"v":-9.1,"d":"-9.10"},{"$nulls":4},{"v":12.5,"d":"12.50"},{"$nulls":7},{"v":14.72,"d":"14.720"},{"v":14.72,"d":"14.720"},14.723,0,{"$nulls":4},"PfApicyc",{"$nulls":3},"Ecocyc"]
[32216,702.54346,"C43H74O7","Ecdysone palmitate",null,5.5,null,null,"KEGG_Metacyc",null,null,"C02681",null,null,"CPD-429",null,4742,null,"GLFFUXFTPFZULM-AQHFZAGCSA-N","CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@H]2C(=O)C=C3C(CC[C@]4(C)C(CC[C@@]34O)[C@H](C)[C@H](O)CCC(C)(C)O)[C@@]2(C)C[C@@H]1O",8.61,8.61,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},21,0,0,0.006,702.54,4,6,null,-2.6,{"v":-2.8,"d":"-2.80"},{"v":-3.2,"d":"-3.20"},{"v":-3.3,"d":"-3.30"},{"v":-6,"d":"-6.00"},null,{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":14.9,"d":"14.90"},{"v":15.6,"d":"15.60"},{"v":18.9,"d":"18.90"},{"$nulls":3},{"v":8.61,"d":"8.610"},{"v":8.61,"d":"8.610"},8.612,0]
[32281,704.74103,"C48H96O2","octacosanyl icosanoate",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD-7782",{"$nulls":3},"KLWFPPBLCATZNG-UHFFFAOYSA-N","CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC",17.95,20.17,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},46,0,0,{"v":0,"d":"0.000"},704.74,0,1,null,-7,{"$nulls":13},{"v":20.17,"d":"20.170"},{"v":20.17,"d":"20.170"},20.174,0]
[32306,705.53085,"C38H76NO8P","[PC (15:0/15:0)] 1-pentadecanoyl-2-pentadecanoyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010531",{"$nulls":5},"LJARBVLDSOWRJT-UHFFFAOYSA-N",{"$nulls":30},0]
[32347,707.53362,"C41H73NO8","[PR] bacteriohopane-,32,33,34-triol-35-cyclitol",null,5,null,"Lipids: Prenols","Lipidmaps","Hopanoids",null,null,"LMPR04000011",{"$nulls":5},"AGAUYSZNDYQXOM-UYDDSCQBSA-N",{"$nulls":30},0]
[32386,711.48389,"C39H70NO8P","PE(18:3(6Z,9Z,12Z)/16:1(9Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260","C00350",null,"HMDB09122",{"$nulls":4},"UUDSZBMTMYSASM-YIJAONSRSA-N","CCCCCCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCC=CCC=CCC=CCCCCC)COP(O)(=O)OCCN",9.56,9.55,{"v":1,"d":"1.00"},0.98,37,0,1,0.003,711.48,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":9.56,"d":"9.560"},{"v":9.42,"d":"9.420"},8.707,0]
[32436,714.52233,"C47H70O5","[GL (22:5/22:6)] 1-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps_HMDB","Diradylglycerols",null,null,"LMGL02010305","HMDB07759",{"$nulls":4},"GOUJNOAHBHZNEP-DOVAAHQDSA-N","CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC[C@H](CO)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC",13.36,13.36,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},35,0,0,0.001,714.52,1,3,null,-3,{"v":-6.8,"d":"-6.80"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":13.36,"d":"13.360"},{"v":13.36,"d":"13.360"},13.357,0]
[32477,716.53798,"C47H72O5","[GL (22:5/22:5)] 1,2-di-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps_HMDB","Diradylglycerols",null,null,"LMGL02010303","HMDB07758",{"$nulls":4},"XGLDFBKEMUUOPX-ZEXWWIQASA-N","CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)O[C@@H](CO)COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC",13.72,13.72,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},36,0,0,0.001,716.54,1,3,null,-3,{"v":-6.8,"d":"-6.80"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":13.72,"d":"13.720"},{"v":13.72,"d":"13.720"},13.719,0]
[32502,717.53085,"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",{"$nulls":5},"BDFWSIAKCXIBBG-DIPNUNPCSA-N",{"$nulls":30},0]
[32543,719.54651,"C39H78NO8P","[PE (17:0/17:0)] 1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine",null,6,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoethanolamines",null,null,"LMGP02010020",{"$nulls":5},"YSFFAUPDXKTJMR-UHFFFAOYSA-N",{"$nulls":30},0]
[32608,723.52026,"C41H74NO7P","PE(18:3(6Z,9Z,12Z)/P-18:1(11Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260","C00350",null,"HMDB09149",{"$nulls":4},"KDMBUUZGCXQNBE-XBICFDGKSA-N","CCCCCCC=CCCCCCCCCC=CO[C@H](COC(=O)CCCCC=CCC=CCC=CCCCCC)COP(O)(=O)OCCN",10.84,10.83,{"v":1,"d":"1.00"},0.98,38,0,1,0.003,723.52,2,5,null,7.8,{"v":-4.8,"d":"-4.80"},{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.84,"d":"10.840"},{"v":10.7,"d":"10.700"},9.989,0]
[32633,724.50431,"C41H73O8P","[GP (18:0/20:4)] 1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphate (ammonium salt)",null,5.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphates",null,null,"LMGP10010005",{"$nulls":5},"KLWOWXXRCHIIEB-JNZHLZGHSA-N",{"$nulls":30},0]
[32674,725.58057,"C42H79NO8","Glucosylceramide (d18:1/9Z-18:1)",null,5.2,null,"Lipids: Sphingolipids","KEGG_HMDB","Sphingolipid metabolism","map00600","C01190",null,"HMDB04970",{"$nulls":3},7223,"MVGFIPNJBNBHNC-HVFXMTMESA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCC=CCCCCCCCC",9.62,9.62,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},34,0,0,0.008,725.58,6,8,null,null,{"v":-3,"d":"-3.00"},{"v":-3.2,"d":"-3.20"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":12.2,"d":"12.20"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":14.5,"d":"14.50"},{"v":15,"d":"15.00"},{"v":15.9,"d":"15.90"},null,null,{"v":9.62,"d":"9.620"},{"v":9.62,"d":"9.620"},9.621,0]
[32723,727.55158,"C41H78NO7P","PE(P-16:0/20:2(11Z,14Z))",null,6,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoethanolamines",{"$nulls":3},"HMDB11349",{"$nulls":4},"NRDJGXANLABPHN-YKKPZWMYSA-N","CCCCCCCCCCCCCCC=COC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCC=CCC=CCCCCC",11.56,11.55,{"v":1,"d":"1.00"},0.98,40,0,1,0.003,727.55,2,5,null,7.8,{"v":-4.7,"d":"-4.70"},{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":11.56,"d":"11.560"},{"v":11.42,"d":"11.420"},10.713,0]
[32739,728.57436,"C49H76O4","ubiquinol-8",null,5.5,null,null,"Metacyc","mixed acid fermentation __ pyruvate oxidation pathway __ glycerol degradation I",{"$nulls":4},"CPD-9956",{"$nulls":3},"LOJUQFSPYHMHEO-SGHXUWJISA-N","COC1=C(O)C(C)=C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(O)=C1OC",13.34,14.91,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},25,1,0,0.003,728.57,2,4,null,-4.7,{"v":-5.1,"d":"-5.10"},{"v":-5.1,"d":"-5.10"},{"v":-5.4,"d":"-5.40"},null,null,{"v":10,"d":"10.00"},{"v":11.9,"d":"11.90"},{"$nulls":6},{"v":14.91,"d":"14.910"},{"v":14.91,"d":"14.910"},14.866,0,{"$nulls":4},"PfApicyc",{"$nulls":3},"Ecocyc"]
[32804,730.64753,"C47H86O5","DG(20",null,5,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07442",{"$nulls":4},"NCFNOKDEJVRVGG-DDYXGRGRSA-N","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCC=CCC=CCCCCC",16.25,16.25,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},43,0,0,0.001,730.65,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":16.25,"d":"16.250"},{"v":16.25,"d":"16.250"},16.252,0]
[32829,731.54651,"C40H78NO8P","PE(20:1(11Z)/15:0)",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260","C00350",null,"HMDB09252",{"$nulls":4},"NFNNYRWXNCCSSL-DYFSFZQGSA-N","CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(O)(=O)OCCN",11.09,11.08,{"v":1,"d":"1.00"},0.98,41,0,1,0.003,731.55,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":11.09,"d":"11.090"},{"v":10.95,"d":"10.950"},10.238,0]
[32870,733.48938,"C38H72NO10P","PS(16:0/16:1(9Z))",null,6,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoserines",{"$nulls":3},"HMDB12355",{"$nulls":5},"CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCCCCCC)COP(O)(=O)OC[C@H](N)C(O)=O",8.82,7.77,{"v":1,"d":"1.00"},1.95,39,0,1,0.004,733.49,3,7,null,7.1,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.5,"d":"1.50"},{"v":2.2,"d":"2.20"},{"$nulls":6},{"v":6.23,"d":"6.230"},{"v":5.65,"d":"5.650"},4.956,0]
[32895,733.56216,"C40H80NO8P","[PE (13:0/22:0)] 1-tridecanoyl-2-docosanoyl-sn-glycero-3-phosphoethanolamine",null,6,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoethanolamines",null,null,"LMGP02010236",{"$nulls":5},"LORCWCAFWLIZGE-UHFFFAOYSA-N",{"$nulls":30},0]
[32960,737.49957,"C41H72NO8P","PE(18:3(6Z,9Z,12Z)/18:2(9Z,12Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260","C00350",null,"HMDB09126",{"$nulls":4},"BCFQSZJFFUKGGT-JAPIZEPDSA-N","CCCCCCC=CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCCN",10.08,10.08,{"v":1,"d":"1.00"},0.98,38,0,1,0.003,737.5,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.08,"d":"10.080"},{"v":9.94,"d":"9.940"},9.235,0]
[33001,739.55159,"C42H78NO7P","[PC (14:2/20:4)] 1-tetradecyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01020021",{"$nulls":5},"QDJNAVHJGDXLRA-JPHHGWJMSA-N",{"$nulls":30},0]
[33021,741.53085,"C41H76NO8P","PC(18:3(6Z,9Z,12Z)/15:0)",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260","C00157",null,"HMDB08165",{"$nulls":4},"XECLFWWDBRCRPK-XRHIYUNWSA-N","CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC=CCC=CCC=CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C",7.47,9.15,{"v":1,"d":"1.00"},1.98,38,0,1,{"v":0,"d":"0.000"},741.53,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":9.16,"d":"9.160"},{"v":9.16,"d":"9.160"},9.162,0]
[33066,743.21399,"C21H43N7O18P2","Dihydrostreptomycin 3'alpha,6-bisphosphate",{"$nulls":4},"KEGG_Metacyc",null,null,"C01280",null,null,"DIHYDROSTREPTOMYCIN-3-ALPHA-6-BISPHOSPH",null,4587,2501,"ZDDYYKRGKUKSLN-TWBNDLJKSA-N","CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](OP(O)(O)=O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)COP(O)(O)=O)O[C@@H](CO)[C@H](O)[C@H]1O",-11.05,-10.17,{"v":3,"d":"3.00"},1.99,13,0,2,{"v":0.02,"d":"0.020"},743.21,15,23,null,10.4,{"v":9.8,"d":"9.80"},{"v":8.1,"d":"8.10"},{"v":-4.1,"d":"-4.10"},null,null,{"v":0.9,"d":"0.90"},{"v":1.6,"d":"1.60"},{"v":5.9,"d":"5.90"},{"v":6.7,"d":"6.70"},{"v":12,"d":"12.00"},{"$nulls":3},{"v":-10.85,"d":"-10.850"},{"v":-10.16,"d":"-10.160"},{"v":-8.27,"d":"-8.270"},0]
[33131,745.56216,"C41H80NO8P","PC(18:1(9Z)/15:0)",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260","C00157",null,"HMDB08099",{"$nulls":4},"CLISCKGHRKPSQH-KUNNKMQBSA-N","CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC=CCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C",8.2,9.88,{"v":1,"d":"1.00"},1.98,40,0,1,{"v":0,"d":"0.000"},745.56,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":9.89,"d":"9.890"},{"v":9.89,"d":"9.890"},9.886,0]
[33156,746.14831,"C37H30O17","Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate ester",null,5.5,null,null,"KEGG",null,null,"C10223",{"$nulls":3},"126715-82-0",null,null,"LQQNPVZIFKLQPE-RGOYVLDUSA-N","O[C@H]1[C@H](Oc2cc(O)cc(O)c2[C@@H]1c1c(O)cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc12)c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1",4.4,4.4,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},6,5,0,0.017,746.15,13,16,null,-5.9,{"v":-5.9,"d":"-5.90"},{"v":-5.9,"d":"-5.90"},{"v":-6.3,"d":"-6.30"},{"v":-6.4,"d":"-6.40"},null,{"v":7.9,"d":"7.90"},{"v":8.5,"d":"8.50"},{"v":9,"d":"9.00"},{"v":9.6,"d":"9.60"},{"v":10.8,"d":"10.80"},{"v":11.4,"d":"11.40"},{"v":13.8,"d":"13.80"},{"v":14.7,"d":"14.70"},{"v":4.4,"d":"4.400"},{"v":4.27,"d":"4.270"},2.472,0]
[33197,747.57781,"C41H82NO8P","[PC (23:0/10:0)] 1-tricosanoyl-2-decanoyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01011122",{"$nulls":5},"ALBJWJWRLQQSFA-UHFFFAOYSA-N",{"$nulls":30},0]
[33222,748.52544,"C40H77O10P","1-18:1-2-16:0-phosphatidylglycerol",null,5.5,null,"Lipids: Glycerophospholipids","Metacyc","phospholipid desaturation",{"$nulls":4},"CPD-2183",{"$nulls":3},"GTCKEWVHTGGUSN-ZCXUNETKSA-M","CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(O)(=O)OCC(O)CO",9.95,9.91,{"v":0,"d":"0.00"},0.98,41,0,1,0.004,748.53,3,6,null,-3,{"v":-3.4,"d":"-3.40"},{"v":-6.7,"d":"-6.70"},{"v":-7.3,"d":"-7.30"},null,null,{"v":1.9,"d":"1.90"},{"v":13.6,"d":"13.60"},{"v":15.6,"d":"15.60"},{"$nulls":5},{"v":9.11,"d":"9.110"},{"v":9.09,"d":"9.090"},9.088,0]
[33263,{"v":750.5951,"d":"750.59510"},"C52H78O3","2-nonaprenyl-6-methoxy-1,4-benzoquinone",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD-11661",{"$nulls":4},"COC1=CC(=O)C=C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C1=O",13.73,15.51,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},27,0,0,{"v":0,"d":"0.000"},750.6,0,3,null,-4.9,{"v":-9.6,"d":"-9.60"},{"$nulls":12},{"v":15.51,"d":"15.510"},{"v":15.51,"d":"15.510"},15.507,0]
[33324,753.53085,"C42H76NO8P","PC(20:3(8Z,11Z,14Z)/14:1(9Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260","C00157",null,"HMDB08395",{"$nulls":4},"UGOXZVQDVQJYIN-PCBJBAEXSA-N","CCCCCCCCC=CCC=CCC=CCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCC",7.56,9.23,{"v":1,"d":"1.00"},1.98,38,0,1,{"v":0,"d":"0.000"},753.53,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":9.24,"d":"9.240"},{"v":9.24,"d":"9.240"},9.244,0]
[33352,754.61145,"C44H85NO6P","[PC (16:0/8:0)] 1-hexadecanyl-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01040092",{"$nulls":5},"ZZTHOBKKUYXOMF-HAOFZDDBSA-N",{"$nulls":30},0]
[33393,755.62752,"C44H85NO8","Glucosylceramide (d18:1/20:0)",null,5.2,null,"Lipids: Sphingolipids","KEGG_HMDB","Sphingolipid metabolism","map00600","C01190",null,"HMDB04973",{"$nulls":3},7226,"DFELABABMXOKTD-IYFIADHGSA-N","CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",10.87,10.87,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},37,0,0,0.008,755.63,6,8,null,null,{"v":-3,"d":"-3.00"},{"v":-3.2,"d":"-3.20"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":12.2,"d":"12.20"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":14.5,"d":"14.50"},{"v":15,"d":"15.00"},{"v":15.9,"d":"15.90"},null,null,{"v":10.87,"d":"10.870"},{"v":10.87,"d":"10.870"},10.872,0]
[33418,757.48938,"C40H72NO10P","PS(14:0/20:3(8Z,11Z,14Z))",null,6,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoserines",{"$nulls":3},"HMDB12338",{"$nulls":5},"CCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC=CCC=CCC=CCCCCC",8.99,7.94,{"v":1,"d":"1.00"},1.95,39,0,1,0.004,757.49,3,7,null,7.1,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.5,"d":"1.50"},{"v":2.2,"d":"2.20"},{"$nulls":6},{"v":6.4,"d":"6.400"},{"v":5.82,"d":"5.820"},5.121,0]
[33483,759.48389,"C43H70NO8P","PE(18:4(6Z,9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260","C00350",null,"HMDB09201",{"$nulls":4},"FISBFMKQZVQJLZ-HHXMUPGSSA-N","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O[C@H](COC(=O)CCCCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCCN",9.89,9.88,{"v":1,"d":"1.00"},0.98,37,0,1,0.003,759.48,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":9.89,"d":"9.890"},{"v":9.75,"d":"9.750"},9.038,0]
[33524,760.50431,"C44H73O8P","[PG (6:0/8:0)] 1-(6-[5]-ladderane-hexanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycero-3-phospho-(1'-sn-glycerol)",null,5.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoglycerols",null,null,"LMGP04040002",{"$nulls":5},"UMADEKBFSHQMRM-ODWHZCLLSA-N",{"$nulls":30},0]
[33549,761.49957,"C43H72NO8P","PE(20:4(5Z,8Z,11Z,14Z)/18:3(9Z,12Z,15Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260","C00350",null,"HMDB09392",{"$nulls":4},"CBWHTIRQEJCNCV-QFBUELFXSA-N","CCCCCC=CCC=CCC=CCCCCC(=O)O[C@H](COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCCN",10.25,10.24,{"v":1,"d":"1.00"},0.98,38,0,1,0.003,761.5,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.25,"d":"10.250"},{"v":10.11,"d":"10.110"},{"v":9.4,"d":"9.400"},0]
[33590,761.66623,"C44H92NO6P","[PC (18:2/18:2)] 1-octadecyl-2-octadecyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01040052",{"$nulls":5},"HVVJCLFLKMGEIY-UHFFFAOYSA-N",{"$nulls":30},0]
[33622,{"v":763.5152,"d":"763.51520"},"C43H74NO8P","PE(22:5(4Z,7Z,10Z,13Z,16Z)/16:1(9Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260","C00350",null,"HMDB09617",{"$nulls":4},"CJTLVAFISCQEQS-ZJLVUGKFSA-N","CCCCCCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC)COP(O)(=O)OCCN",10.61,10.6,{"v":1,"d":"1.00"},0.98,39,0,1,0.003,763.52,2,5,null,7.8,{"v":-6.8,"d":"-6.80"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.61,"d":"10.610"},{"v":10.47,"d":"10.470"},9.762,0]
[33679,765.56724,"C44H80NO7P","[PC (16:2/20:5)] 1-hexadecyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01020058",{"$nulls":5},"YHSSHPWVFALMBA-IARQOZKNSA-N",{"$nulls":30},0]
[33720,767.54651,"C43H78NO8P","PE(20:3(8Z,11Z,14Z)/18:1(11Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260","C00350",null,"HMDB09355",{"$nulls":4},"AZBQETWHIPZCRW-WMCAVMQMSA-N","CCCCCCCCC=CCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCC=CCC=CCC=CCC",11.34,11.33,{"v":1,"d":"1.00"},0.98,41,0,1,0.003,767.55,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":11.33,"d":"11.330"},{"v":11.19,"d":"11.190"},10.486,0]
[33745,{"v":768.466,"d":"768.46600"},"C41H68O13","Pittoside A",null,5.5,null,null,"KEGG",null,null,"C08969",{"$nulls":3},"75303-44-5",null,null,"XDUHPWUVLBIBFS-GLVVCSOHSA-N","C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)[C@@H](O)[C@H](O)[C@]5(CO)C[C@H](O)[C@@]43C)C2(C)C)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O",0.88,0.88,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},5,0,0,0.012,768.47,9,13,null,-3,{"v":-3.3,"d":"-3.30"},{"v":-3.4,"d":"-3.40"},{"v":-3.5,"d":"-3.50"},{"v":-3.7,"d":"-3.70"},null,{"v":11.9,"d":"11.90"},{"v":12.5,"d":"12.50"},{"v":13.1,"d":"13.10"},{"v":13.5,"d":"13.50"},{"v":14,"d":"14.00"},{"v":14.4,"d":"14.40"},{"v":14.8,"d":"14.80"},{"v":15.3,"d":"15.30"},{"v":0.88,"d":"0.880"},{"v":0.88,"d":"0.880"},0.877,0]
[33810,771.57781,"C43H82NO8P","PC(20:2(11Z,14Z)/15:0)",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260","C00157",null,"HMDB08330",{"$nulls":4},"LNGBVAOHJZCRIL-GPDPEMMZSA-N","CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C",8.72,10.4,{"v":1,"d":"1.00"},1.98,41,0,1,{"v":0,"d":"0.000"},771.58,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.41,"d":"10.410"},{"v":10.41,"d":"10.410"},10.413,0]
[33811,771.57781,"C43H82NO8P","PE(14:1(9Z)/24:1(15Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260","C00350",null,"HMDB08882",{"$nulls":4},"QHFLHJLJIVRZEW-KBELHWENSA-N","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCCCC)COP(O)(=O)OCCN",12.06,12.05,{"v":1,"d":"1.00"},0.98,43,0,1,0.003,771.58,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":12.06,"d":"12.060"},{"v":11.92,"d":"11.920"},{"v":11.21,"d":"11.210"},0]
[33876,773.53594,"C45H76NO7P","PE(P-18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",null,6,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoethanolamines",{"$nulls":3},"HMDB11460",{"$nulls":4},"UKPNUUDYLNCIOE-IZHHWLPXSA-N","CCCCCCCCC=CCCCCCCC=COC[C@H](COP(O)(=O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC",11.53,11.52,{"v":1,"d":"1.00"},0.98,39,0,1,0.003,773.54,2,5,null,7.8,{"v":-4.7,"d":"-4.70"},{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":11.53,"d":"11.530"},{"v":11.39,"d":"11.390"},10.682,0]
[33925,{"v":775.5152,"d":"775.51520"},"C44H74NO8P","PC(18:3(6Z,9Z,12Z)/18:4(6Z,9Z,12Z,15Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260","C00157",null,"HMDB08174",{"$nulls":4},"JNBUIARSEVAUBG-QZGCNTFXSA-N","CCC=CCC=CCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCC=CCC=CCC=CCC=CCC)COP([O-])(=O)OCC[N+](C)(C)C",7.36,9.04,{"v":1,"d":"1.00"},1.98,37,0,1,{"v":0,"d":"0.000"},775.52,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":9.05,"d":"9.050"},{"v":9.05,"d":"9.050"},9.048,0]
[33941,775.60911,"C43H86NO8P","[PE (20:0/18:0)] 1-eicosanoyl-2-octadecanoyl-sn-glycero-3-phosphoethanolamine",null,6,null,"Lipids: Glycerophospholipids","KEGG_Lipidmaps_HMDB","Glycerophosphoethanolamines","map00260","C00350","LMGP02010131","HMDB09222",{"$nulls":4},"BTLAVGLEJZTZIF-VQJSHJPSSA-N","CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC",12.78,12.77,{"v":1,"d":"1.00"},0.98,45,0,1,0.003,775.61,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":12.78,"d":"12.780"},{"v":12.64,"d":"12.640"},11.933,0]
[34006,777.53085,"C44H76NO8P","[PC (18:3/18:3)] 1,2-di-(9E,11E,13E-octadecatrienoyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010952",{"$nulls":5},"GQJQPGHLMIZLHW-HYURLIJASA-N",{"$nulls":30},0]
[34047,779.54651,"C44H78NO8P","PC(18:4(6Z,9Z,12Z,15Z)/18:1(11Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260","C00157",null,"HMDB08235",{"$nulls":4},"QOXYZMOODLXNGF-DEURNQBTSA-N","CCCCCCCCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCC=CCC=CCC=CCC=CCC)COP([O-])(=O)OCC[N+](C)(C)C",8.08,9.76,{"v":1,"d":"1.00"},1.98,39,0,1,{"v":0,"d":"0.000"},779.55,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":9.77,"d":"9.770"},{"v":9.77,"d":"9.770"},9.772,0]
[34072,780.60566,"C53H80O4","3-Demethylubiquinone-9",null,5.5,null,null,"KEGG",null,null,"C03226",{"$nulls":4},1491,3693,"YFPCPZJYSKOLNK-NSCWJZNLSA-N","COC1=C(O)C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)=C(C)C(=O)C1=O",15.38,15.38,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},27,0,0,0.001,780.61,1,4,null,-4.6,{"v":-5,"d":"-5.00"},{"$nulls":4},{"v":10.8,"d":"10.80"},{"$nulls":7},{"v":15.38,"d":"15.380"},{"v":15.38,"d":"15.380"},15.376,0]
[34113,781.56216,"C44H80NO8P","[PC (18:2/18:2)] 1-(9E,12Z-octadecadienoyl)-2-(9E,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010929",{"$nulls":5},"FVXDQWZBHIXIEJ-ZVHIYIDHSA-N",{"$nulls":30},0]
[34138,783.50503,"C42H74NO10P","PS(20:3(8Z,11Z,14Z)/16:1(9Z))",null,6,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoserines",{"$nulls":3},"HMDB12421",{"$nulls":5},"CCCCCCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC=CCC=CCC=CCCCCC)COP(O)(=O)OC[C@H](N)C(O)=O",9.52,8.47,{"v":1,"d":"1.00"},1.95,40,0,1,0.004,783.51,3,7,null,7.1,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.5,"d":"1.50"},{"v":2.2,"d":"2.20"},{"$nulls":6},{"v":6.93,"d":"6.930"},{"v":6.34,"d":"6.340"},5.648,0]
[34203,785.53594,"C46H76NO7P","[PC (6:0/8:0)] 1-(6-[5]-ladderane-hexanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01080001",{"$nulls":5},"ZYSMCDLVOGTSMX-ARTYYKIKSA-N",{"$nulls":30},0]
[34223,785.59346,"C44H84NO8P","[PC (18:1/18:1)] 1,2-di-(10Z-octadecenoyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010836",{"$nulls":5},"ASKAFYPATPMUAD-PMXUJQMFSA-N",{"$nulls":30},0]
[34268,785.63808,"C45H87NO9","[GL amino(18:0/18:0)] 1,2-dioctadecanoyl-3-O-(6-deoxy-6-amino-alpha-D-glucosyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Glycosyldiradylglycerols",null,null,"LMGL05010003",{"$nulls":5},"KJILUUUMZVFMFK-OHZDWBSSSA-N",{"$nulls":30},0]
[34293,{"v":787.5152,"d":"787.51520"},"C45H74NO8P","PE(20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260","C00350",null,"HMDB09433",{"$nulls":4},"AXKKDIYHTGSBKS-GCEJQXIWSA-N","CCCCCC=CCC=CCC=CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC",10.78,10.77,{"v":1,"d":"1.00"},0.98,39,0,1,0.003,787.52,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.78,"d":"10.780"},{"v":10.64,"d":"10.640"},9.927,0]
[34334,787.60911,"C44H86NO8P","[PC (18:1/18:0)] 2-(9Z-octadecenoyl)-3-octadecanoyl-sn-glycero-1-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010762",{"$nulls":5},"ATHVAWFAEPLPPQ-FLHXZNPISA-N",{"$nulls":30},0]
[34399,789.62476,"C44H88NO8P","[PC (15:0/21:0)] 1-pentadecanoyl-2-heneicosanoyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010549",{"$nulls":5},"VWLICNQRTMDGNI-HUESYALOSA-N",{"$nulls":30},0]
[34440,791.54651,"C45H78NO8P","PE(18:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260","C00350",null,"HMDB09043",{"$nulls":4},"PDOYJNBJBMHOCJ-MEUVGUQXSA-N","CCCCCC=CCC=CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCCN",11.5,11.49,{"v":1,"d":"1.00"},0.98,41,0,1,0.003,791.55,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":11.5,"d":"11.500"},{"v":11.36,"d":"11.360"},10.651,0]
[34465,791.58289,"C46H82NO7P","PC(20:4(5Z,8Z,11Z,14Z)/P-18:1(11Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260","C00157",null,"HMDB08457",{"$nulls":4},"BKCKPUXEOILIKW-YNZCAZTGSA-N","CCCCCCC=CCCCCCCCCC=COC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C",9.36,11.04,{"v":1,"d":"1.00"},1.98,40,0,1,{"v":0,"d":"0.000"},791.58,0,4,1,-4.8,{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":11.05,"d":"11.050"},{"v":11.05,"d":"11.050"},11.053,0]
[34504,793.56213,"C45H80NO8P","PE(18:4(6Z,9Z,12Z,15Z)/22:1(13Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260","C00350",null,"HMDB09205",{"$nulls":4},"RQRUBEBOUYHPDW-HJVBBDAQSA-N","CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC",11.86,11.85,{"v":1,"d":"1.00"},0.98,42,0,1,0.003,793.56,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":11.86,"d":"11.860"},{"v":11.72,"d":"11.720"},11.013,0]
[34530,793.59854,"C46H84NO7P","[PC (16:0/22:5)] 1-hexadecyl-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01020063",{"$nulls":5},"VGMPOLIXNOOTMT-JTBZDUPASA-N",{"$nulls":30},0]
[34595,796.52545,"C44H77O10P","PG(18:1(9Z)/20:4(5Z,8Z,11Z,14Z))",null,5.5,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoglycerols",{"$nulls":3},"HMDB10640",{"$nulls":4},"RSNKLQLBLVVDIF-XNUJTNQASA-N","CCCCCCC=CCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC",11.79,10.24,{"v":0,"d":"0.00"},0.98,41,0,1,0.004,796.53,3,6,null,-3,{"v":-3.4,"d":"-3.40"},{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},null,null,{"v":1.9,"d":"1.90"},{"v":13.6,"d":"13.60"},{"v":15.6,"d":"15.60"},{"$nulls":5},{"v":9.44,"d":"9.440"},{"v":9.42,"d":"9.420"},9.418,0]
[34620,797.62982,"C46H88NO7P","PC(P-16:0/22:2(13Z,16Z))",null,7.5,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphocholines",{"$nulls":3},"HMDB11225",{"$nulls":4},"JTGWLDIBNOVBAO-RIFWRQLLSA-N","CCCCCCCCCCCCCCC=COCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC=CCC=CCCCCC",10.45,12.13,{"v":1,"d":"1.00"},1.98,43,0,1,{"v":0,"d":"0.000"},797.63,0,4,1,-4.7,{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":12.14,"d":"12.140"},{"v":12.14,"d":"12.140"},12.139,0]
[34661,799.64551,"C46H90NO7P","PC(P-18:0/20:1(11Z))",null,7.5,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphocholines",{"$nulls":3},"HMDB11249",{"$nulls":4},"FKMPXOIFOMUSIR-DRXVJJSWSA-N","CCCCCCCCCCCCCCCCC=COC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCCCCCCCC",10.81,12.49,{"v":1,"d":"1.00"},1.98,44,0,1,{"v":0,"d":"0.000"},799.65,0,4,1,-4.7,{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":12.5,"d":"12.500"},{"v":12.5,"d":"12.500"},12.501,0]
[34726,803.54651,"C46H78NO8P","[PC (18:2/20:5)] 1-(9Z,12Z-octadecadienoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_Lipidmaps_HMDB","Glycerophosphocholines","map00260","C00157","LMGP01010945","HMDB08149",{"$nulls":4},"HRBNRYBXXRPMKP-QNDMKCBJSA-N","CCC=CCC=CCC=CCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC",8.25,9.93,{"v":1,"d":"1.00"},1.98,39,0,1,{"v":0,"d":"0.000"},803.55,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":9.94,"d":"9.940"},{"v":9.94,"d":"9.940"},9.937,0]
[34767,803.64041,"C45H90NO8P","[PE (23:0/17:0)] 1-tricosanoyl-2-heptadecanoyl-sn-glycero-3-phosphoethanolamine",null,6,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoethanolamines",null,null,"LMGP02010213",{"$nulls":5},"SSWLBFWSLJASPM-UHFFFAOYSA-N",{"$nulls":30},0]
[34792,805.56216,"C46H80NO8P","[PC (18:1/20:5)] 1-(9Z-octadecenoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_Lipidmaps_HMDB","Glycerophosphocholines","map00260","C00157","LMGP01010908","HMDB08116",{"$nulls":4},"PAQLDAUPMINLDS-UTNJSSBTSA-N","CCCCCC=CCC=CCC=CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCC=CCC=CCC)COP([O-])(=O)OCC[N+](C)(C)C",8.61,10.29,{"v":1,"d":"1.00"},1.98,40,0,1,{"v":0,"d":"0.000"},805.56,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.3,"d":"10.300"},{"v":10.3,"d":"10.300"},10.299,0]
[34841,807.57781,"C46H82NO8P","PC(16:1(9Z)/22:4(7Z,10Z,13Z,16Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260","C00157",null,"HMDB08021",{"$nulls":4},"XJISBSFDFOVVHI-QIOBQPIHSA-N","CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC",8.97,10.65,{"v":1,"d":"1.00"},1.98,41,0,1,{"v":0,"d":"0.000"},807.58,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.66,"d":"10.660"},{"v":10.66,"d":"10.660"},10.661,0]
[34857,807.57781,"C46H82NO8P","PC(20:4(8Z,11Z,14Z,17Z)/18:1(9Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260","C00157",null,"HMDB08466",{"$nulls":4},"ZLBHNVZLAFHAEP-IVILLCNESA-N","CCCCCCCCC=CCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC=CCC=CCC=CCC=CCC",8.97,10.65,{"v":1,"d":"1.00"},1.98,41,0,1,{"v":0,"d":"0.000"},807.58,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.66,"d":"10.660"},{"v":10.66,"d":"10.660"},10.661,0]
[34922,811.52108,"C40H78NO13P","[PI (17:0/14:0)] 1-heptadecanoyl-2-(9Z-tetradecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)(ammonium salt)",null,5.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoinositols",null,null,"LMGP06010006",{"$nulls":5},"VDNRHLFKICVCHS-YLSKGKHPSA-N",{"$nulls":30},0]
[34963,812.67712,"C47H93N2O6P","SM(d18:1/24:1(15Z))",null,7.5,null,"Lipids: Sphingolipids","KEGG_Lipidmaps_HMDB","Ceramide phosphocholines (sphingomyelins)","map00600","C00550","LMSP03010007","HMDB12107",{"$nulls":4},"WKZHECFHXLTOLJ-QYKFWSDSSA-O","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC",10.96,11.85,{"v":1,"d":"1.00"},1.98,43,0,1,0.002,812.68,2,4,1,null,{"v":-3.2,"d":"-3.20"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"v":14.1,"d":"14.10"},{"v":15.8,"d":"15.80"},{"$nulls":5},{"v":11.86,"d":"11.860"},{"v":11.86,"d":"11.860"},{"v":11.86,"d":"11.860"},0]
[34988,813.62476,"C46H88NO8P","[PC (20:0/18:2)] 1-eicosanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_Lipidmaps_HMDB","Glycerophosphocholines","map00260","C00157","LMGP01011296","HMDB08270",{"$nulls":4},"KXXLFCAPKGRXBT-FMJYHZMHSA-N","CCCCCCCCC=CCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC",10.06,11.74,{"v":1,"d":"1.00"},1.98,44,0,1,{"v":0,"d":"0.000"},813.62,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":11.75,"d":"11.750"},{"v":11.75,"d":"11.750"},11.746,0]
[35013,813.66113,"C47H92NO7P","PE(P-18:1(11Z)/24:0)",null,6,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoethanolamines",{"$nulls":3},"HMDB11428",{"$nulls":4},"GBVAJFIGBULPII-RWLNHGTRSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC=CCCCCCCC=CCCCCCCCC)COP(O)(=O)OCCN",14.59,14.58,{"v":1,"d":"1.00"},0.98,47,0,1,0.002,813.66,2,5,null,7.8,{"v":-4.7,"d":"-4.70"},{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":14.59,"d":"14.590"},{"v":14.45,"d":"14.450"},13.743,0]
[35054,815.64041,"C46H90NO8P","PC(14:1(9Z)/24:0)",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260","C00157",null,"HMDB07926",{"$nulls":4},"CGKBIHDFAQJNDL-KTKPPDABSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCCCC)COP([O-])(=O)OCC[N+](C)(C)C",10.42,12.1,{"v":1,"d":"1.00"},1.98,45,0,1,{"v":0,"d":"0.000"},815.64,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":12.11,"d":"12.110"},{"v":12.11,"d":"12.110"},12.108,0]
[35119,817.65606,"C46H92NO8P","[PC (19:0)] 1,2-dinonadecanoyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010976",{"$nulls":5},"CJXPNBSAXZBLEC-USYZEHPZSA-N",{"$nulls":30},0]
[35139,818.50977,"C46H75O10P","PG(18:3(6Z,9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))",null,5.5,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoglycerols",{"$nulls":3},"HMDB10673",{"$nulls":4},"LZKNNXNSADUVEW-CIPNFRRBSA-N","CCCCCC=CCC=CCC=CCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC",11.6,10.05,{"v":0,"d":"0.00"},0.98,40,0,1,0.004,818.51,3,6,null,-3,{"v":-3.4,"d":"-3.40"},{"v":-6.8,"d":"-6.80"},{"v":-7.4,"d":"-7.40"},null,null,{"v":1.9,"d":"1.90"},{"v":13.6,"d":"13.60"},{"v":15.6,"d":"15.60"},{"$nulls":5},{"v":9.25,"d":"9.250"},{"v":9.22,"d":"9.220"},9.222,0]
[35184,820.52545,"C46H77O10P","PG(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",null,5.5,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoglycerols",{"$nulls":3},"HMDB10644",{"$nulls":4},"FZJRPYWBMGYDIA-JJTNLPPNSA-N","CCCCCC=CCC=CCC=CCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC",11.96,10.41,{"v":0,"d":"0.00"},0.98,41,0,1,0.004,820.53,3,6,null,-3,{"v":-3.4,"d":"-3.40"},{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},null,null,{"v":1.9,"d":"1.90"},{"v":13.6,"d":"13.60"},{"v":15.6,"d":"15.60"},{"$nulls":5},{"v":9.61,"d":"9.610"},{"v":9.58,"d":"9.580"},9.584,0]
[35209,821.59346,"C47H84NO8P","PE(24:1(15Z)/18:4(6Z,9Z,12Z,15Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260","C00350",null,"HMDB09756",{"$nulls":4},"UDGAPAIDIJRPJY-WURSJIFCSA-N","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCC=CCC=CCC=CCC=CCC",12.75,12.74,{"v":1,"d":"1.00"},0.98,44,0,1,0.002,821.59,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":12.75,"d":"12.750"},{"v":12.61,"d":"12.610"},11.902,0]
[35250,823.60913,"C47H86NO8P","PE(24:1(15Z)/18:3(6Z,9Z,12Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_Metacyc_HMDB","Glycerophosphoethanolamines","map00260","C00350",null,"HMDB09754","CPD-8395",{"$nulls":3},"ARDSACOKBLRDGU-HOQCGXQOSA-N","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCC=CCC=CCC=CCC",13.11,13.1,{"v":1,"d":"1.00"},0.98,45,0,1,0.002,823.61,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":13.11,"d":"13.110"},{"v":12.97,"d":"12.970"},12.264,0]
[35315,827.54651,"C48H78NO8P","PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260","C00157",null,"HMDB08510",{"$nulls":4},"IZLVDNQKJADVHL-XIRCADDZSA-N","CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC",8.41,10.09,{"v":1,"d":"1.00"},1.98,39,0,1,{"v":0,"d":"0.000"},827.55,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.1,"d":"10.100"},{"v":10.1,"d":"10.100"},10.102,0]
[35340,827.93318,"C19H24MoN8O15P2S2","molybdopterin cytosine dinucleotide",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-1882",null,43955,null,null,"NC1=NC2=C(NC3C(N2)OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=CC(N)=NC2=O)C2=C3S[Mo](=O)(=O)S2)C(=O)N1",-4.67,-4.64,0.75,1.66,9,2,2,0.011,827.93,9,18,null,4,{"v":0.8,"d":"0.80"},{"v":-3.7,"d":"-3.70"},{"v":-3.8,"d":"-3.80"},{"v":-5.7,"d":"-5.70"},null,{"v":1.9,"d":"1.90"},{"v":3.2,"d":"3.20"},{"v":11.1,"d":"11.10"},{"v":12.6,"d":"12.60"},{"v":14,"d":"14.00"},{"$nulls":3},{"v":-6.11,"d":"-6.110"},{"v":-7.24,"d":"-7.240"},{"v":-7.32,"d":"-7.320"},0]
[35381,829.56216,"C48H80NO8P","[PC (20:4/20:4)] 1,2-di-(5E,8E,11E,14E-eicosatetraenoyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01011047",{"$nulls":5},"LZLVZIFMYXDKCN-JAOIGVIDSA-N",{"$nulls":30},0]
[35442,831.67171,"C47H94NO8P","[PC (15:0/24:0)] 1-pentadecanoyl-2-tetracosanoyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_Lipidmaps_HMDB","Glycerophosphocholines","map00260","C00157","LMGP01010552","HMDB07959",{"$nulls":4},"RDURBYLGLCHSPP-WBVITSLISA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C",11.23,12.91,{"v":1,"d":"1.00"},1.98,47,0,1,{"v":0,"d":"0.000"},831.67,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":12.92,"d":"12.920"},{"v":12.92,"d":"12.920"},12.915,0]
[35446,831.67171,"C47H94NO8P","[PC (13:0/26:0)] 1-tridecanoyl-2-hexacosanoyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010471",{"$nulls":5},"AVCROHSXQWJGLL-UHFFFAOYSA-N",{"$nulls":30},0]
[35511,833.59346,"C48H84NO8P","[PC (18:0/22:6)] 1-octadecanoyl-2-(9Z,11Z,13Z,15Z,17Z,19-docosahexaenoyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010823",{"$nulls":5},"YZEGHVUBSYVNCN-CVCSLSNUSA-N",{"$nulls":30},0]
[35536,835.58433,"C44H85NO11S","[SP] (3'-sulfo)Galbeta-Cer(d18:1/20:0)",null,5.2,null,"Lipids: Sphingolipids","Lipidmaps","Acidic glycosphingolipids",null,null,"LMSP06020010",{"$nulls":5},"AURCBSWGPREGRQ-VGNRXBDKSA-N",{"$nulls":30},0]
[35577,{"v":837.1207,"d":"837.12070"},"C24H38N7O18P3S","3-Oxopropionyl-CoA",null,null,"TBR","Carbohydrate Metabolism","KEGG_HMDB","Propanoate metabolism","map00640","C05989",null,"HMDB02170",{"$nulls":3},6523,"NMEYBPUHJHMRHU-UXYNFSPESA-N","CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)CC=O",-7.42,-8.87,{"v":1.4,"d":"1.40"},2.85,22,2,3,0.011,837.12,9,18,null,5.1,{"v":3.4,"d":"3.40"},{"v":-7,"d":"-7.00"},{"$nulls":3},{"v":0.8,"d":"0.80"},{"v":1.8,"d":"1.80"},{"v":2.7,"d":"2.70"},{"v":6,"d":"6.00"},{"v":9.4,"d":"9.40"},{"$nulls":3},{"v":-10.83,"d":"-10.830"},{"v":-12.42,"d":"-12.420"},-13.388,0,null,"Central","TBR"]
[35642,839.64041,"C48H90NO8P","PC(20:1(11Z)/20:2(11Z,14Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260","C00157",null,"HMDB08309",{"$nulls":4},"ZGKPOUQXLZVCDF-GPPISGLTSA-N","CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC=CCC=CCC=CCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C",10.58,12.26,{"v":1,"d":"1.00"},1.98,45,0,1,{"v":0,"d":"0.000"},839.64,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":12.27,"d":"12.270"},{"v":12.27,"d":"12.270"},12.274,0]
[35667,840.72069,"C54H96O6","[GL (16:1/17:1/18:2)] 1-(9Z-hexadecenoyl)-2-(9Z-heptadecenoyl)-3-(9Z,12Z-octadecadienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010089",{"$nulls":5},"LJSWNLLJRASQSC-FREVFAGFSA-N",{"$nulls":30},0]
[35708,842.73634,"C54H98O6","[GL (16:0/17:1/18:2)] 1-hexadecanoyl-2-(9Z-heptadecenoyl)-3-(9Z,12Z-octadecadienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010075",{"$nulls":5},"OOBFBGMNWGVDHN-WSPMKULJSA-N",{"$nulls":30},0]
[35740,843.67171,"C48H94NO8P","[PC (22:0/18:1)] 1-docosanoyl-2-(12Z-octadecenoyl)-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01011090",{"$nulls":5},"HCNUPDHPCDUAEF-FIEFOMJLSA-N",{"$nulls":30},0]
[35773,845.68736,"C48H96NO8P","[PC (17:0/23:0)] 1-heptadecanoyl-2-tricosanoyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010721",{"$nulls":5},"NDBMOCGZLPYTJY-YACUFSJGSA-N",{"$nulls":30},0]
[35838,850.29089,"C41H46N4O16","Precorrin 1",null,6,null,null,"KEGG_Metacyc","factor 430 biosynthesis __ adenosylcobalamin biosynthesis II (late cobalt incorporation) __ siroheme biosynthesis __ adenosylcobalamin biosynthesis I (early cobalt insertion)",null,"C15527",null,null,"CPD-9038",null,52469,null,"CJLVUWULFKHGFB-NZCAJUPMSA-N","CC1(CC(O)=O)C(CCC(O)=O)C2=NC1=CC1=C(CC(O)=O)C(CCC(O)=O)=C(CC3=C(CCC(O)=O)C(CC(O)=O)=C(CC4=C(CCC(O)=O)C(CC(O)=O)=C(C2)N4)N3)N1",0.62,0.77,{"v":0,"d":"0.00"},2.05,20,3,0,0.013,850.29,11,17,{"$nulls":7},{"v":3.2,"d":"3.20"},{"v":3.5,"d":"3.50"},{"v":3.8,"d":"3.80"},{"v":4,"d":"4.00"},{"v":4.2,"d":"4.20"},{"v":4.4,"d":"4.40"},{"v":4.7,"d":"4.70"},{"v":5.1,"d":"5.10"},{"v":-9.55,"d":"-9.550"},{"v":-23,"d":"-23.000"},-26.498,0,{"$nulls":8},"Ecocyc"]
[35863,851.64038,"C49H90NO8P","PE(20:3(5Z,8Z,11Z)/24:1(15Z))",null,6,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260","C00350",null,"HMDB09344",{"$nulls":4},"FVVUJOLDDSQWRT-OWDRSBROSA-N","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC=CCC=CCC=CCCCCCCCC)COP(O)(=O)OCCN",14,13.99,{"v":1,"d":"1.00"},0.98,47,0,1,0.002,851.64,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":14,"d":"14.000"},{"v":13.86,"d":"13.860"},13.153,0]
[35904,{"v":853.152,"d":"853.15200"},"C25H42N7O18P3S","(S)-3-hydroxy-isobutyryl-CoA",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12173",{"$nulls":4},"CC(CO)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N",-7.69,-8.64,{"v":1.4,"d":"1.40"},2.85,22,2,3,0.012,853.15,10,18,null,5.1,{"v":3.4,"d":"3.40"},{"v":-3.9,"d":"-3.90"},{"v":-7,"d":"-7.00"},null,null,{"v":0.8,"d":"0.80"},{"v":1.8,"d":"1.80"},{"v":2.7,"d":"2.70"},{"v":6,"d":"6.00"},{"v":12.6,"d":"12.60"},{"$nulls":3},{"v":-10.6,"d":"-10.600"},{"v":-12.18,"d":"-12.180"},-13.025,0]
[35929,853.69244,"C50H96NO7P","PC(24:1(15Z)/P-18:1(11Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260","C00157",null,"HMDB08819",{"$nulls":4},"XUCRMKOOPPYQFN-JFKFTMGCSA-N","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC=CCCCCCCC=CCCCCCCCC",12.23,13.91,{"v":1,"d":"1.00"},1.98,47,0,1,{"v":0,"d":"0.000"},853.69,0,4,1,-4.8,{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":13.92,"d":"13.920"},{"v":13.92,"d":"13.920"},13.918,0]
[35994,856.75199,"C55H100O6","[GL (17:0/17:0/18:3)] 1,2-diheptadecanoyl-3-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010109",{"$nulls":5},"NKZUGKBNYDSITN-VDZWBLLGSA-N",{"$nulls":30},0]
[36004,857.52069,"C48H76NO10P","PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z))",null,6,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoserines",{"$nulls":3},"HMDB12448",{"$nulls":5},"CCCCCC=CCC=CCC=CCCCCCCC(=O)O[C@H](COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(O)(=O)OC[C@H](N)C(O)=O",10.37,9.33,{"v":1,"d":"1.00"},1.95,41,0,1,0.003,857.52,3,7,null,7.1,{"v":-6.8,"d":"-6.80"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.5,"d":"1.50"},{"v":2.2,"d":"2.20"},{"$nulls":6},{"v":7.78,"d":"7.780"},{"v":7.2,"d":"7.200"},6.506,0]
[36059,858.76764,"C55H102O6","[GL (16:0/17:2/19:0)] 1-hexadecanoyl-2-(9Z,12Z-heptadecadienoyl)-3-nonadecanoyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010128",{"$nulls":5},"AIYPGLQPJBQRRO-SKQJNQPZSA-N",{"$nulls":30},0]
[36100,{"v":860.5415,"d":"860.54150"},"C45H81O13P","PI(18:0/18:3(9Z,12Z,15Z))",null,5.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB09811",{"$nulls":4},"ULRXGRJFRFBBDW-ORXDMRBTSA-N","CCCCCCC=CCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCC=CCC=CCCCCC",9.69,8.09,{"v":0,"d":"0.00"},0.98,39,0,1,0.007,860.54,6,9,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":1.8,"d":"1.80"},{"v":12.4,"d":"12.40"},{"v":13,"d":"13.00"},{"v":13.7,"d":"13.70"},{"v":14.6,"d":"14.60"},{"v":15.4,"d":"15.40"},null,null,{"v":7.33,"d":"7.330"},{"v":7.31,"d":"7.310"},{"v":7.31,"d":"7.310"},0]
[36125,861.61774,"C46H87NO13","Lactosylceramide(d18",null,5.2,null,"Lipids: Sphingolipids","KEGG_HMDB","Sphingolipid metabolism","map00600","C01290",null,"HMDB06750",{"$nulls":4},"HLIJNIKSBCIDGO-QKLMXXKVSA-N","CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",7.32,7.32,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},36,0,0,{"v":0.01,"d":"0.010"},861.62,9,13,null,-3,{"v":-3,"d":"-3.00"},{"v":-3.2,"d":"-3.20"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":11.9,"d":"11.90"},{"v":12.5,"d":"12.50"},{"v":13.1,"d":"13.10"},{"v":13.7,"d":"13.70"},{"v":14.1,"d":"14.10"},{"v":14.4,"d":"14.40"},{"v":14.8,"d":"14.80"},{"v":15.2,"d":"15.20"},{"v":7.32,"d":"7.320"},{"v":7.32,"d":"7.320"},7.323,0]
[36190,863.64041,"C50H90NO8P","PC(22:5(7Z,10Z,13Z,16Z,19Z)/20:0)",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260","C00157",null,"HMDB08701",{"$nulls":4},"PQDSIRFYBHSCGS-AJYQGTBASA-N","CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC",10.75,12.43,{"v":1,"d":"1.00"},1.98,45,0,1,{"v":0,"d":"0.000"},863.64,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":12.44,"d":"12.440"},{"v":12.44,"d":"12.440"},12.439,0]
[36231,866.20582,"C45H38O18","2,3-cis/trans-proanthocyanidin",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD-7632",{"$nulls":3},"HPWRVIJHMCMQAS-OPKQIXEYSA-N","OC1Cc2c(O)cc(O)c(C3C(O)C(Oc4c(C5C(O)C(Oc6cc(O)cc(O)c56)c5ccc(O)c(O)c5)c(O)cc(O)c34)c3ccc(O)c(O)c3)c2OC1c1ccc(O)c(O)c1",4.58,4.44,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},5,6,0,0.017,866.21,15,18,null,-5.8,{"v":-5.9,"d":"-5.90"},{"v":-6.3,"d":"-6.30"},{"v":-6.3,"d":"-6.30"},{"v":-6.3,"d":"-6.30"},null,{"v":8.4,"d":"8.40"},{"v":8.8,"d":"8.80"},{"v":9.1,"d":"9.10"},{"v":9.5,"d":"9.50"},{"v":9.9,"d":"9.90"},{"v":12.2,"d":"12.20"},{"v":12.7,"d":"12.70"},{"v":13.1,"d":"13.10"},{"v":4.44,"d":"4.440"},{"v":4.4,"d":"4.400"},3.245,0]
[36256,867.16765,"C26H44N7O18P3S","5-hydroxyvaleryl-CoA",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-9282",null,15501,null,"AMSWDUXCNHIVFP-ZMHDXICWSA-J","CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCCO",-7.61,-8.45,{"v":1.4,"d":"1.40"},2.85,24,2,3,0.012,867.17,10,18,null,5.1,{"v":3.4,"d":"3.40"},{"v":-3.9,"d":"-3.90"},{"v":-7,"d":"-7.00"},null,null,{"v":0.8,"d":"0.80"},{"v":1.8,"d":"1.80"},{"v":2.7,"d":"2.70"},{"v":6,"d":"6.00"},{"v":12.6,"d":"12.60"},{"$nulls":3},{"v":-10.41,"d":"-10.410"},{"v":-11.99,"d":"-11.990"},-12.835,0]
[36297,869.55139,"C47H75N5O10","mycobactin P",null,6,null,null,"Metacyc",{"$nulls":5},"CPD-12072",{"$nulls":3},"XZGYBQIQSLSHDH-COEJQBHMSA-N","CCCCCCCCCCCCCCCC=CC(=O)N(O)CCCCC(NC(=O)C1COC(N1)=C1C(=O)C=CC=C1C)C(=O)OC(CC)C(C)C(=O)NC1CCCCN(O)C1=O",6.56,7.18,{"v":0.9,"d":"0.90"},{"v":0,"d":"0.00"},29,0,0,0.006,869.55,5,10,null,4.4,{"v":-1.4,"d":"-1.40"},{"v":-5.5,"d":"-5.50"},{"v":-5.7,"d":"-5.70"},null,null,{"v":8.2,"d":"8.20"},{"v":8.9,"d":"8.90"},{"v":14.3,"d":"14.30"},{"v":15.3,"d":"15.30"},{"$nulls":4},{"v":8.12,"d":"8.120"},{"v":8.09,"d":"8.090"},6.971,0]
[36341,871.70301,"C50H98NO8P","PC(18:1(11Z)/24:0)",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260","C00157",null,"HMDB08091",{"$nulls":4},"FPXADVQYVJYLOJ-IOVWWOAPSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C",12.2,13.88,{"v":1,"d":"1.00"},1.98,49,0,1,{"v":0,"d":"0.000"},871.7,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":13.89,"d":"13.890"},{"v":13.89,"d":"13.890"},13.887,0]
[36386,873.71866,"C50H100NO8P","[PC (19:0/23:0)] 1-nonadecanoyl-2-tricosanoyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010982",{"$nulls":5},"SBYOROWCWGEMQZ-UHFFFAOYSA-N",{"$nulls":30},0]
[36427,876.45208,"C47H64N4O12","Rifapentine",null,6,null,"Xenobiotics Drugs etc","KEGG",null,null,"C08059",{"$nulls":3},"61379-65-5",8861,null,"WDZCUPBHRAEYDL-GZAUEHORSA-N","CO[C@H]1\\C=C/O[C@@]2(C)Oc3c(C2=O)c2C(=O)\\C(=C\\NN4CCN(CC4)C4CCCC4)C(NC(=O)C(C)=C\\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)=C(O)c2c(O)c3C",1.61,-0.72,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},6,1,0,0.007,876.45,6,14,null,8.1,{"v":-3,"d":"-3.00"},{"v":-3,"d":"-3.00"},{"v":-3.4,"d":"-3.40"},{"v":-5.9,"d":"-5.90"},null,{"v":7.2,"d":"7.20"},{"v":9.2,"d":"9.20"},{"v":14.2,"d":"14.20"},{"v":14.8,"d":"14.80"},{"v":15.3,"d":"15.30"},{"$nulls":3},{"v":0.26,"d":"0.260"},{"v":1.65,"d":"1.650"},{"v":0.87,"d":"0.870"},0]
[36452,876.81459,"C56H108O6","[GL (16:0/17:0/20:0)] 1-hexadecanoyl-2-heptadecanoyl-3-eicosanoyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010112",{"$nulls":5},"LDXRBSPAUDNBOB-IONAWPRUSA-N",{"$nulls":30},0]
[36517,880.75199,"C57H100O6","[GL (16:1/18:0/20:4)] 1-(9Z-hexadecenoyl)-2-octadecanoyl-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","KEGG_Lipidmaps_HMDB","Triradylglycerols","map00561","C00422","LMGL03010356","HMDB05426",{"$nulls":4},"ITWBZDOMDJKFCH-PXZCBWGVSA-N","CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCC=CCC=CCC=CCC=CCCCCC",19.78,19.78,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},51,0,0,{"v":0,"d":"0.000"},880.75,0,3,null,-6.6,{"v":-7.1,"d":"-7.10"},{"v":-7.5,"d":"-7.50"},{"$nulls":11},{"v":19.78,"d":"19.780"},{"v":19.78,"d":"19.780"},19.782,0]
[36558,882.52954,"C55H70N4O6","geranylgeranyl-bacteriopheophytin",null,6.5,null,null,"Metacyc",{"$nulls":5},"CPD-9098",{"$nulls":3},"IJMYMFMUUOUGET-RIZIQLTBSA-N","CCC1C(C)C2=CC3=C(C(C)=O)C(C)=C(N3)C=C3N=C(C(CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C3C)C3=C4NC(=CC1=N2)C(C)=C4C(=O)C3C(=O)OC",6.59,5.25,{"v":2,"d":"2.00"},{"v":1,"d":"1.00"},19,3,0,0.002,882.53,2,6,null,10.2,{"v":7.1,"d":"7.10"},{"v":-6.9,"d":"-6.90"},{"v":-7.5,"d":"-7.50"},null,null,{"v":-0.5,"d":"-0.50"},{"v":12.2,"d":"12.20"},{"v":13.6,"d":"13.60"},{"v":16.1,"d":"16.10"},{"$nulls":4},{"v":5.66,"d":"5.660"},{"v":6.93,"d":"6.930"},7.564,0]
[36583,882.76764,"C57H102O6","TG(18:1(9Z)/18:1(11Z)/18:2(9Z,12Z))[iso6]",null,5,null,"Lipids: Glycerolipids","HMDB","Triradylglycerols",{"$nulls":3},"HMDB10458",{"$nulls":4},"DSCHILLYKXFUMK-HPOYRLRVSA-N","CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCC=CCC=CCC",20.14,20.14,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},52,0,0,{"v":0,"d":"0.000"},882.77,0,3,null,-6.6,{"v":-7,"d":"-7.00"},{"v":-7.5,"d":"-7.50"},{"$nulls":11},{"v":20.14,"d":"20.140"},{"v":20.14,"d":"20.140"},20.144,0]
[36605,{"v":884.5415,"d":"884.54150"},"C47H81O13P","PI(18:1(11Z)/20:4(5Z,8Z,11Z,14Z))",null,5.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB09832",{"$nulls":4},"SSZPKZKUQCKMKS-YDHZRSOTSA-N","CCCCCC=CCC=CCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCC=CCC=CCC=CCCCCC",9.85,8.25,{"v":0,"d":"0.00"},0.98,39,0,1,0.007,884.54,6,9,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":1.8,"d":"1.80"},{"v":12.4,"d":"12.40"},{"v":13,"d":"13.00"},{"v":13.7,"d":"13.70"},{"v":14.6,"d":"14.60"},{"v":15.4,"d":"15.40"},null,null,{"v":7.5,"d":"7.500"},{"v":7.48,"d":"7.480"},7.475,0]
[36648,884.78329,"C57H104O6","TG(18:1(9Z)/16:0/20:2(11Z,14Z))[iso6]",null,5,null,"Lipids: Glycerolipids","HMDB","Triradylglycerols",{"$nulls":3},"HMDB10452",{"$nulls":4},"TYPSCZYHWXUNQD-FQZFDGJESA-N","CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC=CCCCCCC)COC(=O)CCCCCCCC=CCC=CCCCCC",20.51,20.51,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},53,0,0,{"v":0,"d":"0.000"},884.78,0,3,null,-6.6,{"v":-7,"d":"-7.00"},{"v":-7.5,"d":"-7.50"},{"$nulls":11},{"v":20.51,"d":"20.510"},{"v":20.51,"d":"20.510"},20.506,0]
[36713,886.79894,"C57H106O6","TG(18:1(11Z)/18:0/18:1(9Z))[iso6]",null,5,null,"Lipids: Glycerolipids","HMDB","Triradylglycerols",{"$nulls":3},"HMDB10446",{"$nulls":4},"KJYGXQGWSAFIIC-YJXPJEBPSA-N","CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC",20.87,20.87,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},54,0,0,{"v":0,"d":"0.000"},886.8,0,3,null,-6.6,{"v":-7,"d":"-7.00"},{"v":-7.5,"d":"-7.50"},{"$nulls":11},{"v":20.87,"d":"20.870"},{"v":20.87,"d":"20.870"},20.868,0]
[36754,888.72069,"C58H96O6","[GL (17:2/18:3/20:3)] 1-(9Z,12Z-heptadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010607",{"$nulls":5},"NCONHFHKAYHSLW-WFDDFMSNSA-N",{"$nulls":30},0]
[36779,889.13201,"C28H39FN7O17P3S","4-Fluorobenzoyl-CoA",{"$nulls":3},"Xenobiotics Biodegradation and Metabolism","KEGG","Fluorobenzoate degradation","map00364","C02802",{"$nulls":4},1829,null,"ORILDBXADZMSHG-VBDPZXIHSA-N","CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(F)cc1",-4.96,-6.41,{"v":1.4,"d":"1.40"},2.85,21,3,3,{"v":0.01,"d":"0.010"},889.13,9,17,null,5.1,{"v":3.4,"d":"3.40"},{"v":-3.9,"d":"-3.90"},{"v":-7,"d":"-7.00"},null,null,{"v":0.8,"d":"0.80"},{"v":1.8,"d":"1.80"},{"v":2.7,"d":"2.70"},{"v":6,"d":"6.00"},{"v":12.6,"d":"12.60"},{"$nulls":3},{"v":-8.37,"d":"-8.370"},{"v":-9.95,"d":"-9.950"},-10.791,0]
[36820,890.73634,"C58H98O6","[GL (16:0/17:2/22:5)] 1-hexadecanoyl-2-(9Z,12Z-heptadecadienoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010711",{"$nulls":5},"XXWALPYPLYZFEQ-XUNAUVLISA-N",{"$nulls":30},0]
[36845,891.67169,"C52H94NO8P","PC(22:0/22:5(7Z,10Z,13Z,16Z,19Z))",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260","C00157",null,"HMDB08550",{"$nulls":4},"ISOZIISAVMVXJH-WBEKMYLESA-N","CCCCCCCCC=CCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC",11.64,13.32,{"v":1,"d":"1.00"},1.98,47,0,1,{"v":0,"d":"0.000"},891.67,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":13.33,"d":"13.330"},{"v":13.33,"d":"13.330"},13.328,0]
[36910,894.76764,"C58H102O6","[GL (17:2/18:0/20:3)] 1-(9Z,12Z-heptadecadienoyl)-2-octadecanoyl-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010445",{"$nulls":5},"FQLJXTZLPQJHEP-JEULHQKBSA-N",{"$nulls":30},0]
[36942,896.78329,"C58H104O6","[GL (17:0/18:2/20:0)] 1-(9Z-heptadecenoyl)-2-(9Z,12Z-octadecadienoyl)-3-(11Z-eicosenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010386",{"$nulls":5},"ARVMYLYSCLBUQX-MQUQVQPRSA-N",{"$nulls":30},0]
[36975,897.71866,"C52H100NO8P","PC(22:2(13Z,16Z)/22:0)",null,7.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260","C00157",null,"HMDB08610",{"$nulls":4},"YCDLJHRXGRSIFK-LVDJSSFOSA-N","CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC=CCC=CCCCCC",12.72,14.4,{"v":1,"d":"1.00"},1.98,50,0,1,{"v":0,"d":"0.000"},897.72,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":14.41,"d":"14.410"},{"v":14.41,"d":"14.410"},14.414,0]
[37000,898.79894,"C58H106O6","[GL (17:0/18:0/20:3)] 1-heptadecanoyl-2-octadecanoyl-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010353",{"$nulls":5},"CDEZBPPASNKMEL-XNDYSHCBSA-N",{"$nulls":30},0]
[37041,900.72069,"C59H96O6","TG(18:3(9Z,12Z,15Z)/18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso6]",null,5,null,"Lipids: Glycerolipids","HMDB","Triradylglycerols",{"$nulls":3},"HMDB10504",{"$nulls":4},"KSUDLITWNAQVCF-XNOHFCHSSA-N","CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCC=CCC=CCC)COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC",19.22,19.22,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},49,0,0,{"v":0,"d":"0.000"},900.72,0,3,null,-6.6,{"v":-7.1,"d":"-7.10"},{"v":-7.5,"d":"-7.50"},{"$nulls":11},{"v":19.22,"d":"19.220"},{"v":19.22,"d":"19.220"},19.223,0]
[37106,902.73634,"C59H98O6","TG(18:2(9Z,12Z)/16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]",null,5,null,"Lipids: Glycerolipids","HMDB","Triradylglycerols",{"$nulls":3},"HMDB10476",{"$nulls":4},"FUOPRQKFUZAOIQ-SNDFQOAXSA-N","CCCCCCCCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC",19.59,19.59,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},50,0,0,{"v":0,"d":"0.000"},902.74,0,3,null,-6.6,{"v":-7.1,"d":"-7.10"},{"v":-7.5,"d":"-7.50"},{"$nulls":11},{"v":19.59,"d":"19.590"},{"v":19.59,"d":"19.590"},19.585,0]
[37147,904.75199,"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",{"$nulls":5},"FNXJCHYPQWQNOV-OOONJJNJSA-N",{"$nulls":30},0]
[37172,{"v":905.1469,"d":"905.14690"},"C28H42N7O19P3S","2,3-dihydro-2,3-dihydroxybenzoyl-CoA",{"$nulls":4},"Metacyc",{"$nulls":5},"CYCLOHEX-13-DIENE-56-DIHYDROXY-1-CARBO",{"$nulls":3},"FZYRZXMIVBMRTC-JKRHTJORSA-N","CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC(O)C1O",-7.61,-8.92,{"v":1.4,"d":"1.40"},2.85,21,2,3,0.012,905.15,11,19,null,5.1,{"v":3.4,"d":"3.40"},{"v":-3.9,"d":"-3.90"},{"v":-7,"d":"-7.00"},null,null,{"v":0.8,"d":"0.80"},{"v":1.8,"d":"1.80"},{"v":2.7,"d":"2.70"},{"v":6,"d":"6.00"},{"v":12.6,"d":"12.60"},{"$nulls":3},{"v":-10.88,"d":"-10.880"},{"v":-12.46,"d":"-12.460"},-13.302,0]
[37237,908.78329,"C59H104O6","[GL (16:0/20:0/20:5)] 1-hexadecanoyl-2-eicosanoyl-3-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010616",{"$nulls":5},"ODQPSLIHPJJOPS-OABWZVSESA-N",{"$nulls":30},0]
[37240,908.78329,"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",{"$nulls":5},"MFQQNJJZPHFPGI-LTNSCPNYSA-N",{"$nulls":30},0]
[37302,910.79894,"C59H106O6","[GL (17:0/19:0/20:4)] 1-heptadecanoyl-2-nonadecanoyl-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010612",{"$nulls":5},"LOJQREQPZCFPEC-AFBSTAJUSA-N",{"$nulls":30},0]
[37327,912.57275,"C49H85O13P","PI(20:4(5Z,8Z,11Z,14Z)/20:1(11Z))",null,5.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB09898",{"$nulls":4},"RTWKIHCPJYUXKC-UNQUXOPESA-N","CCCCCCCCC=CCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC",10.74,9.14,{"v":0,"d":"0.00"},0.98,41,0,1,0.007,912.57,6,9,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":1.8,"d":"1.80"},{"v":12.4,"d":"12.40"},{"v":13,"d":"13.00"},{"v":13.7,"d":"13.70"},{"v":14.6,"d":"14.60"},{"v":15.4,"d":"15.40"},null,null,{"v":8.39,"d":"8.390"},{"v":8.37,"d":"8.370"},8.364,0]
[37368,912.81459,"C59H108O6","[GL (16:0/18:1/22:2)] 1-hexadecanoyl-2-(9Z-octadecenoyl)-3-(13Z,16Z-docosadienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010704",{"$nulls":5},"NUOMFWYANYNFPN-SHEZVSPCSA-N",{"$nulls":30},0]
[37433,914.83024,"C59H110O6","[GL (16:0/18:0/22:2)] 1-hexadecanoyl-2-octadecanoyl-3-(13Z,16Z-docosadienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010640",{"$nulls":5},"XUNZJZHRHUQSIJ-HAVOCZCHSA-N",{"$nulls":30},0]
[37474,916.75199,"C60H100O6","[GL (17:2/18:3/22:3)] 1-(9Z,12Z-heptadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-(10Z,13Z,16Z-docosatrienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011054",{"$nulls":5},"HOHHJDVNGTYTIJ-HVUUUKCLSA-N",{"$nulls":30},0]
[37499,917.14691,"C29H42N7O19P3S","3,5-Dihydroxyphenylacetyl-CoA",{"$nulls":3},"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG","Biosynthesis of vancomycin group antibiotics","map01055","C12324",{"$nulls":6},"MAFTTXQJASXWBB-FFJUWABQSA-N","CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)Cc1cc(O)cc(O)c1",-5.93,-7.38,{"v":1.4,"d":"1.40"},2.85,22,3,3,0.012,917.15,11,19,null,5.1,{"v":3.4,"d":"3.40"},{"v":-6,"d":"-6.00"},{"v":-6,"d":"-6.00"},null,null,{"v":0.8,"d":"0.80"},{"v":1.8,"d":"1.80"},{"v":2.7,"d":"2.70"},{"v":6,"d":"6.00"},{"v":8.8,"d":"8.80"},{"v":10.9,"d":"10.90"},null,null,{"v":-9.34,"d":"-9.340"},{"v":-10.93,"d":"-10.930"},-12.161,0]
[37521,{"v":918.243,"d":"918.24300"},"C42H46O23","Kaempferol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)- beta-D-glucoside]",{"$nulls":4},"KEGG_Metacyc",null,null,"C12636",null,null,"CPD-8069","370883-67-3",31741,null,"LFLDSGWMOQHQIG-WRICPQPISA-N","OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=C(Oc4cc(O)cc(O)c4C3=O)c3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](COC(=O)\\C=C\\c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O",-0.65,-0.65,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},14,4,0,0.014,918.24,13,22,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},{"v":-4.5,"d":"-4.50"},null,{"v":7.1,"d":"7.10"},{"v":8.5,"d":"8.50"},{"v":9.4,"d":"9.40"},{"v":10.4,"d":"10.40"},{"v":12.1,"d":"12.10"},{"v":12.8,"d":"12.80"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-0.66,"d":"-0.660"},{"v":-1.17,"d":"-1.170"},-3.109,0]
[37564,919.23533,"C31H52N7O17P3S","trans-D-Decenoyl-CoA",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB01291",{"$nulls":3},6137,"MGNBGCRQQFMNBM-ZHACJKMWSA-N","CCCCCCCC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12",-3.11,-4.56,{"v":1.4,"d":"1.40"},2.85,27,2,3,{"v":0.01,"d":"0.010"},919.24,9,17,null,5.1,{"v":3.4,"d":"3.40"},{"v":-3.9,"d":"-3.90"},{"v":-7,"d":"-7.00"},null,null,{"v":0.8,"d":"0.80"},{"v":1.8,"d":"1.80"},{"v":2.7,"d":"2.70"},{"v":6,"d":"6.00"},{"v":12.6,"d":"12.60"},{"$nulls":3},{"v":-6.52,"d":"-6.520"},{"v":-8.1,"d":"-8.100"},-8.944,0]
[37629,922.79894,"C60H106O6","[GL (17:2/20:0/20:2)] 1-(9Z,12Z-heptadecadienoyl)-2-(11Z-eicosenoyl)-3-(11Z,14Z-eicosadienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010724",{"$nulls":5},"QSYYQXMFIONVMI-YAQGLEDQSA-N",{"$nulls":30},0]
[37670,924.72069,"C61H96O6","[GL (18:0/20:5/20:5)] 1-(9Z-octadecenoyl)-2,3-di-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011397",{"$nulls":5},"KGUZSTABAOKSII-KEXKHVINSA-N",{"$nulls":30},0]
[37695,924.81459,"C60H108O6","[GL (17:2/18:2/22:0)] 1-(9Z,12Z-heptadecadienoyl)-2-(9Z,12Z-octadecadienoyl)-3-docosanoyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010827",{"$nulls":5},"NUYUXOVZGGEDBY-DLEQSOBVSA-N",{"$nulls":30},0]
[37720,926.43134,"C50H62N4O13","Krm 1657",null,6,null,null,"KEGG",null,null,"C14539",{"$nulls":3},"133633-12-2",null,null,"KDFFQLYROXGQFM-VDPAUJFTSA-N","CCCN1CCN(CC1)c1cc(O)c2NC3=C(Oc2c1)\\C1=N/C(=O)/C(C)=C\\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H](C)[C@@H](OC)\\C=C/O[C@@]2(C)Oc4c(C2=O)c3c(C1=O)c(O)c4C",4.59,2.07,1.04,{"v":0,"d":"0.00"},6,2,0,0.005,926.43,5,16,null,8.3,{"v":2.2,"d":"2.20"},{"v":-1.7,"d":"-1.70"},{"v":-3,"d":"-3.00"},{"v":-3,"d":"-3.00"},null,{"v":7.6,"d":"7.60"},{"v":8.9,"d":"8.90"},{"v":13.8,"d":"13.80"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"$nulls":3},{"v":2.82,"d":"2.820"},{"v":4.43,"d":"4.430"},3.865,0]
[37761,926.83024,"C60H110O6","[GL (16:0/19:0/22:3)] 1-hexadecanoyl-2-nonadecanoyl-3-(10Z,13Z,16Z-docosatrienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010835",{"$nulls":5},"CHFMSLIMLHTXHJ-AAGHGDQHSA-N",{"$nulls":30},0]
[37826,929.78126,"C54H108NO8P","[PC (20:0/26:0)] 1-eicosanoyl-2-hexacosanoyl-sn-glycero-3-phosphocholine",null,7.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01011034",{"$nulls":5},"SBOJNCFUTLFPCX-OIVUAWODSA-N",{"$nulls":30},0]
[37858,930.76764,"C61H102O6","[GL (16:0/20:3/22:4)] 1-(9Z-hexadecenoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011369",{"$nulls":5},"HWQSKEZJJXZYQP-WTPBDHECSA-N",{"$nulls":30},0]
[37891,932.00952,"C20H29N10O23P5","Guanosinepentaphosphateadenosine",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB01472",{"$nulls":4},"CNMILLPGDWDFCZ-INFSMZHSSA-N","NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O",-9.96,-13.09,1.47,{"v":4.6,"d":"4.60"},16,4,5,0.013,932.01,12,25,null,5.1,{"v":3.5,"d":"3.50"},{"v":-2.7,"d":"-2.70"},{"$nulls":3},{"v":0.4,"d":"0.40"},{"v":1.2,"d":"1.20"},{"v":2.1,"d":"2.10"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":8,"d":"8.00"},null,null,{"v":-16.6,"d":"-16.600"},{"v":-17.07,"d":"-17.070"},-17.076,0]
[37956,934.79894,"C61H106O6","[GL (18:2/20:0/20:3)] 1-(9Z,12Z-octadecadienoyl)-2-(11Z-eicosenoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011010",{"$nulls":5},"YPJYYYMELKCMEW-ACTGBHFLSA-N",{"$nulls":30},0]
[37957,934.79894,"C61H106O6","[GL (18:3/20:0/20:3)] 1-(9Z,12Z,15Z-octadecatrienoyl)-2-eicosanoyl-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011011",{"$nulls":5},"NHDFDLGXXGFOQX-KTCAAGEPSA-N",{"$nulls":30},0]
[38022,936.81459,"C61H108O6","[GL (16:0/20:3/22:0)] 1-(9Z-hexadecenoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-3-(13Z-docosenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011118",{"$nulls":5},"BZVXUEWJUDHMOM-ZPZACIJESA-N",{"$nulls":30},0]
[38047,938.33653,"C45H60CoN4O14","cobalt-precorrin-8x",{"$nulls":4},"KEGG_Metacyc","Porphyrin and chlorophyll metabolism","map00860","C11545",null,null,"CPD-9045",{"$nulls":3},"DPVDDBUQBNNVPO-WTEINHRPSA-M","CC1C2=[N+]3C(C)(CC4=[N+]5C(=C(C)C6=[N+]7C(C)(C8C(CC(O)=O)C(C)(CCC(O)=O)C1=[N+]8[Co++]357)C(C)(CC(O)=O)C6CCC(O)=O)C(C)(CC(O)=O)C4CCC(O)=O)C(C)=C2CCC(O)=O",-8.28,-5.44,{"v":1,"d":"1.00"},1.87,18,0,0,0.007,939.34,7,14,1,{"$nulls":6},{"v":3.2,"d":"3.20"},{"v":3.6,"d":"3.60"},{"v":3.9,"d":"3.90"},{"v":4.1,"d":"4.10"},{"v":4.3,"d":"4.30"},{"v":4.6,"d":"4.60"},{"v":5,"d":"5.00"},{"v":8.4,"d":"8.40"},{"v":-6.86,"d":"-6.860"},{"v":-12.37,"d":"-12.370"},-15.651,0]
[38088,938.83024,"C61H110O6","[GL (16:0/20:2/22:2)] 1-hexadecanoyl-2-(11Z,14Z-eicosadienoyl)-3-(13Z,16Z-docosadienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011132",{"$nulls":5},"WHIFVRILMXLGDQ-ZOIAGZNJSA-N",{"$nulls":30},0]
[38122,940.75199,"C62H100O6","[GL (17:0/20:4/22:6)] 1-heptadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011689",{"$nulls":5},"BWTVFLNFMLGHIC-ZEDWRISXSA-N",{"$nulls":30},0]
[38177,942.76764,"C62H102O6","[GL (17:2/20:2/22:5)] 1-(9Z,12Z-heptadecadienoyl)-2-(11Z,14Z-eicosadienoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011608",{"$nulls":5},"GDBWYCKYJMECRH-BVCLNGKJSA-N",{"$nulls":30},0]
[38218,944.53912,"C45H86O16P2","PIP(18:1(11Z)/18:0)",null,5.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB09960",{"$nulls":4},"QLAFCMPTICKMJT-RGIMSVJPSA-N","CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(O)(O)=O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC",10.29,6.63,{"v":0,"d":"0.00"},1.97,43,0,2,0.007,944.54,7,11,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-7,"d":"-7.00"},null,{"v":1.1,"d":"1.10"},{"v":1.9,"d":"1.90"},{"v":6.2,"d":"6.20"},{"v":12.5,"d":"12.50"},{"v":13.1,"d":"13.10"},{"v":13.7,"d":"13.70"},{"v":14.9,"d":"14.90"},null,{"v":5.48,"d":"5.480"},{"v":4.33,"d":"4.330"},3.293,0]
[38243,944.78329,"C62H104O6","[GL (18:2/19:0/22:6)] 1-(9Z,12Z-octadecadienoyl)-2-nonadecanoyl-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011694",{"$nulls":5},"RWLLFJIQJONTTE-KHRLDHHPSA-N",{"$nulls":30},0]
[38284,946.79894,"C62H106O6","[GL (17:2/20:0/22:5)] 1-(9Z,12Z-heptadecadienoyl)-2-eicosanoyl-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011457",{"$nulls":5},"FZBVYHATPWOTJY-MMAKKGAWSA-N",{"$nulls":30},0]
[38349,948.81459,"C62H108O6","[GL (18:2/19:0/22:4)] 1-(9Z,12Z-octadecadienoyl)-2-nonadecanoyl-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011527",{"$nulls":5},"VTRGBGOYYBWDNM-XZAIBTLZSA-N",{"$nulls":30},0]
[38374,950.73634,"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","CCCCCCCCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC",19.92,19.92,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},50,0,0,{"v":0,"d":"0.000"},950.74,0,3,null,-6.6,{"v":-7.1,"d":"-7.10"},{"v":-7.5,"d":"-7.50"},{"$nulls":11},{"v":19.92,"d":"19.920"},{"v":19.92,"d":"19.920"},19.916,0]
[38415,952.75199,"C63H100O6","[GL (18:3/20:5/22:3)] 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-(10Z,13Z,16Z-docosatrienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011863",{"$nulls":5},"GENZMEHCJRNATA-YJRFPNQJSA-N",{"$nulls":30},0]
[38459,953.51429,"C44H81N3O15P2","[GP (16:0/16:0/2:0/2:0)] 1,2-dihexadecanoyl-sn-glycero-3-cytidine-5'-diphosphate",null,6,null,"Lipids: Glycerophospholipids","Lipidmaps_HMDB","CDP-Glycerols",null,null,"LMGP13010003","HMDB06968",{"$nulls":4},"ITYHVANGBZMQML-QDFYKRCGSA-N","CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCCCCCCC",9.28,7.52,{"v":0,"d":"0.00"},1.62,42,1,2,0.005,953.51,5,12,null,0.8,{"v":-3.7,"d":"-3.70"},{"v":-3.8,"d":"-3.80"},{"v":-5.5,"d":"-5.50"},{"v":-7.1,"d":"-7.10"},null,{"v":1.9,"d":"1.90"},{"v":3.3,"d":"3.30"},{"v":12.6,"d":"12.60"},{"v":14,"d":"14.00"},{"$nulls":4},{"v":5.18,"d":"5.180"},{"v":4.81,"d":"4.810"},4.804,0]
[38480,954.76764,"C63H102O6","[GL (18:0/20:5/22:5)] 1-octadecanoyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011893",{"$nulls":5},"OHSCTPYVQBIXJB-LCRAHOLOSA-N",{"$nulls":30},0]
[38545,956.78329,"C63H104O6","[GL (18:3/20:0/22:6)] 1-(9Z,12Z,15Z-octadecatrienoyl)-2-eicosanoyl-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011838",{"$nulls":5},"DSKCDSMBKQZQNR-NTTFTBTASA-N",{"$nulls":30},0]
[38570,957.17821,"C32H46N7O19P3S","Benzylsuccinyl-CoA",null,null,"TBR","Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Benzoate degradation via CoA ligation","map00632","C09817",null,"HMDB12129","BENZYLSUCCINYL-COA",null,22746,null,"KIRGTNPWUTXDFF-DULMRFQQSA-N","CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC(O)=O)Cc1ccccc1",-5.21,-6.74,1.37,3.02,25,3,3,{"v":0.01,"d":"0.010"},957.18,10,19,null,5.1,{"v":3.3,"d":"3.30"},{"v":-7,"d":"-7.00"},{"$nulls":3},{"v":0.8,"d":"0.80"},{"v":1.8,"d":"1.80"},{"v":2.7,"d":"2.70"},{"v":4.2,"d":"4.20"},{"v":6,"d":"6.00"},{"$nulls":3},{"v":-9.96,"d":"-9.960"},{"v":-13.25,"d":"-13.250"},-14.549,0,null,null,"TBR",{"$nulls":4},"Humancyc"]
[38611,958.79894,"C63H106O6","[GL (16:0/22:3/22:5)] 1-hexadecanoyl-2-(10Z,13Z,16Z-docosatrienoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011820",{"$nulls":5},"MZNOZJPJGGIAQU-SPKLIHOFSA-N",{"$nulls":30},0]
[38636,960.81459,"C63H108O6","[GL (20:0/20:3/20:4)] 1-eicosanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011471",{"$nulls":5},"MIGIBVDABPNRJX-BDXXPLCNSA-N",{"$nulls":30},0]
[38701,962.83024,"C63H110O6","[GL (18:0/20:2/22:4)] 1-octadecanoyl-2-(11Z,14Z-eicosadienoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011600",{"$nulls":5},"NKQWVJHGQMXCFY-JDOVJOGZSA-N",{"$nulls":30},0]
[38723,963.27158,"C45H53CoN4O16","cobalt-precorrin-5A",{"$nulls":4},"KEGG_Metacyc","Porphyrin and chlorophyll metabolism","map00860","C16242",null,null,"CPD-9042",{"$nulls":3},"FMPRUTAGAUSVOA-IBAGIMPYSA-L","CC1OC(=O)CC2(C)C(CCC(O)=O)C3=CC4=[N+]5C(CC6(C)C(CC(O)=O)=C(CCC(O)=O)C7=[N+]6[Co++]55N3C12C1=C(CC(O)=O)C(C)(CCC(O)=O)C(C7)=[N+]51)=C(CCC(O)=O)C4(C)CC(O)=O",-9.37,-6.93,{"v":1,"d":"1.00"},2.21,18,0,0,0.007,964.28,7,16,1,{"$nulls":6},{"v":3.1,"d":"3.10"},{"v":3.5,"d":"3.50"},{"v":3.7,"d":"3.70"},{"v":3.9,"d":"3.90"},{"v":4.2,"d":"4.20"},{"v":4.4,"d":"4.40"},{"v":4.8,"d":"4.80"},{"v":8.5,"d":"8.50"},{"v":-10.99,"d":"-10.990"},{"v":-18.25,"d":"-18.250"},-21.432,0]
[38766,964.84589,"C63H112O6","[GL (18:0/20:0/22:4)] 1-(9Z-octadecenoyl)-2-eicosanoyl-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011526",{"$nulls":5},"BHETTXDAZXCFKF-SDOFWGHLSA-N",{"$nulls":30},0]
[38807,966.52344,"C47H84O16P2","PIP(22:4(7Z,10Z,13Z,16Z)/16:0)",null,5.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB10028",{"$nulls":4},"UBUOCDTWNIYADQ-OKSCNLBRSA-N","CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC=CCC=CCC=CCC=CCC)COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(O)(O)=O)C1O",10.09,6.43,{"v":0,"d":"0.00"},1.97,42,0,2,0.007,966.52,7,11,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-7,"d":"-7.00"},null,{"v":1.1,"d":"1.10"},{"v":1.9,"d":"1.90"},{"v":6.2,"d":"6.20"},{"v":12.5,"d":"12.50"},{"v":13.1,"d":"13.10"},{"v":13.7,"d":"13.70"},{"v":14.9,"d":"14.90"},null,{"v":5.28,"d":"5.280"},{"v":4.13,"d":"4.130"},3.097,0]
[38872,968.87719,"C63H116O6","[GL (16:0/22:0/22:3)] 1-hexadecanoyl-2-docosanoyl-3-(10Z,13Z,16Z-docosatrienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011427",{"$nulls":5},"VYWPJBBVRNTSRW-HVUAXUICSA-N",{"$nulls":30},0]
[38897,970.65927,"C53H94O15","1-20:1-2-18:2-digalactosyldiacylglycerol",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD-8420",{"$nulls":3},"JRVGRZKNPYWDJL-FSZVMMKHSA-N","CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCCCCC",7.8,10.04,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},43,0,0,0.007,970.66,7,13,null,-3,{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":13,"d":"13.00"},{"v":13.5,"d":"13.50"},{"v":14.3,"d":"14.30"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},null,{"v":10.04,"d":"10.040"},{"v":10.04,"d":"10.040"},10.043,0]
[38938,971.82821,"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",{"$nulls":5},"PLHXQIWSJVMSHA-UHFFFAOYSA-N",{"$nulls":30},0]
[38963,972.81459,"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",{"$nulls":5},"ZIWOEWMOLQOVSK-HRWDUMCNSA-N",{"$nulls":30},0]
[39004,974.83024,"C64H110O6","[GL (17:0/22:0/22:6)] 1-heptadecanoyl-2-(13Z-docosenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011966",{"$nulls":5},"CGEHBOMSDVIJAC-KXQWITRLSA-N",{"$nulls":30},0]
[39060,976.84589,"C64H112O6","[GL (19:0/20:4/22:2)] 1-nonadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-(13Z,16Z-docosadienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011939",{"$nulls":5},"WHMMBNUNQXGNBV-KKAABNIISA-N",{"$nulls":30},0]
[39093,978.86154,"C64H114O6","[GL (20:2/20:3/21:0)] 1-(11Z,14Z-eicosadienoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-3-heneicosanoyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011776",{"$nulls":5},"JDWQGTAJVBHPOG-YCJGGHQXSA-N",{"$nulls":30},0]
[39134,980.78329,"C65H104O6","[GL (18:0/22:5/22:5)] 1-(9Z-octadecenoyl)-2,3-di-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012319",{"$nulls":5},"PMDBBHISOXQRJA-OMFMUBCUSA-N",{"$nulls":30},0]
[39159,981.54559,"C46H85N3O15P2","CDP-DG(16:0/18:0)",null,5.5,null,"Lipids: Glycerophospholipids","HMDB",{"$nulls":4},"HMDB06969",{"$nulls":4},"YRTWPVQQBUGHEO-IOYUWRPMSA-N","CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O",10.17,8.41,{"v":0,"d":"0.00"},1.62,44,1,2,0.005,981.55,5,12,null,0.8,{"v":-3.7,"d":"-3.70"},{"v":-3.8,"d":"-3.80"},{"v":-5.5,"d":"-5.50"},{"v":-7.1,"d":"-7.10"},null,{"v":1.9,"d":"1.90"},{"v":3.3,"d":"3.30"},{"v":12.6,"d":"12.60"},{"v":14,"d":"14.00"},{"$nulls":4},{"v":6.07,"d":"6.070"},{"v":5.7,"d":"5.700"},5.693,0]
[39224,984.81459,"C65H108O6","[GL (20:3/20:4/22:2)] 1-(8Z,11Z,14Z-eicosatrienoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-(13Z,16Z-docosadienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012174",{"$nulls":5},"AVLXRSUCYSRPPT-VOFYJRTGSA-N",{"$nulls":30},0]
[39265,986.83024,"C65H110O6","[GL (20:2/20:5/22:0)] 1-(11Z,14Z-eicosadienoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-(13Z-docosenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012048",{"$nulls":5},"BIKZAKPRTKSPPL-YRHAHDLVSA-N",{"$nulls":30},0]
[39290,986.92414,"C64H122O6","[GL (20:0/20:0/21:0)] 1-eicosanoyl-2-(11Z-eicosenoyl)-3-heneicosanoyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011483",{"$nulls":5},"RCHXHAFDOBXJDW-OWMWDFKSSA-N",{"$nulls":30},0]
[39331,988.84589,"C65H112O6","[GL (18:3/22:2/22:2)] 1-(9Z,12Z,15Z-octadecatrienoyl)-2,3-di-(13Z,16Z-docosadienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012218",{"$nulls":5},"RFVWCBFZMXDCLO-FZFHUWQXSA-N",{"$nulls":30},0]
[39358,990.86154,"C65H114O6","[GL (20:0/20:4/22:2)] 1-eicosanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-(13Z,16Z-docosadienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012002",{"$nulls":5},"CEOWTVKNWCPVCH-ASUBLNNYSA-N",{"$nulls":30},0]
[39420,994.89284,"C65H118O6","[GL (20:0/20:2/22:0)] 1-(11Z-eicosenoyl)-2-(11Z,14Z-eicosadienoyl)-3-(13Z-docosenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011789",{"$nulls":5},"VKUQGVWEZFTSAH-GEUVMGLCSA-N",{"$nulls":30},0]
[39461,996.90849,"C65H120O6","[GL (19:0/21:0/22:3)] 1-nonadecanoyl-2-heneicosanoyl-3-(10Z,13Z,16Z-docosatrienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011992",{"$nulls":5},"MRJXTAZMYGGTST-KIGPPRAVSA-N",{"$nulls":30},0]
[39485,998.92414,"C65H122O6","[GL (18:2/22:0/22:0)] 1-(9Z,12Z-octadecadienoyl)-2,3-didocosanoyl-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011777",{"$nulls":5},"VPZZYXWJCZKULK-CUUCRUSKSA-N",{"$nulls":30},0]
[39550,1003.52997,"C48H83N3O15P2","CDP-DG(18:1(11Z)/18:2(9Z,12Z))",null,5.5,null,"Lipids: Glycerophospholipids","HMDB",{"$nulls":4},"HMDB06990",{"$nulls":4},"YGZYGQXACNZDAJ-KVGNFNSDSA-N","CCCCCCC=CCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCC=CCC=CCCCCC",9.97,8.22,{"v":0,"d":"0.00"},1.62,43,1,2,0.005,1003.53,5,12,null,0.8,{"v":-3.7,"d":"-3.70"},{"v":-3.8,"d":"-3.80"},{"v":-5.5,"d":"-5.50"},{"v":-7.1,"d":"-7.10"},null,{"v":1.9,"d":"1.90"},{"v":3.3,"d":"3.30"},{"v":12.6,"d":"12.60"},{"v":14,"d":"14.00"},{"$nulls":4},{"v":5.88,"d":"5.880"},{"v":5.5,"d":"5.500"},5.497,0]
[39551,1003.52997,"C48H83N3O15P2","CDP-DG(18:1(9Z)/18:2(9Z,12Z))",null,5.5,null,"Lipids: Glycerophospholipids","HMDB",{"$nulls":4},"HMDB06998",{"$nulls":4},"UJQQGEDCLSFEMD-LTKIUGHASA-N","CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCC=CCC=CCCCCC",9.97,8.22,{"v":0,"d":"0.00"},1.62,43,1,2,0.005,1003.53,5,12,null,0.8,{"v":-3.7,"d":"-3.70"},{"v":-3.8,"d":"-3.80"},{"v":-5.5,"d":"-5.50"},{"v":-7.1,"d":"-7.10"},null,{"v":1.9,"d":"1.90"},{"v":3.3,"d":"3.30"},{"v":12.6,"d":"12.60"},{"v":14,"d":"14.00"},{"$nulls":4},{"v":5.88,"d":"5.880"},{"v":5.5,"d":"5.500"},5.497,0]
[39616,1007.56122,"C48H87N3O15P2","CDP-DG(18:1(11Z)/18:0)",null,5.5,null,"Lipids: Glycerophospholipids","HMDB",{"$nulls":4},"HMDB06987",{"$nulls":4},"DJBNZGPJCVNART-DOPBKWFCSA-N","CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCC=CCCCCCCCC",10.69,8.94,{"v":0,"d":"0.00"},1.62,45,1,2,0.005,1007.56,5,12,null,0.8,{"v":-3.7,"d":"-3.70"},{"v":-3.8,"d":"-3.80"},{"v":-5.5,"d":"-5.50"},{"v":-7.1,"d":"-7.10"},null,{"v":1.9,"d":"1.90"},{"v":3.3,"d":"3.30"},{"v":12.6,"d":"12.60"},{"v":14,"d":"14.00"},{"$nulls":4},{"v":6.6,"d":"6.600"},{"v":6.23,"d":"6.230"},{"v":6.22,"d":"6.220"},0]
[39660,1010.83024,"C67H110O6","[GL (20:0/22:4/22:6)] 1-eicosanoyl-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,"LMGL03012459",{"$nulls":5},"WBAOZIPUMYGMJB-FVZGPFMOSA-N",{"$nulls":30},0]
[39681,1012.84589,"C67H112O6","[GL (20:0/22:3/22:5)] 1-(11Z-eicosenoyl)-2-(10Z,13Z,16Z-docosatrienoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012394",{"$nulls":5},"PKHIQJDLUXYHJO-GBQHQQNLSA-N",{"$nulls":30},0]
[39746,1016.97109,"C66H128O6","[GL (21:0/21:0/21:0)] 1,2,3-triheneicosanoyl-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012206",{"$nulls":5},"UTPJJAGAXCDLAG-UHFFFAOYSA-N",{"$nulls":30},0]
[39787,1020.47412,"C45H83O19P3","PIP2(18:0/18:3(9Z,12Z,15Z))",null,5.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB10066",{"$nulls":4},"SDMHAHJCABSXSO-ATTUFIGXSA-N","CCCCCCC=CCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1C(O)C(O)C(OP(O)(O)=O)[C@@H](OP(O)(O)=O)C1O)OC(=O)CCCCCCCC=CCC=CCCCCC",9.44,3.55,{"v":0,"d":"0.00"},2.97,43,0,3,0.008,1020.47,8,13,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"$nulls":3},{"v":0.6,"d":"0.60"},{"v":1.2,"d":"1.20"},{"v":1.9,"d":"1.90"},{"v":5.7,"d":"5.70"},{"v":6.3,"d":"6.30"},{"v":12.6,"d":"12.60"},{"v":13.3,"d":"13.30"},{"v":14.3,"d":"14.30"},{"v":2.11,"d":"2.110"},{"v":-0.38,"d":"-0.380"},-2.242,0]
[39812,1021.33979,"C37H66N7O18P3S","[FA hydroxy(8:0)] 3S-hydroxy-octanoyl-CoA",null,5,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty esters",null,null,"LMFA07050015",{"$nulls":5},"DEHLMTDDPWDRDR-LUWNQMSLSA-N",{"$nulls":30},0]
[39853,1024.93979,"C67H124O6","[GL (20:0/22:0/22:2)] 1-(11Z-eicosenoyl)-2-docosanoyl-3-(13Z,16Z-docosadienoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012221",{"$nulls":5},"BAPGDJXQBUQYIH-GZJQBHTJSA-N",{"$nulls":30},0]
[39878,1028.87719,"C68H116O6","[GL (21:0/22:4/22:4)] 1-heneicosanoyl-2,3-di-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012531",{"$nulls":5},"ITEKFWPTOPVEJO-XZKONUKISA-N",{"$nulls":30},0]
[39943,{"v":1038.7864,"d":"1038.78640"},"C60H111O11P","[PG (18:0/18:0/18:0)] 1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(2'-lyso-3'-(9Z-octadecenoyl)-1'-sn-glycerol)",null,5.5,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoglycerols",null,null,"LMGP04090002",{"$nulls":5},"XSPRBQSEPSTTSF-SUJJMGRSSA-N",{"$nulls":30},0]
[39958,1040.87719,"C69H116O6","[GL (22:0/22:4/22:4)] 1-(13Z-docosenoyl)-2,3-di-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012560",{"$nulls":5},"MBGAEVBAAYGIHF-RSNQSYSPSA-N",{"$nulls":30},0]
[40008,1044.90849,"C69H120O6","[GL (22:0/22:3/22:4)] 1-docosanoyl-2-(10Z,13Z,16Z-docosatrienoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012515",{"$nulls":5},"CCWJJXOWIORWAT-XBUIJEEQSA-N",{"$nulls":30},0]
[40033,1046.48975,"C47H85O19P3","PIP2(22:4(7Z,10Z,13Z,16Z)/16:0)",null,5.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB10144",{"$nulls":4},"GHYCRALJEHNAAM-IWEYATQISA-N","CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC=CCC=CCC=CCC=CCC)COP(O)(=O)O[C@H]1C(O)C(O)C(OP(O)(O)=O)[C@@H](OP(O)(O)=O)C1O",9.97,4.08,{"v":0,"d":"0.00"},2.97,44,0,3,0.008,1046.49,8,13,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"$nulls":3},{"v":0.6,"d":"0.60"},{"v":1.2,"d":"1.20"},{"v":1.9,"d":"1.90"},{"v":5.7,"d":"5.70"},{"v":6.3,"d":"6.30"},{"v":12.6,"d":"12.60"},{"v":13.3,"d":"13.30"},{"v":14.3,"d":"14.30"},{"v":2.64,"d":"2.640"},{"v":0.14,"d":"0.140"},-1.715,0]
[40074,1050.52112,"C47H89O19P3","PIP2(20:1(11Z)/18:1(9Z))",null,5.5,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB10117",{"$nulls":4},"XBCSMYYVJNUPJX-VJAORLIZSA-N","CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(O)(=O)O[C@H]1C(O)C(O)C(OP(O)(O)=O)[C@@H](OP(O)(O)=O)C1O",10.69,4.8,{"v":0,"d":"0.00"},2.97,46,0,3,0.008,1050.52,8,13,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"$nulls":3},{"v":0.6,"d":"0.60"},{"v":1.2,"d":"1.20"},{"v":1.9,"d":"1.90"},{"v":5.7,"d":"5.70"},{"v":6.3,"d":"6.30"},{"v":12.6,"d":"12.60"},{"v":13.3,"d":"13.30"},{"v":14.3,"d":"14.30"},{"v":3.36,"d":"3.360"},{"v":0.87,"d":"0.870"},-0.991,0]
[40139,1072.38062,"C40H68N2O31","Lacto-N-neohexaose",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB06610",{"$nulls":4},"CECUNSINFZGPFB-GYSAPJFVSA-N","CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H]2O)O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@H](O)C(O[C@@H]3O[C@H](CO)[C@@H](O)C(O[C@@H]4OC([C@H](O)CO)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O",-13,-13,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},23,0,0,0.019,1072.38,20,31,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},{"v":-3.9,"d":"-3.90"},null,{"v":11.5,"d":"11.50"},{"v":11.8,"d":"11.80"},{"v":12.1,"d":"12.10"},{"v":12.4,"d":"12.40"},{"v":12.7,"d":"12.70"},{"v":13.1,"d":"13.10"},{"v":13.5,"d":"13.50"},{"v":14.1,"d":"14.10"},{"v":-13,"d":"-13.000"},{"v":-13,"d":"-13.000"},{"v":-13,"d":"-13.000"},0]
[40180,1093.54576,"C55H83NO21","avenacin",{"$nulls":3},"Biosynthesis of Secondary Metabolites","Metacyc","avenacin biosynthesis",{"$nulls":4},"CPD-10678",{"$nulls":3},"SYXUBXTYGFJFEH-UHFFFAOYSA-N","CNC1=C(C=CC=C1)C(=O)OC1CC2(C)C(O)CC3(C)C4(OC4CC4C5(C)CCC(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2CC1(C)C=O",-0.63,0.02,0.04,{"v":0,"d":"0.00"},14,1,0,0.011,1093.55,12,21,null,2.1,{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.8,"d":"12.80"},{"v":13.2,"d":"13.20"},{"v":13.6,"d":"13.60"},{"v":14.5,"d":"14.50"},{"v":15,"d":"15.00"},{"v":19.6,"d":"19.60"},{"v":0.04,"d":"0.040"},{"v":0.04,"d":"0.040"},{"v":0.04,"d":"0.040"},0]
[40205,1107.76453,"C58H109NO18","Trihexosylceramide (d18:1/22:0)",null,5.5,null,null,"KEGG_HMDB",null,null,"C04737",null,"HMDB04882",{"$nulls":3},7139,"IPRFVQMZNCETMH-LAPDZXRHSA-N","CCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC",8.22,8.22,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},45,0,0,0.011,1107.76,12,18,null,-3.2,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13.1,"d":"13.10"},{"v":13.6,"d":"13.60"},{"v":14,"d":"14.00"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},{"v":8.22,"d":"8.220"},{"v":8.22,"d":"8.220"},{"v":8.22,"d":"8.220"},0]
[40239,1130.55091,"C55H86O24","Aescin",{"$nulls":3},"Xenobiotics Drugs etc","KEGG",null,null,"C08921",{"$nulls":3},"6805-41-0",null,null,"AXNVHPCVMSNXNP-OXPBSUTMSA-N","C\\C=C(\\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C",-0.88,-1.26,{"v":0,"d":"0.00"},0.59,16,0,0,0.011,1130.55,13,22,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},null,{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.3,"d":"13.30"},{"v":14,"d":"14.00"},{"v":14.8,"d":"14.80"},{"v":19.7,"d":"19.70"},{"v":-3.01,"d":"-3.010"},{"v":-4.29,"d":"-4.290"},-4.404,0]
[40270,1152.71314,"C57H104N2O21","Ganglioside GM3 (d18:1/16:0)",null,6,null,"Lipids: Gangliosides","KEGG_HMDB",null,null,"C04730",null,"HMDB04844",{"$nulls":3},7103,"NURCPIMQAUMKKZ-FZOQRHEPSA-N","CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)C1O)[C@H](O)C=CCCCCCCCCCCCCC",4.92,4.17,{"v":0,"d":"0.00"},0.82,43,0,0,0.012,1152.71,14,21,null,-3.2,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":2.8,"d":"2.80"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.3,"d":"13.30"},{"v":13.8,"d":"13.80"},{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":2.31,"d":"2.310"},{"v":1.43,"d":"1.430"},1.392,0]
[40335,1222.59826,"C58H94O27","Cyclamin",{"$nulls":4},"KEGG",null,null,"C08938",{"$nulls":3},"23643-76-7",null,null,"JPEQATLMKATGAQ-JOONIPAFSA-N","CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(CO7)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CCC91C3(CC(C2(C9CC(CC2)(C)C=O)CO1)O)C)C)C",-3.18,-3.18,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},14,0,0,0.012,1222.598248,15,27,null,-3.655542495,-3.67268798,-3.678621635,-3.678622843,-3.68643671,null,11.7516259,12.18166786,12.52622836,12.87549315,13.22661593,13.61759874,13.98230395,14.42221338,-3.183,-3.183,-3.184,0]
[40376,{"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",{"$nulls":3},7111,"ASEFIJLVWPPUEV-IKCSAGMFSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)C1O)[C@H](O)C=CCCCCCCCCCCCCC",8.92,8.18,{"v":0,"d":"0.00"},0.82,52,0,0,0.011,1278.85,14,21,null,-3.2,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":2.8,"d":"2.80"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.3,"d":"13.30"},{"v":13.8,"d":"13.80"},{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":6.32,"d":"6.320"},{"v":5.43,"d":"5.430"},5.394,0]
[40401,1301.31539,"C86H172O6","[GL] Isocaldarchaeol",null,5,null,"Lipids: Glycerolipids","Lipidmaps","Diradylglycerols",null,null,"LMGL02050003",{"$nulls":5},"KRZOPRPKWLRJOC-VSKUYQNDSA-N",{"$nulls":30},0]
[40466,1364.89075,"C70H128N2O23","Ganglioside GA1 (d18:1/26:1(17Z))",null,5.5,null,"Lipids: Gangliosides","KEGG_HMDB",null,null,"C06136",null,"HMDB04907",{"$nulls":3},7163,"IUMXYENFRLYSPF-HDWONUQSSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC",7.58,7.58,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},52,0,0,0.011,1364.89,15,23,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.3,"d":"13.30"},{"v":13.8,"d":"13.80"},{"v":14.2,"d":"14.20"},{"v":14.9,"d":"14.90"},{"v":7.58,"d":"7.580"},{"v":7.58,"d":"7.580"},7.577,0]
[40507,1429.00354,"C79H146O17P2","CL(18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)/16:0)",null,6,null,null,"HMDB",{"$nulls":4},"HMDB10228",{"$nulls":4},"LMDGUPJGMSPFQP-ADLCZCSISA-N","CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCCCCCCCC)COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC",24.93,21.83,{"v":0,"d":"0.00"},1.94,80,0,2,0.002,1429,3,9,null,-3.4,{"v":-6.4,"d":"-6.40"},{"v":-6.9,"d":"-6.90"},{"v":-7.2,"d":"-7.20"},{"v":-7.7,"d":"-7.70"},null,{"v":1.6,"d":"1.60"},{"v":2.2,"d":"2.20"},{"v":13.7,"d":"13.70"},{"$nulls":5},{"v":20.23,"d":"20.230"},{"v":20.18,"d":"20.180"},{"v":20.18,"d":"20.180"},0]
[40532,1454.92249,"C73H134N2O26","Ganglioside GM2 (d18:0/23:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11903",{"$nulls":4},"XZILLDZQQVVHRT-SLZYXVAASA-N","CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",7.2,6.44,{"v":0,"d":"0.00"},0.83,56,0,0,0.011,1454.92,16,26,null,-3.4,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},null,{"v":2.8,"d":"2.80"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.8,"d":"12.80"},{"v":13.3,"d":"13.30"},{"v":13.8,"d":"13.80"},{"v":14.3,"d":"14.30"},{"v":14.9,"d":"14.90"},{"v":4.57,"d":"4.570"},{"v":3.71,"d":"3.710"},3.668,0]
[40576,1483.05054,"C83H152O17P2","CL(20:1(11Z)/18:2(9Z,12Z)/18:1(11Z)/18:1(11Z))",null,6,null,null,"HMDB",{"$nulls":4},"HMDB10254",{"$nulls":4},"WYCHPXMQFRLEJS-ASMAJTIHSA-N","CCCCCCCCC=CCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC",26.35,23.25,{"v":0,"d":"0.00"},1.94,83,0,2,0.002,1483.05,3,9,null,-3.4,{"v":-6.4,"d":"-6.40"},{"v":-6.9,"d":"-6.90"},{"v":-7.2,"d":"-7.20"},{"v":-7.7,"d":"-7.70"},null,{"v":1.6,"d":"1.60"},{"v":2.2,"d":"2.20"},{"v":13.7,"d":"13.70"},{"$nulls":5},{"v":21.65,"d":"21.650"},{"v":21.6,"d":"21.600"},21.596,0]
[40597,1500.91148,"C74H138N2O24P2","R. sphaeroides lipid A",null,6,null,null,"Metacyc",{"$nulls":5},"CPD0-1284",{"$nulls":3},"NKZYMQLBSMTVJR-PUGSVWMYSA-J","CCCCCCCCCCCC(O)CC(=O)NC1C(OP(O)(O)=O)OC(COC2OC(CO)C(OP(O)(O)=O)C(OC(=O)CC(O)CCCCCCC)C2NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCC=CCCCCCCCC)C(O)C1OC(=O)CC(O)CCCCCCC",11.45,10.63,{"v":0,"d":"0.00"},{"v":2,"d":"2.00"},67,0,2,0.007,1500.91,11,19,null,-3,{"v":-3.6,"d":"-3.60"},{"$nulls":4},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":5.6,"d":"5.60"},{"v":6.4,"d":"6.40"},{"v":13,"d":"13.00"},{"v":14.3,"d":"14.30"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":9.91,"d":"9.910"},{"v":7.43,"d":"7.430"},5.609,0]
[40662,1555.93372,"C76H137N3O29","Ganglioside GD3 (d18:1/24:0)",null,6,null,"Lipids: Gangliosides","KEGG_HMDB",null,null,"C06133",null,"HMDB04920",{"$nulls":4},"SBFBJTPSDBNJKB-YDWOKLQZSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)C1O)[C@H](O)C=CCCCCCCCCCCCCC",6.08,4.49,{"v":0,"d":"0.00"},1.62,58,0,0,0.012,1555.93,19,29,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.8,"d":"12.80"},{"v":13.1,"d":"13.10"},{"v":13.5,"d":"13.50"},{"v":14.1,"d":"14.10"},{"v":0.78,"d":"0.780"},{"v":-0.91,"d":"-0.910"},-0.982,0]
[40703,1619.87708,"C75H133N3O34","Ganglioside GD2 (d18:0/14:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11838",{"$nulls":4},"IFPJXMWRAFYACI-JKTSABFLSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC",0.79,-0.79,{"v":0,"d":"0.00"},1.62,54,0,0,0.013,1619.88,21,34,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.8,"d":"12.80"},{"v":13.1,"d":"13.10"},{"v":13.5,"d":"13.50"},{"v":14.1,"d":"14.10"},{"v":-4.5,"d":"-4.500"},{"v":-6.19,"d":"-6.190"},-6.264,0]
[40728,1659.02222,"C82H150N2O31","Ganglioside GM1 (d18:0/26:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11888",{"$nulls":4},"WTCYFYWRTROONN-JKMLABJVSA-N","CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",6.76,6,{"v":0,"d":"0.00"},0.83,62,0,0,0.011,1659.02,19,31,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},null,{"v":2.8,"d":"2.80"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":14.8,"d":"14.80"},{"v":4.14,"d":"4.140"},{"v":3.27,"d":"3.270"},3.231,0]
[40753,1708.88831,"C77H136N4O37","Ganglioside GT3 (d18:0/14:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12053",{"$nulls":4},"WEDQXORSDFFRHR-RBXQFDIUSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC",-0.57,-2.98,{"v":0,"d":"0.00"},2.41,56,0,0,0.014,1708.89,24,37,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-8.54,"d":"-8.540"},{"v":-11.05,"d":"-11.050"},-11.152,0]
[40794,1790.96655,"C83H146N4O37","Ganglioside GT3 (d18:1/20:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12073",{"$nulls":4},"IJJDFAXZEWKYJD-RMPRYXFNSA-N","CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",1.9,-0.52,{"v":0,"d":"0.00"},2.41,61,0,0,0.013,1790.97,24,37,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-6.08,"d":"-6.080"},{"v":-8.58,"d":"-8.580"},-8.691,0]
[40859,1880.92554,"C84H144N4O42","Ganglioside GT2 (d18:1/12:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12037",{"$nulls":4},"CKWDVTWFZPCGNS-ZVXOHNBMSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC",-2.7,-5.12,{"v":0,"d":"0.00"},2.41,58,0,0,0.014,1880.93,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-10.68,"d":"-10.680"},{"v":-13.18,"d":"-13.180"},-13.289,0]
[40867,1892.03943,"C89H157N3O39","Ganglioside GD1a (d18:1/22:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11799",{"$nulls":4},"DSVZLIFOYQBUPU-OLIOSXOISA-N","CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",2.37,0.89,{"v":0,"d":"0.00"},1.59,64,0,0,0.013,1892.04,24,39,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-2.83,"d":"-2.830"},{"v":-4.61,"d":"-4.610"},-4.684,0]
[40868,1892.03943,"C89H157N3O39","Ganglioside GD1b (d18:0/22:1(13Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11815",{"$nulls":4},"GLUUEQRYMBWWAV-PPIISFSDSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCC=CCCCCCCCC",2.22,0.64,{"v":0,"d":"0.00"},1.62,64,0,0,0.013,1892.04,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-3.07,"d":"-3.070"},{"v":-4.77,"d":"-4.770"},{"v":-4.84,"d":"-4.840"},0]
[40869,1892.03943,"C89H157N3O39","Ganglioside GD1b (d18:1/22:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11829",{"$nulls":4},"HOVHBTPUTWUCMV-ONIVVVIBSA-N","CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",2.37,0.79,{"v":0,"d":"0.00"},1.62,64,0,0,0.013,1892.04,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-2.92,"d":"-2.920"},{"v":-4.61,"d":"-4.610"},-4.684,0]
[40870,1894.05505,"C89H159N3O39","Ganglioside GD1a (d18:0/22:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11784",{"$nulls":4},"DQRCZYCJJBNLPN-KXHCPGHMSA-N","CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",2.58,1.09,{"v":0,"d":"0.00"},1.59,65,0,0,0.013,1894.06,24,39,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-2.63,"d":"-2.630"},{"v":-4.4,"d":"-4.400"},-4.478,0]
[40871,1894.05505,"C89H159N3O39","Ganglioside GD1b (d18:0/22:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11814",{"$nulls":4},"FFLXOTPQJRSSQT-IDECAOSRSA-N","CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",2.58,1,{"v":0,"d":"0.00"},1.62,65,0,0,0.013,1894.06,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-2.71,"d":"-2.710"},{"v":-4.41,"d":"-4.410"},-4.478,0]
[40872,1895.78952,"C77H121N15O40","two disacharide linked murein units, pentapeptide crosslinked tetrapeptide (A2pm->D-ala) (middle of chain)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2278",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C1CCCC(NC(=O)C(C)NC(=O)C(CCCC(N)C(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(C)OC2C(NC(C)=O)C(OC(CO)C2OC2OC(CO)C(O)C(O)C2NC(C)=O)OC2C(CO)OC(OC3C(CO)OC=C(NC(C)=O)C3OC(C)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(=O)N1)C(NC(C)=O)C2O)C(O)=O)C(O)=O",-18.51,-17.4,{"v":1,"d":"1.00"},2.38,27,0,0,0.014,1895.79,27,41,null,9.5,{"v":-3.6,"d":"-3.60"},{"$nulls":4},{"v":1.8,"d":"1.80"},{"v":3.2,"d":"3.20"},{"v":3.6,"d":"3.60"},{"v":4,"d":"4.00"},{"v":4.5,"d":"4.50"},{"v":12.9,"d":"12.90"},{"v":13.5,"d":"13.50"},null,{"v":-23.38,"d":"-23.380"},{"v":-29.65,"d":"-29.650"},-30.878,0]
[40873,1906.05505,"C90H159N3O39","Ganglioside GD1a (d18:1/23:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11801",{"$nulls":4},"MNTFXAGZXPYGRC-YEBNWHJXSA-N","CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",2.82,1.33,{"v":0,"d":"0.00"},1.59,65,0,0,0.013,1906.06,24,39,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-2.39,"d":"-2.390"},{"v":-4.16,"d":"-4.160"},-4.239,0]
[40874,1906.05505,"C90H159N3O39","Ganglioside GD1b (d18:1/23:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11831",{"$nulls":4},"RESBXTKIRCMLMO-LAKDMKEDSA-N","CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",2.82,1.24,{"v":0,"d":"0.00"},1.62,65,0,0,0.013,1906.06,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-2.47,"d":"-2.470"},{"v":-4.17,"d":"-4.170"},-4.239,0]
[40875,1908.07068,"C90H161N3O39","Ganglioside GD1a (d18:0/23:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11786",{"$nulls":4},"VVJUDUSOXNWHNU-IBVQTXLTSA-N","CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",3.02,1.54,{"v":0,"d":"0.00"},1.59,66,0,0,0.013,1908.07,24,39,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-2.18,"d":"-2.180"},{"v":-3.96,"d":"-3.960"},-4.033,0]
[40876,1908.07068,"C90H161N3O39","Ganglioside GD1b (d18:0/23:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11816",{"$nulls":4},"DSPNGJHSAHRHHA-CEBONKLUSA-N","CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",3.02,1.44,{"v":0,"d":"0.00"},1.62,66,0,0,0.013,1908.07,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-2.27,"d":"-2.270"},{"v":-3.96,"d":"-3.960"},-4.033,0]
[40877,1908.95679,"C86H148N4O42","Ganglioside GT2 (d18:1/14:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12038",{"$nulls":4},"CXIPYVKKEZGSTG-ATMAGAQZSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC",-1.81,-4.23,{"v":0,"d":"0.00"},2.41,60,0,0,0.014,1908.96,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-9.79,"d":"-9.790"},{"v":-12.3,"d":"-12.300"},{"v":-12.4,"d":"-12.400"},0]
[40878,1910.97241,"C86H150N4O42","Ganglioside GT2 (d18:0/14:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12023",{"$nulls":4},"YZYYIYDIXYXMHE-NEHGNHFSSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC",-1.61,-4.03,{"v":0,"d":"0.00"},2.41,61,0,0,0.014,1910.97,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-9.59,"d":"-9.590"},{"v":-12.09,"d":"-12.090"},-12.194,0]
[40879,1911.56206,"C88H99Cl2N9O35","teicoplanin",{"$nulls":4},"KEGG_Metacyc",null,null,"C13588",null,null,"CPD-12251","91032-36-9",599869,null,"BJNLLBUOHPVGFT-PKMGYIMSSA-N","CC(C)CCCCCCC(=O)NC1C(O)C(O)C(CO)OC1OC1=C2OC3=C(Cl)C=C(C=C3)C(OC3OC(CO)C(O)C(O)C3NC(C)=O)C3NC(=O)C(NC(=O)CNC(=O)C4NC(=O)C(NC(=O)C(N)C5=CC(OC6=CC(O)=CC4=C6)=C(O)C=C5)C(O)C4=C(Cl)C=C(OC1=CC=C2)C=C4)C1=CC(=C(O)C(O)=C1)C1=C(C=C(O)C=C1OC1OC(CO)C(O)C(O)C1O)C(NC3=O)C(O)=O",-7.05,-4.95,{"v":1,"d":"1.00"},0.77,19,7,0,0.014,1911.56,26,33,null,7.3,{"v":-4,"d":"-4.00"},{"v":-6,"d":"-6.00"},{"v":-6,"d":"-6.00"},{"v":-6.3,"d":"-6.30"},null,{"v":3,"d":"3.00"},{"v":8.2,"d":"8.20"},{"v":8.6,"d":"8.60"},{"v":9,"d":"9.00"},{"v":9.5,"d":"9.50"},{"v":12.1,"d":"12.10"},{"v":12.7,"d":"12.70"},null,{"v":-5.64,"d":"-5.640"},{"v":-5.17,"d":"-5.170"},-6.555,0]
[40880,1913.80009,"C77H123N15O41","two linked disacharide pentapeptide and tetrapeptide murein units (uncrosslinked, middle of chain)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2245",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCC(N)C(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(C)OC1C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4NC(C)=O)C(OC(C)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(=O)NC(CCCC(N)C(O)=O)C(=O)NC(C)C(O)=O)C3NC(C)=O)C(O)C2NC(C)=O)C(CO)OC=C1NC(C)=O)C(O)=O",-20.8,-19.74,{"v":2,"d":"2.00"},3.26,54,0,0,0.015,1913.8,28,43,null,9.8,{"v":9.2,"d":"9.20"},{"$nulls":4},{"v":1.5,"d":"1.50"},{"v":2.1,"d":"2.10"},{"v":3.3,"d":"3.30"},{"v":3.7,"d":"3.70"},{"v":4.1,"d":"4.10"},{"v":4.5,"d":"4.50"},null,null,{"v":-25.6,"d":"-25.600"},{"v":-32.01,"d":"-32.010"},{"v":-33.42,"d":"-33.420"},0]
[40881,{"v":1917.0824,"d":"1917.08240"},"C95H158N10O26P2","N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N-(&beta;-D-asparaginyl)-L-lysyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",null,6.5,null,null,"Metacyc",{"$nulls":5},"CPD-12307",{"$nulls":4},"CC(NC(=O)C(CCCCNC(=O)CC(N)C(N)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(N)=O)C(O)=O",1.4,2.35,{"v":1,"d":"1.00"},{"v":2.1,"d":"2.10"},65,0,2,0.009,1917.08,17,24,null,7.4,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"$nulls":3},{"v":1.7,"d":"1.70"},{"v":3,"d":"3.00"},{"v":3.7,"d":"3.70"},{"v":12.9,"d":"12.90"},{"v":14,"d":"14.00"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},null,{"v":-0.38,"d":"-0.380"},{"v":-0.59,"d":"-0.590"},-0.508,0]
[40882,1918.05505,"C91H159N3O39","Ganglioside GD1a (d18:1/24:1(15Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11803",{"$nulls":4},"QMEHCUHNJMRKDY-CKMGJTTCSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC",2.9,1.41,{"v":0,"d":"0.00"},1.59,65,0,0,0.013,1918.06,24,39,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-2.31,"d":"-2.310"},{"v":-4.08,"d":"-4.080"},-4.157,0]
[40883,1918.05505,"C91H159N3O39","Ganglioside GD1b (d18:1/24:1(15Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11833",{"$nulls":4},"CHTHKZZTIZPTKZ-DLFUAFOZSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC",2.9,1.32,{"v":0,"d":"0.00"},1.62,65,0,0,0.013,1918.06,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-2.39,"d":"-2.390"},{"v":-4.08,"d":"-4.080"},-4.157,0]
[40884,1918.06642,"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","map00550","C05899",{"$nulls":7},"CC(NC(=O)C(C)NC(=O)C(CCCC(N)C(O)=O)NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(O)=O",5.86,4.11,{"v":1,"d":"1.00"},2.99,64,0,2,0.009,1918.07,17,25,null,9.5,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"$nulls":3},{"v":1.5,"d":"1.50"},{"v":2.1,"d":"2.10"},{"v":3.1,"d":"3.10"},{"v":3.8,"d":"3.80"},{"v":12.9,"d":"12.90"},{"v":14.1,"d":"14.10"},{"v":14.7,"d":"14.70"},null,{"v":0.33,"d":"0.330"},{"v":-1.52,"d":"-1.520"},{"v":-1.86,"d":"-1.860"},0]
[40885,1918.06642,"C95H157N9O27P2","N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N-(&beta;-D-asparatyl)-L-lysyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",null,6.5,null,null,"Metacyc",{"$nulls":5},"CPD-12306",{"$nulls":4},"CC(NC(=O)C(CCCCNC(=O)CC(N)C(O)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(N)=O)C(O)=O",3.03,3.83,{"v":1,"d":"1.00"},2.88,65,0,2,0.009,1918.07,17,25,null,8.4,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"$nulls":3},{"v":1.6,"d":"1.60"},{"v":2.3,"d":"2.30"},{"v":3.1,"d":"3.10"},{"v":4,"d":"4.00"},{"v":12.9,"d":"12.90"},{"v":14.1,"d":"14.10"},{"v":14.7,"d":"14.70"},null,{"v":0.15,"d":"0.150"},{"v":-1.81,"d":"-1.810"},-2.646,0]
[40886,1919.05044,"C95H156N8O28P2","Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine",null,6.5,"Trypanocyc","Glycan Biosynthesis and Metabolism","KEGG_Metacyc","Peptidoglycan biosynthesis","map00550","C05898",null,null,"C6",{"$nulls":3},"OXJNZXDFVLDLEI-MBCYCBSHSA-N","CC(NC(=O)C(C)NC(=O)C(CCCC(N)C(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(O)=O",6.66,4.8,{"v":1,"d":"1.00"},3.26,64,0,2,0.009,1919.05,17,26,null,9.5,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"$nulls":3},{"v":1.5,"d":"1.50"},{"v":2.1,"d":"2.10"},{"v":3,"d":"3.00"},{"v":3.7,"d":"3.70"},{"v":4.2,"d":"4.20"},{"v":12.9,"d":"12.90"},{"v":14.4,"d":"14.40"},null,{"v":-0.37,"d":"-0.370"},{"v":-3.87,"d":"-3.870"},-4.568,0,null,null,"Trypanocyc",{"$nulls":5},"Ecocyc"]
[40887,1919.05044,"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",{"$nulls":5},"OXJNZXDFVLDLEI-CVWVNBRTSA-N",{"$nulls":30},0]
[40888,1920.07068,"C91H161N3O39","Ganglioside GD1a (d18:0/24:1(15Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11788",{"$nulls":4},"MKJACYGBYGJOQA-BKWVKNBSSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC",3.11,1.62,{"v":0,"d":"0.00"},1.59,66,0,0,0.013,1920.07,24,39,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-2.1,"d":"-2.100"},{"v":-3.87,"d":"-3.870"},-3.951,0]
[40889,1920.07068,"C91H161N3O39","Ganglioside GD1a (d18:1/24:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11802",{"$nulls":4},"XNMBEUWCODPGQO-FALZKPHYSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",3.26,1.78,{"v":0,"d":"0.00"},1.59,66,0,0,0.013,1920.07,24,39,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-1.94,"d":"-1.940"},{"v":-3.72,"d":"-3.720"},-3.795,0]
[40890,1920.07068,"C91H161N3O39","Ganglioside GD1b (d18:0/24:1(15Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11818",{"$nulls":4},"VQZDLSBHQJDYTA-LZEBTDHCSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC",3.11,1.53,{"v":0,"d":"0.00"},1.62,66,0,0,0.013,1920.07,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-2.18,"d":"-2.180"},{"v":-3.88,"d":"-3.880"},-3.951,0]
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[40899,1936.98816,"C88H152N4O42","Ganglioside GT2 (d18:1/16:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12039",{"$nulls":4},"GWXCWXJFJNAEPC-XFXYCPSNSA-N","CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",-0.93,-3.34,{"v":0,"d":"0.00"},2.41,62,0,0,0.013,1936.99,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-8.9,"d":"-8.900"},{"v":-11.41,"d":"-11.410"},-11.511,0]
[40900,1939.00378,"C88H154N4O42","Ganglioside GT2 (d18:0/16:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12024",{"$nulls":4},"DQJGLVYHIANDHO-ZLRJHYQJSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC",-0.72,-3.14,{"v":0,"d":"0.00"},2.41,63,0,0,0.013,1939,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-8.7,"d":"-8.700"},{"v":-11.2,"d":"-11.200"},-11.305,0]
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[40904,1947.43339,"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",{"$nulls":5},"DYWLSVLBXPQWDF-YFZAFBMCSA-N",{"$nulls":30},0]
[40905,1948.10205,"C93H165N3O39","Ganglioside GD1a (d18:0/26:1(17Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11791",{"$nulls":4},"OAYVLJAJAMDGMT-JJMMOYHWSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC",4,2.51,{"v":0,"d":"0.00"},1.59,68,0,0,0.012,1948.1,24,39,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-1.21,"d":"-1.210"},{"v":-2.99,"d":"-2.990"},-3.062,0]
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[40907,1948.10205,"C93H165N3O39","Ganglioside GD1b (d18:0/26:1(17Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11821",{"$nulls":4},"UAKVFUWDGIZDMA-HLIYLXEFSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC",4,2.42,{"v":0,"d":"0.00"},1.62,68,0,0,0.012,1948.1,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-1.29,"d":"-1.290"},{"v":-2.99,"d":"-2.990"},-3.062,0]
[40908,1948.10205,"C93H165N3O39","Ganglioside GD1b (d18:1/26:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11835",{"$nulls":4},"TVWSWGWMCGEDPH-BDFULNGHSA-N","CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",4.15,2.57,{"v":0,"d":"0.00"},1.62,68,0,0,0.012,1948.1,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-1.14,"d":"-1.140"},{"v":-2.83,"d":"-2.830"},-2.906,0]
[40909,1950.11768,"C93H167N3O39","Ganglioside GD1a (d18:0/26:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11790",{"$nulls":4},"VTRZUMPKUJFOOD-QWEKPPOCSA-N","CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",4.36,2.87,{"v":0,"d":"0.00"},1.59,69,0,0,0.012,1950.12,24,39,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-0.85,"d":"-0.850"},{"v":-2.62,"d":"-2.620"},{"v":-2.7,"d":"-2.700"},0]
[40910,1950.11768,"C93H167N3O39","Ganglioside GD1b (d18:0/26:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11820",{"$nulls":4},"VSMVHWJQLPPLQA-KDUBURPXSA-N","CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",4.36,2.78,{"v":0,"d":"0.00"},1.62,69,0,0,0.012,1950.12,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-0.93,"d":"-0.930"},{"v":-2.63,"d":"-2.630"},{"v":-2.7,"d":"-2.700"},0]
[40911,1963.00378,"C90H154N4O42","Ganglioside GT2 (d18:1/18:1(11Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12041",{"$nulls":4},"CLNUHLBTYWIOBD-DZOHYVGASA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCC=CCCCCCC",-0.4,-2.82,{"v":0,"d":"0.00"},2.41,63,0,0,0.013,1963,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-8.38,"d":"-8.380"},{"v":-10.88,"d":"-10.880"},-10.984,0]
[40912,1963.00378,"C90H154N4O42","Ganglioside GT2 (d18:1/18:1(9Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12042",{"$nulls":4},"MAPUJQBLKRIDLU-USKZPDSVSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCC=CCCCCCCCC",-0.4,-2.82,{"v":0,"d":"0.00"},2.41,63,0,0,0.013,1963,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-8.38,"d":"-8.380"},{"v":-10.88,"d":"-10.880"},-10.984,0]
[40913,1963.15063,"C93H154N22O24","alamethicin",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-6601",{"$nulls":3},"SFQRKNMLOAVJGS-UHFFFAOYSA-N","CC(C)CC(NC(=O)CNC(=O)C(C)(C)NC(=O)C(NC(=O)C(C)(C)NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C1CCCN1C(=O)C(C)(C)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(C)NC(C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC1=CC=CC=C1",-11.72,-8.23,{"v":1,"d":"1.00"},0.34,54,1,0,0.011,1963.15,22,25,null,8.5,{"$nulls":5},{"v":3.8,"d":"3.80"},{"v":13.9,"d":"13.90"},{"v":14.3,"d":"14.30"},{"v":14.6,"d":"14.60"},{"v":14.9,"d":"14.90"},{"v":15.2,"d":"15.20"},{"v":15.6,"d":"15.60"},null,{"v":-9.34,"d":"-9.340"},{"v":-9.23,"d":"-9.230"},-8.462,0]
[40914,1965.01941,"C90H156N4O42","Ganglioside GT2 (d18:0/18:1(11Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12026",{"$nulls":4},"QENDXOKQCMYBLC-SEDDFROXSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCC=CCCCCCC",-0.19,-2.61,{"v":0,"d":"0.00"},2.41,64,0,0,0.013,1965.02,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-8.17,"d":"-8.170"},{"v":-10.67,"d":"-10.670"},-10.778,0]
[40915,1965.01941,"C90H156N4O42","Ganglioside GT2 (d18:0/18:1(9Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12027",{"$nulls":4},"OHZCWYMRVQPGSL-ZKXIINSGSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCC=CCCCCCCCC",-0.19,-2.61,{"v":0,"d":"0.00"},2.41,64,0,0,0.013,1965.02,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-8.17,"d":"-8.170"},{"v":-10.67,"d":"-10.670"},-10.778,0]
[40916,1965.01941,"C90H156N4O42","Ganglioside GT2 (d18:1/18:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12040",{"$nulls":4},"XUXNJXVKBOUSKQ-WHOJPQMCSA-N","CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",-0.04,-2.45,{"v":0,"d":"0.00"},2.41,64,0,0,0.013,1965.02,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-8.02,"d":"-8.020"},{"v":-10.52,"d":"-10.520"},-10.622,0]
[40917,1966.83069,"C87H138O49","Saponoside D",{"$nulls":4},"KEGG",null,null,"C08977",{"$nulls":3},"29741-72-8",null,null,"WIJVRDXENCOVLH-ALYUEFILSA-N","CC1OC(OC2C(OC3OCC(OC4OCC(O)C(O)C4O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(CCC54C)C(=O)OC4OC(C)C(OC5OCC(O)C(O)C5O)C(OC5OC(C)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C4O)C3(C)C=O)OC2C(O)=O)C(O)C(O)C1O",-7.23,-7.62,{"v":0,"d":"0.00"},0.59,26,0,0,0.013,1966.83,26,48,null,-3.9,{"v":-3.9,"d":"-3.90"},{"v":-3.9,"d":"-3.90"},{"v":-3.9,"d":"-3.90"},{"v":-4,"d":"-4.00"},null,{"v":3.3,"d":"3.30"},{"v":11.6,"d":"11.60"},{"v":12,"d":"12.00"},{"v":12.2,"d":"12.20"},{"v":12.5,"d":"12.50"},{"v":12.8,"d":"12.80"},{"v":13.1,"d":"13.10"},{"v":19.5,"d":"19.50"},{"v":-9.38,"d":"-9.380"},{"v":-10.65,"d":"-10.650"},-10.753,0]
[40918,1967.03503,"C90H158N4O42","Ganglioside GT2 (d18:0/18:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12025",{"$nulls":4},"YDHWQUGESQERCH-OWUJQMNRSA-N","CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",0.17,-2.25,{"v":0,"d":"0.00"},2.41,65,0,0,0.013,1967.04,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-7.81,"d":"-7.810"},{"v":-10.31,"d":"-10.310"},-10.416,0]
[40919,{"v":1967.9791,"d":"1967.97910"},"C86H160N3O40P3","phosphatidylethanolamine-KDO2-lipidA",null,6.5,null,null,"Metacyc",{"$nulls":5},"PHOSPHATIDYLETHANOLAMINE-KDO2",{"$nulls":3},"KRXYYUZJVIKNHD-FSGBJRFRSA-H","CCCCCCCCCCCC(O)CC(=O)NC1C(OP(O)(O)=O)OC(COC2OC(COC3(CC(OC4(CC(O)C(O)C(O4)C(CO)OP(O)(=O)OCCN)C(O)=O)C(O)C(O3)C(O)CO)C(O)=O)C(OP(O)(O)=O)C(OC(=O)CC(O)CCCCCCCCCCC)C2NC(=O)CC(O)CCCCCCCCCCC)C(O)C1OC(=O)CC(O)CCCCCCCCCCC",5.41,6.47,{"v":1,"d":"1.00"},4.73,77,0,3,0.011,1967.98,21,35,null,7.8,{"$nulls":5},{"v":0.6,"d":"0.60"},{"v":1.2,"d":"1.20"},{"v":1.8,"d":"1.80"},{"v":2.3,"d":"2.30"},{"v":2.9,"d":"2.90"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},null,{"v":2.77,"d":"2.770"},{"v":-0.77,"d":"-0.770"},-5.066,0,{"$nulls":8},"Ecocyc"]
[40920,1971.75162,"C126H235O12P","6-O-cis-methoxy-mycolyl-&beta;-D-mannopyranosyl-1-phosphoheptaprenol",null,6,null,null,"Metacyc",{"$nulls":5},"CPD1G-105",{"$nulls":4},"CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(O)C(O)C1O",37.95,41.26,{"v":0,"d":"0.00"},0.99,105,0,1,0.003,1971.75,5,9,null,-2.9,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},{"v":-4,"d":"-4.00"},null,{"v":1.6,"d":"1.60"},{"v":12.2,"d":"12.20"},{"v":13.2,"d":"13.20"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"$nulls":3},{"v":40.69,"d":"40.690"},{"v":40.68,"d":"40.680"},40.682,0]
[40921,1983.75162,"C127H235O12P","6-O-cis-keto-mycolyl-&beta;-D-mannopyranosyl-1-phosphoheptaprenol",null,6,null,null,"Metacyc",{"$nulls":5},"CPD1G-107",{"$nulls":4},"CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(O)C(O)C1O",38.83,41.89,{"v":0,"d":"0.00"},0.99,106,0,1,0.003,1983.75,5,9,null,-2.9,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4.4,"d":"-4.40"},null,{"v":1.6,"d":"1.60"},{"v":12.2,"d":"12.20"},{"v":13.2,"d":"13.20"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"$nulls":3},{"v":41.33,"d":"41.330"},{"v":41.31,"d":"41.310"},41.314,0]
[40922,{"v":1984.8372,"d":"1984.83720"},"C80H128N16O42","two linked disacharide pentapeptide murein units (uncrosslinked, middle of chain)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2283",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCC(N)C(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OC2C(CO)OC(OC3C(CO)OC=C(NC(C)=O)C3OC(C)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(=O)NC(CCCC(N)C(O)=O)C(=O)NC(C)C(=O)NC(C)C(O)=O)C(NC(C)=O)C2O)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(O)=O",-21.35,-20.29,{"v":2,"d":"2.00"},3.27,56,0,0,0.015,1984.84,29,44,null,9.8,{"v":9.2,"d":"9.20"},{"$nulls":4},{"v":1.5,"d":"1.50"},{"v":2.1,"d":"2.10"},{"v":3.3,"d":"3.30"},{"v":3.7,"d":"3.70"},{"v":4.1,"d":"4.10"},{"v":4.5,"d":"4.50"},null,null,{"v":-26.17,"d":"-26.170"},{"v":-32.56,"d":"-32.560"},-33.957,0]
[40923,1985.76727,"C127H237O12P","6-O-trans-methoxy-mycolyl-&beta;-D-mannopyranosyl-1-phosphoheptaprenol",null,6,null,null,"Metacyc",{"$nulls":5},"CPD1G-106",{"$nulls":4},"CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(O)C(O)C1O",38.28,41.55,{"v":0,"d":"0.00"},0.99,105,0,1,0.003,1985.77,5,9,null,-2.9,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},{"v":-4,"d":"-4.00"},null,{"v":1.6,"d":"1.60"},{"v":12.2,"d":"12.20"},{"v":13.2,"d":"13.20"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"$nulls":3},{"v":40.98,"d":"40.980"},{"v":40.97,"d":"40.970"},40.969,0]
[40924,1988.11951,"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",{"$nulls":5},"CPD-12295",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCCNC(=O)CC(N)C(N)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(N)=O)C(O)=O",0.85,1.74,{"v":1,"d":"1.00"},2.18,67,0,2,0.009,1988.12,18,25,null,7.4,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"$nulls":3},{"v":1.7,"d":"1.70"},{"v":3,"d":"3.00"},{"v":3.6,"d":"3.60"},{"v":12.9,"d":"12.90"},{"v":14,"d":"14.00"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},null,{"v":-1.07,"d":"-1.070"},{"v":-1.18,"d":"-1.180"},-1.046,0]
[40925,1989.10353,"C98H162N10O28P2","N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N-(&beta;-D-asparatyl)-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",null,6.5,null,null,"Metacyc",{"$nulls":5},"CPD-12302",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCCNC(=O)CC(N)C(O)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(N)=O)C(O)=O",2.49,3.24,{"v":1,"d":"1.00"},2.95,67,0,2,0.009,1989.1,18,26,null,8.4,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"$nulls":3},{"v":1.6,"d":"1.60"},{"v":2.3,"d":"2.30"},{"v":3.1,"d":"3.10"},{"v":3.8,"d":"3.80"},{"v":12.9,"d":"12.90"},{"v":14.1,"d":"14.10"},{"v":14.7,"d":"14.70"},null,{"v":-0.54,"d":"-0.540"},{"v":-2.42,"d":"-2.420"},-3.186,0]
[40926,1990.08754,"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",{"$nulls":5},"D-aspartate-peptidoglycan",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCCNC(=O)CC(N)C(O)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(O)=O)C(O)=O",3.34,3.78,{"v":1,"d":"1.00"},3.41,67,0,2,0.009,1990.09,18,27,null,8.4,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"$nulls":3},{"v":1.6,"d":"1.60"},{"v":2.3,"d":"2.30"},{"v":3,"d":"3.00"},{"v":3.5,"d":"3.50"},{"v":4,"d":"4.00"},{"v":12.9,"d":"12.90"},{"v":14.4,"d":"14.40"},null,{"v":-1.65,"d":"-1.650"},{"v":-4.96,"d":"-4.960"},-5.903,0]
[40927,1993.05066,"C92H160N4O42","Ganglioside GT2 (d18:1/20:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12043",{"$nulls":4},"CHRBPSBIOXUTLA-YBUOZEFUSA-N","CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",0.85,-1.56,{"v":0,"d":"0.00"},2.41,66,0,0,0.013,1993.05,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-7.13,"d":"-7.130"},{"v":-9.63,"d":"-9.630"},-9.733,0]
[40928,1995.06641,"C92H162N4O42","Ganglioside GT2 (d18:0/20:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12028",{"$nulls":4},"MIOYXQUDLLYMSX-PXRKAMQGSA-N","CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",1.06,-1.36,{"v":0,"d":"0.00"},2.41,67,0,0,0.013,1995.07,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-6.92,"d":"-6.920"},{"v":-9.42,"d":"-9.420"},-9.527,0]
[40929,1997.76727,"C128H237O12P","6-O-trans-keto-mycolyl-&beta;-D-mannopyranosyl-1-phosphoheptaprenol",null,6,null,null,"Metacyc",{"$nulls":5},"CPD1G-108",{"$nulls":4},"CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(O)C(O)C1O",39.16,42.18,{"v":0,"d":"0.00"},0.99,106,0,1,0.003,1997.77,5,9,null,-2.9,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4.4,"d":"-4.40"},null,{"v":1.6,"d":"1.60"},{"v":12.2,"d":"12.20"},{"v":13.2,"d":"13.20"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"$nulls":3},{"v":41.61,"d":"41.610"},{"v":41.6,"d":"41.600"},41.601,0]
[40930,1999.22485,"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","CC(CCOP(O)(=O)OP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C",17.52,15.34,{"v":0,"d":"0.00"},1.66,65,0,2,0.008,1999.22,15,24,null,-3.5,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},null,{"v":1.7,"d":"1.70"},{"v":3.2,"d":"3.20"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.3,"d":"13.30"},{"v":13.7,"d":"13.70"},{"v":14.8,"d":"14.80"},{"v":13.1,"d":"13.100"},{"v":12.77,"d":"12.770"},12.765,0,null,null,"Trypanocyc","Pbcyc","PfApicyc","Leishcyc",null,"Humancyc"]
[40931,2016.15081,"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",{"$nulls":5},"CPD-12269",{"$nulls":4},"CC(N)C(=O)NC(C)C(=O)NCCCCC(NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(N)=O)C(=O)NC(C)C(=O)NC(C)C(O)=O",1.79,2.6,{"v":1,"d":"1.00"},2.18,67,0,2,0.009,2016.15,18,25,null,8.1,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"$nulls":3},{"v":1.7,"d":"1.70"},{"v":3,"d":"3.00"},{"v":3.6,"d":"3.60"},{"v":12.9,"d":"12.90"},{"v":14,"d":"14.00"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},null,{"v":-0.78,"d":"-0.780"},{"v":-0.75,"d":"-0.750"},-0.174,0]
[40932,2019.06641,"C94H162N4O42","Ganglioside GT2 (d18:1/22:1(13Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12045",{"$nulls":4},"VTIMJSPYDHZGEK-QCCLTYJESA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCC=CCCCCCCCC",1.38,-1.04,{"v":0,"d":"0.00"},2.41,67,0,0,0.013,2019.07,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-6.6,"d":"-6.600"},{"v":-9.1,"d":"-9.100"},-9.206,0]
[40933,2021.08203,"C94H164N4O42","Ganglioside GT2 (d18:0/22:1(13Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12030",{"$nulls":4},"LEZUQRIZTZAAJO-RXJPGOFYSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCC=CCCCCCCCC",1.59,-0.83,{"v":0,"d":"0.00"},2.41,68,0,0,0.013,2021.08,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-6.39,"d":"-6.390"},{"v":-8.89,"d":"-8.890"},{"v":-9,"d":"-9.000"},0]
[40934,2021.08203,"C94H164N4O42","Ganglioside GT2 (d18:1/22:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12044",{"$nulls":4},"NCLVXQUNPSTIDF-GPFBZZAFSA-N","CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",1.74,-0.68,{"v":0,"d":"0.00"},2.41,68,0,0,0.013,2021.08,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-6.24,"d":"-6.240"},{"v":-8.74,"d":"-8.740"},-8.844,0]
[40935,2023.09766,"C94H166N4O42","Ganglioside GT2 (d18:0/22:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12029",{"$nulls":4},"KPWVHHMGDZAYJJ-NCYGHUESSA-N","CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",1.95,-0.47,{"v":0,"d":"0.00"},2.41,69,0,0,0.013,2023.1,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-6.03,"d":"-6.030"},{"v":-8.53,"d":"-8.530"},-8.638,0]
[40936,2027.13764,"C96H176N2O38P2","Lauroyl-KDO2-lipid IV(A)",null,6,"TBR","Glycan Biosynthesis and Metabolism","KEGG_Metacyc","Lipopolysaccharide biosynthesis","map00540","C06251",null,null,"KDO2-LAUROYL-LIPID-IVA",{"$nulls":3},"JVUUYJGQIVCMIU-IGOFECNGSA-N","CCCCCCCCCCCC(O)CC(=O)NC1C(OP(O)(O)=O)OC(COC2OC(COC3(CC(OC4(CC(O)C(O)C(O4)C(O)CO)C(O)=O)C(O)C(O3)C(O)CO)C(O)=O)C(OP(O)(O)=O)C(OC(=O)CC(O)CCCCCCCCCCC)C2NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(O)C1OC(=O)CC(O)CCCCCCCCCCC",14.97,9.11,{"v":0,"d":"0.00"},3.62,84,0,2,0.009,2027.14,19,33,null,-3.6,{"v":-3.6,"d":"-3.60"},{"$nulls":4},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},{"v":12.8,"d":"12.80"},{"v":13.4,"d":"13.40"},{"v":4.68,"d":"4.680"},{"v":0.53,"d":"0.530"},-1.382,0,null,null,"TBR"]
[40937,2027.13764,"C96H176N2O38P2","[SL (12:0)] Dodecanoyl-Kdo2-Lipid IVA",null,6,null,"Lipids: Saccharolipids","Lipidmaps","Acylaminosugar glycans",null,null,"LMSL02000002",{"$nulls":5},"JVUUYJGQIVCMIU-BKRVPYRZSA-N",{"$nulls":30},0]
[40938,2035.09766,"C95H166N4O42","Ganglioside GT2 (d18:1/23:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12046",{"$nulls":4},"OKFNRRKYNNLVHN-FGNREWQUSA-N","CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",2.19,-0.23,{"v":0,"d":"0.00"},2.41,69,0,0,0.013,2035.1,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-5.79,"d":"-5.790"},{"v":-8.29,"d":"-8.290"},-8.399,0]
[40939,2035.44906,"C110H208N2O26P2","Diphosphoryl heptaacyl lipid A",null,6,null,null,"KEGG",null,null,"C13909",{"$nulls":6},"VOXDTCSXQHOYKC-FHXZEESPSA-N","CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC1C(OP(O)(O)=O)OC(COC2OC(CO)C(OP(O)(O)=O)C(OC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)C2NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(O)C1OC(=O)CC(O)CCCCCCCCCCC",30.89,26.61,{"v":0,"d":"0.00"},{"v":2,"d":"2.00"},104,0,2,0.004,2035.45,9,19,null,-3,{"v":-3.6,"d":"-3.60"},{"$nulls":4},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":5.6,"d":"5.60"},{"v":6.4,"d":"6.40"},{"v":13,"d":"13.00"},{"v":14.3,"d":"14.30"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":25.89,"d":"25.890"},{"v":23.41,"d":"23.410"},21.592,0]
[40940,2035.44906,"C110H208N2O26P2","hepta-acylated KDO2-lipid A",null,6,null,null,"Metacyc",{"$nulls":5},"HEPTA-ACYLATED-LIPID-A",{"$nulls":3},"FKGIQBXWASHJRH-JYIPIDLLSA-J","CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC1C(OP(O)(O)=O)OC(COC2OC(CO)C(OP(O)(O)=O)C(OC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C2NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)C(O)C1OC(=O)CC(O)CCCCCCCCCCC",25.71,26.61,{"v":0,"d":"0.00"},{"v":2,"d":"2.00"},104,0,2,0.004,2035.45,9,19,null,-3,{"v":-3.6,"d":"-3.60"},{"$nulls":4},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":5.6,"d":"5.60"},{"v":6.4,"d":"6.40"},{"v":13,"d":"13.00"},{"v":14.3,"d":"14.30"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":25.89,"d":"25.890"},{"v":23.41,"d":"23.410"},21.592,0,{"$nulls":8},"Ecocyc"]
[40941,2037.03396,"C91H166N2O43P2","heptosyl-KDO2-lipid IVA",null,6,null,null,"Metacyc",{"$nulls":5},"HEPTOSYL-KDO2-LIPID-IVA",{"$nulls":3},"MLJZTFUCNAYCPC-FABIGJLNSA-H","CCCCCCCCCCCC(O)CC(=O)NC1C(OP(O)(O)=O)OC(COC2OC(COC3(CC(OC4(CC(O)C(O)C(O4)C(O)CO)C(O)=O)C(OC4OC(C(O)CO)C(O)C(O)C4O)C(O3)C(O)CO)C(O)=O)C(OP(O)(O)=O)C(OC(=O)CC(O)CCCCCCCCCCC)C2NC(=O)CC(O)CCCCCCCCCCC)C(O)C1OC(=O)CC(O)CCCCCCCCCCC",3.66,1.47,{"v":0,"d":"0.00"},3.65,76,0,2,0.012,2037.03,24,39,null,-3.7,{"v":-3.9,"d":"-3.90"},{"$nulls":4},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":2.4,"d":"2.40"},{"v":3.1,"d":"3.10"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},{"v":12.3,"d":"12.30"},{"v":13.9,"d":"13.90"},{"v":-2.96,"d":"-2.960"},{"v":-7.03,"d":"-7.030"},-8.927,0]
[40942,2037.11328,"C95H168N4O42","Ganglioside GT2 (d18:0/23:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12031",{"$nulls":4},"NQKAPANTZYMMJG-JKNXPPOTSA-N","CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",2.39,-0.03,{"v":0,"d":"0.00"},2.41,70,0,0,0.013,2037.11,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-5.59,"d":"-5.590"},{"v":-8.09,"d":"-8.090"},-8.193,0]
[40943,2042.97839,"C90H154N4O47","Ganglioside GT1b (d18:1/12:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11977",{"$nulls":4},"ACCBJOPUSBTZKZ-XKNNDQPFSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC",-4.47,-6.78,{"v":0,"d":"0.00"},2.37,61,0,0,0.014,2042.98,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-12.35,"d":"-12.350"},{"v":-14.95,"d":"-14.950"},{"v":-15.06,"d":"-15.060"},0]
[40944,2042.97839,"C90H154N4O47","Ganglioside GT1c (d18:1/12:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12007",{"$nulls":4},"FVJJFMIANVFLIU-ZQUVQEDXSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC",-4.47,-6.89,{"v":0,"d":"0.00"},2.41,61,0,0,0.014,2042.98,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-12.45,"d":"-12.450"},{"v":-14.96,"d":"-14.960"},{"v":-15.06,"d":"-15.060"},0]
[40945,2044.99402,"C90H156N4O47","Ganglioside GT1b (d18:0/12:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11962",{"$nulls":4},"KVAWQOQNWXVEJE-RWNAXQEVSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC",-4.27,-6.57,{"v":0,"d":"0.00"},2.37,62,0,0,0.014,2044.99,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-12.14,"d":"-12.140"},{"v":-14.74,"d":"-14.740"},-14.854,0]
[40946,2044.99402,"C90H156N4O47","Ganglioside GT1c (d18:0/12:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11992",{"$nulls":4},"BCOJXUFVPLLSEM-HGKPJSJHSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC",-4.27,-6.69,{"v":0,"d":"0.00"},2.41,62,0,0,0.014,2044.99,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-12.25,"d":"-12.250"},{"v":-14.75,"d":"-14.750"},-14.854,0]
[40947,2045.14098,"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",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCCNC(=O)CNC(=O)CNC(=O)CN)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(N)=O)C(O)=O",-0.36,0.37,{"v":1,"d":"1.00"},2.18,69,0,2,0.009,2045.14,19,26,null,7.8,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"$nulls":3},{"v":1.7,"d":"1.70"},{"v":3,"d":"3.00"},{"v":3.6,"d":"3.60"},{"v":12.9,"d":"12.90"},{"v":14,"d":"14.00"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},null,{"v":-2.83,"d":"-2.830"},{"v":-2.8,"d":"-2.800"},-2.396,0]
[40948,2047.09766,"C96H166N4O42","Ganglioside GT2 (d18:1/24:1(15Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12048",{"$nulls":4},"UOLRWXAEDHDFAY-WPXJORRJSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC",2.27,-0.15,{"v":0,"d":"0.00"},2.41,69,0,0,0.013,2047.1,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-5.71,"d":"-5.710"},{"v":-8.21,"d":"-8.210"},-8.317,0]
[40949,2049.11328,"C96H168N4O42","Ganglioside GT2 (d18:0/24:1(15Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12033",{"$nulls":4},"HJLJMZDNJZEHFU-XGQAVTQPSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC",2.48,0.06,{"v":0,"d":"0.00"},2.41,70,0,0,0.013,2049.11,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-5.5,"d":"-5.500"},{"v":-8.01,"d":"-8.010"},-8.111,0]
[40950,2049.11328,"C96H168N4O42","Ganglioside GT2 (d18:1/24:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12047",{"$nulls":4},"ROPTZEMBZSOFJO-NIJJYPASSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",2.63,0.21,{"v":0,"d":"0.00"},2.41,70,0,0,0.013,2049.11,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-5.35,"d":"-5.350"},{"v":-7.85,"d":"-7.850"},-7.955,0]
[40951,2051.12891,"C96H170N4O42","Ganglioside GT2 (d18:0/24:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12032",{"$nulls":4},"ZIHPECXGZKONJB-XAJUQGRYSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",2.84,0.42,{"v":0,"d":"0.00"},2.41,71,0,0,0.013,2051.13,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-5.14,"d":"-5.140"},{"v":-7.64,"d":"-7.640"},-7.749,0]
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[40961,2075.12891,"C98H170N4O42","Ganglioside GT2 (d18:1/26:1(17Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12051",{"$nulls":4},"SOOFOPKJHSXREC-KFDKOCHCSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC",3.16,0.74,{"v":0,"d":"0.00"},2.41,71,0,0,0.013,2075.13,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-4.82,"d":"-4.820"},{"v":-7.32,"d":"-7.320"},-7.427,0]
[40962,2077.14453,"C98H172N4O42","Ganglioside GT2 (d18:0/26:1(17Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12036",{"$nulls":4},"CXTLZMPDZVHUII-TVMDAYAPSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC",3.36,0.95,{"v":0,"d":"0.00"},2.41,72,0,0,0.013,2077.14,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-4.61,"d":"-4.610"},{"v":-7.12,"d":"-7.120"},-7.221,0]
[40963,2077.14453,"C98H172N4O42","Ganglioside GT2 (d18:1/26:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12050",{"$nulls":4},"TVRZXCILWOMSRO-DVGDKVEESA-N","CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",3.52,1.1,{"v":0,"d":"0.00"},2.41,72,0,0,0.013,2077.14,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-4.46,"d":"-4.460"},{"v":-6.96,"d":"-6.960"},-7.065,0]
[40964,2079.16016,"C98H174N4O42","Ganglioside GT2 (d18:0/26:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12035",{"$nulls":4},"SAHZQJAHPRCGKV-OPGDSLMSSA-N","CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",3.73,1.31,{"v":0,"d":"0.00"},2.41,73,0,0,0.013,2079.16,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-4.25,"d":"-4.250"},{"v":-6.75,"d":"-6.750"},-6.859,0]
[40965,2081.18458,"C100H182N2O38P2","KDO2-(palmitoleoyl)-lipid IVA",null,6,null,null,"Metacyc",{"$nulls":5},"KDO2-PALMITOLEOYL-LIPID-IVA",{"$nulls":3},"GUGOELZTMNFFOJ-MHGVWHNGSA-H","CCCCCCCCCCCC(O)CC(=O)NC1C(OP(O)(O)=O)OC(COC2OC(COC3(CC(OC4(CC(O)C(O)C(O4)C(O)CO)C(O)=O)C(O)C(O3)C(O)CO)C(O)=O)C(OP(O)(O)=O)C(OC(=O)CC(O)CCCCCCCCCCC)C2NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC)C(O)C1OC(=O)CC(O)CCCCCCCCCCC",12.4,10.53,{"v":0,"d":"0.00"},3.62,87,0,2,0.009,2081.18,19,33,null,-3.6,{"v":-3.6,"d":"-3.60"},{"$nulls":4},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},{"v":12.8,"d":"12.80"},{"v":13.4,"d":"13.40"},{"v":6.1,"d":"6.100"},{"v":1.94,"d":"1.940"},0.034,0]
[40966,2083.20023,"C100H184N2O38P2","KDO(2)-lipid IV(A) with palmitoleoyl",null,6,null,null,"Metacyc",{"$nulls":5},"CPD0-2265",{"$nulls":4},"CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC1C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)=O)C(O)C(O2)C(O)CO)C(O)=O)C(OP(O)(O)=O)C1OC(=O)CC(O)CCCCCCCCCCC",12.66,10.89,{"v":0,"d":"0.00"},3.62,88,0,2,0.009,2083.2,19,33,null,-3.6,{"v":-3.6,"d":"-3.60"},{"$nulls":4},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},{"v":12.8,"d":"12.80"},{"v":13.4,"d":"13.40"},{"v":6.46,"d":"6.460"},{"v":2.3,"d":"2.300"},0.396,0]
[40967,2083.20023,"C100H184N2O38P2","KDO2-lipid IVB",null,6,null,null,"Metacyc",{"$nulls":5},"CPD-3861",{"$nulls":3},"WEHGITRIUDENCL-UHFFFAOYSA-H","CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC1C(OP(O)(O)=O)OC(COC2OC(COC3(CC(O)C(OC4(CC(O)C(O)C(O4)C(O)CO)C(O)=O)C(O3)C(O)CO)C(O)=O)C(OP(O)(O)=O)C(OC(=O)CC(O)CCCCCCCCCCC)C2NC(=O)CC(O)CCCCCCCCCCC)C(O)C1OC(=O)CC(O)CCCCCCCCCCC",12.66,10.91,{"v":0,"d":"0.00"},3.61,88,0,2,0.009,2083.2,19,33,null,-3.6,{"v":-3.6,"d":"-3.60"},{"$nulls":4},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},{"v":12.8,"d":"12.80"},{"v":13.4,"d":"13.40"},{"v":6.49,"d":"6.490"},{"v":2.31,"d":"2.310"},0.396,0]
[40968,2099.04102,"C94H162N4O47","Ganglioside GT1b (d18:1/16:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11979",{"$nulls":4},"KHAIKXXVGYNNAC-KXQHUFPQSA-N","CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",-2.7,-5,{"v":0,"d":"0.00"},2.37,65,0,0,0.014,2099.04,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-10.57,"d":"-10.570"},{"v":-13.17,"d":"-13.170"},-13.282,0]
[40969,2099.04102,"C94H162N4O47","Ganglioside GT1c (d18:1/16:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12009",{"$nulls":4},"MSKGBSJDJGTXOM-YDSTVFRNSA-N","CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",-2.7,-5.11,{"v":0,"d":"0.00"},2.41,65,0,0,0.014,2099.04,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-10.68,"d":"-10.680"},{"v":-13.18,"d":"-13.180"},-13.282,0]
[40970,2101.05664,"C94H164N4O47","Ganglioside GT1b (d18:0/16:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11964",{"$nulls":4},"CAUMPXVYVMAYRQ-AWKZXDPKSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC",-2.49,-4.79,{"v":0,"d":"0.00"},2.37,66,0,0,0.014,2101.06,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-10.36,"d":"-10.360"},{"v":-12.96,"d":"-12.960"},-13.076,0]
[40971,2101.05664,"C94H164N4O47","Ganglioside GT1c (d18:0/16:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11994",{"$nulls":4},"HHILOZWIFXVQCA-QQXUBARGSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC",-2.49,-4.91,{"v":0,"d":"0.00"},2.41,66,0,0,0.014,2101.06,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-10.47,"d":"-10.470"},{"v":-12.97,"d":"-12.970"},-13.076,0]
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[40984,2129.08789,"C96H168N4O47","Ganglioside GT1c (d18:0/18:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11995",{"$nulls":4},"JVGHFHUVVURMAY-MHSRRGGYSA-N","CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",-1.6,-4.02,{"v":0,"d":"0.00"},2.41,68,0,0,0.014,2129.09,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-9.58,"d":"-9.580"},{"v":-12.08,"d":"-12.080"},-12.187,0]
[40985,2141.07676,"C103H166N6O37P2","(enterobacterial common antigen)x2 undecaprenyl-diphosphate",null,6,null,null,"Metacyc",{"$nulls":5},"CPD0-2135",{"$nulls":4},"CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)COP(O)(=O)OP(O)(=O)OC1OC(CO)C(OC2OC(C(OC3OC(C)C(NC(C)=O)C(OC4OC(CO)C(OC5OC(C(OC6OC(C)C(NC(C)=O)C(O)C6O)C(O)C5NC(C)=O)C(O)=O)C(O)C4NC(C)=O)C3O)C(O)C2NC(C)=O)C(O)=O)C(O)C1NC(C)=O",3.96,4.09,{"v":0,"d":"0.00"},2.75,57,0,2,0.009,2141.08,19,34,null,-3.9,{"v":-3.9,"d":"-3.90"},{"$nulls":4},{"v":1.7,"d":"1.70"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":3.8,"d":"3.80"},{"v":12.1,"d":"12.10"},{"v":12.7,"d":"12.70"},{"v":19.1,"d":"19.10"},{"v":19.7,"d":"19.70"},{"v":-1.62,"d":"-1.620"},{"v":-4.55,"d":"-4.550"},-4.794,0]
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[40988,2157.11914,"C98H172N4O47","Ganglioside GT1b (d18:0/20:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11968",{"$nulls":4},"SDFCIPGOAFIMPG-VLTFPFDUSA-N","CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",-0.71,-3.02,{"v":0,"d":"0.00"},2.37,70,0,0,0.013,2157.12,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-8.59,"d":"-8.590"},{"v":-11.19,"d":"-11.190"},-11.298,0]
[40989,2157.11914,"C98H172N4O47","Ganglioside GT1c (d18:0/20:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11998",{"$nulls":4},"BYTSAXURWGSJRZ-LKTNDZCISA-N","CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",-0.71,-3.13,{"v":0,"d":"0.00"},2.41,70,0,0,0.013,2157.12,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-8.69,"d":"-8.690"},{"v":-11.19,"d":"-11.190"},-11.298,0]
[40990,2159.18391,"C104H172N14O30P2","Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-isoglutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine",null,6.5,"TBR","Glycan Biosynthesis and Metabolism","KEGG","Peptidoglycan biosynthesis","map00550","C05895",{"$nulls":6},"CXIOLGPNCLFPPI-SUNKJSOLSA-N","CC(C(=O)NC(CCC(=O)NC(CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)NC(C)C(=O)NC(C)C(=O)O)C(=O)N)NC(=O)C(C)OC1C(C(OC(C1OC2C(C(C(C(O2)CO)O)O)NC(=O)C)CO)OP(=O)(O)OP(=O)(O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)NC(=O)C",0.17,-1.84,{"v":1,"d":"1.00"},2.18,73,0,2,{"v":0.01,"d":"0.010"},2159.183903,21,28,null,7.838974703,-3.517894924,-3.634043346,{"$nulls":3},1.704749559,2.97896119,3.619154305,12.87654484,13.95184768,14.43785605,14.93400528,null,-5.042,-5.012,-4.607,0,null,null,"TBR"]
[40991,2159.18391,"C104H172N14O30P2","Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine",{"$nulls":3},"Glycan Biosynthesis and Metabolism","KEGG","Peptidoglycan biosynthesis","map00550","C05891",{"$nulls":37},0]
[40992,2159.18391,"C104H172N14O30P2","N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12297",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(N)=O)C(O)=O",-2.51,-1.84,{"v":1,"d":"1.00"},2.18,73,0,2,{"v":0.01,"d":"0.010"},2159.18,21,28,null,7.8,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"$nulls":3},{"v":1.7,"d":"1.70"},{"v":3,"d":"3.00"},{"v":3.6,"d":"3.60"},{"v":12.9,"d":"12.90"},{"v":14,"d":"14.00"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},null,{"v":-5.04,"d":"-5.040"},{"v":-5.01,"d":"-5.010"},-4.607,0]
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[41005,2199.16626,"C101H178N4O47","Ganglioside GT1c (d18:0/23:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12001",{"$nulls":4},"CUSMRVXVPFOPPC-YNGQHZKQSA-N","CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",0.62,-1.8,{"v":0,"d":"0.00"},2.41,73,0,0,0.013,2199.17,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-7.36,"d":"-7.360"},{"v":-9.86,"d":"-9.860"},-9.964,0]
[41006,2203.17374,"C105H172N14O32P2","Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-(glycyl)5-D-alanyl-D- alanine",{"$nulls":3},"Glycan Biosynthesis and Metabolism","KEGG","Peptidoglycan biosynthesis","map00550","C05900",{"$nulls":37},0]
[41007,2209.15039,"C102H176N4O47","Ganglioside GT1b (d18:1/24:1(15Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11988",{"$nulls":4},"CPOIWIZYTKOAQA-BESYSKKZSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC",0.5,-1.81,{"v":0,"d":"0.00"},2.37,72,0,0,0.013,2209.15,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-7.37,"d":"-7.370"},{"v":-9.98,"d":"-9.980"},-10.087,0]
[41008,2209.15039,"C102H176N4O47","Ganglioside GT1c (d18:1/24:1(15Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12018",{"$nulls":4},"LWUIKSGTHLJGQX-OHGDQUHKSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC",0.5,-1.92,{"v":0,"d":"0.00"},2.41,72,0,0,0.013,2209.15,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-7.48,"d":"-7.480"},{"v":-9.98,"d":"-9.980"},-10.088,0]
[41009,2211.16626,"C102H178N4O47","Ganglioside GT1b (d18:0/24:1(15Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11973",{"$nulls":4},"RCCVWQHFEBKVDQ-UMVIONLXSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC",0.7,-1.6,{"v":0,"d":"0.00"},2.37,73,0,0,0.013,2211.17,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-7.17,"d":"-7.170"},{"v":-9.77,"d":"-9.770"},-9.881,0]
[41010,2211.16626,"C102H178N4O47","Ganglioside GT1b (d18:1/24:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11987",{"$nulls":4},"GMOZRMZVTWWELV-RKBWIHCYSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",0.86,-1.44,{"v":0,"d":"0.00"},2.37,73,0,0,0.013,2211.17,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-7.01,"d":"-7.010"},{"v":-9.61,"d":"-9.610"},-9.725,0]
[41011,2211.16626,"C102H178N4O47","Ganglioside GT1c (d18:0/24:1(15Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12003",{"$nulls":4},"FMTAOWPZEPQGCG-ZDKNWTAISA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC",0.7,-1.71,{"v":0,"d":"0.00"},2.41,73,0,0,0.013,2211.17,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-7.27,"d":"-7.270"},{"v":-9.78,"d":"-9.780"},-9.882,0]
[41012,2211.16626,"C102H178N4O47","Ganglioside GT1c (d18:1/24:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12017",{"$nulls":4},"IAWNZHMRBJMGSX-ZOAAOFDGSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",0.86,-1.56,{"v":0,"d":"0.00"},2.41,73,0,0,0.013,2211.17,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-7.12,"d":"-7.120"},{"v":-9.62,"d":"-9.620"},-9.726,0]
[41013,2213.18189,"C102H180N4O47","Ganglioside GT1b (d18:0/24:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11972",{"$nulls":4},"RXWJTMZFFSEFGQ-COOPMRMFSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",1.07,-1.24,{"v":0,"d":"0.00"},2.37,74,0,0,0.013,2213.18,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-6.81,"d":"-6.810"},{"v":-9.41,"d":"-9.410"},-9.519,0]
[41014,2213.18189,"C102H180N4O47","Ganglioside GT1c (d18:0/24:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12002",{"$nulls":4},"NEYDRJMRZKGFMA-QELNAKMKSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",1.07,-1.35,{"v":0,"d":"0.00"},2.41,74,0,0,0.013,2213.18,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-6.91,"d":"-6.910"},{"v":-9.41,"d":"-9.410"},{"v":-9.52,"d":"-9.520"},0]
[41015,2222.78296,"C84H138N6O62","Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)Man(1->3)Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)Man(1->6)Man(1->4)GlcNAc(1->4)GlcNAc",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB06625",{"$nulls":4},"RDUPXSKIKTZZLY-FKVHUISKSA-N",{"$nulls":30},0]
[41016,2225.18189,"C103H180N4O47","Ganglioside GT1b (d18:1/25:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11989",{"$nulls":4},"LOSZEGAFXPCEHI-OWOAWMPGSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",1.31,-1,{"v":0,"d":"0.00"},2.37,74,0,0,0.013,2225.18,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-6.57,"d":"-6.570"},{"v":-9.17,"d":"-9.170"},-9.281,0]
[41017,2225.18189,"C103H180N4O47","Ganglioside GT1c (d18:1/25:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12019",{"$nulls":4},"MVVASPSUGQOULR-RYWQWFQNSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",1.31,-1.11,{"v":0,"d":"0.00"},2.41,74,0,0,0.013,2225.18,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-6.67,"d":"-6.670"},{"v":-9.18,"d":"-9.180"},-9.281,0]
[41018,2227.19751,"C103H182N4O47","Ganglioside GT1b (d18:0/25:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11974",{"$nulls":4},"DVUKLBZZEFOHTI-PPOXVLJDSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",1.51,-0.79,{"v":0,"d":"0.00"},2.37,75,0,0,0.013,2227.2,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-6.36,"d":"-6.360"},{"v":-8.96,"d":"-8.960"},-9.075,0]
[41019,2227.19751,"C103H182N4O47","Ganglioside GT1c (d18:0/25:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12004",{"$nulls":4},"OUFDDAGCYLYPKD-YYDRNDETSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",1.51,-0.91,{"v":0,"d":"0.00"},2.41,75,0,0,0.013,2227.2,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-6.47,"d":"-6.470"},{"v":-8.97,"d":"-8.970"},-9.075,0]
[41020,2237.18189,"C104H180N4O47","Ganglioside GT1b (d18:1/26:1(17Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11991",{"$nulls":4},"FWSLPIRUQOOPBO-FQLLHZBDSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC",1.39,-0.92,{"v":0,"d":"0.00"},2.37,74,0,0,0.013,2237.18,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-6.49,"d":"-6.490"},{"v":-9.09,"d":"-9.090"},-9.198,0]
[41021,2237.18189,"C104H180N4O47","Ganglioside GT1c (d18:1/26:1(17Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12021",{"$nulls":4},"VOYOERBQVMMBLE-JHIHPOKJSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC",1.39,-1.03,{"v":0,"d":"0.00"},2.41,74,0,0,0.013,2237.18,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-6.59,"d":"-6.590"},{"v":-9.09,"d":"-9.090"},-9.198,0]
[41022,2237.33601,"C110H202N2O39P2","Di[3-deoxy-D-manno-octulosonyl]-lipid A",null,6,"TBR","Glycan Biosynthesis and Metabolism","KEGG_Metacyc","Lipopolysaccharide biosynthesis","map00540","C06026",null,null,"KDO2-LIPID-A",null,4476,null,"DIXUKJUHGLIZGU-ZKUMOPDFSA-N","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)=O)C(O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",21,15.14,{"v":0,"d":"0.00"},3.62,98,0,2,0.008,2237.34,18,33,null,-3.6,{"v":-3.6,"d":"-3.60"},{"$nulls":4},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},{"v":12.8,"d":"12.80"},{"v":13.4,"d":"13.40"},{"v":10.72,"d":"10.720"},{"v":6.56,"d":"6.560"},4.649,0,null,null,"TBR",{"$nulls":5},"Ecocyc"]
[41023,2237.33601,"C110H202N2O39P2","[SL] Kdo2-lipid A",null,6,null,"Lipids: Saccharolipids","Lipidmaps","Acylaminosugar glycans",null,null,"LMSL02000001",{"$nulls":3},27963,null,"DIXUKJUHGLIZGU-RBBLMZRZSA-N",{"$nulls":30},0]
[41024,2239.19751,"C104H182N4O47","Ganglioside GT1b (d18:0/26:1(17Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11976",{"$nulls":4},"PAFLFFXYQZIXGP-JLUASTOASA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC",1.59,-0.71,{"v":0,"d":"0.00"},2.37,75,0,0,0.013,2239.2,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-6.28,"d":"-6.280"},{"v":-8.88,"d":"-8.880"},-8.992,0]
[41025,2239.19751,"C104H182N4O47","Ganglioside GT1b (d18:1/26:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11990",{"$nulls":4},"JQTGOYSMVTZWOO-HAIQAUEDSA-N","CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",1.75,-0.56,{"v":0,"d":"0.00"},2.37,75,0,0,0.013,2239.2,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-6.12,"d":"-6.120"},{"v":-8.72,"d":"-8.720"},-8.836,0]
[41026,2239.19751,"C104H182N4O47","Ganglioside GT1c (d18:0/26:1(17Z))",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12006",{"$nulls":4},"KEYCKIGVOLAROR-RPHGXXEFSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC",1.59,-0.82,{"v":0,"d":"0.00"},2.41,75,0,0,0.013,2239.2,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-6.39,"d":"-6.390"},{"v":-8.89,"d":"-8.890"},-8.992,0]
[41027,2239.19751,"C104H182N4O47","Ganglioside GT1c (d18:1/26:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12020",{"$nulls":4},"HDNXAPIIVMAATF-JSBKFMPVSA-N","CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",1.75,-0.67,{"v":0,"d":"0.00"},2.41,75,0,0,0.013,2239.2,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-6.23,"d":"-6.230"},{"v":-8.73,"d":"-8.730"},-8.836,0]
[41028,2241.21314,"C104H184N4O47","Ganglioside GT1b (d18:0/26:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11975",{"$nulls":4},"FXUXPQMJHIBGHT-RUYNZECFSA-N","CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",1.96,-0.35,{"v":0,"d":"0.00"},2.37,76,0,0,0.013,2241.21,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-5.92,"d":"-5.920"},{"v":-8.52,"d":"-8.520"},{"v":-8.63,"d":"-8.630"},0]
[41029,2241.21314,"C104H184N4O47","Ganglioside GT1c (d18:0/26:0)",null,6,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12005",{"$nulls":4},"GZLMBIJQZKTHPV-OTCHOCBWSA-N","CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",1.96,-0.46,{"v":0,"d":"0.00"},2.41,76,0,0,0.013,2241.21,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-6.02,"d":"-6.020"},{"v":-8.53,"d":"-8.530"},{"v":-8.63,"d":"-8.630"},0]
[41030,2285.08717,"C100H178N2O51P2","&alpha;-KDO-(2->8)-[&alpha;-KDO-(2->4)]-&alpha;-KDO-(2->4)-&alpha;-KDO-(2->6)-lipid IVA",null,6,null,null,"Metacyc",{"$nulls":5},"CPD-12285",{"$nulls":4},"CCCCCCCCCCCC(O)CC(=O)NC1C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(OC4(CC(O)C(O)C(O4)C(O)CO)C(O)=O)C(O)C(O3)C(O)COC3(CC(O)C(O)C(O3)C(O)CO)C(O)=O)C(O)=O)C(O)C(O2)C(O)CO)C(O)=O)C(OP(O)(O)=O)C1OC(=O)CC(O)CCCCCCCCCCC",3.44,-0.78,{"v":0,"d":"0.00"},5.22,82,0,2,0.012,2285.09,28,47,{"$nulls":7},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":2.1,"d":"2.10"},{"v":2.6,"d":"2.60"},{"v":2.9,"d":"2.90"},{"v":3.4,"d":"3.40"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},{"v":-8.91,"d":"-8.910"},{"v":-14.58,"d":"-14.580"},{"v":-16.55,"d":"-16.550"},0]
[41031,2291.38295,"C114H208N2O39P2","KDO2-lipid A, cold adapted",null,6,null,null,"Metacyc",{"$nulls":5},"KDO2-LIPID-IVA-COLD",{"$nulls":3},"YMYMIWUIGJUAIZ-LSPGFKFTSA-H","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)=O)C(O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",17.82,16.56,{"v":0,"d":"0.00"},3.62,101,0,2,0.008,2291.38,18,33,null,-3.6,{"v":-3.6,"d":"-3.60"},{"$nulls":4},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},{"v":12.8,"d":"12.80"},{"v":13.4,"d":"13.40"},{"v":12.13,"d":"12.130"},{"v":7.97,"d":"7.970"},6.066,0]
[41032,2303.27368,"C70H97N5O71S5","Chondroitin4-sulfate",{"$nulls":4},"KEGG_HMDB","Glycosaminoglycan degradation","map00531","C00634",null,"HMDB00652",{"$nulls":4},"PNOCSDIJELBTOO-BHQNPOKRSA-D",{"$nulls":30},0]
[41033,2323.33057,"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","CC(CCOP(O)(=O)OP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C",13.98,11.8,{"v":0,"d":"0.00"},1.66,71,0,2,0.009,2323.33,21,34,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":1.7,"d":"1.70"},{"v":3.2,"d":"3.20"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13.1,"d":"13.10"},{"v":13.7,"d":"13.70"},{"v":14.2,"d":"14.20"},{"v":9.56,"d":"9.560"},{"v":9.23,"d":"9.230"},9.223,0,null,null,"Trypanocyc","Pbcyc","PfApicyc","Leishcyc",null,"Humancyc"]
[41034,2334.07373,"C101H171N5O55","Ganglioside GQ1c (d18:1/12:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11947",{"$nulls":4},"ZGPDFGRHCXLZIF-VMHGIPKVSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC",-6.88,-10.02,{"v":0,"d":"0.00"},3.15,68,0,0,0.015,2334.07,34,55,null,-3.7,{"v":-3.9,"d":"-3.90"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-17.44,"d":"-17.440"},{"v":-20.85,"d":"-20.850"},-20.991,0]
[41035,2336.08936,"C101H173N5O55","Ganglioside GQ1c (d18:0/12:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11932",{"$nulls":4},"PRXZEZLIUMABNY-MTPISVLLSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC",-6.67,-9.81,{"v":0,"d":"0.00"},3.15,69,0,0,0.015,2336.09,34,55,null,-3.7,{"v":-3.9,"d":"-3.90"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-17.23,"d":"-17.230"},{"v":-20.64,"d":"-20.640"},-20.785,0]
[41036,2360.34453,"C112H208N3O42P3","phosphoethanolamine-Kdo2-lipid A",null,6.5,null,null,"Metacyc",{"$nulls":5},"CPD-11653",{"$nulls":4},"CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(CO)OP(O)(=O)OCCN)C(O)=O)C(O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",15.45,17.65,{"v":1,"d":"1.00"},4.73,103,0,3,0.008,2360.34,19,35,null,7.8,{"$nulls":5},{"v":0.6,"d":"0.60"},{"v":1.2,"d":"1.20"},{"v":1.8,"d":"1.80"},{"v":2.3,"d":"2.30"},{"v":2.9,"d":"2.90"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},null,{"v":13.94,"d":"13.940"},{"v":10.4,"d":"10.400"},6.109,0]
[41037,2362.10498,"C103H175N5O55","Ganglioside GQ1c (d18:1/14:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11948",{"$nulls":4},"PUCYGCLZNTWDHA-JSVSWJNXSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC",-5.99,-9.13,{"v":0,"d":"0.00"},3.15,70,0,0,0.014,2362.11,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-16.55,"d":"-16.550"},{"v":-19.96,"d":"-19.960"},-20.102,0]
[41038,2364.12061,"C103H177N5O55","Ganglioside GQ1c (d18:0/14:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11933",{"$nulls":4},"BIHZHBDPQQPHIM-IJTFOAQWSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC",-5.78,-8.92,{"v":0,"d":"0.00"},3.15,71,0,0,0.014,2364.12,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-16.34,"d":"-16.340"},{"v":-19.75,"d":"-19.750"},-19.896,0]
[41039,2390.13648,"C105H179N5O55","Ganglioside GQ1c (d18:1/16:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11949",{"$nulls":4},"FDXGDZUSPYPDEG-VPQBDDDGSA-N","CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",-5.1,-8.24,{"v":0,"d":"0.00"},3.15,72,0,0,0.014,2390.14,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-15.66,"d":"-15.660"},{"v":-19.07,"d":"-19.070"},-19.213,0]
[41040,{"v":2392.1521,"d":"2392.15210"},"C105H181N5O55","Ganglioside GQ1c (d18:0/16:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11934",{"$nulls":4},"JGBVSNZOIAPDIV-IZZPKBJDSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC",-4.89,-8.03,{"v":0,"d":"0.00"},3.15,73,0,0,0.014,2392.15,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-15.46,"d":"-15.460"},{"v":-18.86,"d":"-18.860"},-19.007,0]
[41041,{"v":2416.1521,"d":"2416.15210"},"C107H181N5O55","Ganglioside GQ1c (d18:1/18:1(11Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11951",{"$nulls":4},"OIQDHZKSBJYFLC-XILXVHDLSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCC=CCCCCCC",-4.57,-7.71,{"v":0,"d":"0.00"},3.15,73,0,0,0.014,2416.15,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-15.13,"d":"-15.130"},{"v":-18.54,"d":"-18.540"},-18.686,0]
[41042,{"v":2416.1521,"d":"2416.15210"},"C107H181N5O55","Ganglioside GQ1c (d18:1/18:1(9Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11952",{"$nulls":4},"GEPUWRLCEOWUON-UCMLJJANSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCC=CCCCCCCCC",-4.57,-7.71,{"v":0,"d":"0.00"},3.15,73,0,0,0.014,2416.15,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-15.13,"d":"-15.130"},{"v":-18.54,"d":"-18.540"},-18.686,0]
[41043,2418.16773,"C107H183N5O55","Ganglioside GQ1c (d18:0/18:1(11Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11936",{"$nulls":4},"FEAPIPLPPXHHLD-GYONARKISA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCC=CCCCCCC",-4.36,-7.51,{"v":0,"d":"0.00"},3.15,74,0,0,0.014,2418.17,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-14.93,"d":"-14.930"},{"v":-18.33,"d":"-18.330"},{"v":-18.48,"d":"-18.480"},0]
[41044,2418.16773,"C107H183N5O55","Ganglioside GQ1c (d18:0/18:1(9Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11937",{"$nulls":4},"JJBYYLTXFGMHOK-NJMTUCJSSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCC=CCCCCCCCC",-4.36,-7.51,{"v":0,"d":"0.00"},3.15,74,0,0,0.014,2418.17,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-14.93,"d":"-14.930"},{"v":-18.33,"d":"-18.330"},{"v":-18.48,"d":"-18.480"},0]
[41045,2418.16773,"C107H183N5O55","Ganglioside GQ1c (d18:1/18:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11950",{"$nulls":4},"BITZGAGOHCTQMK-KNSFWQNXSA-N","CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",-4.21,-7.35,{"v":0,"d":"0.00"},3.15,74,0,0,0.014,2418.17,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-14.77,"d":"-14.770"},{"v":-18.18,"d":"-18.180"},-18.324,0]
[41046,2420.18335,"C107H185N5O55","Ganglioside GQ1c (d18:0/18:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11935",{"$nulls":4},"SZMGIWUOPZPSQP-VFOFNJQWSA-N","CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",-4,-7.15,{"v":0,"d":"0.00"},3.15,75,0,0,0.014,2420.18,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-14.57,"d":"-14.570"},{"v":-17.97,"d":"-17.970"},-18.118,0]
[41047,2431.41504,"C117H216N2O45P2","heptosyl-KDO2-lipid A",null,6,null,null,"Metacyc","superpathway of lipopolysaccharide biosynthesis __ Lipid A-core biosynthesis",{"$nulls":4},"CPD0-929",{"$nulls":3},"QIMAILQIFJFDOU-QSECYARKSA-I","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)O)C(OC3OC(C(O)CO)C(O)C(O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",12.76,12.65,{"v":0,"d":"0.00"},2.85,102,0,2,0.009,2431.42,23,39,null,-3.9,{"v":-4.7,"d":"-4.70"},{"v":-4.7,"d":"-4.70"},{"$nulls":3},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":2.7,"d":"2.70"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},{"v":10.4,"d":"10.40"},{"v":12.1,"d":"12.10"},{"v":12.7,"d":"12.70"},{"v":10.07,"d":"10.070"},{"v":6.8,"d":"6.800"},4.923,0,{"$nulls":8},"Ecocyc"]
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[41069,2552.03506,"C119H154N21O40Cl","Ramoplanin A2",{"$nulls":4},"KEGG",null,null,"C12008",{"$nulls":3},"81988-88-7",null,null,"KGZHFKDNSAEOJX-WIFQYKSHSA-N",{"$nulls":30},0]
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[41071,2647.43628,"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",{"$nulls":30},0,null,null,"Trypanocyc","Pbcyc","PfApicyc","Leishcyc",null,"Humancyc"]
[41072,2681.24446,"C123H202N2O57P2","(O16 antigen)x2 undecaprenyl diphosphate",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2268",{"$nulls":4},"CC1OC(OC2C(O)C(COC3OC(CO)C(O)C(O)C3O)OC(OC3C(OCC4OC(OC5C(O)C(C)OC(OC6C(O)C(COC7OC(CO)C(O)C(O)C7O)OC(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C6NC(C)=O)C5OC(C)=O)C(O)C(O)C4O)OC(C(O)CO)C3O)C2NC(C)=O)C(OC(C)=O)C(OC2OC(COC3OC(C(O)CO)C(O)C3O)C(O)C(O)C2O)C1O",-3.59,-0.88,{"v":0,"d":"0.00"},1.67,71,0,2,0.011,2681.24,29,52,null,-3.7,{"v":-3.9,"d":"-3.90"},{"v":-3.9,"d":"-3.90"},{"v":-3.9,"d":"-3.90"},{"v":-3.9,"d":"-3.90"},null,{"v":1.7,"d":"1.70"},{"v":3.2,"d":"3.20"},{"v":11.7,"d":"11.70"},{"v":12,"d":"12.00"},{"v":12.3,"d":"12.30"},{"v":12.6,"d":"12.60"},{"v":12.9,"d":"12.90"},{"v":13.3,"d":"13.30"},{"v":-3.11,"d":"-3.110"},{"v":-3.43,"d":"-3.430"},-3.433,0]
[41073,{"v":2701.4291,"d":"2701.42910"},"C124H227N2O54P3","phospho-heptosyl-heptosyl-kdo2-lipidA",null,6,null,null,"Metacyc",{"$nulls":5},"CPD0-2240",{"$nulls":4},"CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)=O)C(OC3OC(C(O)CO)C(O)C(OC4OC(C(O)CO)C(OP(O)(O)=O)C(O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",10.58,7.94,{"v":0,"d":"0.00"},4.65,108,0,3,{"v":0.01,"d":"0.010"},2701.43,27,47,{"$nulls":7},{"v":0.4,"d":"0.40"},{"v":0.9,"d":"0.90"},{"v":1.4,"d":"1.40"},{"v":2.4,"d":"2.40"},{"v":3.1,"d":"3.10"},{"v":5.5,"d":"5.50"},{"v":6,"d":"6.00"},{"v":6.5,"d":"6.50"},{"v":3.18,"d":"3.180"},{"v":-2.2,"d":"-2.200"},-4.952,0]
[41074,2728.12333,"C111H173N21O58","three disacharide linked murein units (tetrapeptide crosslinked tetrapeptide (A2pm->D-ala) & tetrapeptide corsslinked tetrapeptide (A2pm->D-ala)) (middle of chain)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2288",{"$nulls":4},"CC(NC(=O)C1CCCC(NC(=O)C(C)NC(=O)C2CCCC(NC(=O)C(C)NC(=O)C(CCCC(N)C(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(C)OC3C(NC(C)=O)C(OC(CO)C3OC3OC(CO)C(O)C(O)C3NC(C)=O)OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC=C(NC(C)=O)C6OC(C)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(=O)N1)C(NC(C)=O)C5O)C(NC(C)=O)C4OC(C)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(=O)N2)C(NC(C)=O)C3O)C(O)=O)C(O)=O)C(O)=O",-25.03,-23.56,{"v":1,"d":"1.00"},3.14,33,0,0,0.014,2728.12,38,59,null,9.5,{"$nulls":5},{"v":1.8,"d":"1.80"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":3.7,"d":"3.70"},{"v":4,"d":"4.00"},{"v":4.3,"d":"4.30"},{"v":4.6,"d":"4.60"},null,{"v":-32.55,"d":"-32.550"},{"v":-41.93,"d":"-41.930"},-43.706,0]
[41075,{"v":2746.1339,"d":"2746.13390"},"C111H175N21O59","three disacharide linked murein units (tetrapeptide crosslinked tetrapeptide (A2pm->D-ala), one uncrosslinked tetrapaptide) (middle of chain)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2266",{"$nulls":4},"CC(NC(=O)C(CCCC(N)C(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OC2C(CO)OC(OC3C(CO)OC4OC5C(CO)OC(OC6C(CO)OC=C(NC(C)=O)C6OC(C)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(=O)NC(CCCC(NC(=O)C(C)NC(=O)C(CCCC(N)C(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(C)OC3C4NC(C)=O)C(O)=O)C(=O)NC(C)C(O)=O)C(NC(C)=O)C5O)C(NC(C)=O)C2O)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(O)=O",-22.47,-21.46,{"v":0,"d":"0.00"},2.85,52,0,0,0.014,2746.13,39,61,{"$nulls":7},{"v":2.9,"d":"2.90"},{"v":3.3,"d":"3.30"},{"v":3.5,"d":"3.50"},{"v":3.8,"d":"3.80"},{"v":4,"d":"4.00"},{"v":4.2,"d":"4.20"},{"v":4.4,"d":"4.40"},{"v":4.8,"d":"4.80"},{"v":-33.37,"d":"-33.370"},{"v":-46,"d":"-46.000"},-48.282,0]
[41076,2748.29923,"C127H203N9O52P2","(enterobacterial common antigen)x3 undecaprenyl-diphosphate",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2139",{"$nulls":4},"CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)COP(O)(=O)OP(O)(=O)OC1OC(CO)C(OC2OC(C(OC3OC(C)C(NC(C)=O)C(OC4OC(CO)C(OC5OC(C(OC6OC(C)C(NC(C)=O)C(OC7OC(CO)C(OC8OC(C(OC9OC(C)C(NC(C)=O)C(O)C9O)C(O)C8NC(C)=O)C(O)=O)C(O)C7NC(C)=O)C6O)C(O)C5NC(C)=O)C(O)=O)C(O)C4NC(C)=O)C3O)C(O)C2NC(C)=O)C(O)=O)C(O)C1NC(C)=O",-1.56,-1.1,{"v":0,"d":"0.00"},3.31,68,0,2,{"v":0.01,"d":"0.010"},2748.3,27,49,{"$nulls":7},{"v":1.7,"d":"1.70"},{"v":2.7,"d":"2.70"},{"v":3.1,"d":"3.10"},{"v":3.5,"d":"3.50"},{"v":3.9,"d":"3.90"},{"v":19,"d":"19.00"},{"v":19.4,"d":"19.40"},{"v":19.9,"d":"19.90"},{"v":-8.57,"d":"-8.570"},{"v":-12.77,"d":"-12.770"},{"v":-13.13,"d":"-13.130"},0]
[41077,2785.53125,"C130H238N2O56P2","glucosyl-heptosyl2-KDO2-lipid A",null,6,null,null,"Metacyc","superpathway of lipopolysaccharide biosynthesis __ Lipid A-core biosynthesis",{"$nulls":4},"CPD0-932",{"$nulls":3},"HDKHSFRFZFJRSI-MVTQOQRPSA-I","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)O)C(OC3OC(C(O)CO)C(O)C(OC4OC(C(O)CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",7.86,8.48,{"v":0,"d":"0.00"},2.85,109,0,2,0.011,2785.53,30,50,null,-4,{"v":-4.7,"d":"-4.70"},{"v":-4.7,"d":"-4.70"},{"$nulls":3},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":2.7,"d":"2.70"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},{"v":10.4,"d":"10.40"},{"v":12.1,"d":"12.10"},{"v":12.7,"d":"12.70"},{"v":5.9,"d":"5.900"},{"v":2.63,"d":"2.630"},0.751,0,{"$nulls":8},"Ecocyc"]
[41078,2799.16045,"C114H178N22O59","three disacharide linked murein units (pentapeptide crosslinked tetrapeptide (A2pm->D-ala) tetrapeptide corsslinked tetrapeptide (A2pm->D-ala)) (middle of chain)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2296",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C1CCCC(NC(=O)C(C)NC(=O)C2CCCC(NC(=O)C(C)NC(=O)C(CCCC(N)C(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(C)OC3C(NC(C)=O)C(OC(CO)C3OC3OC(CO)C(O)C(O)C3NC(C)=O)OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC=C(NC(C)=O)C6OC(C)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(=O)N1)C(NC(C)=O)C5O)C(NC(C)=O)C4OC(C)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(=O)N2)C(NC(C)=O)C3O)C(O)=O)C(O)=O)C(O)=O",-25.57,-24.11,{"v":1,"d":"1.00"},3.16,35,0,0,0.014,2799.16,39,60,null,9.5,{"$nulls":5},{"v":1.8,"d":"1.80"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":3.7,"d":"3.70"},{"v":4,"d":"4.00"},{"v":4.2,"d":"4.20"},{"v":4.6,"d":"4.60"},null,{"v":-33.12,"d":"-33.120"},{"v":-42.48,"d":"-42.480"},-44.243,0]
[41079,2809.48901,"C138H230N2O52P2","(Mannosyl)7-(N-acetylglucosaminyl)2-diphosphodolichol",null,6,"Trypanocyc",null,"Metacyc_HMDB","dolichyl-diphosphooligosaccharide biosynthesis",{"$nulls":3},"HMDB12123","CPD-5166",{"$nulls":3},"VNYRSEASZNQGSH-UDMAQEQJSA-N","CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)CCOP(O)(=O)OP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O",1.25,-0.92,{"v":0,"d":"0.00"},1.66,67,0,2,0.012,2497.21,30,49,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":1.7,"d":"1.70"},{"v":3.2,"d":"3.20"},{"v":11.7,"d":"11.70"},{"v":12.1,"d":"12.10"},{"v":12.4,"d":"12.40"},{"v":12.7,"d":"12.70"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":-3.17,"d":"-3.170"},{"v":-3.49,"d":"-3.490"},-3.499,0,null,null,"Trypanocyc","Pbcyc","PfApicyc","Leishcyc",null,"Humancyc"]
[41080,2812.68361,"C182H354O17","trehalose-cis-methoxy-di-mycolate",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD1G-852",{"$nulls":3},"RZQKBZRYWGQSEN-BNGQEBJNSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OC2OC(COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCC3CC3CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(O)C(O)C2O)C(O)C(O)C1O",56.03,64.13,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},166,0,0,0.003,2812.68,8,15,null,-2.9,{"v":-2.9,"d":"-2.90"},{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},null,{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":13,"d":"13.00"},{"v":13.5,"d":"13.50"},{"v":14.2,"d":"14.20"},{"v":14.6,"d":"14.60"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":64.13,"d":"64.130"},{"v":64.13,"d":"64.130"},64.131,0]
[41081,2836.68361,"C184H354O17","trehalose-cis-keto-di-mycolate",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD1G-854",{"$nulls":3},"JMEGKOQDFJPDPC-WRBGCHAJSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OC2OC(COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCC3CC3CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(O)C(O)C2O)C(O)C(O)C1O",57.79,65.39,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},168,0,0,0.003,2836.68,8,15,null,-2.9,{"v":-2.9,"d":"-2.90"},{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},null,{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":13,"d":"13.00"},{"v":13.5,"d":"13.50"},{"v":14.2,"d":"14.20"},{"v":14.6,"d":"14.60"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":65.39,"d":"65.390"},{"v":65.39,"d":"65.390"},65.394,0]
[41082,2840.71491,"C184H358O17","trehalose-trans-methoxy-di-mycolate",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD1G-853",{"$nulls":3},"ZYSAHCDSMVTKLN-OJVQPHEVSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OC2OC(COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCC3CC3C(C)CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(O)C(O)C2O)C(O)C(O)C1O",56.69,64.71,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},166,0,0,0.003,2840.71,8,15,null,-2.9,{"v":-2.9,"d":"-2.90"},{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},null,{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":13,"d":"13.00"},{"v":13.5,"d":"13.50"},{"v":14.2,"d":"14.20"},{"v":14.6,"d":"14.60"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":64.71,"d":"64.710"},{"v":64.71,"d":"64.710"},64.705,0]
[41083,2843.40643,"C130H212N16O49P2","a peptidoglycan dimer (mycobacteria)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12260",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCC(N)C(O)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OC2C(CO)OC(OC3C(CO)OC(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(NC(C)=O)C3OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCC(N)C(O)=O)C(=O)NC(C)C(=O)NC(C)C(O)=O)C(O)=O)C(NC(C)=O)C2O)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(O)=O)C(O)=O",-1.64,-2.25,{"v":0,"d":"0.00"},4.02,90,0,2,0.011,2843.41,31,48,{"$nulls":7},{"v":1.7,"d":"1.70"},{"v":2.8,"d":"2.80"},{"v":3.1,"d":"3.10"},{"v":3.4,"d":"3.40"},{"v":3.7,"d":"3.70"},{"v":3.9,"d":"3.90"},{"v":4.2,"d":"4.20"},{"v":4.6,"d":"4.60"},{"v":-13.83,"d":"-13.830"},{"v":-23.29,"d":"-23.290"},-24.721,0]
[41084,2844.75418,"C131H229N39O31","Melitten",{"$nulls":4},"KEGG",null,null,"C11198",{"$nulls":3},"20449-79-0",null,null,"VDXZNPDIRNWWCW-UHFFFAOYSA-N",{"$nulls":30},0]
[41085,2864.71491,"C186H358O17","trehalose-trans-keto-di-mycolate",null,5.5,null,null,"Metacyc",{"$nulls":5},"CPD1G-855",{"$nulls":3},"AGNTXTQVQGWABR-CVAONIELSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OC2OC(COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCC3CC3C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(O)C(O)C2O)C(O)C(O)C1O",58.45,65.97,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},168,0,0,0.003,2864.71,8,15,null,-2.9,{"v":-2.9,"d":"-2.90"},{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},null,{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":13,"d":"13.00"},{"v":13.5,"d":"13.50"},{"v":14.2,"d":"14.20"},{"v":14.6,"d":"14.60"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":65.97,"d":"65.970"},{"v":65.97,"d":"65.970"},65.968,0]
[41086,2865.49758,"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","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)O)C(OC3OC(C(O)CO)C(OP(O)(O)=O)C(OC4OC(C(O)CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",7.52,6.09,{"v":0,"d":"0.00"},3.86,111,0,3,0.011,2865.5,31,52,null,-4.7,{"$nulls":5},{"v":0.3,"d":"0.30"},{"v":0.8,"d":"0.80"},{"v":1.4,"d":"1.40"},{"v":2.8,"d":"2.80"},{"v":5.4,"d":"5.40"},{"v":5.9,"d":"5.90"},{"v":6.4,"d":"6.40"},{"v":10.7,"d":"10.70"},{"v":3.17,"d":"3.170"},{"v":-1.53,"d":"-1.530"},-4.073,0,{"$nulls":8},"Ecocyc"]
[41087,2893.49249,"C131H239N2O60P3","heptosyl-phospho-heptosyl-heptosyl-kdo2-lipidA",null,6,null,null,"Metacyc",{"$nulls":5},"CPD0-2238",{"$nulls":4},"CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)=O)C(OC3OC(C(O)CO)C(O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP(O)(O)=O)C(O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",7.79,5.54,{"v":0,"d":"0.00"},4.65,112,0,3,0.011,2893.49,31,53,{"$nulls":7},{"v":0.4,"d":"0.40"},{"v":0.9,"d":"0.90"},{"v":1.4,"d":"1.40"},{"v":2.4,"d":"2.40"},{"v":3.1,"d":"3.10"},{"v":5.5,"d":"5.50"},{"v":6,"d":"6.00"},{"v":6.5,"d":"6.50"},{"v":0.78,"d":"0.780"},{"v":-4.6,"d":"-4.600"},-7.353,0]
[41088,2907.53297,"C135H224N20O45P2","a peptidoglycan dimer (tetrapeptide)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12308",{"$nulls":4},"CC(NC(=O)C(CCCCNC(=O)CC(N)C(N)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OC2C(CO)OC(OC3C(CO)OC(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(NC(C)=O)C3OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(=O)CC(N)C(N)=O)C(=O)NC(C)C(O)=O)C(N)=O)C(NC(C)=O)C2O)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(N)=O)C(O)=O",-12.85,-9.81,{"v":2,"d":"2.00"},2.64,95,0,2,0.011,2907.53,31,44,null,7.7,{"v":7.1,"d":"7.10"},{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},null,null,{"v":1.7,"d":"1.70"},{"v":2.9,"d":"2.90"},{"v":3.4,"d":"3.40"},{"v":3.9,"d":"3.90"},{"v":12.9,"d":"12.90"},{"v":13.5,"d":"13.50"},null,null,{"v":-13.14,"d":"-13.140"},{"v":-13.12,"d":"-13.120"},-12.895,0]
[41089,2911.46903,"C135H220N16O49P2","a peptidoglycan dimer (meso-diaminopimelate containing)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12231",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCC(N)C(O)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OC2C(CO)OC(OC3C(CO)OC(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(NC(C)=O)C3OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCC(N)C(O)=O)C(=O)NC(C)C(=O)NC(C)C(O)=O)C(O)=O)C(NC(C)=O)C2O)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(O)=O)C(O)=O",-0.16,-0.59,{"v":0,"d":"0.00"},4.02,93,0,2,0.011,2911.47,31,48,{"$nulls":7},{"v":1.7,"d":"1.70"},{"v":2.8,"d":"2.80"},{"v":3.1,"d":"3.10"},{"v":3.4,"d":"3.40"},{"v":3.7,"d":"3.70"},{"v":3.9,"d":"3.90"},{"v":4.2,"d":"4.20"},{"v":4.6,"d":"4.60"},{"v":-12.17,"d":"-12.170"},{"v":-21.63,"d":"-21.630"},-23.061,0]
[41090,2931.58065,"C136H210N40O31S","Cosyntropin",{"$nulls":3},"Xenobiotics Drugs etc","KEGG",null,null,"C06926",{"$nulls":3},"16960-16-0",3901,null,"ZOEFCCMDUURGSE-CQVUSSRSSA-N",{"$nulls":30},0]
[41091,2971.54175,"C144H240N2O57P2","(Mannosyl)8-(N-acetylglucosaminyl)2-diphosphodolichol",null,null,"Trypanocyc",null,"Metacyc_HMDB","dolichyl-diphosphooligosaccharide biosynthesis",{"$nulls":3},"HMDB12124","CPD-5167",{"$nulls":3},"YRUUGXZUKTWFST-JNAUNXQKSA-N",{"$nulls":30},0,null,null,"Trypanocyc","Pbcyc","PfApicyc",null,null,"Humancyc"]
[41092,2973.45882,"C131H240N2O63P4","phospho-heptosyl-phospho-heptosyl-heptosyl-kdo2-lipidA",null,6,null,null,"Metacyc",{"$nulls":5},"CPD0-2239",{"$nulls":4},"CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)=O)C(OC3OC(C(O)CO)C(OP(O)(O)=O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP(O)(O)=O)C(O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",7.45,4.83,{"v":0,"d":"0.00"},4.01,114,0,4,0.011,2973.46,32,55,{"$nulls":7},{"v":0.2,"d":"0.20"},{"v":0.7,"d":"0.70"},{"v":1,"d":"1.00"},{"v":1.5,"d":"1.50"},{"v":5.2,"d":"5.20"},{"v":5.7,"d":"5.70"},{"v":6.1,"d":"6.10"},{"v":6.6,"d":"6.60"},{"v":3.43,"d":"3.430"},{"v":-1.79,"d":"-1.790"},-5.132,0]
[41093,{"v":2977.2558,"d":"2977.25580"},"C120H192N24O63","three linked disacharide pentapeptide murein units (uncrosslinked, middle of chain)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2213",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCC(N)C(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC=C(NC(C)=O)C5OC(C)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(=O)NC(CCCC(N)C(O)=O)C(=O)NC(C)C(=O)NC(C)C(O)=O)C(NC(C)=O)C4O)C(NC(C)=O)C3OC(C)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(=O)NC(CCCC(N)C(O)=O)C(=O)NC(C)C(=O)NC(C)C(O)=O)C(NC(C)=O)C2O)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(O)=O",-24.08,-23.12,{"v":0,"d":"0.00"},2.88,85,0,0,0.014,2977.26,43,66,{"$nulls":7},{"v":2.9,"d":"2.90"},{"v":3.3,"d":"3.30"},{"v":3.5,"d":"3.50"},{"v":3.7,"d":"3.70"},{"v":3.9,"d":"3.90"},{"v":4.1,"d":"4.10"},{"v":4.4,"d":"4.40"},{"v":4.8,"d":"4.80"},{"v":-35.12,"d":"-35.120"},{"v":-47.72,"d":"-47.720"},-49.938,0]
[41094,{"v":3049.6072,"d":"3049.60720"},"C141H234N22O47P2","a peptidoglycan dimer (E. faeciums)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12310",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCCNC(=O)CC(N)C(N)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OC2C(CO)OC(OC3C(CO)OC(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(NC(C)=O)C3OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(=O)CC(N)C(N)=O)C(=O)NC(C)C(=O)NC(C)C(O)=O)C(N)=O)C(NC(C)=O)C2O)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(N)=O)C(O)=O",-14.01,-11.06,{"v":2,"d":"2.00"},2.78,99,0,2,0.011,3049.61,33,46,null,7.7,{"v":7.1,"d":"7.10"},{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},null,null,{"v":1.7,"d":"1.70"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":3.8,"d":"3.80"},{"v":12.9,"d":"12.90"},{"v":13.5,"d":"13.50"},null,null,{"v":-14.52,"d":"-14.520"},{"v":-14.28,"d":"-14.280"},-13.971,0]
[41095,3057.56097,"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","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)O)C(OC3OC(C(O)CO)C(OP(O)(O)=O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",4.73,3.69,{"v":0,"d":"0.00"},3.86,115,0,3,0.011,3057.56,35,58,null,-4.7,{"$nulls":5},{"v":0.3,"d":"0.30"},{"v":0.8,"d":"0.80"},{"v":1.4,"d":"1.40"},{"v":2.8,"d":"2.80"},{"v":5.4,"d":"5.40"},{"v":5.9,"d":"5.90"},{"v":6.4,"d":"6.40"},{"v":10.7,"d":"10.70"},{"v":0.77,"d":"0.770"},{"v":-3.93,"d":"-3.930"},-6.475,0,{"$nulls":8},"Ecocyc"]
[41096,3133.59473,"C150H250N2O62P2","(Mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol",{"$nulls":4},"Metacyc_HMDB","dolichyl-diphosphooligosaccharide biosynthesis",{"$nulls":3},"HMDB12125","CPD-5168",{"$nulls":3},"JECWIAQBRVYUQC-IJJLAIKNSA-N","CCC(C)=CCCC(C)CCOP(O)(=O)OP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O",-17.67,-19.84,{"v":0,"d":"0.00"},1.66,45,0,2,0.016,2194.73,36,59,null,-3.7,{"v":-3.9,"d":"-3.90"},{"v":-3.9,"d":"-3.90"},{"v":-3.9,"d":"-3.90"},{"v":-4,"d":"-4.00"},null,{"v":1.7,"d":"1.70"},{"v":3.2,"d":"3.20"},{"v":11.6,"d":"11.60"},{"v":12,"d":"12.00"},{"v":12.3,"d":"12.30"},{"v":12.6,"d":"12.60"},{"v":12.9,"d":"12.90"},{"v":13.3,"d":"13.30"},{"v":-22.09,"d":"-22.090"},{"v":-22.42,"d":"-22.420"},-22.423,0,{"$nulls":3},"Pbcyc","PfApicyc",null,null,"Humancyc"]
[41097,{"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","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)O)C(OC3OC(C(O)CO)C(OP(O)(O)=O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP(O)(O)=O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",4.4,2.14,{"v":0,"d":"0.00"},4.02,117,0,4,0.011,3137.53,36,60,{"$nulls":7},{"v":0.1,"d":"0.10"},{"v":0.6,"d":"0.60"},{"v":1,"d":"1.00"},{"v":1.5,"d":"1.50"},{"v":5.2,"d":"5.20"},{"v":5.6,"d":"5.60"},{"v":6,"d":"6.00"},{"v":6.5,"d":"6.50"},{"v":0.73,"d":"0.730"},{"v":-4.62,"d":"-4.620"},-7.774,0,{"$nulls":8},"Ecocyc"]
[41098,3193.51713,"C139H252N2O70P4","kdo-phospho-heptosyl-phospho-heptosyl-heptosyl-kdo2-lipidA",null,6,null,null,"Metacyc",{"$nulls":5},"CPD0-2257",{"$nulls":4},"CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(OC4(CC(O)C(O)C(O4)C(O)CO)C(O)=O)C(O)C(O3)C(O)CO)C(O)=O)C(OC3OC(C(O)CO)C(OP(O)(O)=O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP(O)(O)=O)C(O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",5.95,3.35,{"v":0,"d":"0.00"},4.01,119,0,4,0.011,3193.52,36,62,{"$nulls":7},{"v":0.2,"d":"0.20"},{"v":0.7,"d":"0.70"},{"v":1,"d":"1.00"},{"v":1.5,"d":"1.50"},{"v":5.2,"d":"5.20"},{"v":5.7,"d":"5.70"},{"v":6.1,"d":"6.10"},{"v":6.6,"d":"6.60"},{"v":1.95,"d":"1.950"},{"v":-3.28,"d":"-3.280"},-6.616,0]
[41099,3295.64746,"C156H260N2O67P2","Glucosyl-(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol",null,null,"Trypanocyc",null,"Metacyc_HMDB","dolichyl-diphosphooligosaccharide biosynthesis",{"$nulls":3},"HMDB12232","CPD-5169",{"$nulls":3},"MLMXJWWXMCLAMG-FTSRHZIGSA-N",{"$nulls":30},0,null,null,"Trypanocyc","Pbcyc","PfApicyc",null,null,"Humancyc"]
[41100,3299.58012,"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","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)O)C(OC3OC(C(O)CO)C(OP(O)(O)=O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP(O)(O)=O)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",2.28,0.37,{"v":0,"d":"0.00"},4.02,120,0,4,0.012,3299.58,39,65,{"$nulls":7},{"v":0.1,"d":"0.10"},{"v":0.6,"d":"0.60"},{"v":1,"d":"1.00"},{"v":1.5,"d":"1.50"},{"v":5.2,"d":"5.20"},{"v":5.6,"d":"5.60"},{"v":6,"d":"6.00"},{"v":6.5,"d":"6.50"},{"v":-1.04,"d":"-1.040"},{"v":-6.39,"d":"-6.390"},-9.544,0,{"$nulls":8},"Ecocyc"]
[41101,3339.57503,"C145H262N2O74P4","inner core oligosaccharide lipid A (E coli)",null,6,null,null,"Metacyc",{"$nulls":5},"CPD0-2295",{"$nulls":4},"CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(OC4(CC(O)C(O)C(O4)C(O)CO)C(O)=O)C(OC4OC(C)C(O)C(O)C4O)C(O3)C(O)CO)C(O)=O)C(OC3OC(C(O)CO)C(OP(O)(O)=O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP(O)(O)=O)C(O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",4.92,2.62,{"v":0,"d":"0.00"},4.01,121,0,4,0.011,3339.58,38,66,{"$nulls":7},{"v":0.2,"d":"0.20"},{"v":0.7,"d":"0.70"},{"v":1,"d":"1.00"},{"v":1.5,"d":"1.50"},{"v":5.2,"d":"5.20"},{"v":5.7,"d":"5.70"},{"v":6.1,"d":"6.10"},{"v":6.6,"d":"6.60"},{"v":1.22,"d":"1.220"},{"v":-4,"d":"-4.000"},{"v":-7.34,"d":"-7.340"},0]
[41102,{"v":3351.5452,"d":"3351.54520"},"C143H230N42O37S7","nisin",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12301",{"$nulls":3},"NVNLLIYOARQCIX-GSJOZIGCSA-N","CCC(C)C(N)C(=O)NC(=CC)C(=O)NC1CSCC(NC(=O)C(CC(C)C)NC(=O)C(=C)NC(=O)C(NC1=O)C(C)CC)C(=O)NC1C(C)SCC(NC(=O)CNC(=O)C2CCCN2C1=O)C(=O)NC(CCCCN)C(=O)NC1C(C)SCC(NC(=O)CNC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)CNC1=O)C(=O)NC(CC(N)=O)C(=O)NC(CCSC)C(=O)NC(CCCCN)C(=O)NC1C(C)SCC2NC(=O)C(NC(=O)C(C)NC1=O)C(C)SCC(NC(=O)C(CC1=CN=CN1)NC2=O)C(=O)NC(CO)C(=O)NC(C(C)CC)C(=O)NC(CC1=CN=CN1)C(=O)NC(C(C)C)C(=O)NC(=C)C(=O)NC(CCCCN)C(O)=O",-22.37,-28.7,{"v":5,"d":"5.00"},0.55,67,2,0,0.012,3351.55,41,43,null,10.7,{"v":10.2,"d":"10.20"},{"v":9.7,"d":"9.70"},{"v":8.2,"d":"8.20"},{"v":7,"d":"7.00"},null,{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"$nulls":6},{"v":-28.07,"d":"-28.070"},{"v":-24.63,"d":"-24.630"},-20.969,0]
[41103,{"v":3355.5217,"d":"3355.52170"},"C151H240N12O67P2","(enterobacterial common antigen)x4 undecaprenyl-diphosphate",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2138",{"$nulls":4},"CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)COP(O)(=O)OP(O)(=O)OC1OC(CO)C(OC2OC(C(OC3OC(C)C(NC(C)=O)C(OC4OC(CO)C(OC5OC(C(OC6OC(C)C(NC(C)=O)C(OC7OC(CO)C(OC8OC(C(OC9OC(C)C(NC(C)=O)C(OC%10OC(CO)C(OC%11OC(C(OC%12OC(C)C(NC(C)=O)C(O)C%12O)C(O)C%11NC(C)=O)C(O)=O)C(O)C%10NC(C)=O)C9O)C(O)C8NC(C)=O)C(O)=O)C(O)C7NC(C)=O)C6O)C(O)C5NC(C)=O)C(O)=O)C(O)C4NC(C)=O)C3O)C(O)C2NC(C)=O)C(O)=O)C(O)C1NC(C)=O",-7.08,-6.29,{"v":0,"d":"0.00"},3.86,79,0,2,{"v":0.01,"d":"0.010"},3355.52,35,64,{"$nulls":7},{"v":1.7,"d":"1.70"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.3,"d":"3.30"},{"v":3.6,"d":"3.60"},{"v":4,"d":"4.00"},{"v":19.1,"d":"19.10"},{"v":19.7,"d":"19.70"},{"v":-15.51,"d":"-15.510"},{"v":-21,"d":"-21.000"},-21.465,0]
[41104,3355.81871,"C149H246N44O42S","Sermorelin",{"$nulls":3},"Xenobiotics Drugs etc","KEGG",null,null,"C08192",{"$nulls":3},"86168-78-7",null,null,"WGWPRVFKDLAUQJ-UHFFFAOYSA-N",{"$nulls":30},0]
[41105,3391.73598,"C153H252N28O53P2","a peptidoglycan dimer (S. aureus)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12259",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OC2C(CO)OC(OC3C(CO)OC(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(NC(C)=O)C3OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)NC(C)C(=O)NC(C)C(O)=O)C(N)=O)C(NC(C)=O)C2O)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(N)=O)C(O)=O",-20.8,-18.22,{"v":2,"d":"2.00"},2.78,111,0,2,0.011,3391.74,39,52,null,8.1,{"v":7.5,"d":"7.50"},{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},null,null,{"v":1.7,"d":"1.70"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":3.8,"d":"3.80"},{"v":12.9,"d":"12.90"},{"v":13.5,"d":"13.50"},null,null,{"v":-22.46,"d":"-22.460"},{"v":-21.95,"d":"-21.950"},-21.091,0]
[41106,3429.71332,"C145H240N44O48S2","Calcitonin",{"$nulls":4},"KEGG",null,null,"C06865",{"$nulls":3},"9007-12-09",null,null,"BBBFJLBPOGFECG-UHFFFAOYSA-N",{"$nulls":30},0]
[41107,{"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",{"$nulls":30},0,null,null,"Trypanocyc","Pbcyc","PfApicyc",null,null,"Humancyc"]
[41108,3461.63294,"C149H272N2O78P4","galactosyl-glucosyl2-heptosyl3-KDO2-lipid A-bisphosphate",null,6,null,null,"Metacyc","superpathway of lipopolysaccharide biosynthesis __ Lipid A-core biosynthesis",{"$nulls":4},"CPD0-937",{"$nulls":3},"LAPWODNPRHFJAO-PBHKDITNSA-E","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)O)C(OC3OC(C(O)CO)C(OP(O)(O)=O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP(O)(O)=O)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",0.16,-1.4,{"v":0,"d":"0.00"},4.02,123,0,4,0.012,3461.63,42,70,{"$nulls":7},{"v":0.1,"d":"0.10"},{"v":0.6,"d":"0.60"},{"v":1,"d":"1.00"},{"v":1.5,"d":"1.50"},{"v":5.2,"d":"5.20"},{"v":5.6,"d":"5.60"},{"v":6,"d":"6.00"},{"v":6.5,"d":"6.50"},{"v":-2.81,"d":"-2.810"},{"v":-8.16,"d":"-8.160"},-11.315,0,{"$nulls":8},"Ecocyc"]
[41109,3501.62786,"C151H272N2O79P4","glucosyl-inner core oligosaccharide lipid A",null,6,null,null,"Metacyc",{"$nulls":5},"CPD0-2247",{"$nulls":4},"CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(OC4(CC(O)C(O)C(O4)C(O)CO)C(O)=O)C(OC4OC(C)C(O)C(O)C4O)C(O3)C(O)CO)C(O)=O)C(OC3OC(C(O)CO)C(OP(O)(O)=O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP(O)(O)=O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",2.8,0.77,{"v":0,"d":"0.00"},4.02,124,0,4,0.012,3501.63,41,71,{"$nulls":7},{"v":0.1,"d":"0.10"},{"v":0.6,"d":"0.60"},{"v":1,"d":"1.00"},{"v":1.5,"d":"1.50"},{"v":5.2,"d":"5.20"},{"v":5.6,"d":"5.60"},{"v":6,"d":"6.00"},{"v":6.5,"d":"6.50"},{"v":-0.64,"d":"-0.640"},{"v":-5.99,"d":"-5.990"},-9.145,0]
[41110,3623.68577,"C155H282N2O83P4","galactosyl-glucosyl3-heptosyl3-KDO2-lipid A-bisphosphate",{"$nulls":4},"Metacyc","superpathway of lipopolysaccharide biosynthesis __ Lipid A-core biosynthesis",{"$nulls":4},"CPD0-938",{"$nulls":3},"NZUSHJLKDNVQEI-PHOGZBPFSA-E","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)O)C(OC3OC(C(O)CO)C(OP(O)(O)=O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP(O)(O)=O)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C5O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",-1.95,-3.17,{"v":0,"d":"0.00"},4.02,126,0,4,0.012,3623.69,45,75,{"$nulls":7},{"v":0.1,"d":"0.10"},{"v":0.6,"d":"0.60"},{"v":1,"d":"1.00"},{"v":1.5,"d":"1.50"},{"v":5.2,"d":"5.20"},{"v":5.6,"d":"5.60"},{"v":6,"d":"6.00"},{"v":6.5,"d":"6.50"},{"v":-4.58,"d":"-4.580"},{"v":-9.93,"d":"-9.930"},-13.086,0,{"$nulls":8},"Ecocyc"]
[41111,3663.68068,"C157H282N2O84P4","galactosyl-glucosyl-inner core oligosaccharide lipid A",null,6,null,null,"Metacyc",{"$nulls":5},"CPD0-2258",{"$nulls":4},"CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(OC4(CC(O)C(O)C(O4)C(O)CO)C(O)=O)C(OC4OC(C)C(O)C(O)C4O)C(O3)C(O)CO)C(O)=O)C(OC3OC(C(O)CO)C(OP(O)(O)=O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP(O)(O)=O)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",0.68,-1,{"v":0,"d":"0.00"},4.02,127,0,4,0.012,3663.68,44,76,{"$nulls":7},{"v":0.1,"d":"0.10"},{"v":0.6,"d":"0.60"},{"v":1,"d":"1.00"},{"v":1.5,"d":"1.50"},{"v":5.2,"d":"5.20"},{"v":5.6,"d":"5.60"},{"v":6,"d":"6.00"},{"v":6.5,"d":"6.50"},{"v":-2.41,"d":"-2.410"},{"v":-7.76,"d":"-7.760"},-10.915,0]
[41112,3815.74915,"C162H294N2O89P4","Lipid A-core",{"$nulls":4},"Metacyc","superpathway of lipopolysaccharide biosynthesis __ Lipid A-core biosynthesis",{"$nulls":4},"CPD0-939",{"$nulls":3},"WGXIKJCOUPNGSG-UHNYCSQFSA-E","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)O)C(OC3OC(C(O)CO)C(OP(O)(O)=O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP(O)(O)=O)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(OC6OC(CO)C(O)C(O)C6OC6OC(COC7OC(C(O)CO)C(O)C(O)C7O)C(O)C(O)C6O)C5O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",-4.74,-5.57,{"v":0,"d":"0.00"},4.02,130,0,4,0.013,3815.75,49,81,{"$nulls":7},{"v":0.1,"d":"0.10"},{"v":0.6,"d":"0.60"},{"v":1,"d":"1.00"},{"v":1.5,"d":"1.50"},{"v":5.2,"d":"5.20"},{"v":5.6,"d":"5.60"},{"v":6,"d":"6.00"},{"v":6.5,"d":"6.50"},{"v":-6.98,"d":"-6.980"},{"v":-12.34,"d":"-12.340"},-15.487,0,{"$nulls":8},"Ecocyc"]
[41113,3899.74679,"C162H299N2O92P5","lipid A-core 1-diphosphate",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-1151",{"$nulls":3},"HFRHLBATQRPVOL-UHNYCSQFSA-H","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(=O)OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)O)C(OC3OC(C(O)CO)C(OP(O)(O)O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP(O)(O)O)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(OC6OC(CO)C(O)C(O)C6OC6OC(COC7OC(C(O)CO)C(O)C(O)C7O)C(O)C(O)C6O)C5O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",-6.11,-11.36,{"v":0,"d":"0.00"},3.52,132,0,3,0.013,3899.75,52,85,null,-5.1,{"v":-5.1,"d":"-5.10"},{"$nulls":4},{"v":0.7,"d":"0.70"},{"v":1.7,"d":"1.70"},{"v":2.6,"d":"2.60"},{"v":3.2,"d":"3.20"},{"v":5.8,"d":"5.80"},{"v":7.4,"d":"7.40"},{"v":9.5,"d":"9.50"},{"v":16.5,"d":"16.50"},{"v":-15.57,"d":"-15.570"},{"v":-18.36,"d":"-18.360"},-20.443,0,{"$nulls":8},"Ecocyc"]
[41114,{"v":4536.71,"d":"4536.71000"},"C198H320N28O87P2","a peptidoglycan with L,D cross-links  (mycobacteria)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-11999",{"$nulls":34},0]
[41115,{"v":4536.71,"d":"4536.71000"},"C198H320N28O87P2","a peptidoglycan with D,D cross-links  (mycobacteria)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12000",{"$nulls":34},0]
[41116,{"v":4604.828,"d":"4604.82800"},"C203H328N28O87P2","a peptidoglycan with D,D cross-links (meso-diaminopimelate containing)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12261",{"$nulls":34},0]

{"sheet":"RTcalculator","index":10,"n_rows":58,"n_cols":35,"rows_kept":58,"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"]
["L-Leucine",12.28,{"v":12.606218579963816,"d":"12.61"},{"v":0.026565030941678863,"d":"3%"},{"v":-1.78,"d":"-1.8"},{"v":0.84,"d":"0.8"},1,3,0,0.015,{"v":0.40953843349579994,"d":"0.41"},{"v":0.4527924055908722,"d":"0.45"},null,"co-efficient",{"v":11.840472302054597,"d":"11.84"},{"v":0.38400916681290537,"d":"0.38"},{"v":-0.033480963387360424,"d":"-0.03"},{"v":0.4719945122751955,"d":"0.47"},{"v":-0.014517624349091212,"d":"-0.01"},{"v":-0.1307713554263917,"d":"-0.13"},{"v":-0.3169445092588016,"d":"-0.32"},null,"Inosine",11.14,null,"Glycerophosphocholines",7.5,null,"Lipids: Fatty Acyls",5,null,"logP",">",0,5.5]
["L-Isoleucine",12.71,{"v":12.526018613853076,"d":"12.53"},{"v":-0.014475325424620399,"d":"-1%"},-1.7,{"v":0.84,"d":"0.8"},1,3,0,0.015,{"v":0.4661697587350137,"d":"0.47"},{"v":0.4423306971567609,"d":"0.44"},null,"std error",{"v":8.71708396475695,"d":"8.72"},{"v":0.1712665700166168,"d":"0.17"},{"v":0.03157446169573661,"d":"0.03"},{"v":0.10607688122203386,"d":"0.11"},{"v":0.1156528974796574,"d":"0.12"},{"v":0.0396315689926711,"d":"0.04"},{"v":0.17454185165979566,"d":"0.17"},null,"Uridine",11.5,null,"Glycerophosphoethanolamines",6,null,"Lipids: Glycerolipids",5,null,"correction:",null,null,"+"]
["L-Threonine",15.75,{"v":16.292276803352486,"d":"16.29"},{"v":0.034430273228729276,"d":"3%"},{"v":-3.62,"d":"-3.6"},{"v":0.95,"d":"1.0"},1,2,0,0.025,{"v":0.7949298748698875,"d":"0.79"},{"v":0.8437004473049393,"d":"0.84"},null,"r-square",{"v":0.7301584857584088,"d":"0.73"},{"v":0.34648770494123676,"d":"0.35"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},null,"Folate",10.23,null,"Glycerophosphoserines",6,null,"Lipids: Glycerophospholipids",5.5,null,"pos (3.5)",">",0.5,0.5]
["L-Asparagine",17.09,{"v":16.858091830375454,"d":"16.86"},{"v":-0.013569816829991,"d":"-1%"},{"v":-4.43,"d":"-4.4"},{"v":0.97,"d":"1.0"},1,3,0,0.023,{"v":0.9113807383765992,"d":"0.91"},{"v":0.892172984721865,"d":"0.89"},null,"F stat",{"v":22.548991637139636,"d":"23"},50,{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},null,"Putrescine",36.75,null,"CDP-Glycerols",6,null,"Lipids: Sphingolipids",5.2,null,"neg (3.5)",">",0.5,0.5]
["L-Glutamine",16.62,{"v":15.789243624578022,"d":"15.79"},{"v":-0.049985341481466834,"d":"-5%"},{"v":-4.15,"d":"-4.2"},{"v":0.96,"d":"1.0"},1,4,0,0.021,{"v":0.8720615790322855,"d":"0.87"},{"v":0.798540273454497,"d":"0.80"},null,"ss",{"v":16.24254327875427,"d":"16.2"},{"v":6.002686483772278,"d":"6.00"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},null,"NAD+",17.75,null,"Glycerophosphonocholines",7.5,null,"Lipids: Sterol lipids",5,null,"cation",">",0,1]
["Hypoxanthine",9.69,{"v":9.498094212791035,"d":"9.50"},{"v":-0.019804518803814748,"d":"-2%"},{"v":-0.11,"d":"-0.1"},{"v":0,"d":"0.0"},0.13,0,0,0.015,{"v":-0.022704793693757334,"d":"-0.02"},{"v":-0.06359328903530415,"d":"-0.06"},null,"# stds =",57,{"$nulls":3},"Accuracy windows",{"$nulls":3},"2'-Deoxyinosine 5'-phosphate",15.44,null,"Glycerophosphonoethanolamines",6,null,"Lipids: Prenols",5]
["sucrose",14.47,{"v":12.06788750827738,"d":"12.07"},{"v":-0.1660063919642447,"d":"-17%"},{"v":-4.53,"d":"-4.5"},{"v":0,"d":"0.0"},0,5,0,0.023,{"v":0.6693980003482819,"d":"0.67"},{"v":0.38037577683320656,"d":"0.38"},{"$nulls":6},"within","<10%",{"v":0.5964912280701754,"d":"60%"},null,"IMP",15.94,null,"Sphingoid bases",7,null,"Lipids: Saccharolipids",5.5]
["Guanine",13.59,{"v":9.785419913623139,"d":"9.79"},{"v":-0.2799543845751921,"d":"-28%"},{"v":-0.59,"d":"-0.6"},{"v":0,"d":"0.0"},0,0,0,0.02,{"v":0.5729377341607196,"d":"0.57"},{"v":-0.0029799635161385507,"d":"-0.00"},null,"Dead volume RT=",4.9,"min",null,null,"within","<20%",{"v":0.7192982456140351,"d":"72%"},null,"Trypanothione disulfide",29.81,null,"Phosphonosphingolipids",6,null,"Lipids: Polyketides",5.5]
["Thymidine",7.21,{"v":9.354337563412852,"d":"9.35"},{"v":0.29741158993243433,"d":"30%"},{"v":-1.12,"d":"-1.1"},{"v":0,"d":"0.0"},0,2,0,0.012,{"v":-0.751987680582879,"d":"-0.75"},{"v":-0.09535685033130853,"d":"-0.10"},null,"MW range:",70,"to",400,null,"within","<35%",{"v":0.8771929824561403,"d":"88%"},{"$nulls":4},"Basic glycosphingolipids",7]
["Uracil",7.92,{"v":9.842555785812262,"d":"9.84"},{"v":0.24274694265306343,"d":"24%"},{"v":-0.86,"d":"-0.9"},{"v":0,"d":"0.0"},0,0,0,0.018,{"v":-0.4839783737298029,"d":"-0.48"},{"v":0.008647357844878023,"d":"0.01"},{"$nulls":6},"within","<50%",{"v":0.9824561403508771,"d":"98%"},{"$nulls":4},"Amphoteric glycosphingolipids",7]
["Adenosine",11.85,{"v":15.423142597556456,"d":"15.42"},{"v":0.3015310208908402,"d":"30%"},{"v":-3.38,"d":"-3.4"},{"v":0,"d":"0.0"},1.12,2,0,0.015,{"v":0.34950645446011963,"d":"0.35"},{"v":0.7643416835867195,"d":"0.76"},{"$nulls":13},"Acylaminosugars",6]
["5'-Methylthioadenosine",9.26,{"v":12.793536375152835,"d":"12.79"},{"v":0.3815914012044098,"d":"38%"},{"v":-1.89,"d":"-1.9"},{"v":0,"d":"0.0"},1.12,3,0,0.01,{"v":-0.11676314775563822,"d":"-0.12"},{"v":0.4768090391037624,"d":"0.48"},{"$nulls":13},"Acylaminosugar glycans",6]
["Adenine",13.73,{"v":13.93355690747553,"d":"13.93"},{"v":0.014825703384962136,"d":"1%"},{"v":-2.17,"d":"-2.2"},{"v":0,"d":"0.0"},0.99,0,0,0.015,{"v":0.5889198094992877,"d":"0.59"},{"v":0.6117109836997309,"d":"0.61"},{"$nulls":13},"Amino fatty acids",6.5]
["L-Valine",14.04,{"v":13.450389642781591,"d":"13.45"},{"v":-0.04199503968792081,"d":"-4%"},{"v":-2.14,"d":"-2.1"},{"v":0.86,"d":"0.9"},1,2,0,0.017,{"v":0.6234251803494776,"d":"0.62"},{"v":0.5567416490488609,"d":"0.56"},{"$nulls":13},"Nitro fatty acids",6.5]
["L-Glutamate",15.47,{"v":14.645848343053391,"d":"14.65"},{"v":-0.05327418596939946,"d":"-5%"},{"v":-3.41,"d":"-3.4"},{"v":1.12,"d":"1.1"},1,4,0,0.02,{"v":0.7687845947655653,"d":"0.77"},{"v":0.6876061782410577,"d":"0.69"},{"$nulls":13},"Fatty acyl carnitines",7.5]
["Choline",15.75,{"v":15.979787701994747,"d":"15.98"},{"v":0.014589695364745825,"d":"1%"},{"v":-4.66,"d":"-4.7"},{"v":0,"d":"0.0"},1,2,0,0.01,{"v":0.7949298748698875,"d":"0.79"},{"v":0.8158873155492045,"d":"0.82"},{"$nulls":13},"Ceramide phosphocholines (sphingomyelins)",7.5]
["L-Serine",17.21,{"v":17.515562342921566,"d":"17.52"},{"v":0.017754929861799246,"d":"2%"},{"v":-4.04,"d":"-4.0"},{"v":0.97,"d":"1.0"},1,2,0,0.029,{"v":0.9211767350797812,"d":"0.92"},{"v":0.9456959533052604,"d":"0.95"},{"$nulls":13},"Ceramide phosphoethanolamines",6]
["L-Histidine",25.1,{"v":23.25347220028775,"d":"23.25"},{"v":-0.07356684461004988,"d":"-7%"},{"v":-4.46,"d":"-4.5"},{"v":0.98,"d":"1.0"},2,3,0,0.019,{"v":1.4164473992905784,"d":"1.42"},{"v":1.3205835722081432,"d":"1.32"},{"$nulls":13},"Ceramide phosphoinositols",5.5]
["L-Phenylalanine",11.66,{"v":11.923476176150551,"d":"11.92"},{"v":0.02259658457551894,"d":"2%"},{"v":-1.35,"d":"-1.4"},{"v":0.91,"d":"0.9"},1,3,0,0.012,{"v":0.32178768493829174,"d":"0.32"},{"v":0.36002307214692364,"d":"0.36"},{"$nulls":13},"Basic peptide",21]
["4-Aminobenzoate",14.97,{"v":8.902095052525967,"d":"8.90"},{"v":-0.4053376718419528,"d":"-41%"},{"v":0.69,"d":"0.7"},{"v":0.05,"d":"0.1"},0.13,1,0,0.015,{"v":0.72032550161389,"d":"0.72"},{"v":-0.20241721798123247,"d":"-0.20"},{"$nulls":13},"Hydrophobic peptide",10]
["L-Tryptophan",12.4,{"v":12.093338924446671,"d":"12.09"},{"v":-0.024730731899462014,"d":"-2%"},{"v":-1.26,"d":"-1.3"},0.9,1,3,0,0.015,{"v":0.42566781542568377,"d":"0.43"},{"v":0.38392024330820307,"d":"0.38"},{"$nulls":13},"Acidic peptide",15]
["L-Methionine",13.16,{"v":12.744730491359588,"d":"12.74"},{"v":-0.031555433787265344,"d":"-3%"},{"v":-2.36,"d":"-2.4"},0.9,1,4,0,0.013,{"v":0.5221893824163056,"d":"0.52"},{"v":0.47060682628576433,"d":"0.47"},{"$nulls":13},"Polar peptide",16]
["sn-glycero-3-Phosphocholine",18.4,{"v":16.55866335797369,"d":"16.56"},{"v":-0.1000726435883864,"d":"-10%"},{"v":-4.05,"d":"-4.1"},{"v":1.98,"d":"2.0"},1,8,1,0.008,{"v":1.0134544803278025,"d":"1.01"},{"v":0.8668143344125384,"d":"0.87"},{"$nulls":13},"Nonpolar peptide",13]
["L-Arginine",27.04,{"v":28.054075200940638,"d":"28.05"},{"v":0.03750278109987568,"d":"4%"},{"v":-6.38,"d":"-6.4"},{"v":0.92,"d":"0.9"},2,5,0,0.023,{"v":1.5081507221639099,"d":"1.51"},{"v":1.5529355945212582,"d":"1.55"}]
["L-Tyrosine",13.99,{"v":12.633126735316402,"d":"12.63"},{"v":-0.09698879661784117,"d":"-10%"},{"v":-1.64,"d":"-1.6"},{"v":0.97,"d":"1.0"},1,3,0,0.017,{"v":0.6179397030728064,"d":"0.62"},{"v":0.45627806926990466,"d":"0.46"}]
["L-Aspartate",16.43,{"v":15.678119577899217,"d":"15.68"},{"v":-0.04576265502743656,"d":"-5%"},{"v":-3.64,"d":"-3.6"},{"v":1.01,"d":"1.0"},1,3,0,0.023,{"v":0.8557171291643866,"d":"0.86"},{"v":0.788282908961052,"d":"0.79"}]
["Xanthine",9.19,{"v":9.548581533660164,"d":"9.55"},{"v":0.03901866525137803,"d":"4%"},{"v":-0.21,"d":"-0.2"},{"v":0,"d":"0.0"},0,0,0,0.02,{"v":-0.13294847217665565,"d":"-0.13"},{"v":-0.05267307857816739,"d":"-0.05"}]
["L-Ornithine",28.02,{"v":29.65606434642684,"d":"29.66"},{"v":0.0583891629702656,"d":"6%"},{"v":-6.63,"d":"-6.6"},{"v":0.87,"d":"0.9"},2,4,0,0.023,{"v":1.5514628386875955,"d":"1.55"},{"v":1.6198352779826708,"d":"1.62"}]
["L-Lysine",27.39,{"v":26.979719802123412,"d":"26.98"},{"v":-0.01497919670962352,"d":"-1%"},{"v":-6.19,"d":"-6.2"},{"v":0.85,"d":"0.9"},2,5,0,0.021,{"v":1.5238355608546434,"d":"1.52"},{"v":1.505424326090571,"d":"1.51"}]
["L-Cystine",20.93,{"v":24.288045812813653,"d":"24.29"},{"v":0.1604417492983112,"d":"16%"},{"v":-6.19,"d":"-6.2"},{"v":1.93,"d":"1.9"},2,7,0,0.017,{"v":1.1852267615048806,"d":"1.19"},{"v":1.3754214758106134,"d":"1.38"}]
["Glycerol",10.23,{"v":11.17569131728872,"d":"11.18"},{"v":0.09244294401649264,"d":"9%"},{"v":-1.84,"d":"-1.8"},{"v":0,"d":"0.0"},0,2,0,0.033,{"v":0.0841160330611722,"d":"0.08"},{"v":0.24744844391884002,"d":"0.25"}]
["AMP",16.43,{"v":23.004197889347086,"d":"23.00"},{"v":0.40013377293652386,"d":"40%"},{"v":-5.27,"d":"-5.3"},{"v":1,"d":"1.0"},1.13,4,1,0.014,{"v":0.8557171291643866,"d":"0.86"},{"v":1.3069086338523905,"d":"1.31"}]
["sn-Glycerol 3-phosphate",16.18,{"v":14.66274184913135,"d":"14.66"},{"v":-0.09377368052340229,"d":"-9%"},{"v":-3.81,"d":"-3.8"},{"v":0.99,"d":"1.0"},0,4,1,0.023,{"v":0.8337960409533317,"d":"0.83"},{"v":0.6893380830208701,"d":"0.69"}]
["Choline phosphate",23.1,{"v":17.272661169538598,"d":"17.27"},{"v":-0.2522657502364244,"d":"-25%"},-3.1,{"v":1,"d":"1.0"},1,4,1,0.011,{"v":1.3121863889661687,"d":"1.31"},{"v":0.9262540890751813,"d":"0.93"}]
["Thiamin",32.71,{"v":21.089609434858264,"d":"21.09"},{"v":-0.35525498517706317,"d":"-36%"},{"v":-4.68,"d":"-4.7"},{"v":0,"d":"0.0"},1.99,4,0,0.008,{"v":1.7361604631292926,"d":"1.74"},{"v":1.1951344384313458,"d":"1.20"}]
["Nicotinate",7.5,{"v":10.563361205352635,"d":"10.56"},{"v":0.40844816071368467,"d":"41%"},{"v":-0.16,"d":"-0.2"},{"v":0.84,"d":"0.8"},0.83,1,0,0.008,{"v":-0.6337237600891447,"d":"-0.63"},{"v":0.14478236337367312,"d":"0.14"}]
["L-Proline",14.92,{"v":14.41053899366906,"d":"14.41"},{"v":-0.03414618004899057,"d":"-3%"},{"v":-2.71,"d":"-2.7"},{"v":0.97,"d":"1.0"},1,1,0,0.017,{"v":0.7153478905401376,"d":"0.72"},{"v":0.6631653463508648,"d":"0.66"}]
["L-Alanine",15.54,{"v":15.403466831186094,"d":"15.40"},{"v":-0.008785918199092992,"d":"-1%"},{"v":-3.01,"d":"-3.0"},{"v":0.91,"d":"0.9"},1,1,0,0.022,{"v":0.7753852787969171,"d":"0.78"},{"v":0.7624701719500006,"d":"0.76"}]
["S-Adenosyl-L-methionine",33.96,{"v":30.119033427207786,"d":"30.12"},{"v":-0.11310266704335145,"d":"-11%"},{"v":-4.38,"d":"-4.4"},{"v":0.99,"d":"1.0"},3.13,7,0,0.013,{"v":1.7801274530255558,"d":"1.78"},{"v":1.6383637990397424,"d":"1.64"}]
["L-Cystathionine",21.1,{"v":24.35149368623758,"d":"24.35"},{"v":0.1540992268359041,"d":"15%"},{"v":-6.12,"d":"-6.1"},{"v":1.89,"d":"1.9"},2,7,0,0.018,{"v":1.1957760371217576,"d":"1.20"},{"v":1.378688658206784,"d":"1.38"}]
["Glycine",17.13,{"v":16.88557890145143,"d":"16.89"},{"v":-0.014268598864481468,"d":"-1%"},{"v":-3.57,"d":"-3.6"},{"v":0.94,"d":"0.9"},1,1,0,0.027,{"v":0.9146567445824999,"d":"0.91"},{"v":0.8944689637685804,"d":"0.89"}]
["orthophosphate",16.18,{"v":15.445205736237844,"d":"15.45"},{"v":-0.04541373694450903,"d":"-5%"},{"v":-2.65,"d":"-2.7"},{"v":0.98,"d":"1.0"},0,0,1,0.031,{"v":0.8337960409533317,"d":"0.83"},{"v":0.7664361189356249,"d":"0.77"}]
["GMP",17.51,{"v":15.401516385640749,"d":"15.40"},{"v":-0.1204159688383354,"d":"-12%"},{"v":-4.84,"d":"-4.8"},{"v":1,"d":"1.0"},0.02,4,1,0.017,{"v":0.9452549448602473,"d":"0.95"},{"v":0.7622844592997388,"d":"0.76"}]
["UMP",15.44,{"v":14.694126311752376,"d":"14.69"},{"v":-0.048307881363188074,"d":"-5%"},{"v":-4.56,"d":"-4.6"},{"v":1,"d":"1.0"},0,4,1,0.015,{"v":0.7659423379966351,"d":"0.77"},{"v":0.6925476449307358,"d":"0.69"}]
["D-Glucosamine 6-phosphate",16.52,{"v":25.031620761072542,"d":"25.03"},{"v":0.5152312809365946,"d":"52%"},{"v":-5.48,"d":"-5.5"},{"v":1,"d":"1.0"},1,3,1,0.023,{"v":0.8634925463071841,"d":"0.86"},{"v":1.413056546002009,"d":"1.41"}]
["L-Cysteine",15.13,{"v":15.33963058001946,"d":"15.34"},{"v":0.013855292797056105,"d":"1%"},{"v":-2.95,"d":"-3.0"},{"v":0.93,"d":"0.9"},1,2,0,0.025,{"v":0.7360893748469541,"d":"0.74"},{"v":0.7563739916562385,"d":"0.76"}]
["Glutathione",14.61,{"v":15.189967798025036,"d":"15.19"},{"v":0.03969663230835292,"d":"4%"},{"v":-5.13,"d":"-5.1"},{"v":1.34,"d":"1.3"},1,9,0,0.02,{"v":0.6839210771866524,"d":"0.68"},{"v":0.7419342152808494,"d":"0.74"}]
["HEPES",21.31,{"v":13.407953585925307,"d":"13.41"},{"v":-0.3708140034760531,"d":"-37%"},{"v":-3.52,"d":"-3.5"},{"v":1,"d":"1.0"},1.05,5,0,0.008,{"v":1.2086556999854183,"d":"1.21"},{"v":0.551766236861596,"d":"0.55"}]
["Phenolsulfonphthalein",7.23,{"v":6.993634041917806,"d":"6.99"},{"v":-0.03269238700998536,"d":"-3%"},{"v":4.11,"d":"4.1"},{"v":0,"d":"0.0"},0,2,0,0.006,{"v":-0.7433669375389718,"d":"-0.74"},{"v":-0.8503338730236647,"d":"-0.85"}]
["agmatine",35.9,{"v":32.46163018235759,"d":"32.46"},{"v":-0.09577631804017857,"d":"-10%"},{"v":-6.63,"d":"-6.6"},{"v":0,"d":"0.0"},2,4,0,0.031,{"v":1.8447519993685653,"d":"1.84"},{"v":1.7271893895828172,"d":"1.73"}]
["Cytidine",16.21,{"v":10.717881087327443,"d":"10.72"},{"v":-0.33881054365654273,"d":"-34%"},-2.8,{"v":0,"d":"0.0"},0,2,0,0.016,{"v":0.8364520850114481,"d":"0.84"},{"v":0.17170091599324788,"d":"0.17"}]
["L-Carnitine",15.18,{"v":14.718563147103994,"d":"14.72"},{"v":-0.03039768464400562,"d":"-3%"},{"v":-4.74,"d":"-4.7"},{"v":1.17,"d":"1.2"},1,4,0,0.006,{"v":0.7409650549104381,"d":"0.74"},{"v":0.6950395875119398,"d":"0.70"}]
["Nicotinamide",8.62,{"v":10.374702795812107,"d":"10.37"},{"v":0.20356180925894524,"d":"20%"},{"v":-0.71,"d":"-0.7"},{"v":0,"d":"0.0"},0.58,1,0,0.008,{"v":-0.2755115368315262,"d":"-0.28"},{"v":0.11090278524262626,"d":"0.11"}]
["O-Acetylcarnitine",12.99,{"v":13.554608486876827,"d":"13.55"},{"v":0.04346485657250397,"d":"4%"},{"v":-4.27,"d":"-4.3"},0.2,1,6,0,0.005,{"v":0.5013935259538193,"d":"0.50"},{"v":0.5688567470033786,"d":"0.57"}]
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[{"v":212.1062,"d":"212.10620"},"C12H12N4"]
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[{"v":212.2504,"d":"212.25040"},"C15H32"]
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[{"v":214.063,"d":"214.06300"},"C13H10O3"]
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[{"v":216.0245,"d":"216.02450"},"C12H8O2S"]
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[{"v":216.0939,"d":"216.09390"},"C17H12"]
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[{"v":216.1878,"d":"216.18780"},"C16H24"]
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[{"v":218.0943,"d":"218.09430"},"C13H14O3"]
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[{"v":219.0409,"d":"219.04090"},"C6H10N3O4P"]
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[{"v":219.1048,"d":"219.10480"},"C16H13N"]
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[{"v":219.9459,"d":"219.94590"},"C4H7O4PCl2"]
[{"v":219.9694,"d":"219.96940"},"C8H6O3Cl2"]
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[{"v":221.0358,"d":"221.03580"},"C7H11NO5S"]
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[{"v":222.1256,"d":"222.12560"},"C13H18O3"]
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[{"v":223.084457,"d":"223.08446"},"C11H13NO4"]
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[{"v":223.1361,"d":"223.13610"},"C16H17N"]
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[{"v":224.1062,"d":"224.10620"},"C13H12N4"]
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[{"v":225.1266,"d":"225.12660"},"C14H15N3"]
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[{"v":226.008,"d":"226.00800"},"C8H7N4ClS"]
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[{"v":226.063,"d":"226.06300"},"C14H10O3"]
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[{"v":226.147,"d":"226.14700"},"C15H18N2"]
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[{"v":228.0939,"d":"228.09390"},"C18H12"]
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[{"v":229.0885,"d":"229.08850"},"C9H16N3O2S"]
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[{"v":230.0126,"d":"230.01260"},"C8H8N4Cl2"]
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[{"v":230.0708,"d":"230.07080"},"C10H15O4P"]
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[{"v":230.0943,"d":"230.09430"},"C14H14O3"]
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[{"v":231.1583,"d":"231.15830"},"C10H21N3O3"]
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[{"v":232.0559,"d":"232.05590"},"C7H14O7[Na+]"]
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[{"v":233.0358,"d":"233.03580"},"C8H11NO5S"]
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[{"v":234.2096,"d":"234.20960"},"C15H26N2"]
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[{"v":235.0667,"d":"235.06670"},"C12H13NO2S"]
[{"v":235.0692,"d":"235.06920"},"C8H13NO7"]
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[{"v":235.1361,"d":"235.13610"},"C17H17N"]
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[{"v":235.9908,"d":"235.99080"},"C11H6N2Cl2"]
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[236.01596,"C13H10Cl2"]
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[236.04669,"C7H12N2O5S"]
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[{"v":236.1017,"d":"236.10170"},"C9H20N2OS2"]
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[237.07898,"C15H11NO2"]
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[{"v":238.063,"d":"238.06300"},"C15H10O3"]
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[{"v":238.0987,"d":"238.09870"},"C8H18N2O4S"]
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[{"v":238.147,"d":"238.14700"},"C16H18N2"]
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[239.10184,"C9H13N5O3"]
[239.10769,"C13H18NOCl"]
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[239.15214,"C13H21NO3"]
[{"v":239.1674,"d":"239.16740"},"C17H21N"]
[{"v":239.899,"d":"239.89900"},"H3O9P3"]
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[240.13933,"C13H21N2Cl"]
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[240.15142,"C17H20O"]
[240.16265,"C16H20N2"]
[240.17254,"C14H24O3"]
[240.20893,"C15H28O2"]
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[{"v":240.2817,"d":"240.28170"},"C17H36"]
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[241.05864,"C10H11NO6"]
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[241.11028,"C15H15NO2"]
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[241.12151,"C14H15N3O"]
[241.12334,"C13H20ClNO"]
[241.13141,"C12H19NO4"]
[241.16779,"C13H23NO3"]
[241.18305,"C17H23N"]
[241.20418,"C14H27NO2"]
[{"v":242.0014,"d":"242.00140"},"C6H11O6PS"]
[242.01916,"C6H11O8P"]
[242.03039,"C5H11N2O7P"]
[242.04296,"C6H13NO7P"]
[242.04984,"C15H11OCl"]
[242.05791,"C14H10O4"]
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[242.07097,"C12H15O3Cl"]
[242.08038,"C12H10N4O2"]
[242.08787,"C8H16N2O5[Na+]"]
[242.09027,"C10H14N2O5"]
[242.09429,"C15H14O3"]
[242.10151,"C9H14N4O4"]
[{"v":242.1089,"d":"242.10890"},"C11H18N2O2S"]
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[242.13068,"C16H18O2"]
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[242.16707,"C17H22O"]
[{"v":242.1783,"d":"242.17830"},"C16H22N2"]
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[242.20682,"C15H30S"]
[242.22458,"C15H30O2"]
[242.26097,"C16H34O"]
[242.98539,"C10H7NO2Cl2"]
[243.05316,"C13H9NO4"]
[243.07188,"C8H15NO6[Na+]"]
[243.08148,"C15H14NCl"]
[243.08552,"C9H13N3O5"]
[243.10415,"C10H17N3O2S"]
[243.12191,"C10H17N3O4"]
[243.12593,"C15H17NO2"]
[243.14706,"C12H21NO4"]
[243.15829,"C11H21N3O3"]
[243.16231,"C16H21NO"]
[{"v":243.1987,"d":"243.19870"},"C17H25N"]
[243.21983,"C14H29NO2"]
[243.90969,"C6H3O4Cl3"]
[244.02825,"C9H10N4Cl2"]
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[{"v":245.1627,"d":"245.16270"},"C12H23NO4"]
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[{"v":247.0028,"d":"247.00280"},"C3H10N3O6PS"]
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[{"v":247.0692,"d":"247.06920"},"C9H13NO7"]
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[{"v":249.0307,"d":"249.03070"},"C8H11NO6S"]
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[{"v":251.1005,"d":"251.10050"},"C9H17NO7"]
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[{"v":263.1674,"d":"263.16740"},"C19H21N"]
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[{"v":265.0885,"d":"265.08850"},"C12H15N3O2S"]
[{"v":265.091,"d":"265.09100"},"C8H15N3O7"]
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[{"v":265.1579,"d":"265.15790"},"C17H19N3"]
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[{"v":266.0943,"d":"266.09430"},"C17H14O3"]
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[{"v":266.1647,"d":"266.16470"},"C12H27O4P"]
[{"v":266.1783,"d":"266.17830"},"C18H22N2"]
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[{"v":268.0712,"d":"268.07120"},"C9H17O7P"]
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[{"v":268.092,"d":"268.09200"},"C9H12N6O4"]
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[{"v":268.1252,"d":"268.12520"},"C21H16"]
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[{"v":269.1124,"d":"269.11240"},"C10H15N5O4"]
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[{"v":272.1565,"d":"272.15650"},"C21H20"]
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[{"v":272.2504,"d":"272.25040"},"C20H32"]
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[{"v":273.1266,"d":"273.12660"},"C18H15N3"]
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[{"v":274.1569,"d":"274.15690"},"C17H22O3"]
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[{"v":275.1005,"d":"275.10050"},"C11H17NO7"]
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[{"v":275.1674,"d":"275.16740"},"C20H21N"]
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[{"v":276.078,"d":"276.07800"},"C10H16N2O5S"]
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[{"v":276.0939,"d":"276.09390"},"C22H12"]
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[{"v":276.2817,"d":"276.28170"},"C20H36"]
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[{"v":277.0382,"d":"277.03820"},"C9H7N7O2S"]
[{"v":277.091,"d":"277.09100"},"C9H15N3O7"]
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[279.99764,"C11H8N2O3S2"]
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[281.02766,"C6H14NO8P[Na+]"]
[281.03742,"C14H13NOCl2"]
[{"v":281.0504,"d":"281.05040"},"C8H15N3O4S2"]
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[281.81312,"C6Cl6"]
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[{"v":281.9939,"d":"281.99390"},"C6H13O7PS[Na+]"]
[282.01166,"C6H13O9P[Na+]"]
[282.05282,"C16H10O5"]
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[{"v":282.1157,"d":"282.11570"},"C20H14N2"]
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[{"v":282.2096,"d":"282.20960"},"C19H26N2"]
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[{"v":282.9803,"d":"282.98030"},"C12H7NO3Cl2"]
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[{"v":283.0457,"d":"283.04570"},"C8H14NO8P"]
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[284.03209,"C15H8O6"]
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[{"v":284.0896,"d":"284.08960"},"C13H16O7"]
[{"v":284.0926,"d":"284.09260"},"C12H17N2O4P"]
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[{"v":285.0961,"d":"285.09610"},"C11H15N3O6"]
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[{"v":287.1005,"d":"287.10050"},"C12H17NO7"]
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[{"v":287.1674,"d":"287.16740"},"C21H21N"]
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[288.14337,"C11H20N4O5"]
[288.14739,"C16H20N2O3"]
[{"v":288.1546,"d":"288.15460"},"C10H20N6O4"]
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[{"v":288.2817,"d":"288.28170"},"C21H36"]
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[289.07977,"C11H15NO8"]
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[290.06465,"C12H18O4S2"]
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[{"v":290.0943,"d":"290.09430"},"C19H14O3"]
[{"v":290.1114,"d":"290.11140"},"C11H18N2O7"]
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[{"v":290.1783,"d":"290.17830"},"C20H22N2"]
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[{"v":291.079,"d":"291.07900"},"C12H13N5O2S"]
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[{"v":291.1987,"d":"291.19870"},"C21H25N"]
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[292.01465,"C7H15N2O4PCl2"]
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[{"v":292.1019,"d":"292.10190"},"C9H16N4O7"]
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[292.13241,"C17H16N4O"]
[{"v":292.1423,"d":"292.14230"},"C15H20N2O4"]
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[293.06816,"C9H15N3O6S"]
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[293.10454,"C10H19N3O5S"]
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[293.11643,"C17H15N3O2"]
[{"v":293.1223,"d":"293.12230"},"C10H19N3O7"]
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[{"v":293.1892,"d":"293.18920"},"C19H23N3"]
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[{"v":294.1256,"d":"294.12560"},"C19H18O3"]
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[294.23589,"C19H31FO"]
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[295.06268,"C12H13N3O4S"]
[295.06605,"C9H17N3O4S2"]
[295.08381,"C9H17N3O6S"]
[295.08446,"C17H14NO4"]
[295.10086,"C18H14FNO2"]
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[295.10876,"C14H18N3O2Cl"]
[295.11682,"C13H17N3O5"]
[295.12084,"C18H17NO3"]
[295.12806,"C12H17N5O4"]
[295.13208,"C17H17N3O2"]
[295.13545,"C14H21N3O2S"]
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[295.99091,"C6H11O10P[Na+]"]
[296.05094,"C10H20N2S4"]
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[296.07758,"C15H21OBr"]
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[296.11946,"C14H20N2O3S"]
[{"v":296.1233,"d":"296.12330"},"C11H16N6O4"]
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[296.13249,"C18H17FN2O"]
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[296.16238,"C16H24O5"]
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[296.17763,"C20H24O2"]
[296.18886,"C19H24N2O"]
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[296.23514,"C18H32O3"]
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[296.30792,"C20H40O"]
[296.96448,"C7H8ClN3O4S2"]
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[{"v":297.1437,"d":"297.14370"},"C12H19N5O4"]
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[{"v":298.0541,"d":"298.05410"},"C12H15N2O3PS"]
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[{"v":298.0776,"d":"298.07760"},"C16H14N2O2S"]
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[{"v":298.1569,"d":"298.15690"},"C19H22O3"]
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[{"v":299.1342,"d":"299.13420"},"C10H17N7O4"]
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[{"v":301.0675,"d":"301.06750"},"C7H17N3O8P"]
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[{"v":302.0943,"d":"302.09430"},"C20H14O3"]
[{"v":302.1114,"d":"302.11140"},"C12H18N2O7"]
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[{"v":302.2457,"d":"302.24570"},"C17H34O4"]
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[{"v":304.0583,"d":"304.05830"},"C15H12O7"]
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[{"v":304.1019,"d":"304.10190"},"C10H16N4O7"]
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[{"v":305.0284,"d":"305.02840"},"C12H7N3O7"]
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[305.07381,"C17H17NCl2"]
[305.07919,"C12H12N7OCl"]
[305.08187,"C16H16NO3Cl"]
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[305.10117,"C14H15N3O5"]
[305.10454,"C11H19N3O5S"]
[{"v":305.1223,"d":"305.12230"},"C11H19N3O7"]
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[{"v":306.0088,"d":"306.00880"},"C8H18O4S4"]
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[307.04563,"C15H8F3NO3"]
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[{"v":307.0692,"d":"307.06920"},"C14H13NO7"]
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[307.08783,"C15H17NO4S"]
[{"v":307.0912,"d":"307.09120"},"C12H21NO4S2"]
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[308.04096,"C9H13N2O8P"]
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[308.08287,"C17H13N4Cl"]
[{"v":308.0872,"d":"308.08720"},"C13H18O7[Na+]"]
[308.08961,"C15H16O7"]
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[308.19069,"C19H29OCl"]
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[{"v":309.0817,"d":"309.08170"},"C10H19N3O4S2"]
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[{"v":309.1437,"d":"309.14370"},"C13H19N5O4"]
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[310.08729,"C18H15N2OCl"]
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[310.12185,"C20H14N4"]
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[{"v":310.2508,"d":"310.25080"},"C19H34O3"]
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[311.00915,"C12H10F3NOCl2"]
[311.06096,"C9H17N3O5S2"]
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[{"v":311.1005,"d":"311.10050"},"C14H17NO7"]
[311.11339,"C11H22NO7P"]
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[311.13689,"C15H21NO6"]
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[311.18853,"C20H25NO2"]
[311.22491,"C21H29NO"]
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[312.02244,"C9H16N2O5Se"]
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[{"v":312.0706,"d":"312.07060"},"C11H12N4O7"]
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[{"v":312.1878,"d":"312.18780"},"C24H24"]
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[313.26169,"C18H35NO3"]
[313.33447,"C20H43NO"]
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[314.05152,"C8H15N2O9P"]
[314.05892,"C10H19O7PS"]
[314.06128,"C17H14O4S"]
[314.06222,"C17H12FN2OCl"]
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[314.07251,"C16H14N2O3S"]
[314.07904,"C17H14O6"]
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[{"v":314.0921,"d":"314.09210"},"C15H19O5Cl"]
[314.11274,"C14H14N6O3"]
[314.11542,"C18H18O5"]
[314.14127,"C13H22N4O3S"]
[314.15181,"C19H22O4"]
[314.15498,"C19H23N2Cl"]
[314.15902,"C13H22N4O5"]
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[{"v":314.2821,"d":"314.28210"},"C19H38O3"]
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[315.02739,"C14H9F3NO2Cl"]
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[315.10012,"C11H17N5O4S"]
[315.11067,"C17H17NO5"]
[315.12528,"C13H21N3O4S"]
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[315.24096,"C17H33NO4"]
[315.26745,"C20H33N3"]
[315.27734,"C18H37NO3"]
[315.93801,"C14H8Cl4"]
[315.98246,"C14H11O2Cl3"]
[{"v":316.0583,"d":"316.05830"},"C16H13O7"]
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[316.07673,"C20H13N2Cl"]
[316.09333,"C18H17FO2S"]
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[316.13107,"C18H20O5"]
[316.13828,"C12H20N4O6"]
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[316.15691,"C13H24N4O3S"]
[316.16746,"C19H24O4"]
[316.17467,"C13H24N4O5"]
[{"v":316.1859,"d":"316.18590"},"C12H24N6O4"]
[316.20384,"C20H28O3"]
[316.21106,"C14H28N4O4"]
[316.24023,"C21H32O2"]
[{"v":316.2436,"d":"316.24360"},"C18H36O2S"]
[316.26136,"C18H36O4"]
[316.27662,"C22H36O"]
[316.29775,"C19H40O3"]
[316.94133,"C12H6NO3Cl3"]
[317.00577,"C10H12N3O3PS2"]
[317.03889,"C8H14N3O7P[Na+]"]
[317.05119,"C8H16NO10P"]
[317.06234,"C12H10F3N3O4"]
[{"v":317.1223,"d":"317.12230"},"C12H19N3O7"]
[317.12632,"C17H19NO5"]
[317.13353,"C11H19N5O6"]
[317.14093,"C13H23N3O4S"]
[317.15869,"C13H23N3O6"]
[317.16271,"C18H23NO4"]
[317.16405,"C19H19N5"]
[317.16992,"C12H23N5O5"]
[317.17394,"C17H23N3O3"]
[317.19507,"C14H27N3O5"]
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[317.21435,"C23H27N"]
[317.23548,"C20H31NO2"]
[317.25929,"C20H33N2O"]
[317.27186,"C21H35NO"]
[{"v":317.2831,"d":"317.28310"},"C20H35N3"]
[317.29299,"C18H39NO3"]
[317.92837,"C7H9O6P2ClS"]
[317.95366,"C14H10Cl4"]
[{"v":318.0352,"d":"318.03520"},"C8H15O11P"]
[318.03757,"C15H10O8"]
[318.06406,"C18H10N2O4"]
[318.07315,"C16H19BrN2"]
[{"v":318.073944,"d":"318.07394"},"C16H14O7"]
[318.07395,"C16H14O7"]
[318.08921,"C20H14O4"]
[318.09575,"C17H19N2ClS"]
[318.11034,"C17H18O6"]
[318.11755,"C11H18N4O7"]
[318.13281,"C15H18N4O4"]
[318.14673,"C18H22O5"]
[318.15393,"C12H22N4O6"]
[318.15551,"C15H21F3N2O2"]
[318.15583,"C16H31OBr"]
[318.16517,"C11H22N6O5"]
[318.16919,"C16H22N4O3"]
[318.18311,"C19H26O4"]
[318.19032,"C13H26N4O5"]
[318.20424,"C16H30O6"]
[318.21949,"C20H30O3"]
[318.25588,"C21H34O2"]
[318.27082,"C18H30D4O4"]
[319.01669,"C16H11NO2Cl2"]
[319.09484,"C13H14N7OCl"]
[319.09906,"C15H17N3O3S"]
[319.10156,"C11H17N3O8"]
[319.11682,"C15H17N3O5"]
[319.12019,"C12H21N3O5S"]
[319.13322,"C16H18FN3O3"]
[319.13795,"C12H21N3O7"]
[319.14197,"C17H21NO5"]
[319.15321,"C16H21N3O4"]
[319.15658,"C13H25N3O4S"]
[319.16846,"C20H21N3O"]
[319.17434,"C13H25N3O6"]
[319.18153,"C18H26N3Cl"]
[319.25113,"C20H33NO2"]
[319.89654,"C12H4O2Cl4"]
[319.96606,"C10H8O8S2"]
[320.03059,"C12H17O4PS2"]
[320.04515,"C16H13O5Cl"]
[320.05322,"C15H12O8"]
[320.06848,"C19H12O5"]
[320.08424,"C9H14N5O8"]
[{"v":320.0896,"d":"320.08960"},"C16H16O7"]
[320.10486,"C20H16O4"]
[320.11544,"C11H20N4O5S"]
[320.11609,"C19H16N2O3"]
[320.12197,"C12H20N2O8"]
[320.12599,"C17H20O6"]
[320.12847,"C15H17FN4O3"]
[{"v":320.1332,"d":"320.13320"},"C11H20N4O7"]
[320.14713,"C14H24O8"]
[320.15183,"C12H24N4O4S"]
[320.15431,"C19H25O2Cl"]
[320.16238,"C18H24O5"]
[320.16958,"C12H24N4O6"]
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[{"v":321.0817,"d":"321.08170"},"C11H19N3O4S2"]
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[{"v":321.1536,"d":"321.15360"},"C12H23N3O7"]
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[{"v":324.032,"d":"324.03200"},"C16H14O3Cl2"]
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[{"v":325.0782,"d":"325.07820"},"C18H13FN3Cl"]
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[{"v":325.1009,"d":"325.10090"},"C11H19NO10"]
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[{"v":325.175,"d":"325.17500"},"C14H23N5O4"]
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[{"v":326.0395,"d":"326.03950"},"C13H14N2O4S2"]
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[{"v":326.0708,"d":"326.07080"},"C18H15O4P"]
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[{"v":326.1114,"d":"326.11140"},"C14H18N2O7"]
[{"v":326.1213,"d":"326.12130"},"C12H22O10"]
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[{"v":326.1882,"d":"326.18820"},"C21H26O3"]
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[{"v":326.2821,"d":"326.28210"},"C20H38O3"]
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[{"v":327.1083,"d":"327.10830"},"C11H22NO8P"]
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[{"v":328.1019,"d":"328.10190"},"C12H16N4O7"]
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[{"v":328.1522,"d":"328.15220"},"C16H24O7"]
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[{"v":328.1859,"d":"328.18590"},"C13H24N6O4"]
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[{"v":329.0334,"d":"329.03340"},"C13H13N3O3Cl2"]
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[{"v":329.2831,"d":"329.28310"},"C21H35N3"]
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[331.06817,"C10H14N5O6P"]
[331.08446,"C20H14NO4"]
[331.08793,"C11H19NO9[Na+]"]
[331.10559,"C17H17NO6"]
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[331.28751,"C22H37NO"]
[{"v":332.011,"d":"332.01100"},"C8H14NO9S2"]
[332.02807,"C14H8N2O8"]
[332.05219,"C10H13N4O7P"]
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[332.05426,"C15H22OClBr"]
[332.06848,"C20H12O5"]
[332.07435,"C13H16O10"]
[{"v":332.0896,"d":"332.08960"},"C17H16O7"]
[332.09597,"C13H21N2O4PS"]
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[332.12599,"C18H20O6"]
[{"v":332.1332,"d":"332.13320"},"C12H20N4O7"]
[332.13509,"C16H29O2Br"]
[332.14239,"C19H21FO4"]
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[332.15835,"C14H24N2O7"]
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[332.27153,"C22H36O2"]
[{"v":333.0454,"d":"333.04540"},"C15H18NOCl3"]
[333.05566,"C20H12NO2Cl"]
[333.09946,"C12H19N3O6S"]
[333.10011,"C20H15NO4"]
[333.12845,"C11H19N5O7"]
[333.13247,"C16H19N3O5"]
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[333.13649,"C21H19NO3"]
[{"v":333.1536,"d":"333.15360"},"C13H23N3O7"]
[333.15762,"C18H23NO5"]
[333.16079,"C18H24N3OCl"]
[333.16886,"C17H23N3O4"]
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[333.17288,"C22H23NO2"]
[333.18999,"C14H27N3O6"]
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[334.05661,"C11H15N2O8P"]
[{"v":334.0665,"d":"334.06650"},"C9H19O11P"]
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[334.13109,"C12H22N4O5S"]
[334.14232,"C11H22N6O4S"]
[334.14885,"C12H22N4O7"]
[334.15074,"C16H31O2Br"]
[334.15804,"C19H23FO4"]
[334.16748,"C13H26N4O4S"]
[334.16813,"C21H22N2O2"]
[334.16995,"C20H27ClO2"]
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[334.19442,"C20H27FO3"]
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[{"v":334.2409,"d":"334.24090"},"C23H30N2"]
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[335.04062,"C11H15NO9P"]
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[335.06309,"C9H14N5O7P"]
[335.07872,"C11H17N3O7S"]
[335.07937,"C19H13NO5"]
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[335.10929,"C13H16F3N3O4"]
[335.11511,"C12H21N3O6S"]
[335.11576,"C20H18NO4"]
[335.13036,"C16H21N3O3S"]
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[335.14812,"C16H21N3O5"]
[335.15149,"C13H25N3O5S"]
[335.15936,"C15H21N5O4"]
[335.16675,"C17H25N3O2S"]
[335.17327,"C18H25NO5"]
[335.17644,"C18H26N3OCl"]
[335.18451,"C17H25N3O4"]
[335.18853,"C22H25NO2"]
[335.20966,"C19H29NO4"]
[335.91275,"C6H12N2O4Se2"]
[336.01646,"C12H8N4O6S"]
[336.03345,"C8H15N2O9P[Na+]"]
[{"v":336.0585,"d":"336.05850"},"C15H10F6O2"]
[336.06339,"C19H12O6"]
[336.07398,"C10H16N4O7S"]
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[336.09978,"C20H16O5"]
[336.11036,"C11H20N4O6S"]
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[336.14739,"C20H20N2O3"]
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[336.20491,"C18H28N2O4"]
[336.21007,"C20H29FO3"]
[336.23006,"C20H32O4"]
[336.26645,"C21H36O3"]
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[337.03848,"C15H13N3O2Cl2"]
[337.04492,"C8H15N7O2S3"]
[337.05627,"C11H16NO9P"]
[337.06751,"C10H16N3O8P"]
[337.07977,"C15H15NO8"]
[337.09437,"C11H19N3O7S"]
[337.09502,"C19H15NO5"]
[{"v":337.113,"d":"337.11300"},"C12H23N3O4S2"]
[337.11615,"C16H19NO7"]
[337.12739,"C15H19N3O6"]
[337.13076,"C12H23N3O6S"]
[337.13141,"C20H19NO4"]
[337.13728,"C13H23NO9"]
[337.14264,"C19H19N3O3"]
[337.14379,"C16H20FN3O4"]
[337.16377,"C16H23N3O5"]
[337.16779,"C21H23NO3"]
[337.17047,"C24H22N2"]
[337.17501,"C15H23N5O4"]
[337.17903,"C20H23N3O2"]
[337.18892,"C18H27NO5"]
[337.20418,"C22H27NO2"]
[337.25363,"C21H37NCl"]
[338.03894,"C9H13N3O9P"]
[338.04497,"C13H12N6OCl2"]
[338.05152,"C10H15N2O9P"]
[338.06275,"C9H15N4O8P"]
[338.07186,"C10H18N4O5S2"]
[338.07502,"C14H14N2O8"]
[338.07904,"C19H14O6"]
[338.08221,"C19H15N2O2Cl"]
[338.10017,"C16H18O8"]
[338.11542,"C20H18O5"]
[338.12244,"C24H20P"]
[338.12666,"C19H18N2O4"]
[338.13656,"C17H22O7"]
[{"v":338.1478,"d":"338.14780"},"C16H22N2O6"]
[338.15181,"C21H22O4"]
[338.16304,"C20H22N2O3"]
[338.17294,"C18H26O6"]
[{"v":338.1882,"d":"338.18820"},"C22H26O3"]
[338.19943,"C21H26N2O2"]
[338.20574,"C20H28F2O2"]
[338.20933,"C19H30O5"]
[338.22572,"C20H31FO3"]
[338.24571,"C20H34O4"]
[338.26097,"C24H34O"]
[338.31848,"C22H42O2"]
[338.99301,"C6H13NO11S2"]
[339.04677,"C9H14N3O9P"]
[339.05588,"C10H17N3O6S2"]
[339.09226,"C11H21N3O5S2"]
[339.09543,"C15H17NO8"]
[339.09879,"C12H21NO8S"]
[339.10665,"C14H17N3O7"]
[339.12528,"C15H21N3O4S"]
[339.14304,"C15H21N3O6"]
[339.14706,"C20H21NO4"]
[339.15427,"C14H21N5O5"]
[339.17942,"C16H25N3O5"]
[339.18344,"C21H25NO3"]
[339.19065,"C15H25N5O4"]
[339.21983,"C22H29NO2"]
[339.23106,"C21H29N3O"]
[339.27734,"C20H37NO3"]
[339.35013,"C22H45NO"]
[339.87831,"C12H5OCl5"]
[339.99606,"C6H14O12P2"]
[340.00966,"C12H9N2O8P"]
[340.02692,"C16H14O4Cl2"]
[340.07944,"C15H16O9"]
[340.09067,"C14H16N2O8"]
[340.09469,"C19H16O6"]
[340.09538,"C12H16N6O4S"]
[340.10057,"C12H20O11"]
[340.13107,"C20H20O5"]
[340.13695,"C13H24O10"]
[340.14231,"C19H20N2O4"]
[340.14952,"C13H20N6O5"]
[340.15871,"C20H21FN2O2"]
[340.16094,"C20H24N2OS"]
[340.16746,"C21H24O4"]
[340.17467,"C15H24N4O5"]
[340.17869,"C20H24N2O3"]
[{"v":340.1859,"d":"340.18590"},"C14H24N6O4"]
[340.18993,"C19H24N4O2"]
[340.20385,"C22H28O3"]
[340.21106,"C16H28N4O4"]
[340.24023,"C23H32O2"]
[340.24137,"C20H33FO3"]
[340.25146,"C22H32N2O"]
[340.25517,"C20H28D4O4"]
[340.26136,"C20H36O4"]
[340.29775,"C21H40O3"]
[340.33413,"C22H44O2"]
[340.98578,"C14H9NO5Cl2"]
[341.05355,"C17H11NO7"]
[341.06978,"C15H17N3O2Cl2"]
[341.10204,"C18H19N3S2"]
[341.10454,"C14H19N3O5S"]
[341.12395,"C12H24NO8P"]
[341.12632,"C19H19NO5"]
[{"v":341.1322,"d":"341.13220"},"C12H23NO10"]
[341.13353,"C13H19N5O6"]
[341.14093,"C15H23N3O4S"]
[341.14879,"C17H19N5O3"]
[341.16034,"C13H28NO7P"]
[341.16271,"C20H23NO4"]
[341.16992,"C14H23N5O5"]
[341.19672,"C14H32NO6P"]
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[{"v":342.3372,"d":"342.33720"},"C21H44NO2"]
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[{"v":344.0896,"d":"344.08960"},"C18H16O7"]
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[{"v":344.1332,"d":"344.13320"},"C13H20N4O7"]
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[{"v":344.2172,"d":"344.21720"},"C14H28N6O4"]
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[{"v":344.3443,"d":"344.34430"},"C25H44"]
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[{"v":345.2376,"d":"345.23760"},"C15H31N5O4"]
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[{"v":346.1352,"d":"346.13520"},"C12H24N2O8[Na+]"]
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[{"v":347.1441,"d":"347.14410"},"C12H21N5O7"]
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[{"v":348.0471,"d":"348.04710"},"C10H13N4O8P"]
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[{"v":348.106995,"d":"348.10700"},"C15H16N4O6"]
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[{"v":348.1645,"d":"348.16450"},"C13H24N4O7"]
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[{"v":348.3756,"d":"348.37560"},"C25H48"]
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[{"v":349.1056,"d":"349.10560"},"C11H19N5O6S"]
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[{"v":349.113,"d":"349.11300"},"C13H23N3O4S2"]
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[{"v":349.175,"d":"349.17500"},"C16H23N5O4"]
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[{"v":350.1882,"d":"350.18820"},"C23H26O3"]
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[{"v":351.1293,"d":"351.12930"},"C21H21NO2S"]
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[{"v":352.1239,"d":"352.12390"},"C12H24N4O4S2"]
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[{"v":352.4069,"d":"352.40690"},"C25H52"]
[{"v":352.9615,"d":"352.96150"},"C14H9N3Cl2S2"]
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[{"v":353.1223,"d":"353.12230"},"C15H19N3O7"]
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[{"v":353.2063,"d":"353.20630"},"C16H27N5O4"]
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[{"v":354.0538,"d":"354.05380"},"C16H16N2O3Cl2"]
[{"v":354.0562,"d":"354.05620"},"C19H14O5S"]
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[{"v":354.0587,"d":"354.05870"},"C15H14O10"]
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[{"v":354.3134,"d":"354.31340"},"C22H42O3"]
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[{"v":355.0048,"d":"355.00480"},"C12H15NO5Cl2S"]
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[{"v":355.1396,"d":"355.13960"},"C13H26NO8P"]
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[{"v":356.2327,"d":"356.23270"},"C21H31F3O"]
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[357.12845,"C13H19N5O7"]
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[{"v":358.0801,"d":"358.08010"},"C17H14N2O7"]
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[{"v":358.2508,"d":"358.25080"},"C23H34O3"]
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[{"v":359.2281,"d":"359.22810"},"C14H29N7O4"]
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[{"v":360.0423,"d":"360.04230"},"C10H18NO9S2"]
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[{"v":360.1209,"d":"360.12090"},"C19H20O7"]
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[{"v":360.1645,"d":"360.16450"},"C14H24N4O7"]
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[{"v":360.2314,"d":"360.23140"},"C23H28N4"]
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[{"v":361.0717,"d":"361.07170"},"C18H16NO5Cl"]
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[361.87572,"C12H8Cl6"]
[361.97796,"C6H14O11P2[Na+]"]
[{"v":361.978,"d":"361.97800"},"C6H14O12P2[Na+]"]
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[975.29792,"C35H60N7O17P3S"]
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[987.26155,"C35H56N7O18P3S"]
[987.31556,"C36H59N3O27[Na+]"]
[987.75861,"C55H105NO13"]
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[988.48792,"C48H76O21"]
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[998.34381,"C37H62N2O29"]
[998.36066,"C44H64O24[Na+]"]
[998.48981,"C43H85O19P3"]
[998.73634,"C67H98O6"]
[998.83024,"C66H110O6"]
[998.92414,"C65H122O6"]
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{"sheet":"TOOLS","index":12,"n_rows":10,"n_cols":16,"rows_kept":10,"merged":[[2,1,2,2]],"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 names here:","Database lookup from name",null,"Exact Mass calculator","Specific sample:","00GMS228",1,null,"Enter mass here:","Lookup mass in Database","Calculate mass error","Database lookup from formula","DB lookup from name","Formula Validity","Atom count","Nat. Isotope abundance"]
["Metabolite","sRT","Formula","Exact Mass","RT found","Intensity","ppm",null,"Mass","Formula","ppm","Metabolite","cRT","5 Au rules","N","C"]
["L-Glutamine",16.62,"C5H10N2O3",146.069143,"=mzMatchLookupRT(D5,OFFSET(MZmatch!$B:$B,,$G$3),B5)","=mzMatchLookupPEAK(D5,OFFSET(MZmatch!$B:$B,,$G$3),B5)","=mzMatchLookupPPM(D5,OFFSET(MZmatch!$B:$B,,$G$3),B5)",null,146.0689,"C5H10N2O3",{"v":-1.7,"d":"-1.70"},"L-Glutamine",15.789243624578022,"VALID",2,0.05499999999999999]
["L-lysine",null,"C6H14N2O2",146.105528]
[null,null,"C3H7NO",73.052764]
[null,null,"C3H7N2O",87.05583800000001]
[{"$nulls":3},0]
[null,null,"C3H7NO"]

{"sheet":"Example","index":13,"n_rows":2000,"n_cols":19,"rows_kept":2000,"hidden":true,"flags":["formulas_cached_only"]}
[null,"RT","blank_1","Ctrl_1","Ctrl_2","Ctrl_3","DrugA_1","DrugA_2","DrugA_3","DrugB_1","DrugB_2","DrugB_3","Stds_1","Stds_2","identification","relation.id","relation.ship","codadw","charge"]
[78.01404362,502.0584,0,485415.9063,479307.3125,507759.125,{"v":13000000,"d":"1.30E+07"},{"v":10100000,"d":"1.01E+07"},{"v":10700000,"d":"1.07E+07"},2363728,1602384.5,1591893.625,{"v":58500000,"d":"5.85E+07"},{"v":79800000,"d":"7.98E+07"},"HMDB02151,  CONTAMINANTDB_0009",0,"bp",0.987175788,1]
[80.00972991,502.184365,0,18138.29688,19767.83203,20674.89648,655816.3125,520515.3438,555581.1875,108621.3047,64133.71875,74799.42969,3091730.25,4212382,null,0,"77.99+H2",0.990772821]
[156.0278536,503.8151978,0,0,0,0,79476.61719,73921.99219,73900.125,0,6260.839355,8096.924316,260351.0313,423531.875,null,0,"DMSO",0.979652603]
[79.01726786,503.6472046,0,0,7680.580078,6812.960938,280794.4375,226435.8906,229051.3906,36877.49609,22855.92383,22420.0918,1324404.5,1789341.125,null,0,"bp|C13 isotope #1",0.98815819]
[119.0404979,502.7825456,0,21279.19922,21592.62891,26222.69727,395054.4375,342612.0938,367677.2813,93097.35156,53103.58594,63812.83203,841258.25,999674.25,"CONTAMINANTDB_0027",0,"2M+ACN+H",0.989786223]
[78.01148438,499.5237465,0,0,0,0,132087.5,90647.6875,77324.75,17650.2207,19435.63867,12463.32227,606049.125,974051.4375,null,0,"centroid artefact",0.802461734]
[78.01200126,501.1933784,0,0,0,0,147281.7344,81441.17969,99349.60156,22041.94141,9216.498047,11840.86133,659813.125,957048.125,null,0,"centroid artefact",0.942546604]
[78.01577893,503.1165728,0,0,0,0,108772.625,86900.875,74341.82031,23195.48828,0,11481.30078,450737.4688,881005.6875,null,0,"centroid artefact",0.800432706]
[78.01664019,501.542881,0,0,0,0,86551.89844,81822.10156,90285.28125,25581.58984,18040.15625,14279.4248,381254.125,839960.625,null,0,"centroid artefact",0.917295864]
[78.01618236,504.4137497,0,0,0,0,115725.7656,90569.375,82164.54688,20789.86914,19314.49414,10091.19531,704214.8125,802519.25,null,0,"centroid artefact",0.919844476]
[78.01238606,503.328574,0,0,0,0,103337.1875,85732.42969,78591.05469,15077.45996,9407.833008,0,659813.125,505918.2813,null,0,"centroid artefact",0.858801815]
[78.0171424,503.0770046,0,0,0,0,87476.83594,70318.74219,80262.32031,0,17793.5918,8694.147461,610103.3125,638286.9375,null,0,"centroid artefact",0.954924894]
[79.01331868,502.6092529,0,0,0,0,93961.92969,66493.72656,77136.76563,14897.91309,7643.452148,8657.595703,402306.625,546099.1875,null,0,"potential bp",0.982387691]
[78.01946869,502.9211629,0,0,0,0,80902.125,43658.84766,48616.54297,13186.70313,0,0,404154.0625,538729.25,null,0,"centroid artefact",0.841976941]
[78.0110377,502.9500008,0,0,0,0,91676.23438,71785.42188,68762.66406,15836.89063,8565.257813,9801.102539,333008.1563,532604.875,null,0,"centroid artefact",0.927998068]
[78.01808776,504.382,0,0,0,0,62944.00391,61725.57422,53566.08594,10963.5127,12180.70117,10286.29199,528263.375,445290.7813,null,0,"centroid artefact",0.966987073]
[78.00912708,500.6906281,0,0,0,0,77312.625,50209.88281,48760.38672,9756.604492,9971.96875,8890.331055,259953.2031,474743.4688,null,0,"centroid artefact",0.950308462]
[78.01851456,503.8345686,0,0,0,0,62314.53906,46964.12891,46992.41406,16063.76172,12643.6875,0,436404.125,470864,null,0,"centroid artefact",0.933507068]
[78.0100264,502.460125,0,0,0,0,61283.23828,48186.78906,76670.17188,16148.12012,10238.52734,12291.86914,276135.0313,459101.7813,null,0,"centroid artefact",0.976207351]
[78.00962305,502.3628337,0,0,0,0,52760.36328,53498.41797,49599.94141,0,6618.252441,0,424934.875,434425.4375,null,0,"centroid artefact",0.962648054]
[78.01902258,503.0191231,0,0,0,0,79476.61719,73921.99219,73900.125,0,6260.839355,8096.924316,260351.0313,423531.875,null,0,"centroid artefact",0.950792082]
[78.01995753,502.3088597,0,0,0,0,79476.61719,73921.99219,73900.125,0,6260.839355,8096.924316,260351.0313,423531.875,null,0,"centroid artefact",0.809220869]
[78.03295607,503.8757515,0,0,0,0,64529.66016,51960.49219,53707.62109,10442.80273,8571.074219,7581.780762,295247.6875,421293,null,0,"centroid artefact",0.979099447]
[77.99516445,502.7342529,0,0,0,0,69932.85156,54437.78906,55102.20703,11806.75293,7385.263672,7115.961426,316401.5938,415727.1563,null,0,"centroid artefact",0.971210417]
[78.00869152,503.6851654,0,0,0,0,53149.50391,76516.74219,44501.97656,0,7640.642578,0,397192.125,388544.6563,null,0,"centroid artefact",0.813890046]
[78.02092867,502.9642029,0,0,0,0,46212.1875,56011.0625,37685.34766,0,0,0,209313.875,379831.7813,null,0,"centroid artefact",0.892817781]
[77.99515396,506.7617493,0,0,0,0,0,0,55102.20703,11806.75293,0,0,316401.5938,362205.1875,null,0,"centroid artefact",0.946215906]
[78.02053067,503.9482498,0,0,0,0,69166.6875,39181.55078,40418.66406,11945.08398,5369.992676,4606.887695,320390.0625,359531.5,null,0,"centroid artefact",0.938339651]
[78.00685033,503.9730042,0,0,0,0,0,51944.75,49260.375,0,0,7813.42334,176429.8281,353456.1875,null,0,"centroid artefact",0.93208887]
[78.0072649,502.6592843,0,0,0,0,0,37146.95313,33668.69141,5718.15918,8165.497559,7813.42334,320710.4375,345227.5625,null,0,"centroid artefact",0.838179275]
[78.00818917,501.328832,0,0,0,0,73542.85938,37999.33594,51630.31641,0,4761.84668,0,221627.3281,296407.125,null,0,"centroid artefact",0.931753167]
[78.02138387,504.2116648,0,0,0,0,46284.82422,32343.59961,32484.88672,7658.989746,0,0,191849.2656,268319.3125,null,0,"centroid artefact",0.841574602]
[78.02281852,502.6069997,0,0,0,0,0,32173.44336,44066.33594,10830.41797,7490.348633,0,260884.125,196530.4063,null,0,"centroid artefact",0.818094567]
[78.00351967,503.1701965,0,0,0,0,28387.74805,21212.375,39432.125,0,0,0,199428.7188,258151.9531,null,0,"centroid artefact",0.906773555]
[78.02666892,504.404007,0,0,0,0,0,0,0,0,0,0,177508.0625,255365.5,null,0,"centroid artefact",0.888204757]
[78.006333,503.4244254,0,0,0,0,51588.1875,46524.61328,39727.33594,0,6167.691406,4339.320313,232054.2813,248666.5938,null,0,"centroid artefact",0.810718432]
[78.02474372,502.6142029,0,0,0,0,25082.51758,20928.11914,22334.70703,0,0,0,179368.4375,243671.625,null,0,"centroid artefact",0.900755708]
[78.07083385,502.8771449,0,0,0,0,31401.64844,28967.46094,23881.6543,4829.960449,0,3559.100586,176604,230428.5313,null,0,"potential bp",0.951073579]
[78.0044605,501.1100006,0,0,0,0,50498.38281,26431.78516,25533.89844,0,0,2868.894287,146101.6719,222281.0625,null,0,"centroid artefact",0.909706881]
[78.00301436,503.4343363,0,0,0,0,20638.68945,20355.69336,22187.73633,3800.139404,0,0,104819.5703,214153.4063,null,0,"centroid artefact",0.931836265]
[78.02377031,502.6328328,0,0,0,0,33915.82813,25274.13672,23588.88867,5283.574219,0,0,212815.9688,172490.25,null,0,"centroid artefact",0.871285574]
[78.02235314,503.4105957,0,0,0,0,61836.03125,53838.95313,34876.94531,0,0,0,190638.7656,205583.3906,null,0,"centroid artefact",0.966257357]
[78.02326867,499.7619985,0,0,0,0,37719.51953,27249.37305,35990.56641,0,0,3772.780273,202488.5313,195969.9688,null,0,"centroid artefact",0.921629272]
[78.02697193,498.9809952,0,0,0,0,44141.375,23915.03516,22530.20703,0,0,0,0,193426.5781,null,0,"centroid artefact",0.869291739]
[78.02801591,501.7705933,0,0,0,0,35638.57031,16435.44922,16544.73438,0,0,0,138938,191814.7813,null,0,"centroid artefact",0.915566931]
[78.00145012,505.7034912,0,0,0,0,0,36869.26563,0,6278.788574,0,0,152665.8438,191603.7813,null,0,"centroid artefact",0.929646394]
[78.00068243,504.4366659,0,0,0,0,18291.44727,17466.76953,15752.93457,2742.806885,0,0,104698.0078,188095.9063,null,0,"centroid artefact",0.834881854]
[78.00024514,503.4886678,0,0,0,0,0,0,15174.91602,0,0,0,142237.8594,185772.5625,null,0,"centroid artefact",0.916599568]
[158.0234812,506.5930023,0,0,0,0,0,0,0,0,0,0,122600.2734,184036.5469,null,0,"DMSO|S34 isotope #1",0.970589424]
[78.0284683,502.431604,0,0,0,0,18792.24023,14666.79199,14532.78027,0,0,0,84043.29688,182403.25,null,0,"centroid artefact",0.916965588]
[77.95733391,501.7411702,0,0,0,0,26868.49609,27657.10156,24141.14453,0,0,3128.1875,175296.125,169612.6875,null,0,"fragment?",0.962206567]
[78.02420574,502.939326,0,0,0,0,32164.30078,24666.41406,30548.01172,6579.961914,0,0,147876.8281,172490.25,null,0,"centroid artefact",0.888806671]
[78.02988699,503.1980042,0,0,0,0,16992.74023,22395.3125,14789.5293,0,0,0,131575.1406,170941.4375,null,0,"centroid artefact",0.930707237]
[78.02894245,504.3599976,0,0,0,0,17986.02734,15310.58887,14313.23926,0,0,0,117147.375,170838.375,null,0,"centroid artefact",0.938311064]
[78.03035328,503.239801,0,0,0,0,16037.36133,16272.22754,14194.15918,0,0,0,68288.16406,163774.6563,null,0,"centroid artefact",0.95819318]
[78.03082605,502.6030045,0,0,0,0,17201.39453,0,13025.47363,0,0,0,75140.29688,153886.375,null,0,"centroid artefact",0.965490425]
[77.99688961,505.4560038,0,0,0,0,11932.97949,0,0,0,0,0,94277.625,150369.3438,null,0,"centroid artefact",0.889611862]
[78.03131442,499.4903992,0,0,0,0,18915.08008,13873.37305,12494.2666,0,0,0,62664.66016,146497.8438,null,0,"centroid artefact",0.920587941]
[77.99926976,502.5891968,0,0,0,0,24248.05664,14582.27344,16276.05566,0,0,0,85358.04688,143001.9375,null,0,"centroid artefact",0.961577855]
[78.03177153,504.2494019,0,0,0,0,15607.00781,13770.88477,21280.7168,0,0,0,63145.94531,140990.6719,null,0,"centroid artefact",0.923263635]
[78.00256832,506.8623901,0,0,0,0,23872.56445,18857.33594,20277.9043,0,0,0,126585.5,140032.0625,null,0,"80.02-H2",0.956121934]
[80.01806561,502.9505005,0,0,0,0,25411.8125,17936.88867,18986.43945,4088.724121,0,0,107783.1484,138130.9531,null,0,"78.00+H2",0.978900125]
[78.035076,504.8901917,0,0,0,0,11591.9541,19498.52148,11576.6084,0,0,0,80422.98438,135298.6563,null,0,"centroid artefact",0.911754091]
[78.03648367,501.2340088,0,0,0,0,11722.56836,0,11185.65234,0,0,0,73614.78125,129467.4063,null,0,"centroid artefact",0.890712712]
[77.99974612,503.7734009,0,0,0,0,24279.6543,29659.05859,16491.31641,0,0,0,85197.36719,122298.7031,null,0,"centroid artefact",0.960153956]
[78.0384064,501.4031982,0,0,0,0,10979.44238,8602.871094,8215.779297,0,0,0,46431.97266,114666.1719,null,0,"centroid artefact",0.9353372]
[78.03791391,506.0812531,0,0,0,0,11268.75391,0,16633.54883,0,0,0,60146.54297,111718.9141,null,0,"centroid artefact",0.848049243]
[78.03880459,503.6432007,0,0,0,0,14262.27734,8645.077148,13695.33594,0,0,0,69229.9375,105389.4922,null,0,"centroid artefact",0.876072472]
[78.03935555,504.8500061,0,0,0,0,10851.93066,7623.303223,8101.203613,0,0,0,45900.87109,103977.3203,null,0,"centroid artefact",0.906812051]
[77.99644286,502.2074966,0,0,0,0,15528.00586,0,11169.53711,0,0,0,65411.71094,103184.8672,null,0,"centroid artefact",0.972986947]
[78.04025547,504.0550003,0,0,0,0,11849.9043,0,9094.12793,0,0,0,64302.94531,100154.1797,null,0,"centroid artefact",0.861262572]
[78.04087043,501.6835938,0,0,0,0,12320.06445,13077.64941,13141.02539,0,0,0,66734.94531,98437.46094,null,0,"centroid artefact",0.932918433]
[78.04218268,503.4837952,0,0,0,0,8762.213867,7396.213379,7742.92627,0,0,0,63052.4375,98244,null,0,"centroid artefact",0.934186792]
[78.04265339,502.8997498,0,0,0,0,9371.915039,7692.686523,6180.362305,0,0,0,0,93656.67188,null,0,"centroid artefact",0.88226295]
[78.04600097,504.8146667,0,0,0,0,0,0,6428.40918,0,0,0,52237.94922,88730.00781,null,0,"centroid artefact",0.847821411]
[78.04637142,506.0252533,0,0,0,0,8054.465332,0,6964.478027,0,0,0,47567.3125,85253.04688,null,0,"centroid artefact",0.82186233]
[78.03604149,501.6575012,0,0,0,0,12277.95117,0,9463.620117,0,0,0,58973.76172,84543.71875,null,0,"centroid artefact",0.869144322]
[157.0310534,506.5930023,0,0,0,0,0,0,0,0,0,0,60334.92578,82995.28125,null,0,"DMSO|C13 isotope #1",0.940228002]
[77.99409055,504.4472046,0,0,0,0,12005.18359,10498.51465,13139.84082,0,0,0,64476.875,81544.07031,null,0,"80.01-H2",0.970250192]
[77.99315706,505.2899984,0,0,0,0,17534.6582,0,0,0,0,0,62223.69141,81227.75,null,0,"centroid artefact",0.973743254]
[77.9935864,500.6356608,0,0,0,0,10991.83789,0,0,0,0,0,60174.51563,79738.22656,null,0,"centroid artefact",0.978330423]
[78.04871252,501.2672501,0,0,0,0,10688.12598,10826.32227,0,0,0,0,47863.53125,77920.33594,null,0,"centroid artefact",0.840187471]
[77.93842325,502.2753398,0,0,0,0,0,0,9804.331055,0,0,0,76097.78125,77400.75781,null,0,"fragment?",0.9393134]
[78.03696875,503.5348022,0,0,0,0,11679.3916,10208.38184,8726.160156,0,0,0,75410.92188,66888.38281,null,0,"centroid artefact",0.920702622]
[77.99265796,502.3476664,0,0,0,0,11695.43555,0,0,0,0,0,60448.00781,75378.9375,null,0,"centroid artefact",0.970874283]
[78.03413697,503.3839966,0,0,0,0,13432.53711,10716.38281,11602.39941,0,0,0,48423.74219,75345.53125,null,0,"centroid artefact",0.919608272]
[78.05242396,505.8085022,0,0,0,0,0,0,0,0,0,0,50171.40625,74723.00781,null,0,"centroid artefact",0.839843816]
[77.99172285,504.0929972,0,0,0,0,15317.55273,0,0,0,0,0,54427.13281,73726.79688,null,0,"80.01-H2",0.978195196]
[77.98982371,503.2766724,0,0,0,0,10416.13477,0,0,0,0,0,50786.09375,72014.86719,null,0,"centroid artefact",0.970851028]
[77.99077943,506.3453267,0,0,0,0,11740.15234,0,0,0,0,0,48977.40234,70984.125,null,0,"80.01-H2",0.97838767]
[78.05393374,504.404007,0,0,0,0,0,0,0,0,0,0,49246.44531,65585.33594,null,0,"potential bp",0.863662218]
[81.01284863,505.7276713,0,0,0,0,0,4026.639648,0,0,0,0,38532.40234,64707.94922,null,0,"77.99+H2|C13 isotope #1",0.966640509]
[77.9894122,502.8320007,0,0,0,0,0,0,0,0,0,0,49337.79297,64677.50781,null,0,"centroid artefact",0.973251551]
[78.03983116,506.2106018,0,0,0,0,17732.10938,9913.790039,10056.40234,0,0,0,64302.94531,61665.41406,null,0,"centroid artefact",0.928900465]
[77.98700911,503.7189941,0,0,0,0,14087.59082,0,0,0,0,0,48191.14453,62992.46094,null,0,"centroid artefact",0.965767495]
[77.98281127,502.8320007,0,0,0,0,0,0,0,0,0,0,39342.01563,62058.20313,null,0,"centroid artefact",0.971407033]
[78.05638455,503.9043376,0,0,0,0,0,0,5000.077637,0,0,0,43814.32031,61923.21484,null,0,"potential bp",0.853175642]
[77.98469444,504.9409943,0,0,0,0,0,0,0,0,0,0,44237.42578,61486.04297,null,0,"centroid artefact",0.95136319]
[77.98794635,505.3133443,0,0,0,0,7972.466797,0,0,0,0,0,49160.35156,61481.59766,null,0,"80.00-H2",0.971557709]
[78.05305847,501.5406596,0,0,0,0,0,0,6513.423828,0,0,0,49258.22656,59841.82813,null,0,"centroid artefact",0.876727783]
[77.9861814,504.0929972,0,0,0,0,11611.0791,0,0,0,0,0,48838.79688,59189.25391,null,0,"centroid artefact",0.971054278]
[77.98420702,504.3536682,0,0,0,0,7845.827148,0,0,0,0,0,41660.49219,57392.76563,null,0,"centroid artefact",0.974075062]
[77.9855953,502.782664,0,0,0,0,7255.960938,0,0,0,0,0,41220.41797,56720.02344,null,0,"centroid artefact",0.967275598]
[77.98658368,504.9409943,0,0,0,0,0,0,0,0,0,0,44179.21094,56399.14063,null,0,"centroid artefact",0.968953998]
[77.98231686,506.848999,0,0,0,0,7738.330566,0,0,0,0,0,38795.51563,55383.625,null,0,"centroid artefact",0.963922742]
[77.98513381,505.2580058,0,0,0,0,6907.48291,0,0,0,0,0,41613.83203,54680.24609,null,0,"centroid artefact",0.965703025]
[78.05720479,501.9769999,0,0,0,0,0,9362.287109,0,0,0,0,47165.83984,54383.38672,null,0,"potential bp",0.952375104]
[77.98139315,506.8149923,0,0,0,0,8661.382813,0,0,0,0,0,36474.23828,53690.32422,null,0,"centroid artefact",0.971423178]
[77.9804397,503.3093363,0,0,0,0,6638.898438,0,0,0,0,0,42373.58984,51706.875,null,0,"centroid artefact",0.96062672]
[77.97998612,502.1284943,0,0,0,0,0,0,0,0,0,0,35288.40625,51088.48828,null,0,"centroid artefact",0.954422888]
[78.0602513,506.4350128,0,0,0,0,0,0,0,0,0,0,39871.60156,49226.74609,null,0,"potential bp",0.869226551]
[77.98093101,506.5930023,0,0,0,0,0,0,0,0,0,0,37805.25781,49059.49219,null,0,"centroid artefact",0.970954801]
[77.9763862,505.2052273,0,0,0,2447.444336,26612.55273,19019.55664,4259.452148,10151.58496,7637.710938,7686.73877,32743,47905.19141,null,0,"centroid artefact",0.969205599]
[77.9775942,503.6870015,0,0,0,0,6820.038574,0,0,0,0,0,34208.49219,47792.1875,null,0,"centroid artefact",0.960761399]
[80.00755672,504.0136719,0,0,0,0,9197.748047,0,0,0,0,0,27441.84961,47656.875,null,0,"77.99+H2",0.953910815]
[77.97292226,504.236496,0,0,0,0,0,0,0,0,0,0,33224.77344,47632.29688,null,0,"fragment?",0.944972146]
[77.97949448,506.1960042,0,0,0,0,7514.68457,0,0,0,0,0,35600.04688,46475.36328,null,0,"centroid artefact",0.958777501]
[78.05179706,500.9126282,0,0,0,0,23889.19727,19227.33984,18040.09961,11429.03906,8522.5625,8382.78418,29031.29688,46472.03906,null,0,"centroid artefact",0.936573862]
[78.05875898,504.8025055,0,0,0,0,0,0,0,0,0,0,39497.98047,46437.89844,null,0,"potential bp",0.868832178]
[78.06382713,504.6299947,0,0,0,0,0,0,5437.292969,0,0,0,37575.25,46332.19531,null,0,"potential bp",0.814172328]
[77.9765601,505.4947998,0,0,0,0,26612.55273,19019.55664,4259.452148,0,0,0,33735.16406,46323.1875,null,0,"centroid artefact",0.936694501]
[77.97572921,504.1553345,0,0,0,0,6619.535645,0,0,0,0,0,32212.59375,46205.78906,null,0,"centroid artefact",0.954129348]
[77.97904544,505.1885071,0,0,0,0,0,0,0,0,0,0,35469.70703,46070.40625,null,0,"centroid artefact",0.943260509]
[77.97812224,505.0616659,0,0,0,0,6707.032227,0,0,0,0,0,38770.28906,44582.58984,null,0,"centroid artefact",0.962367901]
[77.96963036,505.6450043,0,0,0,0,0,0,0,0,0,0,28839.84766,43657.86328,null,0,"fragment?",0.947644757]
[77.97527811,503.6220093,0,0,0,0,0,0,0,0,0,0,32081.43945,43537.3125,null,0,"centroid artefact",0.960777915]
[78.06299485,503.3939972,0,0,0,0,0,0,0,0,0,0,39080.73047,42582.66016,null,0,"potential bp",0.866592513]
[77.97009736,506.5930023,0,0,0,0,0,0,0,0,0,0,31185.69922,41979.25391,null,0,"fragment?",0.919216723]
[77.97242572,507.0380046,0,0,0,0,7636.664063,0,0,0,0,0,30039.59961,41784.32813,null,0,"fragment?",0.942123363]
[77.97481873,503.6556702,0,0,0,0,9577.833984,0,0,0,0,0,32838.52734,41771.37891,null,0,"fragment?",0.955283971]
[77.96776007,505.8769938,0,0,0,0,6061.101563,0,0,0,0,0,30846.84375,41395.94531,null,0,"fragment?",0.927663817]
[77.96868718,506.5930023,0,0,0,0,0,0,0,0,0,0,27142.28516,41323.46875,null,0,"fragment?",0.915462219]
[77.97193595,505.4776713,0,0,0,0,5541.799805,0,0,0,0,0,34014.47656,41070.33984,null,0,"fragment?",0.883499933]
[79.02001422,504.3430023,0,0,0,0,8643.719727,0,5207.19043,0,0,0,33698.5,40940.9375,null,0,"potential bp",0.949099655]
[77.96680426,502.8320007,0,0,0,0,0,0,0,0,0,0,26587.76563,40825.30469,null,0,"fragment?",0.892596028]
[77.97100318,505.9126689,0,0,0,0,7807.470703,0,0,0,0,0,28920.13477,40714.88281,null,0,"fragment?",0.96043418]
[77.97056884,506.7545013,0,0,0,0,0,0,0,0,0,0,28709.36328,39096.37109,null,0,"fragment?",0.932964141]
[78.06353535,502.6184998,0,0,0,0,0,0,0,0,0,0,39080.73047,32872.90234,null,0,"potential bp",0.879977415]
[77.96821539,504.9409943,0,0,0,0,0,0,0,0,0,0,30601.75586,39019.01563,null,0,"fragment?",0.919797456]
[77.96303288,505.1885071,0,0,0,0,0,0,0,0,0,0,25925.5,38855.77734,null,0,"fragment?",0.914934606]
[121.0362503,505.1296641,0,0,0,0,16361.22266,13642.24902,15370.56152,5051.527832,0,0,35540.54297,36425.0625,null,0,"2M+ACN+H|S34 isotope #1",0.954992832]
[77.95831551,505.1885071,0,0,0,0,0,0,0,0,0,0,25124.14258,36247.33203,null,0,"fragment?",0.861889092]
[77.96350723,504.236496,0,0,0,0,0,0,0,0,0,0,26829.75586,36094.79688,null,0,"fragment?",0.890009076]
[78.11979,506.6755066,0,0,0,0,0,0,0,0,0,0,22373.38672,36028.44141,null,0,"potential bp",0.86295373]
[77.96446038,506.375,0,0,0,0,6262.776855,0,0,0,0,0,24421.03711,35692.48828,null,0,"fragment?",0.940688271]
[77.96491626,502.8320007,0,0,0,0,0,0,0,0,0,0,25765.39258,35552.01953,null,0,"fragment?",0.917789584]
[77.96632822,502.8320007,0,0,0,0,0,0,0,0,0,0,27549.82227,35234.15625,null,0,"fragment?",0.936901954]
[77.96209476,506.5930023,0,0,0,0,0,0,0,0,0,0,26936.83789,35067.48438,null,0,"fragment?",0.846275733]
[78.07695892,501.9140015,0,0,0,0,0,0,0,0,0,0,34835.26563,26856.5,null,0,"potential bp",0.873018845]
[77.96068093,504.9409943,0,0,0,0,0,0,0,0,0,0,23298.27734,34220.54297,null,0,"fragment?",0.886655835]
[78.0760159,502.8320007,0,0,0,0,0,0,0,0,0,0,34154.5,28725.13867,null,0,"potential bp",0.915875118]
[77.96397686,505.7310028,0,0,0,0,0,0,0,0,0,0,23920.05664,33555.76563,null,0,"fragment?",0.892408053]
[77.95973636,504.9409943,0,0,0,0,0,0,0,0,0,0,27316.72852,33468.4375,null,0,"fragment?",0.868418953]
[77.96021185,505.1885071,0,0,0,0,0,0,0,0,0,0,25234.57813,33399.4375,null,0,"fragment?",0.885417291]
[78.07553093,505.8085022,0,0,0,0,0,0,0,0,0,0,33320.51563,27026.38086,null,0,"potential bp",0.91973062]
[77.96256613,503.5339966,0,0,0,0,0,0,0,0,0,0,25204.83203,33175.08203,null,0,"fragment?",0.879128252]
[77.95456144,505.9735107,0,0,0,0,0,0,0,0,0,0,22652.0625,33159.32422,null,0,"fragment?",0.875630625]
[120.0438273,502.8905945,0,0,0,0,15690.96973,10977.79395,12139.77441,0,0,0,33110.55469,31494.77344,"HMDB01366",0,"2M+ACN+H|C13 isotope #1",0.907856879]
[78.10327171,503.6220093,0,0,0,0,0,0,0,0,0,0,26700.64063,31862.0293,null,0,"potential bp",0.846554794]
[78.12075029,506.3495026,0,0,0,0,0,0,0,0,0,0,19273.30078,31543.03516,null,0,"potential bp",0.803854482]
[78.15993759,504.4850006,0,0,0,0,0,0,0,0,0,0,16657.51172,31360.19531,null,0,"potential bp",0.803579884]
[80.00654325,506.5930023,0,0,0,0,0,0,0,0,0,0,19271.59766,30409.83398,null,0,"77.99+H2",0.948698178]
[78.09855803,503.4609985,0,0,0,0,0,0,0,0,0,0,15510.07129,29160.60938,null,0,"potential bp",0.879139835]
[78.08627919,504.404007,0,0,0,0,0,0,0,0,0,0,27912.33203,24244.22852,null,0,"potential bp",0.868505345]
[78.15899822,505.8905029,0,0,0,0,0,0,0,0,0,0,19593.00586,26784.89453,null,0,"potential bp",0.851392546]
[78.0829079,502.6184998,0,0,0,0,0,0,0,0,0,0,17141.61719,26682.62695,null,0,"potential bp",0.850608135]
[78.11552202,506.4350128,0,0,0,0,0,0,0,0,0,0,13656.0127,26559.85156,null,0,"potential bp",0.916137826]
[80.00359681,505.9735107,0,0,0,0,0,0,0,0,0,0,15864.51074,26427.17188,null,0,"77.99+H2",0.81669368]
[78.07227306,504.6394958,0,0,0,0,0,0,0,0,0,0,24339.91016,25998.92969,null,0,"potential bp",0.895082135]
[78.15380823,501.3529968,0,0,0,0,0,0,0,0,0,0,19120.82422,25554.14258,null,0,"potential bp",0.814007488]
[78.15759869,500.6490021,0,0,0,0,0,0,0,0,0,0,16717.53125,25430.96094,null,0,"potential bp",0.805209333]
[80.00604462,503.6220093,0,0,0,0,0,0,0,0,0,0,21668.77734,24470.83008,null,0,"77.99+H2",0.936098126]
[78.12452017,506.9849854,0,0,0,0,0,0,0,0,0,0,14652.66016,23634.00586,null,0,"potential bp",0.92209728]
[78.12873681,506.4350128,0,0,0,0,0,0,0,0,0,0,23346.86328,15854.09277,null,0,"potential bp",0.927911831]
[78.11696491,505.6450043,0,0,0,0,0,0,0,0,0,0,23003.75391,18123.21289,null,0,"potential bp",0.878536128]
[78.13016286,504.236496,0,0,0,0,0,0,0,0,0,0,22662.78516,17517.63477,null,0,"potential bp",0.962714367]
[78.09192031,502.8320007,0,0,0,0,0,0,0,0,0,0,15085.51953,21826.58203,null,0,"potential bp",0.862692154]
[78.09902099,503.7810059,0,0,0,0,0,0,0,0,0,0,20381.14844,21729.45508,null,0,"potential bp",0.822082201]
[78.10656559,506.6755066,0,0,0,0,0,0,0,0,0,0,15683.9043,21511.08594,null,0,"potential bp",0.942295476]
[78.11600618,506.6755066,0,0,0,0,0,0,0,0,0,0,13204.27441,21269.39648,null,0,"potential bp",0.925628518]
[78.09807178,506.6755066,0,0,0,0,0,0,0,0,0,0,15134.6582,21214.06445,null,0,"potential bp",0.902273582]
[77.48979572,505.8905029,0,0,0,0,0,0,0,0,0,0,13462.84863,21198.34961,null,0,"fragment?",0.816198681]
[78.13348345,500.5095062,0,0,0,0,0,0,0,0,0,0,21040.33203,16190.68945,null,0,"potential bp",0.817038206]
[78.09759031,502.9965057,0,0,0,0,0,0,0,0,0,0,20669.85156,20499.47461,null,0,"potential bp",0.819921258]
[78.09522845,506.5130005,0,0,0,0,0,0,0,0,0,0,14881.64648,20639.19141,null,0,"potential bp",0.951600137]
[78.10891379,505.1885071,0,0,0,0,0,0,0,0,0,0,13875.08984,20562.15625,null,0,"potential bp",0.939083191]
[78.12922845,504.4850006,0,0,0,0,0,0,0,0,0,0,19660.19531,18273.40625,null,0,"potential bp",0.913863295]
[77.6387459,506.7545013,0,0,0,0,0,0,0,0,0,0,14765.74805,19457.54883,null,0,"fragment?",0.844096079]
[78.14244853,506.6755066,0,0,0,0,0,0,0,0,0,0,19243.41797,15799.70508,null,0,"potential bp",0.82440067]
[78.12168244,504.9409943,0,0,0,0,0,0,0,0,0,0,14120.87598,19203.27148,null,0,"potential bp",0.91518157]
[78.12308287,505.7310028,0,0,0,0,0,0,0,0,0,0,12714.8418,18516.77734,null,0,"potential bp",0.928805716]
[78.12590571,502.6184998,0,0,0,0,0,0,0,0,0,0,12483.62207,18399.06055,null,0,"potential bp",0.841567717]
[78.13063594,506.5130005,0,0,0,0,0,0,0,0,0,0,12164.38672,18390.73633,null,0,"potential bp",0.959198594]
[78.12640154,506.5130005,0,0,0,0,0,0,0,0,0,0,11299.26855,18163.82813,null,0,"potential bp",0.949353173]
[76.62591498,506.5130005,0,0,0,0,0,0,0,0,0,0,9799.543945,18137.92773,null,0,"fragment?",0.825290144]
[76.58315069,505.8085022,0,0,0,0,0,0,0,0,0,0,13487.12305,18019.02148,null,0,"fragment?",0.842566482]
[76.69291595,504.404007,0,0,0,0,0,0,0,0,0,0,12300.64746,17775.73438,null,0,"fragment?",0.8261926]
[76.51451103,502.1284943,0,0,0,0,0,0,0,0,0,0,12590.51953,17745.61719,null,0,"fragment?",0.827254074]
[78.13630303,503.7005005,0,0,0,0,0,0,0,0,0,0,17609.75781,16082.26953,null,0,"potential bp",0.923978968]
[76.55760877,505.7310028,0,0,0,0,0,0,0,0,0,0,14185.22461,17447.05859,null,0,"fragment?",0.855024338]
[76.36554987,506.5130005,0,0,0,0,0,0,0,0,0,0,12871.53125,17176.36328,null,0,"fragment?",0.817410829]
[78.1367826,504.236496,0,0,0,0,0,0,0,0,0,0,13717.18848,16995.9707,null,0,"potential bp",0.956641768]
[78.16039191,506.5130005,0,0,0,0,0,0,0,0,0,0,10868.24023,16847.69141,null,0,"potential bp",0.927302562]
[78.121186,506.5930023,0,0,0,0,0,0,0,0,0,0,11662.92676,16803.34961,null,0,"potential bp",0.855863041]
[78.12403718,505.7310028,0,0,0,0,0,0,0,0,0,0,12260.45703,16623.99023,null,0,"potential bp",0.90633899]
[76.52510858,503.6220093,0,0,0,0,0,0,0,0,0,0,13380.01172,16568.91797,null,0,"fragment?",0.802311857]
[78.12731327,506.3495026,0,0,0,0,0,0,0,0,0,0,11944.83496,16485.34375,null,0,"potential bp",0.824871601]
[78.14813135,506.5930023,0,0,0,0,0,0,0,0,0,0,12720.25195,16174.62891,null,0,"potential bp",0.902195408]
[78.16889956,506.3495026,0,0,0,0,0,0,0,0,0,0,10022.14648,16018.71191,null,0,"potential bp",0.853396424]
[78.64226392,501.3529968,0,0,0,0,0,0,0,0,0,0,12711.30664,16010.54102,null,0,"fragment?|C13 isotope #1",0.807696496]
[78.14198672,505.1885071,0,0,0,0,0,0,0,0,0,0,11378.17285,15913.94043,null,0,"potential bp",0.819235625]
[78.1330108,505.3470001,0,0,0,0,0,0,0,0,0,0,15311.00195,15634.05859,null,0,"potential bp",0.9045055]
[78.15850747,505.8085022,0,0,0,0,0,0,0,0,0,0,11413.67188,15594.94238,null,0,"potential bp",0.924864537]
[78.16369965,506.5130005,0,0,0,0,0,0,0,0,0,0,10020.74609,15393.1582,null,0,"potential bp",0.859892755]
[76.49074445,505.1060028,0,0,0,0,0,0,0,0,0,0,12525.5957,15222.10547,null,0,"fragment?",0.827245929]
[78.16843264,504.404007,0,0,0,0,0,0,0,0,0,0,10586.60742,14785.03711,null,0,"potential bp",0.945582322]
[76.45096126,504.3240051,0,0,0,0,0,0,0,0,0,0,7220.948242,14345.01758,null,0,"fragment?",0.897930735]
[78.22897162,505.1060028,0,0,0,0,0,0,0,0,0,0,9335.805664,14101.64453,null,0,"potential bp",0.820339553]
[76.65019729,505.9735107,0,0,0,0,0,0,0,0,0,0,13578.27246,10737.98926,null,0,"fragment?",0.860371755]
[76.4894679,507.0534821,0,0,0,0,0,0,0,0,0,0,12511.42969,10853.66406,null,0,"fragment?",0.871882663]
[76.49407976,506.1195068,0,0,0,0,0,0,0,0,0,0,11910.61523,11765.50293,null,0,"fragment?",0.898620579]
[76.44635225,506.7545013,0,0,0,0,0,0,0,0,0,0,6964.338379,8868.084961,null,0,"fragment?",0.812898764]
[281.2718036,314.989907,0,6229217,5490602,5961881.5,{"v":39400000,"d":"3.94E+07"},{"v":36300000,"d":"3.63E+07"},{"v":30500000,"d":"3.05E+07"},9115371,3718511.25,4670540,108286.0078,287098.5625,"LMFA08010004,  HMDB02117,  CONTAMINANTDB_0100",1,"bp",0.987822331,1]
[368.1260257,314.3509979,0,27248.13086,0,0,6746969.5,8320877.5,6629046,0,0,0,0,0,"HMDB02269,  LMPK12120332,  LMPK12140448,  LMPK12140320,  LMPK12140385",1,"potential bp",0.985356708]
[282.2749737,314.3340898,0,1233739.75,1094487,1201219.125,7768198,7219604.5,6002465.5,1798632,717294.9375,873468.3125,14506.29785,48994.73047,null,1,"284.29-H2",0.990294784]
[279.2564038,318.3236334,0,585770.125,481398.6563,580267.5625,4330295,4051400.25,3436023,672891.875,367880.6875,348727.3438,12873.72168,32997.68359,null,1,"277.24+H2",0.988412157]
[253.2404769,319.7175404,0,389410.6875,370396.1563,372826.9688,2791836,2664449.75,2487461.75,581019.5625,231962.375,292029.875,5295.626465,17957.45117,null,1,"255.26-H2",0.984389517]
[255.2560637,318.8160844,0,405542.4375,376806.8125,412573.0938,2687628.5,2391932,2260405.25,694852.9375,255276.4531,380718.8438,4687.383789,16120.41016,"HMDB12273",1,"253.24+H2",0.986757703]
[369.129341,314.3417511,0,6610.501953,0,0,1577146,1880079.75,1428927.625,0,0,0,0,0,null,1,"potential bp|C13 isotope #1",0.984125877]
[283.2869949,314.3532743,0,156530.6563,157898.4844,147491.7344,929768.625,783885.0625,726149.8125,350478.2813,105774.1016,176294.75,2714.480713,6465.800293,"LMFA08010003,  CONTAMINANTDB_0102",1,"double bond",0.98236345]
[280.2596373,317.409729,0,95697.99219,78453.96875,86850.08594,711666.1875,730600.625,612157.8125,105021.3203,57148.71484,52238.94141,2456.503662,4829.780273,null,1,"278.24+H2",0.986498759]
[562.543137,314.9860026,0,33061.03125,40014.95703,33611.10547,693413.6875,497446.6875,427813.4688,75029.83594,18716.11133,26670.54492,0,0,null,1,"560.53+H2",0.955508843]
[267.2561672,318.0584991,0,86777.58594,66888.625,75797.8125,591642.6875,559412.875,477650.125,108629.5938,51264.33594,53813.94141,0,3438.025391,null,1,"269.27-H2",0.982517648]
[390.1076907,318.3673401,0,0,0,0,463571.3438,588828.4375,470801.4063,0,0,0,0,0,"HMDB12221",1,"potential bp",0.986850225]
[283.278236,314.7781006,0,84160.17969,74500.45313,95286.64063,582224.1875,534362.5625,466331.7188,125764.8438,60364.16406,62125.01563,0,3295.281982,null,1,"284.29-H2|C13 isotope #1",0.983635471]
[338.1153378,313.4330037,0,0,0,0,484584.7813,567974.125,440468.8438,0,0,0,0,0,"LMPK13040010,  LMPK12120082,  LMPK12120335,  LMPK12120387,  LMPK12140169,  LMPK12140308,  LMPK12140314",1,"potential bp",0.984348312]
[264.2451925,315.081002,0,73292.07813,60986.71484,67293.9375,545377,492744.8125,414514.8125,103547.4844,47602.9375,56205.79688,1171.530518,2964.722656,"LMFA06000101",1,"262.23+H2",0.986499527]
[277.2407507,319.5979975,0,59193.04297,44746.29688,54843.71094,454117.1563,453196.125,403533.4063,40570.66406,36434.42969,26770.625,2175.971924,4479.141602,"LMSP01080035,  LMSP01080036",1,"279.26-H2",0.983562801]
[254.2437336,319.0884979,0,61661.73047,53998.94922,51910.41406,416075.5625,452729.25,376187.75,82471.36719,34872.47266,46343.3125,0,2678.058105,null,1,"256.26-H2",0.984231025]
[269.2717645,317.0397003,0,58309.33984,50074.62891,61786.25391,412953.3125,353501.1875,328252.9063,74418.64063,38713.73438,45251.625,0,3821.70166,null,1,"267.26+H2",0.989617948]
[262.2295786,317.0087982,0,63838.50391,45649.07813,53625.30078,408653.9063,398728.1875,330076.625,55074.10156,38694.39844,38557.15234,0,2812.12207,"LMFA05000065,  LMFA06000102",1,"260.21+H2",0.984133266]
[256.2593536,318.8825012,0,59968.96484,59209.94922,56827.65625,400581.3125,366188.4375,322856.375,101141.2266,40205.26953,50847.69922,0,2944.533203,null,1,"254.24+H2",0.985038692]
[539.5301861,312.090332,0,0,0,0,168484.9219,260591.7656,140350.8438,0,0,0,0,0,"HMDB11760,  LMSP02020001",1,"potential bp",0.972256721]
[563.5460338,312.9793294,0,0,0,0,243754.0156,186142.6563,173296.5156,0,0,0,0,0,null,1,"560.53+H2|C13 isotope #1",0.936465515]
[176.0471995,314.7653402,0,0,0,0,170386.5156,202483.3438,149670.0156,0,0,0,0,0,"LMFA01030714",1,"fragment?",0.976411302]
[295.2871682,315.1517775,0,26969.85156,21033.41992,23566.85352,187346.2188,180969.5625,148626.5625,36819.62891,15731.99512,13750.08789,0,0,null,1,"methylation (-H2O)",0.977179551]
[370.1322537,313.8639933,0,0,0,0,168470.5,184428.9688,135214.7031,0,0,0,0,0,null,1,"potential bp|C13 isotope #2",0.97166523]
[281.3020049,315.0223355,0,28278.66406,25544.97852,28102.2207,146388.2344,167070.1094,148689.9844,36574.02344,14663.97559,19864.4375,0,0,null,1,"centroid artefact",0.98314635]
[284.2903663,314.892117,0,28128.74414,24881.33594,29787.69141,148501.0781,132557.1094,124538.9922,56094.66797,18894.82813,32506.91016,0,0,null,1,"282.27+H2",0.982984262]
[560.5279944,317.9085007,0,0,0,0,144192.6563,122031.1094,107684.8906,17400.71484,0,0,0,0,null,1,"562.54-H2",0.925223917]
[246.2347024,316.1547784,0,20394.69336,17816.58203,20301.1582,142347.8438,124265.3672,112483.5938,31313.875,14705.17188,15931.79785,0,0,null,1,"244.22+H2",0.984853952]
[539.514098,312.137001,0,0,78458.70313,0,110037.1719,140111.2188,97392.6875,0,0,0,0,0,null,1,"potential bp",0.963964156]
[244.0735135,315.6546733,0,0,0,0,110466.9375,127408.6719,92443.5625,0,0,0,0,0,"HMDB04215",1,"fragment?",0.973159905]
[307.2874434,313.6162245,0,19434.9082,19435.86523,17482.70703,119976.1563,110075.2266,85310.07813,39089.01563,13364.8418,17541.06641,0,0,null,1,"305.27+H2",0.982319995]
[310.3062985,312.6802199,0,25502.05469,41342.50781,18428.76758,106508.0625,90218.58594,84268.3125,116076.2891,25538.27344,47485.25,0,0,null,1,"308.29+H2",0.962120652]
[391.1109625,316.9930013,0,0,0,0,103785.2422,114270.0156,91674.48438,0,0,0,0,0,null,1,"potential bp|C13 isotope #1",0.980208885]
[339.1186375,313.8780009,0,0,0,0,96649.35156,111793.625,82446.25781,0,0,0,0,0,null,1,"potential bp|C13 isotope #1",0.967162225]
[523.5331607,313.9494459,0,51815.85938,49037.08984,38465.21094,84806.29688,108216.2188,75074.96875,34038.23438,34940.06641,44722.69531,0,0,null,1,"potential bp",0.970739014]
[296.2826597,317.1903314,0,14972.34473,12457.65723,11966.03027,104783.2031,88721.58594,80633.26563,23188.56055,8348.40625,9070.90918,0,0,null,1,"potential bp",0.971272188]
[281.3273248,317.4357169,0,17656.00391,15646.36523,14210.00195,93864.44531,103279.1094,86781.625,0,0,14185.17871,0,0,null,1,"centroid artefact",0.937470259]
[536.5280014,314.8348897,0,55952.39063,20824.67383,35170.97656,103163.6484,61660.06641,54549.13672,32614.83008,22883.75,22356.23047,0,0,null,1,"potential bp",0.97860588]
[268.259654,317.4036696,0,15489.50781,12596.47168,13119.4873,102472.0625,87216.92969,79454.14063,24954.44531,8688.842773,10586.36719,0,0,null,1,"270.28-H2",0.982198856]
[278.2444176,319.523141,0,10404.6582,11315.42578,10889.74316,91848.70313,80319.27344,61684.87891,9629.505859,0,0,0,0,null,1,"280.26-H2",0.975896034]
[281.330572,316.4177513,0,15715.57617,12243.96289,13236.80371,81274.14063,90890.32813,86927.5,0,8647.34375,9133.646484,0,0,null,1,"centroid artefact",0.969557897]
[281.1876901,315.3556722,0,14007.36328,0,0,88681.28906,81718.90625,71497.0625,16627.25977,0,10372.57324,0,0,null,1,"centroid artefact",0.904620689]
[265.2487795,316.1021118,0,13493.9209,11695.32031,13082.13086,86572.57813,85334.85156,73671.21094,16658.81836,9061.091797,10953.97363,0,0,null,1,"263.23+H2",0.979249947]
[406.0817392,317.0463359,0,0,0,0,65292.37109,85257.19531,57872.67969,0,0,0,0,0,null,1,"potential bp",0.966252401]
[263.2331148,316.7450019,0,11879.82422,10947.81055,10920.16211,84775.14063,69405.98438,59265.60156,11469.34668,8828.989258,8319.241211,0,0,null,1,"260.21+H2|C13 isotope #1",0.978525537]
[281.3402064,316.2255685,0,13996.40723,0,12658.58691,65609.71875,81608.77344,65406.63281,15460.07813,0,8433.067383,0,0,null,1,"centroid artefact",0.972704337]
[244.2189424,316.5630018,0,14087.9043,13549.28906,12051.62793,75959.63281,80720.74219,71207.28125,14167.81738,11468.09766,10144.39746,0,0,null,1,"246.23-H2",0.974775245]
[281.3528694,314.715332,0,14200.35254,0,10838.16797,72507.01563,76725.28125,61442.125,0,5875.447754,0,0,0,null,1,"centroid artefact",0.945435669]
[586.2929568,311.6459961,0,0,0,0,71079.89844,76265.25,70302.22656,0,0,0,0,0,null,1,"potential bp",0.969632309]
[270.275485,316.4480024,0,10913.63574,0,13404.27734,75205.04688,65243.57813,51700.67578,13395.33789,0,8429.460938,0,0,null,1,"268.26+H2",0.978592998]
[171.1256653,316.6847961,0,0,0,0,38411.96094,67232.01563,54403.73047,0,0,0,2548.871094,4244.756348,"HMDB05015",1,"169.11+H2",0.962513338]
[295.2507284,319.8167253,0,12704.14844,13866.20508,13528.19336,66400.03125,43799.03125,52176.44531,16017.58594,11516.63379,12652.96289,2129.989014,5876.207031,"LMSP01080013",1,"297.27-H2",0.970587525]
[734.2348113,310.7336629,0,0,0,0,45000.69141,60015.95703,36723.60156,0,0,0,0,0,null,1,"potential bp",0.929741486]
[360.0974364,317.4883321,0,0,0,0,59219.32813,50820.32031,41183.98438,0,0,0,0,0,null,1,"potential bp",0.967779494]
[305.2720451,311.776001,0,5077.270996,5964.624512,0,56437.37891,53514.03906,40514.73047,0,0,0,0,0,"LMSP01080053",1,"303.26+H2",0.957930176]
[282.2602518,315.8240051,0,10081.55957,0,9475.9375,48666.26953,55036.64063,48169.87891,13009.94922,0,7628.093262,0,0,null,1,"potential bp",0.966358809]
[79.32949389,313.8743388,0,0,0,0,39644.01172,53298.49609,39410.11719,0,0,0,0,0,null,1,"fragment?",0.980396081]
[169.1099839,316.8116028,0,0,0,0,36360.75,47197.98828,51289.09375,0,0,0,2005.790405,3595.25293,null,1,"171.13-H2",0.953409428]
[297.2668646,317.9685974,0,11550.13672,10942.77637,11497.85156,46767.50781,45267.03516,49108.29297,20995.57227,7110.814453,11324.41699,0,2497.864014,"LMSP01080002,  LMSP01080011,  LMSP01080010,  LMSP01080052,  LMSP01080059",1,"295.25+H2",0.974307307]
[197.1777905,315.5256721,0,9532.708984,11695.11621,10065.35742,48588.1875,39841.78125,39041.09375,15766.74316,11997.25781,9693.899414,0,0,null,1,"fragment?",0.958641037]
[282.254307,314.2340044,0,12400.3125,10522.31738,10329.54297,40563.44531,46336.63281,42740.55078,0,0,12090.46191,0,0,null,1,"278.24+H2|N15 isotope #2",0.97881227]
[183.1621055,316.7406718,0,0,0,5173.790039,45331.20703,31368.63867,31839.28711,8829.013672,0,6003.424805,0,0,null,1,"fragment?",0.96351771]
[308.1051497,312.5383301,0,0,0,0,32707.38672,44373.85156,33353.43359,0,0,0,0,0,"HMDB01935,  LMPK12120374,  HMDB02114",1,"potential bp",0.95061578]
[236.2138577,317.9843377,0,7148.691895,8370.783203,6867.506836,42861.30078,44119.75,40207.28906,11639.31641,5999.217773,6273.936523,0,0,"LMFA06000094,  LMFA06000093,  LMFA06000095",1,"fragment?",0.952148992]
[260.2136699,317.7136688,0,5508.693848,0,4829.135742,42985.10938,39141.65625,42010.44531,0,5465.36377,0,0,0,"LMFA05000063",1,"262.23-H2",0.946001922]
[141.1152733,318.479777,0,7079.558105,5936.617676,7616.45166,40861.69531,42155.27734,38861.08594,7825.419434,5326.485352,5401.191406,0,0,null,1,"fragment?",0.960681314]
[208.6219902,316.6057587,0,0,0,0,41268.83984,35481.67578,25552,7105.716797,0,0,0,0,null,1,"fragment?",0.887357588]
[255.2468067,317.6145996,0,0,0,4725.931641,40106.25391,34929.42188,33622.57813,6238.283203,0,0,0,0,null,1,"257.26-H2",0.947281805]
[127.0996115,316.4162521,0,0,0,0,39299.52344,35104.44531,28208.35938,10359.71875,0,0,0,0,null,1,"fragment?",0.961594649]
[155.1308984,313.9108772,0,6236.402344,0,6117.928223,39061.99609,36100.00781,31493.39648,9973.328125,4763.662109,5495.10791,0,0,null,1,"fragment?",0.980104162]
[408.3753355,312.3651978,0,5008.78125,0,0,23446.04492,37747.72656,25047.00391,0,0,4464.435059,0,0,"LMPR01070131",1,"potential bp",0.898088378]
[308.2899384,315.6713359,0,0,0,0,35506.96875,28547.36523,18144.31445,0,0,0,0,0,null,1,"305.27+H2|C13 isotope #1",0.931827095]
[108.0939082,316.6742065,0,11296.94238,8433.414063,11377.63672,35243.625,34966.84375,32199.59766,14319.43945,8329.291992,9918.71582,2448.68335,0,null,1,"fragment?",0.934579176]
[211.1933775,319.2108547,0,4515.374512,0,5633.731445,34579.40234,31422.64648,20102.66016,0,4417.310547,5739.664063,0,0,null,1,"fragment?",0.944482371]
[221.1491356,316.2262535,0,9154.578125,8380.570313,5076.835449,34482.93359,30686.56055,27656.01367,14115.79883,0,6414.658691,0,0,null,1,"fragment?",0.929604148]
[368.1802494,315.6646627,0,0,0,0,21433.32813,33289.27734,22516.7832,0,0,0,0,0,"PEPTIDE_998",1,"potential bp",0.9411955]
[239.2247077,318.8454041,0,0,6952.195801,0,24683.57422,32823.96875,21313.00586,11127.27148,0,0,0,0,null,1,"propylation",0.935330561]
[257.2630376,316.1097488,0,0,0,0,28420.78516,32110.33789,32322.53125,8528.293945,0,0,0,0,null,1,"255.25+H2",0.915942158]
[216.1511907,312.0713298,0,0,0,0,30532.31055,32100.08594,26191.53125,0,0,0,0,0,"LMPR0103630001,  LMPR0103630002,  LMPR0103650002,  LMPR0103360001,  LMPR0103150001,  LMPR0103170001",1,"fragment?",0.929969467]
[134.1094154,316.6536011,0,8661.560547,10258.97656,10503.42969,30989.66406,30716.58203,22169.22461,11802.41699,9633.123047,10255.30273,0,1346.600586,"LMPR0102090014,  HMDB05805",1,"fragment?",0.96395944]
[322.2977787,315.2163289,0,0,0,0,30443.43945,29588.85156,22611.53906,0,0,0,0,0,null,1,"2M+ACN+H",0.873830948]
[94.07824025,315.1941121,0,10516.77637,7550.356445,7229.291992,29355.74805,24604.61133,24744.28711,11399.16797,7800.495117,9038.166992,0,0,null,1,"96.09-H2",0.969475298]
[218.2031936,318.0016251,0,6186.650879,5849.096191,7047.558594,28998.0918,22290.79102,17072.16016,0,6285.617188,5434.833496,0,0,null,1,"fragment?",0.95204977]
[164.1563553,315.0279968,0,0,0,0,23592.0293,20344.13477,27073.44922,0,5364.650879,4642.09082,0,0,null,1,"162.14+H2",0.902298053]
[279.2457283,317.039327,0,0,0,0,27073.33008,17753.02734,18214.10156,0,0,0,0,0,null,1,"280.26-H2|C13 isotope #1",0.930754784]
[303.2563876,316.6216736,0,0,0,0,26647.04883,25084.00586,22476.82422,0,0,0,0,0,"LMFA08020008",1,"305.27-H2",0.934079404]
[162.1406184,317.3114967,0,4816.767578,6134.827148,0,26622.78711,22286.97461,17223.5625,8511.842773,5771.154785,5796.546875,0,0,null,1,"164.16-H2",0.944203307]
[118.0782321,315.0516663,0,0,0,0,20228.66602,25918.61328,20512.77539,0,5076.114258,0,3841.5354,5614.034668,null,1,"120.09-H2",0.92552981]
[148.1250689,314.5695038,0,7229.017578,6601.055176,6962.352051,25789.17383,24688.28906,24758.48438,9074.423828,0,6401.833496,0,0,null,1,"150.14-H2",0.958757881]
[96.09390352,315.4813766,0,4973.774414,6691.246582,5923.401367,23649.68945,25726.98047,22124.3457,8204.099609,4590.482422,0,0,0,null,1,"94.08+H2",0.912057617]
[120.0938378,315.1528778,0,4095.824219,0,0,23676.93555,24735.91602,19177.6875,7507.032227,4492.457031,5564.783691,0,1186.086182,null,1,"122.11-H2",0.942107347]
[150.1407043,316.1944962,0,0,0,3381.900146,19695.35352,24246.33789,18342.70703,0,0,0,0,0,null,1,"148.13+H2",0.882216408]
[245.2222798,315.6666768,0,0,0,0,23849.95508,14367.36328,18282.5,0,0,0,0,0,null,1,"246.23-H2|C13 isotope #1",0.874935732]
[122.1094683,319.8129028,0,4736.366699,6569.936523,5712.194336,23300.00781,23280.18945,19352.05078,10291.07617,4246.399414,5806.534668,1277.306641,0,null,1,"120.09+H2",0.835408182]
[272.0847111,319.7430013,0,0,0,0,18660.73633,23083.21875,13559.83398,0,0,0,0,0,null,1,"fragment?",0.919925941]
[177.0504758,315.2116801,0,0,0,0,18455.05078,20756.5332,16886.46484,0,0,0,0,0,null,1,"fragment?|C13 isotope #1",0.926984172]
[80.06262218,317.8799981,0,8808.387695,6984.341309,7593.172852,20004.86523,17957.01953,18547.7207,11332.64746,11306.08301,8634.636719,0,0,null,1,"82.08-H2",0.953318921]
[82.07824068,315.9268005,0,0,0,0,18714.66016,19841.35352,15399.5498,9801.338867,6160.131836,0,0,0,null,1,"80.06+H2",0.955859491]
[238.098649,1170.531006,0,{"v":21300000,"d":"2.13E+07"},{"v":23600000,"d":"2.36E+07"},{"v":24600000,"d":"2.46E+07"},{"v":30600000,"d":"3.06E+07"},{"v":24500000,"d":"2.45E+07"},{"v":23400000,"d":"2.34E+07"},{"v":25700000,"d":"2.57E+07"},{"v":27100000,"d":"2.71E+07"},{"v":29800000,"d":"2.98E+07"},0,404652,"LMPK12120188",2,"bp",0.995627935,1]
[476.1976198,1170.407996,0,{"v":11600000,"d":"1.16E+07"},{"v":14200000,"d":"1.42E+07"},{"v":15000000,"d":"1.50E+07"},{"v":19300000,"d":"1.93E+07"},{"v":13700000,"d":"1.37E+07"},{"v":13500000,"d":"1.35E+07"},{"v":14400000,"d":"1.44E+07"},{"v":15600000,"d":"1.56E+07"},{"v":18600000,"d":"1.86E+07"},0,1725.289307,null,2,"2-mer",0.991652314]
[736.2761943,1166.784437,0,6797429.5,7117093.5,7172481,7485074.5,7028121,6868146.5,7267228,7296797,8322581,0,0,null,2,"potential bp|C13 isotope #3",0.989842219]
[498.1793007,1168.71803,0,6112302,6140795.5,5658598.5,6764573.5,7206746.5,5630522,7020065.5,7391340.5,7002867,0,8851.545898,null,2,"potential bp",0.9945766]
[477.2006262,1169.804443,0,2246372.25,2581293.25,2834234.25,3686992,2504348.25,2451184.25,2609435.75,2940118.5,3569510.5,0,0,"PEPTIDE_884",2,"2-mer|C13 isotope #1",0.991700001]
[239.1017358,1169.912988,0,1780297.25,1954371.125,2128257.25,2726106.5,2088021.25,1973125.5,2262262.25,2279541.5,2587411.5,0,28272.86914,"HMDB00038,  HMDB02215,  HMDB02065,  BIOPTERIN",2,"bp|C13 isotope #1",0.995239636]
[737.2790481,1169.25,0,1992227.125,2031954.5,2076514.5,2188897,2020827.75,2047969.375,2142001,2130274.5,2298909.25,0,0,null,2,"potential bp|C13 isotope #4",0.986064379]
[714.2946159,1170.077772,0,1311782.75,1863569.25,2181095.75,2153723,1553607,1943564.625,1378934,1468597.375,1994957.25,0,0,null,2,"3-mer",0.985463791]
[974.3714596,1169.944444,0,1486343.75,1897267.875,2139664.25,2162419.75,1665176.625,1757260.75,1541790,1611558.5,2135375.25,0,0,null,2,"potential bp",0.982640732]
[478.192775,1169.665568,0,887276.3125,1015925.563,1136881,1528944,1034528.813,1023961.938,1124713.5,1183599,1473474.25,0,0,null,2,"2-mer|N15 isotope #2",0.989813217]
[499.1824798,1165.816691,0,1068339.875,1039200.063,1001168.5,1200324,1251887.375,1012274.313,1186347.75,1366590.125,1191827.375,0,0,null,2,"potential bp|C13 isotope #1",0.990767647]
[240.0941093,1171.23999,0,914101.0625,970849.125,1050206.5,1327877,1041474,1020626.188,1086365.375,1131084.375,1320956.25,0,11844.47461,null,2,"238.08+H2",0.994608732]
[738.2721087,1167.467773,0,769263,782093.125,822660.9375,863327.1875,811912.6875,779772.0625,875650.125,815182.25,933251.8125,0,0,null,2,"potential bp|N15 isotope #2",0.984554336]
[975.3742954,1169.943332,0,563344.1875,725774.1875,800583.3125,781437.5,633825.25,618491.0625,588618.25,614902.875,798559.5625,0,0,null,2,"potential bp|C13 isotope #1",0.983216806]
[752.2403703,1170.626655,0,540374.625,555686.8125,571265.75,585222.6875,557061.125,529157.0625,600703.3125,578538.5625,616812.6875,0,0,null,2,"potential bp",0.983885076]
[733.2681717,1170.35555,0,303134.5,428477.75,541033.0625,601785.5625,424589.375,445755.2813,406516.9688,432781.625,575271.5625,0,0,null,2,"potential bp",0.978853063]
[715.2977647,1170.352214,0,328187.4688,498213.1563,559640.9375,582638.5625,415232.75,534954.4375,358649.9688,377876.9375,569009.9375,0,0,null,2,"3-mer|C13 isotope #1",0.983913295]
[261.0838161,1174.53501,0,539191.8125,500679.1563,482594.5,560396.8125,559692.875,462423.2188,486817.2813,483113.5,533622.625,0,27428.00586,null,2,"potential bp",0.995499964]
[976.3697758,1168.978895,0,279913.375,371022.9063,410391.9375,421701.5938,305105.8438,380374.7813,303343.5625,317217.2188,430900.5,0,0,null,2,"potential bp|N15 isotope #2",0.979574983]
[733.7697955,1169.943332,0,186115.75,283867.0625,290585.3125,392125.3438,221982.7813,241403,215771.0156,247070.8125,315902.7188,0,0,null,2,"potential bp",0.972282998]
[952.3899026,1170.215563,0,183204.1719,302569.125,366745,385109.7188,261682.4219,319027.5313,205839.3125,230420.5313,363740.1563,0,0,null,2,"4-mer",0.974850732]
[614.2195211,1169.943319,0,193395.6719,224424.4063,236344.9375,325054.1563,217894.7344,223152.8281,267843.0938,262408.7188,290791.4375,0,0,null,2,"potential bp",0.979946695]
[238.1097845,1169.917993,0,142628.1094,161248.5313,204809.4219,267505.6563,189532.75,175167.9063,178718.8438,208961.1406,204568.8906,0,3364.273682,null,2,"centroid artefact",0.984841021]
[238.1073719,1170.744006,0,156598.75,189228.7656,188233.0469,261577,183625.1875,153190.4844,183035.9688,201553.6875,211180.6719,0,2954.800537,null,2,"centroid artefact",0.978966771]
[238.0874448,1169.215015,0,161626.3125,169030.2969,189997.4688,253269.6719,174165.8906,171825.1719,172617.9688,209223.4531,217633.1563,0,3245.488281,null,2,"centroid artefact",0.98908146]
[734.2683228,1170.076674,0,129766.6406,174748.9063,224286.2656,232529.1406,171806.8438,160703.0469,185502.8594,185411.9219,247875.4531,0,0,null,2,"potential bp|C13 isotope #1",0.963546648]
[479.1960281,1169.251126,0,148743.8438,162322.7969,175259.6563,238153.0625,156351.1094,195744.875,169683.8594,184960.2813,243840.9688,0,0,null,2,"potential bp",0.988654196]
[238.0899381,1169.793321,0,126967.8125,151714.7344,157745.3281,240249.9219,194124.5156,153774.8594,161616.5625,0,193180.5938,0,3175.416016,null,2,"centroid artefact",0.970513672]
[238.1122532,1169.216016,0,137936,165027.4063,178375.125,231464.3594,178103.6563,169591.9688,162573.1875,180990.2031,203818.2969,0,2814.578125,null,2,"centroid artefact",0.990337955]
[238.0850256,1169.388902,0,142040.2031,171963.375,192280.5156,229673.6094,183172.375,166040.2031,170906.2969,187231.5313,185237.6094,0,0,"HMDB11721,  HMDB02511",2,"240.10-H2",0.988636867]
[476.1737261,1169.118883,0,124395.2188,171464.6406,156902.2031,226132.0469,183592.75,171391.8438,175028.5,184897.9063,217909.5781,0,0,null,2,"potential bp",0.988255394]
[716.2896326,1169.531114,0,134497.5313,205197.9375,208527.8594,221757.5781,162671.5938,214615.1094,152144.7188,154572.3438,204336.7813,0,0,null,2,"3-mer|N15 isotope #2",0.977324771]
[238.1147377,1169.832007,0,123788.5156,146033.5781,160418.2969,210446.8281,153514.6875,148150.9063,163532.1094,180958.0781,181262.9375,0,2428.292236,null,2,"centroid artefact",0.991473216]
[495.1708888,1169.798882,0,141117.6875,168007.2188,170433.4531,189905.7188,191606.5781,179099.3438,190356.7969,173296.2031,200724.0156,0,0,null,2,"potential bp",0.984117473]
[953.3925305,1170.217787,0,77397.58594,134873.0781,170156.4219,198635.5938,109655.0469,131105.2031,82223.73438,107626.9375,149953.6875,0,0,null,2,"4-mer|C13 isotope #1",0.964153978]
[238.0825414,1169.394463,0,127334.0938,141220.0938,154428.6875,183097.3906,155862.1875,143907.3125,141683.9844,165105.6875,179046.5781,0,0,null,2,"centroid artefact",0.988753234]
[753.2431695,1170.765544,0,160001.6094,156134.2813,145051.4844,163446.75,151025.7188,139813.1719,173120.0938,153338.9688,181394.9531,0,0,null,2,"potential bp|C13 isotope #1",0.981498042]
[238.0800956,1168.70223,0,118245.4141,132233.4219,144464.6563,180766.7969,140898.6563,134558.5156,129597.0625,170331.9844,145617.1719,0,0,null,2,"centroid artefact",0.989494051]
[996.3535643,1168.700005,0,162884.0625,151044.5469,164494.8594,145887.7813,143936.6563,175640.4531,158519.1875,153808.4688,168269.4531,0,0,null,2,"potential bp",0.975667095]
[240.1017807,1170.320996,0,116085.6328,142687.8125,133001.7188,169939.2344,137645.7813,142317.375,150694.5781,159877.4063,173405.5156,0,1693.801025,null,2,"238.09+H2",0.982335574]
[238.1171953,1169.421997,0,125194.9375,126499.6797,146221.1094,170877.7188,142817.5313,138838.5469,139456.4375,154676.1406,169316.5938,0,2539.794434,null,2,"centroid artefact",0.993953301]
[614.7212125,1169.805542,0,97455.35156,115471.7578,117765.7578,169732.3281,135577.6719,102620.9922,119729.7891,149941.6094,147489.0156,0,0,null,2,"potential bp",0.969935706]
[238.1196916,1169.308997,0,99367.4375,112830.4219,130606.2031,169092.1406,126835.0234,116289.8203,136973.25,150728.2813,146965.9375,0,1985.478882,null,2,"centroid artefact",0.990178841]
[476.2232558,1169.358765,0,0,83007.24219,103786.9453,160450.3906,77087.32031,81353.30469,105297.8047,116990.0547,146695.8125,0,0,"HMDB04999",2,"potential bp",0.973750855]
[977.371402,1169.395535,0,106866.6563,123621.8281,157360.375,144614.4688,120325.3828,124835.6484,106254.2344,115653.7813,149459.5469,0,0,null,2,"potential bp",0.972146162]
[476.2298577,1169.221436,0,0,0,104670.9063,151559.6563,90295.40625,82400.51563,105196.5938,112463.0703,137410.3281,0,0,null,2,"potential bp",0.982171271]
[238.0750936,1170.37699,0,93269.01563,112895.0625,123664.0703,151060.25,118435.2891,109089.3281,105453.4375,124789.4297,122232.6875,0,1902.708252,null,2,"centroid artefact",0.986231931]
[238.0775828,1168.98112,0,107386.5234,116621.0781,138572.5156,150350.7813,127378.1797,126074.8438,128781.5078,131210.75,150985.2188,0,0,null,2,"240.09-H2",0.989962227]
[238.1221737,1169.216016,0,91501.60938,106064.875,115729.9609,149731.2031,110602.1563,108082.4844,123800.0234,130149.8672,138600.7656,0,2129.499512,null,2,"centroid artefact",0.987123917]
[80.96841901,1169.393324,0,85498.28906,102347,111537.9297,144000.7031,101638.7422,103505.1406,103352.8906,117208.3828,128911.4844,0,0,null,2,"fragment?",0.992211829]
[238.1246681,1169.637988,0,85957.39844,105984.2109,105598.4609,141601.3281,110855.1016,99723.38281,109942.4141,114452.7344,119696.2891,0,2134.669189,null,2,"centroid artefact",0.992049506]
[238.0701317,1170.378992,0,87521.97656,106182.7109,101362.3516,138235.4844,108587.4531,92076.67188,117445.2813,100285.6719,115746.6328,0,2009.892334,null,2,"centroid artefact",0.976957893]
[238.0725932,1169.993018,0,87451.77344,96712.52344,104567.7422,136261.8594,104443.2891,97945.8125,102530.8828,111880.2578,120861.1484,0,1456.997925,null,2,"centroid artefact",0.989053401]
[476.1602248,1170.454276,0,0,0,97491.13281,133599.9688,79621.0625,76099.27344,103274,116805.4844,121968.0234,0,0,null,2,"potential bp",0.986411954]
[476.2368478,1169.666694,0,68097.60156,68196.40625,96770.65625,129115.9766,77828.08594,82800.48438,95855.94531,108261.9063,132745.8906,0,0,null,2,"potential bp",0.984461282]
[238.1271305,1171.077991,0,76228.07813,92265.64063,105517.6484,130953.6406,93495.44531,90646.50781,101260.4297,114184.375,128247.7188,0,1617.194946,null,2,"centroid artefact",0.981633844]
[238.0676476,1171.192017,0,76141.19531,84316.64844,87540.75781,121775.375,90014.5,90742.60938,84932.51563,101376.4609,99074.17969,0,1272.583252,null,2,"centroid artefact",0.984795432]
[530.1168173,1168.020006,0,55981.63672,53682.58984,44465.89063,102857.6016,85847.64063,58914.22656,71437.36719,84097.01563,121111.1484,0,0,null,2,"potential bp",0.981034033]
[239.0945146,1173.873332,0,88009.45313,91340.55469,0,119528.5938,96026.16406,79531.79688,93294.35156,106978.4766,111844.2109,0,1332.28833,null,2,"bp|N15 isotope #1",0.982636312]
[476.1532761,1169.664456,0,61003.38672,66571.25,85356.07813,117442.6328,76285.8125,73584.63281,88598.8125,89768.9375,118701.9688,0,0,null,2,"potential bp",0.988324831]
[238.1296043,1171.265544,0,82878.33594,80299.84375,0,116227.0469,95487.10938,78068.125,108405.0156,98835.38281,106124.9688,0,1428.9646,null,2,"centroid artefact",0.975775076]
[476.2438506,1170.775553,0,40917.49219,49348.62109,79269.80469,112262.5703,70815.92969,64390.63281,90624.85156,102015.6953,115645.2422,0,0,null,2,"potential bp",0.988878699]
[498.1474735,1169.256673,0,87792.53125,80063.24219,84838.4375,98881.28906,98847.98438,86215.78906,106835.4922,112270.4141,109304.5859,0,0,null,2,"potential bp",0.979615011]
[238.1320658,1170.24113,0,71847.38281,0,84701.78906,111408.9766,86556.15625,82830.78125,89645.15625,94733.85938,99351.75,0,1564.988281,null,2,"centroid artefact",0.987203477]
[737.3258699,1169.387777,0,88201.39063,97813.89844,100959.3281,107639.625,74775.03125,82113.40625,94759.05469,84192.28125,92324.57031,0,0,null,2,"potential bp",0.935625525]
[238.1345934,1171.693005,0,61383.49609,71732.48438,77437.39063,107548.6484,79498.64063,74823.53125,82972.92969,85916.92969,94821.72656,0,1629.072754,null,2,"centroid artefact",0.991532455]
[476.2508401,1168.123764,0,0,64164.93359,81441.47656,101887.3359,58948.07031,63488.3125,82972.98438,91260.09375,107011.0391,0,0,null,2,"potential bp",0.986097766]
[476.1461902,1169.822495,0,0,67789.78906,76331.04688,106913.6563,66655.97656,65470.29297,77882.47656,91631.125,102035.9531,0,0,null,2,"potential bp",0.987808043]
[736.7780039,1167.058892,0,72179.45313,85822.02344,93380.375,63140.45703,56301.85156,106898.3125,58601.125,60901.23438,58579.38672,0,0,null,2,"potential bp",0.948923798]
[199.5625072,1173.722009,0,81152.75781,77537.85156,72540.09375,106671.6016,84230.57813,81403.8125,103467.3438,84467.61719,97894.45313,0,1473.797852,null,2,"fragment?",0.972414492]
[990.3371648,1170.422501,0,79481.51563,84113.84375,103665.2813,95753.01563,86934.32813,92842.29688,71971.22656,0,85839.22656,0,0,null,2,"potential bp",0.952513036]
[238.0626589,1170.363349,0,70319.5,0,81597.17188,102356.1719,78804.85938,79438.71875,77894.91406,79165.48438,80577.17188,0,1440.291504,"HMDB02399",2,"centroid artefact",0.983406448]
[238.0651806,1170.700012,0,69187.48438,76366.25,81551.0625,101505.6563,86163.5625,71602.70313,85373.36719,85566.125,97830.1875,0,1305.574707,null,2,"centroid artefact",0.989172839]
[768.2130536,1169.581253,0,37252.59766,0,41353.84766,81062.90625,64322.12891,53937.60547,45994.5,63764.15234,100953.9219,0,0,null,2,"potential bp",0.940771225]
[238.1444973,1168.977783,0,57470.59766,53676.95313,63314.53125,100860.7813,73110.89844,54177.82031,76174.3125,75220.74219,91376.32813,0,0,null,2,"centroid artefact",0.978881044]
[238.0552822,1170.488878,0,57271.375,63860.24219,75838.99219,92792.78125,68993.36719,65276.19141,74136.00781,87778.26563,100098.0469,0,0,null,2,"centroid artefact",0.9688752]
[241.0974115,1170.075548,0,66325.39844,74467.97656,80477.66406,98773.67188,73102.45313,75675.84375,89312.30469,81189.94531,89773.04688,0,0,null,2,"238.08+H2|C13 isotope #1",0.983327746]
[238.1370922,1168.840007,0,65369.09375,63181.87109,85215.75,97309.35156,80740.38281,75272.97656,77017.60156,84877.69531,91632.39844,0,0,null,2,"centroid artefact",0.964384293]
[238.1420662,1169.118883,0,53681.4375,64129.4375,72865.89844,97137.34375,62174.67188,59364.20703,76642.6875,82599.05469,80815.60938,0,0,"CONTAMINANTDB_0083",2,"centroid artefact",0.980124957]
[238.0577436,1170.348877,0,65696.92188,65981.89063,79218.33594,97088.09375,72218.95313,70189.17969,71569.90625,81463.82031,74508.79688,0,0,null,2,"centroid artefact",0.977030326]
[476.1392711,1169.806668,0,47598.43359,58151.72656,71064.03906,93542.08594,60003.07813,57029.58203,78118.58594,81874.55469,96869.53906,0,0,null,2,"potential bp",0.987770048]
[476.257803,1168.337141,0,0,0,70958.44531,96247.61719,58123.63281,56812.98047,75448.50781,81775.49219,94749.88281,0,0,"LMPK12140282,  LMPK12140283",2,"potential bp",0.980634934]
[714.3408342,1169.429977,0,57219.07031,0,82429.41406,87378.5,65371.20313,82211.29688,73119.96875,58342.27344,94821.15625,0,0,null,2,"potential bp",0.898641114]
[476.1320789,1168.865705,0,0,0,63130.35547,91054.86719,58628.44922,58348.03125,63127.73828,70952.24219,88435.0625,0,0,"LMPK12140257",2,"potential bp",0.973131272]
[238.1396183,1171.238878,0,57184.32813,0,77363.73438,90800.45313,69999.64063,74044.80469,69237.17969,79058.13281,84337.34375,0,2892.48291,null,2,"centroid artefact",0.98564365]
[495.6725359,1168.70223,0,66873.39063,63509.65625,65791.67969,87596.14063,63179.48828,66008.67969,77735.30469,72416.33594,90629.78125,0,0,null,2,"potential bp",0.965989225]
[501.177908,1169.662231,0,77766.07031,76049.19531,70572.52344,70222.13281,89557.96094,67826.03906,84707.79688,83017.17969,90423.69531,0,0,null,2,"potential bp",0.965534848]
[476.2648288,1169.568586,0,0,0,63374.64063,83298.6875,51392.69922,50831.84375,68870.21094,74819.75,90363.57813,0,0,null,2,"potential bp",0.985839242]
[238.0602294,1170.628866,0,66664.85938,77585.4375,71911.53906,87105.82813,82391.21875,79088.92188,70776.08594,76687.39844,88035.47656,0,0,null,2,"centroid artefact",0.983663848]
[238.0527921,1168.586258,0,0,61940.70313,69257.78906,86322.57031,58492.52734,62304.0625,69943.02344,82172.60156,81193.44531,0,0,null,2,"centroid artefact",0.950324601]
[476.1253958,1168.904999,0,42776.33203,46508.23828,56789.58203,77700.52344,47331.41406,50945.59375,0,66877.71094,83883.65625,0,0,null,2,"potential bp",0.979323144]
[476.2718097,1168.966263,0,37762.88672,0,57267.625,83727.44531,45944.94922,50059.17969,64666.23047,67426.49219,79609.24219,0,0,null,2,"potential bp",0.980183143]
[476.118368,1168.75,0,38087.72266,56758.61328,56375.03516,76797.94531,56393.66797,45551.80469,0,60512.26563,71890.70313,0,0,null,2,"potential bp",0.968874695]
[238.0503223,1168.432224,0,48199.55859,58536.42969,59431.63672,76700.04688,64160.09766,59085.88672,58704.44141,56960.28906,63840.46484,0,0,null,2,"centroid artefact",0.975766544]
[515.158465,1167.056668,0,65741.42188,55079.15234,71140.17969,68240.85938,58736.00781,60539.17578,76340.42188,74949.01563,68565.30469,0,0,null,2,"potential bp",0.957062174]
[238.164413,1169.802233,0,49814.45703,47054.44531,59550.55859,74622.58594,54179.69141,51341.37891,60310.09766,57314.63281,59850.99609,0,0,null,2,"centroid artefact",0.827656728]
[717.2934647,1169.27626,0,33726.95313,0,58714.16406,72446.75781,43034.64844,64179.89844,48518.90625,47788.26172,74620.28906,0,0,null,2,"potential bp",0.939168476]
[476.1112213,1169.207489,0,0,38800.53125,47446.20313,70186.49219,42301.32422,42871.29688,52800.16016,66854.79688,74005.74219,0,0,null,2,"potential bp",0.972571998]
[516.1502724,1171.01859,0,0,48733.68359,0,69498.70313,71698.72656,61143.74219,73909.15625,70878.03906,72280.28906,0,0,null,2,"potential bp",0.960437102]
[238.1470618,1168.90625,0,42977.80859,50571.71875,55331.72656,72928.16406,56348.95703,59155.14063,0,71748.16406,73661.96875,0,0,null,2,"centroid artefact",0.987306622]
[238.1494866,1171.037788,0,43992.53516,50723.44141,55020.37109,72289.14844,51790.08984,53853.01563,56208.27344,53055.26953,64526.39453,0,0,null,2,"centroid artefact",0.989035358]
[725.279342,1169.738754,0,35744.29688,0,72064.03906,67077.10156,49684.98438,42019.50781,36812.10156,51341.92188,58343.92969,0,0,null,2,"potential bp",0.897300256]
[238.0329087,1169.511246,0,0,43035.57422,59025.05078,69810.80469,53851.45703,52010.01563,49949.125,54926.6875,63559.50391,0,0,null,2,"centroid artefact",0.880316332]
[238.0478478,1170.358887,0,48541.00781,47870.49219,42546.93359,69781,55280.94922,54225.12109,53938.74609,61513.78125,64228.89063,0,0,null,2,"centroid artefact",0.987179329]
[238.0452768,1169.605713,0,0,51922.05859,0,68743.03125,51705.80469,50963.16406,48837.53516,52892.21094,57234.05469,0,0,null,2,"centroid artefact",0.976750978]
[537.1118894,1170.818741,0,56814.54297,0,68592.02344,53460.14844,52247.33984,47957.27344,54535.38672,60387.5,59601.26953,0,0,null,2,"potential bp",0.962130669]
[476.2858567,1168.51287,0,0,0,49328.46094,65239.49609,43261.46875,38822.87891,57260.65234,57764.46484,66944.28125,0,0,null,2,"potential bp",0.973898351]
[1012.318482,1169.666667,0,63956.25,55838.62109,66365.39063,56858.01172,63287.65234,59621.29297,52598.25781,57349.45703,60049.82031,0,0,null,2,"potential bp",0.959794006]
[238.0354197,1170.769989,0,40234.5625,51364.78906,61042.14063,66334.08594,0,46238.98828,47725.13672,51722.28125,59369.9375,0,0,"HMDB12208",2,"centroid artefact",0.965947404]
[238.1544437,1170.903334,0,40257.26953,44775.99609,51252.09375,65325.91797,53570.85547,45724.98828,52468.30078,55661.96484,57688.87891,0,0,null,2,"centroid artefact",0.986394769]
[238.1519843,1168.842231,0,44156.91406,47859.91797,55886.48828,61637.94141,54016.35938,47719.77734,56631.00391,60525.62109,65010.28906,0,0,null,2,"centroid artefact",0.985419916]
[238.0305295,1170.199997,0,47644.37891,0,50508.89063,64543.92969,49832.90234,51948.46484,42765.92578,46452.11719,52218.5,0,0,null,2,"centroid artefact",0.853717294]
[238.1569497,1168.427789,0,37146.48047,46258.71875,43336.29297,64031.29297,48292.60938,45320.14844,52819.96484,53434.66406,55449.91797,0,0,"LMFA02010010,  LMFA02010011,  LMPR0103390002",2,"centroid artefact",0.983916361]
[238.1667988,1168.147786,0,33654.79297,43559.38281,48053.46875,63482.26563,48514.65625,47128.74219,49360.875,50258.60547,62460.85938,0,0,null,2,"centroid artefact",0.95043981]
[238.0428808,1168.994995,0,40630.08594,48030.75391,0,61859.63281,53678.87109,50517.30469,48566.03516,47665.42578,55016.77734,0,0,null,2,"centroid artefact",0.989673701]
[238.0378951,1170.074982,0,37657.54688,48944.125,0,61576.17578,48957.53906,47843.44922,44001.58984,48800.27734,53409.64844,0,0,null,2,"centroid artefact",0.954134337]
[276.0455998,1171.605994,0,40605.97656,34523.05078,35618.04688,58424.41797,50664.26172,35055.15625,61500.80078,55378.80859,56064.78125,0,2508.732422,null,2,"potential bp",0.926202823]
[238.1593919,1169.271255,0,36964.17969,0,50692.71875,59950.73047,48134.44922,45069.41406,50879.89063,52586.92188,61118.33984,0,0,null,2,"centroid artefact",0.983279215]
[142.2000252,1168.43221,0,32400.32617,39781.01563,44001.66797,55537.78516,42280.60547,43454.30078,37132.76172,45380.49219,46904.79688,0,0,null,2,"fragment?",0.986202208]
[82.50266104,1168.027805,0,43620.19922,39901.8125,37534.25391,48973.23438,51056.98047,40532.10156,48983.05078,48123.50391,47399.25781,0,0,null,2,"fragment?",0.991145693]
[487.1820207,1172.141113,0,30363.99414,46168.65625,42334.21875,44263.83594,41385.20703,34791.5,49729.25,46997.10547,45528.51563,0,0,null,2,"potential bp",0.906611118]
[238.027999,1167.951118,0,30455.80469,38325.86328,3858.580811,49656.87891,43670.35156,35376.89063,38731.46484,40993.06641,40829.74219,0,0,null,2,"centroid artefact",0.98798464]
[96.06071154,1167.742228,0,42572.44531,46527.89844,44272.13672,46706.60938,45694.71484,43767.35938,44232.24609,45021.92188,49075.31641,0,0,null,2,"fragment?",0.990267807]
[238.1718295,1170.210002,0,28804.13867,34323.77734,36413.04688,42836.36328,37289.17188,35814.42578,37203.87109,38956.51172,48001.90625,0,0,null,2,"centroid artefact",0.987377694]
[238.1742909,1166.229994,0,29955.51367,31178.94531,37217.75,23092.54883,39671.69922,36851.67578,39853.78906,39846.60938,43141.59375,0,0,null,2,"centroid artefact",0.988267048]
[477.169084,1167.371408,0,0,31915.05078,32101.24023,39553.34375,27583.99609,0,27501.77148,32151.98633,33007.98047,0,0,null,2,"potential bp|N15 isotope #1",0.94716399]
[94.25382537,1169.396661,0,15272.52637,21707.03125,23465.58594,32914.42578,21714.87695,22963.75391,17789.58594,27969.4043,27520.52344,0,0,null,2,"fragment?",0.969763892]
[81.03976462,1168.432237,0,11690.21289,17233.0625,17332.31641,22919.89258,16561.67383,17481.88867,16196.60645,17952.8457,20165.75977,0,0,null,2,"fragment?",0.967214416]
[79.56455553,1168.292209,0,16528.23438,19286.49609,17894.85352,19852.0332,18308.83398,17917.22852,17894.45508,21513.68164,19074.98242,0,0,null,2,"fragment?",0.964273114]
[92.38642314,1172.856262,0,12956.13574,13816.39551,0,15641.15234,13353.66211,12404.18945,17333.69727,19026.49414,16341.83984,0,0,null,2,"fragment?",0.961395643]
[76.98935458,1171.587782,0,12217.1543,13839.8418,13859.7998,15857.9541,13317.5459,14361.2002,13491.12988,15516.46973,14973.85449,0,0,null,2,"fragment?",0.975333126]
[96.10857536,1169.12001,0,11245.74316,0,11789.53711,12636.67676,13560.92285,12963.43262,11875.10449,13498.5166,13231.4248,0,0,null,2,"fragment?",0.926222228]
[131.0945303,637.6309149,0,{"v":11100000,"d":"1.11E+07"},{"v":14500000,"d":"1.45E+07"},{"v":16200000,"d":"1.62E+07"},{"v":19700000,"d":"1.97E+07"},{"v":15900000,"d":"1.59E+07"},{"v":16700000,"d":"1.67E+07"},{"v":13200000,"d":"1.32E+07"},{"v":15400000,"d":"1.54E+07"},{"v":16100000,"d":"1.61E+07"},190213.1563,622541.875,"ILE,  HMDB01645,  HMDB00172,  HMDB00557,  LEU,  HMDB00687,  LMFA01100042,  LMFA01100035,  HMDB01901,  HMDB03640",3,"bp",0.989351791,1]
[85.08915165,636.3053385,0,2121991,2698020.75,2884508.5,4024657.5,3390727.5,3644631.25,0,3153221.25,3436737.25,0,107363.4063,null,3,"fragment?",0.990604544]
[204.0897389,637.4149114,0,825958.1875,1163283.25,1220164.5,1403503.375,1165675.625,1212949.5,1018219.688,1154904.125,1209024.375,87163.99219,299203.25,"HMDB00929,  TRP",3,"potential bp",0.981622449]
[132.0976775,635.4496404,0,727322.4375,973690.1875,1062744,1347500.25,1081316.125,1116259,892507.75,1030546.75,1095056.375,10103.79199,37151.81641,null,3,"bp|C13 isotope #1",0.991157056]
[187.0631222,637.407271,0,233511.125,327047.875,354148.7813,482159.7188,366816.25,422133.0938,309516.125,344250.3125,427125.75,20950.64844,95325.64844,"HMDB00734",3,"potential bp",0.985879257]
[131.0991228,636.0605957,0,73805.17969,101289.9297,121943.7969,219475.0156,133043.0625,141940.0156,90839.38281,121882.2109,109442.0625,1239.152832,0,null,3,"centroid artefact",0.975614921]
[131.0889666,639.3083984,0,72117.67188,93656.85938,115668.9688,218097.2969,114078.4766,127357.8203,43416.35156,96310.89063,93997.45313,0,4676.828613,null,3,"centroid artefact",0.97350064]
[172.1209637,636.6090027,0,137251.8125,193734.4375,214305.1875,197410.0156,170166.125,176793.7344,129745.3828,157621.9844,153833.9688,0,62881.05078,null,3,"2M+ACN+H",0.980906716]
[131.1001355,633.9282104,0,68164.97656,89820.45313,117365.4375,135141.0313,109846.4609,112996.8047,99688.26563,121021.5625,99179.40625,1267.233521,0,null,3,"centroid artefact",0.979473341]
[131.1011214,638.560199,0,59332.38281,80187.73438,106666.875,132689.0625,95481.05469,105023.3672,67677.5,93671.16406,87347.625,0,4103.479492,null,3,"centroid artefact",0.980506179]
[205.0929086,637.2905495,0,84366.85156,106902.5,130405.5313,131519.7344,103793.3672,117707.4141,100027.5078,101345.3438,116298.5078,6521.511719,29217.6582,null,3,"potential bp|C13 isotope #1",0.983903323]
[131.0899548,638.2349915,0,83347.82813,102580.0547,124425.9609,131169.5,117792.7109,124112.3047,102898.4922,129284.5156,95138.90625,0,4295.524414,null,3,"centroid artefact",0.968814498]
[131.087931,637.0470093,0,62802.09375,78598.1875,98225.98438,115981.3359,102625.5781,92746.11719,79749,92484.42188,103255.6563,0,3773.316406,null,3,"centroid artefact",0.979766531]
[131.1021433,636.2778137,0,59854.99609,68851.1875,102069.4766,109350.6016,95990.23438,94055.625,82794.26563,85105.52344,93579.19531,0,3399.281738,null,3,"centroid artefact",0.982840403]
[131.0869094,635.7817459,0,54688.73047,80973.21094,91960.9375,108785.4453,83935.21094,99609.36719,64918.65625,77573.875,0,0,0,null,3,"centroid artefact",0.980795577]
[131.0807955,639.1006605,0,40389.35156,48618.76563,63517.80469,97102.40625,61392.91016,65334,40693.11719,48955.65234,0,0,2276.75,null,3,"centroid artefact",0.964664291]
[131.0838666,638.9026761,0,48605.69141,51233.88281,75499.82813,80860.20313,72625.35156,97069.20313,55289.51563,59476.98828,48286.00781,0,0,null,3,"centroid artefact",0.972728118]
[131.0858888,637.8933512,0,59451.23828,63054.51953,87477.29688,93381.30469,86449.84375,85254.13281,67676.92188,74353.29688,0,0,2873.200928,null,3,"centroid artefact",0.980345912]
[131.1062221,636.0000068,0,40960.35156,54529.53516,74096.52344,92749.0625,67146.17188,86721.46094,52633.43359,63940.27344,72411.71094,0,0,null,3,"centroid artefact",0.962017542]
[131.1041736,636.0053507,0,49883.05859,58835.375,75929.39844,88179.23438,77226.21094,89049.08594,63605.54297,71802.85938,69131.23438,0,0,null,3,"centroid artefact",0.981676989]
[131.0818376,639.4212097,0,38303.67188,56097.42578,67059.50781,84863.60156,60034.60156,71487.53906,43407.08203,57114.22266,42003.28516,0,2375.110352,null,3,"centroid artefact",0.949525684]
[131.1072378,635.6599935,0,41841.28906,62227.17188,61403.73438,79142.58594,60266.82813,72670.24219,58376.83203,55006.98047,59136.3125,0,0,null,3,"centroid artefact",0.962727725]
[131.0828216,636.3299967,0,40724.82813,69656.46094,67419.77344,78358.84375,60682.94141,63038.94922,63062.82031,56384.36719,61008.95703,0,0,null,3,"133.10-H2",0.964761062]
[131.0798247,641.4500054,0,31305.08398,41004.71484,49497.0625,63624.5625,58762.08984,53400.17969,36857.54297,0,75362.5,0,1731.627319,null,3,"centroid artefact",0.970592839]
[131.1082576,638.2140096,0,35846.125,45394.32422,54278.33203,71384.42188,58776.47656,56766.69141,41611.98828,52819.79688,52996.64844,0,0,null,3,"centroid artefact",0.950034051]
[131.1103248,635.5770035,0,36935.125,30265.0918,55362.44922,71160.15625,59265.05859,58725.96094,38076.34766,47712.97656,0,0,0,null,3,"centroid artefact",0.937029623]
[131.0787682,637.5366686,0,33236.4375,49893.85938,59437.78125,66943.70313,50966.41797,51850.00391,39513.19141,49960.3125,0,0,1900.529663,null,3,"centroid artefact",0.934598024]
[131.1093082,640.6313341,0,27469.28906,46412.06641,57971.85547,66320.1875,50430.60156,58195.01953,37171.89063,44607.31641,0,0,1916.06311,null,3,"centroid artefact",0.955283864]
[133.0983986,635.4486084,0,36102.91406,47535.875,52759.39844,60068.39063,50788.50781,54165.34375,47333.41797,48645.91406,57923.38281,0,1519.503418,null,3,"potential bp|N15 isotope #1",0.980996131]
[131.1113241,637.9169922,0,29002.61914,45007.95313,52911.87109,52831.78125,59177.25781,46801.50391,40717.6875,44620.94141,47015.69141,0,1990.686157,null,3,"centroid artefact",0.942736115]
[131.0746923,636.5507996,0,28446.33594,33136.30469,38392.24609,57257.66406,43184.28125,43339.24219,25966.6543,31781.30664,35735.39063,0,1627.67041,null,3,"centroid artefact",0.959920768]
[131.0736685,635.8206719,0,22845.56055,29962.42383,31548.28516,43259.83203,38028.94141,38328.48047,29412.00977,30783.16016,54321.60938,0,0,"HMDB00466",3,"centroid artefact",0.978635578]
[131.1153941,635.8273248,0,24628.45508,33434.13672,41237.82813,49147.48047,38696.66797,38131.17578,26691.00586,31612.24023,32876.00391,0,0,null,3,"centroid artefact",0.972371769]
[131.1163946,637.6939901,0,21831.55469,28684.26367,34751.04297,46356.33203,35413.11719,39050.74219,27364.35938,33074.20313,27715.625,0,0,null,3,"centroid artefact",0.972839176]
[131.0726522,641.1353285,0,25897.21289,33050.33984,43512.13281,42725.87891,36633.46875,38719.99609,25232.08789,31712.12695,45326.02734,0,0,null,3,"centroid artefact",0.958834452]
[131.1143974,640.144516,0,23745.68164,29746.53711,37197.19531,44724.61328,41602.94922,41782.16797,36410.85156,44412.80859,0,0,0,null,3,"centroid artefact",0.967533721]
[132.0911302,637.515998,0,23165.75977,29279.09375,34376.60938,43666.08594,39362.89453,37127.78516,29719.11523,36332.66406,32213.76563,0,0,null,3,"bp|N15 isotope #1",0.9802737]
[131.2173884,641.0999959,0,20776.70508,22561.23047,31397.97266,41117.46875,30544.26563,31353.84375,18979.40039,20563.99414,36378.38672,0,0,null,3,"potential bp",0.945586194]
[131.1194962,635.6613363,0,18507.1582,23548.24414,34261.98047,41031.67578,36339.28125,34622.42188,25574.05664,33512.25781,27102.04102,0,0,null,3,"centroid artefact",0.975979849]
[131.0716516,641.3233303,0,21288.4375,28335.63672,32712.06445,39995.67188,34787.42188,33477,20433.11719,26879.36719,0,0,1306.196167,null,3,"centroid artefact",0.979139707]
[131.11844,634.800666,0,19275.05078,25345.22852,33628.19922,39409.59766,32899.72656,28825.07227,23112.49609,27204.6875,29264.06641,0,0,null,3,"centroid artefact",0.980088362]
[246.1212154,633.7946642,0,22607.13477,37790.16016,35309.74219,39363.77344,34247.76953,34921.99609,25403.34766,33715.69922,38927.01172,0,0,"HMDB11166,  HMDB11172,  PEPTIDE_7,  PEPTIDE_28",3,"potential bp",0.976482252]
[131.1174169,635.8313327,0,22401.61523,25306.08594,32378.36914,38208.78125,29965.41406,35521.42578,25018.5957,34893.62109,30772.18359,0,0,null,3,"centroid artefact",0.975428166]
[188.0662903,637.6860019,0,21301.21484,27162.74414,29827.21094,37145.27734,29486.46875,35699.21094,22203.875,28792.97266,36652.18359,3052.83667,7110.76123,null,3,"potential bp|C13 isotope #1",0.973053565]
[131.0706138,635.5874939,0,26248.20508,25868.03711,35969.64844,35841.64453,30184.13672,34982.19922,24047.46875,33131.92578,0,0,0,null,3,"centroid artefact",0.975531113]
[131.1235245,638.1660088,0,15075.50684,19678.79883,27154.55469,34125.21094,22557.48633,26412.91016,19758.35742,24830.4082,21208.20703,0,0,null,3,"centroid artefact",0.978115497]
[131.0655552,637.5433417,0,17023.65039,20892.80078,26012.08398,31864.53125,26390.77148,28174.02539,16045.21582,21945.27148,24566.65039,0,0,null,3,"centroid artefact",0.979255378]
[131.0614218,639.9134979,0,14415.71777,20491.92969,0,27427.25977,23327.22266,23761.64453,13482.62598,19798.93164,31788.08203,0,0,null,3,"centroid artefact",0.973815139]
[131.1245573,638.8860067,0,14984.35254,19374.21289,25994.07813,30975.35742,25416.3418,24420.52344,18684.04492,23734.71484,23497.69141,0,0,null,3,"centroid artefact",0.976508548]
[131.0634783,635.7802505,0,15041.47559,21005.27539,25305.58398,30441.24609,23302.77148,27205.80273,15838.64063,21638.4668,0,0,0,null,3,"centroid artefact",0.97315928]
[131.1265946,636.683336,0,12907.44824,19611.93945,26173.42773,29724.34766,23128.48047,22371.95703,18089.37305,22231.37109,21757.63281,0,0,null,3,"centroid artefact",0.982103839]
[131.1255415,638.6227493,0,15053.30566,0,23298.07031,29697.52344,23326.28906,23155.45703,18973.27344,21526.86133,22808.77539,0,0,null,3,"centroid artefact",0.976023456]
[133.1004396,638.7259996,0,13744.27734,19336.62695,24505.12305,29089.75586,23823.08008,20639.29883,18454.67383,24026.38086,24852.77539,0,0,null,3,"bp|C13 isotope #2",0.96933544]
[131.0644967,639.4027557,0,15764.99414,20811.37695,24837.15039,28699.64453,26170.86914,27859.85547,18832.60742,18721.41797,0,0,0,null,3,"centroid artefact",0.97652509]
[280.1419512,639.2752533,0,0,19844.77734,24048.35938,20871.24609,16617.50977,17994.86914,15421.36035,16878.43555,28434.04297,0,0,"PEPTIDE_121",3,"potential bp",0.962542231]
[131.1286246,635.1353285,0,13555.57617,16764.97656,21645.9082,27723.62891,21574.63281,20777.92578,16316.15527,19713.70117,19765.23828,0,0,null,3,"centroid artefact",0.981974552]
[131.1296415,636.5,0,11786.97461,16252.8584,22158.69531,27188.52344,20520.17383,21988.43164,15791.92676,19287.61719,18066.76367,0,0,null,3,"centroid artefact",0.979242304]
[131.1276114,634.8066745,0,13889.19727,16216.42285,23964.50977,26413.22656,23769.94922,23835.81445,20181.62305,20977.58984,18777.04297,0,0,null,3,"centroid artefact",0.981947244]
[131.1306626,636.1553345,0,13628.65039,15205.4707,21636.55664,25125.77539,21498.19531,19430.5918,17036.19922,18926.04688,18548.74023,0,0,null,3,"centroid artefact",0.98222264]
[131.0584244,641.7765045,0,13871.88867,17846.51758,0,24465.41406,19285.19141,21683.62109,13773.13574,18166.51953,16001.05566,0,0,"LMFA01060169,  LMFA01060171,  L-GLUTAMATE_GAMMA-SEMIALDEHYDE,  GLUTAMATE-1-SEMIALDEHYDE,  HMDB06055,  HMDB00783,  HMDB00766,  HMDB00725,  5-AMINO-LEVULINATE,  HMDB01149,  HMDB06272,  HMDB02104,  HMDB02113",3,"centroid artefact",0.969353216]
[131.1316846,636.3346693,0,12620.81348,16772.41797,20232.33789,24031.33203,20775.35156,21079.08398,14432.40332,18813.91602,17468.0332,0,0,null,3,"centroid artefact",0.98038957]
[131.1327032,636.5046658,0,11142.2627,14874.89063,20183.125,23343.82617,19386.13672,18271.99023,15901.11719,18040.17188,17089.55078,0,0,null,3,"centroid artefact",0.981251268]
[131.1388235,635.998664,0,10354.66992,12195.62598,16897.77734,22237.16211,16421.70117,15983.2041,12974.92383,14772.89746,14713.32324,0,0,null,3,"centroid artefact",0.977388888]
[131.1377963,639.0620049,0,9342.932617,12782.58887,16948.69922,21277.26367,17344.61523,17237.38281,13221.25977,17973.89844,14793.11426,0,0,null,3,"centroid artefact",0.983154836]
[307.0377477,638.1480026,0,9520.303711,12047.64746,14305.45508,19643.56641,0,19369.22852,20634.77539,15558.62012,17830.95898,0,0,null,3,"potential bp",0.954340011]
[131.1397967,636.5365775,0,0,13331.67188,0,20480.95508,17192.15039,16792.73438,12453.43164,15396.36914,15655.29297,0,0,null,3,"centroid artefact",0.980182823]
[131.1408591,635.8346558,0,9416.630859,12344.95508,15852.05078,19946.38867,15521.86035,16357.81738,12815.11133,16681.04688,14478.39063,0,0,null,3,"centroid artefact",0.979989255]
[131.1439219,635.6599935,0,8489.652344,12995.07422,15373.46777,19785.06055,15078.72461,14695.04883,12013.47168,14311.4043,13945.09863,0,0,null,3,"centroid artefact",0.976013201]
[131.1428928,639.0340101,0,10043.76465,18488.61328,15257.87598,19272.5293,15221.80859,13719.31152,12699.58984,15040.70703,14519.40625,0,0,"HMDB11634",3,"centroid artefact",0.97506573]
[131.1418828,635.9860026,0,7867.856934,10755.81836,16372.46484,18984.74414,16303.7959,15010.64453,12392.62109,14204.28516,14283.68066,0,0,"HMDB11634",3,"centroid artefact",0.974777226]
[131.1449317,635.8233439,0,8037.003906,10664.05664,14278.05371,18774.97656,14002.31836,17140.69727,11731.67578,13246.5752,14487.65332,0,0,null,3,"centroid artefact",0.978277139]
[131.145926,639.0052567,0,7747.583496,0,13750.88672,17672.43945,14047.56934,13439.88574,11037.81836,12905.82617,14182.60938,0,0,null,3,"centroid artefact",0.974569481]
[131.1500223,634.9793294,0,8262.180664,9708.681641,13215.73535,17161.69922,13412.68555,11166.40527,10764.22461,13012.52441,12639.3252,0,0,null,3,"centroid artefact",0.97267242]
[131.1490173,636.8393351,0,6753.856934,9571.540039,13614.51855,17119.23242,12929.36523,12891.54492,10846.60352,12945.23535,11795.4668,0,0,null,3,"centroid artefact",0.972879024]
[131.1510382,638.7360026,0,7308.88916,9710.410156,13219.95215,16057.08691,13143.78027,13467.31055,10579.36035,13011.52637,9505.849609,0,0,null,3,"centroid artefact",0.973537286]
[131.1551241,638.3813341,0,6809.853027,8767.838867,11500.04004,15646.81641,11863.40723,12369.56445,9503.792969,11203.82324,10348.53906,0,0,null,3,"centroid artefact",0.97466078]
[131.1520653,635.8266669,0,7143.578613,11122.62012,12846.23047,15415.86523,11808.27344,11997.05469,10237.91797,10982.98242,11457.22559,0,0,null,3,"centroid artefact",0.981291805]
[131.1469619,638.6700168,0,8306.418945,10207.13086,14412.92969,14191.85059,14872.55176,13400.50586,12016.54199,13039.0127,14263.60059,0,0,null,3,"centroid artefact",0.973396493]
[132.1012021,641.6677551,0,6301.958984,10264.82031,10406.39551,14580.02539,8395.255859,0,10207.08398,11030.61816,13329.94727,0,0,null,3,"potential bp",0.865439416]
[131.1571401,636.6135101,0,0,8202.165039,11010.23535,14132.9502,11748.72363,12108.38965,9033.043945,10763.08594,11665.39355,0,0,null,3,"centroid artefact",0.974522629]
[131.0279225,635.6880035,0,7823.099609,12120.65527,0,13420.00781,11789.88281,12043.13574,7781.449707,9779.9375,9232.625,0,0,null,3,"fragment?",0.932034459]
[131.1602021,641.0833469,0,6092.677246,6918.535645,11343.28418,13354.36426,10611.25977,9471.017578,8920.538086,9271.37207,10292.48145,0,0,null,3,"potential bp",0.96575629]
[131.1622343,642.0270081,0,6490.470703,0,10264.52344,12558.45898,8979.870117,9210.314453,8540.955078,11110.26367,9564.385742,0,0,null,3,"potential bp",0.97239427]
[131.1754436,642.2768642,0,0,0,10081.94141,9927.761719,8430.927734,8248.436523,7514.055664,6658.37793,8993.767578,0,0,null,3,"potential bp",0.944843887]
[204.0771127,639.6240112,0,6194.37207,8165.120605,7880.695313,8939.382813,7951.793457,7949.491211,7924.884277,8392.501953,8702.087891,0,3099.452148,null,3,"potential bp",0.854736696]
[131.0945193,658.8779907,0,0,0,0,{"v":17600000,"d":"1.76E+07"},{"v":14000000,"d":"1.40E+07"},{"v":14800000,"d":"1.48E+07"},0,{"v":12700000,"d":"1.27E+07"},{"v":14500000,"d":"1.45E+07"},0,610545.8125,"ILE,  HMDB01645,  HMDB00172,  HMDB00557,  LEU,  HMDB00687,  LMFA01100042,  LMFA01100035,  HMDB01901,  HMDB03640",4,"bp",0.990258667,1]
[85.08570234,657.2257462,0,14606.9248,17760.10547,20791.81445,47332.65625,21456.51953,25776.44922,0,31698.31445,21568.67188,0,0,null,4,"fragment?",0.953795321]
[131.126506,659.2229919,0,0,0,0,24440.52344,20541.375,20864.76953,15893.52051,18602.98633,17890.81055,0,0,null,4,"centroid artefact",0.985280544]
[131.1428342,658.23686,0,0,0,13120.43945,17795.24414,14907.11621,13275.7041,9090.555664,11540.16895,12537.94824,0,0,"HMDB11634",4,"centroid artefact",0.980950357]
[131.1397978,658.1159973,0,0,0,0,17139.70703,15935.06641,13121.8125,0,0,12211.8457,0,0,null,4,"centroid artefact",0.981551516]
[131.152035,658.5550028,0,0,8751.390625,0,13638.71777,10069.03223,11617.75098,0,10046.13867,10049.02539,0,0,null,4,"centroid artefact",0.982677593]
[262.0166623,656.5192413,0,3788.509766,5401.317871,0,9987.900391,5410.831543,5580.637695,3402.57251,3696.208008,6883.773438,0,0,null,4,"potential bp",0.810879357]
[781.5594625,446.4404968,0,{"v":13700000,"d":"1.37E+07"},{"v":12200000,"d":"1.22E+07"},{"v":13600000,"d":"1.36E+07"},{"v":12000000,"d":"1.20E+07"},{"v":13200000,"d":"1.32E+07"},{"v":12300000,"d":"1.23E+07"},{"v":16000000,"d":"1.60E+07"},{"v":14700000,"d":"1.47E+07"},{"v":14200000,"d":"1.42E+07"},0,78983.17188,"LMGP01011056,  LMGP01011050,  LMGP01011049,  LMGP01010007,  HMDB08623,  HMDB08429,  HMDB08462,  LMGP01010630,  LMGP01010631,  LMGP01010629,  HMDB08365,  HMDB08398,  HMDB08234,  HMDB08202,  HMDB08203,  LMGP01010772,  LMGP01010773,  LMGP01010775,  LMGP01010774,  LMGP01010776,  HMDB08170,  HMDB08169,  HMDB08138,  HMDB08106,  HMDB08107,  LMGP01010898,  LMGP01010897,  LMGP01010899,  LMGP01010923,  LMGP01010924,  LMGP01010921,  LMGP01010922,  LMGP01010927,  HMDB08042,  LMGP01010928,  LMGP01010925,  LMGP01010929,  LMGP01010918,  LMGP01010919,  HMDB08073,  HMDB08074,  LMGP01010949,  LMGP01010939,  LMGP01010938,  LMGP01010937,  LMGP01010930,  HMDB08013,  HMDB08014,  LMGP01010955,  HMDB07983,  HMDB07982,  HMDB07889",5,"bp",0.947098267,1]
[833.5887654,447.7795512,0,{"v":12800000,"d":"1.28E+07"},{"v":12700000,"d":"1.27E+07"},{"v":11200000,"d":"1.12E+07"},{"v":11800000,"d":"1.18E+07"},{"v":13900000,"d":"1.39E+07"},{"v":11400000,"d":"1.14E+07"},{"v":12900000,"d":"1.29E+07"},{"v":13000000,"d":"1.30E+07"},{"v":11100000,"d":"1.11E+07"},0,0,null,5,"835.60-H2",0.954775141]
[831.57341,446.5893317,0,9784244,{"v":10700000,"d":"1.07E+07"},9689128,{"v":10600000,"d":"1.06E+07"},{"v":11300000,"d":"1.13E+07"},9823947,{"v":11200000,"d":"1.12E+07"},{"v":10800000,"d":"1.08E+07"},9626765,0,0,null,5,"829.56+H2",0.952103911]
[829.5587405,443.5289978,0,{"v":10400000,"d":"1.04E+07"},{"v":10600000,"d":"1.06E+07"},9181043,9441406,9913265,8358044.5,{"v":11000000,"d":"1.10E+07"},{"v":10500000,"d":"1.05E+07"},9622639,0,32052.62109,"LMGP01011052,  LMGP01011053,  LMGP01011047,  LMGP01011048,  LMGP01011118,  HMDB08665,  HMDB08666,  HMDB08698,  HMDB08699,  HMDB08730,  HMDB08634,  HMDB08443,  HMDB08444,  HMDB08477,  HMDB08476,  HMDB08508,  HMDB08507,  HMDB08380,  HMDB08412,  HMDB08220,  HMDB08221,  HMDB08252,  HMDB08188,  HMDB08187,  HMDB08156,  LMGP01010948,  LMGP01010947",5,"827.54+H2",0.953522423]
[783.5742635,446.8413971,0,8723961,8537556,9139260,9820590,{"v":10100000,"d":"1.01E+07"},9767900,9605024,8876350,9505649,0,34549.44141,"HMDB08591,  HMDB08332,  LMGP01010628,  LMGP01010625,  LMGP01010624,  LMGP01010627,  LMGP01010626,  LMGP01010621,  LMGP01010620,  LMGP01010623,  LMGP01010622,  HMDB08364,  HMDB08397,  HMDB08201,  LMGP01010770,  LMGP01010771,  HMDB08168,  HMDB08137,  HMDB08136,  HMDB08105,  LMGP01010893,  LMGP01010894,  LMGP01010896,  LMGP01010895,  HMDB08041,  HMDB08040,  HMDB08072,  HMDB08012,  HMDB07921,  HMDB07980,  HMDB07981",5,"double bond",0.964481206]
[835.6035048,446.4676971,0,6876469,6691938,5876573,6888585.5,8848073,7268580.5,7494629.5,7410732,6097212.5,0,21216.67969,null,5,"833.59+H2",0.961635303]
[782.5628427,446.5720978,0,6580687.5,5863309.5,6386874,5820942.5,6396713.5,5906574.5,7344500,6870058.5,7031292.5,0,33047.6875,null,5,"780.55+H2",0.947706201]
[757.5603435,448.7314564,0,6888123.5,6344327.5,7070318,6800999,6394417.5,6266541,6571749.5,6652790.5,6906384.5,4690.477539,33460.62891,"HMDB10565,  LMGP02010350,  LMGP02010331,  LMGP02010333,  LMGP02010338,  LMGP01010589,  LMGP01010588,  LMGP01010587,  LMGP01010585,  LMGP01010586,  LMGP01010594,  LMGP01010595,  LMGP01010596,  LMGP01010590,  LMGP01010591,  LMGP01010592,  LMGP01010593,  HMDB08328,  LMGP01010688,  LMGP01010689,  LMGP01010687,  LMGP01010680,  LMGP01010678,  HMDB08296,  LMGP01010728,  LMGP01010727,  LMGP01010726,  LMGP01010745,  HMDB08133,  HMDB08101,  LMGP01010886,  LMGP01010887,  LMGP01010920,  LMGP01010926,  HMDB08068,  LMGP01010933,  LMGP01010932,  HMDB08004,  HMDB08005,  HMDB09549,  HMDB07912,  HMDB07973,  HMDB07880,  HMDB08909",5,"755.54+H2",0.96140694]
[834.5925873,448.074663,0,6213866.5,6525108,5429420.5,5810995,6659766.5,5688748,6320298.5,6264834.5,5499805.5,0,0,null,5,"836.61-H2",0.955288385]
[830.5620724,446.2915548,0,5437988,5525312,4625261.5,5286905.5,5350220,4391577.5,5845643.5,5806916,4927007,0,0,null,5,"828.55+H2",0.960577908]
[832.5772395,447.0398865,0,4996999.5,5293804.5,4595591.5,5099229,5354123,4831976,5291731.5,5274289,4646834,0,0,null,5,"830.56+H2",0.952108801]
[805.558942,444.9801971,0,4532964.5,4824317,4078581,4254044,4582968,4124010.5,4590070.5,5041015.5,4095028,0,17801.39844,"LMGP01011057,  LMGP01011051,  LMGP01011117,  LMGP01011115,  LMGP01011116,  HMDB08660,  HMDB08693,  HMDB08725,  HMDB08434,  HMDB08467,  HMDB08499,  HMDB08498,  HMDB08339,  LMGP01010649,  HMDB08371,  HMDB08370,  HMDB08404,  HMDB08403,  LMGP01010653,  LMGP01010654,  LMGP01010650,  LMGP01010652,  LMGP01010651,  HMDB08243,  HMDB08212,  HMDB08211,  HMDB08178,  HMDB08179,  HMDB08148,  HMDB08147,  LMGP01010844,  HMDB08116,  HMDB08024,  LMGP01010907,  HMDB08022,  LMGP01010908,  HMDB08083,  LMGP01010944,  LMGP01010943,  HMDB07991,  HMDB04866",5,"803.54+H2",0.950492891]
[784.5783215,447.1366974,0,3809968.5,3724825,4114280.75,4384796,4535688,4251227.5,4093670.5,3887809.25,3964774.5,0,15802.14355,null,5,"782.56+H2",0.958460317]
[807.5742237,445.5720978,0,3976403.75,3910844.75,3324848.25,3769119.75,4127798.25,3867990.5,4119710.25,3994847.25,3622286.5,0,13806.36426,"LMGP10010004,  HMDB08692,  HMDB08659,  HMDB08627,  HMDB08432,  HMDB08433,  HMDB08466,  HMDB08465,  HMDB08497,  HMDB08337,  HMDB08338,  LMGP01010645,  LMGP01010644,  LMGP01010647,  LMGP01010646,  LMGP01010648,  HMDB08306,  HMDB08369,  HMDB08402,  HMDB08242,  HMDB08210,  LMGP01010806,  LMGP01010807,  LMGP01010805,  HMDB08177,  HMDB08146,  HMDB08139,  HMDB08115,  HMDB08114,  HMDB08021,  LMGP01010905,  LMGP01010906,  HMDB08050,  HMDB08082,  HMDB08081,  HMDB07989,  HMDB07990",5,"809.59-H2",0.950898577]
[809.5898896,449.4069994,0,3315889.75,3144026.25,3027394.75,3096867.5,3819941.5,3143969.25,3672846.5,3563206,3013107.25,0,0,"HMDB08626,  HMDB08431,  HMDB08464,  HMDB08336,  LMGP01010643,  LMGP01010642,  HMDB08304,  HMDB08305,  HMDB08367,  HMDB08368,  HMDB08401,  HMDB08400,  HMDB08273,  HMDB08241,  HMDB08209,  LMGP01010804,  LMGP01010802,  LMGP01010803,  LMGP01010801,  HMDB08176,  HMDB08145,  HMDB08113,  HMDB08112,  LMGP01010904,  HMDB08049,  HMDB08048,  HMDB08079,  HMDB08080,  HMDB07988",5,"807.57+H2",0.963993301]
[836.6079564,446.1743988,0,3052437,3076634,2775154,3323707.5,3767418.5,3439610.5,3342554.25,3414379,2954100,0,8762.792969,null,5,"834.59+H2",0.96212426]
[758.5636267,448.334903,0,3142284,2871544,3336379.5,2982271.5,2915018.75,2715568.5,3040151,2983983,3300903,0,13961.04883,null,5,"756.55+H2",0.964940665]
[729.5294803,448.0391022,0,2190430,1718035.875,2216162.25,2174748.5,1889572,1785706.125,2170901.25,1960728.125,2591887.25,0,7084.670898,"LMGP01010494,  LMGP01010496,  LMGP01010495,  LMGP01010685,  LMGP01010684,  LMGP01010683,  LMGP01010682,  HMDB09285,  HMDB08130,  HMDB08065,  HMDB08098,  HMDB08002,  HMDB07906,  HMDB07905,  HMDB07874,  HMDB08901",5,"fragment?",0.947183165]
[806.5624533,447.9266629,0,2293675.75,2474940.25,1884001.125,1889698.75,2290043.25,2035242.5,2362372.5,2461825.5,1999871.625,0,0,null,5,"804.55+H2",0.952422339]
[741.5656672,449.997779,0,1554644.875,1606485.25,1666207.625,2065564.5,2016122.125,2052269.25,1731956.5,1691527.5,1690827.75,0,0,"LMGP01020043,  LMGP01020042,  LMGP01020041,  LMGP01030008,  HMDB11306,  HMDB08159,  HMDB08029,  HMDB08030,  HMDB11273,  HMDB11211",5,"739.55+H2",0.962945279]
[808.5778705,445.642099,0,1854096.875,1966867.25,1662233,1662431.625,2016834.625,1998579,2049487,1899157.125,1747928.375,0,7106.333496,null,5,"810.59-H2",0.950137766]
[767.5808151,446.8413971,0,1332815,1374610.875,1403113,1772539,1933922.875,1824528.25,1464659.375,1365608.125,1436388.75,0,4975.571777,"HMDB08422,  LMGP01020056,  LMGP01020057,  LMGP01020054,  LMGP01020055,  HMDB08390,  HMDB08226,  HMDB11310,  HMDB08193,  HMDB08162,  HMDB08161,  HMDB11277,  HMDB11245,  HMDB11246,  HMDB11219,  HMDB11218",5,"oxidation>H2O elimination",0.959547505]
[779.5439126,445.9063995,0,1683868.5,1509436,1670024,1139685.375,1214171.25,1149878.375,1837176.75,1749031,1675394,0,9832.619141,"LMGP01011305,  HMDB08689,  HMDB08656,  HMDB08624,  HMDB08430,  HMDB08463,  HMDB08495,  LMGP01010634,  LMGP01010633,  LMGP01010632,  LMGP01010694,  LMGP01010695,  HMDB08236,  HMDB08235,  HMDB08204,  HMDB08171,  HMDB08141,  HMDB08140,  HMDB08108,  HMDB08075,  LMGP01010958,  HMDB08016,  HMDB08015,  HMDB07922,  HMDB07984,  HMDB07890,  HMDB07891",5,"777.53+H2",0.946952209]
[810.5935989,446.6033966,0,1530107.875,1513158.5,1492371,1520468.875,1782259.25,1609504,1590059.75,1659626,1497959.375,0,6408.352051,null,5,"808.58+H2",0.968956633]
[755.54466,447.0042969,0,1557891.375,1330307.75,1460445.375,972206.5625,1003379.688,908517.625,1599964.625,1405415.125,1606970.375,0,6736.107422,"LMGP01010599,  LMGP01010598,  LMGP01010597,  LMGP01010546,  HMDB08329,  LMGP01010600,  LMGP01010601,  LMGP01010602,  HMDB08361,  HMDB08394,  LMGP01010690,  LMGP01010691,  LMGP01010681,  HMDB08199,  HMDB08166,  HMDB08134,  HMDB08006,  HMDB07913,  HMDB07974,  HMDB07975,  HMDB07882,  HMDB07881",5,"753.53+H2",0.946870211]
[730.5328196,450.7364468,0,917715.9375,777129.9375,957607.3125,923319.875,845787.0625,747997.1875,904544.625,806896,1068740.625,0,0,null,5,"fragment?|C13 isotope #1",0.945591229]
[771.5774372,450.7364468,0,985766.4375,990292.8125,930034,1053872.375,1036184.438,966380.4375,1039947.313,973539.625,1002150.75,0,0,"HMDB09097,  HMDB10564,  HMDB09032,  HMDB09065,  HMDB09000,  LMGP02010326,  LMGP02010329,  LMGP02010324,  HMDB09746,  LMGP02010122,  LMGP02010121,  LMGP02010120,  LMGP02010126,  LMGP02010127,  LMGP02010124,  LMGP02010125,  LMGP02010128,  HMDB08330,  LMGP01010610,  LMGP01010712,  LMGP01010730,  HMDB09256,  HMDB09257,  HMDB09288,  HMDB09225,  HMDB09550,  HMDB09518,  HMDB07946,  HMDB08882,  HMDB08974,  HMDB08942",5,"769.56+H2",0.957110955]
[742.5690984,450.2938911,0,775433.0625,703106.125,799859.9375,920626.5,933466.0625,963062.0625,797867.875,807303.5625,786354,0,0,null,5,"739.55+H2|C13 isotope #1",0.961773509]
[768.5841784,449.256663,0,635469.0625,609002.25,664698.125,901806.625,938404.25,893665.25,706000.5,713234,664336.9375,0,0,null,5,"oxidation>H2O elimination|C13 isotope #1",0.967583244]
[780.5471921,448.6632182,0,757306.375,707701.8125,781415.75,591767.875,545614.25,536665.4375,924106.625,811355.375,843010.875,0,0,null,5,"778.53+H2",0.945889997]
[855.5722132,446.1435547,0,655289.4375,617163,418229.0625,858597.0625,877988.8125,747035.6875,583761.75,630665.5,378709.0938,0,0,null,5,"857.59-H2",0.957461883]
[857.5881258,446.4405551,0,560181.625,657562.75,495291.5,849663,845298.0625,687702.125,532715.9375,618263.25,457657.9375,0,0,null,5,"859.60-H2",0.952398305]
[827.5440112,446.4399991,0,699538,686433.25,640248,555205.8125,593781.375,478277.0313,792398.8125,730356.8125,690294.8125,0,0,"HMDB08667,  HMDB08700,  HMDB08731,  HMDB08732,  HMDB08445,  HMDB08478,  HMDB08509,  HMDB08510,  HMDB08222,  HMDB08254,  HMDB08253,  HMDB08189",5,"829.56-H2",0.955996931]
[756.5480619,447.2689972,0,644758.625,609525.3125,734152.625,458628.25,451898.4375,426934.5313,728145.375,675032.5625,706043.125,0,3194.808838,null,5,"753.53+H2|C13 isotope #1",0.944790434]
[883.6035323,446.587443,0,441050,395512.2813,351843.8438,638784.6875,675748.4375,545566.625,383692.625,370345.7813,326646.5625,0,0,null,5,"885.62-H2",0.955112744]
[803.54274,444.8722015,0,535425.875,599970.5,504348.1563,406825.625,448410.9688,364010.0938,622366.0625,607856.75,579169.9375,0,7697.800293,"LMGP01011306,  HMDB08726,  HMDB08436,  HMDB08435,  HMDB08469,  HMDB08468,  HMDB08500,  HMDB08372,  LMGP01010697,  LMGP01010696,  HMDB08405,  HMDB08244,  HMDB08245,  HMDB08214,  HMDB08213,  HMDB08180,  HMDB08181,  HMDB08149,  HMDB08023,  LMGP01010945,  CONTAMINANTDB_0292",5,"805.56-H2",0.945577412]
[859.6037322,447.3372192,0,352225.25,393781.5625,339447.75,460234.2188,565672.75,496660.2813,427583.4375,329953.125,326557.2813,0,0,null,5,"861.62-H2",0.954918325]
[772.5802267,450.8864475,0,444101.875,533305.625,476987.0938,497425.2188,486949.4688,464015.0938,429322.5625,460777.5938,457377.2813,0,0,null,5,"769.56+H2|C13 isotope #1",0.961430062]
[819.5743775,448.2214423,0,516555.625,517387.8438,399234.5625,416562.9688,513721.75,478314.0938,500783.7188,476717.1875,447478.7813,0,0,"HMDB09659,  HMDB09691,  LMGP01010720,  HMDB09306,  HMDB09243,  HMDB09274,  HMDB09275,  HMDB09594,  HMDB09564,  HMDB09565,  HMDB09533,  HMDB09626,  HMDB09469,  HMDB09437,  HMDB09404",5,"817.56+H2",0.952389436]
[769.5616493,449.5555556,0,410135.0938,394123.4375,516626.375,368878.8125,391825.5938,289074,510575.9375,479513.3125,484458.9375,0,0,"HMDB09163,  HMDB09130,  HMDB09098,  HMDB09033,  HMDB09066,  HMDB09001,  HMDB09002,  LMGP01010611,  HMDB08363,  HMDB08396,  HMDB09354,  HMDB09321,  HMDB09258,  HMDB09290,  HMDB09289,  HMDB09227,  HMDB09226,  HMDB09551,  HMDB07947,  HMDB07948,  HMDB08975",5,"771.58-H2",0.939011536]
[856.5755467,445.843221,0,328422.9688,359853.2188,240332.4844,506385.5625,439324.625,430358.1875,301704.5,381302.0625,226227.9844,0,0,null,5,"858.59-H2",0.957198077]
[777.5281997,448.0735541,0,493835.5625,362050.4063,443922.4063,249613.2656,275409.25,240018.9219,473597.2188,429672.7813,489316.1563,0,0,"HMDB08690,  HMDB08722,  HMDB08657,  LMGP01010513,  LMGP01010512,  HMDB08496,  HMDB08237,  HMDB08206,  HMDB08205,  HMDB08172,  HMDB08173,  HMDB08142,  LMGP01010960,  LMGP01010953,  LMGP01010952,  HMDB08017,  LMGP01010951,  LMGP01010950,  LMGP01010957,  LMGP01010956,  LMGP01010954,  HMDB07924,  HMDB07923,  HMDB07892",5,"779.54-H2",0.939673712]
[821.5906283,448.6681078,0,363311.5,420755.2813,339316.4375,406511.0625,483845.625,427513.4375,429749.875,426918.625,396282.3125,0,0,"HMDB09756,  HMDB09658,  LMGP01010656,  HMDB09371,  LMGP01010719,  HMDB09338,  HMDB09241,  HMDB09242,  HMDB09273,  HMDB09212,  HMDB09593,  HMDB09562,  HMDB09563,  HMDB09532,  HMDB09531,  HMDB09625,  HMDB09468,  HMDB09436,  HMDB09403,  HMDB09500",5,"823.61-H2",0.953197828]
[858.5913902,445.993554,0,311524.8125,316137.0938,241424.1719,445165.0625,446582,372981.4063,297017.1563,290284.6875,228964.4844,0,0,null,5,"860.61-H2",0.961274463]
[755.5806705,451.0426636,0,355765.7813,359000.5938,342283.2188,446134.6875,415348.2188,441883.0938,355084.9688,321296.5313,374319.5938,0,0,"HMDB09313,  HMDB11357,  HMDB11382,  HMDB09281,  HMDB09282,  HMDB11447,  HMDB11414,  HMDB09576",5,"753.57+H2",0.981992273]
[828.5467714,446.5897759,0,382131.9063,391113.7813,328165.7188,308314.875,348352.0938,291760.25,434089.75,407256.9063,364879.8125,0,0,null,5,"830.56-H2",0.943311875]
[781.6091816,449.1088867,0,302642.3438,329100.125,320302.7813,341591.1875,377237.5938,327521.4063,374155.9063,344575.7188,389128.7188,0,0,null,5,"783.63-H2",0.951171064]
[884.6075569,445.9927775,0,255568.4375,236424.5625,218355.8594,384414.2813,371443.5,300531.4688,232172.3906,196548.3438,206820.5313,0,0,null,5,"886.62-H2",0.946596161]
[885.6195055,446.7362196,0,219612.7031,214752.1094,166402.8594,268375.5,348355.8125,254732.25,230186.9375,226003.125,182905.9063,0,0,null,5,"883.60+H2",0.966056074]
[743.5465415,451.3293389,0,326215.0313,282096.1875,307229.0625,301401.1875,242798.5,254632.2969,342363.75,298327.0313,286278.3125,0,0,"HMDB09090,  HMDB09059,  HMDB09058,  HMDB09025,  HMDB09026,  LMGP02010110,  LMGP01010543,  LMGP01010544,  LMGP02010109,  LMGP02010028,  LMGP02010011,  LMGP02010043,  LMGP02010044,  LMGP02010034,  LMGP02010039,  LMGP02010052,  HMDB09254,  HMDB09286,  HMDB08132,  HMDB09515,  HMDB09547,  HMDB07940,  HMDB08875,  HMDB08843,  HMDB08994,  HMDB08966,  HMDB08934",5,"fragment?",0.946866172]
[804.5463845,447.3352186,0,270186.5313,321435.0938,250420.8438,204167.1875,226173.7813,217026.0625,334874.4688,327530,284809.0938,0,0,null,5,"806.56-H2",0.953904942]
[823.606107,449.996443,0,247222.7344,236279.9844,207073.7344,286100.3438,324179.4063,242639.9375,282638.125,271241.375,252441.2188,0,0,"HMDB09179,  HMDB09146,  HMDB09755,  HMDB09754,  HMDB09723,  HMDB09370,  HMDB09305,  HMDB09337,  HMDB09240,  HMDB09211,  HMDB09592,  HMDB09561,  HMDB09529,  HMDB09530,  HMDB09498,  HMDB09499,  HMDB09435,  HMDB09402",5,"821.59+H2",0.963198898]
[860.6078606,447.6291063,0,221511.7188,231416,211720.4375,311420,310905.3438,270390.8438,217775.1563,214907.1406,168002.3125,0,0,null,5,"862.62-H2",0.946785163]
[820.5784849,448.2224426,0,287437,259827.5,214076.8594,264962.5938,277139.4688,215957.1406,266292.0938,298196.0313,208242.6875,0,0,null,5,"817.56+H2|C13 isotope #1",0.95783545]
[861.6193959,448.5145535,0,192497.7031,193476.0313,194979.6719,233861.0469,267464.4063,283882.3125,233667.9531,220504.0469,168254.1875,0,0,"HMDB06750,  HMDB04833",5,"859.60+H2",0.957863432]
[739.550038,449.1077779,0,197837.9063,189048.7344,186591.5156,211447.8281,282432.1563,241820.625,209304.9844,234437.4375,187608.6719,0,0,"LMGP01080005,  LMGP02080004,  LMGP01020022,  LMGP01020021,  HMDB08225,  HMDB08192,  HMDB11213,  HMDB11212",5,"741.57-H2",0.946844007]
[822.5938017,448.8163317,0,196607.9375,240222.0781,186300.2031,222414.4219,271538.875,196291.7813,215143.9219,200114.8438,176133.6719,0,0,null,5,"824.61-H2",0.959338734]
[732.5487915,451.1832275,0,228876.0625,169274.5625,227854.8906,185018.3438,155452.6406,147233.3594,215727.0625,214210.5,250797.5,0,0,null,5,"730.53+H2",0.963206162]
[783.6273606,449.4853706,0,165185.8281,0,165615.7031,205508.7969,191563.6094,250310.375,187254.8906,184479.1563,165734.0781,0,0,null,5,"781.61+H2",0.958634897]
[778.5311815,448.0723334,0,248748.7344,181497.7344,236023,128123.2031,149738.7344,107078.4531,205757.7031,188178.1406,238847.5,0,0,null,5,"780.55-H2",0.943184075]
[756.5843659,450.4436679,0,194057.0781,147507.9219,198966,210068.6094,224102.0313,215364.6406,203704.3125,165872,180673.3594,0,0,null,5,"753.57+H2|C13 isotope #1",0.961552148]
[782.61202,448.6687758,0,181953.1563,163928.0313,189850.3281,135236.8438,161797.7813,120572.1172,219601.375,175679.6719,198691.7969,0,0,null,5,"784.63-H2",0.939834923]
[797.5905045,449.9949985,0,201784.3281,175736.4219,183212.1406,173643.1094,191208.8906,176483.1875,218355.9375,193505.6875,165818.0938,0,0,"HMDB09106,  HMDB09171,  HMDB09138,  HMDB09074,  HMDB09041,  HMDB09361,  HMDB09328,  LMGP01010778,  HMDB09264,  HMDB09232,  HMDB09233,  HMDB09296,  HMDB09553,  HMDB09554,  HMDB09522,  HMDB09491,  HMDB09490",5,"795.58+H2",0.956565263]
[795.6103884,450.8855557,0,159835.0781,150900.3906,177439.2813,211521.5781,210317,209520.8906,169499.1406,143645.2969,172468.9219,0,0,"HMDB08423,  LMGP01020062,  HMDB08360,  HMDB08359,  HMDB08391,  HMDB11316,  LMGP01020102,  LMGP01020103,  LMGP01020101,  LMGP01020100,  HMDB11283,  HMDB11252,  HMDB11251",5,"potential bp",0.967924666]
[886.6235501,446.7367757,0,125535.7266,116052.0156,95711.61719,147888.625,195427.4375,143276.8281,132316.4688,115191.9141,110298.7031,0,0,null,5,"884.61+H2",0.946925866]
[753.5291387,448.824749,0,156262.8594,131451.0469,162649.75,79313.85938,91478.59375,73936.39844,184267.625,158821.5156,0,0,0,"LMGP02010332,  HMDB08426,  LMGP01010506,  LMGP01010507,  HMDB08459,  LMGP02010003,  LMGP01010603,  LMGP01010604,  LMGP01010605,  LMGP01010606,  LMGP01010607,  LMGP01010608,  HMDB08362,  HMDB08395,  LMGP01010699,  HMDB08232,  LMGP01010731,  HMDB08200,  HMDB08167,  HMDB09582,  LMGP01010934,  LMGP01010963,  HMDB08007,  HMDB08008,  HMDB07915,  HMDB07914,  HMDB07976,  HMDB07884,  HMDB07883,  HMDB08910",5,"755.54-H2",0.926808071]
[713.5344677,449.8505554,0,143799.9063,126290.7578,126480.3438,168210.6094,156629,182086.8438,161792.5,138867.7188,121890.8672,0,0,"LMGP01020018,  HMDB11303,  HMDB11270,  HMDB07931,  HMDB07930",5,"fragment?",0.94848507]
[817.5598979,447.1868863,0,142924.4375,162164.0469,127999.7422,111452.1953,138918.7813,89485.75781,142928.4375,139358.9375,139545.2031,0,0,"HMDB09660,  HMDB09692,  HMDB09372,  HMDB09307,  HMDB09308,  HMDB09339,  HMDB09276,  HMDB09595,  HMDB09566,  HMDB09608,  HMDB09627,  HMDB09470",5,"819.57-H2",0.940815841]
[795.5753308,449.2593316,0,135317.0625,133656.25,133901.3438,153800.5469,142523.7344,128818.3984,162105.625,147610.8125,158779.5781,0,0,"HMDB09107,  HMDB09172,  HMDB09139,  HMDB09009,  LMGP01010003,  HMDB08625,  HMDB09362,  HMDB09394,  HMDB09329,  HMDB09266,  HMDB09265,  HMDB09234,  HMDB09235,  HMDB09297,  HMDB09204,  HMDB09555,  HMDB09585,  HMDB09523,  HMDB09524,  HMDB09492,  HMDB09427,  HMDB07955",5,"797.59-H2",0.966329398]
[824.6083174,448.8145549,0,110462.8359,140884.6719,108260.0391,126832.3594,159962.6094,104212.6094,140475.2656,150847.7344,111303.1563,0,0,null,5,"822.59+H2",0.961886298]
[744.5491639,448.9017741,0,119963.2031,108930.4375,155705.1094,128976.1875,109686.4297,127605.2969,120799.4141,90826.28906,146334.1719,0,0,null,5,"fragment?|C13 isotope #1",0.956355672]
[851.5395845,445.2436659,0,141024.6719,146259,146621.3594,126800.4219,122589.8828,123956.0938,139067.2031,139120.8906,99307.3125,0,0,null,5,"potential bp",0.94191176]
[862.6238284,448.6644457,0,119056.6719,124117.5469,112635.0703,120896.7188,136516.9219,114567.8281,140445.1094,98178.51563,120274.7578,0,0,null,5,"860.61+H2",0.949688606]
[829.6139037,446.2897746,0,110230.2734,129889.6875,83049.5625,94941.61719,109212.9219,88457.73438,116330.3594,107091.0703,94516.35938,0,0,null,5,"potential bp",0.926304289]
[784.6287557,449.4833755,0,75181.00781,0,98143.0625,107332.6484,97412.72656,106595.6016,117297.3047,106498.8203,91858.95313,0,0,null,5,"782.61+H2",0.929153715]
[753.5652236,449.6456261,0,74283.38281,0,98403.99219,92375.74219,116154.0938,67761.82813,92515.4375,87984.57031,79896.69531,0,0,"LMGP01020027,  LMGP01020026,  HMDB09379,  HMDB09315,  HMDB09314,  HMDB09346,  HMDB11384,  HMDB11383,  HMDB11448,  HMDB11415",5,"755.58-H2",0.936330864]
[796.6146556,451.3372226,0,93383.25781,88210.44531,91989.54688,105596.8828,106948.5859,114920.5313,79854.64844,81266.96094,69609.29688,0,0,null,5,"potential bp|C13 isotope #1",0.960969353]
[833.4832955,447.7508736,0,94490.17188,94646.14844,84289.29688,0,92662.13281,78207.70313,83019.60156,81344.17969,65948.91406,0,0,null,5,"potential bp",0.9396867]
[781.4491278,449.1934967,0,0,66104.23438,82974.19531,54537.47656,70181.78906,75208.09375,76387.11719,90981.17969,65914.22656,0,0,null,5,"centroid artefact",0.920440783]
[835.6600595,448.5330009,0,0,57692.17188,52587.25781,66830.57031,88140.23438,80579.39063,61051.71484,73510.28125,59618.68359,0,0,null,5,"potential bp",0.940050182]
[796.5771105,449.8652534,0,76333.75781,87696.61719,61263.58984,62954.84375,0,56517.94141,67128.71094,67375.72656,57173.52344,0,0,null,5,"797.59-H2|C13 isotope #1",0.92263739]
[782.4822806,448.1552467,0,70755.60938,0,70090.91406,60220.42188,62916.59375,57596.67578,80466.39844,69232.57031,79924.05469,0,0,null,5,"potential bp",0.901406519]
[805.6106638,447.2122498,0,67239.83594,80212.95313,75282.83594,63252.72656,64812.55859,76945.51563,71206.30469,0,58922.67578,0,0,null,5,"potential bp",0.940059796]
[783.4792171,449.401123,0,62609.66406,56890.85547,56607.49219,71639.45313,61439.42969,0,64673.64453,68971.04688,72170.85156,0,0,null,5,"potential bp|C13 isotope #1",0.931465703]
[200.9809846,448.368554,0,68459.28906,48579.38672,49424.22656,50346.98438,60849.05469,46603.44531,58944.99609,57286.65625,57916.46094,0,0,null,5,"fragment?",0.92133764]
[200.7408568,447.6326633,0,37537.69531,38522.20313,46289.33984,37912.89063,36385.64844,34965.07422,48233.33984,42193.01172,45987.76563,0,0,null,5,"fragment?",0.89653046]
[89.5906318,447.3348863,0,42341.10938,41054.78125,32227.44531,37908.17188,33190.01563,43639.18359,42155.63281,43632.99219,37446.3125,0,0,null,5,"fragment?",0.892883838]
[199.4034387,449.6985541,0,22284.38672,20868.29688,20190.18555,29690.91602,27991.0957,34736.54297,28702.33203,25756.13086,19814.76953,0,0,null,5,"fragment?",0.901239279]
[87.96295334,449.8468865,0,29688.75,28396.15039,28236.28711,24726.41992,34692.82031,32226.9043,31857.95117,30330.85742,29878.875,0,0,null,5,"fragment?",0.913001745]
[86.20464374,451.178226,0,18586.39063,23955.63477,22563.81445,25225.78711,23398.08594,29831.99609,24667.41406,25647.82617,22933.06836,0,0,null,5,"fragment?",0.889591344]
[702.5665303,481.0290985,0,{"v":13700000,"d":"1.37E+07"},{"v":13700000,"d":"1.37E+07"},{"v":13000000,"d":"1.30E+07"},{"v":12600000,"d":"1.26E+07"},{"v":14400000,"d":"1.44E+07"},{"v":12700000,"d":"1.27E+07"},{"v":12600000,"d":"1.26E+07"},{"v":13200000,"d":"1.32E+07"},{"v":11400000,"d":"1.14E+07"},0,58293.17188,null,6,"bp",0.988503598,1]
[703.5694949,481.1871979,0,6026643,5885745.5,5645007,5562790,6331012,5576289,5526133,5876516.5,5020757,0,23945.30859,null,6,"bp|C13 isotope #1",0.98848853]
[342.2785982,481.1594025,0,1423895.375,1294562.125,1329328.625,2511384.75,2743067.25,2364605.5,2200553.75,2323620.5,1938156.125,0,11172.16699,"LMFA03010173,  LMFA01170035",6,"fragment?",0.985667309]
[716.5813787,481.7688965,0,1864651.875,1827791.5,1704351.375,1811407.125,1990070.125,1747391.5,1755265.625,1807045.125,1481753.375,0,8939.738281,null,6,"714.57+H2",0.986837674]
[674.5354395,483.0472209,0,1796484.75,1553882.375,1846585.25,1667384.5,1788003.25,1736567.375,1567095.625,1450057.875,1546583.25,0,0,"HMDB12097,  LMFA13010031,  LMFA13010030",6,"676.55-H2",0.98228698]
[342.7801978,480.6600983,0,586024,558850.5,588805.5625,1121570.625,1113177.25,993982.375,938257.75,984991.25,860442.75,0,4895.152344,null,6,"fragment?",0.986507416]
[730.5966188,481.895694,0,973166.4375,978276.25,831229.25,850330.625,1001814.813,772840.75,902016.6875,970049.3125,684664.125,0,3644.354248,"HMDB12088,  HMDB12089",6,"728.58+H2",0.979215825]
[720.5759221,484.9481099,0,788247.3125,796508.8125,762220.1875,734208.1875,866977.625,711483.875,735361.625,783669.6875,643962.8125,0,0,null,6,"714.57+H2|S34 isotope #2",0.979193795]
[717.5845781,480.7097744,0,782942.5625,763149.625,699234.6875,770895.8125,838168.8125,747939.9375,763374.6875,793376.625,613651,0,0,null,6,"714.57+H2|C13 isotope #1",0.986510452]
[688.5511579,481.5870022,0,786214.9375,703238.8125,718528.3125,718210,771044.1875,703208.375,661012.4375,712473.1875,613618.6875,0,0,"LMSP03020001",6,"methylation (-H2O)",0.984278999]
[351.2836941,479.841098,0,436391.5938,354356,365281.5938,667269.5,702177.3125,582810.375,603910.6875,574095.4375,426013.1875,0,2825.14502,null,6,"fragment?|S34 isotope #1",0.982394584]
[675.538724,482.6094428,0,655571.9375,613712.875,694435.5625,649861.9375,684950.6875,658692.6875,597080.25,563631.9375,582995.4375,0,0,null,6,"677.55-H2",0.97992135]
[676.5516634,477.0398899,0,516761.8125,578524.625,465171.1563,250093.2969,386427.25,196744.5,425171.6875,534729.125,357932.8125,0,0,"HMDB12085,  LMFA13010017,  LMFA13010018",6,"674.54+H2",0.979227169]
[702.6126752,482.0306668,0,465950.6875,400005.125,343995.0938,432950.6563,493885.625,431904.875,439419.5625,463721.1563,390472,0,0,null,6,"704.63-H2",0.976042311]
[728.5805504,476.450219,0,380424.4063,379884.125,366478.7188,384288.875,429342.2188,385591.0625,323927.25,338425.6563,294813.5938,0,0,"HMDB12100,  HMDB12101",6,"730.60-H2",0.963965834]
[731.6002076,480.7049967,0,426869.4375,428399.625,365660.1563,354602,425079.25,317842.3125,403703.9063,424544.25,286294.7188,0,0,null,6,"728.58+H2|C13 isotope #1",0.982272563]
[721.579478,485.3872206,0,328218.5625,340997.0938,305032.125,289304.875,359906.5625,284994.0625,317592.7188,310744.8438,270323.1563,0,0,null,6,"plus h2o|C13 isotope #1",0.982678769]
[724.5474714,481.0555969,0,322562.9063,326248.4375,344303.625,220057.7188,252273.1875,271606.9375,257941.375,278820.75,277788.25,0,4341.084473,null,6,"2M+Na",0.980143184]
[349.286314,480.9996677,0,180996.0625,165263.8281,173726.7031,330709.3438,341651.25,288945.5,277023.5313,282793.125,247616.4063,0,0,null,6,"fragment?",0.978930646]
[328.2628782,484.2185567,0,183949.6563,163641.9375,158270.2344,292745.5625,308570.0625,294007.6875,307253.1563,254862.5156,264119.1875,0,0,"HMDB11534,  HMDB11565",6,"fragment?",0.983121461]
[700.5512722,478.6540019,0,285802.5938,276437.3125,304994.5,280291.7188,288493.2813,285578.5,265441.3125,270729.9688,256826.0625,0,0,null,6,"double bond",0.97788563]
[689.5545167,481.5856662,0,294602.0313,274542.6563,284293.4688,267477.4375,302360,280520.8438,264512.3125,266821.2188,260585.3438,0,0,null,6,"methylation (-H2O)|C13 isotope #1",0.981327694]
[351.7854519,480.8577745,0,181336,165032.7813,172507.1094,270065.7188,284018.7813,241238.75,213458.5781,252424.6719,183366.7188,0,0,null,6,"fragment?|S34 isotope #1",0.976360742]
[703.6171839,482.0258823,0,220348.7031,202512.0781,193965.8438,209272.2344,243331.2656,190796.9531,214185.5625,202920.9375,166470.7969,0,0,null,6,"704.63-H2|C13 isotope #1",0.956452454]
[677.5549333,477.9257779,0,209919.1094,240746.5625,188136.1719,102596.6953,141659.2813,87952.41406,189899.9219,193781.75,154467.2344,0,0,null,6,"675.54+H2",0.971561967]
[343.2817824,480.4156698,0,121184.6875,116888.4297,107246.5078,238891.1406,224541.7188,222045.4531,199287.4375,205212.2656,178438.7031,0,0,null,6,"fragment?|C13 isotope #1",0.978298403]
[183.0659502,481.5892198,0,120102.7813,119064.9141,107223.5234,189425.2031,185642.9844,193771.125,183215.75,187391.8281,178005.0781,0,0,null,6,"fragment?",0.985067502]
[360.2889355,485.8318922,0,106359.4688,89162.89844,81894.71875,153755.4688,182660,172444.4219,178644.9063,159622.7344,142661.1406,0,0,null,6,"fragment?",0.978567925]
[356.2940897,483.796224,0,97726.49219,93652.42188,72661.53125,167215.25,149812.4375,106878.25,146122.7188,143726.5781,126339.0234,0,0,"HMDB11536,  HMDB11537,  HMDB11566,  HMDB11567,  LMGL01010005,  LMGL01010004,  LMFA01170036",6,"fragment?",0.975390992]
[349.7880231,481.0036689,0,72700.34375,71098.60156,64235.44531,139911.4063,153533.9219,131872.5156,131625.3438,125645.2266,114247.2734,0,0,null,6,"fragment?",0.969145846]
[328.7645285,483.6295539,0,71051.48438,66172.19531,62109.51172,122270.8125,152522.9844,127674.5469,106062.8672,100359.8047,103852.7578,0,0,null,6,"fragment?",0.969558819]
[335.2707171,482.6079983,0,70398.95313,72505.54688,67012.57813,143256.7188,144259.7344,138264.6094,123970.0781,116049.8438,125330.0391,0,0,null,6,"fragment?",0.962870388]
[725.5506936,482.1711087,0,140447.125,137782.1406,134186.6094,102199.2813,103746.2578,115421.0156,111611.6875,122373.3359,118694.1797,0,0,null,6,"2M+Na|C13 isotope #1",0.978404028]
[734.5916096,482.7546726,0,101487.1797,102844.8203,101056.1328,101631.7266,111341.4063,89709.07031,102935.2422,104325.7969,81017.89844,0,0,null,6,"728.58+H2|S34 isotope #2",0.968330007]
[702.5106625,480.7112223,0,101960.4609,97429.90625,96044.11719,97123.14844,108882.7734,93014.82031,89150.07031,93750.90625,84866.07031,0,0,null,6,"centroid artefact",0.982885906]
[338.2762039,478.3536648,0,62791.95703,49365.49609,44011.42578,60755.71484,78157.91406,45852.33594,107404.4297,96436.53906,47319.91406,0,0,null,6,"fragment?",0.95463162]
[358.2915111,481.2944404,0,60156.26563,54012.89844,51304.26172,106623.6797,104524.7109,57309.8125,91781.48438,76524.86719,65608.10156,0,0,null,6,"fragment?|S34 isotope #1",0.966511084]
[702.5229043,479.6808879,0,97286.125,92883.92188,81238.86719,83476.55469,99592.98438,79036.34375,91695.47656,95320.32813,81623.52344,0,0,"LMGP10010037",6,"centroid artefact",0.968688648]
[702.4980275,481.1481052,0,89687.14063,88144.84375,88666.14844,89211.82813,96743.76563,83045.03906,87490.875,91441.44531,72278.45313,0,0,null,6,"centroid artefact",0.979797203]
[702.6482111,480.5633308,0,92991.02344,85138,86478.20313,87129.42188,94054.67188,87281.66406,85127.6875,86756.50781,81466.85156,0,0,null,6,"centroid artefact",0.979374617]
[704.6311443,477.6021233,0,71982.07813,92643.98438,51407,30701.79297,59950.13281,0,70774,82296.86719,49818.16016,0,0,"HMDB07378,  HMDB07434,  HMDB07406,  HMDB07267,  HMDB07239,  HMDB07210,  LMGL02010219,  LMGL02010220,  LMGL02010231,  HMDB07799,  HMDB07827,  HMDB07826,  HMDB07658,  HMDB07630,  HMDB07602",6,"702.61+H2",0.939772686]
[355.2862517,476.5831163,0,38454.80078,33852.79297,37795.60938,90529.49219,88207.71875,48896.25,59148.13672,53138.24609,48060.19922,0,0,null,6,"fragment?",0.950896898]
[702.4856178,480.8544447,0,83795.39844,82288.90625,76577.04688,74037.09375,89170.64844,73811.25781,79970.4375,81432.04688,68333.32031,0,0,null,6,"centroid artefact",0.980871604]
[702.6607321,480.8536682,0,81712.19531,78975.16406,78248.75,74082.45313,84194.64063,72533.70313,75366.14063,83166.64063,67768.89063,0,0,null,6,"centroid artefact",0.977186385]
[702.4730335,480.8561096,0,74288.47656,71912.21094,72422.78906,72420.21094,82204.60156,69695.94531,66879.07031,71466.89844,62170.75391,0,0,null,6,"centroid artefact",0.975986255]
[722.582616,485.2412279,0,76728.28125,81073.33594,75331.47656,66459.69531,77521.49219,64280.10938,76979.79688,77935.03906,64012.42578,0,0,"LMGL02010297,  LMGL02010299,  LMGL02010292,  HMDB07755,  HMDB07783,  HMDB07726,  HMDB07670,  HMDB07671,  HMDB07643",6,"plus h2o|C13 isotope #2",0.9712588]
[356.7957268,484.2261115,0,48162.34766,34258.45703,31454.35352,65974.98438,78459.85156,60656.98047,68760.61719,73598.64844,48624.33594,0,0,null,6,"fragment?",0.965340696]
[702.6732424,480.8557773,0,69883.32813,68291.27344,70186.05469,72380.53125,77861.09375,65921.61719,70987.49219,71131.94531,64336.12109,0,0,null,6,"centroid artefact",0.981350995]
[716.6306118,482.1211281,0,71483.17188,0,70381.95313,60948.67188,74821.32031,61306.36328,63838.57813,66333.21094,59438.05859,0,0,"LMGL02010266",6,"potential bp",0.950977393]
[335.7723666,482.7606642,0,34408.69141,31424.56836,33015.00391,64871.03906,72419.64063,58321.98828,53497.63672,47458.375,47270.69141,0,0,null,6,"fragment?",0.945136452]
[702.4605148,481.1464471,0,70159.78125,65724.26563,65565.00781,65569.8125,69515.32813,63277.67188,64906.97656,66802.25,55230.82813,0,0,null,6,"centroid artefact",0.971923394]
[337.2681475,484.5221117,0,47818.8125,41782.61328,38997.00781,69359.13281,66956.20313,63140.91797,54271.26172,58584.58984,54671.74219,0,0,null,6,"fragment?|N15 isotope #2",0.964057586]
[702.44807,481.0026652,0,63217.49219,59328.29297,56186.55859,55660.75391,68390.96094,57531.78125,58764.12891,59371.60938,55026.12109,0,0,null,6,"centroid artefact",0.974159657]
[702.6857666,480.412557,0,65543.29688,62630.70703,61816.67578,66132.60938,66912.46094,64198.27734,65040.37109,66523.48438,57358.50781,0,0,null,6,"centroid artefact",0.976796101]
[501.490917,482.0313348,0,37350.96875,25966.58984,33951.63672,53359.47266,65446.27734,48791.98047,47198.47266,54662.26563,42616.8125,0,0,null,6,"fragment?",0.97784654]
[702.710816,480.7079976,0,57356.05469,56276.39063,54380.18359,52957.54297,58917.01953,49401.79688,52136.91797,63743.49609,52645.58203,0,0,null,6,"centroid artefact",0.975788425]
[702.6983039,481.7330017,0,58179.05469,56523.91016,62426.625,61103.60156,63604.00781,54680.93359,57341.02344,61679.50391,53955.54297,0,0,null,6,"centroid artefact",0.973906048]
[390.770513,483.9223362,0,52800.59766,44244.17188,44992.34375,61442.96484,62827.01172,61313.32422,49085.42188,54244.05859,51552.83594,0,0,null,6,"fragment?",0.951977819]
[341.2708367,479.2444458,0,29000.51953,34828.99609,26919.64844,62145.30469,53610.16406,58448.8125,55167.40234,37611.60547,37690.82422,0,0,null,6,"fragment?",0.95490935]
[77.20395522,480.572998,0,44735.13672,53831.26563,45809.29688,42167.55078,59454.04688,45380.70703,45135.34766,48820.71484,27326.81055,0,0,null,6,"fragment?",0.979767658]
[175.0111646,479.9766676,0,50517.94531,52442.22656,51453.79297,50815.69922,58899.21094,50530.37891,49426.26172,53635.625,47674.07422,0,0,null,6,"fragment?",0.980451518]
[702.4230267,480.7038913,0,51132.58203,46703.51953,49599.88281,46312.12109,58691.72656,49129.27734,50007.29688,51888.5,39842.5,0,0,null,6,"centroid artefact",0.962868027]
[702.4354389,480.8526645,0,56608.06641,55635.21094,49974.14063,50592.06641,58404.49609,50048.14844,48980.50781,53026.99609,44615.19922,0,0,null,6,"centroid artefact",0.965599146]
[702.7233444,480.8539971,0,52150.07813,48380.20703,49072.65234,49291.55859,57642.20703,47813.37109,54108.05469,51447.67188,42089.73438,0,0,null,6,"centroid artefact",0.95558171]
[735.5954146,484.2136637,0,43860.45313,54391.55469,44354.56641,46205.32813,54044.78906,43600.85547,47541.89063,50394.875,39131.32031,0,0,null,6,"methanol|C13 isotope #1",0.951803653]
[702.4104222,480.851671,0,53217.83984,50054.03906,45803.57813,47505.77344,49393.73438,43909.78516,41562.65625,49783.60156,40198.14063,0,0,null,6,"centroid artefact",0.966419819]
[703.5004051,480.9972229,0,52240.57422,49037.11328,44871.375,47188.33594,50478.11719,46961.94141,45212.53906,48899.375,38888.42969,0,0,null,6,"potential bp",0.965390245]
[730.6451627,483.0574989,0,42951.78125,43170.51172,33242.85156,34559.86719,51580.4375,0,40807.99219,37949.30078,29888.00195,0,0,"HMDB07442,  LMGL02010283,  LMGL02010272,  HMDB07806,  HMDB07807,  HMDB07834,  HMDB07499,  HMDB07470,  HMDB07667,  HMDB07639",6,"potential bp",0.843386055]
[365.2994854,484.3726671,0,34791.89063,41119.10938,29302.79883,49029.11328,51522.60938,39281.77734,50627.8125,48380.28906,34390.16797,0,0,null,6,"fragment?",0.950104385]
[702.7609599,481.0114975,0,45933.51172,39455.98047,41511.82031,46207.39453,48918.45313,40503.74219,0,44748.35547,39076.3125,0,0,null,6,"centroid artefact",0.965689064]
[738.5634152,480.565667,0,48697.59375,47481.39063,36656.41406,34296.39063,40720.52734,38386.44141,38347.27344,36803.69141,31447.53125,0,0,null,6,"potential bp",0.951595207]
[702.7484094,481.5861138,0,45205.32422,42695.08984,44603.39063,44967.91797,47517.28125,42825.26172,40976.39063,43838.92578,39275.29297,0,0,null,6,"centroid artefact",0.97362386]
[703.5253971,478.9056244,0,45034.73438,39226.44531,38791.04688,39950.64844,47096.46875,38371.83984,47473.63672,0,36666.24609,0,0,null,6,"potential bp",0.94813794]
[77.12970575,480.5609979,0,45896.34375,46962.5625,43936.67969,29711.60156,43977.38672,37673.66406,40577.5,41625.21094,37123.00781,0,0,null,6,"fragment?",0.979819131]
[703.4880048,481.1492242,0,43647.07813,42783.76563,40814.93359,38050.91797,46669.38672,38966.85156,39155.9375,39589.88672,36342.85938,0,0,null,6,"potential bp",0.968297257]
[702.3979654,480.5606656,0,42781.36328,44718.69922,42840.70313,40479.42578,46022.53516,42580.91797,42889.09375,45050.48047,36064.27734,0,0,null,6,"centroid artefact",0.975719144]
[358.7932362,479.2404446,0,19233.37305,27904.91211,20944.12891,45875.61328,43855.88281,42790.63672,35257.34375,35573.51953,37354.98438,0,0,null,6,"fragment?|N15 isotope #2",0.94457296]
[714.566634,478.3548821,0,38454.91016,38671.45703,44104.22266,38713.80078,45867.11328,42282.16797,38043.86719,39496.51172,33535.71484,0,0,null,6,"716.58-H2",0.961331262]
[696.5172051,483.4836663,0,37790.70313,35994.66797,45660.92578,30546.84375,31041.34375,35456.30469,26844.97656,28802.81641,38066.45703,0,0,null,6,"fragment?",0.953156242]
[702.3729259,480.7093302,0,36044.28906,36198.66016,36730.73047,44251.01172,42354.625,36564.6875,34581.37109,36257.69531,29545.50781,0,0,null,6,"centroid artefact",0.952366722]
[702.7736455,480.2528725,0,34967.19141,39480.27734,39382.83984,0,43725.04688,36607.64063,38349.97266,40737.65234,31303.98242,0,0,null,6,"centroid artefact",0.96332863]
[702.7860583,479.2687531,0,40967.29688,42430.22656,37103.32031,0,43184.32422,38299.54688,36841.29297,41598.30469,34459.00781,0,0,null,6,"centroid artefact",0.927351924]
[350.289562,480.4208849,0,18252.04883,17752.23633,12007.3457,41494.37109,32503.79688,34858.08594,34609.01172,42437.23047,27341.97852,0,0,null,6,"fragment?|C13 isotope #1",0.888765758]
[702.3854159,480.2691108,0,40605.43359,40969.23047,40417.64453,36318.87891,41811.39453,38320.90234,37034.44141,41600.14063,33459.52734,0,0,null,6,"centroid artefact",0.959993649]
[702.3603657,481.1488919,0,39326.03125,34910.71484,35867.37891,30680.25977,39063.03125,36595.05469,31867.71484,38516.17188,29210.93164,0,0,null,6,"centroid artefact",0.94275919]
[702.3478929,480.5609945,0,32949.82031,35181.02734,29391.05664,35398.23047,37424.5,29598.80078,36915.18359,33223.14063,28662.87695,0,0,null,6,"centroid artefact",0.935159655]
[703.6508708,481.288893,0,36291.99609,31193.02344,33266.67969,32268.68945,35310.0625,32061.60742,32064.36523,31864.05664,26902.85938,0,0,null,6,"potential bp",0.966132905]
[702.3355335,480.2532578,0,31327.59375,34307.43359,33263.63672,0,35778.53125,32695.23828,31989.95508,30725.37891,28637.8125,0,0,null,6,"centroid artefact",0.910541593]
[344.2759966,480.8497755,0,21786.71875,26824.0293,22596.64844,34362.51953,26865.56641,29173.60547,27356.31641,26122.39453,27956.58984,0,0,null,6,"fragment?|N15 isotope #2",0.917198721]
[337.770153,483.9411112,0,15057.96777,14592.5459,16914.47461,26313.53711,32835.58984,22187.20117,29711.69727,18624.33984,24058.36914,0,0,null,6,"fragment?|S34 isotope #1",0.933169192]
[703.6760003,481.296892,0,25348.52734,27072.41797,25667.24023,25167.42773,31755.4375,26232.5918,29768,27586.89453,24474.14453,0,0,null,6,"potential bp",0.957580898]
[703.6634992,481.2946676,0,31556.49219,27933.51563,29466.91992,28568.36328,31484.66016,28276.13477,30464.89063,31585.97852,26309.87695,0,0,null,6,"potential bp",0.951209308]
[674.586047,484.8296242,0,26234.67188,23346.43164,27078.9375,25672.38867,31241.93555,24223.29102,24855.82813,20936.7207,0,0,0,"HMDB07204,  HMDB07372,  HMDB07371,  HMDB07399,  HMDB07427,  HMDB07289,  HMDB07261,  HMDB07233,  HMDB07318,  LMGL02010193,  LMGL02010180,  LMGL02010170,  LMGL02010179,  LMGL02010152,  LMGL02010151,  HMDB07455,  HMDB07484,  HMDB07652,  HMDB07653,  HMDB07625,  HMDB07598,  HMDB07597",6,"fragment?",0.910200076]
[174.760519,481.4413317,0,30200.04492,28860.61719,25547.66797,21049.77148,27481.27539,25797.81445,24355.56641,25119.09375,21103.58984,0,0,null,6,"fragment?",0.954756887]
[117.9844233,481.4520026,0,13009.81445,13276.52539,9705.564453,25326.70508,29020.69141,24443.27148,22166.51367,22275.66211,21916.3125,0,0,null,6,"fragment?",0.970129109]
[703.6884522,480.2222481,0,27922.1582,21057.82031,22687.48828,24804.125,0,22857.26758,23890.70313,23242.60156,20939.63672,0,0,null,6,"potential bp",0.941667924]
[749.6090661,483.385376,0,22988.97656,26211.3418,24806.64453,0,26635.86914,21809.75391,25710.54102,26634.59961,21508.94727,0,0,null,6,"potential bp",0.912352365]
[77.24116153,476.1528863,0,21565.10938,25652.86719,20151.22852,16926.75781,21669.17773,14121.78516,18828.74414,26145.21484,18671.47266,0,0,null,6,"fragment?",0.963408085]
[731.6531679,480.9673767,0,18532.49414,0,14227.80859,17229.01563,24528.82031,16375.4834,20108.60938,20360.92188,16221.19238,0,0,null,6,"potential bp|C13 isotope #1",0.85811975]
[703.7010539,481.7338901,0,22817.47266,22770.22266,20865.55273,20225.78516,24301.36133,19526.48438,21254.59375,20672.26563,18003.18945,0,0,null,6,"potential bp",0.902978043]
[703.7136355,481.2127495,0,22200.49609,18107.88477,20217.67773,20192.55273,0,19010.75391,20027.97266,23962.10938,18595.45117,0,0,null,6,"potential bp",0.943214088]
[273.2667098,482.3312242,0,18115.93555,18961.58789,17238.39453,21822.16211,23935.90625,18453.26367,22862.22266,22171.58398,23434.87891,0,0,"LMSP01040001",6,"fragment?",0.924504313]
[79.53758162,476.9518036,0,14551.25,17315.22852,18757.79492,16105.54688,22563.5918,16845.54492,13056.04297,15467.53613,17612.9707,0,16367.34766,null,6,"fragment?",0.943157036]
[176.6247422,479.3904419,0,17309.00391,16525.70508,16850.67383,16584.00781,20165.26172,16313.89941,17294.50977,15790.76758,13674.89453,0,0,null,6,"fragment?",0.961663464]
[731.3142715,482.7271271,0,14156.43652,15032.65137,18434.55273,0,14106.41211,16462.84766,15025.19629,12526.96875,15605.19531,0,0,null,6,"potential bp",0.902108171]
[171.328458,483.6309984,0,15087.45801,15503.65137,16687.875,14794.76855,16191.17773,17436.95313,14829.91895,12453.59668,17386.95898,0,0,null,6,"fragment?",0.956428887]
[77.68076935,478.793552,0,12937.875,16909.66211,13681.62402,13257.31836,17195.06055,14436.31445,16529.69336,16436.10352,14384.18066,0,0,null,6,"fragment?",0.969449447]
[79.56675224,478.952223,0,16750.61914,15979.4375,10964.23535,8585.242188,16820.99023,10668.89355,12846.13574,13891.8584,9046.307617,0,0,null,6,"fragment?",0.960258272]
[80.03327979,478.0733337,0,12531.52148,15301.93066,9868.739258,10072.24023,13331.8291,10466.20313,11543.21582,11667.46777,13772.13867,0,0,null,6,"fragment?",0.949095595]
[79.4987934,478.0951233,0,11540.55859,12476.49512,15200.97363,8435.391602,13922.64453,0,6825.202637,9679.629883,13228.98633,0,0,null,6,"fragment?",0.934566653]
[76.10745004,484.3678894,0,13003.2334,13664.33008,13980.27051,8840.878906,13775.90527,14148.37305,12514.74219,11593.52637,14917.94629,0,0,null,6,"fragment?",0.961538176]
[76.07110838,482.4613342,0,12955.1709,12781.05859,12733.03418,8817.677734,11185.9707,13141.30762,11835.28809,10757.92969,13068.96191,0,0,null,6,"fragment?",0.961474684]
[76.69466217,480.5523796,0,11720.4375,11951.29883,9486.701172,9724.166992,0,8628.662109,9683.182617,9330.576172,7912.905273,0,0,null,6,"fragment?",0.924157454]
[74.87254542,481.5699997,0,10690.28711,10283.18164,7058.334961,6349.130371,9961.157227,0,7924.070801,5473.510254,9328.772461,0,0,null,6,"fragment?",0.915562109]
[74.93474682,477.4816657,0,7542.538086,8521.451172,8994.447266,6109.135742,9872.34375,8700.259766,7005.164551,6992.338379,7637.67334,0,0,null,6,"fragment?",0.914526011]
[146.0690407,957.9341919,0,9267557,{"v":10600000,"d":"1.06E+07"},{"v":12200000,"d":"1.22E+07"},{"v":11400000,"d":"1.14E+07"},9610778,{"v":10600000,"d":"1.06E+07"},9103632,{"v":10200000,"d":"1.02E+07"},{"v":10400000,"d":"1.04E+07"},0,32033.39453,"GLN,  HMDB00641,  HMDB06899,  HMDB03423,  PEPTIDE_129,  HMDB02031,  CONTAMINANTDB_0041",7,"bp",0.988812794,1]
[129.0426077,958.1147949,0,3042175.5,3733364.75,4016787,4376367,3363658.25,4007191.25,3383710.5,3691045.5,4056320.75,0,10436.61035,"HMDB00267,  HMDB01369,  5-OXOPROLINE,  HMDB01843,  HMDB00805,  HMDB02234",7,"minus nh3",0.988685223]
[168.0509535,953.1197998,0,1319858.125,1597666.375,1660901.875,2028357.625,1637001.5,1956944.5,1649472.125,1787786.75,2005728.875,0,4221.103516,null,7,"2M+Na",0.989265532]
[147.0721784,958.9719984,0,505131.4375,605641.6875,683835.9375,642358.3125,541128,588725,479322.6875,563568.6875,593286.875,0,0,null,7,"bp|C13 isotope #1",0.98765317]
[170.0689235,958.6746623,0,389972.6875,465203.2188,477315.1875,486205.4063,404981.5625,459238.625,382196.4063,408946.5625,458809.1875,0,0,null,7,"potential bp",0.987809354]
[83.03717457,958.3793335,0,285234.6875,357337.8438,368333.1875,429642.0313,317284.3125,381263.3125,320182.75,347312.25,404314.75,0,0,null,7,"fragment?",0.988027778]
[184.0248998,956.1520047,0,199109.2344,223611.2969,210796.2813,281568.625,244906.7344,285326.2188,256738.3281,282202.125,291831.9688,0,0,null,7,"2M+K",0.987612216]
[100.0637099,958.5286594,0,163935.0469,200389.875,213564.6875,229167.8906,179836.5313,211202.125,174372.7188,191652.9219,223245.5313,0,0,null,7,"fragment?",0.987736518]
[130.045848,958.9699978,0,165801.6719,198147.0781,206549.9688,228736.875,178579.6719,209549.7813,183835,193091.6406,211628.0625,0,0,null,7,"fragment?|N15 isotope #1",0.986996053]
[146.0756272,958.6779921,0,70170.25,72671.1875,86065.84375,68163.24219,66399.82813,76071.625,56406.26563,56522.83594,104318.9063,0,0,null,7,"centroid artefact",0.982045965]
[146.073287,959.1877518,0,65398.59766,85786.88281,102408.5938,67720.85938,73478.90625,80062.15625,61135,0,74013.15625,0,0,null,7,"centroid artefact",0.969489961]
[169.054154,953.0240004,0,59623.38672,71905.95313,75629.3125,101280.9922,73310.86719,91048.03906,80472.02344,81228.50781,96179.67188,0,0,null,7,"potential bp|N15 isotope #1",0.985665991]
[146.0637174,959.708001,0,66221.77344,85001.42188,94413.42969,69280.39063,73452.89063,85013.99219,64450.42969,56784.51563,68286.74219,0,0,null,7,"centroid artefact",0.982758495]
[146.0804606,958.3552475,0,43739.85547,43630.04297,62003.71484,92321.71094,47991.27734,50118.01172,30852.11328,0,36211.33203,0,0,null,7,"centroid artefact",0.984676954]
[146.0577944,959.1186591,0,40310.46484,55895.50391,56020.12891,90470.64844,45695.73828,50996.38672,40490.19141,40993.25781,42951.26953,0,0,"HMDB00858,  LMFA01020278,  HMDB00422,  HMDB00448,  LMFA01050343,  HMDB00752,  HMDB06900,  HMDB02173,  HMDB02074,  LMFA01170048",7,"148.07-H2",0.980204487]
[146.0648687,958.3806627,0,66367.38281,90434.25,63401.30078,68643.71094,65349.08594,79839.29688,65880.52344,68226.96094,60422.40234,0,0,null,7,"centroid artefact",0.979076875]
[146.0625433,958.6753337,0,57523.35547,75193.13281,82831.64844,68356.53906,73727.22656,80317.10938,54605.99219,57674.07813,54253.72266,0,0,null,7,"centroid artefact",0.981937827]
[146.0768583,958.8180067,0,51991.89844,66284.52344,79122.23438,64257.05859,64490.40625,69264.65625,54767.74219,53003.97266,48678.43359,0,0,null,7,"centroid artefact",0.984108815]
[247.9913613,956.5733303,0,71422.92188,73275.11719,67986.11719,67002.00781,0,71032.46094,64479.89844,63516.96484,66170.96875,0,1568.714844,null,7,"potential bp",0.989521784]
[146.0613082,958.6499939,0,63155.60547,66685.90625,72051.67969,62545.5,58985.82813,69567.10938,48859.04297,52441.44922,0,0,0,null,7,"centroid artefact",0.982743123]
[146.060133,958.8246596,0,50096.21094,64387.23438,67517.30469,55790.85938,54069.34766,56669.85156,47499.85938,46762.64453,45363.65234,0,0,null,7,"centroid artefact",0.977906366]
[146.0780035,958.5217438,0,53102.11328,62416.96875,65827.86719,60897.70313,57741.16016,64913.60156,43088.14844,0,45642.67188,0,0,null,7,"centroid artefact",0.979831485]
[148.0729381,959.1186591,0,45680.67578,52700.92188,65501.98047,56501.70703,46364.48047,51596.59766,40804.23047,58416.15234,51994.51563,0,0,"HMDB00227,  LMFA01050352,  HMDB12140,  MEVALONATE",7,"146.06+H2",0.980350674]
[147.0658162,958.0839979,0,43567.11719,52775.28125,63446.78906,56857.80469,46932.76172,55631.51953,52698.89844,53419.36328,51342.92188,0,0,null,7,"bp|N15 isotope #1",0.979021105]
[146.0792453,959.2699992,0,47896.18359,63260.07031,62303.21484,58514.30859,51773.12109,55567.0625,39584.07031,44260.86719,47806.60547,0,0,null,7,"centroid artefact",0.982017309]
[146.0589649,958.5449982,0,45847.61328,51661.26953,59896.51172,0,53874.22656,53089.66016,39975.67188,42292.1875,43065.51172,0,0,null,7,"centroid artefact",0.976727092]
[146.0828138,959.565328,0,39222.12891,46760.32422,51675.13281,45222.53125,39118.79688,37669.35547,28144.10156,38186.79688,40826.53125,0,0,null,7,"centroid artefact",0.980197676]
[146.0816307,958.6739909,0,36657.70313,45484.08203,51465.82031,45029.91406,42292.24219,46976.98047,37548.84766,34084.67578,34631.24219,0,0,null,7,"centroid artefact",0.97529751]
[146.0553323,957.8295059,0,35126.36328,44898.39844,50411.06641,36945.13672,44963.90234,47509.89844,0,32587.06055,34284.4375,0,0,null,7,"centroid artefact",0.970373342]
[146.056545,958.968004,0,40992.71094,48162.70313,50072.39453,38770.65234,43606.91797,45066.83594,32426.01563,32952.98828,35651.62109,0,0,null,7,"centroid artefact",0.979710372]
[146.0541533,958.8253309,0,35946.17969,37433.64063,40826.82813,45047.33984,38145.86719,38731.82422,28178.44141,39962.35938,34597.82813,0,0,null,7,"centroid artefact",0.98097368]
[129.0480946,957.3226657,0,21653.11523,23080.93164,29951.08594,28716.30664,22780.13281,26883.94141,17924.38086,23096.08594,44795.13281,0,0,null,7,"fragment?",0.982546557]
[146.0529404,957.6899948,0,30522.66016,36553.47266,44695.82813,32527.13281,32614.42773,33727.33203,34301.28906,0,34416.19922,0,0,null,7,"centroid artefact",0.979488817]
[146.0434008,958.9686618,0,17383.36719,26017.13672,26681.88477,41881.64844,22435.65234,24164.98242,19968.5918,18072.62109,20236.00977,0,0,null,7,"centroid artefact",0.975013255]
[146.0864159,958.0826619,0,29960.39648,34978.73047,41747.38672,33554.44141,32948.16797,35355.16797,22032.69336,26170.54688,29899.13281,0,0,null,7,"centroid artefact",0.979095625]
[146.0505643,958.6733331,0,28250.73828,32829.6875,38024.70313,31341.9668,34236.84375,35922.94141,22808.23828,27302.13281,31636.75391,0,0,null,7,"centroid artefact",0.969506903]
[129.0362046,958.0004959,0,20164.45898,21601.72461,25445.11133,26292.6543,20617.25195,25636.89063,0,18232.12109,36529.69531,0,0,null,7,"fragment?",0.979889714]
[146.0517465,959.271993,0,29230.61719,35294.89844,35804.75781,33797.99609,33858.83984,34673.03906,26082.21094,26801.99023,21972.67773,0,0,null,7,"centroid artefact",0.974524415]
[309.9821543,953.754659,0,28783.45898,35182.96094,32322.06836,28775.44922,31137.76367,29509.41797,27508.0957,28270.74805,29079.44922,0,0,null,7,"potential bp",0.975936592]
[146.088797,958.8525009,0,22895.36133,30764.48047,34408.99219,31349.48242,31507.12695,31693.42578,23688.24219,0,29980.48633,0,0,null,7,"centroid artefact",0.983852329]
[129.0471136,957.1575012,0,22191.76172,26833.64648,26910.30469,32791.32813,29018.78125,33804.51172,0,25563.94922,10608.98242,0,0,null,7,"fragment?",0.973573665]
[146.048136,958.3574905,0,26284.41602,30817.52148,33473.50391,32029.68359,30073.94531,27862.14648,24838.35742,0,33785.94531,0,0,null,7,"centroid artefact",0.962137574]
[146.046962,959.4825058,0,23422.36914,28124.92969,32446.05273,32292.85352,26352.72266,30339.16406,21170.10352,28255.89258,0,0,0,null,7,"centroid artefact",0.97373978]
[146.0911654,957.4893324,0,27899.05859,26701.16797,32125.3125,27866.06836,30023.31055,30213.28906,23002.69531,27386.38672,26579.62695,0,0,null,7,"centroid artefact",0.962138412]
[252.0031698,953.0106608,0,25495.51953,25495.42383,24406.33984,29398.74023,27967.72461,30288.94727,28994.8418,28414.04102,26677.27734,0,0,null,7,"249.99+H2",0.983258208]
[146.0923878,958.9837494,0,20026.56836,25943.74219,30122.31055,26239.4043,26073.63672,24450.7207,19322.83594,21479.44727,0,0,0,null,7,"centroid artefact",0.979800587]
[129.0371393,958.4985046,0,19201.39453,25651.79297,28749.33594,28739.45313,26504.40234,29481.65625,0,19721.0625,22721.41992,0,0,null,7,"fragment?",0.975109977]
[146.0446105,959.2162476,0,22421.57227,21301.00977,28931.47656,0,22125.14453,23136.74805,18128.72461,17817.61523,23549.60352,0,0,null,7,"centroid artefact",0.980333541]
[146.0995826,958.0222473,0,18404.08398,25145.72852,24483.61719,20083.37891,20393.51758,27503.63086,19020,0,19842.41406,0,0,null,7,"centroid artefact",0.953828291]
[146.0457812,958.2260064,0,23697.45508,27369.49219,25500.47852,22830.53516,26042.63281,25846.42773,19627.26953,22755.11523,18051.64453,0,0,null,7,"centroid artefact",0.980359062]
[129.0490491,958.990509,0,16879.57227,20907.80469,26480.5918,27080.44336,23586.2207,24802.61523,0,21409.26172,20722.90625,0,0,null,7,"fragment?",0.974402389]
[146.0935907,958.8219944,0,19471.59375,25621.25195,26882.3418,25484.39258,23539.01172,24707.44531,18315.80078,16823.41016,18375.38867,0,0,"LMFA01050261,  LMFA01050225,  LMFA01050016,  LMFA01050019,  LMFA01050018,  LMFA01050017,  HMDB02207",7,"centroid artefact",0.9784757]
[171.0720636,958.6739977,0,21259.7168,25165.28516,26871.19336,25406.01367,20581.88281,24006.00977,18890.4668,21572.39258,23606.65039,0,0,null,7,"potential bp|C13 isotope #1",0.975053563]
[416.0426985,954.8139988,0,20639.9082,26248.31055,23413.02344,21614.31641,21526.95508,26426.73047,20859.67188,20377.90625,23553.57031,0,0,null,7,"potential bp",0.975930896]
[266.0689144,954.225335,0,19229.15039,20728.32422,21237.57617,25614.54492,22563.14648,22029.20117,22971.91992,21296.67578,21594.14063,0,0,null,7,"potential bp",0.977662187]
[129.0510319,959.4179959,0,14627.02344,19530.68945,21284.82227,25482.79102,17836.79102,20784.69531,13135.5127,17467.92969,20171.37695,0,0,null,7,"fragment?",0.973500913]
[146.0959792,959.1199951,0,18341.5957,21962.42969,25333.90234,21790.43555,19784.2832,22963.58008,17547.51367,17460.02148,17331.49414,0,0,null,7,"centroid artefact",0.979471108]
[146.0421976,959.2693278,0,20605.99023,21742.63281,24578.90039,20115.94727,21855.05078,24525.24023,16598.97656,16968.04492,18651.69727,0,0,null,7,"centroid artefact",0.98119783]
[146.0397945,958.5293308,0,17650.05469,21159.79492,24435.30859,17987.89844,16035.31543,23191.05664,15306.56348,17878.37695,17715.35156,0,0,null,7,"centroid artefact",0.985268222]
[129.0500587,958.8307495,0,15730.4082,19547.01758,22071.30273,24224.75391,18656.7207,23389.91797,0,16877.54883,21175.92773,0,0,null,7,"fragment?",0.977642292]
[194.0801045,957.3373345,0,14541.57031,16549.83008,21052.75781,23631.61523,20888.94727,18617.87891,17403.8125,18770.50781,19466.20508,0,0,"HMDB01847",7,"potential bp",0.975057868]
[146.0971955,958.9699978,0,17677.18164,22663.2832,22832.2168,20334.73047,19167.91016,22824.32617,13951.59668,16761.37109,15648.2168,0,0,null,7,"centroid artefact",0.979838669]
[129.0351683,957.0180054,0,15463.25293,19300.74023,22336.74414,22750.48438,19974.40039,21355,14366.09766,16724.92383,17874.91406,0,0,null,7,"fragment?",0.974501181]
[249.9883299,955.6993408,0,17839.47461,22268.33789,19700.73828,21265.42383,17887.41211,20825.05664,16713.19531,18266.98633,19730.40234,0,0,null,7,"potential bp|S34 isotope #1",0.939369645]
[146.0409906,959.069252,0,18213.03516,19925.21484,22250.75,19120.92383,0,21311.88672,17034.53711,17560.86133,18291.61914,0,0,null,7,"centroid artefact",0.977221378]
[129.0332076,958.5253296,0,12306.50098,17705.74219,17770.98633,21895.68164,16381.12891,18228.32813,12149.6123,13903.12305,15994.43945,0,0,null,7,"fragment?",0.971377255]
[129.0520601,958.6726685,0,15470.43555,14352.73633,21225.58008,21592.95703,17796.87109,19655.8457,9763.600586,14687.04395,16312.00488,0,0,null,7,"fragment?",0.979872835]
[129.0341667,957.9990005,0,13890.87402,16473.61914,19982.40039,20302.84766,18714.4668,18502.40625,0,14228.81152,21429.33984,0,0,null,7,"fragment?",0.972033005]
[146.1043691,957.1893311,0,14478.10938,16965.99219,20616.31836,15954.66211,15502.61133,16447.02344,11121.72559,12858.34277,9574.03418,0,0,null,7,"centroid artefact",0.978302705]
[146.0325882,958.8539963,0,15797.4668,17179.49023,20145.86328,13854.29785,14818.54102,16429.22852,12294.15332,0,15159.44629,0,0,null,7,"centroid artefact",0.935234421]
[129.0539875,960.4259949,2829.832275,12618.43945,14146.33105,16522.85547,20026.67773,13254.95801,12565.94922,10137.07617,15511.02246,16812.20313,0,0,null,7,"fragment?",0.971785391]
[146.0338062,959.6782455,0,0,17481.69922,19807.51953,15439.17578,13224.51367,13416.37988,12398.54004,13637.52441,12757.66699,0,0,null,7,"centroid artefact",0.97809624]
[309.9913088,955.5539958,0,17288.72852,17936.24219,19191.71094,18672.28125,18299.70508,17827.80469,15533.93555,15737.69629,16899.04102,0,0,null,7,"potential bp",0.968026793]
[131.0466073,957.7879978,0,12928.8291,18299.09375,18154.49414,18378.12695,15906.74805,17584.96289,13426.17383,17406.08594,18900.01953,0,0,null,7,"fragment?|N15 isotope #2",0.974645884]
[146.106747,958.8219944,0,14036.6543,15571.03516,18884.91602,14558.99316,14697.62793,15365.76074,9756.707031,15947.38965,12780.08984,0,0,null,7,"centroid artefact",0.974672434]
[146.0350306,957.848999,0,0,18070.64453,18652.17773,14361.99805,17636.0293,17981.87695,12807.31055,13377.5127,14724.89844,0,0,null,7,"centroid artefact",0.952571043]
[192.0507342,953.1659953,0,10385.88086,13240.03711,12824.37793,16537.22852,11870.0752,18564.58203,12488.3291,14392.92188,17070.15039,0,0,null,7,"potential bp",0.972861146]
[394.1600187,961.1924973,0,8561.071289,14166.0293,17145.47656,17967.68555,13649.30176,13701.40723,7601.728027,0,15224.11035,0,0,null,7,"potential bp",0.941950191]
[129.0590277,958.9987488,0,7459.836426,10024.16699,10765.23535,13016.65234,17869.54102,11648.7832,0,7985.786621,11861.97754,0,0,null,7,"fragment?",0.97115811]
[149.1047179,959.6813965,4413.223145,13359.74512,17780.43555,13368.26855,11889.05664,9845.572266,13744.05566,8908.938477,10869.19238,10539.44336,0,0,null,7,"potential bp",0.960414214]
[146.0302368,960.3459947,0,2689.583984,15848.61426,17642.17383,17245.91797,12962.65527,14513.60156,10821.45117,11415.14355,11489.63184,0,0,null,7,"centroid artefact",0.980560356]
[129.0321738,958.9980011,0,12100.16895,15065.12402,16862.48828,16183.56152,15278.38672,15790.74023,0,12143.38965,14743.4873,0,0,null,7,"fragment?",0.977291265]
[146.1079786,958.0207443,0,13269.49121,14212.02441,16401.05469,16419.2793,13969.16016,15872.09961,10279.11133,0,7378.722168,0,0,null,7,"centroid artefact",0.958804475]
[129.0311951,957.484002,0,11303.65039,14095.89844,15958.11523,15200.10547,15874.90039,16372.18066,13492.06445,12561.4834,13831.40723,0,0,null,7,"131.05-H2",0.969280668]
[129.0550152,957.3393351,0,11046.08301,13137.14258,16007.36035,16120.70215,13712.90332,15586.86133,14200.61621,11180.66699,14205.64355,0,0,null,7,"fragment?",0.96265432]
[146.0290382,958.1827469,0,0,14336.41895,16080.21582,14016.01758,13849.38672,15080.40527,10511.7998,11753.7666,12634.37891,0,0,null,7,"centroid artefact",0.977483563]
[129.0560343,959.3535004,0,9279.617188,10733.79883,13012.31152,15983.62207,12383.54395,14035.83398,8944.960938,0,12108.91309,0,0,null,7,"fragment?",0.973847889]
[168.0443864,954.6533339,0,9650.19043,13926.22949,10450.30566,15565.20508,8914.09375,10251.86914,10993.36621,11808.55371,14004.18457,0,0,null,7,"potential bp",0.967895072]
[168.0561684,953.1772461,0,9595.637695,14438.18848,11468.94727,0,11159.08594,15475.37305,11750.70605,11439.70898,13906.75684,0,0,null,7,"potential bp",0.967129308]
[168.0576053,953.5214996,0,10296.8418,12967.91016,11959.3125,0,11712.65234,15377.74805,10877.77734,10797.42578,13793.7041,0,0,null,7,"potential bp",0.975671267]
[186.0228231,955.4046631,0,9884.547852,11926.58984,12606.92188,14887.01758,10033.89648,13529.6377,14268.05859,11593.44922,11709.47168,0,0,null,7,"potential bp",0.968378217]
[168.0591095,954.0315018,0,9366.349609,0,11318.23828,7211.416992,11438.99512,14812.15039,11237.50977,11068.05957,12820.37305,0,0,null,7,"potential bp",0.970005045]
[166.014294,954.9466553,0,8617.449219,12289.92188,11305.40137,14773.46875,11854.83398,13373.87988,10778.08691,12862.22656,13158.7207,0,0,null,7,"potential bp",0.958975351]
[129.0292485,957.1380005,0,9141.207031,10720.30859,14422.58105,14244.78418,10874.39746,12793.12207,10466.57715,9913.408203,0,0,0,null,7,"fragment?",0.97106339]
[307.9471046,958.3819919,0,11245.75195,12492.58691,11215.70508,12142.89258,12429.71777,13068.06348,12014.53809,11418.13477,14371.28125,0,0,null,7,"potential bp",0.963563374]
[129.0570408,957.9997482,0,8988.314453,11712.19629,13771.73633,14123.51367,11910.81348,12673.76953,0,11330.25391,12924.42383,0,0,null,7,"fragment?",0.967672773]
[146.0242299,959.4127426,0,4529.099609,0,13179.82129,11285.32813,12761.99707,9574.537109,10342.29199,10675.46777,10252.32813,0,0,null,7,"centroid artefact",0.976449489]
[288.0094643,953.4877472,0,10246.68652,11479.28125,12834.85352,9708.957031,9318.904297,10215.77637,0,7610.774414,10307.96777,0,0,null,7,"potential bp",0.964459309]
[130.0394256,959.7179972,0,6280.764648,10628.50781,10302.68359,10546.86816,8600.106445,10297.16113,7938.139648,12426.91504,12805.31152,0,0,null,7,"fragment?|C13 isotope #1",0.974122353]
[129.025218,958.5339966,0,9196.669922,11484.10742,11568.75977,11692.57813,10183.10352,10216.77441,8384.155273,10782.43164,12794.18945,0,0,null,7,"fragment?",0.922533056]
[331.9640381,957.9366659,0,12279.95313,10945.51074,10866.5957,10425.43848,10358.69141,11869.02051,10553.82617,10857.80664,9531.475586,0,0,null,7,"potential bp",0.979600461]
[84.04046313,959.4206679,0,6315.942871,8528.193359,11269.05371,12211.2334,9982.566406,9371.666016,8452.371094,9191.186523,10158.74121,0,0,null,7,"fragment?|C13 isotope #1",0.971458072]
[129.0610054,958.3733385,0,9593.475586,8666.430664,11674.21094,12100.87109,11256.83984,10978.16895,8860.236328,10889.95898,10594.17871,0,0,null,7,"fragment?",0.942313549]
[258.0201823,953.004659,0,9442.243164,11404.05957,8484.369141,7459.560059,9391.224609,9266.791016,7891.874512,8754.231445,6689.36377,0,0,null,7,"potential bp",0.957193542]
[185.0280381,955.992669,0,7361.012695,9994.447266,8692.591797,10404.95605,8988.726563,11213.19727,10282.24023,10058.01367,10242.22363,0,0,null,7,"2M+K|C13 isotope #1",0.963785782]
[168.0384901,954.2026774,0,6791.470215,7101.342285,7849.730957,6213.469238,7826.457031,10951.20313,7732.867676,7916.282715,9754.082031,0,0,null,7,"potential bp",0.969610447]
[283.0009118,955.5380046,0,6887.481445,7357.858398,7584.678711,9441.580078,8907.051758,8645.96582,9627.006836,8830.451172,10150.17969,0,0,null,7,"potential bp",0.956953666]
[169.0476664,953.4877396,0,6374.450195,7664.693359,7825.570801,9870.24707,6828.82959,0,7327.685059,7710.94873,9043.049805,0,0,null,7,"potential bp|C13 isotope #1",0.96051631]
[365.9057302,958.6830063,0,0,9755.381836,7662.505859,8615.532227,6855.615723,6831.789063,6814.521973,6629.194336,9172.901367,0,0,null,7,"potential bp|N15 isotope #2",0.945347891]
[129.0640159,957.466668,0,6190.11084,6474.049805,8296.40332,8923.09668,8655.580078,9715.240234,5320.37793,7118.111328,7814.725098,0,0,null,7,"fragment?",0.95425988]
[363.9087954,958.2944946,0,9473.592773,9307.22168,7933.418945,7085.481934,6837.467285,8246.926758,7716.73291,4175.256348,0,0,0,null,7,"potential bp",0.94898206]
[418.0396983,955.1737518,0,0,7488.712891,7260.381836,7150.864258,7432.40332,8875.134766,7407.726563,5992.398438,8266.3125,0,0,null,7,"potential bp|N15 isotope #2",0.918518929]
[128.9228119,958.234002,0,5385.96582,5508.52832,7511.237305,6960.382813,5821.191406,8702.458984,4112.778809,5307.48877,8158.485352,0,0,null,7,"fragment?",0.936744733]
[263.9652786,954.9366591,0,7280.711914,8210.283203,7863.384766,7721.486816,7813.708496,7274.944336,6867.881348,7531.631836,8697.25293,0,0,null,7,"potential bp",0.949966045]
[168.0664764,953.330246,0,5619.811523,0,6655.694336,5621.67041,7539.269043,8595.973633,6580.081543,8455.848633,7426.151855,0,0,null,7,"potential bp",0.967062722]
[152.0276646,955.4166667,0,5935.113281,4990.498535,5716.681641,7997.310547,5445.947266,8405.149414,6223.211914,6653.809082,8214.378906,0,0,null,7,"potential bp",0.936438024]
[342.1650408,954.3007431,0,5281.560547,6493.838379,8315.863281,7543.091797,5235.645508,6057.129883,0,6488.736816,7042.117188,0,0,null,7,"potential bp",0.939826169]
[315.9787249,957.934672,0,6783.757813,8258.209961,6338.967773,5892.291504,4972.405273,5407.874023,5173.135254,7582.845215,5528.183105,0,0,null,7,"potential bp",0.933529329]
[145.9751589,958.8509903,0,6176.20166,7767.841797,7908.186035,6525.165039,7012.44873,0,5868.679688,5904.941406,5647.744629,0,0,null,7,"fragment?",0.964235388]
[293.0297393,954.6607513,0,5644.621582,6243.913574,6483.854004,7640.557617,5568.157227,6089.703125,0,5377.929199,6151.88623,0,0,null,7,"potential bp",0.935984935]
[236.0255818,954.04933,0,5322.980469,5079.824219,7522.275879,7501.664551,5536.168945,6303.271484,5940.929199,5028.202637,5447.948242,0,0,null,7,"potential bp",0.954436217]
[211.0875786,958.6807556,0,5475.549805,6417.364746,6368.808105,6519.856445,5127.222656,0,5430.158691,6833.748535,7361.430664,0,0,null,7,"potential bp",0.909551486]
[101.0669866,959.1260037,0,4334.741211,6230.068359,5491.18457,6825.83252,5668.680664,6729.964844,4680.623535,4877.924316,6598.824707,0,0,null,7,"fragment?|C13 isotope #1",0.924275117]
[231.0592797,954.4875107,0,3749.876221,5368.176758,5870.50293,4530.461914,3940.643311,6723.818848,0,4448.304199,4666.323242,0,0,null,7,"potential bp",0.901929403]
[129.0797889,960.024665,0,3937.964111,5528.351563,6233.005859,6417.40332,6265.660645,6656.731445,5058.368164,4591.435059,5030.625,0,0,null,7,"fragment?",0.905068462]
[166.6720235,958.3793267,0,3779.199951,4464.203125,4496.102539,5678.802246,4453.210449,4603.708984,4292.071777,4516.201172,4868.491699,0,0,null,7,"potential bp",0.967387315]
[136.0384818,544.8430054,0,7765243,9713781,9988345,{"v":11200000,"d":"1.12E+07"},9036780,{"v":10300000,"d":"1.03E+07"},8311994,9416016,{"v":10400000,"d":"1.04E+07"},0,168717.0156,"HMDB00157",8,"bp",0.981564323,1]
[158.0203475,545.1385443,0,658871.1875,700085.8125,896329.5625,929908.9375,742570.375,850015.4375,677670.9375,889575.5,971075.0625,6487.643066,25667,null,8,"2M+Na",0.989514563]
[137.0415898,544.3468967,0,451799.9375,523285.7813,548360.5,624114.125,506235.9375,574499.125,452089.5313,532501.8125,561908.75,0,0,null,8,"bp|C13 isotope #1",0.981562579]
[272.076902,544.5050049,0,334386.8438,481387.4375,476406.125,434986.1563,324021.5313,449052.375,372572.0313,385549.3438,480618.2813,0,0,null,8,"2-mer",0.979684319]
[294.0589114,544.3468967,0,218453.5469,254582.9844,332170.625,389470.5,256719.5,366383.2813,280958.875,367742.7813,440895.9063,0,0,null,8,"potential bp",0.9828208]
[264.1472881,547.5016751,0,157919.8125,206143.6563,257990.75,270692.875,181371.9531,241276.1094,175257.4063,189168.6406,269849.625,0,0,"PEPTIDE_73",8,"potential bp",0.977045265]
[177.0648718,542.9342312,0,157308.9219,200960.9375,191235.6406,150356.2656,136378.4375,163620.4063,119910.3516,115935.2422,136248.9063,0,0,null,8,"2M+ACN+H",0.976923407]
[173.9942546,544.6838989,0,111459.5625,120724.3281,162245.2188,159441.5781,127682.4297,165654.7344,117409.5313,161945.9844,191662.9531,0,4025.009521,null,8,"2M+K",0.98629677]
[137.035268,544.6593357,0,92047.53125,118240.9141,130901.9141,145078.4531,100492.5156,124353.5234,101888.6953,119277.7031,119691.2969,0,0,null,8,"bp|N15 isotope #1",0.988067365]
[136.0347014,543.8922187,0,50448.16797,103012.9844,63859.41016,83261.50781,60654.38672,76530.73438,49789.75391,61019.64453,24560.375,0,0,null,8,"centroid artefact",0.966520456]
[199.0467727,544.9751112,0,62774.38281,58502.60156,73656.71875,70566.53125,57234.51172,70361.39063,50185.52734,67119.3125,88626.86719,0,0,null,8,"2M+ACN+Na",0.98671983]
[136.0432888,543.7158881,0,50964.19922,61440.77734,70596.32031,83218.02344,67340.03125,84830.27344,58419.48828,73743.73438,66574.15625,0,0,null,8,"centroid artefact",0.984668514]
[136.0336495,544.3506741,0,46501.69531,59241.11328,71122.41406,81957.96875,68143.44531,73076.96875,59556,62140.14453,62254.78906,0,0,null,8,"centroid artefact",0.971525575]
[136.0443767,544.1911146,0,49550.30859,56565.95703,67790.91406,79515.72656,58836.91016,67435.89844,60569.89453,64925.32813,64410.63672,0,0,null,8,"centroid artefact",0.98169072]
[136.0325866,543.659996,0,45496.67578,53214.73047,71610.72656,68742.40625,65826.41406,70245.52344,50338.66797,61687.94922,0,0,0,null,8,"centroid artefact",0.979320728]
[136.0315065,544.8221164,0,45733.85938,50236.13672,60976.375,67311.41406,58034.64063,64730.70703,46365.73438,55610.06641,52413.01953,0,0,null,8,"centroid artefact",0.98025508]
[136.0304205,544.0292223,0,39575.71875,49315.14453,56032.54297,65280.33203,54107.59766,56394.26563,45587.72266,52102.48828,51670.94141,0,0,null,8,"centroid artefact",0.981785923]
[136.0476071,544.187222,0,35786.40234,41272.80469,52007.62891,65214.86719,48341.54688,50217.96875,44850.62109,51102.36328,43612.42969,0,0,null,8,"centroid artefact",0.982230745]
[136.0465138,544.6674466,0,35683.89063,42095.94141,57780.32031,63275.94922,50008.63281,62510.65234,45077.86719,50736.59375,54248.92188,0,0,null,8,"centroid artefact",0.980758349]
[136.0293481,543.5687866,0,34311.48047,39669.90625,51174.45313,51352.25391,45870.64063,56629.90234,40091.21484,46999.55859,46391.28125,0,0,null,8,"centroid artefact",0.977019971]
[136.0282948,545.4336319,0,32515.06641,39805.58203,46369.77734,54246.87109,42619.79297,45066.84375,32445.68555,41307.01953,0,0,0,null,8,"centroid artefact",0.975349851]
[136.0508446,544.189114,0,31155.5625,34988.52344,38467.82031,52710.67578,39645.41797,38763.21094,46924.08984,39468.80078,40976.10156,0,0,null,8,"centroid artefact",0.976657279]
[136.0486757,543.7267795,0,29538.5625,38355.48438,46269.25391,50581.00781,43702.29688,47843.06641,38952.26172,48585.16797,43311.64453,0,0,null,8,"centroid artefact",0.976480639]
[149.0475209,547.0684998,0,28974.28125,26688.36914,49676.86719,36153.73047,29736.98438,41653.38672,22959.9043,30191.12305,38296.69531,0,11578.32129,"HMDB04058",8,"potential bp",0.977620324]
[136.0497298,544.768631,0,30315.61719,0,45763.17969,48185.96484,34603.00781,43808.57031,31686.35742,37388.02344,42901.90625,0,0,null,8,"centroid artefact",0.977099688]
[136.0272209,544.0183792,0,28699.44922,35822.89453,42445.53516,47443.55859,40962.55469,44053.81641,39686.34375,39106.53516,0,0,0,null,8,"138.04-H2",0.977826291]
[159.0235413,544.9747789,0,29786.75977,27784.14258,34162.42188,40894.21875,33462.25391,38085.33594,27335.86133,37699.53125,45258.71875,0,0,null,8,"2M+Na|C13 isotope #1",0.974235492]
[136.0529651,543.8818741,0,23498.39844,0,30095.83594,42295.25,34598.33594,32844.12109,28186.30078,38646.03516,32581.67969,0,0,"HMDB00209",8,"centroid artefact",0.96913958]
[136.0250791,545.2510071,0,27935.41016,32636.15234,33403.42969,41983.30859,34764.28906,37573.55078,33133.39453,33588.33203,0,0,0,null,8,"centroid artefact",0.969218547]
[273.0800059,545.2925618,0,28948.4668,38443.10938,39969.79688,36060.60156,30427.92188,33968.99219,35702.56641,34465.52734,38448.65625,0,0,null,8,"2-mer|C13 isotope #1",0.973934087]
[400.1858532,546.0788845,0,22716.82422,33399.14844,39769.96875,33589.53516,23780.01758,33225.76172,24856.5,25530.98047,35404.05078,0,0,null,8,"potential bp",0.981901077]
[136.018623,543.8766683,0,20854.6543,24686.82813,24767.42578,39554.08984,23808.18555,30803.98828,19910.16992,25577.23828,24997.14453,0,0,null,8,"centroid artefact",0.958820871]
[333.9985948,547.1466607,0,15293.19141,14880.97949,17113.13281,27488.73633,27923.97266,28387.80273,38083.63281,38760.07813,32766.19531,0,0,null,8,"potential bp",0.975069585]
[136.0239654,544.5066664,0,26380.48047,32863.67969,37614.08203,34587.15625,36961.34375,36173.625,30791.61523,30632.76367,33536.12891,0,0,null,8,"centroid artefact",0.975632757]
[136.0218225,543.0913357,0,22618.08789,29135.79883,33477.64844,32284.05078,28428.79688,37366.13281,24641.33203,27124.07227,26953.16016,0,0,null,8,"centroid artefact",0.95609907]
[136.0540615,543.8720025,0,22996.35742,26675.51563,35529.90234,35335.5,33780.82422,36294.39453,28122.83789,27761.49609,30096.93164,0,0,null,8,"centroid artefact",0.971136242]
[295.0620468,545.1323378,0,20582.60156,18769.12891,27128.98438,32104.56641,22164.66602,30517.41211,23486.82227,33145.96094,36003.65234,0,0,null,8,"potential bp|C13 isotope #1",0.978361096]
[148.5324217,545.6157837,0,25127.44141,30404.22266,35465.86328,34420.19922,22717.08398,30906.80664,25455.01367,23622.73047,29126.62695,0,0,null,8,"potential bp",0.977134681]
[136.0562333,544.0345595,0,17869.32813,23793.88867,32119.05859,32111.50195,29990.13477,31011.81836,23977.84766,33857.46094,21803.7168,0,0,null,8,"centroid artefact",0.947062337]
[265.1504801,547.187222,0,18958.07617,21434.11133,30575.66992,32312.96289,23807.62891,26067.70117,20983.96289,22457.18164,32698.69141,0,0,null,8,"potential bp|C13 isotope #1",0.976407386]
[136.059431,543.7206692,0,14771.59473,26535.61719,24607.24609,29740.88672,20442.27539,24108.33789,18486.13281,22408.34961,22260.41797,0,0,null,8,"centroid artefact",0.970445923]
[136.0175361,544.5511398,0,15788.71191,20376.02734,23933.70313,27648.33789,26951.99414,29302.69531,18196.99414,23253.99219,0,0,0,null,8,"centroid artefact",0.974360987]
[136.0669918,544.2716293,0,0,21257.83594,25418.55078,27372.38477,19406.1582,24299.65039,19202.63281,21116.99219,27494.01172,0,0,"CONTAMINANTDB_0037",8,"centroid artefact",0.816759516]
[136.060481,543.7186686,0,15069.66895,17410.04102,22763.05859,27185.06836,22605.07031,23359.58398,16889.96484,19477.29883,19645.43555,0,0,null,8,"centroid artefact",0.975419381]
[136.0615796,544.7617569,0,13667.6709,0,21385.88867,26070.87695,20418.20313,24288.49805,16340.90039,20006.07031,20431.21094,0,0,null,8,"centroid artefact",0.977433875]
[136.0153683,544.0147476,0,16327.48828,18182.36914,22037.3457,25167.625,22544.68555,19039.39648,13608.83691,18626.59375,0,0,0,null,8,"centroid artefact",0.974832555]
[136.0164655,545.2898966,0,15126.84277,19978.25781,23506.57813,25087.38867,19261.5,22682.06445,14936.04102,19759.91992,18940.48828,0,0,null,8,"centroid artefact",0.978363754]
[136.008981,543.9952916,0,0,20110.09766,22808.22656,24988.48438,19435.82422,22726.56836,0,18419.61523,21468.90039,0,0,null,8,"centroid artefact",0.811330858]
[136.1682612,545.0633698,0,18741.01172,21482.55859,17133.77539,19875.38086,13113.11621,16790.95508,12303.92285,0,24317.39844,0,0,null,8,"potential bp",0.942714367]
[136.0626582,544.4142532,0,14741.53027,0,21753.56641,23863.48242,17982.73242,19629.7168,15545.37402,18641.16211,18968.74805,0,0,null,8,"centroid artefact",0.978847717]
[136.06373,543.875,0,12925.85059,0,18927.82031,22456.45313,18749.70313,20108.46094,14768.48633,19103.30273,16771.36523,0,0,"HMDB03152",8,"centroid artefact",0.977290751]
[136.0648277,542.9952545,0,13015.73145,0,19856.44727,22337.15625,16834.68359,18113.8457,14924.80371,18781.72461,17575.77539,0,0,null,8,"centroid artefact",0.964262788]
[136.0143021,544.0132446,0,14451.86133,17114.75586,19889.49805,20827.87109,19167.08984,22329.51758,14185.04492,18374.60938,0,0,0,null,8,"centroid artefact",0.968833657]
[136.0121418,545.607254,0,13127.42871,16111.21973,18661.64453,21750.10156,19898.38281,21735.7832,13578.78906,19239.95508,0,0,0,null,8,"centroid artefact",0.968674568]
[136.0035589,544.1914469,0,10038.27246,10884.82617,14898.30176,14093.50586,12926.93066,15643.55469,10407.3584,11231.75488,21626.47461,0,0,null,8,"centroid artefact",0.98126296]
[138.0422878,545.4500122,0,15368.38477,19039.7832,17510.35352,21307.53125,19339.6582,20546.93945,15498.93262,17138.51172,18540.7793,0,0,"HMDB00301,  HMDB02730",8,"136.03+H2",0.95906933]
[136.0057158,543.8772312,0,11104.08105,13752.78711,15275.99805,21226.43945,15545.47461,17545.10547,10195.35938,14472.3252,16863.88672,0,0,null,8,"centroid artefact",0.967724743]
[317.1737958,543.565233,0,12695.24023,16704.28906,21188.10938,19480.7793,14102.95801,18421.67773,13179.05273,14137.60352,20021.62109,0,0,"PEPTIDE_24",8,"potential bp",0.972771504]
[136.0132179,544.3463338,0,14693.37988,18657.18945,20423.45117,20472.61328,16673.75586,20557.25977,14740.85352,16483.47656,18720.5625,0,0,null,8,"centroid artefact",0.974598623]
[136.0702224,544.9798923,0,10405.82715,10848.90234,16059.49023,18675.48828,13854.49414,16322.73145,11286.77637,14893.4375,15093.78125,0,0,null,8,"centroid artefact",0.967512084]
[136.0691329,544.3492228,0,10074.33301,11814.75391,14614.14941,17488.69922,13530.0332,17313.73242,11763.9043,14205.18164,14803.76172,0,0,null,8,"centroid artefact",0.976515797]
[136.0078584,543.8403854,0,12552.41504,12920.61719,15596.12695,16871.59961,14708.07617,15484.67285,11849.58301,13545.50293,0,0,0,null,8,"centroid artefact",0.959462956]
[136.071273,543.7201199,0,10019.66992,16846.35352,14412.91699,16806.19727,12935.60254,16349.08789,12642.5957,12863.20508,12037.68164,0,0,null,8,"centroid artefact",0.980045148]
[136.0734205,543.8821182,0,8960.246094,0,13048.94336,16708.39648,12790.57324,13761.13477,9395.646484,13685.4541,12555.06152,0,0,"HMDB11659",8,"centroid artefact",0.975209797]
[136.0723554,543.8793793,0,8739.349609,0,13951.91113,16134.87695,12550.90234,15567.08008,10437.93359,12941.27441,13291.68262,0,0,null,8,"centroid artefact",0.975766099]
[136.006758,545.0812531,0,10262.68066,12895.14453,14810.32715,15640.3877,13857.38574,14697.94922,10301.25,11912.71191,0,0,0,null,8,"centroid artefact",0.959725819]
[136.0045586,544.9783393,0,10131.94238,11961.41699,14497.42969,15508.9707,12571.62012,13826.90332,9576.241211,12383.97266,11070.62012,0,0,null,8,"centroid artefact",0.970186537]
[266.9607738,543.7181193,0,5408.499512,6345.654785,3877.386475,15327.40625,10870.98828,7746.594727,8207.756836,11206.52344,12500.44336,0,0,null,8,"potential bp",0.957824176]
[136.0744977,544.5893784,0,8896.106445,0,13307.85938,15017.04883,11647.20508,13158.73926,10784.86133,12932.76758,12717.02246,0,0,"HMDB01216",8,"centroid artefact",0.9754476]
[136.0013818,544.7203751,0,9511.104492,10957.09277,14236.31445,15011.9082,11052.61914,14543.4873,8724.564453,10174.72656,0,0,0,null,8,"centroid artefact",0.974574128]
[136.075583,543.4051175,0,9036.782227,14978.12891,12139.44336,13661.89551,11836.23633,12369.30859,10468.05859,11905.1377,11374.24023,0,0,null,8,"centroid artefact",0.974366433]
[136.076662,543.8701172,0,8117.986328,9777.489258,12003.37012,14629.7334,10495.01367,13058.27637,10024.41211,12029.41699,11859.66113,0,0,null,8,"centroid artefact",0.970200839]
[261.0173079,544.0396661,0,12169.58496,13085.0332,14132.16602,10235.37598,9490.632813,11987.93457,9143.245117,8694.443359,10809.30176,0,0,null,8,"potential bp",0.967256065]
[136.0788053,542.4626312,0,7540.588867,0,11412.58105,13566.44824,9619.242188,12382.35254,9592.773438,11120.80078,10404.7793,0,0,null,8,"centroid artefact",0.975150381]
[136.0777311,544.7627487,0,8329.495117,0,11676.97461,13311.32031,11904.41992,11249.09473,9575.842773,11707.96875,10758.26855,0,0,null,8,"centroid artefact",0.977891071]
[136.0884874,543.174881,0,5953.805664,0,9196.980469,12725.33984,8570.641602,9549.674805,6411.187012,8595.932617,8351.576172,0,0,null,8,"centroid artefact",0.96112755]
[136.0874026,543.7161119,0,6745.598633,6936.364258,9773.306641,12691.22949,8465.170898,10772.58789,9377.899414,10095.05664,9743.712891,0,0,null,8,"centroid artefact",0.971095144]
[178.0680933,543.7197944,0,9662.089844,12130.39941,11582.02832,8756.654297,9416.118164,9496.296875,6555.374023,7616.924805,7770.974609,0,0,null,8,"2M+ACN+H|C13 isotope #1",0.948569219]
[136.0842063,544.8178982,0,7322.442871,7061.339844,10565.95996,11286.71582,9480.688477,11755.51172,7703.240723,10381.14648,9901.421875,0,0,null,8,"centroid artefact",0.961256873]
[218.1052944,545.9221124,0,7513.083984,9449.31543,11547.96387,6353.140137,5212.42041,5665.779785,7094.590332,8298.109375,6138.70752,0,0,"HMDB01238",8,"potential bp",0.951983557]
[136.0863379,543.7063751,0,6196.89209,0,9658.19043,11379.0918,9687.025391,9912.84375,7220.890137,9208.723633,8513.793945,0,0,null,8,"centroid artefact",0.972248409]
[136.0906791,544.666904,0,5343.077148,5799.616699,8871.824219,10308.80176,8603.731445,11228.59473,6661.043945,9635.924805,8462.427734,0,0,null,8,"centroid artefact",0.971360913]
[136.0852739,543.1665039,0,6334.363281,0,9523.745117,11020.69141,9580.108398,9309.455078,8118.496094,8844.920898,10527.83984,0,0,null,8,"centroid artefact",0.964833567]
[136.0895816,544.5401306,0,6454.314453,8571.984375,8439.770508,10992.56152,8329.447266,8215.695313,7863.813965,0,10776.87695,0,0,null,8,"centroid artefact",0.96946933]
[159.0171744,544.9778671,0,0,7445.687012,9704.926758,10832.54004,6561.041016,9921.424805,6379.950195,7584.834473,9581.860352,0,0,null,8,"2M+Na|N15 isotope #1",0.938707541]
[136.0917411,547.0756632,0,5601.76416,1498.77002,7894.416504,10653.11914,7304.44873,7294.211426,7543.13623,8590.955078,8657.09668,0,0,null,8,"centroid artefact",0.9664848]
[240.9846826,545.6455002,0,6084.287598,5963.672363,6684.182617,8096.685059,0,9116.374023,10039.09766,10605.75195,9703.516602,0,0,null,8,"potential bp",0.928366693]
[128.019424,545.7740004,0,7902.973145,8973.927734,9241.870117,9985.572266,9244.74707,10430.4248,8403.429688,8277.973633,8165.610352,0,0,null,8,"fragment?",0.92469626]
[175.9923197,544.820109,0,5361.477051,7256.171387,8272.400391,9415.326172,7608.808105,9623.482422,5719.28125,9811.665039,9111.079102,0,0,null,8,"potential bp",0.957662187]
[136.0971154,543.5665622,0,5065.658203,6126.217773,8008.481934,7506.882813,7472.713867,8720.635742,6875.663086,8748.736328,8525.700195,0,0,null,8,"centroid artefact",0.950012924]
[136.1002855,546.6533339,0,2635.874512,5922.250977,7519.14502,8319.111328,6324.366211,7499.026367,6365.352539,7579.599609,7363.19873,0,0,null,8,"centroid artefact",0.935729996]
[174.9975463,545.129659,0,4777.591797,5334.393555,6831.895508,6296.435547,5271.953613,6319.937988,4241.249023,8151.112305,8006.78418,0,0,null,8,"2M+K|C13 isotope #1",0.923661996]
[785.5900202,449.0072021,0,9629757,9315967,9214470,{"v":10300000,"d":"1.03E+07"},{"v":11100000,"d":"1.11E+07"},9681416,8898378,{"v":10200000,"d":"1.02E+07"},9008735,0,25055.99414,"HMDB08590,  HMDB08559,  HMDB08331,  LMGP01010619,  HMDB08299,  LMGP01010764,  LMGP01010765,  LMGP01010766,  LMGP01010767,  LMGP01010768,  LMGP01010769,  HMDB00593,  LMGP01010841,  LMGP01010842,  LMGP01010849,  LMGP01010848,  HMDB08135,  LMGP01010836,  LMGP01010835,  LMGP01010838,  LMGP01010837,  HMDB08103,  LMGP01010876,  LMGP01010873,  LMGP01010877,  LMGP01010872,  LMGP01010871,  LMGP01010870,  LMGP01010866,  LMGP01010867,  LMGP01010868,  LMGP01010869,  LMGP01010862,  LMGP01010863,  LMGP01010864,  LMGP01010865,  LMGP01010861,  LMGP01010860,  LMGP01010859,  LMGP01010857,  LMGP01010858,  LMGP01010855,  LMGP01010856,  LMGP01010853,  LMGP01010854,  LMGP01010851,  LMGP01010852,  LMGP01010850,  LMGP01010890,  LMGP01010891,  LMGP01010892,  HMDB08039,  HMDB08071,  HMDB08070,  LMGP01010936,  LMGP01010935,  LMGP01010966,  HMDB08011,  HMDB07920,  HMDB07979,  HMDB07888",9,"bp",0.976496882,1]
[769.5963613,448.5758026,0,6614278,6139440,6615753.5,7470838.5,8261535,7660975.5,6129290.5,6556920,6588462.5,0,17963.81445,"LMGP01020053,  HMDB08357,  HMDB11308,  HMDB11309,  HMDB08160,  HMDB08128,  HMDB08129,  HMDB08095,  HMDB08096,  HMDB11276,  HMDB11275,  HMDB11244,  HMDB11217",9,"oxidation/reduction",0.981277788]
[786.5935462,452.0757785,0,4475415,4400873.5,3987617.25,4614609,5185799,4670561.5,4181957.5,4493845,4246088.5,0,0,null,9,"bp|C13 isotope #1",0.979130065]
[770.5997623,452.6368988,0,3003087.25,2989410,3156627.25,3750075.75,3839571.5,3826016.25,2928991.5,3077726.5,3022306,0,4680.553711,null,9,"oxidation/reduction|C13 isotope #1",0.979016118]
[837.6195801,453.6336029,0,2546060.25,2464913.5,2357923.75,2455126.5,2943884,2413937.25,2679396,2574964.25,2384604,0,4512.633789,null,9,"potential bp",0.977953923]
[811.6053534,449.0037018,0,1291094.125,1232158.125,1167738.125,1218579.125,1518376,1170403.75,1161894.5,1306483.875,1112959,0,3121.042236,"HMDB08594,  HMDB08335,  HMDB08334,  LMGP01010641,  HMDB08303,  HMDB08366,  HMDB08399,  HMDB08271,  HMDB08272,  HMDB08208,  LMGP01010794,  LMGP01010795,  LMGP01010797,  LMGP01010796,  LMGP01010799,  LMGP01010798,  LMGP01010800,  HMDB08175,  HMDB08144,  HMDB08111,  HMDB08020,  HMDB08047,  HMDB08046,  HMDB08078,  LMGP01010942",9,"813.62-H2",0.972996719]
[838.6234232,447.3766968,0,1230183,1191981.5,1219164.875,1356238.75,1486398.125,1165838.875,1216168.25,1239237,1186468.75,0,3989.554443,null,9,"potential bp|C13 isotope #1",0.975753403]
[787.5988551,452.226003,0,1153909.875,1137826.625,1032634.438,1148909.75,1246272.75,1158485.75,1078485.5,1210495.25,1063839.5,0,0,null,9,"bp|C13 isotope #2",0.981664186]
[787.5995516,452.8922501,0,1153909.875,1137826.625,1032634.438,1054248.75,1246272.75,1125269,1078485.5,0,1063839.5,0,0,null,9,"bp|C13 isotope #2",0.972515872]
[759.5744345,452.7050018,0,957488.0625,838478.5,1074196.75,820055.9375,906179.4375,819789.0625,882795.9375,878841.625,1054763.375,2619.343994,0,"LMGP01010005,  LMGP01010581,  LMGP01010582,  LMGP01010580,  LMGP01010583,  LMGP01010584,  LMGP01010577,  LMGP01010576,  LMGP01010579,  LMGP01010578,  LMGP01010575,  LMGP01010686,  LMGP01010679,  HMDB08263,  HMDB08295,  LMGP01010744,  HMDB08100,  LMGP01010884,  LMGP01010885,  LMGP01010874,  HMDB08035,  HMDB08067,  HMDB09516,  HMDB08003,  HMDB07911,  HMDB07971,  HMDB07972,  HMDB07879,  HMDB08908",9,"fragment?",0.961585746]
[743.5816902,452.5213352,0,642143.5625,616188.4375,617247.9375,694381.4375,899971.8125,710230.25,609906.125,636395.875,621835,0,0,"LMGP01020039,  LMGP01020040,  LMGP01030005,  LMGP01030007,  LMGP01030006,  HMDB11305,  HMDB08126,  HMDB08028,  HMDB08093,  HMDB11151,  HMDB11272,  HMDB11240,  HMDB11210,  HMDB11209,  HMDB07996,  HMDB07997",9,"+/-COCH2",0.967345548]
[812.6091099,451.6283366,0,625608.75,602732.5,610806.875,610346.75,673298.0625,581974.9375,578806.875,649225.0625,563927.5625,0,0,null,9,"814.63-H2",0.971577919]
[731.5459667,451.9277785,0,493355.8438,435740.25,500677.125,336352.875,395892.3438,322897.3438,483664.3125,401306.7813,623648.125,0,0,"HMDB10569,  LMGP02010335,  LMGP02010339,  LMGP02010340,  LMGP01010490,  LMGP01010493,  LMGP01010492,  LMGP01010491,  LMGP01010567,  LMGP01010566,  HMDB09252,  LMGP01010883,  LMGP01010882,  HMDB08032,  HMDB08064,  HMDB08097,  HMDB08001,  HMDB07969,  HMDB07904,  HMDB07872,  HMDB07873,  HMDB08900",9,"733.56-H2",0.953224444]
[325.3707266,447.2118197,0,376522.625,147778.5156,177397.0469,404424.375,527985,230915.4844,147880.5625,175452.4844,421900.1875,8082.475098,9799.272461,null,9,"fragment?",0.959114065]
[760.5799869,452.6733331,0,388595.375,355181.3438,399732.9375,367351.2813,346585.625,349950.9688,356632.6875,394403.3125,454588.125,0,0,null,9,"fragment?|C13 isotope #1",0.97338967]
[744.5848477,452.9698927,0,314609.9063,260042.3438,285222.9688,327089.4375,382119.5,351853.4688,278266.3438,294622.625,305715.2188,0,0,null,9,"+/-COCH2|C13 isotope #1",0.968842473]
[769.6444301,451.4912245,0,203367.9063,176539.6094,189997.375,240093.8125,281765.8438,236176.0313,217651.5,206591.0938,175966.6094,0,0,null,9,"fragment?",0.968523887]
[785.6426466,451.6315545,0,185715.5,209020.3594,203336.0156,217595.625,262565.9375,226345.0313,195148.2188,242168.4844,188506.6406,0,0,null,9,"centroid artefact",0.966327889]
[813.6199094,453.8857795,0,234853.0625,218849.7031,222441.1875,227533.875,256515.2031,241491.9219,213747.6875,240419.9063,239178.9688,0,0,null,9,"811.61+H2",0.951072671]
[701.4980443,451.6286723,0,187982.1875,181566.9844,156048.625,201953.7344,243103.7969,196778.4063,166408.5313,172715.1875,171198.1406,0,0,"HMDB09087,  HMDB07903,  HMDB07999,  HMDB08895",9,"fragment?",0.931562841]
[331.3236759,449.9296376,0,197406,85790.77344,115503.2266,103546.8906,220356.1094,114033.8516,68329.51563,75110.11719,99942.875,5810.414063,6099.864258,null,9,"fragment?",0.957509176]
[715.5505792,452.071896,0,142522.5,134943.1719,78912.20313,158822.4219,144519.9375,106741.5547,123146.4531,134503.375,93370.8125,0,0,"LMGP01020017,  LMGP01030004,  HMDB11302,  HMDB08027,  HMDB11269,  HMDB11237,  HMDB11207,  HMDB07929,  HMDB07897,  HMDB07898",9,"fragment?",0.952616442]
[770.6459718,452.8268907,0,111611.1563,86749.17188,99262.28125,126552.8594,130920.2266,149868.9688,102683.5625,100895.1875,99159.41406,0,0,null,9,"fragment?|C13 isotope #1",0.940857681]
[786.6437084,451.9280023,0,125533.6484,110915.875,94801.67969,123398.7188,138321.5469,112336.5313,104012.3828,145985.125,89024.28906,0,0,null,9,"potential bp",0.966652901]
[814.6254609,452.8337843,0,120329.0469,111538.9375,115259.9297,105442.8047,137454.0938,108436.1953,100153.3281,118105.7734,124593.1328,0,0,null,9,"812.61+H2",0.936467916]
[799.6066237,452.8338894,0,103741.8828,100715.5156,93152.72656,99824.89844,126542.5781,120113.2891,101520.8047,100225.4453,109803.5625,0,0,"HMDB09105,  HMDB09073,  HMDB09040,  HMDB09008,  HMDB08592,  HMDB09749,  LMGP02010145,  LMGP02010140,  HMDB09263,  HMDB09231,  HMDB09295,  HMDB09552,  HMDB09521,  HMDB09520,  HMDB09489,  HMDB07954,  HMDB08981",9,"methylation (-H2O)",0.930586629]
[825.6217289,453.2716709,0,97307.11719,93693.44531,95004.65625,87782.07031,105117.0859,83822.15625,99456.61719,100317.3438,82150.125,0,0,"HMDB09178,  HMDB09145,  HMDB09113,  HMDB09753,  HMDB09721,  HMDB09722,  HMDB09369,  HMDB09304,  HMDB09336,  HMDB09272,  HMDB09560,  HMDB09528,  HMDB09496,  HMDB09497",9,"acetone condisation after dehydration",0.945408071]
[761.582949,452.9783325,0,85545.58594,98203.17188,99054.25781,82922.92188,90500.89063,77720.875,79888.57031,92849.40625,88063.6875,0,0,null,9,"fragment?|C13 isotope #2",0.915514804]
[793.59365,453.3041077,0,76737.92188,77034.46094,64096.27344,84337.14063,97231.625,85588.99219,86881.96094,79156.17188,75006.625,0,0,null,9,"potential bp",0.915723091]
[311.3550246,452.8215569,0,62382.41797,62628.4375,74966.16406,69759.4375,72703.03125,97165.90625,74591.89063,78055.34375,91887.57813,0,0,null,9,"fragment?",0.951188818]
[772.6652318,453.581994,0,79930.19531,80808.97656,71596.71875,81155.42969,91143.875,78930.125,76808.60938,82240.30469,65585.77344,0,0,null,9,"770.65+H2",0.942561115]
[733.5612385,452.268103,0,81236.17969,60925.07422,81503.03125,81977.75781,81404.6875,81330.92188,74548.03125,71873.64063,66717.39063,0,5273.789551,"LMGP01011062,  LMGP01011080,  LMGP01011267,  LMGP01010398,  LMGP01010397,  LMGP02010349,  LMGP02010305,  LMGP02010236,  LMGP01010444,  LMGP01010445,  LMGP02010207,  LMGP01010418,  LMGP01010489,  LMGP01010488,  LMGP01010464,  LMGP01010463,  LMGP02010178,  LMGP02010171,  LMGP02010172,  LMGP02010173,  LMGP02010174,  LMGP01010537,  LMGP01010538,  LMGP01010565,  LMGP01010564,  LMGP02010065,  LMGP01010705,  LMGP01010704,  LMGP01010740,  LMGP01010739,  HMDB00564,  HMDB09219,  HMDB08031,  LMGP01010970,  LMGP01010997,  LMGP01010998,  HMDB08899,  HMDB07871",9,"731.55+H2",0.929429109]
[783.5231718,452.0728895,0,48390.48828,61747.01172,54150.57813,57233.39453,76491.46094,65003.04297,45370.49219,52965.46094,52161.78125,0,0,null,9,"fragment?",0.923523121]
[800.6108597,452.241333,0,55675.07813,56445.10547,58871.57813,70287.51563,71001.5625,51503.16016,57037.73047,60514.10156,51662.46094,0,0,null,9,"methylation (-H2O)|C13 isotope #1",0.929370314]
[716.5545892,453.0028763,0,57379.55859,67853.84375,46846.09375,56767.40625,65751.35156,51566.72266,46210.375,60207.87109,0,0,0,"VITAMIN_K_{2}",9,"fragment?|C13 isotope #1",0.908828558]
[785.7017297,451.4946213,0,50103.13281,52671.60156,55243.73438,58006.80078,61961.79688,50451.71484,55110.27344,67577.64844,0,0,0,null,9,"centroid artefact",0.917335307]
[785.6872142,452.9746704,0,46745.80859,52911.67969,48474.55078,62534.58203,61524.89063,50552.71094,48528.67969,54114.50781,44031.54297,0,0,null,9,"centroid artefact",0.938148139]
[370.1851054,451.1804504,0,37197.6875,51009.94531,52833.77734,55576.73438,48568.41797,55741.64063,23601.41211,42823.76953,57884.04688,0,0,null,9,"fragment?",0.940835954]
[769.5043606,453.3484993,0,53132.03906,47125.26172,51026.48438,40480.69922,56102.51953,51003.28516,33485.17578,44276.63281,0,0,0,null,9,"fragment?",0.87758972]
[786.5115576,453.5120049,0,33328.98438,41488.61719,25461.10352,32791.86719,47784.8125,38717.01953,30428.53906,39690.32422,0,0,0,null,9,"potential bp",0.876605494]
[85.64512399,451.625,0,25775.32813,24961.4668,21654.8125,26509.45313,33478.63281,27581.70313,18357.12305,23502.52539,24055.78906,0,0,null,9,"fragment?",0.902017255]
[192.0905255,453.1712532,0,29341.80859,28790.76758,24045.61719,32786.71484,29955.78711,29611.69531,21959.33984,27164.81445,0,0,0,"HMDB01324,  HMDB01390,  HMDB01427,  HMDB01411,  HMDB01004",9,"fragment?",0.900960996]
[201.7491541,453.0846291,0,21733.875,21982.27539,15399.81152,24266.59766,26886.99805,0,20796.33789,20107.12109,24873.34766,0,0,null,9,"fragment?",0.870329589]
[84.74696136,453.7162204,0,20006.71875,18097.06445,17820.33984,26473.55859,21690.98438,19740.34375,16070.40039,14131.07129,12826.58984,0,0,null,9,"fragment?",0.879521979]
[86.35415434,452.9683329,0,20564.125,14339.97852,13433.72656,20951.74805,26447.1582,17355.46289,14490.32031,16388.5957,15661.39941,0,0,null,9,"fragment?",0.886195071]
[93.03787416,1685.650912,6626473.5,8191677.5,8708994,8769490,9508718,9336795,7308251.5,8407477,8162678.5,8726852,0,7163258,null,10,"bp",0.992172297,1]
[150.0279134,1685.525468,3750006.25,4320478.5,4459747,4433153,5956381.5,5472543.5,4512049,5404507,5325072.5,5474773.5,0,4089448.25,null,10,"potential bp",0.994225711]
[93.53859412,1685.523637,1383773.625,1703853.375,1823010,1878582.75,1888781.875,1986117.875,1527375.5,1719963.25,1655484.75,1830254.125,0,1495889.375,null,10,"potential bp",0.979374181]
[264.0082586,1685.051835,1260930.375,1487464.125,1591508.875,1432356.25,1858094.5,1774632.5,1644972.5,1831731.875,1872000,1817516.125,0,1356615.25,null,10,"potential bp",0.990139012]
[113.5510744,1686.24545,1304665.875,1664806.25,1744350.25,1831839.75,1748274.625,1753975.875,1515198.25,1507002.625,1470296.125,1595518,0,1459303.125,null,10,"potential bp",0.992464366]
[94.03647691,1685.530917,1002128.188,1235816.125,1302939,1330286.25,1472738.625,1467445.625,1149275.875,1324230.125,1254648.75,1347079.125,0,1135389.5,null,10,"potential bp",0.991894347]
[191.0543375,1685.888184,561229.0625,676608.25,675319.625,699004.1875,835538.875,822452.0625,700491.75,761340.125,752027.5625,788872.125,0,625503.3125,null,10,"potential bp",0.992999481]
[151.0287134,1685.17182,417268.8438,491619.0313,494649.1875,477230.8438,683477.125,628746.375,496389.4063,644253.3125,604765.6875,639870.625,0,447158.7188,null,10,"potential bp",0.992613744]
[266.0056253,1684.337291,278062.7188,349720.2188,370035.4063,324697.6563,441442.9063,414835.6563,430067.6563,437879.4063,446254.9688,457783.0938,0,330558.125,null,10,"potential bp|N15 isotope #1",0.986655731]
[265.0089366,1684.457298,248311.8906,317171.3438,331884.0625,308160.0625,374012.3438,357962.9688,347111.6563,374458.1875,381746.75,404453.5,0,292643.9063,null,10,"potential bp",0.983763489]
[122.0329394,1686.24909,203477.6875,224924.8594,240471.2344,210870.4844,330491.2188,285303.25,257823.0938,291932.375,309444.0938,311833.4375,0,214975.2344,null,10,"potential bp",0.990155412]
[109.0014189,1685.170943,131549.5,153280.2969,136328.1719,129312,302676.3438,270169.0313,181426.1875,255977.125,278207.8125,282110.3438,0,130196.6328,null,10,"potential bp",0.98263974]
[114.5497589,1685.655473,189695.8906,244955.5938,246746.5313,258164.8125,235861.1563,244962.9844,219018.8125,233333.2188,229078.9688,247528.3281,0,221927.6719,null,10,"potential bp",0.987101533]
[222.9813931,1684.576383,120953.875,119503.9531,141634.1875,106629,178684.8281,171227.875,160901.0469,161154.0781,191712.6875,173830,0,99977.98438,null,10,"potential bp",0.987315779]
[114.0513721,1686.243641,137560.3438,187607.5781,169637.9531,177312.9844,186858.4844,187316.6719,161607.7188,172185.25,162626.0938,183641.9531,0,150958.1875,null,10,"potential bp",0.982871234]
[168.038192,1685.292736,114200.8672,151069.9688,147505.5313,150286.6719,82258.96875,104418.5469,152221.9219,123172.6797,126675.8672,127134.2344,0,133518.4688,null,10,"potential bp",0.981332249]
[102.0429166,1685.657271,107974.0859,118782.3125,115528.8438,130371.0625,70682.96875,105174.0469,116301.9688,109591.6641,101760.5859,125156.625,0,117843.4766,"LMPK14000007",10,"potential bp",0.979651263]
[94.53808257,1685.76456,85843.07031,94493.85156,106621.4609,107747.0781,119860.8516,123550.6875,86048.40625,111188.4141,101189.4375,111254.9531,0,90832.32813,null,10,"potential bp",0.973905414]
[163.0593428,1685.533647,82311.375,86489.14844,93292.69531,83238.21875,121707.4453,109150.2344,111778.3438,108703.3594,116578.7109,113961.9453,0,78985.44531,null,10,"potential bp",0.986125205]
[129.5145565,1684.583629,61394.57422,68256.35938,62668.8125,59215.97656,113952.6953,101979.8125,79453.5,86662.48438,95943.25781,100909.9688,0,67325.94531,null,10,"potential bp",0.976104917]
[94.03963549,1686.60002,58202.58594,71789.35156,73530.5,80248.21094,86126.67188,94441.50781,64953.40234,76815.32813,70314.35938,78887.52344,0,60464.39063,null,10,"potential bp",0.962300442]
[193.0517341,1685.894542,50765.72656,62207.69141,64164.80469,65880.39844,87246.1875,80944.91406,69305.03125,74410.94531,83759.51563,85122.59375,0,59033.41797,null,10,"potential bp|N15 isotope #1",0.982537468]
[93.0345664,1688.156372,46328.91406,59394.95313,82844.90625,85963.3125,64377.61719,64278.16406,39064.78125,54535.51953,60277.73438,55354.95703,0,48840.60156,null,10,"centroid artefact",0.969402346]
[93.03513539,1689.227262,49225.01953,72129.00781,48082.35156,55949.85156,77879.83594,81024.21094,78777.39844,68809.86719,81884.875,63270.625,0,70187.78906,null,10,"centroid artefact",0.968454819]
[253.9791749,1681.350919,46926.69531,60944.86328,59412.26563,58916.26953,76969.52344,70505,62518.34766,64688.74219,68537.375,65893.21875,0,55806.78516,null,10,"potential bp",0.980230299]
[93.03329058,1688.377286,41795.73438,65196.52344,52888.60938,26445.10742,56097.19531,58709.49219,59915.78906,47988.02734,40889.43359,49880.19531,0,35161.83203,null,10,"centroid artefact",0.957736298]
[192.0547338,1685.173651,43255.65234,54554.08594,55713.25,55780.47266,63442.58984,60949.44922,50520.0625,57316.89453,62718.42188,54272.87891,0,52171.50781,null,10,"potential bp",0.979150483]
[240.9918584,1685.173639,26462.50195,40626.82422,38504.76563,35592.16016,54439.36719,53632.73828,48655.69922,45324.39063,61950.04688,52855.9375,0,31099.6875,null,10,"potential bp",0.971117664]
[127.0117996,1685.895452,29302.16016,27958.44336,33560.4375,26822.19336,57716.19922,49202.51953,39282.42188,61390.55469,57963.83984,59436.56641,0,26928.8125,null,10,"potential bp",0.970596093]
[93.03268263,1686.966364,38874.75,36626.07813,59529.55469,37666.01953,54349.28516,54478.30859,54279.71875,44038.73438,40343.03906,41163.39844,0,39155.48047,null,10,"centroid artefact",0.948427159]
[93.04310672,1688.561011,38515.33984,39149.87891,39165.125,42208.62109,50154.05078,48482.53906,0,48039.90625,40352.33594,49292.22266,0,41002.17578,null,10,"centroid artefact",0.943268424]
[150.5278496,1685.413641,38617.60156,31855.17773,34201.19922,34128.27734,48650.57422,42992.48047,32535.42188,44373.08594,37361.28516,37607.14844,0,34556.1875,null,10,"potential bp",0.959491959]
[150.02234,1685.649969,24126.10156,33785.90625,29876.43945,33052.01953,45455.5625,47852.23047,31766.89648,48447.80078,34681.44141,27194.76953,0,38147.00391,null,10,"potential bp",0.96376229]
[224.9788971,1684.936368,23260.79883,27402.74805,35274.42188,25080.25,37838.61719,37809.40234,34634.29688,38602.6875,42782.64063,47181.08203,0,28746.95703,null,10,"potential bp|N15 isotope #1",0.965011052]
[255.9764698,1680.868197,26931.56445,35991.54688,32485.12305,41693.10938,46607.84375,43814.36719,39701.27344,36029.03516,42182.08984,41668.54688,0,27345.35742,null,10,"potential bp|S34 isotope #1",0.972068109]
[93.06241114,1688.257258,30551.28906,38113.32813,38147.35938,39649.64844,24868.87305,46126.63281,37106.125,42484.53906,39650.3125,42571.23047,0,32900.27344,null,10,"centroid artefact",0.985982602]
[93.0133498,1686.969094,31143.80664,40291.13281,44439.66016,38346.79688,44749.52344,46078.80078,31700.55859,44771.625,37260.5625,39394.94531,0,30069.50586,null,10,"centroid artefact",0.977965707]
[352.9393751,1684.817272,37065.42969,42353.65625,36046.47656,39636.05859,36287.91406,44506.73438,43636.11328,41906.36719,45520.79688,44791.23047,0,40295.32813,null,10,"potential bp",0.971625936]
[124.0304027,1686.131803,21893.43164,24280.41602,32484.2168,28242.94141,41695.57031,33397.52344,31489.63086,35447.28125,42254.50781,39049.28516,0,22011.50195,null,10,"potential bp|N15 isotope #1",0.973859703]
[150.0334933,1684.819081,27223.55469,30841.98438,34408.41016,38292.39063,42171.89844,42125.21484,32425.29688,26413.13672,33082.32031,37736.75781,0,32672.83008,null,10,"potential bp",0.970638286]
[315.9793685,1681.702737,26280.43164,31784.5625,28693.15625,29540.77539,40386.375,34612.60156,33739.36719,33352.32813,37959.73047,35246.02734,0,23752.0918,null,10,"potential bp",0.956465064]
[130.5133507,1684.934537,14384.79102,17508.70313,20707.65625,16179.26758,32092.51758,21941.60352,20688.00195,23876.44531,23828.70703,38863.21094,0,12735.17969,null,10,"potential bp",0.920571735]
[152.0318373,1685.170011,27475.28906,27916.90234,31213.66016,25071.00586,38302.60938,33740.57422,30240.61914,34061.02734,33216.95313,38223.03516,0,21763.57813,null,10,"potential bp|C13 isotope #1",0.971701336]
[223.9818942,1685.290916,24066.50977,24124.18359,23522.62305,26551.69336,36447.98047,33721.4375,28512.49609,36859.39063,38232.00781,32547.43359,0,20620.71289,null,10,"potential bp",0.971548082]
[393.9660967,1685.774558,26055.13867,33648.76563,37095.28906,34054.78516,28260.7832,32625.25586,31816.43555,31885.29297,35967.97266,27445.78125,0,31573.25781,null,10,"potential bp",0.974438112]
[123.0336678,1686.849088,21290.41211,21642.0625,24797.17773,22444.24609,36444.08203,26464.2832,23878.94336,29224.87891,34734.36719,28357.78516,0,27931.23828,null,10,"potential bp",0.958468346]
[81.52981828,1686.727273,17253.13672,26717.76758,20644.62891,23530.25,24184.92969,35511.31641,20274.79688,22110.96289,28012.81055,26672.94531,0,25648.73047,null,10,"fragment?",0.922857785]
[136.0303322,1684.565441,11958.41113,17373.52148,14869.25879,20147.73828,30754.75195,24984.96875,17887.8125,23879.78906,32878.25781,25209.91992,0,14954.39941,null,10,"potential bp",0.938067461]
[192.0581508,1683.986361,20568.62891,24305.60547,22470.02344,22452.71094,26122.31641,31056.1543,25981.84766,24119.25781,27800.12891,29888.88672,0,18498.08398,null,10,"potential bp|C13 isotope #1",0.948024877]
[81.00650588,1685.653653,13246.71191,16615.45313,13447.63672,12256.12305,29566.28516,25527.0918,16409.07422,23910.9707,26276.65039,28073.83398,0,10534.19824,null,10,"fragment?",0.933419206]
[153.0285004,1685.893632,15411.47852,18278.1543,17900.86914,20491.22656,29220.66016,28189.70703,21596.87305,25725.27539,26672.63672,23010.89063,0,17656.90234,null,10,"potential bp",0.96724686]
[282.0184137,1685.770907,21990.48438,28504.07422,28282.64453,27217.62305,18965.76563,22673.95898,26980.02344,28403.26367,28018.50977,29176.6582,0,28017.96484,null,10,"potential bp",0.970134145]
[110.0022011,1688.883623,5618.160645,14538.06641,14715.01953,12336.3584,24891.37891,18695.9707,15592.58887,19146.98242,24882.16406,27678.75586,0,11729.38379,null,10,"potential bp",0.962278011]
[110.9989556,1684.33637,13002.38672,13405.47266,13260.43945,15030.65039,27092.85352,23733.6875,15096.39453,22398.0625,24067.60547,24171.54688,0,11707.28125,null,10,"potential bp|N15 isotope #1",0.950852052]
[209.0647577,1684.097268,20057.01953,25849.24023,24408.19922,24504.42773,18214.41406,16429.85547,26924.53516,20176.0957,18380.44141,22017.22266,0,23879.9375,null,10,"potential bp",0.955758744]
[308.9669115,1684.09911,22278.40234,22214.75977,25896.86133,24453.6582,25360.39648,24335.50195,24738.65234,26323.45117,24345.16602,26707.15234,0,25929.74805,null,10,"potential bp",0.95521583]
[115.051358,1686.606357,14601.26563,23114.66992,25547.14063,23606.93164,23674.33594,20501.9707,26306.76172,25580.23828,24704.48633,23531.89648,0,17056.50195,null,10,"potential bp",0.927521468]
[151.0243937,1687.08728,15134.92871,19068.27539,18073.60156,8463.651367,26236.25195,26144.94922,16516.98438,23150.04883,22012.17578,22962.75586,0,15964.6709,null,10,"potential bp|C13 isotope #1",0.959929497]
[290.9688094,1682.904552,24332.74414,25058.67188,25593.03125,24416.96289,19910.82031,18088.37109,21994.10352,20591.39648,20741.9043,19726.74805,0,21728.46094,null,10,"potential bp",0.960383095]
[167.0175643,1684.580899,15334.21582,16588.50977,20534.51953,16128.31445,22398.79102,22436.77539,21063.25586,22438.76172,25470.06055,25162.17188,0,14019.23438,null,10,"potential bp",0.93738607]
[93.02412567,1684.215454,14188.13281,18004.14258,22091.625,14590.71973,21592.41992,17540.94922,23117.33789,15033.12305,15081.53027,15952.27637,0,14818.67773,null,10,"centroid artefact",0.859885007]
[150.0446616,1684.696378,14535.45508,14062.74414,13550.45996,13728.37402,17939.6582,21765.40625,15681.75098,19839.9707,15784.58496,15023.3877,0,11332.74805,null,10,"potential bp",0.922999242]
[150.0459279,1684.57909,12039.25586,12668.41992,15684.14453,14570.89258,19733.92188,19055.8418,14273.21582,15153.62109,15522.41504,15392.50781,0,15007.22461,null,10,"potential bp",0.96056118]
[165.0568207,1686.368175,11641.13867,13280.83594,14337.95215,11848.00977,17503.27539,15966.76855,13793.73438,16528.80469,15461.20801,14503.31934,0,14420.95508,null,10,"potential bp",0.945193505]
[192.0744854,1687.063,0,10033.44727,10988.82617,11483.07227,16937.40234,14182.44531,12557.68945,12469.59277,16159.58203,11836.90723,0,9585.044922,"PEPTIDE_180",10,"potential bp",0.930549311]
[296.9755994,1684.093639,9536.060547,10922.21582,12057.69531,12777.93652,16369.92285,13585.02148,11983.92871,16253.42188,13817.66504,15151.98047,0,10966.51074,null,10,"potential bp",0.91287087]
[337.3343469,312.2580899,0,2093012.125,3942609.75,1474939.375,3208242,2720558.5,2127128,8809417,2401641.25,4157869.25,2937.92627,12420.9502,"CONTAMINANTDB_0125",11,"bp",0.977003861,1]
[338.3377752,311.2228973,0,482872.3125,961022.9375,316899.3125,626350.5625,583340.375,451864.125,2077872.875,550436.6875,1009479.188,0,3567.130615,null,11,"336.32+H2",0.970924645]
[674.6673891,311.1058892,0,56170.04297,251560.0938,30047.64648,52597.32813,49576.61719,50517,669598.0625,66192.86719,192923.2188,0,0,null,11,"2-mer",0.88741858]
[309.3029597,312.3471008,0,123153.0391,222745.9375,89774.99219,501634.1563,449932.3438,429687.9688,624639.6875,109179.0781,263267.7813,0,3304.306396,null,11,"311.32-H2",0.977257714]
[618.6055054,312.2248874,0,47153.80078,112109.6172,33954.37109,188329.0781,134159.2188,134716.2813,267245.3438,43145.76953,82911.21094,0,0,null,11,"potential bp",0.962984692]
[619.6091127,311.321167,0,0,50381.79297,0,83085.65625,60793.26953,56831.46484,104528.4922,0,36942.03125,0,0,null,11,"potential bp|C13 isotope #1",0.923843178]
[311.3185924,312.6557037,0,22474.06836,38380.19922,13607.85449,65669.33594,54948.28906,47422.86328,102168.1719,19683.23438,41624.54297,0,1802.70813,null,11,"309.30+H2",0.969952093]
[335.3187631,313.0050015,0,29410.83984,50373.69141,25989.49414,71577.01563,56112.84766,52921.69531,85506.88281,38013.52344,47838.69141,0,0,null,11,"double bond",0.976705975]
[707.5023588,314.5780029,0,37588.18359,31755.80273,29174.58984,56188.61719,47781.91406,32587.79492,77162.28906,61428.58984,40490.70313,0,0,null,11,"potential bp",0.969289588]
[76.09408308,312.3886651,0,19322.60547,31048.73828,14312.24121,16305.86523,16222.9082,11076.37207,71258.28906,15490.37207,35513.39453,0,0,null,11,"fragment?",0.978224677]
[320.3080133,313.0121155,0,14244.03223,26821.25195,10342.6377,24443.33789,14835.93652,12266.26172,64976.80469,18580.77148,29185.125,0,0,null,11,"minus nh3",0.928002231]
[281.2549764,316.589325,0,0,0,0,0,0,0,59150.30469,22322.52148,32581.98633,0,0,null,11,"fragment?",0.975068344]
[281.289833,316.075002,0,0,0,0,0,0,0,54905.68359,22746.08789,33508.77734,0,0,null,11,"fragment?",0.971225768]
[281.2994271,315.6119995,0,0,0,0,0,0,0,41995.45703,16266.96582,22603.39453,0,0,null,11,"fragment?",0.973485841]
[708.5061099,313.7106247,0,20686.52734,15507.79883,0,29102.30273,38040.89063,19032.01953,39677.71484,29393.58984,26150.20508,0,0,null,11,"potential bp|C13 isotope #1",0.927020798]
[336.3217457,313.6767502,0,0,11651.77734,0,0,0,0,24935.21094,11197.25879,12081.14355,0,0,null,11,"338.34-H2",0.951960587]
[281.3185039,314.6313375,0,0,0,0,0,0,0,24355.30273,9300.429688,13754.00195,0,0,null,11,"fragment?",0.962915106]
[281.3375846,315.59434,0,0,0,0,0,0,0,16901.57617,6199.587402,9844.635742,0,0,null,11,"fragment?",0.936160086]
[281.343898,316.0913289,0,0,0,0,0,0,0,15744.65723,7320.300293,9724.970703,0,0,null,11,"fragment?",0.973275345]
[281.3471824,314.6516622,0,0,0,0,0,0,0,12907.6416,5605.405762,8735.419922,0,0,null,11,"fragment?",0.898974995]
[76.20309793,313.228595,0,3389.934814,4407.679688,2377.535889,0,0,0,11163.62402,0,6349.505859,0,0,null,11,"fragment?",0.876644375]
[165.0789102,608.3724532,0,5552466,7336097.5,7782418.5,8520532,6845350.5,7360756,5622346.5,6526864,7248140.5,308043.0938,824414.875,"PHE,  HMDB00159,  HMDB06044,  HMDB01007,  HMDB04992",12,"bp",0.98035667,1]
[119.0734929,608.2257247,0,935704.8125,1143434.25,1159560.875,1576513.375,1171968.5,1361071.75,1030940.938,1232954.375,1348855.625,46776.55469,138396.7656,null,12,"fragment?",0.985356646]
[166.0820131,608.5191817,0,554713.375,721665.3125,781614.6875,844754.125,684873.25,729707.0625,555175.875,660525.375,722636.1875,21750.37891,72221.53125,null,12,"bp|C13 isotope #1",0.987933407]
[120.0767794,609.2113647,0,70450.96875,94924.46875,95102.11719,136440.2969,102058.875,114261.8438,83458.78906,102440.3047,120491.3516,2570.495605,7840.506348,null,12,"fragment?|N15 isotope #1",0.978696658]
[236.1158181,606.6953396,0,47791.97656,57142.78125,80988.10156,72513.17969,51255.23438,72603.33594,49141.27344,53630.01172,75531.03125,0,0,"PEPTIDE_74",12,"potential bp",0.980855961]
[165.0853129,608.4956665,0,43384.24219,51158.67578,66386.46875,64842.8125,53471.92969,56407.875,35176.63281,44746.89844,0,2774.671875,0,null,12,"centroid artefact",0.983086458]
[189.0786949,609.0023987,0,37561.69141,43278.07813,43392.53125,65199.14063,47323.48828,51148.57031,34795.86328,46299.72266,52869.85547,0,3580.61792,"HMDB02302",12,"potential bp",0.980785064]
[165.0839679,610.2293294,0,37985.50391,63210.05469,49452.49609,58932.35938,48822.41797,54564.62891,0,40775.10938,46965.21484,0,4735.728027,null,12,"centroid artefact",0.971765335]
[165.0738189,608.2126668,0,39219.73438,40401.33984,57443.24219,56851.98828,54542.71484,44272.64844,33436.72656,37114.9375,40633.94531,0,0,null,12,"centroid artefact",0.973289095]
[165.0724376,610.2097473,0,43676.1875,56615.45703,53131.84375,56740.49609,53154.70703,50407.33594,32994.45313,0,48087.10938,0,0,null,12,"centroid artefact",0.971936623]
[165.0867271,609.9113363,0,40269.86328,48528.95313,52063.01172,55108.375,47050.40625,51217.125,31948.32227,40140.21484,41819.9375,0,0,null,12,"centroid artefact",0.979627535]
[165.0881545,609.3164978,0,34041.22266,44423.13672,53167.55078,48975.51953,45039.30469,45167.97656,35388.07422,41228.16016,0,0,0,null,12,"centroid artefact",0.974695744]
[165.0896187,609.0540093,0,29649.69336,40703.57813,44126.625,52271.76953,35690.99609,40700.73828,24945.56055,35570.50781,33625.44531,0,0,null,12,"centroid artefact",0.979085925]
[165.0695517,610.0973375,0,35608.60156,44217.61719,45759.19141,51776.88281,42012.41406,46649.83594,24755.32813,34178.23828,0,0,5034.389648,null,12,"167.08-H2",0.975599246]
[165.0681067,609.3172531,0,31726.91016,39490.48047,45104.53906,46083.45313,42664.96875,42174.65625,29171.5332,34164.04297,0,0,0,null,12,"centroid artefact",0.977646533]
[165.0910241,609.6997528,0,30232.92188,38350.37109,39914.98828,44242.90625,38794.69922,39131.125,27411.22266,33795.89063,0,0,0,null,12,"centroid artefact",0.978920449]
[165.0653135,609.2467499,0,25431.5293,37043.05078,34869.8125,38829.58984,31719.87305,36233.94922,20578.10547,0,28391.83398,0,0,"HMDB00897,  HMDB01566,  HMDB06040,  HMDB03282",12,"centroid artefact",0.973778875]
[165.06662,608.5559998,0,28606.66992,36881.42969,38170.04297,36274.26172,33348.73438,36410.75781,22111.4668,29729.10938,0,0,0,null,12,"167.08-H2",0.977820612]
[165.0924861,609.5626628,0,24883.0918,31809.53711,38132.13281,34734.29688,32842.53906,35057.32422,22281.99805,32169.53906,27800.06836,0,0,null,12,"centroid artefact",0.975025501]
[165.0624238,609.7037179,0,20741.71484,37644.95703,32369.62109,30077.47266,26929.06445,33346.15234,0,0,26324.69727,0,0,null,12,"centroid artefact",0.974584592]
[165.0938956,609.6974945,0,22277.94727,36321.83984,34962.5625,35048.67578,28454.55078,33969.14844,20142.27539,28750.16797,0,0,0,null,12,"centroid artefact",0.974289771]
[165.0968529,609.9222935,0,20793.92188,33657.58984,29596.61523,28811.10352,25882.02344,32540.02734,0,0,21608.12891,0,0,null,12,"centroid artefact",0.968570359]
[165.0638711,609.2437515,0,24469.64063,30764.92773,33020.23047,31091.57813,30093.54297,31607.28516,21999.9375,0,26107.98438,0,0,null,12,"centroid artefact",0.97728124]
[165.0954597,609.0557164,0,21551.57031,26964.75391,31790.86523,32912.46094,27813.72852,28124.21094,0,0,23173.60156,0,0,null,12,"centroid artefact",0.965434613]
[165.0609906,610.9526706,0,20894.85547,23635.31445,30270.96094,31024.03516,23698.81445,24518.67383,18159.86914,19598.25977,8360.615234,0,0,null,12,"centroid artefact",0.971163769]
[165.0595595,610.3897552,0,20810.96875,26243.58594,24294.73047,23624.44141,22604.9707,29033.14453,14983.125,0,20177.68945,0,0,null,12,"centroid artefact",0.974894692]
[165.0580528,610.6462402,0,17825.8457,23510.46484,23859.83789,28732.96289,24073.08398,23697.80859,14337.50391,18227.11133,0,0,0,null,12,"centroid artefact",0.975368703]
[148.0522631,608.5638062,0,17262.02148,18939.96875,21181.59375,28250.76367,20579.83008,27737.58594,17226.08789,24819.44727,23543.79102,0,1946.17334,"HMDB00930,  HMDB00567",12,"minus nh3",0.972785605]
[165.0566979,609.9317191,0,17909.32422,19931.06055,28143.69141,22894.99219,21903.41992,24485.29883,0,0,19140.89453,0,0,null,12,"centroid artefact",0.946723988]
[167.0826971,609.5666707,0,15864.67871,20125.94727,21126.67188,27127.16602,19185.92969,21813.27148,15360.35645,19530.51563,22945.2832,0,0,null,12,"165.07+H2",0.973260369]
[165.1025419,610.0890045,0,16669.99414,17099.80469,26949.57813,24852.61133,23705.29492,24337.03711,15816.03418,16789.41211,0,0,0,null,12,"centroid artefact",0.941568807]
[165.055223,608.9430008,0,18169.15625,23653.03711,22658.22266,26487.75977,21723.4668,22342.38086,13136.29883,8843.990234,0,0,0,null,12,"centroid artefact",0.962143298]
[165.0538161,608.4847488,0,17065.80078,16241.74219,22059.58594,24436.68359,20075.63672,26473.27148,0,21844.82227,19626.87109,0,0,null,12,"centroid artefact",0.968255076]
[165.1010999,610.2719955,0,19449.58008,25278.33594,25532.125,25942.75195,20389.04297,23900.69336,14524.94043,19949.78906,0,0,0,null,12,"centroid artefact",0.950458606]
[165.0996991,608.4967499,0,19315.56055,21189.5293,25374.15625,24264.92969,19773.32031,23089.9043,0,18687.99805,18939.14648,0,0,null,12,"centroid artefact",0.968593043]
[130.0417783,610.0799967,0,13618.14453,17303.08984,17922.41602,25365.50195,18175.52734,21731.94727,15290.48242,19121.76953,19931.58984,0,0,null,12,"fragment?",0.968015509]
[167.0849438,609.3281982,0,17021.73047,22679.07227,19655.92383,24177.5332,17583.12109,19965.69336,15803.17676,18555.25586,21282.86133,0,2245.7229,null,12,"165.07+H2",0.961296143]
[165.1040368,609.0480042,0,17561.25977,20774.98828,20334.92188,23589.35742,22161.75586,22489.3125,16416.71289,0,22463.52734,0,0,null,12,"centroid artefact",0.965603449]
[317.1584551,608.2133314,0,13558.24219,15908.14355,19822.43164,23060.90625,16968.64648,18384.63672,11831.17285,14195.3916,15557.9375,0,0,"PEPTIDE_779,  PEPTIDE_297",12,"potential bp",0.97290012]
[165.1068805,609.0652466,0,12456.83008,16705.04297,16731.09961,21864.15625,16802.45117,17828.81836,11555.32324,0,18227.87109,0,0,null,12,"centroid artefact",0.96914889]
[165.1097303,609.5639988,0,11698.71484,14848.5,17209.69531,19137.42383,15886.55762,16460.14844,10183.52051,12434.1582,14135.57715,0,0,null,12,"centroid artefact",0.96686914]
[166.075552,609.059333,0,11864.04395,15180.71582,17596.69922,19044.01758,15102.30176,16974.81445,12657.38574,14044.32129,16510.66992,0,0,null,12,"bp|N15 isotope #1",0.959599735]
[165.0495036,609.0532532,0,12763.51172,16392.8457,19000.76953,17913.84375,14724.4668,18433.21875,0,12415.43945,15552.76953,0,0,null,12,"centroid artefact",0.965218233]
[165.0509197,610.2705002,0,13160.2041,16261.50293,17598.92969,17391.37305,17390.13672,17879.86719,11023.52441,13642.4375,0,0,0,null,12,"centroid artefact",0.966710865]
[165.0466434,608.4855042,0,12356.77734,14073.82617,16513.89063,17099.10938,14670.06445,15579.19629,0,9893.599609,13553.68164,0,0,"L-METHIONINE_SULFOXIDE,  HMDB02005",12,"centroid artefact",0.966047435]
[165.1125714,609.7057495,0,9646.004883,12972.72852,15990.41309,15817.2002,12998.32422,14354.875,8925.206055,10994.52637,0,0,0,null,12,"centroid artefact",0.976082499]
[165.1111962,609.0539932,0,11231.83105,15740.67969,15980.81641,15946.29492,15155.4375,13883.58203,0,12959.9209,11307.02344,0,0,null,12,"centroid artefact",0.966029707]
[409.1847738,607.8760037,0,9920.541016,12466.35352,14721.45898,14476.44922,9727.367188,10955.69727,8522.366211,12051.65332,15595.53125,0,0,"PEPTIDE_322,  CONTAMINANTDB_0153",12,"potential bp",0.955823702]
[165.0451965,609.6284943,0,11613.50098,13981.74316,15342.24414,14039.22363,12794.45215,14592.17773,0,10773.77344,11459.91895,0,0,"L-METHIONINE_SULFOXIDE,  HMDB02005",12,"centroid artefact",0.958081205]
[119.0765833,609.1654227,0,5852.386719,9090.487305,7045.67334,13729.97168,0,9386.638672,0,9394.393555,10013.92871,0,0,null,12,"fragment?",0.940272547]
[301.1172385,607.0340034,0,7487.141113,9506.146484,13312.74512,11569.32422,9254.390625,11186.31445,9509.793945,10403.07031,11671.53809,0,0,null,12,"potential bp",0.969566238]
[119.0695028,610.4253269,0,7045.38916,7150.020508,8133.394531,13112.59082,6987.229492,8121.063477,7486.095703,7732.602051,10846.97559,0,0,null,12,"fragment?",0.970123726]
[119.0774368,608.9542465,0,6479.76416,7868.874512,7697.087402,13031.25781,0,10048.89453,8094.431641,9766.813477,10433.79492,0,0,null,12,"fragment?",0.96298981]
[165.1212143,609.3929977,0,8533.620117,10444.8584,0,12773.36914,10335.10938,10821.35547,7516.15625,9720.553711,8517.344727,0,0,null,12,"centroid artefact",0.970236284]
[119.0782959,609.9164963,0,6481.747559,7069.413086,10698.99609,12353.02246,0,8718.21582,7313.773926,8441.37793,9728.847656,0,0,null,12,"fragment?",0.972393529]
[119.0703644,609.2306654,0,6147.069336,7592.734375,6860.914551,10921.31738,7189.774414,7908.790039,7014.312988,7717.855957,8029.465332,0,0,null,12,"fragment?",0.930141663]
[119.0791886,610.1595001,0,5574.727051,6532.194824,0,9909.835938,6120.755859,8504.876953,7691.343262,8590.663086,8502.037109,0,0,null,12,"fragment?",0.970166928]
[165.1312118,609.3284912,0,6276.864258,8030.375488,9680.074219,9812.068359,0,8450.018555,6484.254395,6777.99707,7815.563965,0,0,null,12,"centroid artefact",0.960420848]
[119.0677503,610.2862473,0,4915.601074,6209.859375,6026.267578,9779.416992,0,7596.220703,5824.330566,6963.256348,9084.37207,0,0,null,12,"fragment?",0.966476018]
[310.1017055,606.6999986,0,5092.930176,7420.496582,7290.172852,8636.87793,6795.599609,6891.741211,8251.052734,6362.974609,9450.498047,0,0,null,12,"potential bp",0.94959606]
[119.0659879,608.5088675,0,3998.10376,5628.770996,4659.543945,7218.144043,0,6319.850098,0,4483.548828,6821.02002,0,0,null,12,"fragment?",0.947809381]
[102.0469076,608.3813409,0,4030.501953,5497.000488,5538.727051,6725.538574,5671.579102,5909.165039,4180.488281,5751.548828,6075.533203,0,0,null,12,"fragment?",0.95613913]
[171.0683452,611.3655014,0,3735.294922,5761.162109,5405.39502,6157.168457,4680.868164,0,4910.991211,4438.040039,6505.095215,0,0,null,12,"potential bp",0.952012593]
[119.064205,609.0270081,0,3751.345459,4733.108398,0,6241.786133,3715.032471,5057.570801,4068.777832,4970.5625,5669.185547,0,0,null,12,"fragment?",0.88908644]
[143.0733625,607.3507462,0,3050.350342,3345.233643,4435.491699,5846.546875,3488.048828,4371.47998,0,4171.314941,4261.623535,0,0,null,12,"fragment?",0.931168387]
[106.0418339,610.4120009,0,3970.574707,4049.780273,3974.080566,5691.525879,4126.353516,5028.893066,3592.712402,4055.385254,5822.892578,0,0,"HMDB06115",12,"fragment?",0.952226962]
[117.0789305,746.6519997,0,5477433.5,6140829.5,6907951.5,8495292,6912150,6601276,5439615,6157842.5,6942170,72849.94531,242790.5625,"HMDB00883,  HMDB00043,  HMDB01382,  LMFA01100040,  LMFA01100041,  LMFA01100022,  LMFA01100023,  LMFA01100021,  HMDB03355,  HMDB02141,  VAL,  BETAINE",13,"bp",0.984250465,1]
[181.0738185,746.1786011,0,2510409,3079146.25,3396984.5,3968149.5,3139183.75,3243330.25,2676682.5,2912891.75,3500385,0,20480.96875,"HMDB00158,  HMDB06050,  HMDB03831,  TYR,  HMDB01119,  HMDB02184",13,"potential bp",0.98670719]
[118.0821888,746.4839977,0,313975.0625,351133.3438,378907.9375,468451.375,391303.875,366300.6875,302144.7813,344053.375,391509.75,2498.812256,9334.21875,null,13,"bp|C13 isotope #1",0.987167402]
[164.0472691,745.8624023,0,272028.4688,343152.6563,350788.9688,458333.375,352685.9688,433554.4375,325397.375,363214.5938,438676.4375,0,1730.321045,"PHENYLPYRUVATE,  COUMARATE,  HMDB00205,  HMDB02641,  HMDB01713,  HMDB12225,  HMDB02035,  LMFA01030721,  LMFA01030722",13,"potential bp",0.985913035]
[182.0770595,746.0313314,0,244487.625,307289.875,318763.0313,379020.6875,297437.7813,311548.4688,253623.8438,293323.4688,338178.6875,0,0,null,13,"potential bp|N15 isotope #1",0.98544758]
[212.115932,750.8039958,0,184401.375,226383.3906,245682.3906,192207.7344,157730.4844,186226.2031,159553.4219,174498.4375,205922.6406,0,0,"HMDB11180,  PEPTIDE_175",13,"potential bp",0.9918627]
[135.0683394,745.2039998,0,133226.8281,168200.3594,171882.8125,235671.7031,170362.0625,209595.8594,153072.5781,174084.7031,204071.0625,0,0,"HMDB10715,  HMDB01250",13,"potential bp",0.983985899]
[117.0853841,747.5400024,0,32792.10938,36192.98828,42727.03516,76290.82031,44513.25781,40952.89844,28821.73242,30370.97266,35716.49219,0,1265.495239,null,13,"centroid artefact",0.98285009]
[117.0750879,746.6135986,0,42290.35156,44004.1875,54814.51563,62058.69141,51592.25391,57417.03516,37978.54297,47735.89453,48519.89844,0,1459.849854,null,13,"centroid artefact",0.984226668]
[117.0759349,748.7345947,0,37078.73047,43124.33594,53469.79688,58141.44922,48457.13672,47671.45313,43519.20703,38072.29688,48465.51953,0,1659.515625,null,13,"centroid artefact",0.965810356]
[117.0828099,747.991803,0,41519.43359,50458.97266,52516.80078,54407.36328,55370.77344,50977.28125,39745.23828,41986.58203,45964.16016,0,2000.526001,null,13,"centroid artefact",0.974267494]
[117.0742223,746.7522034,0,37768.28125,43064.65234,42919.17188,50248.4375,48735.83203,45636.34766,34646.86719,42272.00781,46087.14844,0,1266.227173,null,13,"centroid artefact",0.980966432]
[279.1216349,745.6986694,0,22335.50781,32836.84375,35451.92578,48120.64453,28325.82813,31984.46484,28529.31641,32029.15039,37947.48047,0,0,"PEPTIDE_749,  PEPTIDE_75",13,"potential bp",0.985186965]
[117.072516,747.1779921,0,29082.2832,36507.90234,36499.33984,36411.24609,44096.11328,36524.29297,28812.73438,33716.08594,38719.29297,0,0,null,13,"centroid artefact",0.980676502]
[117.0443827,747.9442596,0,24948.31445,35683.44531,30851.26758,38876.17578,31981.77148,26855.64063,24641.21094,28154.00977,0,0,0,null,13,"centroid artefact",0.9514793]
[117.0871255,747.9886678,0,26002.27539,29897.83203,35445.07031,16186.81641,34235.46094,33946.88281,27812.22852,27978.9707,31590.40625,0,0,null,13,"centroid artefact",0.98359448]
[117.0707944,747.3426649,0,24757.83594,30077.6582,32779.59766,34261.05859,32124.85938,28295.24023,23147.49414,28549.48633,29327.82813,0,0,null,13,"centroid artefact",0.982329131]
[117.0879896,746.8520033,0,24007.7168,31329.54102,32714.70898,30944.88867,31031.02734,31287.21484,20446.1582,26156.44531,26403.20508,0,0,null,13,"centroid artefact",0.97372545]
[117.0888422,746.7652435,0,20956.00586,26969.29492,32528.64258,30703.78711,28802.62695,29888.55078,21470.29102,0,23839.67969,0,0,null,13,"centroid artefact",0.977569566]
[117.069933,747.4953274,0,22223.19141,26661.61719,32102.43164,17161.99219,31491.98242,31539.08203,25943.4375,25792.10156,28935.64648,0,0,null,13,"centroid artefact",0.981970907]
[117.0690734,746.6946682,0,23768.82227,31985.79688,29540.11719,27037.68359,27365.20117,28678.55078,21716.00195,27617.16602,25766.29688,0,0,null,13,"119.08-H2",0.958730639]
[117.0905813,747.1799995,0,17548.04102,22047.13281,23235.90625,30665.01172,30974.14648,24560.98242,17581.58203,20008.60352,25820.07617,0,0,null,13,"centroid artefact",0.96229699]
[119.0829535,746.5126614,0,20223.14844,20844.7793,22447.78711,30431.91016,22247.77539,20497.57422,15303.44727,19067.45117,20790.85352,0,0,null,13,"potential bp|N15 isotope #1",0.986704538]
[117.0682,747.3127518,0,18134.74023,23548.13867,24035.79883,26975.13672,29854.5,25689.72461,18535.15625,0,24225.29492,0,0,null,13,"centroid artefact",0.951555393]
[165.0504764,746.1913452,0,18299.93164,23410.74609,23839.60547,29277.17969,23697.76172,27881.7207,22256.04102,24654.23633,28081.30078,0,0,null,13,"potential bp|C13 isotope #1",0.973875673]
[236.127011,748.8666077,0,20586.06641,24241.10742,27289.43164,28334.76172,20345.05273,26113.46289,19603.25586,21791.64844,25304.07813,0,1573.621216,null,13,"potential bp",0.972972841]
[181.0812604,745.0882568,0,19452.33203,24141.44141,23476.0918,28108.60547,24878.24609,24954.39648,15347.56738,0,12474.30566,0,0,null,13,"potential bp",0.975180119]
[181.0796967,744.3435059,0,18149.35938,25259.16016,26421.60547,27904.01367,26491.91211,23532.73242,16337.54102,0,20066.68359,0,0,null,13,"potential bp",0.966395615]
[181.0664637,745.3619995,0,18650.50977,21291.19336,26884.20898,27886.22852,24020.32813,25779.87891,16484.47461,19827.95898,19533.91406,0,0,null,13,"potential bp",0.978572714]
[186.1001267,748.1586643,0,22403.71289,26433.72852,27738.35352,25340.29883,19506.73438,23789.32617,20125.625,20703.29492,23389.31641,0,0,"PEPTIDE_130",13,"potential bp",0.975924199]
[117.0939899,746.9407578,0,17228.65234,19042.69531,21721.40234,25410.12891,26588.4668,18636.95898,13211.41895,0,22055.18164,0,0,null,13,"centroid artefact",0.952297757]
[117.0664864,746.8399929,0,16439.57617,22097.35156,21342.79688,25071.53125,26290.70703,23970.16602,16039.37402,16782.04297,22685.8457,0,0,null,13,"centroid artefact",0.971270603]
[117.0948343,745.2026706,0,16214.08203,16398.69727,17810.36523,25531.12305,22897.12891,20572.68164,16468.29102,18704.87891,19878.53516,0,0,null,13,"centroid artefact",0.973927155]
[181.0828272,745.4827423,0,16570.83594,21696.94141,24811.06836,25342.16016,22221.41211,22580.0957,0,19226.77148,18742.98633,0,0,null,13,"potential bp",0.97422377]
[117.0673492,748.3186646,0,19224.90234,21647.97852,25165.29102,23173.74219,25298.9043,22248.82031,18636.11719,21305.58789,22489.51758,0,0,null,13,"119.08-H2",0.972403641]
[176.094757,751.1286689,0,15906.52734,23141.39648,23551.32813,20697.03906,21353.19922,19268.99414,19098.17773,22666.9043,24792.22266,0,0,"HMDB00259,  HMDB01046",13,"potential bp",0.979131015]
[181.087808,743.9752502,0,12234.73828,17001.83008,19195.24609,18327.16797,16191.73242,16702.8418,10773.10352,0,23718.92578,0,0,null,13,"potential bp",0.956212231]
[181.064863,745.8660075,0,17504.2832,21039.92773,22040.125,22949.50781,21234.40234,22412.83789,14085.99023,14973.24707,17348.26953,0,0,null,13,"potential bp",0.978356095]
[117.0647586,746.0173408,0,14495.47754,18509.71484,20462.17969,22716.04688,21214.29688,19440.90039,15414.80273,18556.83789,18915.5625,0,0,null,13,"centroid artefact",0.961064004]
[117.062194,746.3370056,0,11563.80664,0,15568.47266,22586.88867,16845.20703,15344.18164,13407.56152,15950.94922,17919.66211,0,0,null,13,"centroid artefact",0.963555453]
[181.0632088,745.6926609,0,16362.59375,19584.68359,22480.9043,21191.74414,20453.16016,20265.42969,13258.04395,14866.36621,14673.38477,0,0,null,13,"potential bp",0.981144111]
[181.0861284,746.2095032,0,14964.96484,16708.09766,21997.51758,20480.76563,19085.57422,19377.25391,0,14279.8291,21375.72656,0,0,null,13,"potential bp",0.976798402]
[118.0757275,747.3353339,0,12746.92285,15998.93066,17902,19925.11523,17238.24414,17959.37305,14883.88672,14535.66406,18244.89648,0,0,null,13,"bp|N15 isotope #1",0.971631752]
[213.1190628,749.6559991,0,13140.76953,16801.79297,18732.72852,14666.97656,13674.50195,12649.55371,12015.67969,13661.7959,14758.96875,0,0,null,13,"potential bp|C13 isotope #1",0.979859583]
[166.0851135,745.95,0,12385.64063,13403.70801,14621.95313,18364.03711,11978.96094,10465.77734,7654.791016,8203.287109,8863.351563,0,10468.49609,null,13,"potential bp",0.973661194]
[181.0615419,746.1862488,0,14307.5332,17977.00391,18067.11328,18118.18164,18122.29297,17648.46289,11727.91504,0,8341.067383,0,0,null,13,"183.08-H2",0.97464907]
[116.9752319,745.6755066,0,11215.1377,13873.9375,14921.42969,16044.98633,10705.85352,12879.91406,0,9358.793945,17889.76172,0,0,null,13,"fragment?",0.973874614]
[117.1827196,747.6209946,0,14711.68359,0,17548.18945,15150.97949,14002.27148,15515.52734,8822.179688,12402.6875,15317.63086,0,0,null,13,"potential bp",0.959839244]
[181.0582607,745.8360062,0,11375.02637,14733.30078,16514.11523,16172.74805,14259.41211,14964.08789,9481.267578,0,11662.47852,0,0,null,13,"potential bp",0.944205068]
[117.0613301,748.0093316,0,14411.87305,13642.13086,14660.30859,13970.45996,14146.0791,16509.375,10244.45898,14090.24414,15843.36719,0,0,null,13,"centroid artefact",0.979593039]
[181.0566064,744.9090042,0,9787.791992,13171.34668,15247.4375,16451.39063,15279.70508,13861.53711,10360.36621,0,11793.83008,0,0,null,13,"potential bp",0.975080814]
[117.0578734,746.0326674,0,9863.798828,12016.24121,14145.21484,16416.24805,12894.69629,12830.52539,11058.13965,11917.55566,13657.58496,0,0,"HMDB00738",13,"centroid artefact",0.978287637]
[122.0365113,745.1986694,0,8763.34375,12486.9043,12977.37012,16236.28809,13265.57227,16026.81348,10991.01465,11410.45898,16384.17188,0,0,"HMDB11718,  HMDB01870",13,"potential bp",0.96355099]
[183.0776405,745.3646715,0,9744.505859,9604.296875,12464.35254,15007.9248,13945.31836,16173.1377,9994.484375,11781.93164,12141.53223,0,0,null,13,"potential bp|N15 isotope #2",0.974756123]
[117.0604633,746.0119968,0,11592.82715,16004.625,14355.77832,16154.96875,15737.45508,13959.28223,11564.74023,12632.5957,15997.24512,0,0,null,13,"centroid artefact",0.966368264]
[181.0926858,745.3860038,0,9407.623047,13304.99902,12674.46973,15580.375,11634.36523,13592.43555,0,0,10406.56348,0,0,null,13,"potential bp",0.957477164]
[117.0983204,745.8580051,0,9949.975586,13195.39551,13938.06934,11973.23242,15355.52051,13530.75098,10593.56641,12098.6875,12978.05859,0,0,null,13,"centroid artefact",0.976266682]
[117.0596164,746.8519965,0,12313.38477,12833.43457,15271.49121,14344.90625,12278.00977,14650.1416,10266.85449,13093.73047,13278.99219,0,0,null,13,"centroid artefact",0.982185364]
[117.058752,746.6347427,0,0,13026.6709,11941.70801,13724.71387,14981.80664,14443.25781,10271.51367,11961.9375,13199.32227,0,0,null,13,"centroid artefact",0.973525697]
[181.094354,744.9255066,0,9782.499023,12720.38184,14246.22559,12779.89844,13176.48145,12386.29004,0,10850.97559,10156.95898,0,0,null,13,"acetonitrile+sodium",0.969364706]
[265.025887,745.2033285,0,11963.44629,12997.13672,13761.3877,14201.95605,9804.118164,12454.6709,12432.07617,12940.65723,13078.29199,0,0,null,13,"potential bp",0.973668922]
[118.0850323,748.4879964,0,10586.34766,11314.44531,14036.30957,10396.7959,7363.876953,10484.62695,6501.263672,6037.931641,6847.273438,0,0,null,13,"potential bp",0.962153929]
[136.071577,745.1980116,0,8571.320313,10659.32227,9768.541992,13610.3291,10586.35449,11534.18066,9504.323242,10012.23926,12636.9834,0,0,null,13,"potential bp|C13 isotope #1",0.9666011]
[146.0364858,745.527337,0,5469.786133,7344.083008,8055.705566,12726.59277,9156.297852,11425.05371,7893.296875,8284.577148,10974.94629,0,0,"HMDB02359,  HMDB01218",13,"potential bp",0.966896636]
[181.0516467,745.7175064,0,8750.115234,10355.17188,12127.29297,10436.35156,11345.2334,10607.93359,7365.466309,7792.260742,0,0,0,null,13,"potential bp",0.949792235]
[117.1043223,747.991333,0,7923.070313,10582.06543,10548.33008,10984.81445,12010.69238,10914.8252,7331.89502,8781.288086,9210.457031,0,0,null,13,"centroid artefact",0.980700986]
[117.052728,748.1633301,0,7344.733887,10494.13184,10040.92871,10848.42871,11982.80273,10286.70996,7299.060059,9234.145508,9865.594727,0,0,null,13,"centroid artefact",0.977916828]
[140.0583631,750.1433377,0,8811.186523,9220.921875,11733.92578,8725.742188,8571.755859,8347.670898,6940.210449,7138.619141,8225.804688,0,0,"HMDB02820,  HMDB02271,  HMDB02144,  HMDB04988",13,"potential bp",0.966984293]
[117.0535895,746.152504,0,8796.355469,0,10991.18555,11428.05859,10204.97168,9603.015625,8145.43457,8275.630859,10670.05273,0,0,"HMDB00128",13,"centroid artefact",0.97665277]
[181.1026656,745.8068586,0,8163.091309,8562.649414,9347.473633,11377.14551,10717.7959,9616.804688,0,0,8910.600586,0,0,null,13,"potential bp",0.943606422]
[117.051862,747.3479953,0,8427.612305,9475.040039,8731.222656,11221.625,8838.558594,9986.117188,7452.147949,7876.850586,10678.89258,0,0,null,13,"centroid artefact",0.982552782]
[181.0976965,745.5140042,0,8117.813477,10201.51758,10676.2793,10582.07617,10807.31055,10521.64355,4694.664063,9770.198242,8795.126953,0,0,null,13,"potential bp",0.879457344]
[181.0483391,744.7122977,0,8212.65918,0,10302.83008,10118.49023,8877.233398,10660.8916,0,8769.347656,8662.399414,0,0,null,13,"potential bp",0.93805377]
[181.1009762,743.9091448,0,6885.975586,8936.575195,9872.776367,10385.54883,9194.535156,9879.75,0,0,7659.911621,0,0,null,13,"potential bp",0.938228337]
[117.0510234,747.5005755,0,0,0,10092.11816,9104.217773,10160.45508,9670.664063,7271.782715,7953.830078,8587.711914,0,0,null,13,"centroid artefact",0.979261934]
[117.0501554,747.0067444,0,0,8848.216797,8971.294922,10141.64941,9065.269531,9551.433594,7154.947754,8353.535156,9304,0,0,null,13,"centroid artefact",0.979500761]
[117.0492966,747.4928414,0,0,0,7955.779297,8724.200195,8468.050781,8620.780273,6865.674805,7645.694336,9949.689453,0,0,null,13,"centroid artefact",0.975290764]
[301.1035568,746.8413357,0,6860.585449,9807.902344,9215.94043,8755.404297,7352.206543,8857.975586,5646.084473,8180.481934,9248.074219,0,0,null,13,"potential bp",0.963819506]
[225.0373081,745.3646715,0,6835.386719,7837.352539,9629.324219,6272.100098,6240.260742,6630.059082,5389.909668,5844.864746,8561.025391,0,0,null,13,"potential bp",0.962840866]
[117.0484363,746.6571481,0,0,0,9423.189453,9433.658203,9078.245117,9568.384766,6673.177246,7164.668945,8261.238281,0,0,null,13,"centroid artefact",0.978229159]
[117.0467068,747.933754,0,0,7869.983887,8552.318359,9527.828125,7951.530273,8077.085938,6465.996094,7147.571289,7941.571289,0,0,null,13,"centroid artefact",0.976998275]
[117.0475836,747.0745675,0,0,0,8473.364258,8258.806641,8467.458984,8880.708984,6276.813477,7603.998047,9433.635742,0,0,null,13,"centroid artefact",0.981521659]
[119.0849831,747.6719903,0,4299.246582,8132.596191,6560.912109,8553.214844,6303.069824,6229.226563,4531.458496,5177.955566,6015.51709,0,0,null,13,"117.07+H2",0.971081442]
[117.0424123,747.0082474,0,0,7194.836426,7375.379395,7912.950195,7515.696777,8165.85498,5300.455566,7556.013672,7145.484863,0,0,"LMFA01060172,  HMDB00532,  HMDB12249,  HMDB06454,  AMINO-OXOBUT",13,"centroid artefact",0.966042934]
[117.0415484,747.063433,0,0,0,7008.612305,7901.919922,7625.527832,7088.935547,5681.442383,5934.649414,7048.678223,0,0,null,13,"centroid artefact",0.978043505]
[117.0389619,748.5727539,0,3302.435059,0,6855.044922,7215.619629,7355.850586,6577.47998,5222.749023,6119.338867,6581.825684,0,0,null,13,"centroid artefact",0.971456176]
[117.0381208,746.8568551,0,0,0,6788.997559,7341.688477,6604.683105,6783.108887,4770.90332,5912.628906,6514.739746,0,0,null,13,"centroid artefact",0.970106239]
[117.03552,748.7467499,0,3168.416016,0,7337.594238,6461.020508,6651.964355,6627.074707,5046.940918,6072.538574,5911.90332,0,0,null,13,"centroid artefact",0.9729496]
[117.0406963,748.1297084,0,0,0,7019.949707,7118.068359,6655.983398,7283.128906,5163.320801,6265.369141,6505.473145,0,0,null,13,"centroid artefact",0.977350171]
[118.0418165,744.8740031,0,4752.691895,4445.658691,6152.568848,6682.984375,3835.480957,5742.437012,3910.019287,4434.65625,7018.55127,0,0,null,13,"potential bp",0.943558818]
[117.0363968,746.6468593,0,0,0,6155.695313,6984.384277,6000.496582,5964.124512,4771.58252,5244.681641,6542.52832,0,0,null,13,"centroid artefact",0.981508036]
[117.0372475,746.6562762,0,0,0,5939.509766,6585.466309,6893.980957,5746.397461,5151.669922,5364.664063,6029.57959,0,0,null,13,"centroid artefact",0.971031191]
[117.0312337,747.7071359,0,0,0,5515.751953,6849.067871,5479.862305,4961.272461,4190.282227,5402.22168,5084.123535,0,0,null,13,"centroid artefact",0.972770213]
[242.0576041,748.1546631,0,5106.494141,5488.736816,6650.450195,6532.858887,5861.355957,5776.660645,5398.693359,4318.112793,6278.762207,0,0,null,13,"potential bp",0.944388631]
[117.0295071,747.0712585,0,4537.763672,0,5208.370117,6293.910645,5371.45752,5263.918945,4160.088379,5400.383789,5216.017578,0,0,null,13,"centroid artefact",0.977056696]
[117.0320953,747.48686,0,0,0,6078.139648,6283.20166,6086.129395,5614.633789,4096.475098,5121.740723,5477.854492,0,0,null,13,"centroid artefact",0.961313209]
[117.0329453,746.8679984,0,0,0,4926.208984,6051.352051,6063.38623,5720.94873,5318.57666,5265.912109,5876.998047,0,0,null,13,"centroid artefact",0.976648331]
[117.0346728,747.9188494,0,0,0,5561.94043,6046.966797,5951.989258,6027.214355,5022.938965,5025.013672,5616.054688,0,0,null,13,"centroid artefact",0.966879318]
[117.0303652,748.3694992,0,3996.654297,0,5400.699219,6021.826172,5511.48584,5525.48291,4030.37915,5145.976563,5365.076172,0,0,null,13,"centroid artefact",0.974075018]
[81.728563,743.1673448,0,4489.301758,5481.248047,5968.476074,6014.722656,4795.844238,5009.303223,4857.746094,5624.508301,5774.364258,0,0,null,13,"fragment?",0.977092314]
[368.2057414,746.1839981,0,4165.750977,4277.109863,5145.345215,5808.928223,5489.100098,5148.318848,3331.05542,0,5910.312988,0,0,null,13,"potential bp",0.932888959]
[117.0286548,746.8671352,0,0,0,5144.595215,5652.009277,5543.958984,5070.324707,4449.918945,4321.044434,5139.799805,0,0,null,13,"centroid artefact",0.969378027]
[117.0234913,747.9179862,0,0,0,4946.111816,5141.834473,5381.108887,4073.624268,3944.956055,4406.365234,4879.162109,0,0,null,13,"centroid artefact",0.974567211]
[117.0252122,746.7089996,0,4490.73291,0,5049.939453,5182.608887,5284.953125,4469.177734,4060.5,4502.441895,4620.540039,0,0,"HMDB02287",13,"centroid artefact",0.954329331]
[117.0243441,746.5380096,0,3574.854492,0,4220.145996,4798.161621,4528.725098,5093.074219,3773.118652,4195.34375,5053.001953,0,0,"HMDB02287",13,"centroid artefact",0.976453804]
[115.0632799,846.7909213,0,7464660,7604770.5,6880404.5,5675140,5598140,4820491,6670619.5,6968945,6479623,92932.44531,499255.9063,"HMDB00162,  PRO,  HMDB03411",14,"bp",0.98343081,1]
[116.0664471,846.2586121,0,417679.2188,422999.1563,398199.4063,327321.9375,319414.75,264681.4688,380587.2188,389948.0625,369131.7188,0,25020.10938,null,14,"bp|C13 isotope #1",0.982498931]
[365.1013907,850.0693359,0,85729.09375,119730.3047,119701.9844,147315.8906,111325.0938,133548.0625,127598.2109,128827.2344,164150.3594,0,0,null,14,"potential bp",0.986303052]
[380.0718796,850.8506673,0,56435.98828,81315.59375,75047.10156,107959.2109,79644.46094,94051.01563,90025.38281,90356.55469,111220.0625,0,0,null,14,"potential bp",0.976629229]
[115.060402,844.3646579,0,46838.34375,60687.94141,60744.49609,0,42361.55469,38474.69141,45637.77734,38561.53906,39308.32422,0,4481.474609,null,14,"centroid artefact",0.87401906]
[115.0696126,845.6195984,0,40856.01563,36885.63281,40081.13672,32407.18945,35054.78516,27893.7832,29354.96484,57566.09766,31985.35742,0,2535.125488,null,14,"centroid artefact",0.968201284]
[115.0679295,844.3235962,0,51132.80859,45515.97266,47906.85938,42755.95703,41059.60938,35688.04688,40427.23047,40666.98828,41120.26172,0,3782.848145,null,14,"centroid artefact",0.986278683]
[115.0553964,844.9962097,0,41643.74609,32732.10156,32578.13281,22593.32617,25588.91016,22477.60156,27704.20313,50648.29688,25458.42969,0,2171.15918,null,14,"centroid artefact",0.967198106]
[115.0587161,845.8820055,0,49505.58594,50629.39844,48470.26953,34120.62109,39222.38672,32704.0293,39441.08203,0,45916.69141,0,3127.624268,null,14,"centroid artefact",0.983605396]
[115.0687685,845.9173448,0,42658.49219,49933.27344,47037.07422,34313.43359,34684.61719,32595.68359,37758.81641,0,34204.53516,0,3258.833252,null,14,"centroid artefact",0.9737549]
[156.0896569,845.4040053,0,44391.67578,48936.85156,39144.01953,26839.71094,28684.2207,25197.89844,29761.68359,30446.96875,40125.41797,0,0,null,14,"2M+ACN+H",0.967560899]
[378.1136296,848.8273383,0,22279.53711,29423.55078,31316.13477,32796.26563,28158.29102,34050.48828,31132.92383,32832.63672,44319.61719,0,0,null,14,"potential bp",0.978151398]
[115.057044,844.4766642,0,43663.77344,44223.64453,40222.21484,30751.46094,31836.26367,28144.44727,32849.65234,0,29341.02539,0,2661.153076,null,14,"centroid artefact",0.965155839]
[115.0578656,845.5890015,0,43862.82813,41441.98828,44201.55859,30838.61133,38097.84375,32838.71484,37129.20703,38310.04297,39370.20703,0,3259.34668,null,14,"centroid artefact",0.979776319]
[115.0704158,845.8583984,0,43221.07813,37396.76172,37384.12109,28216.48242,30988.98828,23882.67578,29392.87305,30252.69336,27833.72852,0,2528.851074,null,14,"centroid artefact",0.97671837]
[115.072125,845.1708008,0,34311.82031,32630.69727,30089.47656,21864.39258,25463.16211,22677.68164,30007.44922,42943.85547,28016.48828,0,2381.662598,null,14,"centroid artefact",0.954474304]
[115.0503673,846.1646661,0,24046.20508,26090.20313,20211.71094,26758.55859,21594.98633,15303.60352,14847.78809,34271.8125,18386.33008,0,0,null,14,"centroid artefact",0.978414676]
[115.0763008,846.3693373,0,20574.98242,28340.05664,26687.26563,19781.20313,18264.53906,16666.99023,21010.67188,34227.625,0,0,1731.123291,null,14,"centroid artefact",0.956100347]
[115.0536722,845.0261963,0,31154.14063,33357.57031,30254.99219,24515.15234,23963.68164,22130.21094,31467.18555,26666.40234,26739.91602,0,2368.397217,null,14,"centroid artefact",0.967369771]
[115.0729725,845.4153375,0,33317.26172,29901.47852,31327.21094,21734.14844,23641.81641,23010.42188,22550.04492,0,24295.61914,0,2000.08667,null,14,"centroid artefact",0.978343348]
[115.0528781,844.2074966,0,29514.36133,30649.94336,26508.57227,18272.74805,20265.99609,21418.91797,20406.3457,0,22616.36133,0,0,null,14,"centroid artefact",0.957824279]
[115.0545333,846.1673448,0,30064.2793,29838.63281,29227.82031,22798.00977,25682.36133,21093.54883,24300.22852,0,26604.51953,0,2006.501709,null,14,"centroid artefact",0.969632641]
[115.073844,845.5106676,0,29046.29688,28487.60742,27971.71094,22334.2207,21754.59961,18274.90625,0,27177.74805,20413.94336,0,2873.133057,null,14,"centroid artefact",0.947838307]
[115.052012,846.1110046,0,27839.01758,26348.27148,24612.80078,20462.64453,21743.33594,16521.81641,21398.27148,19098.02344,20343.4375,0,1767.287964,null,14,"117.07-H2",0.971131292]
[115.049505,845.53734,0,24022.48438,26994.74805,20644.75977,16926.17383,16540.22852,15376.21973,20879.4668,16811.68359,0,0,1589.641113,null,14,"centroid artefact",0.969718677]
[117.0672603,845.6201965,0,26273.76172,26764.48828,21869.62305,20655.17969,19640.10742,16209.12695,23537.33594,26682.51758,24664.01953,0,1260.520264,null,14,"potential bp|N15 isotope #1",0.971209561]
[115.0754686,845.3960029,0,24515.74609,22669.97266,21774.29297,18153.70313,22540.75586,15705.18652,21063.53711,25333.75586,17233.01367,0,0,null,14,"centroid artefact",0.97136542]
[115.0511864,846.3172455,0,22242.42773,25233.58008,24920.87695,16106.06641,18314.52734,17108.92383,19114.13672,0,19065.07227,0,0,null,14,"117.07-H2",0.968979115]
[115.0796807,844.4572449,0,16422.82031,17762.95117,17272.50195,12103.26172,14087.11816,11321.44238,0,24287.32617,14034.47852,0,0,null,14,"centroid artefact",0.977708252]
[366.1024537,850.3846639,0,14511.31055,18435.01367,17198.91016,20934.85938,16642.83398,20241.13281,16084.39844,17498.66211,23915.24805,0,0,"PEPTIDE_597",14,"potential bp|C13 isotope #1",0.971350504]
[115.0478254,843.8587418,0,21288.96484,21670.83594,18903.96094,15492.75684,16983.95703,14439.34766,9250.331055,0,20012.96094,0,0,null,14,"centroid artefact",0.946489005]
[115.0821701,845.4059991,0,14133.64063,14696.40625,15087.31738,10501.99023,11244.42676,10448.83691,20445.61328,12904.28613,19973.93164,0,0,null,14,"centroid artefact",0.970121364]
[114.9622171,844.9320001,0,13360.41797,18774.29688,15677.54883,8348.112305,14187.79492,9296.498047,12368.13184,12206.13086,14022.77539,0,0,null,14,"fragment?",0.979823796]
[115.0461688,845.4053345,0,17069.84766,18735.41797,15187.07227,11881.83496,13203.4707,11952.33203,12577.68359,10098.63477,14397.93359,0,0,null,14,"centroid artefact",0.974224431]
[116.0600564,846.0326674,0,16423.02148,18588.53516,18556.47266,13282.34863,13577.50391,11968.3584,15068.0625,15449.6416,14623.66504,0,0,null,14,"bp|N15 isotope #1",0.979086428]
[115.0469963,844.3814926,0,17576.11523,18081.39258,18169.94727,12664.83789,13944.93359,12126.20508,16391.56836,0,13043.2334,0,0,null,14,"centroid artefact",0.966920124]
[240.0418975,847.2773302,0,16654.03125,18115.33594,15484.70996,7705.215332,8461.384766,7608.175293,11894.71875,11176.60254,9776.897461,0,0,null,14,"potential bp",0.980799082]
[115.0410805,845.4449921,0,18113.24609,13850.25879,16458.70703,12977.08105,12632.49609,12281.00488,13411.24121,0,16834.83008,0,0,null,14,"centroid artefact",0.82923835]
[115.0452926,846.9593235,0,15996.44531,17845.68555,17615.83789,9990.548828,12308.37402,11975.52441,13460.35449,17233.73828,13106.22266,0,0,null,14,"centroid artefact",0.969138269]
[115.0804852,845.2566664,0,16195.5332,17431.8457,17248.4082,13059.48242,13231.63086,11761.59375,12883.34668,13081.85352,12458.74316,0,0,null,14,"centroid artefact",0.963833307]
[115.1644671,845.0900065,0,12907.56934,13924.17383,10499.46094,11120.19824,11043.81641,9242.06543,17114.78516,15747.95313,12824.37891,0,0,null,14,"potential bp",0.959950903]
[115.081331,845.8095093,0,16341.05762,17071.05273,15560.15918,12424.73828,13934.97754,11789.30176,12954.00879,14826.39453,0,0,0,null,14,"centroid artefact",0.975222529]
[115.0847006,844.1100006,0,13602.58789,15440.99512,16908.22266,11553.5293,14182.00586,13238.63477,0,12532.37988,14708.35449,0,0,null,14,"centroid artefact",0.949546992]
[115.0889362,845.716668,0,10232.87793,10629.09082,11618.41016,8588.307617,9210.285156,8029.352051,9087.99707,16497.09375,8484.879883,0,0,null,14,"centroid artefact",0.955646136]
[116.0692116,845.8646579,0,15718.33496,8737.167969,10710.44434,7001.998047,8911.46875,5673.800781,7420.60791,8636.722656,12938.23828,0,0,null,14,"potential bp",0.963080777]
[115.0444804,845.7862473,0,14542.48145,15495.88965,13820.58398,11736.16797,13379.52344,10028.04004,11984.08984,0,12174.18652,0,0,null,14,"centroid artefact",0.973317449]
[115.0428049,844.9154968,0,14232.55762,14628.28418,14600.61426,15488.65039,12233.55371,10777.06836,11144.55762,0,10550.26367,0,0,null,14,"centroid artefact",0.942111436]
[115.0838477,844.4467468,0,14830.03125,14664.71387,13726.09375,10707.49316,10656.13672,9602.476563,0,12359.69238,12877.15137,0,0,null,14,"centroid artefact",0.95373876]
[115.0436437,845.0900065,0,14729.99121,13534.38281,13061.71191,10930.37793,10281.77441,9760.246094,11893.02441,14351.94922,12285.59961,0,0,null,14,"centroid artefact",0.980708887]
[115.0872335,845.7847519,0,11036.67773,11702.38965,11536.67285,8887.407227,9304.261719,8514.37793,12766.41602,0,8371.463867,0,0,null,14,"centroid artefact",0.966567798]
[115.0897754,845.5453356,0,9534.350586,9150.351563,10247.33594,7152.242188,7827.47998,7198.475098,12641.14453,3316.603271,10224.4209,0,0,null,14,"centroid artefact",0.971378062]
[115.0394685,846.3320109,0,11959.30078,12340.79004,11459.93848,7838.671875,9435.65625,7888.732422,9468.507813,9267.352539,10902.55859,0,0,null,14,"centroid artefact",0.961506713]
[115.0386541,845.3974348,0,11541.41113,11461.71777,11717.19531,8811.920898,0,0,8934.720703,9267.352539,9295.701172,0,0,null,14,"centroid artefact",0.976478062]
[115.0905685,846.023329,0,10094.35352,10353.64648,5337.599609,7720.401367,7709.351563,6922.858887,11472.36133,8661.930664,9731.904297,0,0,null,14,"centroid artefact",0.960491125]
[115.0377665,845.7106662,0,10788.90137,11112.81543,10153.27344,7216.160156,8485.423828,8302.84668,9707.108398,8459.727539,8897.293945,0,0,null,14,"centroid artefact",0.956594744]
[115.0880323,845.6804962,0,10309.07129,10584.85156,10588.3125,8606.244141,8534.027344,8211.317383,0,9675.304688,8545.183594,0,0,null,14,"centroid artefact",0.979156218]
[115.0327473,844.7220078,0,9860.645508,8344.771484,7821.341309,6543.334961,0,5251.536621,7815.152344,10494.70313,6987.555664,0,0,null,14,"centroid artefact",0.964809874]
[115.0361368,845.2544937,0,9524.896484,10472.68652,10052.77344,6923.358887,0,7417.103516,7918.809082,7762.132324,8242.3125,0,0,null,14,"centroid artefact",0.968707458]
[115.0369302,845.2522507,0,10389.43359,10452.89355,10106.26953,7697.29248,0,6976.835938,9158.142578,7762.132324,10073.44043,0,0,null,14,"centroid artefact",0.974264011]
[115.0352608,845.251503,0,9939.516602,9967.957031,8704.145508,7058.320801,0,5862.293945,8565.985352,8236.99707,7741.75,0,0,null,14,"centroid artefact",0.980924316]
[364.1189453,850.1565018,0,5776.594727,7645.418945,7112.697266,8852.367188,0,9818.706055,6806.560547,8781.682617,9171.029297,0,0,"PEPTIDE_932",14,"potential bp",0.945695989]
[115.034417,845.229343,0,9375.552734,9168.598633,9212.162109,6713.783691,4242.199219,5842.500977,8038.393555,7666.938477,7090.300781,0,0,null,14,"centroid artefact",0.986610619]
[115.0319015,844.3006592,0,8858.733398,9102.597656,8857.605469,6124.103027,6359.635742,4370.796875,6824.770508,5351.066895,7881.598633,0,0,null,14,"centroid artefact",0.949656056]
[115.1014743,846.3389969,0,6408.565918,7227.03125,0,5471.271973,5564.482422,4812.9375,8640.701172,6131.374512,5220.049805,0,0,null,14,"centroid artefact",0.941143572]
[115.0268889,845.0022932,0,8423.432617,7128.657227,6880.509766,5238.178223,0,0,5859.006836,5622.072266,6128.473145,0,0,null,14,"centroid artefact",0.967002603]
[115.0947274,846.1642532,0,8219.635742,8376.535156,0,6895.67041,6655.863281,6270.260254,5677.460938,8139.468262,6549.34375,0,0,null,14,"centroid artefact",0.952053725]
[115.0277328,845.19601,0,7523.428223,8329.022461,7654.516113,5854.308594,0,0,6607.22998,5581.840332,6269.620605,0,0,null,14,"centroid artefact",0.951607045]
[115.0235406,846.9925799,0,7362.064453,7920.967773,5933.864258,4791.187012,0,0,5723.083008,5790.696289,6185.443359,0,0,null,14,"centroid artefact",0.960989141]
[115.0218511,844.5479889,0,6757.604492,7173.003418,6039.492676,4306.587402,0,4357.049316,5514.688965,4910.802246,5237.537598,0,0,null,14,"centroid artefact",0.961891632]
[115.0168439,844.602853,0,6677.280762,5905.120605,5450.127441,3808.544189,0,0,5725.317871,4640.771484,5149.108887,0,0,null,14,"centroid artefact",0.932912607]
[115.018549,846.1919992,0,5883.988281,6262.871094,5718.644531,4207.453125,0,0,5118.497559,4895.001953,5248.873047,0,0,null,14,"centroid artefact",0.956404469]
[115.0143104,845.3999983,0,5377.750488,6205.770508,5447.280762,3796.793213,0,0,5149.361816,3947.22998,4606.639648,0,0,null,14,"centroid artefact",0.961910415]
[115.0151615,843.7937186,0,6168.748535,5682.197754,5501.383789,4298.693359,0,0,4414.837891,4190.332031,4597.690918,0,0,null,14,"centroid artefact",0.970560514]
[115.0160106,845.9922921,0,6155.266602,5920.104004,4936.224609,4355.425293,0,0,5151.36084,4169.57373,5275.944824,0,0,"CONTAMINANTDB_0025",14,"centroid artefact",0.952799913]
[115.0135178,845.4051426,0,6039.114258,5492.314941,4759.607422,5612.633301,0,0,4316.280762,4354.234863,4613.790527,0,0,null,14,"centroid artefact",0.956442885]
[115.0126677,843.3968593,0,5705.163086,5953.737305,5266.379395,3907.358398,0,0,4475.924805,3827.693115,4583.503906,0,0,null,14,"centroid artefact",0.957826457]
[115.0101408,844.0285645,0,5630.474609,5515.877441,4507.115723,0,0,2472.137207,4483.81543,3738.222656,4544.769043,0,0,null,14,"centroid artefact",0.943856783]
[115.011863,842.1908482,0,5438.847168,5473.598633,3862.969971,1911.579834,0,0,4950.063477,4043.385986,4344.759277,0,0,null,14,"centroid artefact",0.94875978]
[115.1131874,845.9865036,0,4703.620117,5409.304688,0,4066.57373,4691.206055,3647.822754,4149.179199,4383.521484,4233.474609,0,0,null,14,"centroid artefact",0.88175966]
[115.0051114,845.1942749,0,4657.847656,4610.175293,4747.409668,4595.31543,0,0,3757.170166,4205.680176,4534.261719,0,0,null,14,"fragment?",0.92846711]
[260.0806157,1177.913,0,6421900,5648790.5,5588290,6575835,5680079.5,6082652,5961787,5935010.5,6118598,0,419300.25,null,15,"bp",0.994719243,1]
[317.0721432,1180.554993,0,229380.9844,225101.7813,205905.3125,312906.5625,256935.9688,238741.5781,287283.7813,305790.5938,317821.9063,0,10227.91016,null,15,"potential bp",0.993107377]
[514.1408653,1180.303772,0,191603.25,164454.8594,0,208229.3125,185497.0313,190771.5313,219406.8438,210308.9688,221251.8281,0,0,null,15,"potential bp",0.982516677]
[103.0996713,857.7497986,0,5508697,6186178,6241356.5,5068044,5106764.5,5469666,4732045.5,5149542,4918940,0,3124057,null,16,"bp",0.993504065,1]
[104.1029007,857.2890015,0,307641,331180.6563,341506.75,281949.6875,280369.25,299521.5938,261717.5781,291999.2188,280951.8125,0,178042.4063,null,16,"bp|C13 isotope #1",0.994092728]
[137.0475218,855.8973321,0,62807.78516,73490.08594,68718.92969,116923.7031,113968.1094,100566.0703,96006.3125,90207.07813,105387.2344,0,0,"HMDB00875,  HMDB01538,  HMDB01392,  HMDB01891,  HMDB01123,  ANTHRANILATE,  P-AMINO-BENZOATE",16,"potential bp",0.988713307]
[227.1379898,861.8493381,0,52259.32813,64902.33984,63070.85547,93862.33594,84724.96094,86165.60938,75968.89063,69437.99219,102447.5,0,0,null,16,"potential bp",0.98834893]
[103.0964979,855.5610046,0,36255.42578,65136.82813,46441.12891,43137.76172,58166.11719,36751.04297,34087.79297,38785.71875,37582.62109,0,23876.51758,null,16,"centroid artefact",0.979611775]
[103.0957917,857.1287964,0,32430.44336,40786.67969,39617.96484,40516.40625,58915.42188,59374.03906,31620.6543,40609.55859,33954.82031,0,15205.50781,null,16,"centroid artefact",0.984924738]
[204.1107688,856.039327,0,30537.22656,39028.23438,50285.58203,53121.44922,38339.74219,50367.08594,32465.82227,42468.73047,45716.32031,0,0,"PEPTIDE_120",16,"potential bp",0.979347323]
[103.09506,858.6462036,0,29918.76563,47994.32422,35298.35938,35767.65234,21788.85938,41643.79297,29394.46289,34327.66016,26257.92773,0,18807.99609,null,16,"centroid artefact",0.982896045]
[103.1057254,857.3142029,0,27163.07422,30468.125,31121.43164,31195.54102,39573.41406,45208.28516,28708.55469,29216.20508,27381.20898,0,16546.59961,null,16,"centroid artefact",0.98275561]
[103.0929344,859.2156006,0,27684.60547,44185.86328,27984.39844,28139.61328,33171.46094,20472.66406,22480.73438,26089.01563,22282.25781,0,15012.0957,null,16,"centroid artefact",0.976292249]
[242.1758072,859.4453918,0,33749.30859,43543.29297,41517.27734,16408.54688,16476.07617,18797.82617,15590.70605,20532.28906,14567.64941,0,1806.212524,null,16,"potential bp",0.974195388]
[103.1282426,857.8252563,0,26868.78516,28540.72266,40643.14063,24394.35938,23855.74023,23018.53125,22706.65625,26349.73633,0,0,0,null,16,"centroid artefact",0.96101046]
[103.1064134,858.6888062,0,27102.44922,29226.41797,26348.58789,23739.19141,31505.26953,39427.21484,23180.61914,26317.86914,22525.68555,0,13296.92285,null,16,"centroid artefact",0.980690403]
[103.0943537,857.708001,0,24916.99219,33652.24219,36644.16406,32268.33398,0,26794.23438,28435.10938,31709.07617,25276.48047,0,16373.05957,null,16,"centroid artefact",0.983320924]
[103.1049963,857.3513387,0,33153.80859,33732.625,35908.83594,32221.97461,24342.90234,18730.45117,26812.94336,32472.42578,28653.79297,0,0,null,16,"centroid artefact",0.985410023]
[103.1092532,861.0570007,0,20075.73633,20381.38281,34493.83203,19479.52344,16863.94531,19444.55859,15755.65527,21025.18945,18653.38477,0,10605.72461,null,16,"centroid artefact",0.971691438]
[426.0687101,852.8753323,0,23364.66797,33366.63672,34030.95313,33032.76953,25252.80664,33934.49219,28697.75586,25402.31055,32142.06055,0,0,null,16,"potential bp",0.966423802]
[103.0922077,859.1201965,0,22242.42969,25059.39063,24136.55078,22385.125,17878.94727,31514.03711,24464.81641,23190.85938,26492.83398,0,12132.65332,null,16,"centroid artefact",0.986463843]
[103.0936183,858.1140137,0,28542.15039,30961.43359,30596.39648,27409.99805,0,25596.35156,24620.57422,28842.3457,23535.02148,0,14233.38965,null,16,"centroid artefact",0.980363074]
[103.0710868,857.2200046,0,0,28298.4043,30576.83008,22851.32813,24575.16797,26874.02344,22801.23633,25238.41211,21990.19922,0,14800.23242,null,16,"centroid artefact",0.968284302]
[103.1078441,860.4259983,0,23482.29297,25336.30664,29471.21875,22897.57227,0,19659.20508,25330.1543,25001.83789,19613.08008,0,15304.78223,null,16,"centroid artefact",0.934827881]
[422.0566319,854.2993232,0,20954.70117,25247.88477,26570.02539,20861.06445,16023.10645,18207.90234,14496.29199,16387.67969,23165.40234,0,0,null,16,"potential bp",0.972523944]
[103.0907842,858.3762024,0,18368.6543,21472.73438,24244.3457,19921.05078,19761.00391,22052.5625,18412.99609,23045.91016,18944.05859,0,12271.9248,null,16,"105.11-H2",0.96060081]
[103.1135422,856.3764038,0,13254.88477,16178.17383,13864.87695,13770.37793,11505.06445,19515.96094,12387.03027,13402.58105,12383.27832,0,8581.605469,null,16,"centroid artefact",0.952377539]
[103.0829566,857.430603,0,16432.81641,18223.58984,10734.84668,11072.29199,13522.03906,8971.967773,8904.053711,10571.73242,10023.54492,0,6084.891113,null,16,"centroid artefact",0.972567865]
[121.0195558,854.4480057,0,9991.43457,13248.77051,16509.39648,6955.279785,7628.983887,9069.415039,0,8010.059082,9558.208008,0,0,"CYS,  HMDB00574,  HMDB03417",16,"potential bp",0.942133058]
[103.0138337,858.7346666,0,14420.0332,16301.99805,15892.14453,0,10402.12988,10943.72852,11973.74805,11439.68848,9726.697266,0,7405.209961,null,16,"fragment?",0.953070339]
[104.096377,856.4286011,0,12991.21777,15297.63574,15357.2334,11120.44629,11486.6084,12185.75684,11590.34766,12473.29785,11298.98926,0,8396.442383,null,16,"bp|N15 isotope #1",0.97919933]
[288.0842046,853.0439928,0,6311.803223,8461.191406,8575.326172,14744.86914,11040.0293,11986.66309,10928.46875,12280.38672,14335.00391,0,0,null,16,"potential bp",0.967865873]
[103.0843824,859.4003967,0,12942.85059,11875.56738,14565.30762,12438.0293,9352.22168,10628.50391,12384.91992,11479.50586,11563.19922,0,6895.430664,null,16,"centroid artefact",0.953759252]
[103.077965,858.72901,0,7695.849609,9003.543945,9398.892578,7760.143066,6024.595215,13666.78711,7638.084473,8713.933594,7241.665527,0,4220.26416,null,16,"centroid artefact",0.967519874]
[103.1171169,859.1266683,0,10441.39746,13447.30273,11402.1084,10721.29883,9599.448242,9060.042969,10468.41895,10727.12598,10718.39258,0,0,null,16,"centroid artefact",0.965044777]
[103.0801324,859.022995,0,12526.06641,12763.48926,13312.7832,12511.17383,11513.95508,0,9831.183594,11397.34277,8444.27832,0,0,null,16,"centroid artefact",0.901229912]
[103.1163766,857.6753404,0,9281.775391,11450.22852,12552.24902,10779.67676,8215.15918,0,10758.36621,11116.41699,11387.56055,0,5050.887695,null,16,"centroid artefact",0.970382139]
[105.103731,858.6269958,0,10556.3877,10964.39258,11803.30859,9128.094727,9020.46582,9490.560547,7787.804688,10226.97656,7689.523438,0,5556.333008,null,16,"bp|O18 isotope #1",0.973859205]
[103.1249097,859.5533379,0,6842.256348,7187.657715,11767.19043,6787.379395,9257.8125,9197.177734,5955.499023,0,6655.047363,0,3442.705322,null,16,"centroid artefact",0.984619286]
[103.0737013,858.1873372,0,6651.654297,11071.15039,7365.335449,0,5041.109375,9761.615234,5542.972656,7307.67334,5765.81543,0,3393.269043,null,16,"centroid artefact",0.966113968]
[103.076537,856.6206665,0,9922.294922,7415.510254,9266.02832,0,10314.71289,6659.269531,6876.480469,7461.436035,7248.66748,0,3728.20166,null,16,"centroid artefact",0.97417683]
[103.0758232,857.1993408,0,10005.81836,7533.270508,7744.862793,0,5548.091797,10173.48242,6238.180664,7533.274902,6457.094727,0,3947.899658,null,16,"centroid artefact",0.979785495]
[103.1206741,859.5280016,0,8002.90918,9215.702148,8414.870117,8093.867676,7439.704102,0,7701.114258,8767.93457,7485.994629,0,3492.195801,null,16,"centroid artefact",0.979281873]
[103.0772546,859.7945984,0,6438.388672,7270.61084,8656.129883,7612.575684,5948.807129,5739.943848,6561.116211,8581.818359,6536.01709,0,4066.183105,null,16,"centroid artefact",0.972494122]
[103.1228103,858.4673326,0,7123.979492,8092.952637,7032.415039,7081.729492,5934.941406,0,6621.333496,7098.592285,7452.516113,0,3405.607178,null,16,"centroid artefact",0.980296271]
[228.1411412,856.5153198,0,4723.256836,4873.131836,5193.624512,6338.452148,5428.790039,6005.734863,4995.693848,7266.736328,7721.128418,0,0,null,16,"potential bp|C13 isotope #1",0.950190712]
[103.0751163,859.2546658,0,5515.560059,7120.458984,7239.165527,0,5174.203613,5813.754883,5970.915039,6524.741699,6022.620117,0,3723.588135,null,16,"centroid artefact",0.978438035]
[92.89474355,852.9900085,0,7219.147949,6650.132324,6559.65625,5452.319336,5929.178711,5456.229004,5681.304688,5844.243652,5919.241699,0,2197.52124,null,16,"fragment?",0.931971496]
[103.0672721,858.6533474,0,4740.921387,5563.171387,6285.901367,0,4272.276855,4510.933105,4766.878418,5224.922363,4404.429688,0,2872.621826,null,16,"centroid artefact",0.976423807]
[103.0694268,858.1146647,0,4883.465332,5060.008301,6115.167969,0,4690.087891,4758.044922,4770.671387,5250.884277,5270.004883,0,2962.825195,null,16,"centroid artefact",0.936100647]
[103.0516368,858.0206706,0,2973.881592,5884.107422,3582.407227,0,2986.217529,3164.029785,3131.942139,3434.900146,2964.329834,0,1945.344116,null,16,"centroid artefact",0.95193446]
[103.0651537,856.5973375,0,0,4706.064453,5766.101074,4117.146973,4109.635742,4332.105469,3702.966797,4835.844727,3926.64209,0,2640.253418,null,16,"centroid artefact",0.90076513]
[105.1059718,857.3880005,0,5329.029785,5331.633301,5670.539551,3626.726074,4102.078125,5410.780273,3929.613037,4794.413574,4079.713379,0,3287.762695,null,16,"103.09+H2",0.946223104]
[103.0601826,857.5686781,0,3872.956543,4996.367188,4886.473633,0,3371.562988,3646.62793,3529.948975,3877.073486,5567.584961,0,2301.345215,null,16,"centroid artefact",0.958055674]
[103.0615988,858.7439982,0,0,4630.493164,5126.14209,3496.243896,3841.268799,3984.484619,3990.533936,4169.519043,4152.662598,0,2419.321533,null,16,"centroid artefact",0.971292943]
[103.0494968,858.1273329,0,4831.697754,3337.605957,4304.082031,0,3057.092041,3196.898926,2987.133057,3458.868652,2465.042725,0,1867.392578,null,16,"centroid artefact",0.906113885]
[103.035977,858.5205002,0,2810.217041,4206.205078,3098.663086,0,2180.904053,2473.605225,2093.702881,2477.350098,2207.633057,0,0,null,16,"fragment?",0.807222993]
[103.0445253,857.5706584,0,2786.407715,3185.9375,3313.546143,0,2294.197021,2867.570068,2834.748047,2651.630615,2460.602295,0,1837.785645,null,16,"fragment?",0.860055437]
[771.6110238,458.3932007,0,5022284.5,4999391,4562501.5,4956074,6190650,4575956.5,4535066,5075952,3978807.25,0,12687.86816,"HMDB08324,  LMGP01030013,  HMDB11307,  HMDB08127,  HMDB08063,  HMDB08062,  HMDB08094,  HMDB11274,  HMDB11243,  HMDB11242,  HMDB11216",17,"bp",0.984116227,1]
[772.6150799,457.1666992,0,2323677.5,2311457,2000113.125,2137017.75,2585397.25,2012937,2159800.25,2267944.75,1766687.25,0,4345.285156,null,17,"hydrogen",0.98577227]
[773.6177289,455.8219977,0,596875.9375,575222.5,511214.4063,507249.9063,661307.3125,506419.5,500572.3438,560592.9375,438518.2188,0,0,null,17,"hydrogen|C13 isotope #1",0.976819511]
[839.6340406,455.5341119,0,573734.3125,550649.0625,526492.5625,539515.1875,654846.5625,489235.4375,489460.4375,570969.5,477904.8125,0,0,null,17,"potential bp",0.970654517]
[840.6392951,454.9362284,0,272817.8438,306028.1875,255765.2969,249092.9531,335841.4063,226590.7813,258910.5781,260682.7344,225491.3594,0,0,null,17,"potential bp|C13 isotope #1",0.976423896]
[788.6090949,456.733334,0,334612.25,319192.3125,315856.5,294805.75,334238.5625,285468,323850,319908.9688,278128.3125,0,0,null,17,"potential bp",0.96648137]
[757.5930528,455.6726685,0,251729.1719,223032.5,235435.2344,233047.0938,331169.9063,253732.1563,224552.1406,225372.25,204427.4844,0,0,null,17,"methylation (-H2O)",0.940318936]
[771.6626424,454.7338791,0,0,129038.3281,131806.7813,151444.9844,193516.875,125193.4844,126644.3359,137592.1094,114896.3281,0,0,null,17,"centroid artefact",0.961029012]
[797.6265472,456.7278917,0,170530.4688,161991.2188,143190.9219,163200.5,186456.375,166301.5938,144555.8594,152565.8281,139107.1094,0,0,"HMDB08619,  HMDB08326,  HMDB08327,  HMDB08358,  HMDB11315,  HMDB11282,  HMDB11250,  HMDB11225",17,"potential bp",0.951747081]
[758.5972537,454.4685601,0,117950.0781,103705.3672,119869.8594,129583.5313,151660.7031,137624.9219,113153.6797,110767.9688,90179.53906,0,0,null,17,"methylation (-H2O)|C13 isotope #1",0.930691754]
[841.6427545,457.1991136,0,77209.60938,53267.50391,81145.6875,80789.84375,88994.32813,77946.53906,90201.24219,76697.41406,99608.44531,0,0,null,17,"potential bp|C13 isotope #2",0.91766356]
[798.6304968,454.639445,0,89199.29688,89615.69531,95779.35156,86246.90625,97234.4375,80657.90625,76426.73438,76217.23438,78328.09375,0,0,null,17,"potential bp|C13 isotope #1",0.936667053]
[791.5762412,456.0065579,0,79440.89844,72284.51563,69102.47656,76760.75,75436.90625,81171.86719,74262.00781,69199.13281,67443.72656,0,0,null,17,"potential bp",0.952895288]
[787.6638926,457.4754982,0,52910.66406,52857.43359,43443.36719,49423.50391,67388.79688,0,45460.09375,47239.24219,37399.92578,0,0,null,17,"potential bp",0.92221912]
[792.5792619,459.6206699,0,36517.94531,32437.07617,31268.31641,32675.76563,52651.07813,40880.52734,36856.25391,39200.22656,44202.76172,0,0,null,17,"potential bp|C13 isotope #1",0.820078161]
[193.62733,455.2207845,0,34733.16797,35415.1875,28964.4082,45933.375,45643.25781,46059.07813,32368.91406,33716.33203,26087.00391,0,0,null,17,"fragment?",0.964465528]
[771.5314815,459.35075,0,36816.26953,37149.21484,27296.64258,35809.36328,44936.19531,0,30824.57227,39119.31641,25718.82813,0,0,null,17,"centroid artefact",0.918088629]
[794.5953059,456.4395549,0,44594.67578,42365.47656,41471.58984,34687.89063,43830.97656,38989.67578,38340.50391,36871.31641,38317.41016,0,0,null,17,"792.58+H2",0.893976713]
[771.7181192,455.8455607,0,31475.45508,31528.92773,30053.32227,31141.21094,44144.14453,27728.70117,33352.34766,33621.32031,26735.33008,0,0,null,17,"centroid artefact",0.873956599]
[771.7043154,455.5295614,0,34378.16406,38284.77344,31427.57422,34144.33203,41461.45313,33485.79688,30492.43164,37548.75,33237.16016,0,0,null,17,"centroid artefact",0.919152195]
[756.0392133,459.3032227,0,28233.70313,32012.5918,26975.21289,34511.10156,41163.37109,30998.08398,29074.06445,27494.00977,21577.03516,0,0,null,17,"fragment?",0.920139505]
[85.27618662,459.4576653,0,27913.08594,29920.77148,23533.43555,31580.49609,37819.75,29939.92969,26667.99609,23554.91797,23226.69531,0,0,null,17,"fragment?",0.959712664]
[771.5165962,457.6392517,0,31517.00586,31738.38867,0,27804.94727,37239.55078,23211.42773,25197.43359,32819.90234,18151.59961,0,0,"LMGP02080002",17,"centroid artefact",0.845521287]
[193.8827689,457.7874417,0,33752.57031,28702.73438,22606.4375,29683.04688,37177.68359,24940.53125,26379.16016,33094.66406,23320.67969,0,0,null,17,"fragment?",0.952128522]
[757.0161645,455.7597504,0,24567.39844,24371.45508,23704.23633,27225.70898,33062.92578,27489.03516,24708.01758,0,21013.58789,0,0,null,17,"fragment?",0.913525285]
[192.0204001,456.7318895,0,16654.66211,20886.61328,18256.89063,20705.98633,29264.94531,19290.00586,16333.05469,14947.27246,13343.99023,0,0,null,17,"fragment?",0.92584115]
[195.7673757,454.6174418,0,27035.87695,23924.20703,21178.22852,23757.83203,27506.01563,26342.07813,21599.05469,23428.76172,16373.2002,0,0,null,17,"193.75+H2",0.920632197]
[193.7509435,454.3245578,0,14488.61621,17944.80273,17344.88867,18460.78125,26613.06836,18582.69531,17776.19727,15224.07129,14576.19629,0,0,null,17,"195.77-H2",0.872787922]
[85.31367928,459.603007,0,18865.57422,22161.44727,17994.45508,21491.34766,25633.45508,20879.61328,18331.75195,18764.95703,16333.27344,0,0,null,17,"fragment?",0.947598349]
[87.57037688,454.6202291,0,13330.85742,16008.41699,11098.56055,15281.34375,23529.46094,19702.31836,15166.63281,14956.06152,13568.58301,0,0,null,17,"fragment?",0.900593576]
[85.79330227,456.4248928,0,16503.25391,19192.64063,12860.0625,21977.30078,22732.85742,22071.11523,16410.14648,16439.23633,12324.44434,0,0,null,17,"fragment?",0.898471713]
[193.7546035,454.7463722,0,18841.64258,14561.94043,15088.99121,22652.42773,19421.49414,17171.80273,14971.98438,0,11265.60449,0,0,null,17,"fragment?",0.943157855]
[190.1301528,454.2922886,0,17513.88672,15939.83594,16594.69531,21285.00391,17666.79102,0,12625.81543,14896.60449,0,0,0,null,17,"fragment?",0.832700023]
[85.7952789,453.7174411,0,14760.48926,17754.62695,12991.27637,16224.32617,21251.54102,15816.72656,13145.75391,14871.75586,9269.414063,0,0,null,17,"fragment?",0.900950832]
[85.75603983,455.2053719,0,12103.82031,13338.7168,10567.01563,18424.00977,21026.26172,18615.35156,13513.2998,12969.27637,0,0,0,null,17,"fragment?",0.927619543]
[85.20098158,456.4305556,0,10313.88379,11146.9502,9770.170898,16454.57813,18938.11523,17195.55078,10954.82813,10760.1543,10924.66016,0,0,null,17,"fragment?",0.90196929]
[85.2385686,457.4910007,0,10710.00391,12226.07129,11415.85449,16300.53906,14292.58203,15207.71387,9956.196289,9557.251953,10535.57813,0,0,null,17,"fragment?",0.930417817]
[85.23998014,457.9153709,0,12598.69727,13982.20898,9774.916016,13282.39648,13577.8125,11109.62988,10172.23535,10221.92871,0,0,0,null,17,"fragment?",0.904556968]
[260.0806355,1189.012512,0,5552023.5,0,0,5727009,4856996.5,5483199,0,0,0,0,0,null,18,"bp",0.997713331,1]
[89.04767758,889.7198098,0,5295430,5586327,5378248,3284758.75,3563259.5,3056852.25,5004452,5121409.5,4315064,2022.096436,46743.21484,"HMDB00056,  HMDB00161,  HMDB01310,  HMDB00271,  B-ALANINE,  L-ALPHA-ALANINE",19,"bp",0.984159008,1]
[90.05086056,890.1059977,0,192891.8594,198480.5625,193652.4063,118984.4688,133573.9844,107331.9844,177926.8438,186838.7031,152052.3281,0,0,null,19,"bp|C13 isotope #1",0.987502895]
[228.1107426,885.767334,0,108488.9688,144577.0156,177373.8281,138067.6875,111106.7266,135538.7969,108401.3594,131106.5938,157052.5938,0,0,"HMDB06695",19,"potential bp",0.984568601]
[208.0957673,886.9580078,0,98638.28125,149024.5469,160728.0313,132254.7969,108750.8359,130349.5078,108267.5469,124830.0703,142572.7188,0,0,null,19,"potential bp",0.978607448]
[130.0740494,889.1099921,0,102315.8438,131149.9688,97435.3125,51258.96875,51380.11328,40258.8125,79052.54688,78075.60156,63220.60938,0,0,null,19,"2M+ACN+H",0.981892981]
[131.0580611,891.2634499,0,105148.7109,125451.0391,103038.3047,64068.43359,70408.00781,62597.95703,109452.7188,122179.375,95671.4375,4744.723145,27544.44141,"LMFA01060169,  LMFA01060171,  L-GLUTAMATE_GAMMA-SEMIALDEHYDE,  GLUTAMATE-1-SEMIALDEHYDE,  HMDB06055,  HMDB00783,  HMDB00766,  HMDB00725,  5-AMINO-LEVULINATE,  HMDB01149,  HMDB06272,  HMDB02104,  HMDB02113",19,"+/-COCH2",0.981453314]
[174.1001228,888.4440036,0,79960.14063,92114.64063,95085.79688,50821.20313,37821.94922,42913.49609,72399.91406,84648.28906,81401.98438,0,0,"PEPTIDE_118,  HMDB03357,  N-ALPHA-ACETYLORNITHINE",19,"172.08+H2",0.980335093]
[89.04515888,890.968004,0,68948.51563,48331.24609,43615.32813,32373.37695,28651.44727,23566.98633,54766.34375,59913.42969,54043.35938,0,0,null,19,"centroid artefact",0.971995708]
[89.05084274,891.306661,0,62723.10156,61766.85156,39655.44531,20410.05469,33724.99219,23434.95898,33190.01953,57424.60156,28672.90234,0,0,null,19,"centroid artefact",0.968083285]
[89.0503184,890.2037092,0,60311.91016,43802.61719,39399.08984,0,0,24872.23828,62418.63281,31345.71484,54771.26953,0,0,null,19,"centroid artefact",0.974288374]
[196.0820214,887.76867,0,41679.80859,49467.91016,56928.96094,26120.88281,28443.2207,35770.51563,39056.65625,46277.83203,44142.51172,0,0,null,19,"potential bp",0.980304861]
[89.04457838,892.1460029,0,37169.33594,48331.24609,37050.21094,25075.4707,30887.25586,23239.41797,52149.08984,35925.12109,30994.38281,0,0,null,19,"centroid artefact",0.981631961]
[89.04972713,891.4573296,0,49707.22266,50767.38672,39512.29688,22664.36719,28793.82422,25364.63867,38894.9375,35694.67969,27303.56836,0,0,null,19,"centroid artefact",0.970341604]
[89.05141423,890.794671,0,32637.73633,35777.60547,31033.60938,19065.16016,25582.01172,21342.25586,50393.26563,29421.10547,45838.82031,0,0,null,19,"centroid artefact",0.978776857]
[89.04569511,890.5867462,0,35831.28516,38412.77734,35477.92969,0,23271.25391,32041.52148,46657.14844,31041.01172,47406.375,0,0,null,19,"centroid artefact",0.958014969]
[89.04230182,890.6039971,0,20742.06445,45106.27734,24666.41406,27222.89648,16257.3623,15312.70703,21759.43555,35816.70703,18749.35547,0,0,null,19,"centroid artefact",0.978042975]
[89.04284503,893.1439955,0,44163.53125,27556.92773,26670.90625,16990.90039,19105.79492,18578.33203,32141.5625,26031.85547,20390.15039,0,0,null,19,"centroid artefact",0.976467179]
[89.05256466,890.9499986,0,23551.21289,43808.63281,26980.31445,15089.92969,17266.63477,17995.41797,38061.375,25422.40039,20344.56055,0,0,null,19,"centroid artefact",0.978561638]
[89.04342043,890.9966634,0,27223.49219,32221.16211,27405.49805,14330.20703,22052.96289,16948.54883,43059.74219,27915.3125,23717.08008,0,0,null,19,"centroid artefact",0.974980163]
[89.04170435,889.8086683,0,40966.96875,34247.97656,22496.93945,16730.08398,15173.78418,13758.36816,38590.61719,18211.4375,17374.46094,0,0,null,19,"centroid artefact",0.969042406]
[89.04398708,890.7873264,0,35201.63672,32096.73047,37827.40625,17968.96484,21762.17773,21449.59375,28668.84961,28420.55469,25123.02734,0,0,null,19,"centroid artefact",0.977598857]
[89.05199483,891.2853258,0,31565.55859,28440.53516,34855.82031,16016.80469,22336.84766,17965.35352,24295.84766,25850.71289,22218.08203,0,0,null,19,"centroid artefact",0.981711224]
[231.1214754,887.1026747,0,21485.19531,31159.22266,32144.97461,33321.25781,21822.49219,27605.05664,21338.47266,27111.95898,34351.09375,0,0,"PEPTIDE_1044,  PEPTIDE_1023,  PEPTIDE_114",19,"potential bp",0.980505289]
[89.05372506,890.4453328,0,23429.59375,26366.87305,23762.01953,12988.39941,16470.13477,13389.25098,24370.51367,33160.55859,17589.4043,0,0,null,19,"centroid artefact",0.979537621]
[89.05486238,889.777337,0,31946.66016,21331.05859,21633.70313,12115.76465,15416.92188,16941.45313,18229.86133,19978.16016,16119.59082,0,0,null,19,"centroid artefact",0.96696891]
[89.04112124,890.8293321,0,24833.34766,27145.9082,24551.81445,17607.60547,15985.73926,13632.53613,23908.98242,31704.75195,19404.52344,0,0,null,19,"centroid artefact",0.960947617]
[89.05544246,891.8033312,0,18996.86328,28687.23828,20231.79883,10695.52051,11533.96973,9704.496094,19193.23047,18453.36719,21923.87695,0,0,null,19,"centroid artefact",0.954708996]
[89.05715128,891.1593424,0,28453.83203,25030.90625,13958.56738,16222.52539,13955.38281,10280.15527,15416.15332,15807.90332,13527.19824,0,0,null,19,"centroid artefact",0.963227763]
[89.07066382,890.6180013,0,27457.67188,28406.89844,23468.42773,15933.38477,16714.77148,15818.96875,23770.95703,25459.375,21142.02539,0,0,null,19,"centroid artefact",0.974902042]
[89.02467911,891.9690018,0,27105.82422,27984.35547,0,15930.73438,16298.93164,16135.77637,24470.58984,27068.95313,21194.00781,0,0,null,19,"centroid artefact",0.981028997]
[212.0558573,886.434672,0,18757.4668,26739.53711,27713.46094,17385.65234,14390.2666,15520.23828,20784.86523,20439.94531,23645.875,0,0,null,19,"potential bp",0.973965957]
[89.05430083,892.1319987,0,23639.22656,21630.80273,22285.80078,12603.54102,15872.16016,13625.56738,26887.50781,19978.16016,15410.74902,0,0,null,19,"centroid artefact",0.956331778]
[89.03998213,890.3834991,0,19004.35156,18644.49609,19552.80273,0,14798.05859,11779.8125,26486.58203,17466.83984,16740.04883,0,0,null,19,"centroid artefact",0.975285927]
[89.04053839,892.6406657,0,20887.86133,26194.97266,20605.95508,11995.87109,13057.52051,10122.47852,19326.96289,16994.36523,25660.4082,0,0,null,19,"centroid artefact",0.957199089]
[89.05600308,890.8386705,0,15616.18555,20636.20117,16692.02148,11959.61523,12518.28516,10745.09961,25940.33789,15268.74316,14566.65137,0,0,null,19,"centroid artefact",0.969917872]
[214.0261523,891.7886692,0,19865.2168,17016.27148,13377.70508,16689.41602,15872.8418,13044.50488,25817.93164,25670.89648,18897.13086,0,0,null,19,"potential bp",0.981721184]
[89.05313652,890.7939996,0,24481.76172,24527.82227,25471.49805,15990.9502,16957.2168,16640.79492,20098.84766,20214.50391,19144.29688,0,0,null,19,"centroid artefact",0.975433559]
[89.03766785,891.8433295,0,19842.59375,17033.07422,13103.90918,11319.61133,11059.55957,9578.199219,24706.67578,15811.33105,18248.0332,0,0,null,19,"centroid artefact",0.965371926]
[91.05168575,891.1173367,0,20397.78711,24111.58594,20427.17188,11043.2168,15036.81836,11946.32031,19950.86328,21278.03906,16348.85449,0,0,null,19,"potential bp|N15 isotope #1",0.971951954]
[89.03881547,890.7920125,0,16786.07422,22070.33594,14674.88379,8707.728516,11420.61426,10444.61035,19122.66797,16429.5332,15882.06445,0,0,null,19,"centroid artefact",0.973069611]
[89.05657226,891.9554901,0,17040.82617,13775.91992,21378.35938,8682.834961,14855.93262,9191.772461,14718.60254,0,11487.49805,0,0,null,19,"centroid artefact",0.954041033]
[89.05772385,890.6180081,0,10839.9707,15270.54883,16386.69336,11412.89844,12443.19824,9739.651367,17696.0957,16591.9375,21332.82617,0,0,null,19,"centroid artefact",0.942534533]
[89.03939333,891.8219944,0,17813.11719,16551.25781,18497.92188,8522.650391,12339.86328,9515.602539,21144.11328,16657.4668,16740.04883,0,0,null,19,"centroid artefact",0.949077401]
[89.036552,890.6593357,0,12716.72363,14207.06836,12885.96094,10472.70313,8221.875977,7555.59375,19754.3125,19302.64453,9874.44043,0,0,null,19,"centroid artefact",0.962667975]
[89.03423265,889.9573364,0,11659.86914,11642.81836,10707.45605,5434.179688,7210.110352,6706.642578,18990.36133,10324.18359,9974.662109,0,0,null,19,"centroid artefact",0.965232442]
[89.03537497,889.9659899,0,14581.33594,15500.71875,10661.5332,6132.000977,9886.667969,7176.785156,13692.01172,17952.04883,9576.360352,0,0,null,19,"centroid artefact",0.967423825]
[89.05885933,890.6573283,0,11289.38477,17570.86914,12685.60352,8365.916992,10716.52734,8841.165039,10946.48535,13855.00781,9651.416016,0,0,null,19,"centroid artefact",0.941037468]
[89.06002515,891.1340061,0,10363.03613,10947.90039,12127.55566,6973.641602,7996.65918,7891.635742,17110.36328,14269.72461,7724.145996,0,0,null,19,"centroid artefact",0.926329681]
[236.008127,893.465332,0,16476.01758,15671.18945,14182.74512,10792.93652,12770.91113,9882.094727,15206.76074,12627.01953,10844.60742,0,0,null,19,"potential bp",0.980981969]
[90.04450919,889.7753296,0,12211.39941,16069.06543,11984.44531,7070.535645,8259.616211,8053.227051,11738.0293,12337.40137,9798.505859,0,0,null,19,"bp|N15 isotope #1",0.977175184]
[253.1033216,886.1046685,0,8994.397461,14029.31445,16019.66895,12080.14648,10767.5459,12894.38184,8148.913086,14286.88672,13357.98828,0,0,null,19,"potential bp",0.970462701]
[89.03306379,890.3374198,0,10672.89844,15680.90332,9452.579102,0,8515.014648,7059.495117,10893.8418,11124.83398,0,0,0,null,19,"centroid artefact",0.942374884]
[89.06116889,893.8613417,0,9234.375,15265.03906,11620.88281,5795.536621,8199.330078,5707.368652,9550.114258,12222.17188,7428.325684,0,0,null,19,"centroid artefact",0.973306686]
[89.0605841,889.2959934,0,11918.35645,10880.33789,10821.53027,5610.028809,7293.40918,6762.272461,11567.03906,8961.40332,14904.23633,0,0,null,19,"centroid artefact",0.961773413]
[89.0628758,891.2759874,0,12568.91113,11918.98438,11182.20605,7954.652344,14815.74023,6442.529297,11894.37891,13726.17383,10860.71777,0,0,null,19,"centroid artefact",0.93867626]
[89.02966429,889.7310028,0,8070.446289,14576.57227,7113.666016,5282.609375,0,4387.508301,6665.836426,12486.27734,5469.151855,0,0,null,19,"centroid artefact",0.953059265]
[257.0683777,892.2893405,0,11248.00293,10938.73828,7373.415039,7853.132324,8102.788086,5759.23877,14028.84863,14132.70703,11413.33301,0,0,null,19,"potential bp",0.960049361]
[89.03482137,892.5333388,0,10119.49121,10819.30762,12614.60352,5747.780273,8154.845215,6483.574707,13322.73535,13606.08203,8005.529785,0,0,null,19,"centroid artefact",0.95527149]
[229.1138702,885.1053331,0,7625.23291,13458.34863,12499.95313,9689.220703,8041.67334,10970.20215,7834.477539,10195.00977,10291.06934,0,0,null,19,"potential bp|C13 isotope #1",0.981705458]
[89.02907162,891.6187363,0,7306.654785,13373.78906,7869.444336,6370.009766,0,4126.67627,6624.32373,6203.061523,6098.241699,0,0,null,19,"centroid artefact",0.976892742]
[89.03595556,891.2913344,0,11090.58984,13079.00977,12080.34375,8983.023438,8414.024414,8493.839844,10795.89258,11050.60156,8882.554688,0,0,null,19,"91.05-H2",0.97521296]
[89.06576565,892.8086683,0,12680.08008,8105.14502,8537.65332,3988.433838,5551.618164,4721.866699,8375.375,8510.605469,6060.07373,0,0,null,19,"centroid artefact",0.960939169]
[89.05945556,891.7719998,0,12588.89941,11486.72266,12268.96387,6733.776855,8815.678711,6569.194824,12374.73242,10250.55273,9676.22168,0,0,null,19,"centroid artefact",0.977033125]
[89.0302397,893.2106662,0,8902.220703,12243.25781,8834.483398,3869.987793,6163.076172,5228.100586,11487.39453,6603.946289,5734.913086,0,0,null,19,"centroid artefact",0.964931829]
[89.02853455,890.8759867,0,6661.209961,8139.78418,6593.808594,0,0,0,11359.69434,6808.178223,5544.093262,0,0,null,19,"centroid artefact",0.963297505]
[209.0988736,887.2573378,0,6312.817383,9258.577148,11153.73633,7033.461914,6503.692871,8438.084961,7792.137207,7840.250488,9358.290039,0,0,null,19,"potential bp|C13 isotope #1",0.968993589]
[89.02683071,891.2737427,0,6651.118652,7459.350586,6627.977051,5769.8125,0,3582.412598,5452.663574,10753.23047,5044.001953,0,0,null,19,"centroid artefact",0.964261612]
[89.06518884,891.1160143,0,7103.96582,8105.14502,7635.119629,5075.070801,6137.92334,4670.733398,10599.52148,7685.616699,5602.763184,0,0,null,19,"centroid artefact",0.964135231]
[89.03366774,890.5619965,0,10127.11719,10562.33984,10158.60254,0,6488.089844,5539.559082,9461.425781,9837.270508,8497.921875,0,0,null,19,"centroid artefact",0.969511658]
[89.06690546,891.8332596,0,6330.050293,9790.566406,7763.337891,4316.856934,0,4308.96875,7024.358398,5120.967773,10275.74414,0,0,null,19,"centroid artefact",0.949129595]
[211.087386,887.1026679,0,7955.607422,8618.191406,9052.200195,6171.734863,7064.751465,6962.203613,8764.789063,9998.283203,8710.186523,0,0,null,19,"potential bp",0.964398179]
[89.06633947,891.6307526,0,6711.801758,6747.26123,7672.77832,3989.853271,0,4236.467773,6725.746582,9822.522461,4501.049805,0,0,null,19,"centroid artefact",0.966386883]
[89.02623614,889.7768555,0,6497.097168,6576.644531,6080.734863,0,0,4125.385254,9434.337891,5714.414063,5184.625488,0,0,null,19,"centroid artefact",0.970425622]
[89.03140017,890.9369888,0,9067.489258,8147.599609,8879.823242,0,6144.986328,5225.404785,6977.023438,7232.493652,6431.364258,0,0,null,19,"centroid artefact",0.956051589]
[89.06462014,891.6759915,0,7686.699707,7666.351563,8998.03125,4563.775391,6320.047852,4958.044922,7230.996094,6193.056152,8930.175781,0,0,null,19,"centroid artefact",0.966299562]
[274.0472321,886.3170013,0,5772.190918,5578.696777,4641.537109,6561.975098,5281.873535,0,6606.457031,8681.193359,7684.671387,0,0,null,19,"potential bp",0.957230032]
[279.0503269,892.7422409,0,7933.519043,8176.881348,6588.941895,4906.296875,0,4073.672852,8281.796875,8620.30957,7271.100098,0,0,null,19,"potential bp",0.961245049]
[363.1537015,886.7444992,0,5622.032227,7581.845703,8434.754883,6161.85791,0,6524.789551,5227.166504,6682.37793,7649.742188,0,0,null,19,"potential bp",0.943792543]
[89.03080631,891.3262482,0,7550,8166.566406,7345.133301,0,5629.035156,4578.520996,7445.159668,7182.168457,6278.695801,0,0,null,19,"centroid artefact",0.973611109]
[227.09009,892.9906684,0,5023.497559,7973.425293,7506.006836,6063.740723,4714.747559,6296.133789,5711.863281,7233.4375,6773.060547,0,0,"HMDB00014,  DEOXYCYTIDINE",19,"potential bp",0.963553468]
[89.02162979,890.0434309,0,5586.370117,5446.245605,5041.187012,3973.055908,0,0,4859.47998,7508.114746,4032.715576,0,0,null,19,"centroid artefact",0.946795055]
[89.0199388,891.3700053,0,5270.159668,4804.936523,5317.603516,0,0,0,7472.363281,4765.509766,3786.513428,0,0,null,19,"centroid artefact",0.948359279]
[240.0716558,892.6573486,0,4381.977051,7306.077148,6511.012207,4480.140625,4294.20166,5723.260254,4612.100586,6425.368652,6273.756836,0,0,null,19,"potential bp",0.954348957]
[89.02797522,891.549421,0,7044.614258,6671.632813,7023.82373,3274.521973,0,0,6355.475586,5856.571777,5695.453125,0,0,null,19,"centroid artefact",0.971737929]
[89.02737152,889.8197109,0,6201.471191,6221.589355,7012.358887,5031.331543,0,0,6871.628906,5791.759766,4934.169922,0,0,null,19,"centroid artefact",0.967168861]
[265.9975279,890.278673,0,6991.098145,6416.618652,6033.755371,5006.572266,5108.229492,4454.063477,5160.234863,5350.461914,5558.694824,0,0,null,19,"potential bp",0.954396872]
[172.0843118,887.8927383,0,4858.559082,5763.855957,6902.865234,4646.238281,0,4274.376465,5010.50293,4610.804199,4473.190918,0,0,"HMDB11178,  HMDB00721,  PEPTIDE_170",19,"174.10-H2",0.943196765]
[89.01648935,891.7251325,0,4240.188965,4961.869141,4076.258301,0,0,2427.28125,6206.408203,4219.14502,3651.707275,0,0,null,19,"centroid artefact",0.940243497]
[89.02280116,891.1280009,0,6175.311523,5859.663086,5101.663574,0,0,0,5001.564453,4913.798828,4236.927734,0,0,null,19,"centroid artefact",0.962445239]
[89.02337143,891.2684937,0,5263.162109,6066.279297,6031.104492,2443.201172,0,3373.783691,5012.099609,5189.544434,4770.741211,0,0,null,19,"centroid artefact",0.949032448]
[89.01937536,891.9891357,0,5191.071777,5287.355957,5604.187988,4422.09082,0,0,6064.833984,4276.291504,4553.118652,0,0,null,19,"centroid artefact",0.945224977]
[89.02050938,891.3334263,0,5485.637695,5793.59668,4943.889648,4263.379395,0,0,4802.255371,4670.725098,3743.316162,0,0,null,19,"centroid artefact",0.960763852]
[198.0486375,892.468004,0,5014.774902,3614.788086,3997.343018,3106.430664,3083.406006,3581.797607,4599.993652,5727.047852,4405.208984,0,0,null,19,"potential bp",0.922121025]
[89.02105791,893.364006,0,5270.175293,5351.068848,5677.812988,4027.571045,0,2201.360107,4921.56543,4413.741211,4246.416992,0,0,null,19,"centroid artefact",0.946318369]
[90.05386883,891.369751,0,4271.034668,5388.449219,4806.435547,2418.266357,2851.40332,0,3503.035889,3492.254639,3819.752197,0,0,null,19,"potential bp",0.943492786]
[132.0613386,890.3789978,0,4296.058594,5078.093262,3302.281006,0,2120.854004,2345.977539,3301.693115,4305.197266,3441.725586,0,0,null,19,"+/-COCH2|C13 isotope #1",0.947164135]
[89.01821629,891.368988,0,5058.308105,4996.937012,5014.885254,0,0,0,4968.057617,4072.244873,3738.037354,0,0,null,19,"centroid artefact",0.945530852]
[303.1536779,888.911996,0,3321.161621,4779.318359,3641.259521,0,0,2097.032227,3150.364258,4981.266602,3033.675049,0,0,"PEPTIDE_17",19,"potential bp",0.929221197]
[90.05302549,890.6047668,0,4438.842773,4861.484863,4196.464355,2326.158936,2603.552002,0,3842.030029,3969.389404,2946.808594,0,0,null,19,"potential bp",0.944996484]
[111.0682915,888.6193237,0,3548.117676,4381.67627,4326.638184,0,2179.220459,2399.033203,3746.464355,3358.662842,4622.319824,0,2038.069336,null,19,"potential bp",0.919192682]
[89.0130579,892.0080043,0,4095.509766,4580.132324,4143.511719,2609.767578,0,0,3446.2771,4043.268311,3435.609863,0,0,null,19,"centroid artefact",0.908281555]
[89.01763879,891.3282907,0,4398.075195,4524.120117,4144.800781,3512.414307,0,0,3909.861084,4301.07959,3349.439697,0,0,null,19,"centroid artefact",0.908253443]
[225.9793552,892.6666734,0,4191.644531,3899.056152,2966.522705,3245.594727,4206.346191,3290.644287,4466.570313,4395.367188,4352.561523,0,0,null,19,"potential bp",0.950965163]
[89.01478729,891.6789958,0,4011.010254,3931.232666,4195.245117,2262.428223,0,0,3641.703613,4257.431641,0,0,0,null,19,"centroid artefact",0.847383178]
[89.01364231,890.9259949,0,4016.641357,3997.032959,3876.180908,2025.203979,0,0,3669.85791,3445.414063,0,0,0,null,19,"centroid artefact",0.818688789]
[89.00847039,889.4147949,0,3637.220703,3932.89624,3307.6604,0,0,0,3068.980225,3283.451904,0,0,0,null,19,"centroid artefact",0.856894081]
[89.00733023,891.6219991,0,3510.354004,3768.962646,3190.476807,0,0,0,3315.148438,2893.689941,2706.218506,0,0,null,19,"centroid artefact",0.91368303]
[89.00962736,890.8700053,0,3392.519287,3683.137939,3430.987305,0,0,0,3247.30542,3409.80249,2811.925049,0,0,null,19,"centroid artefact",0.918689683]
[148.9850321,891.5357056,0,2358.572266,2363.876465,2341.031006,0,0,2314.280518,2359.822021,2707.766846,2365.248047,0,0,null,19,"potential bp",0.805989547]
[279.0847463,1108.381006,0,3596730.25,3379386.75,4120845.75,5339608,5571195,4665893,3834183.5,3608715,4352512,0,215178.8906,null,20,"bp",0.991078811,1]
[257.1028779,1108.944006,0,2326476,2026070,3077070.75,5094459.5,5359765,4210540.5,2436090.25,2122859.5,3102908,0,126416.7422,"HMDB00086",20,"2M+Na",0.988324889]
[536.1876067,1107.998874,0,1206689.25,1137132.125,1691620,2616466.75,2882252.25,2297826.25,1177097.75,997168.75,1635345.75,0,0,"LMPK12140634",20,"potential bp",0.982768586]
[295.0586054,1108.794995,0,493324.2188,540739.625,497514.1563,658239,603107.625,494040.8125,609409.0625,640259.375,589470,0,47242.04688,null,20,"salt (Na<>K)",0.993004593]
[280.0879108,1108.090002,0,318219.5,299536.5313,369573.9688,470329.1875,498363.3438,413840.4375,345348.5938,321375.9688,383634.6563,0,14320.32617,null,20,"bp|C13 isotope #1",0.989697309]
[537.1908809,1108.162231,0,188974.2344,183642.6875,295668.5,490349.125,494523.7813,420619.4063,189857.1563,155953.875,285181.5313,0,0,null,20,"potential bp|C13 isotope #1",0.979054884]
[258.1060608,1108.160999,0,203080.8906,177444.2031,258432.7344,446188.125,482182.625,371635.875,207755.3281,179007.1719,257708.8594,0,6531.410156,null,20,"2M+Na|C13 isotope #1",0.987735857]
[793.2881997,1108.324449,0,25900.92578,22045.73828,51176.28516,123413.7031,166353.3125,135506.2344,20831.91992,15474,43365.25,0,0,null,20,"potential bp",0.953862125]
[337.0431606,1108.230005,0,82641.54688,77340.10156,113792.1719,142005.4844,145861.0781,127610.4688,87210.3125,75635.625,101939.375,0,2951.733398,null,20,"potential bp",0.983481199]
[552.161362,1107.836683,0,58071.02734,56400.0625,72701.64844,111503.7969,122198.9531,109271.5234,47258.77344,42865.20313,76328.53125,0,0,null,20,"potential bp",0.971147562]
[594.1458069,1108.435013,0,24837.77148,21598.77734,38130.87109,69958.9375,80418.05469,62648.39844,28060.98438,0,37201.78516,0,0,null,20,"potential bp",0.966410474]
[538.1925543,1108.167779,0,31247.17773,32306.08203,44190.25391,77874.75,78141.16406,65845.00781,30606.84375,26292.71484,47815.74219,0,0,null,20,"potential bp|C13 isotope #2",0.973395335]
[399.043217,1107.21224,0,32616.72852,30576.4082,41154.70313,72415.89844,74792.63281,62786.89844,35668.09375,34252.52734,42701.16406,0,0,null,20,"potential bp",0.977281987]
[536.158831,1108.483331,0,28934.98828,22596.82227,37570.04297,68963.92188,73563.3125,55201.22656,24242.32617,23866.74609,42604.21484,0,0,"HMDB06944",20,"potential bp",0.970987727]
[281.0883767,1109.298882,0,32347.05859,29485.08594,36965.26953,47622.21094,54351.01563,41289.86328,35166.25391,30293.5,40719.85547,0,0,"LMGL0401AA00",20,"279.07+H2",0.98305162]
[605.1779358,1103.83001,0,19449.14453,17087.43555,30186.98047,39687.29688,52759.84375,46047.46094,15093.43066,11989.01953,29607.79688,0,0,null,20,"potential bp",0.955911506]
[341.0551019,1109.135566,0,20194.70117,18589.89844,25804.24023,46443.29688,52202.12109,40965.9375,24340.04297,21613.80078,30858.4082,0,0,null,20,"339.04+H2",0.980574034]
[259.1064824,1108.163344,0,18537.21289,18564.67578,27652.91016,42491.35156,52009.26172,38817.30078,18706.17383,18665.6875,25926.36133,0,0,null,20,"fragment?|N15 isotope #2",0.975808607]
[621.1644886,1108.324449,0,30654.95508,30935.375,40584.73828,50822.03906,50072.71875,42867.78516,33383.45703,28628.46484,37638.52344,0,0,"HMDB11669",20,"potential bp",0.963004917]
[296.0616377,1106.668994,0,37639.30469,38760.39844,34945.07031,41783.02734,41542.57422,31018.47266,46598.30469,47052.49609,40051.40625,0,2852.297119,null,20,"salt (Na<>K)|C13 isotope #1",0.986552188]
[339.0402286,1108.165554,0,23021.60938,21367.61328,29137.17578,43395.28516,41022.23047,38800.91406,25087.74219,21337.70703,30434.14453,0,0,null,20,"potential bp|N15 isotope #2",0.981035233]
[279.098853,1108.965549,0,26219.02148,25842.12109,23982.58984,29548.75391,42993.58594,34577.19922,24711.73438,23813.43359,29752.58398,0,0,null,20,"centroid artefact",0.985931946]
[257.1151799,1108.506673,0,16582.39648,14628.16113,19510.0957,33811.69531,41968.65234,32069.64063,13945.79688,12766.39648,18718.17188,0,0,null,20,"fragment?",0.984095368]
[279.1082311,1108.352227,0,21173.32031,19051.83789,21446.04297,41775.86719,32580.05469,26910.68164,20703.81641,16677.65625,21044.92578,0,0,null,20,"centroid artefact",0.987004612]
[257.1126637,1108.829987,0,16749.32617,14521.29883,23468.93555,33568.01172,37302.01953,31217.62305,15034.625,10837.77832,0,0,0,"HMDB00942,  HMDB02281",20,"fragment?",0.979981139]
[257.092877,1108.692505,0,14764.48535,14739.36133,18949.13672,34066.18359,37043.60938,31102.58008,0,12232.88379,19974.23242,0,0,null,20,"fragment?",0.974990012]
[297.0565989,1106.756687,0,29187.82617,28066.55273,27262.67578,35075.21484,33540.05469,25820.41992,36175.1875,36723.11328,32925.07813,0,0,null,20,"salt (Na<>K)|S34 isotope #1",0.984638225]
[279.0735491,1107.742228,0,22080.80664,25244.60547,23499.00977,29372.76758,35883.66016,31305.46094,21169.07031,21809.87891,31251.88477,0,0,null,20,"281.09-H2",0.979105042]
[257.0848926,1109.538757,0,15458.53906,10988.16309,18016.25586,28813.92578,35131.29688,28398.625,12714.03613,0,11171.68262,0,0,null,20,"fragment?",0.980174078]
[257.1235628,1107.642857,0,13476.52441,11063.95313,16346.11621,25695.16992,31582.17969,23354.31836,0,0,13690.35352,0,0,null,20,"fragment?",0.977311049]
[405.0307411,1104.773315,0,15717.46582,13446.16113,22189.24023,27732.57617,31175.44141,26390.55078,14759.49414,16048.64844,22046.86914,0,0,null,20,"potential bp",0.972305417]
[220.0111399,1107.896674,0,18479.08984,15235.25098,20985.93164,29915.33594,29351.66797,23876.3125,19591.78906,18439.56836,22189.57227,0,0,null,20,"fragment?",0.975290323]
[364.0621439,1108.786675,0,23768.08789,24771.17969,26474.98438,28304.53906,28640.13086,24370.58789,26212.86914,24395.59766,27742.5332,0,0,null,20,"potential bp",0.977022058]
[257.1263777,1107.835711,0,11528.74902,10490.36719,15369.47266,24470.59961,27542.68359,23714.56055,0,0,13586.81543,0,0,null,20,"fragment?",0.974515824]
[279.1145662,1108.663344,0,16517.64258,15464.24902,20122.72266,16438.90234,26892.99414,22260.79883,17347.42578,15385.82324,18092.25391,0,0,null,20,"centroid artefact",0.985930978]
[257.1292382,1110.388748,0,9819.775391,8187.355957,15164.83789,21106.64453,24793.91016,19174.78125,0,8166.760742,17250.91797,0,0,null,20,"fragment?",0.982644273]
[257.131937,1108.882865,0,10144.4541,8246.09375,13207.06348,19804.36914,24532.65039,16696.26953,0,0,10097.27246,0,0,null,20,"fragment?",0.978265587]
[261.8899006,1112.537774,0,19414.55469,19057.22656,19923.84961,16756.74219,18498.27344,19520.18555,24398.46875,20871.48242,19612.43555,0,0,null,20,"fragment?",0.975290785]
[279.1239572,1108.038886,0,14250.18652,13134.37598,12971.0293,15649.06934,22217.70703,17803.88281,15007.71094,11965.83398,14804.85254,0,0,null,20,"centroid artefact",0.980653506]
[257.0737672,1109.251266,0,9133.856445,8332.195313,13565.85938,19348.99609,22130.81641,18091.91797,0,6398.603516,7586.939453,0,0,null,20,"fragment?",0.968227721]
[596.1426135,1108.237148,0,0,6512.354492,11276.00586,18557.44531,20819.60352,19848.43359,0,6517.602539,9887.104492,0,0,null,20,"potential bp|N15 isotope #2",0.94906401]
[553.164381,1107.914978,0,8332.608398,10586.30078,11882.25781,19255.125,20375.96875,17109.67578,8544.155273,8524.145508,0,0,0,null,20,"potential bp|C13 isotope #1",0.962331966]
[536.2260295,1107.142857,0,0,0,9775.3125,18691.72461,16208.00879,14472.40039,8544.942383,7468.121094,13059.67383,0,0,"HMDB10345",20,"potential bp",0.979990702]
[188.5512732,1110.442206,0,5957.705078,5764.598145,7035.064453,14889.76563,18189.30273,11668,6655.069824,6678.775391,10360.97656,0,0,null,20,"fragment?",0.956958043]
[257.1430186,1107.801254,0,7278.121094,5755.421875,9032.106445,16091.96973,17823.78516,12688.40625,0,5184.043457,8258.492188,0,0,null,20,"fragment?",0.967908715]
[257.1458262,1108.672852,0,0,6140.659668,8693.996094,16940.21875,17646.68555,13013.49316,0,5636.216309,7774.755859,0,0,null,20,"fragment?",0.927777548]
[457.0024881,1108.601257,0,7050.939453,0,10406.38086,12860.59668,16484.11719,13509.13379,7554.861328,7014.689453,10730.87695,0,0,null,20,"potential bp",0.963200856]
[395.0019861,1109.009996,0,7451.492188,7128.393555,11829.86133,15066.36523,15969.13379,13279.47461,6962.726074,6613.341309,8759.979492,0,0,null,20,"potential bp",0.969903852]
[257.1541821,1109.346252,0,5690.516602,4425.153809,7018.756348,13315.02344,15708.15527,11386.71484,5321.287109,0,7546.004395,0,0,null,20,"fragment?",0.961804627]
[276.0757001,1109.992477,0,3887.11084,3596.624023,5658.817383,10764.73535,12741.26563,9018.384766,0,3110.413574,7057.934082,0,0,null,20,"fragment?",0.922957812]
[279.1552821,1109.147786,0,8094.061523,8058.070801,9620.25,9577.916016,12436.46875,10236.45801,7769.454102,7475.714355,8678.614258,0,0,null,20,"centroid artefact",0.976852151]
[271.8986123,1103.673326,0,9722.400391,9767.436523,11835.54883,11193.16992,9850.078125,10019.65039,12019.77246,12421.03809,10181.26855,0,0,null,20,"fragment?",0.95549732]
[539.1953567,1107.723755,0,4210.346191,3437.893311,6607.669922,9238.058594,12303.59375,7886.88623,3990.338867,3254.850098,0,0,0,null,20,"potential bp|C13 isotope #3",0.926491428]
[393.0264846,1110.742868,0,0,3547.048096,0,9634.271484,11755.77441,8300.535156,7101.993652,4738.970215,5883.782227,0,0,null,20,"potential bp",0.953977718]
[93.44030548,1107.054457,0,8687.362305,8212.337891,9670.838867,10824.69824,11597.14355,10650.97754,7563.915527,6711.563477,9597.716797,0,0,null,20,"fragment?",0.972228021]
[257.0318843,1106.841675,0,0,0,6558.764648,9977.729492,11507.38965,8097.974609,4961.905762,0,6043.916016,0,0,"CONTAMINANTDB_0089",20,"fragment?",0.894278732]
[259.0459179,1104.794461,0,5181.276367,3893.731201,5110.82959,7333.27002,11407.04297,6569.746582,5202.787598,5371.970703,5541.325684,0,0,"GLUCOSAMINE-1P,  HMDB01254,  HMDB01109,  D-GLUCOSAMINE-6-P",20,"fragment?",0.928161161]
[409.0423324,1109.929984,0,0,4926.853027,0,9897.817383,11399.04395,9676.783203,5074.009766,4962.266113,8286.800781,0,0,null,20,"potential bp|O18 isotope #2",0.922146879]
[537.1555878,1107.15625,0,4454.419434,0,6464.371094,10681.0293,11139.10938,9213.105469,5387.536621,3919.941162,7433.946777,0,0,null,20,"potential bp|N15 isotope #1",0.935132667]
[257.858044,1104.634427,0,9428.069336,8277.780273,9525.911133,10822.19727,8503.005859,8858.352539,6813.527344,7879.944336,8689.088867,0,0,null,20,"fragment?",0.952165041]
[396.9989476,1108.484443,0,5572.163086,4870.209473,7877.733887,10499.99316,10077.51074,10103.26953,5102.878906,4115.36084,6435.080078,0,0,null,20,"potential bp|N15 isotope #2",0.961499024]
[399.0134107,1110.296672,0,3654.616455,3137.372559,6888.277832,7083.54541,10454.4082,8021.784668,3799.655762,2941.546143,4719.798828,0,0,null,20,"potential bp|O18 isotope #2",0.933663444]
[338.046843,1109.134467,0,6447.460449,6604.769531,8340.00293,10416.77637,9378.124023,8815.249023,6965.190918,5197.984375,7352.665039,0,0,null,20,"potential bp|C13 isotope #1",0.961736056]
[353.0171595,1108.032227,0,6411.992676,5427.609863,6427.844727,10398.89355,10411.66113,7104.959473,6451.279785,6486.120117,7111.321777,0,0,null,20,"potential bp",0.962525965]
[536.1014728,1107.661682,0,0,0,5692.635254,10293.83984,9429.773438,7523.788086,0,4162.273438,6830.061523,0,0,null,20,"potential bp",0.959419037]
[281.0267932,1104.166667,0,5527.177246,5273.021484,6553.806152,8654.916992,10202.52539,6329.811523,4906.154785,5706.928711,6642.849609,0,0,null,20,"potential bp",0.93006172]
[407.0278794,1103.915737,0,0,4683.44873,8770.641602,8875.898438,9416.697266,10103.09375,0,4085.124268,7058.998535,0,0,null,20,"potential bp|N15 isotope #2",0.944565416]
[279.1806864,1108.631256,0,0,5967.300781,7383.384277,6680.370117,9957.261719,6989.805664,6340.158691,4494.995605,6206.338379,0,0,null,20,"centroid artefact",0.979638429]
[319.8578657,1103.638989,0,7309.686035,8209.163086,9531.09375,8931.370117,7725.830078,7531.91748,7692.795898,7836.937988,9278.456055,0,2719.887207,null,20,"potential bp",0.958223648]
[303.9988274,1105.958889,0,6845.041016,6395.871582,6831.636719,7177.712891,8609.151367,6564.681152,7101.499512,6947.127441,7453.384277,0,0,null,20,"potential bp",0.976942089]
[226.9182027,1107.475572,0,8299.375,7186.555176,7391.79248,7345.232422,7089.536133,6797.620605,6827.975586,7708.796387,7353.917969,0,0,null,20,"fragment?",0.931099529]
[98.18754163,1106.898885,0,4232.896973,4086.317139,5349.334961,6881.253906,8038.508301,6363.208984,3982.748047,3543.507568,5350.516113,0,0,null,20,"fragment?",0.971833603]
[347.0576202,1108.607498,0,4028.299316,0,3912.32251,5682.494629,7366.86377,4880.397949,3216.591797,3597.068848,5508.085938,0,0,null,20,"potential bp",0.854873187]
[339.8861735,1106.294983,0,0,5305.887207,5971.899902,5530.095215,6319.149414,5108.839355,5517.075195,5337.012695,5466.041992,0,0,null,20,"potential bp",0.883226169]
[279.2403715,1108.490005,0,0,4108.432129,3798.003662,4123.393066,6150.094727,5505.657227,4649.560059,3357.517578,4067.937256,0,0,null,20,"potential bp",0.952128804]
[332.3920648,1111.85555,0,4336.36084,3846.025146,4441.553223,4964.652832,5255.295898,4391.815918,4541.009277,4177.295898,5273.445801,0,0,null,20,"potential bp",0.966387087]
[223.0039555,1111.013733,0,0,2391.550293,2461.647705,4346.112793,4042.017822,4114.022461,2687.99707,3442.2229,3889.128174,0,0,null,20,"fragment?",0.818056815]
[195.2972465,1110.452863,0,0,3120.442627,4073.551514,3731.728271,3542.570801,3718.225586,3906.726318,0,3792.203125,0,0,null,20,"fragment?",0.936469259]
[233.9494316,1113.276679,0,2817.715576,1824.106323,2995.095703,4014.200684,2442.717529,2896.584961,2686.106689,3853.071289,3418.737305,0,0,null,20,"fragment?",0.827837705]
[283.8508768,1111.237779,0,3293.529297,2958.605713,3084.499512,3021.497559,4001.665771,3048.683594,3701.022461,3990.626221,3522.456543,0,0,null,20,"potential bp",0.895101788]
[103.3019204,1109.148912,0,2055.783691,1625.875854,2849.072754,3773.71875,3955.530029,2922.354004,1605.836182,1945.94397,2695.857666,0,0,null,20,"fragment?",0.962150734]
[223.9839442,1112.858887,0,3360.64917,2608.147217,2859.98877,3423.846436,2694.097412,3691.008057,2672.814453,2112.057129,2390.006592,0,0,null,20,"fragment?",0.911217066]
[209.7602478,1110.835711,0,2177.302246,0,2634.005371,3364.917236,3107.279785,2784.870605,2754.283203,0,2808.272461,0,0,null,20,"fragment?",0.893606312]
[99.1047808,609.160199,0,69248.14063,50877.19922,50238.57813,41465.61328,55292.375,45438.15625,117825.6172,64297.16406,49520.52734,0,5390701,null,21,"bp",0.981586205,1]
[267.0965186,611.7672058,0,61105.6875,34864.94531,31298.8457,70425.19531,88446.41406,65983.28125,59295.83203,47895.91797,62434.51953,0,1243629.375,"HMDB00830,  ADENOSINE,  HMDB00050,  HMDB00085,  DEOXYGUANOSINE",21,"potential bp",0.975679746]
[206.1053025,609.651001,0,34005.21875,56741.89844,61097.88672,45604.22656,45611.14063,41089.57813,32050.45117,31009.59961,34520.41016,0,384415.875,null,21,"potential bp",0.976332521]
[100.1081474,606.7133314,0,3349.773682,2911.456787,2548.583008,0,2391.844238,2136.688232,5605.723633,2907.449707,2956.449463,0,364066.9375,null,21,"bp|C13 isotope #1",0.933703449]
[268.0996174,611.7644882,0,5772.007324,4294.033691,2658.181641,6307.366211,7575.882813,7070.421875,0,5404.41748,0,0,124822.2891,null,21,"potential bp|C13 isotope #1",0.927868654]
[207.1086,609.3314972,0,3998.477783,0,4654.316895,4699.824707,0,4360.894531,2804.888184,3889.310059,3263.549561,0,34313.18359,null,21,"potential bp|C13 isotope #1",0.907157373]
[727.5499514,433.8371107,0,4030158.75,4485458.5,3821225.5,3408262.25,4226110,2924583.5,3917249.25,3501924.25,3170583.75,0,0,"HMDB09115,  HMDB09083,  HMDB09084,  HMDB09050,  HMDB09051,  HMDB09312,  HMDB11349,  HMDB11376,  HMDB11441,  HMDB11440,  HMDB11407,  HMDB11408",22,"bp",0.980886028,1]
[729.5631782,434.9349976,0,1658919.625,1966501.625,1636664.5,1642323.875,2062664.625,1352801.375,1835761.375,1528483.125,1377406.75,0,0,null,22,"double bond",0.951445035]
[728.5530615,433.6815525,0,1848780.625,2001630.25,1757289,1570653.375,1937827.875,1348319.25,1774500,1600851.125,1458223.125,0,0,null,22,"726.54+H2",0.980273509]
[730.5682836,434.7774421,0,601010.1875,732397.25,576811.75,583328.375,775117,487187.5625,634789.8125,537548.3125,518847.1563,0,0,null,22,"728.55+H2",0.965239168]
[727.5962294,434.1031265,0,150174.0469,165632.1719,160188.9063,136480.0313,177147.25,118259.8516,154044.4844,0,125986.2656,0,0,"HMDB10709,  HMDB04972,  LMSP0501AA05,  LMSP0501AA29",22,"centroid artefact",0.93674149]
[725.535177,431.0184428,0,153793.0781,160756.6563,168914.5313,115369.625,155019.2344,111534.0703,140895.4219,134714.5625,119326.0078,0,0,"HMDB09181,  HMDB09148,  HMDB09117,  HMDB09116,  HMDB09378,  HMDB09345,  HMDB11350,  HMDB11351,  HMDB11377,  HMDB11378,  HMDB11442,  HMDB11409,  LMGP02020019",22,"double bond",0.965680587]
[731.5724684,435.0913323,0,124394.9609,150401.3125,109959.7109,107752.0781,165499.5313,103058.3672,135413.1094,111384.1172,96751.25781,0,0,null,22,"728.55+H2|C13 isotope #1",0.934887711]
[699.518827,431.3313293,0,75532.03125,87451.20313,97888.50781,67404.14063,81608.00781,50283.66406,70327.96875,69025.99219,61100.44531,0,0,"HMDB09114,  HMDB11343,  HMDB11438,  HMDB11405,  HMDB08985,  HMDB08984",22,"701.54-H2",0.962747321]
[749.5306036,431.6911201,0,83778.9375,85721.89063,86680.92969,0,81921.57813,72319.97656,80096.63281,75690.83594,78654.91406,0,0,null,22,"751.55-H2",0.964091428]
[726.5399876,432.3137474,0,74820.42969,83024.66406,82315.67969,60895.05859,0,63520.10156,68880.4375,72380.75,64051.60547,0,0,null,22,"728.55-H2",0.959449774]
[729.6172438,434.9342244,0,57310.67969,67332.625,51407.44922,53419.11719,64847.16406,45872.60547,64145.8125,47976.43359,45081.53516,0,0,null,22,"potential bp",0.931580802]
[715.5139087,432.5922173,0,55997.07031,42057.35156,59819.09375,27508.97461,39308.19922,27373.61914,57173.15234,47161.62109,42256.26172,0,0,"HMDB09088,  HMDB09056,  HMDB09023,  LMGP02010042,  HMDB09251,  HMDB09283,  HMDB08867,  HMDB08835,  HMDB08960,  HMDB08959,  HMDB08928",22,"fragment?",0.953878979]
[701.5354301,433.5442897,0,42593.00391,43807.60938,44070.82422,0,36662.40625,0,39800.62109,31909.375,31265.60156,0,0,"HMDB09081,  HMDB09048,  HMDB11342,  HMDB11341,  HMDB11372,  HMDB11437,  HMDB11404,  HMDB08983,  HMDB08951,  HMDB08952,  LMGP17010001",22,"699.52+H2",0.949715999]
[700.5224128,430.2168732,0,0,37365.19531,38784.30078,27006.65039,37641.08984,21564.11523,29411.58008,30497.26367,25331.08984,0,0,null,22,"701.54-H2|C13 isotope #1",0.94642157]
[727.4891171,433.5219998,0,29018.46094,33130.07422,28361.73438,22726.41016,29847.36133,20718.59766,23620.74023,24261.93164,19480.11914,0,0,null,22,"centroid artefact",0.941890156]
[727.476154,433.9953308,0,29139.44336,32186.79883,26459.91602,18241.05859,28938.14453,21225.50586,23126.10547,21189.44727,17989.49609,0,0,null,22,"centroid artefact",0.953919274]
[751.5472208,435.7142198,0,26119.13281,30720.89453,29748.73438,23521.125,30129.93555,27500.27539,29521.92383,28634.38672,27065.04102,0,0,null,22,"749.53+H2",0.94129223]
[727.6342635,432.9547119,0,26646.375,29722.5332,25210.88867,18526.58008,27546.63477,19165.16211,24200.75,0,0,0,0,null,22,"729.65-H2",0.940147592]
[727.6473908,433.2806282,0,23819.65625,24788.36328,21268.09961,0,23709.00781,17037.46094,16904.83008,18387.35156,15401.36621,0,0,null,22,"centroid artefact",0.963672976]
[727.6605624,433.9308701,0,19571.41992,23210.07422,19857.18359,16504.52344,20654.16602,15219.52148,18634.38867,0,13923.76855,0,0,null,22,"729.68-H2",0.940634404]
[727.4366041,433.6818882,0,20314.7832,22949.39453,19359.0293,13762.31348,21567.82617,15224.5918,16373.1748,15732.4209,13866.14941,0,0,null,22,"centroid artefact",0.942612059]
[727.4235159,433.456749,0,18523.40625,22132.59766,17508.60938,0,18595.57422,13375.72949,15376.77539,13879.43457,12246.9248,0,0,null,22,"centroid artefact",0.943133344]
[727.6736739,434.1492208,0,20200.01563,20370.98242,17196.04102,13573.66699,20836.6875,13245.20117,15873.86035,14725.85547,13062.51172,0,0,null,22,"centroid artefact",0.960879818]
[80.01717435,435.4035543,0,15309.73145,17463.56641,13892.27441,16825.51563,20100.0293,13658.29297,16589.56641,15446.97852,12526.67188,0,0,null,22,"fragment?",0.959083997]
[727.6869208,433.8402235,0,15939.33887,19281.19141,16312.62402,12253.72266,17083.19727,12457.04785,14074.57617,13406.71484,11839.0791,0,0,null,22,"centroid artefact",0.941759129]
[718.5327718,434.6647491,0,13636.6084,19209.65234,16122.64355,7073.901367,8845.367188,0,13889.9043,13156.58691,12912.14648,0,0,null,22,"fragment?",0.927707468]
[356.0519683,429.3025513,0,10002.89258,14326.37598,18250.04102,15858.92578,16034.67676,14471.7334,12234.00977,13364.12891,17518.44336,0,0,null,22,"fragment?",0.961245218]
[79.97992961,433.8407796,0,16254.66309,18216.35938,16025.22266,16278.38672,17296.37695,14631.29492,14222.0127,16480.09375,13997.22754,0,0,null,22,"fragment?",0.962892516]
[181.257128,432.588779,0,17246.83203,17623.40039,15292.37695,13550.77832,15434.36621,13008.61816,14805.52246,15017.13184,12731.29297,0,0,null,22,"fragment?",0.976842945]
[586.5316109,433.3707716,0,17040.99609,14012.93066,15490.17969,12323.46387,17229.76953,12439.56543,16065.5459,14898.33301,12764.28711,0,0,null,22,"fragment?",0.950333821]
[727.7135412,432.9329987,0,14716.78711,16214.67188,14746.35449,0,15777.37305,10541.36133,12457.50781,12561.11035,11075.64355,0,0,null,22,"centroid artefact",0.925207865]
[79.90553902,432.7420044,0,13199.9541,15691.125,12782.22266,11854.28125,12946.15527,10802.44043,13719.23242,13756.6543,11465.06934,0,0,null,22,"fragment?",0.973089855]
[729.650446,434.5140038,0,9425.849609,10925.88379,9539.478516,0,14357.18457,7528.808594,11769.01074,10231.83008,7895.972168,0,0,null,22,"729.68-H2|N15 isotope #2",0.909132596]
[728.4925989,433.4348717,0,12744.9541,12990.52148,10619.20117,10304.1416,14265.0752,0,11119.14063,11211.00586,8584.148438,0,0,null,22,"potential bp",0.923963502]
[299.1480411,437.5895555,0,7431.729492,13412.61523,13394.01563,11326.88574,8954.77832,9904.079102,9829.726563,12427.51367,9588.597656,0,0,"PEPTIDE_1296",22,"fragment?",0.928788544]
[728.505686,435.3677521,0,12316.80273,12849.57617,13255.02344,11015.0791,12819.14453,0,11102.49219,9562.038086,9346.083008,0,0,null,22,"potential bp",0.885397787]
[181.5086999,435.8732232,0,10086.5166,10510.0166,8572.014648,10748.1709,12059.11523,9454.9375,10002.03027,9480.642578,8319.847656,0,0,null,22,"fragment?",0.949207359]
[459.2749344,433.3488595,0,10568.88672,8569.330078,9124.813477,0,11561.56152,0,10167.69238,8815.283203,6996.752441,0,0,null,22,"fragment?",0.915456833]
[292.1058223,433.188775,0,7269.506836,8921.724609,10858.15918,10764.07129,7717.427734,9640.367188,8272.896484,7319.628418,8741.922852,0,0,null,22,"fragment?",0.911716413]
[729.6769731,434.8332825,0,8312.849609,7888.178223,8835.28125,0,10396.04785,6834.802246,8302.464844,7866.842285,0,0,0,null,22,"727.66+H2",0.916170058]
[181.0060766,432.5888875,0,8288.800781,8714.212891,9341.354492,6445.89209,8240.337891,5933.082031,8630.285156,8567.819336,6190.353027,0,0,null,22,"fragment?",0.938029342]
[83.47708586,438.2121107,0,8618.09668,6767.583008,6945.265137,4354.456055,5646.648438,3987.480957,6330.601563,5716.265625,6986.223633,0,0,null,22,"fragment?",0.941307511]
[241.1423913,430.2026638,0,3695.952881,6532.148926,6821.589355,5530.93457,4858.993164,5133.541992,5487.861816,5360.467285,5733.990723,0,0,null,22,"fragment?",0.891028609]
[83.60748987,438.6777818,0,6227.750488,4586.307129,4827.493652,4733.290039,5460.328613,3990.785889,4240.334473,3634.980225,3719.766602,0,0,null,22,"fragment?",0.919069998]
[83.43745612,434.4655558,0,5809.060547,5978.790039,4855.827148,3803.47876,4914.345703,3312.37207,4465.236328,5336.845703,4375.326172,0,0,null,22,"fragment?",0.951331617]
[83.54233687,437.1150004,0,5963.422363,5040.784668,4764.44873,4458.626465,5823.602051,3482.432617,4426.066406,4040.559814,4575.5625,0,0,null,22,"fragment?",0.93460143]
[79.86838738,434.1532254,0,4666.756348,5824.75,4477.467773,4740.479004,5498.916992,3858.209961,5247.289063,5248.000977,4486.627441,0,0,null,22,"fragment?",0.953464981]
[83.5026688,433.8353339,0,4578.21582,4443.288574,4509.897461,2241.292969,4459.879395,3050.898193,3593.487549,3973.72998,3171.18335,0,0,null,22,"fragment?",0.935232902]
[85.05275731,431.6897507,0,3639.348145,3294.781738,3667.484131,0,4553.269043,4107.394531,3452.525879,3403.623779,4346.808594,0,0,"HMDB02039",22,"fragment?",0.844419132]
[297.0895973,488.3667999,0,43332.09766,51698.62891,43726.64063,26423.74023,30069.66406,23701.49023,45121.11719,46610.02734,45116.17188,0,4367892.5,"HMDB01173,  5-METHYLTHIOADENOSINE",23,"bp",0.967895229,1]
[78.18479855,483.8477516,0,8431.359375,8871.300781,6563.094727,0,8004.583496,0,7737.030762,8115.780273,4511.599121,0,32227.04297,null,23,"fragment?",0.926895778]
[78.14701399,487.855569,0,0,8171.265137,5839.647461,0,0,0,8482.972656,6646.089355,5771.77832,16916.73828,25370.66406,null,23,"fragment?",0.865451902]
[85.08914898,657.2230946,0,2273638,2740286,3148569.25,4289454.5,3536734,3752093.5,2712980,3085079.5,3566166.5,38545.67578,120658.9063,null,24,"bp",0.983572926,1]
[86.09245004,658.2809998,0,127978.7422,142283.9688,175207.125,231107.2813,191999.9063,204815.8906,139617.0469,159304.5156,192468.8438,0,4719.088867,null,24,"bp|C13 isotope #1",0.983029238]
[260.1369637,660.2693278,0,99649.66406,137489.5156,141013.4219,168302.9844,128512.5781,140943.1719,114032.9766,127083.7578,151538.9531,0,0,"HMDB11170,  HMDB11171,  PEPTIDE_1",24,"potential bp",0.984412757]
[269.1847919,652.6393365,0,52260.32031,71575.27344,95139.75,85238.83594,70300.54688,77879.02344,48141.75391,65464.16797,81675.25,0,0,null,24,"potential bp",0.982058656]
[85.08624729,654.4653388,0,15081.97363,16620.44531,21206.875,34101.70313,25866.16211,25910.21289,20754.92383,20604.97461,24366.04102,0,0,null,24,"centroid artefact",0.963073844]
[266.1262727,656.3686727,0,22240.56836,28628.72461,30437.95703,33090.25391,23489.1582,28359.6875,22639.75586,26448.86719,33814.53906,0,0,"PEPTIDE_71",24,"potential bp",0.979131021]
[85.0867692,656.3362503,0,20965.67188,19879.41016,24172.60547,32836.32813,27873.8125,32001.28125,26682.81055,32592.92773,0,0,0,null,24,"centroid artefact",0.934744287]
[85.09425427,653.8702621,0,10359.2793,11305.41504,15089.9873,29108.33984,19332.71094,18035.15234,11079.95117,0,15028.94629,0,0,null,24,"centroid artefact",0.967494849]
[85.0931481,657.0487442,0,12753.61719,15639.49805,21044.52148,22463.75586,22103.93945,19977.07422,0,26606.08203,18731.46484,0,0,null,24,"centroid artefact",0.958176208]
[85.08461883,655.1657279,0,11175.77539,12971.16406,17194.25977,19756.92383,26311.91992,18510.22266,0,0,17703.09961,0,0,null,24,"centroid artefact",0.942524895]
[129.0790434,652.9613308,0,22532.62695,23090.625,17293.51953,14860.08887,18685.85547,13435.08691,19360.3418,22107.15625,16261.58496,0,0,"HMDB00070,  HMDB00716,  HMDB04226,  HMDB05960",24,"CO2",0.966788423]
[131.140823,657.9839935,0,0,11301.66211,15038.72656,17954.04688,14374.10547,14545.07227,11320.33594,13381.97852,13090.17383,0,0,null,24,"potential bp",0.979039611]
[261.1401463,661.1513401,0,9472.405273,13779.02051,14285.40527,17127.69727,10776.2041,13932.13184,11679.50391,13162.20117,12395.35254,0,0,null,24,"potential bp|C13 isotope #1",0.958809094]
[131.1642948,653.6373359,0,6706.530762,10486.54395,10966.54492,11010.7207,9185.121094,9520.891602,7117.864746,8063.186035,8473.629883,0,0,null,24,"potential bp",0.971864098]
[282.1187382,659.5893419,0,8698.075195,9814.822266,8568.87207,9689.24707,6734.34375,7949.408203,6902.340332,8330.475586,9364.244141,0,0,null,24,"potential bp",0.935815467]
[86.08607936,657.0386624,0,5220.254395,6549.550293,7748.95166,8879.404297,7446.264648,8499.330078,5801.902344,7956.212891,6603.380859,0,0,null,24,"bp|N15 isotope #1",0.942962825]
[251.1016071,578.5016968,0,9914.189453,11870.97754,11314.69531,13420.00391,13355.60352,14650.85449,39906.48438,24073.01172,17123.98242,0,4269239,"HMDB00101,  HMDB01983,  HMDB03254,  DEOXYADENOSINE",25,"bp",0.974605726,1]
[537.5119903,313.7371002,0,3209011.25,3479373.75,2679299.75,3184744.25,3765607.5,2869800.25,2226718,2753584.25,1951619.125,0,8948.942383,"LMSP02010004,  HMDB00790,  HMDB04949",26,"bp",0.981731829,1]
[519.5015965,314.2940033,0,1778407.625,1834898.25,1587458.375,2089897.75,2484324,1598088.625,1288622.25,1807221.75,1270911.375,0,6018.056641,null,26,"517.49+H2",0.982939246]
[368.3442866,315.8818165,0,1821233,1903453.125,1597243.5,1600447.75,1836993,1450358.5,1700177.875,2177912.75,1714812.875,49564.67969,185374.0156,"LMST03020618",26,"fragment?",0.987276597]
[538.5153599,313.1682231,0,1185800.125,1337373.375,960224.4375,1089468.25,1319530.625,1038423.375,802220.125,1036893.5,710177.0625,0,0,null,26,"536.50+H2",0.982563042]
[520.5050562,313.4860026,0,602765.8125,643153.9375,554066.8125,622463.1875,762208.5,511691.9375,420264.0313,674035.5,412445.0938,0,0,null,26,"517.49+H2|C13 isotope #1",0.980233074]
[369.3475775,316.7950911,0,533086.3125,519207.75,491068.8438,435293.6875,508749.5625,375222.2813,472274,650977.6875,481417.4063,13447.97168,48435.80859,null,26,"fragment?|C13 isotope #1",0.987045423]
[551.5274616,314.0914476,0,518092.4375,554837.375,431167.25,469286.5,575052,409044,324998.0625,458945.9688,284876.125,0,0,null,26,"549.51+H2",0.976392129]
[148.01597,309.4109081,0,275413.2813,282479.8438,298963.0938,524178,438942.0938,343788.5938,375976.1875,442609,388223.5938,173667.4219,177819.9375,"CONTAMINANTDB_0043",26,"fragment?",0.974955027]
[662.4452185,312.8165985,0,486998.7813,374405.8125,410207.8125,182851.0938,232737.1563,236940.8594,314817,333703.2813,311415.0625,4061.046143,0,null,26,"potential bp",0.975580996]
[509.481089,311.7489997,0,366282.9688,403509.1875,322505.6563,310955.7188,362817.125,286407,244432.6719,292741.9063,231989.0313,0,0,"HMDB11773,  LMSP02010001",26,"natural alkane chains",0.970428651]
[565.5430661,315.6646695,0,303426.5938,346464.0938,228860.625,256478.8906,302145.25,191230.1563,202551.3594,300747.7813,149499.8594,0,0,"HMDB11763,  HMDB11762,  HMDB00829,  LMSP02010006,  LMSP02020015,  HMDB04950",26,"563.53+H2",0.976309069]
[533.5172807,314.2698907,0,262854.6563,235852.8125,221324.5469,262156.2188,300032.375,206508.7813,175644.625,251328.2344,163434.3438,0,0,null,26,"fragment?",0.977316281]
[491.4703065,312.5352241,0,187128.7813,200705.5625,193936.5,234911.8438,224492.875,161362.875,149991.2188,194594.1406,122465.9375,0,0,null,26,"fragment?",0.97256123]
[663.4486411,313.0043335,0,204986.25,158870.4531,162098.2813,91742.70313,104320.4922,97343.76563,128950.2734,136527.9219,136223.8438,0,0,null,26,"potential bp|C13 isotope #1",0.971462457]
[552.5308966,314.4146661,0,185054.4219,189382.8125,146298.7969,169396.0313,202159.5313,149614.4063,114336.4453,145076.6406,91158.14844,0,0,null,26,"549.51+H2|C13 isotope #1",0.974301023]
[563.5278588,313.4851108,0,153841.5,161184.625,123042.9219,128600.2578,179420.0156,118586,100127.1172,123153.5547,86041.39844,0,0,"HMDB11774,  LMSP02010003,  HMDB04948",26,"565.54-H2",0.969668914]
[523.4964957,313.0168898,0,133024.2656,174341.6406,107803.5469,145649.9063,161724.7813,129562.2031,90136.83594,114791.0859,87155,0,0,null,26,"525.51-H2",0.977152468]
[553.5442041,315.9784478,0,132686.5938,172458,83534.92188,52680.73438,78412.23438,37560.48438,76852.04688,147843.5469,63708.70703,0,0,null,26,"551.53+H2",0.969313837]
[555.5221944,313.7775574,0,169499.3438,162889.1406,145557.625,144165.8594,164120.3906,104274.4766,97595.84375,146082.9844,102559.75,0,0,"HMDB10697,  LMSP02030001",26,"plus h2o",0.976277873]
[547.5326367,316.4186707,0,111451.5313,105379.6953,102946.8359,131261.9375,158269.6563,81942.47656,84704.57813,128933.875,70387.33594,0,0,null,26,"545.52+H2",0.978907884]
[559.4935214,314.0631137,0,101485.1484,149482.3594,130743.2422,129174.3516,154860.75,98390.28906,105828.5703,125988.6406,94862.51563,0,0,null,26,"2M+Na",0.977060713]
[646.4503837,318.3464457,0,127696.8594,76607.09375,73297.03125,128050.4688,128915.6094,104804.2969,64369.01563,79796.35938,69919.09375,0,0,null,26,"potential bp",0.97102669]
[566.5462026,315.2302513,0,112838.5938,126023.2891,83286.10156,0,120786.9609,73597.53906,79834.08594,113067.9844,58601.17188,0,0,null,26,"564.53+H2",0.972031165]
[510.4845053,312.3747796,0,111026.375,115662.6875,106895.4766,102574.0938,125202.0859,106006.0078,75574.42188,100733,70938.17188,0,0,null,26,"natural alkane chains|C13 isotope #1",0.9676983]
[521.5082121,312.8530002,0,102907.8906,90463.24219,88988.28906,120374.7656,123346.7891,89629.38281,72157.07813,97248.66406,74883.55469,0,0,null,26,"517.49+H2|C13 isotope #2",0.975177667]
[505.4860175,313.6456672,0,81749.17969,83564.16406,76366.08594,114536.3438,103175.6328,78035.33594,57838.28125,81139.17969,59837.90234,0,0,null,26,"methanol",0.972870866]
[535.4964954,311.7373284,0,89540.17969,89337.07031,69779.5625,95189.3125,91119.16406,80049.48438,55806.6875,66315.58594,53643.74609,0,0,null,26,"double bond",0.963616636]
[545.516934,314.4080065,0,59253.35938,61266.5,53471.12109,67035.3125,82918.17969,73013.67969,45656.87109,57294.18359,43326.00781,0,0,null,26,"547.53-H2",0.973959988]
[339.3412786,311.9864284,0,43968.9375,80676.08594,28389.05664,61045.28906,51013.49609,49338.77344,0,49715.46875,0,0,0,null,26,"fragment?",0.941938449]
[525.5130575,312.3895569,0,68278.22656,77975.05469,42002.40625,28597.93555,44901.87891,15232.3623,45776.67969,64772.17578,27487.95703,0,0,null,26,"517.49+H2|O18 isotope #3",0.972781008]
[492.4737267,313.3347812,0,65834.32813,67745.07813,62113.60547,69292.76563,76183.95313,55872.68359,52661.26563,60766.95313,43699.28516,0,0,null,26,"fragment?|C13 isotope #1",0.960963289]
[370.3506574,315.0833629,0,56996.78125,56632.70703,55051.30859,50514.77734,71939.75,47697.42188,55686.37109,75478.09375,59101.12109,1630.594727,4841.390137,null,26,"fragment?|C13 isotope #2",0.976961713]
[554.5469812,315.6800028,0,50321.86328,66626.74219,31321.9668,33629.74219,29717.7168,16896.53906,31977.68359,67524.21875,24100.27148,0,0,null,26,"552.53+H2",0.966546487]
[564.5310141,313.466,0,65657.64063,59462.53906,44973.13281,64685.54688,60638.51953,50605.69141,40763.42188,49390.40234,37466.55078,0,0,null,26,"566.55-H2",0.968852375]
[556.5255955,313.4636705,0,60823.78516,61370.6875,49829.81641,51220.55078,65505.55469,40285.61719,34319.88281,56154.375,34592.27734,0,0,null,26,"plus h2o|C13 isotope #1",0.971399519]
[517.4861367,312.0803324,0,40619.16797,42023.71484,36269.38281,52609.88281,63727.85938,40173.625,32364.47461,42653.52734,33102.33984,0,0,null,26,"519.50-H2",0.962675432]
[647.453892,317.7237549,0,58223.96094,35387.05469,29609.89258,0,61507.31641,48892.125,30979.70703,31002.5918,32111.12109,0,0,"HMDB08888,  HMDB08856",26,"potential bp|C13 isotope #1",0.958341751]
[340.2975676,318.1870083,0,60368.25,38000.23828,33108.98047,28351.38281,34098.97266,31329.45898,38772.58203,61337.69141,42438.96094,0,0,"LMFA01060135,  LMFA01060136,  LMFA01060137,  LMFA01060138",26,"fragment?",0.972525624]
[560.4967272,313.4556681,0,32753.24805,56523.21094,48427.08984,46750.05859,60749.20703,41030.27344,34251.10938,47328.58203,35759.08203,0,0,null,26,"2M+Na|C13 isotope #1",0.961529404]
[548.5365679,315.6830037,0,42136.14844,38147.33203,37833.70703,45772.14063,60301.19141,25782.89258,35771.22656,47731.08203,26915.86328,0,0,null,26,"545.52+H2|C13 isotope #1",0.962828448]
[524.4997261,312.2004462,0,44565.3125,53506.05078,42299.62109,56230.29688,57105.88281,39943.28906,35216.5625,42093.03125,31134.50586,0,0,null,26,"525.51-H2|C13 isotope #1",0.972604898]
[664.452126,313.4732225,0,53114.58203,36104.99219,39829.75781,19448.33984,32340.1875,30218.02148,31674.34375,33865.72656,34532.46875,0,0,null,26,"potential bp|C13 isotope #2",0.959174433]
[519.4680551,314.1698761,0,41116.89453,35276.59375,29947.69922,43207.81641,48938.84375,32559.09766,0,34251.25391,25004.17578,0,0,null,26,"fragment?",0.966264885]
[666.5210657,314.3874444,0,37915.05469,46525.88672,30037.13086,19501.80664,25746.77734,22148.89648,34983.9375,48905.37891,34079.85938,0,0,"HMDB07208,  HMDB07433,  HMDB07292,  HMDB07265,  HMDB07264,  HMDB07237,  HMDB07321,  LMGL02010197,  LMGL02010198,  LMGL02010224,  LMGL02010223,  LMGL02010225,  HMDB07741,  HMDB07769,  HMDB07768,  HMDB07712,  HMDB07545,  HMDB07546,  HMDB07516,  HMDB07517,  HMDB07490,  HMDB07461,  HMDB07460,  HMDB07489,  HMDB07684,  HMDB07685,  HMDB07573",26,"potential bp",0.960626449]
[536.5005492,310.7561471,0,27372.52734,35840.01563,25510.29688,0,32105.42578,26576.9668,20838.61133,28105.53516,0,0,0,null,26,"538.52-H2",0.948902451]
[587.3660912,310.8304527,0,30089.08594,34795.74219,28714.28516,22583.17773,22734.60156,34545.84375,26572.51953,23946.07031,26114.30859,4778.713867,15545.91504,null,26,"potential bp",0.949436276]
[537.5565471,313.9936295,0,27872.87109,27974.64258,22036.48828,0,33301.20313,29760.95898,18719.04102,19956.64063,17799.80859,0,0,null,26,"centroid artefact",0.972097304]
[149.0192167,310.77455,0,19682.24023,19866.11719,21128.55078,32195.46094,27862.91992,26107.38281,26526.92773,28525.25586,23960.3457,10983.19727,11316.90723,null,26,"fragment?|C13 isotope #1",0.969343978]
[569.5373144,315.3385086,0,31548.77734,29729.13867,26366.29492,23813.26953,30345.23047,0,15046.11426,27114.08398,17359.79492,0,0,null,26,"563.53+H2|S34 isotope #2",0.958484852]
[93.96571752,313.4758911,0,28184.05664,24850.7168,26272.17383,14358.30762,21083.75195,15168.87012,10555.98145,19422.46484,11402.33594,0,0,null,26,"fragment?",0.976110449]
[549.5124967,313.7685765,0,19135.82227,23625.20508,15850.58105,20234.72461,27372.2207,0,0,18492.11328,13536.17285,0,0,null,26,"551.53-H2",0.9403018]
[92.61204328,314.8670044,0,14928.22168,11881.06055,15667.21582,11353.65918,13484.82129,7090.297363,6461.791992,12481.12402,7474.938477,0,0,null,26,"fragment?",0.978138196]
[81.52614625,309.0738864,0,13964.74414,11184.19629,14912.78809,15067.59082,14429.34082,12397.82129,8062.909668,12619.53418,8853.041016,0,0,null,26,"fragment?",0.965830998]
[190.0457007,310.2840881,0,9605.033203,8020.38623,9087.523438,13879.82422,14212.27734,11316.73242,9243.239258,12082.37695,9904.712891,3482.18042,3467.05542,null,26,"fragment?",0.954126208]
[160.1249898,318.7196723,0,9016.337891,7473.019043,6412.361328,11815.65234,7693.324707,9689.966797,5651.212891,8532.743164,6470.279785,0,0,null,26,"fragment?",0.913101362]
[145.1100691,742.5300049,0,30668.16211,32668.77539,38440.25781,23668.33008,23182.0918,22848.29883,47202.0625,25294.42383,26147.9043,0,3644211.25,"GAMMA-BUTYROBETAINE,  LMFA01100014,  LMFA01100013,  LMFA01100015,  HMDB06831",27,"bp",0.981430474,1]
[145.0432689,743.0130005,0,0,0,0,0,0,0,0,0,0,1650.312134,2508.799316,null,27,"centroid artefact",0.872703978]
[174.1115489,1328.975,0,2484512.75,3109549.5,3228632,3494573,2628735.25,2825337.75,2751307.5,3167819.75,3518137.25,0,7929.398438,"HMDB00517,  HMDB03416,  ARG",28,"bp",0.990885352,1]
[175.1147224,1329.83667,0,165454.1094,202755.1406,210435.0156,221612.5469,166306.7344,183049.0625,171464.2813,207794.1719,231625.9531,0,0,null,28,"bp|C13 isotope #1",0.99122631]
[196.0934746,1327.084446,0,186360.25,215222.3438,229833.0313,212193.4844,180120.2344,184226.3438,164316.2656,187276.4688,210848.9688,0,0,null,28,"2M+Na",0.990461729]
[84.56641327,1328.287774,0,40114.69531,44822.05859,67612.29688,73775.86719,54858.20313,38115.70313,43668.54688,51783.65625,67358.82031,0,0,null,28,"fragment?",0.984822405]
[218.0752778,1327.262261,0,41771.68359,52375.19531,49042.24219,38628.89453,35916.37891,42361.57813,34423.51172,42152.60547,44064.20313,0,0,null,28,"potential bp",0.984567329]
[107.569085,1327.758898,0,29414.03906,32080.58984,46621.61719,40171.5,33236.12891,23596.8125,22347.76563,31139.69336,36793.14844,0,0,null,28,"fragment?",0.976352053]
[175.1082914,1329.484456,0,26752.17969,34487.23438,34259.22266,36694.84375,27779.14453,28018.80859,29236.93555,33436.05078,38630.33984,0,0,null,28,"bp|N15 isotope #1",0.982549152]
[174.1185896,1328.80778,0,18085.55664,24454.32813,27122.52734,25429.83594,23686.57227,21696.79102,20577.7168,20729.17773,24564.68164,0,0,null,28,"centroid artefact",0.98429242]
[299.0903752,1326.575575,0,18667.88867,24368.7793,26980.20898,25370.50781,19550.23438,21884.08594,18563.81055,20703.04297,23997.15039,0,0,null,28,"potential bp",0.978392461]
[289.0615057,1326.921115,0,18856.4375,22343.78906,24764.04883,26900.81055,19865.57422,18445.89258,17805.4668,21071.47656,21823.38672,0,0,null,28,"potential bp",0.979125387]
[174.1170739,1329.662218,0,20129.05469,24493.6543,21022.10156,25287.47852,15610.89258,21219.97461,19079.70898,18789.28711,25508.93164,0,0,null,28,"centroid artefact",0.974697512]
[174.104609,1328.454454,0,19024.05859,25151.45508,21794.90039,19950.71484,19031.55078,21089.77148,17417.26367,22088.32031,24013.11719,0,0,"LMFA06000073",28,"centroid artefact",0.9817751]
[174.1061125,1327.93556,0,19994.59766,24922.99609,22733.9668,23066.625,20005.5,21814.38477,19569.28516,20604.03516,18723.55078,0,0,null,28,"centroid artefact",0.974066665]
[174.103074,1329.648899,0,18057.04297,22519.63672,20727.35938,22128.39844,17601.68359,21037.48242,18741.62305,20032.1543,22894.98828,0,0,null,28,"centroid artefact",0.986684272]
[174.120117,1328.794434,0,16978.60352,22460.63086,21939.20508,19449.98438,19126.00586,22359.28906,18781.36133,20730.94922,22653.48047,0,0,null,28,"centroid artefact",0.984279874]
[174.1216795,1327.773329,0,15314.86816,21558.75,18954.07031,19910.34766,17949.02734,20226.29883,14254.47754,16251.6084,18411.9082,0,0,null,28,"centroid artefact",0.986120305]
[174.1015096,1329.828885,0,15269.57324,18223.55664,20817.8418,19952.77344,15649.10645,19582.86914,17069.10938,18704.8125,20720.43555,0,0,null,28,"centroid artefact",0.98436269]
[174.1232307,1329.663317,0,15450.18164,18525.5625,18434.00195,19238.30469,10877.18164,17914.09375,14353.81934,16037.44727,17770.14453,0,0,null,28,"centroid artefact",0.984292645]
[87.05590051,1327.431125,0,9892.644531,10782.41895,17561.28516,18478.38672,12014.6709,7963.654785,9917.040039,13176.75977,16721.81445,0,0,null,28,"multi-charged (2)",0.973379645]
[294.060816,1327.431125,0,12804.61328,16841.60938,17737.22461,13283.88184,12338.96875,11530.26367,10928.41602,12649.34473,12996.38672,0,0,null,28,"potential bp",0.973913904]
[174.0984038,1328.96224,0,13439.18652,17725.66016,15371.94434,14242.2002,12810.75879,13722.47754,13765.0791,14660.44141,16216.18652,0,0,null,28,"centroid artefact",0.986951167]
[174.1247816,1329.655558,0,12863.00879,17274.29883,17513.09961,16886.2207,13770.33496,15189.50293,12950.62891,13299.72559,16763.07227,0,0,"LMFA01050231,  LMFA01050230,  LMFA01050275,  LMFA01050028,  LMFA01050026,  LMFA01050027,  LMFA01050024,  LMFA01050025",28,"centroid artefact",0.985834252]
[258.0637764,1326.907783,0,12242.63379,15837.5957,14013.86133,15619.69238,12748.84082,12334.72363,12586.09082,14624.7207,16947.5293,0,0,null,28,"potential bp",0.976995154]
[174.1263517,1328.978882,0,12687.35547,16270.70508,14714.81836,14405.60547,12853.87402,13195.67773,11443.57129,13999.77441,14329.57617,0,0,"LMFA01050231,  LMFA01050230,  LMFA01050275,  LMFA01050028,  LMFA01050026,  LMFA01050027,  LMFA01050024,  LMFA01050025",28,"centroid artefact",0.986704425]
[174.0968833,1327.874985,0,11429.89648,14432.49805,14340.46387,0,12074.2793,13114.82324,11974.43555,11727.30078,15763.80957,0,0,null,28,"centroid artefact",0.982355126]
[174.0842651,1328.273343,0,12407.60254,14736.2373,15446.21973,12700.79004,11068.04199,12261.58203,12722.32617,12926.19629,13937.81641,0,0,null,28,"centroid artefact",0.934908378]
[174.1279476,1327.676254,0,10817.24512,14702.59082,14161.01074,0,11769.64063,12330.29297,11898.15234,13573.4209,15096.33594,0,0,null,28,"centroid artefact",0.979543268]
[174.0936754,1328.399994,0,10125.28125,13594.46191,10940.35547,11122.28809,10620.83496,11254.28809,11196.9375,0,14413.37402,0,0,null,28,"centroid artefact",0.975275203]
[174.0921933,1328.798896,0,8968.620117,12743.50488,14300.29688,11889.66016,9604.017578,10853.47559,9001.148438,12993.57227,12487.98828,0,0,null,28,"centroid artefact",0.98003495]
[174.0953005,1327.777791,0,10404.28613,14134.61719,13922.57422,12701.92969,10844.04785,12157.92578,11141.71973,12938.34473,12358.59277,0,0,null,28,"centroid artefact",0.983248654]
[351.0524596,1327.601115,0,11041.16602,13547.2793,12084.28516,13966.88965,11060.4668,10994.26465,10038.80371,12875.72363,13900.11328,0,0,null,28,"potential bp",0.966191053]
[174.1294686,1329.135552,0,10377.98926,13483.13184,13412.34277,13288.12793,10768.65625,13039.79688,10745.88477,13586.85156,12463.44043,0,0,null,28,"centroid artefact",0.982434281]
[294.0700865,1328.116686,0,8437.263672,10324.49512,13271.91211,8370.605469,8983.864258,8427.268555,7899.34668,7977.530273,8877.583984,0,0,null,28,"potential bp",0.971110494]
[174.1325738,1327.611111,0,7976.944336,11566.62695,12961.48242,12715.2832,11422.94531,9352.050781,8671.964844,8994.481445,10991.82617,0,0,null,28,"centroid artefact",0.975503388]
[316.0429272,1328.454454,0,9400.621094,12021.9834,12533.49512,9278.333984,8414.533203,10694.35449,7579.430664,8277.726563,10441.63672,0,0,null,28,"potential bp",0.962450462]
[280.045673,1326.912218,0,10057.05762,11928.66504,11134.81445,11103.78027,9495.292969,9704.591797,9313.285156,11837.60059,11091.05273,0,0,null,28,"potential bp",0.97668152]
[174.1309995,1329.47446,0,10566.81934,11675.8916,11024.91895,10417.03125,10428.21094,10856.22656,9388.286133,10901.96387,10357.67285,0,0,null,28,"centroid artefact",0.979428989]
[174.0890441,1329.472222,0,7762.013672,11538.47559,10130.89258,9301.733398,8903.111328,9755.617188,8235.217773,8771.580078,10797.4707,0,0,"HMDB00893,  HMDB02023,  LMFA01170001",28,"centroid artefact",0.978636279]
[174.0906296,1328.963365,0,9335.193359,9975.588867,10875.96777,9917.583984,8827.318359,9747.739258,9032.830078,10088.74121,9721.885742,0,0,null,28,"centroid artefact",0.982124906]
[316.0518556,1327.774455,0,7452.574219,8655.907227,10331.51855,8619.628906,7010.661133,7575.099609,6154.730957,7650.791992,7958.04541,0,0,null,28,"potential bp",0.963756693]
[176.1152668,1329.995565,0,7235.949707,8806.311523,9771.444336,9296.855469,7228.629395,8407.503906,7317.580566,9712.613281,10159.6875,0,0,null,28,"bp|O18 isotope #1",0.977766929]
[178.0826748,1325.714464,0,6851.584473,9965.839844,9133.510742,9308.920898,7907.390137,9331.075195,6628.649414,8556.943359,10003.20703,0,0,null,28,"potential bp",0.969705522]
[197.0965422,1327.774468,0,8114.243164,9573.796875,9556.532227,8892.208008,6688.612793,8770.792969,7424.643066,7463.432129,8545.332031,0,0,null,28,"2M+Na|C13 isotope #1",0.970619152]
[174.1402816,1330.310013,0,6917.662598,9221.521484,9001.856445,8218.036133,7230.02832,6946.577148,0,8187.328125,9541.192383,0,0,null,28,"centroid artefact",0.980138391]
[254.0515884,1326.406657,0,5994.765137,7506.107422,8975.625977,5815.807617,6642.993652,5456.492676,3732.605469,4442.808594,6086.179688,0,0,null,28,"potential bp",0.965334595]
[129.0899922,1329.661106,0,6346.152832,7979.861816,6543.624023,7127.67627,6411.955566,6048.313965,5940.810059,7957.061035,8495.829102,0,0,null,28,"fragment?",0.964977881]
[291.0585395,1326.054443,0,6608.436523,7131.236328,6825.025879,8123.591309,5276.209961,5381.856934,5164.456055,6772.700684,6892.341309,0,0,null,28,"potential bp|S34 isotope #1",0.971465671]
[174.1434543,1329.320014,0,5717.322266,7209.499512,7956.609863,6857.216309,6182.883789,6812.337891,5394.560059,6767.261719,7676.637207,0,0,null,28,"centroid artefact",0.97460841]
[316.0805017,1327.600003,0,4917.535645,5608.397949,7820.559082,5883.856445,6500.058105,5525.59668,4434.544922,5218.878418,6247.535156,0,0,null,28,"potential bp",0.946908114]
[373.0342388,1326.812531,0,5225.025391,7811.118652,7092.515137,5283.91748,0,5466.314941,4490.631348,5432.974609,5168.977539,0,0,null,28,"potential bp",0.943974168]
[174.1419049,1328.537491,0,5869.544922,0,6787.511719,7488.132813,6994.742676,7691.991211,5780.950195,6796.879395,6745.212402,0,0,null,28,"centroid artefact",0.979878421]
[174.0673659,1328.162506,0,4004.349365,0,5041.310547,7578.32373,3638.445557,4900.890137,4619.698242,4789.754883,5192.73584,0,0,"LMFA01030751,  LMFA01030752",28,"centroid artefact",0.964970174]
[174.0781993,1329.835022,0,0,6871.20752,7074.668457,5694.041504,5152.943848,6789.385254,5427.019043,6505.717285,7576.538574,0,0,null,28,"centroid artefact",0.966573459]
[316.0224408,1325.881271,0,5914.187988,6664.427734,7501.463867,6068.621582,5357.660645,5819.62207,0,6037.392578,6300.00293,0,0,null,28,"potential bp",0.947898789]
[174.1450208,1329.01001,0,6502.304199,7109.495117,7483.797852,6853.505371,6400.167969,0,5781.067871,5730.078125,6749.101074,0,0,null,28,"centroid artefact",0.97194944]
[174.0751379,1329.038757,0,4979.567871,6308.386719,5964.78125,0,5207.160645,4945.156738,4920.782227,5347.845215,7292.266602,0,0,null,28,"centroid artefact",0.966217719]
[174.0766344,1328.280016,0,5117.320801,7192.584473,6703.869141,5860.828613,5320.194336,5917.777832,5538.622559,5666.785645,6333.856445,0,0,null,28,"centroid artefact",0.975422843]
[174.1465677,1328.673752,0,0,6409.142578,6634.102051,6289.450684,5712.068359,6176.535645,4623.884766,5412.948242,7187.07666,0,0,null,28,"centroid artefact",0.977010555]
[174.0797848,1328.454454,0,5658.911621,7015.449707,6668.919922,6603.967285,6047.060547,6428.834473,5817.491699,5870.59082,7021.983887,0,0,"HMDB06240",28,"centroid artefact",0.973257106]
[310.0349889,1327.939996,0,5452.174805,6253.188477,5634.01123,6761.085449,5561.423828,5584.401367,5348.852539,5547.769043,6130.595215,0,0,null,28,"potential bp",0.955133889]
[174.1481282,1329.785714,0,0,6758.372559,6184.475098,5941.750977,5521.82666,0,5147.766113,5461.40332,5949.570313,0,0,null,28,"centroid artefact",0.972431824]
[212.0672187,1326.730008,0,4115.820801,5240.878418,5627.945801,4566.388672,4845.356445,3765.812012,3216.266602,3906.266113,5717.979004,0,0,null,28,"2M+K",0.957400142]
[85.06805982,1329.40625,0,2693.762451,3095.684082,4230.725586,4903.095703,4173.911133,0,2697.050537,3311.966797,3518.694824,0,0,null,28,"fragment?",0.89304677]
[174.0657575,1329.258774,0,0,4684.351563,4639.802246,3942.15918,4072.931641,4149.032715,3549.829346,4454.553223,4700.064453,0,0,null,28,"centroid artefact",0.975411945]
[252.1139945,1330.684435,0,2271.114014,2811.560059,2829.879395,3910.975342,2741.912354,3406.525635,2416.054443,3643.395752,4351.840332,0,0,null,28,"potential bp",0.935903985]
[174.058013,1327.52124,0,0,4141.293945,3676.842285,3747.514893,3165.894531,3671.446533,3342.181396,3971.729492,4340.354004,0,0,null,28,"centroid artefact",0.972606439]
[111.0795564,1327.092217,0,2558.407715,2455.940186,2936.283936,3481.370605,2601.347656,2119.163818,3676.071289,3233.053711,4334.233887,0,0,"HMDB00870",28,"fragment?",0.957356091]
[242.086298,1328.44252,0,3087.859863,4186.352539,4153.855469,0,3172.551514,3567.959473,3016.104248,3837.623291,3788.270996,0,0,null,28,"potential bp",0.931468896]
[174.0564308,1329.440002,0,0,3036.51709,4085.125488,3600.977295,3244.398193,3252.118652,3647.396729,3546.712891,4078.673584,0,0,null,28,"centroid artefact",0.958967039]
[156.1009157,1329.632216,0,2532.423584,3693.793457,3060.907471,3948.646973,2707.141113,2859.878906,2737.064453,3860.33252,3790.504883,0,0,null,28,"minus h2o",0.935806063]
[253.0848281,1326.582235,0,1860.578369,3575.916992,2838.212891,3711.79834,2754.367676,2612.193848,3244.34375,3477.95459,3515.581787,0,0,null,28,"potential bp",0.915732085]
[173.9943715,1329.225725,0,0,2303.120361,2636.824707,2720.701172,0,1948.70459,2375.031738,2355.691406,2631.88208,0,0,null,28,"fragment?",0.885828125]
[727.549623,357.069288,0,2214900,0,1682668.875,2379581.25,3457080.5,2212885.75,2316567.25,2202903.75,0,0,0,"HMDB09115,  HMDB09083,  HMDB09084,  HMDB09050,  HMDB09051,  HMDB09312,  HMDB11349,  HMDB11376,  HMDB11441,  HMDB11440,  HMDB11407,  HMDB11408",29,"bp",0.984501705,1]
[728.5528156,356.6857529,0,996073.125,0,759720.9375,1082174.125,1644243.5,979967.25,1045613.375,980602,829100.1875,0,0,null,29,"730.57-H2",0.985403412]
[730.5686111,355.8480007,0,173315.8281,0,115290.8047,207470.2031,328384.6875,172605.5,0,171259.5938,131881.3438,0,0,null,29,"728.55+H2",0.974890651]
[450.1571559,357.4275581,0,76458.17188,58260.1875,53077.92969,69761.99219,122428.4609,72965.78906,78906.85938,64325.17188,61554.62891,0,0,"PEPTIDE_563",29,"fragment?",0.973206999]
[744.5473288,357.5852509,0,94297.8125,84089.29688,66866.97656,42544.81641,116563.9063,72706.44531,88048.64844,91931.21875,0,0,0,null,29,"potential bp",0.967444427]
[451.1603547,356.629442,0,15600.19434,12262.68066,9180.918945,15976.00879,27149.62695,15150.0166,14482.97852,13498.07324,13278.1748,0,0,null,29,"fragment?|C13 isotope #1",0.94949149]
[225.9441196,1080.236373,277868.375,2227828.75,2465417,2575482,2886952.5,2589007,2577615,2498554.75,2560725.75,2837205.25,0,340089.1563,null,30,"bp",0.993929122,1]
[89.96941098,1081.360008,264520.6563,1056617.125,1155721.125,1307496.25,1413582.875,1337470.875,1170736.125,1226885.625,1250640.75,1405837.75,0,280340,null,30,"fragment?",0.994331923]
[130.9959039,1080.816362,113721.125,767775.5,852016.6875,925064.5625,792644.875,761478,783947.125,716966.125,674170.8125,775893.8125,0,130680.7734,null,30,"fragment?",0.993292691]
[361.9190438,1080.541826,30306.32227,662566.5625,721637.375,805523.0625,811479.5625,722676.5,744895.75,737914.3125,753197.625,811807.5,0,44304.96484,null,30,"potential bp",0.991581501]
[293.9316404,1080.113625,53914.67578,640718.5625,687163.25,752655.125,723200.3125,681091.25,693119.75,650356.5625,659735,715479.6875,0,72039.97656,null,30,"sodium-formate",0.994538238]
[429.9066539,1081.175459,11626.11523,565001.25,636099.0625,678956.625,745405.125,668346.8125,661570.6875,643561.8125,667780.625,744578.875,0,18000.19531,null,30,"potential bp",0.98987144]
[157.956748,1081.576372,75341.14063,380565.4688,384023.4063,473038.8125,512321.8438,494059.4375,402594.5,422122.2188,457657.0625,499721.125,0,81286.5625,null,30,"sodium-formate",0.993400611]
[497.8939277,1080.668994,5208.632813,400288.375,431935.1875,475980.25,472477.0938,427910.7188,459172,431119.5,467387.0938,497031.3125,0,0,null,30,"potential bp",0.991729458]
[565.8809504,1080.027002,0,278727.7813,309983.3125,320550.875,345079.75,315869.4375,332638.5,312063.4063,341526.2813,376866.2813,0,3727.370117,null,30,"potential bp",0.98650412]
[633.8678019,1080.594455,0,205737.2188,244495.0938,246805.6875,265671.125,229427.9688,267695.3438,236697.2813,244244.6719,314981.4063,0,0,null,30,"potential bp",0.983038144]
[701.8543273,1079.926001,0,156031.9531,174233.9844,195448.5,220518.3438,192944.4688,209084.3594,176138.3594,188541.5156,247185.1719,0,1599.391968,null,30,"potential bp",0.985089553]
[769.8410957,1080.147773,0,123313.4766,140335.7188,145799.9063,163718.2656,142683.9688,157658.0625,128636.7734,148660.8438,182313.4375,0,0,null,30,"potential bp",0.979817448]
[419.8776775,1076.942738,11499.7334,110459.2109,112583.8125,130597.6328,148718.6094,131472.1406,129700.125,121606.8438,115493.5234,140308.7344,0,15545.88379,null,30,"potential bp",0.990993047]
[837.8277199,1080.297784,0,88882.78906,110859.9922,113242.5703,131705.9063,104111.8984,129478.0234,100589.2188,112603.6094,140511.1406,0,0,null,30,"potential bp",0.978946709]
[555.8522308,1079.66001,0,70470.73438,72537.08594,79765.9375,93252.5625,89172.92188,86154.73438,70800.1875,83693.45313,91889.38281,0,4272.453125,null,30,"potential bp",0.985475439]
[226.9472676,1079.691806,6585.20752,65550.21094,73991.1875,74370.99219,90267.53906,76085.89063,74435.96875,72024.03906,74489.16406,88926.29688,0,7294.046875,null,30,"bp|C13 isotope #1",0.991606169]
[905.8146221,1081.33667,0,55361.32031,57349.18359,64946.48828,72034.99219,58737.38281,74266.75781,54347.84766,65901.78125,80447.38281,0,0,null,30,"potential bp",0.976001025]
[623.839226,1079.998888,0,58486.29297,59058.36719,65556.02344,74293.41406,63798.86719,76154.14063,62321.02734,64257.49609,78192.13281,0,0,null,30,"potential bp",0.984313003]
[377.8928931,1075.327014,3775.101318,70410.47656,72812.92969,60607.50391,54887.19922,63971.44141,53032.55859,61774.60547,71011.91406,58476.44531,0,0,null,30,"potential bp",0.990730109]
[691.8258119,1078.957777,0,51568.06641,50918.32813,55898.07031,68836.33594,59003.15234,59840.34375,52105.16016,54084.98047,66605.07031,0,0,null,30,"potential bp",0.984349417]
[198.9832111,1081.188897,0,49790.36328,54710.41797,65719.20313,58016,53298.82813,55090.23438,42844.32031,44961.8125,50026.08984,0,0,null,30,"fragment?",0.982808419]
[487.8652025,1080.113,0,48149.63281,48376.63281,55178.56641,61890.76953,57994.87891,58873.47656,49609.40625,54373.75,63169.98828,0,3982.955811,null,30,"potential bp",0.985637019]
[445.8803828,1076.164001,0,55436.16016,61398.78906,51439.33594,48069.57813,53591.44531,42592.48438,51112.48047,54720.94141,48981.57031,0,2795.57373,null,30,"potential bp",0.987160004]
[759.8124835,1079.556668,0,38731.72266,44607.16797,48096.53516,57080.39453,54923.50781,59544.11719,45397,44146.12891,56427.57813,0,0,null,30,"potential bp",0.983371913]
[827.7995575,1081.043335,0,34890.05078,34712.51172,41554.67969,49348.91016,43435.81641,45729.85547,37019.32031,39395.83203,52150.39453,0,0,null,30,"potential bp",0.975266508]
[973.8010975,1080.888902,0,31001.14258,42881.5,40360.75,44272.79297,35836.52734,45218.01172,34573.24609,39307.46484,47969.47266,0,0,null,30,"potential bp",0.973099972]
[421.8745346,1079.813643,3556.807617,33607.29297,32298.91992,36133.01953,38049.58984,36472.73047,36184.85547,36508.69531,39286.36719,43223.65234,0,4278.572266,null,30,"potential bp|N15 isotope #2",0.986130906]
[362.9222342,1082.592004,0,33436.48438,31737.57227,33636.73438,37439.72266,36052.78906,37777.64453,32375.78516,32658.93945,42463.84766,0,1829.831665,null,30,"potential bp|C13 isotope #1",0.986082034]
[353.8871667,1076.377275,6213.105469,32764.77734,34979.79688,42123.92578,42032.08984,39777.23047,39712.48438,34722.46094,35209.60938,40977.55078,0,8359.771484,null,30,"potential bp",0.986653837]
[430.9099179,1080.737779,0,32341.18555,35403.48047,37970.67188,41184.28516,34391.83203,35191.05469,35155.52344,35159.32031,41049.22656,0,0,null,30,"potential bp|C13 isotope #1",0.98422493]
[513.8678943,1075.812229,0,35282.9375,39329.32422,35871.29297,32375.09375,35929.73438,30481.02344,34243.48047,35396.69922,36597.89063,0,0,null,30,"potential bp",0.975295669]
[895.7858947,1080.615005,0,26287.45117,25774.93359,29333.92773,35417.30469,27894.05469,37016.20313,26183.77539,0,34758.28125,0,0,null,30,"potential bp",0.969796903]
[423.8894499,1084.602739,7489.492188,31879.19531,31463.23633,31319.93945,30491.23828,30407.0332,27427.38672,36483.01953,33590.47656,35466.65234,0,9847.353516,null,30,"potential bp|O18 isotope #2",0.983469972]
[299.8879415,1080.208876,9956.291016,32525.0957,29631.02344,0,32497.80469,31874.50391,30751.58398,35193.98438,32011.52734,33555.02344,0,0,null,30,"potential bp",0.986699386]
[498.8972695,1080.151123,0,23364.39063,26884.46094,27523.88477,28735.61719,28399.8418,29471.39844,27756.71289,26996.70508,33104.58984,0,0,null,30,"potential bp|C13 isotope #1",0.984450148]
[581.8548153,1077.017768,0,28053.88672,32079.01953,26119.94727,21474.72852,27170.16211,22339.23633,26303.58203,28598.93555,27472.03711,0,0,null,30,"potential bp",0.975375321]
[1041.788028,1080.744453,0,20610.80078,23413.36133,25025.625,27785.67773,21543.00781,30461.83398,19023.25,24006.96875,29950.66016,0,0,null,30,"potential bp",0.968635857]
[227.9480682,1081.341105,0,19805.1875,22287.77539,23367.73828,29200.69922,23225.18555,25747.58203,22305.94922,25069.01563,27342.53906,0,0,null,30,"bp|O18 isotope #1",0.986210756]
[294.9348498,1080.231812,1912.511475,19840.91211,25460.40625,28476.12695,26845.98242,24542.99414,24685.29102,25180.61914,24538.74414,26953.46094,0,2116.411865,null,30,"sodium-formate|C13 isotope #1",0.987342407]
[367.8759274,1080.65726,5430.746582,24638.74023,26201.43359,23648.68945,23061.33203,25046.23828,25862.95703,27910.95313,25472.04102,27309.51953,0,7544.408691,null,30,"potential bp",0.948729334]
[566.884489,1080.88779,0,19867.14844,22957.22852,24356.28906,24115.10547,22346.44922,26208.58594,21413.74023,23985.32227,27902.72266,0,0,null,30,"potential bp|C13 isotope #1",0.976963753]
[131.999117,1079.965002,0,20025.32031,24789.25391,26461.43555,22251.95703,18771.33008,22582.16797,18836.54883,18797.58789,20967,0,3783.995117,null,30,"fragment?|N15 isotope #1",0.980850325]
[557.8491963,1080.147786,0,22360.68359,20430.57422,23700.01758,24146.21094,22345.59961,25573.62109,23733.61523,21705.08594,25930.90625,0,0,null,30,"potential bp|N15 isotope #2",0.977122811]
[634.8713294,1080.116241,0,18251.39844,19678.04102,21983.3418,22532.08008,19459.33008,24110.5918,20425.33984,0,25287.17773,0,0,null,30,"potential bp|C13 isotope #1",0.966144563]
[503.861468,1085.226671,0,19467.08789,24863.55664,24601.28516,22371.85156,20291.33203,18520.95313,12585.05469,14645.77148,17881.60742,0,0,null,30,"potential bp",0.965558142]
[649.8416278,1077.261246,0,20947.13086,23027.83789,23523.21094,17938.72461,20754.73047,18593.81055,20618.72852,0,20498.16992,0,0,null,30,"potential bp",0.966691313]
[435.8627041,1079.101257,0,16752.34766,0,20636.34766,22710.33789,19550.21875,18553.83203,23316.69336,23095.45703,22981.29883,0,0,null,30,"potential bp",0.946286798]
[625.8363005,1080.144436,0,15359.67969,17703.42188,17950.09961,20285.33008,19152.56836,22434.95313,18817.5332,18028.56445,22739.48828,0,0,null,30,"potential bp|N15 isotope #2",0.96748222]
[489.8620214,1081.039998,0,16429.15234,16773.86328,20602.51367,21841.40625,20858.45508,19409.09375,16689.64453,17152.43359,20249.79297,0,0,null,30,"potential bp|N15 isotope #2",0.973120921]
[717.8283772,1078.953315,0,16288.45313,21759.99219,17916.75586,19394.75195,17757.58398,14535.7334,16621.2207,20643.58008,18328.80859,0,0,null,30,"potential bp",0.967249582]
[702.8579377,1080.740004,0,15415.79297,18316.80273,20867.69922,21591.10938,17600.87305,19726.21094,17655.50781,18331.19531,21380.11523,0,0,null,30,"potential bp|C13 isotope #1",0.97492429]
[770.8447787,1081.139999,0,13608.09375,15946.54199,15780.84375,17784.32227,0,18355.94336,14801.33887,16455.60352,21048.60547,0,0,null,30,"potential bp|C13 isotope #1",0.967439472]
[559.8643122,1081.637777,0,16828.875,15898.00781,16636.66602,16472.14453,17332.25586,15986.80078,21039.7168,19459.85742,19230.94141,0,0,null,30,"potential bp|O18 isotope #2",0.972933416]
[89.96683976,1081.716232,0,7984.629395,12702.86133,13234.05859,20588.85742,12866.39453,13801.00391,0,16368.90625,13598.25391,0,0,null,30,"fragment?",0.929150228]
[693.8230679,1079.859999,0,13766.73145,16674.77539,16214.64258,20578.16992,17202.02734,19592.43945,17120.41406,15687.65625,20065.46094,0,0,null,30,"potential bp|N15 isotope #2",0.97740184]
[225.9338052,1080.734541,1696.992676,15939.34277,18487.08203,18843.96875,16743.90039,19108.72852,19275.24414,19179.7168,20363.86133,20436.36719,0,2176.239014,null,30,"centroid artefact",0.983492203]
[491.8769972,1084.044995,0,17525.60742,15319.04785,15720.1709,18584.7832,17500.32422,16580.5957,18663.85938,18396.44922,17991.07031,0,3421.046143,null,30,"potential bp|O18 isotope #2",0.972103315]
[89.97152136,1081.394995,1817.612305,8164.130371,10030.81152,12432.77637,18250.56641,12435.71777,11651.03418,13421.84668,16460.51953,10144.35645,0,0,null,30,"fragment?",0.889406597]
[785.8148925,1077.167511,0,14608.64258,17922.06445,0,11608.35742,12421.34668,13825.34961,14208.98633,15458.1582,14826.2002,0,0,null,30,"potential bp",0.96169254]
[89.96734999,1080.677002,2673.617188,17258.84766,17172.48047,10572.28418,16699.94922,12686.99219,16466.67578,15382.16797,16309.67578,10886.72852,0,0,null,30,"fragment?",0.938176454]
[627.8512506,1083.457504,0,14230.69141,12185.36035,13877.74805,16088.63672,14767.79395,14170.99512,16057.90039,0,15536.70801,0,0,null,30,"potential bp|O18 isotope #2",0.956029366]
[431.910635,1081.191121,0,11501.00195,12646.96289,12497.0127,15967.93652,13669.16504,13259.78613,11920.15332,12480.53418,14620.75391,0,0,null,30,"potential bp|C13 isotope #2",0.966309263]
[172.0223122,1081.18556,0,11338.86719,14047.74121,14464.03516,10897.99414,12711.51758,14826.67871,9459.516602,10560.3418,10999.21094,0,0,null,30,"fragment?",0.964068385]
[89.97203675,1082.97777,0,13072.20898,8641.922852,11319.16992,13383.42188,12151.40039,9456.421875,14595.2207,13337.21484,11158.17188,0,0,null,30,"fragment?",0.942658975]
[225.9635847,1079.098877,0,11762.97949,12693.00781,13215.20898,7264.902344,12410.81152,14065.37109,12205.58789,10940.47559,14531.07031,0,0,null,30,"centroid artefact",0.985981999]
[571.8505794,1084.333333,0,11053.62598,13545.30176,13382.44043,4707.647949,11096.08203,9960.660156,7196.609375,7811.708984,9752.719727,0,0,null,30,"potential bp",0.94298162]
[695.8376448,1084.043747,0,10661.90234,11344.49219,11929.24707,11478.31348,11738.57813,12436.66895,0,12755.33398,13416.53418,0,0,null,30,"potential bp|O18 isotope #2",0.96673444]
[713.8698619,1076.095554,0,8566.270508,12622.87305,10773.30273,7511.875488,8898.9375,6790.55127,10517.84375,13360.69434,9926.224609,0,0,null,30,"potential bp",0.959237904]
[89.97320811,1079.236654,0,8329.082031,7461.424316,8951.530273,8628.833008,8790.272461,9606.484375,13212.69336,12026.84277,10127.58984,0,0,null,30,"fragment?",0.935249974]
[89.96450866,1082.240017,0,4867.677246,6225.103027,8002.215332,12922.53125,6575.665039,6086.393555,9418.895508,9283.40625,7271.236328,0,0,null,30,"fragment?",0.884830835]
[363.9232508,1081.633328,0,10067.80176,11827.21289,12530.75293,11715.58105,11373.64844,10713.07227,10442.10645,10509.30176,12495.61133,0,0,null,30,"potential bp|C13 isotope #2",0.970311462]
[378.9089682,1083.667292,2560.937012,10981.43164,10303.53906,11060.05371,11325.77051,11591.98145,11540.47266,12263.69238,10125.48242,10155.96289,0,2861.46875,null,30,"potential bp",0.968502037]
[90.97263712,1080.593343,0,9172.583008,10001.2041,10724.19336,11674.11816,10947.29199,10321.24902,8798.988281,10802.27051,11528.13965,0,0,null,30,"fragment?|N15 isotope #1",0.97477616]
[446.8961462,1082.682224,0,8916.170898,9238.293945,9728.989258,11610.5293,10067.79785,9286.416992,11018.42969,9937.741211,11021.89941,0,0,null,30,"potential bp",0.969210018]
[499.8979452,1080.162506,0,0,9997.982422,11020.91113,11589.81348,9372.099609,10838.9668,9716.358398,10248.78223,11380.875,0,0,null,30,"potential bp|C13 isotope #2",0.954465286]
[89.97436952,1082.976227,0,10278.42969,8723.489258,7898.408203,6750.980957,7694.450684,7493.464844,9326.09375,0,11531.87207,0,0,null,30,"fragment?",0.90802945]
[225.968193,1079.247776,0,11092.55957,10823.55371,11194.26172,5662.155762,10934.81836,10963.87402,9634.46582,10043.1875,10726.16406,0,0,null,30,"centroid artefact",0.983606106]
[635.8720516,1080.858749,0,6298.867676,7063.812012,0,8478.270508,7909.416016,7678.688477,7202.367676,7446.867676,10669.14063,0,0,null,30,"potential bp|C13 isotope #2",0.941909841]
[567.8845123,1080.807495,0,7264.079102,0,8361.006836,10309.2041,7715.554688,8377.896484,8087.131348,10664.6709,10232.69238,0,0,null,30,"potential bp|C13 isotope #2",0.93188599]
[89.96510838,1080.807983,2020.265015,7846.995117,6296.286621,6637.34375,6881.19043,7767.825195,6636.166992,10241.07617,10258.17871,6570.14209,0,0,null,30,"fragment?",0.908432542]
[497.8617883,1082.315018,0,7655.435059,8232.054688,7777.216309,9069.620117,0,8879.282227,8196.240234,7962.418945,10059.92969,0,0,null,30,"potential bp",0.958327439]
[225.9842154,1081.334473,0,7386.292969,6992.148438,6259.513184,7932.466797,7582.698242,7422.4375,6127.91748,7084.231445,9751.908203,0,0,null,30,"centroid artefact",0.960959141]
[514.8841021,1082.976685,0,7365.112793,7905.779785,8037.849121,8692.662109,8974.851563,9617.754883,9516.897461,8610.040039,8242.125,0,0,null,30,"potential bp",0.966123121]
[295.9356876,1080.892239,0,6948.443359,8200.064453,9202.216797,8632.598633,8654.268555,9575.404297,8251.62207,7553.849609,9413.618164,0,0,null,30,"sodium-formate|C13 isotope #2",0.964619051]
[729.8022706,1083.300018,0,6889.757813,7929.349121,7102.55957,9343.00293,8282.822266,8537.666016,6555.953613,0,8870.789063,0,0,null,30,"potential bp",0.924517231]
[225.9108864,1081.081253,0,7815.017578,8247.291992,8143.836426,0,8073.25293,8434.988281,7967.61084,7980.011719,8798.618164,0,0,null,30,"centroid artefact",0.973611373]
[225.9796632,1081.041097,0,8055.885254,8749.526367,8474.87207,7000.105469,8515.647461,8077.441895,6283.070313,7704.435059,8174.375,0,0,null,30,"centroid artefact",0.96697999]
[89.97556146,1080.638733,0,4848.980469,4969.185547,6052.016602,5675.620605,0,5047.550293,7882.787109,8042.094727,8691.375977,0,0,null,30,"fragment?",0.891783033]
[565.8508291,1081.637512,0,5469.587891,0,6571.279297,7175.011719,6677.160645,7626.149902,7495.086426,7628.845703,8566.71875,0,0,null,30,"potential bp",0.950262771]
[131.0005036,1080.883328,0,5322.177734,6389.195801,7120.856934,5627.708984,5827.152832,6178.643066,4002.650391,4845.587402,8522.298828,0,0,null,30,"fragment?",0.946314231]
[158.9599133,1082.236667,0,6153.294434,6572.589844,8197.640625,8492.06543,7155.127441,7503.988281,7725.521973,7805.498535,7480.554199,0,0,null,30,"sodium-formate|C13 isotope #1",0.952876694]
[89.96275763,1080.383728,0,4219.45752,4260.674805,6000.906738,6139.231445,8468.679688,0,6259.828125,6543.241211,5105.172363,0,0,null,30,"fragment?",0.877489469]
[225.9016838,1077.550008,0,5813.477539,5960.058594,6669.676758,2297.940186,6451.916016,7086.486816,3966.483398,6767.509277,8423.223633,0,0,null,30,"centroid artefact",0.93247328]
[225.9039997,1079.912491,0,6802.226074,8276.632813,7686.849121,0,6888.888672,7185.094238,8297.261719,7274.304688,8085.647949,0,0,null,30,"centroid artefact",0.958201045]
[89.96331971,1081.789998,0,4618.783203,4665.652344,5879.620605,4876.391113,5696.396973,5631.37793,7813.249023,6510.300781,7729.420898,0,0,null,30,"fragment?",0.892879549]
[582.8719096,1082.296249,0,5958.507324,6219.206543,6102.478027,7405.774902,7168.449707,6959.063965,7616.214844,7271.040527,0,0,0,null,30,"potential bp",0.936993619]
[89.99276269,1080.966232,0,4554.309082,0,5886.821777,7234.873047,6356.458984,6005.493164,7262.241211,6172.214355,6261.056152,0,0,null,30,"fragment?",0.976874392]
[130.9914068,1079.95874,0,5212.416504,6639.01416,6884.145508,5248.625,0,6122.83252,4814.991699,4236.716797,5244.178711,0,0,null,30,"fragment?",0.882120912]
[89.94606024,1079.019986,1288.90564,5278.355957,4438.769043,6649.172363,6567.92041,6171.484375,5423.03125,5983.541016,5249.480957,6673.688965,0,1207.404053,null,30,"fragment?",0.965755181]
[75.19817545,1081.484429,0,5166.474609,5591.994141,5584.724121,6642.1875,6097.052246,5669.825195,5179.027344,5968.875,6272.874512,0,0,null,30,"fragment?",0.983274183]
[225.8833845,1083.27002,0,4945.640625,5571.626465,4969.75,4597.470215,6257.266602,6074.649902,5741.022949,5452.093262,5207.738281,0,0,null,30,"centroid artefact",0.91124634]
[104.0350396,1082.681098,0,4457.677246,5375.520996,6212.55957,3759.292725,2604.387695,3783.779297,2401.60791,2213.685791,2774.330322,0,0,null,30,"fragment?",0.919907252]
[225.9956134,1079.417496,0,3277.257568,4986.682617,5677.483398,4291.675781,5038.021973,4533.146484,4455.358887,0,5781.336426,0,0,null,30,"centroid artefact",0.981147159]
[225.9980714,1079.625015,0,4056.408447,0,4892.118164,2546.440186,4800.234375,5609.180664,4663.851074,4000.7146,4890.195801,0,0,null,30,"centroid artefact",0.968964336]
[131.0014741,1080.196259,0,4654.449707,5474.82666,0,5030.244629,5285.32666,5247.961914,3946.002197,4660.677734,4209.757324,0,0,null,30,"fragment?",0.847840637]
[79.93516096,1079.555556,0,3538.840332,3907.768555,4078.425049,4011.871582,3625.791504,4123.634766,3924.4104,3985.628662,4384.287598,0,0,null,30,"fragment?",0.973402477]
[442.3270761,1079.455002,0,3452.880127,0,3300.66626,3506.761719,3249.017822,4352.395508,3644.67627,4168.813477,3575.299805,0,0,null,30,"potential bp",0.929123887]
[91.97359764,1080.444458,0,2981.091797,3481.21875,3519.382324,4278.23291,3496.468018,3003.238037,4022.790039,4182.234863,3972.288818,0,0,null,30,"fragment?|O18 isotope #1",0.941192859]
[477.3633348,1078.814467,0,3997.191895,4246.049805,3889.51709,3227.72168,3382.758301,3552.12207,3177.113281,2934.200684,3641.545166,0,0,null,30,"potential bp",0.969285524]
[225.8742826,1081.506256,0,0,3690.186768,3391.383301,3611.834229,3442.192383,3989.197266,3541.056152,4121.358887,4166.434082,0,0,null,30,"centroid artefact",0.941824145]
[154.2041372,1081.342244,0,3188.092285,3700.907715,3582.359131,3650.698242,3409.133789,3539.526123,4015.863525,3316.299561,4047.959473,0,0,null,30,"fragment?",0.969885056]
[179.0168105,1078.205566,0,3109.180664,3682.106201,3804.404297,3134.662109,2762.728516,3228.346436,2993.528809,2641.000977,3044.75293,0,0,"CONTAMINANTDB_0059",30,"fragment?",0.960719784]
[159.9608528,1081.448761,0,2308.757324,3591.085205,2602.491699,3522.381592,2287.851807,2287.105469,1751.980835,0,2542.412842,0,0,null,30,"sodium-formate|O18 isotope #1",0.835379121]
[89.89930465,1081.642502,0,2041.293701,0,3537.326416,2633.03418,1998.747559,2188.727783,3042.75293,2040.192871,2397.132568,0,0,null,30,"fragment?",0.872215247]
[138.759701,1080.601101,0,2738.994385,3286.711914,3069.055176,3180.509766,3023.062012,3052.416504,3375.125732,3271.012695,3212.324707,0,0,null,30,"fragment?",0.967194728]
[84.12622851,1080.296685,0,2249.327881,2511.031982,2399.080811,2811.7771,2737.246338,2676.854736,2232.087402,2910.449463,3210.840332,0,0,null,30,"fragment?",0.964168118]
[119.8732034,1083.727478,0,1834.201904,1868.927612,2179.407959,2116.881836,2247.976318,0,1793.687622,2215.385742,2314.342773,0,0,null,30,"fragment?",0.936247125]
[77.31691024,1082.376251,0,1478.880249,1932.182617,2026.143311,1522.217529,1743.175781,0,1708.112549,1851.256348,2191.206787,0,0,null,30,"fragment?",0.931704523]
[74.66563647,1079.10555,0,1743.390991,1430.563232,2012.345459,1878.101563,1483.335327,1671.60144,1687.688843,1648.127686,1638.582397,0,0,null,30,"fragment?",0.947272968]
[704.5780574,477.3975699,0,2479467.25,2838657.75,1978206.625,0,1814086.375,0,2047731.75,2862790.25,1563400.5,0,0,null,31,"bp",0.973588365,1]
[705.585462,474.674547,0,818474.625,912718.5625,569154.5625,415118,608261.3125,294456.5,725514.3125,908079.375,462301.8438,0,0,null,31,"hydrogen",0.977314358]
[718.5970337,474.671441,0,384416.625,453816,260067.0156,214514.7656,339203.9688,144975.375,335731.3125,442325.6563,241189.2813,0,0,null,31,"methylation (-H2O)",0.980625527]
[719.6007185,474.0755514,0,181232.8281,209496.125,121431.7734,103260.7891,159170.6406,71615.99219,159949.1563,187366.375,97283.10938,0,0,null,31,"methylation (-H2O)|C13 isotope #1",0.968700682]
[706.588738,475.2630039,0,172700.5469,208545.0469,123029.625,93129.99219,155610.2188,62287.85156,147980.1875,177625.1719,104622.5469,0,0,null,31,"hydrogen|C13 isotope #1",0.97512903]
[690.5679556,475.2638821,0,175872,203049.8906,158312.9219,88972.6875,141048.3594,71871.39844,145020.0156,194633.1406,110789.7109,0,0,null,31,"fragment?",0.97705507]
[691.5705766,475.8562249,0,71991.10938,93630.76563,59227.08203,42837.37891,54090.55078,30921.83984,62197.46094,81673.59375,46259.69922,0,0,null,31,"fragment?|C13 isotope #1",0.958844134]
[678.5571066,478.0751266,0,45517.55859,53246.23438,36574.65234,28141.14844,0,16797.10938,40249.63281,42530.17188,30319.32227,0,0,null,31,"fragment?",0.960077177]
[345.2838562,476.0721436,0,20707.40234,27194.39063,17642.22266,0,34519.29297,0,39694.56641,42511.14063,23903.6543,0,0,null,31,"fragment?",0.915279821]
[353.2950359,477.2102879,0,28914.81445,24443.38477,0,0,24601.58008,12270.62012,30696.0332,38944.74609,27714.99219,0,0,null,31,"fragment?",0.924511064]
[752.578753,480.2211391,0,27365.95898,26398.24414,21690.83203,0,22700.46289,0,16568.42383,26444.61719,19144.07617,0,0,null,31,"potential bp",0.888472429]
[698.5340832,480.0662048,0,16073.17285,26677.88281,17241.17578,0,0,0,19220.55664,15086.29297,0,0,0,null,31,"fragment?",0.832734517]
[178.3382398,481.9276683,0,9314.347656,9841.014648,8151.210449,0,0,0,8501.258789,9326.082031,7445.826172,0,0,null,31,"fragment?",0.918964108]
[191.1520231,676.4382019,0,2523133.25,1380538.125,1192455.75,727933.5625,1235232.375,684055.5625,1266585.75,1183434,1542414.625,0,15425.6416,null,32,"bp",0.991541587,1]
[192.1552463,677.3360053,0,251284.5156,134015.2031,110741.7891,57411.41406,112519.5938,59645.27344,117951.6094,111359.8672,151028.2344,0,0,null,32,"bp|C13 isotope #1",0.988950414]
[173.1412938,676.4740058,0,22858.83984,9572.486328,9141.49707,5656.606934,11706.49512,6321.22168,11880.6709,10870.3584,12924.58984,0,0,"LMFA01100010,  LMFA01100019",32,"minus h2o",0.96833246]
[213.1336567,674.5413208,0,20176.23438,12968.26953,11829.80273,2399.129639,6444.043945,4218.566406,6883.021484,9433.966797,12306.88086,0,0,null,32,"2M+Na",0.966973776]
[191.1439846,676.0585676,0,16181.62988,0,8930.837891,0,9111.475586,4813.40332,9106.72168,8842.824219,11470.38672,0,0,null,32,"centroid artefact",0.964925271]
[191.1618807,676.4982823,0,14811.91113,0,8044.015137,0,7694.463379,4497.441406,9101.193359,8202.048828,11364.5332,0,0,null,32,"centroid artefact",0.974960676]
[191.1386378,675.8297119,0,12337.88672,0,7430.801758,0,7284.167969,3225.66333,6945.07666,6624.79248,8395.303711,0,0,null,32,"centroid artefact",0.952555367]
[191.135081,676.2831421,0,10239.46191,0,5230.342285,0,6334.521973,2655.193359,6241.731445,5507.685547,6684.803223,0,0,null,32,"centroid artefact",0.934546]
[191.1422437,680.2425079,0,6205.923828,8081.072754,8424.540039,0,8370.307617,4069.903809,9398.891602,8309.429688,9369.760742,0,0,null,32,"centroid artefact",0.983881857]
[191.1331775,678.6472473,0,9318.261719,6339.754883,5665.878418,0,5711.642578,3252.708252,6362.407715,5854.474609,7614.329102,0,0,null,32,"centroid artefact",0.966332309]
[191.1726102,677.8731428,0,8971.054688,0,4821.499023,0,4987.203613,2529.002441,5685.670898,5302.13623,6951.874023,0,0,null,32,"centroid artefact",0.923650692]
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