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[Test] Update expected targeted group report
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| label,metaGroupId,groupId,goodPeakCount,medMz,medRt,maxQuality,adductName,isotopeLabel,compound,compoundId,formula,expectedRtDiff,ppmDiff,parent,091215_120i,091215_120M,091215_240i,091215_240M | ||
| ,,,,,,,,,,,,,,,,,, | ||
| ,1,1,2,744.083984,15.300,0.848416,[M-H]-,,NADPH,C00005,C21H30N7O17P3,0.430,0.164055,744.083984,882.56,18673.54,151.35,13228.21 | ||
| ,2,2,3,742.068970,13.746,0.845761,[M-H]-,,NADP+,C00006,C21H28N7O17P3,0.124,1.069251,742.068970,6972.12,2921.91,6356.76,3592.14 | ||
| ,3,3,4,664.118164,14.158,0.850288,[M-H]-,,NADH,C00004,C21H29N7O14P2,0.018,1.010946,664.118164,41983.84,30107.70,36564.28,25501.31 | ||
| ,4,4,4,662.102295,9.154,0.850258,[M-H]-,,NAD+,C00003,C21H27N7O14P2,0.534,0.645288,662.102295,81500.41,99945.72,61535.02,82957.80 | ||
| ,5,5,4,611.145264,12.859,0.842596,[M-H]-,,glutathione disulfide,C00127,C20H32N6O12S2,0.081,0.898832,611.145264,1017899.56,436036.00,896482.75,318093.34 | ||
| ,6,6,4,606.074829,13.362,0.844086,[M-H]-,,UDP-N-acetyl-glucosamine,C00043,C17H27N3O17P2,0.218,0.906352,606.074829,556604.88,2056128.38,334132.50,1116935.25 | ||
| ,7,7,4,588.075195,13.598,0.844506,[M-H]-,,ADP-D-glucose,C00498,C16H25N5O15P2,0.542,0.415152,588.075195,5625.41,2939.55,2684.50,2630.66 | ||
| ,8,8,4,579.027466,15.045,0.852425,[M-H]-,,UDP-D-glucuronate,C00167,C15H22N2O18P2,0.365,0.737869,579.027466,98845.26,284669.31,44145.23,190055.83 | ||
| ,9,9,4,565.048401,13.327,0.849099,[M-H]-,,UDP-D-glucose,C00029,C15H24N2O17P2,0.113,1.188195,565.048401,44525.26,22858.23,23342.28,18302.36 | ||
| ,10,10,4,521.983765,15.288,0.840116,[M-H]-,,GTP,C00044,C10H16N5O14P3,0.348,0.701576,521.983765,8500.61,7639.16,6851.19,7691.29 | ||
| ,11,11,4,505.988770,15.307,0.837705,[M-H]-,,dGTP,C00002,C10H16N5O13P3,0.153,0.603128,505.988770,417301.78,322857.97,333463.22,369335.03 | ||
| ,12,12,4,505.988770,15.307,0.836232,[M-H]-,,ATP,C00002,C10H16N5O13P3,0.367,0.603128,505.988770,417904.34,323451.78,333996.09,369917.25 | ||
| ,13,13,4,482.961578,15.178,0.832068,[M-H]-,,UTP,C00075,C9H15N2O15P3,0.368,0.631885,482.961578,107116.66,62587.32,73016.12,46369.21 | ||
| ,14,14,4,481.977692,15.041,0.845013,[M-H]-,,CTP,C00063,C9H16N3O14P3,0.141,0.949762,481.977692,15115.23,8590.77,13124.17,7824.15 | ||
| ,15,15,4,445.053223,5.775,0.849775,[M-H]-,,CDP-ethanolamine,C00570,C11H20N4O11P2,0.605,0.274283,445.053223,7987.58,32074.55,6135.56,24349.91 | ||
| ,16,16,4,440.132660,14.108,0.842787,[M-H]-,,folate,C00504,C19H19N7O6,0.508,0.554698,440.132660,266601.09,470906.72,238687.50,450968.25 | ||
| ,17,17,4,426.022522,14.093,0.850350,[M-H]-,,dGDP,C00008,C10H15N5O10P2,0.093,0.859605,426.022522,57907.93,31141.87,42104.57,41180.70 | ||
| ,18,18,4,426.022522,14.093,0.850326,[M-H]-,,ADP,C00008,C10H15N5O10P2,0.293,0.859605,426.022522,57907.93,31141.87,42104.57,41180.70 | ||
| ,19,19,4,402.995361,13.693,0.849609,[M-H]-,,UDP,C00015,C9H14N2O12P2,0.117,1.060177,402.995361,27020.99,12839.44,19312.56,11079.16 | ||
| ,20,20,4,383.114929,6.659,0.846217,[M-H]-,,S-adenosyl-L-homocysteine,C00021,C14H20N6O5S,0.441,1.593132,383.114929,2961.26,5325.42,2770.14,3904.22 | ||
| ,21,21,4,383.114929,6.659,0.846217,[M-H]-,,S-adenosyl-L-homoCysteine,C00021,C14H20N6O5S,0.659,1.593132,383.114929,2961.26,5325.42,2770.14,3904.22 | ||
| ,22,22,4,375.131348,12.676,0.846903,[M-H]-,,riboflavin,C00255,C17H20N4O6,0.576,0.894870,375.131348,5442.90,4724.84,3407.84,4541.27 | ||
| ,23,23,4,346.056122,11.576,0.845109,[M-H]-,,AMP,C00020,C10H14N5O7P,0.276,0.881869,346.056122,6695.27,7099.65,6491.91,9012.78 | ||
| ,24,24,4,346.056061,11.576,0.844561,[M-H]-,,dGMP,C00362,C10H14N5O7P,0.576,0.705495,346.056061,6695.27,7099.65,6491.91,9012.78 | ||
| ,25,25,3,337.054993,17.246,0.847385,[M-H]-,,aminoimidazole carboxamide ribonucleotide,C04677,C9H15N4O8P,-1.000,1.448667,337.054993,2339.30,5560.70,3094.10,5536.11 | ||
| ,26,26,4,333.052063,4.231,0.844221,[M-H]-,,Nicotinamide ribotide,C00455,C11H15N2O8P,-1.000,8.246773,333.052063,11629.11,1170.99,12402.79,2351.40 | ||
| ,27,27,4,323.028809,10.159,0.846400,[M-H]-,,UMP,C00105,C9H13N2O9P,0.159,0.661313,323.028809,23384.11,46443.60,20183.51,45018.39 | ||
| ,28,28,4,306.076447,7.953,0.771215,[M-H]-,,glutathione,C00051,C10H17N3O6S,0.253,0.299117,306.076447,54037.61,7708.35,43702.20,3833.87 | ||
| ,29,29,4,300.049255,7.413,0.842273,[M-H]-,,N-acetyl-glucosamine-1/6-phosphate,C04256|C00357,C8H16NO9P,0.113,0.915378,300.049255,5266.64,7917.90,5018.64,5877.55 | ||
| ,30,30,4,282.084290,4.696,0.848404,[M-H]-,,guanosine,C00387,C10H13N5O5,0.696,0.324558,282.084290,1835.54,16730.44,1062.32,8695.23 | ||
| ,31,31,4,267.073364,3.900,0.847643,[M-H]-,,inosine,C00294,C10H12N4O5,0.400,0.457066,267.073364,4204.34,47131.75,4519.95,14334.93 | ||
| ,32,32,4,259.022858,6.610,0.845980,[M-H]-,,hexose-phosphate,C00085,C6H13O9P,0.390,1.531638,259.022858,16205.05,5919.41,17662.62,4363.08 | ||
| ,33,33,4,259.022858,6.610,0.846057,[M-H]-,,glucose-6-phosphate,C00085,C6H13O9P,0.240,1.531638,259.022858,16205.05,5919.41,17662.62,4363.08 | ||
| ,34,34,4,259.022858,6.610,0.845276,[M-H]-,,glucose-1-phosphate,C00103,C6H13O9P,0.690,1.531638,259.022858,16205.05,5919.41,17662.62,4363.08 | ||
| ,35,35,4,259.022858,6.610,0.845980,[M-H]-,,fructose-6-phosphate,C00085,C6H13O9P,0.590,1.531638,259.022858,16205.05,5919.41,17662.62,4363.08 | ||
| ,36,36,4,233.093338,16.103,0.849811,[M-H]-,,5-methoxytryptophan,HMDB02339,C12H14N2O3,-1.000,0.720084,233.093338,27939.03,45197.56,22273.72,45224.69 | ||
| ,37,37,4,218.103439,11.267,0.843394,[M-H]-,,pantothenate,C00864,C9H17NO5,0.267,0.209884,218.103439,2979971.00,3568407.75,2761242.25,3567893.25 | ||
| ,38,38,4,203.082520,7.801,0.842092,[M-H]-,,tryptophan,C00078|C00525|C00806,C11H12N2O2,0.301,0.375679,203.082520,1156109.88,1431124.38,1129159.12,1251335.62 | ||
| ,39,39,4,195.051025,5.223,0.847473,[M-H]-,,D-gluconate,C00257,C6H12O7,0.223,0.000000,195.051025,18852.34,16056.72,16480.35,15096.47 | ||
| ,40,40,4,191.019867,13.761,0.839543,[M-H]-,,citrate,C00158,C6H8O7,0.161,0.718926,191.019867,192550.17,211454.20,199764.58,203495.33 | ||
| ,41,41,4,191.019867,13.761,0.839543,[M-H]-,,citrate/isocitrate,C00158|C00311,C6H8O7,0.161,0.718926,191.019867,192550.17,211454.20,199764.58,203495.33 | ||
| ,42,42,4,191.019867,13.761,0.839543,[M-H]-,,isocitrate,C00311,C6H8O7,0.161,0.718926,191.019867,192550.17,211454.20,199764.58,203495.33 | ||
| ,43,43,4,188.056610,13.095,0.847499,[M-H]-,,N-acetyl-glutamate,C00624,C7H11NO5,0.095,0.892534,188.056610,7141.19,3226.45,4843.04,2655.45 | ||
| ,44,44,4,184.001572,8.132,0.848914,[M-H]-,,3-phospho-serine,C01005,C3H8NO6P,0.068,0.414637,184.001572,2745.48,17995.16,4922.69,37260.56 | ||
| ,45,45,4,179.035095,14.260,0.828733,[M-H]-,,hydroxyphenylpyruvate,C01179,C9H8O4,0.680,0.596596,179.035095,6357.64,6791.14,6054.00,6542.86 | ||
| ,46,46,4,173.009277,13.742,0.848656,[M-H]-,,aconitate,C00417|C02341,C6H6O6,0.258,0.617375,173.009277,12709.38,12721.07,13404.29,15148.84 | ||
| ,47,47,4,164.071609,4.117,0.841597,[M-H]-,,phenylalanine,C00079,C9H11NO2,0.317,0.558004,164.071609,3638638.75,4749022.50,3356013.25,4681728.50 | ||
| ,48,48,4,160.061340,4.075,0.849096,[M-H]-,,Aminoadipic acid,C00956,C6H11NO4,0.855,1.239300,160.061340,7892.20,17023.04,6025.17,11474.00 | ||
| ,49,49,2,158.118729,15.856,0.706995,[M-H]-,,2-Aminooctanoic acid,HMDB00991,C8H17NO2,-1.000,0.482511,158.118729,4395.37,5514.79,4753.67,4442.94 | ||
| ,50,50,4,146.045807,4.243,0.841146,[M-H]-,,glutamate,C00025,C5H9NO4,0.043,0.522397,146.045807,973313.44,1339022.38,873441.00,1065245.38 | ||
| ,51,51,1,134.047150,3.046,0.637597,[M-H]-,,adenine,C00147,C5H5N5,0.454,0.569157,134.047150,6543.81,4106.18,4560.60,4212.54 | ||
| ,52,52,4,133.014343,12.760,0.826989,[M-H]-,,malate,C00149|C00497|C00711,C4H6O5,0.060,0.688293,133.014343,71390.71,43524.04,70007.82,25841.06 | ||
| ,53,53,4,132.030167,4.418,0.842569,[M-H]-,,aspartate,C00049,C4H7NO4,0.368,0.462282,132.030167,528688.69,496005.75,400910.91,385517.88 | ||
| ,54,54,3,131.071442,13.518,0.673211,[M-H]-,,Hydroxyisocaproic acid,HMDB00746,C6H12O3,0.622,0.582079,131.071442,4968.39,4778.95,5475.26,4322.76 | ||
| ,55,55,4,130.050934,8.067,0.850852,[M-H]-,,N-Acetyl-L-alanine,C01073,C5H9NO3,0.097,0.234659,130.050934,111473.44,22904.18,78975.35,24207.28 | ||
| ,56,56,4,129.019440,13.750,0.832921,[M-H]-,,Citraconic acid,C02226,C5H6O4,0.460,0.827872,129.019440,20756.22,26330.78,20195.87,21313.19 | ||
| ,57,57,3,119.017166,12.760,0.786211,[M-H]-,,3-S-methylthiopropionate,C08276,C4H8O2S,0.840,0.512826,119.017166,3269.12,414.07,7409.26,262.97 | ||
| ,58,58,4,117.019440,11.572,0.848000,[M-H]-,,succinate,C00042,C4H6O4,0.028,0.912768,117.019440,8597.74,2913.72,9066.23,3650.39 | ||
| ,59,59,4,117.019440,11.572,0.847979,[M-H]-,,Methylmalonic acid,C02170,C4H6O4,0.148,0.912768,117.019440,8597.74,2913.72,9066.23,3650.39 | ||
| ,60,60,4,116.071693,3.179,0.709097,[M-H]-,,betaine,C00719,C5H11NO2,-1.000,0.065730,116.071693,10440.87,16851.24,11019.00,24218.08 | ||
| ,61,61,2,116.071732,4.578,0.573376,[M-H]-,,betaine,C00719,C5H11NO2,-1.000,0.262920,116.071732,4224.52,7466.07,5911.78,12214.56 | ||
| ,62,62,4,116.050568,7.793,0.851699,[M-H]-,,indole,C16074,C8H7N,0.293,0.065742,116.050568,91341.80,119902.55,91143.41,105119.59 | ||
| ,63,63,4,115.040146,13.388,0.835932,[M-H]-,,2-keto-isovalerate,C00141,C5H8O3,0.328,0.663195,115.040146,56192.06,33378.34,63645.05,35886.30 | ||
| ,64,64,4,115.003769,12.752,0.832641,[M-H]-,,fumarate,C00122,C4H4O4,0.748,0.729745,115.003769,63309.67,46337.05,57026.37,22755.52 | ||
| ,65,65,4,102.056015,4.247,0.843406,[M-H]-,,4-aminobutyrate,C00334,C4H9NO2,0.247,0.373785,102.056015,640761.00,898292.31,581157.31,708712.31 | ||
| ,66,66,4,102.056023,4.247,0.843646,[M-H]-,,dimethylglycine,C01026,C4H9NO2,-1.000,0.299028,102.056023,641087.25,898690.56,581157.31,708712.31 | ||
| ,67,67,4,89.024429,7.687,0.683025,[M-H]-,,lactate,C00186|C00256|C01432,C3H6O3,0.737,0.085700,89.024429,23471.64,13285.42,22060.74,12055.61 | ||
| ,68,68,4,87.008751,8.601,0.796583,[M-H]-,,pyruvate,C00022,C3H4O3,0.211,0.175371,87.008751,24856.07,19315.33,18611.26,15058.89 | ||
| ,1,1,2,744.083984,15.300,0.848416,[M-H]-,,NADPH,C00005,C21H30N7O17P3,0.429851,0.164055,744.083984,882.56,18673.54,151.35,13228.21 | ||
| ,2,2,3,742.068970,13.746,0.845761,[M-H]-,,NADP+,C00006,C21H28N7O17P3,0.123775,1.069251,742.068970,6972.12,2921.91,6356.76,3592.14 | ||
| ,3,3,4,664.118164,14.158,0.850288,[M-H]-,,NADH,C00004,C21H29N7O14P2,0.017525,1.010946,664.118164,41983.84,30107.70,36564.28,25501.31 | ||
| ,4,4,4,662.102295,9.154,0.850258,[M-H]-,,NAD+,C00003,C21H27N7O14P2,0.533534,0.645288,662.102295,81500.41,99945.72,61535.02,82957.80 | ||
| ,5,5,4,611.145264,12.859,0.842596,[M-H]-,,glutathione disulfide,C00127,C20H32N6O12S2,0.081000,0.898832,611.145264,1017899.56,436036.00,896482.75,318093.34 | ||
| ,6,6,4,606.074829,13.362,0.844086,[M-H]-,,UDP-N-acetyl-glucosamine,C00043,C17H27N3O17P2,0.218350,0.805646,606.074829,556604.88,2056128.38,334132.50,1116935.25 | ||
| ,7,7,4,588.075195,13.598,0.844506,[M-H]-,,ADP-D-glucose,C00498,C16H25N5O15P2,0.542251,0.311364,588.075195,5625.41,2939.55,2684.50,2630.66 | ||
| ,8,8,4,579.027466,15.045,0.852425,[M-H]-,,UDP-D-glucuronate,C00167,C15H22N2O18P2,0.364725,0.737869,579.027466,98845.26,284669.31,44145.23,190055.83 | ||
| ,9,9,4,565.048401,13.327,0.849099,[M-H]-,,UDP-D-glucose,C00029,C15H24N2O17P2,0.112625,1.080177,565.048401,44525.26,22858.23,23342.28,18302.36 | ||
| ,10,10,4,521.983765,15.288,0.840116,[M-H]-,,GTP,C00044,C10H16N5O14P3,0.348426,0.701576,521.983765,8500.61,7639.16,6851.19,7691.29 | ||
| ,11,11,4,505.988770,15.307,0.837705,[M-H]-,,dGTP,C00002,C10H16N5O13P3,0.152551,0.542815,505.988770,417301.78,322857.97,333463.22,369335.03 | ||
| ,12,12,4,505.988770,15.307,0.836232,[M-H]-,,ATP,C00002,C10H16N5O13P3,0.367450,0.542815,505.988770,417904.34,323451.78,333996.09,369917.25 | ||
| ,13,13,4,482.961578,15.178,0.832068,[M-H]-,,UTP,C00075,C9H15N2O15P3,0.368001,0.631885,482.961578,107116.66,62587.32,73016.12,46369.21 | ||
| ,14,14,4,481.977692,15.041,0.845013,[M-H]-,,CTP,C00063,C9H16N3O14P3,0.140950,0.886445,481.977692,15115.23,8590.77,13124.17,7824.15 | ||
| ,15,15,4,445.053223,5.775,0.849775,[M-H]-,,CDP-ethanolamine,C00570,C11H20N4O11P2,0.604529,0.205712,445.053223,7987.58,32074.55,6135.56,24349.91 | ||
| ,16,16,4,440.132660,14.108,0.842787,[M-H]-,,folate,C00504,C19H19N7O6,0.508024,0.554698,440.132660,266601.09,470906.72,238687.50,450968.25 | ||
| ,17,17,4,426.022522,14.093,0.850350,[M-H]-,,dGDP,C00008,C10H15N5O10P2,0.092775,0.859605,426.022522,57907.93,31141.87,42104.57,41180.70 | ||
| ,18,18,4,426.022522,14.093,0.850326,[M-H]-,,ADP,C00008,C10H15N5O10P2,0.292775,0.859605,426.022522,57907.93,31141.87,42104.57,41180.70 | ||
| ,19,19,4,402.995361,13.693,0.849609,[M-H]-,,UDP,C00015,C9H14N2O12P2,0.117075,1.060177,402.995361,27020.99,12839.44,19312.56,11079.16 | ||
| ,20,20,4,383.114929,6.659,0.846217,[M-H]-,,S-adenosyl-L-homocysteine,C00021,C14H20N6O5S,0.440779,1.593132,383.114929,2961.26,5325.42,2770.14,3904.22 | ||
| ,21,21,4,383.114929,6.659,0.846217,[M-H]-,,S-adenosyl-L-homoCysteine,C00021,C14H20N6O5S,0.659221,1.593132,383.114929,2961.26,5325.42,2770.14,3904.22 | ||
| ,22,22,4,375.131348,12.676,0.846903,[M-H]-,,riboflavin,C00255,C17H20N4O6,0.576224,0.894870,375.131348,5442.90,4724.84,3407.84,4541.27 | ||
| ,23,23,4,346.056122,11.576,0.845109,[M-H]-,,AMP,C00020,C10H14N5O7P,0.275800,0.881869,346.056122,6695.27,7099.65,6491.91,9012.78 | ||
| ,24,24,4,346.056061,11.576,0.844561,[M-H]-,,dGMP,C00362,C10H14N5O7P,0.575800,0.705495,346.056061,6695.27,7099.65,6491.91,9012.78 | ||
| ,25,25,3,337.054993,17.246,0.847385,[M-H]-,,aminoimidazole carboxamide ribonucleotide,C04677,C9H15N4O8P,NA,1.448667,337.054993,2339.30,5560.70,3094.10,5536.11 | ||
| ,26,26,4,333.052063,4.231,0.844221,[M-H]-,,Nicotinamide ribotide,C00455,C11H15N2O8P,NA,8.155141,333.052063,11629.11,1170.99,12402.79,2351.40 | ||
| ,27,27,4,323.028809,10.159,0.846400,[M-H]-,,UMP,C00105,C9H13N2O9P,0.159300,0.661313,323.028809,23384.11,46443.60,20183.51,45018.39 | ||
| ,28,28,4,306.076447,7.953,0.771215,[M-H]-,,glutathione,C00051,C10H17N3O6S,0.252633,0.299117,306.076447,54037.61,7708.35,43702.20,3833.87 | ||
| ,29,29,4,300.049255,7.413,0.842273,[M-H]-,,N-acetyl-glucosamine-1/6-phosphate,C04256|C00357,C8H16NO9P,0.113141,0.813669,300.049255,5266.64,7917.90,5018.64,5877.55 | ||
| ,30,30,4,282.084290,4.696,0.848404,[M-H]-,,guanosine,C00387,C10H13N5O5,0.696442,0.432744,282.084290,1835.54,16730.44,1062.32,8695.23 | ||
| ,31,31,4,267.073364,3.900,0.847643,[M-H]-,,inosine,C00294,C10H12N4O5,0.399550,0.571333,267.073364,4204.34,47131.75,4519.95,14334.93 | ||
| ,32,32,4,259.022858,6.610,0.845980,[M-H]-,,hexose-phosphate,C00085,C6H13O9P,0.390275,1.531638,259.022858,16205.05,5919.41,17662.62,4363.08 | ||
| ,33,33,4,259.022858,6.610,0.846057,[M-H]-,,glucose-6-phosphate,C00085,C6H13O9P,0.240275,1.531638,259.022858,16205.05,5919.41,17662.62,4363.08 | ||
| ,34,34,4,259.022858,6.610,0.845276,[M-H]-,,glucose-1-phosphate,C00103,C6H13O9P,0.690275,1.531638,259.022858,16205.05,5919.41,17662.62,4363.08 | ||
| ,35,35,4,259.022858,6.610,0.845980,[M-H]-,,fructose-6-phosphate,C00085,C6H13O9P,0.590275,1.531638,259.022858,16205.05,5919.41,17662.62,4363.08 | ||
| ,36,36,4,233.093338,16.103,0.849811,[M-H]-,,5-methoxytryptophan,HMDB02339,C12H14N2O3,NA,0.720084,233.093338,27939.03,45197.56,22273.72,45224.69 | ||
| ,37,37,4,218.103439,11.267,0.843394,[M-H]-,,pantothenate,C00864,C9H17NO5,0.267374,0.209884,218.103439,2979971.00,3568407.75,2761242.25,3567893.25 | ||
| ,38,38,4,203.082520,7.801,0.842092,[M-H]-,,tryptophan,C00078|C00525|C00806,C11H12N2O2,0.300846,0.375679,203.082520,1156109.88,1431124.38,1129159.12,1251335.62 | ||
| ,39,39,4,195.051025,5.223,0.847473,[M-H]-,,D-gluconate,C00257,C6H12O7,0.222621,0.000000,195.051025,18852.34,16056.72,16480.35,15096.47 | ||
| ,40,40,4,191.019867,13.761,0.839543,[M-H]-,,citrate,C00158,C6H8O7,0.161449,0.718926,191.019867,192550.17,211454.20,199764.58,203495.33 | ||
| ,41,41,4,191.019867,13.761,0.839543,[M-H]-,,citrate/isocitrate,C00158|C00311,C6H8O7,0.161449,0.718926,191.019867,192550.17,211454.20,199764.58,203495.33 | ||
| ,42,42,4,191.019867,13.761,0.839543,[M-H]-,,isocitrate,C00311,C6H8O7,0.161449,0.718926,191.019867,192550.17,211454.20,199764.58,203495.33 | ||
| ,43,43,4,188.056610,13.095,0.847499,[M-H]-,,N-acetyl-glutamate,C00624,C7H11NO5,0.095099,0.892534,188.056610,7141.19,3226.45,4843.04,2655.45 | ||
| ,44,44,4,184.001572,8.132,0.848914,[M-H]-,,3-phospho-serine,C01005,C3H8NO6P,0.068250,0.414637,184.001572,2745.48,17995.16,4922.69,37260.56 | ||
| ,45,45,4,179.035095,14.260,0.828733,[M-H]-,,hydroxyphenylpyruvate,C01179,C9H8O4,0.680301,0.596596,179.035095,6357.64,6791.14,6054.00,6542.86 | ||
| ,46,46,4,173.009277,13.742,0.848656,[M-H]-,,aconitate,C00417|C02341,C6H6O6,0.257574,0.705571,173.009277,12709.38,12721.07,13404.29,15148.84 | ||
| ,47,47,4,164.071609,4.117,0.841597,[M-H]-,,phenylalanine,C00079,C9H11NO2,0.316888,0.558004,164.071609,3638638.75,4749022.50,3356013.25,4681728.50 | ||
| ,48,48,4,160.061340,4.075,0.849096,[M-H]-,,Aminoadipic acid,C00956,C6H11NO4,0.854942,1.143969,160.061340,7892.20,17023.04,6025.17,11474.00 | ||
| ,49,49,2,158.118729,15.856,0.706995,[M-H]-,,2-Aminooctanoic acid,HMDB00991,C8H17NO2,NA,0.482511,158.118729,4395.37,5514.79,4753.67,4442.94 | ||
| ,50,50,4,146.045807,4.243,0.841146,[M-H]-,,glutamate,C00025,C5H9NO4,0.042717,0.522397,146.045807,973313.44,1339022.38,873441.00,1065245.38 | ||
| ,51,51,1,134.047150,3.046,0.637597,[M-H]-,,adenine,C00147,C5H5N5,0.454412,0.455326,134.047150,6543.81,4106.18,4560.60,4212.54 | ||
| ,52,52,4,133.014343,12.760,0.826989,[M-H]-,,malate,C00149|C00497|C00711,C4H6O5,0.060000,0.688293,133.014343,71390.71,43524.04,70007.82,25841.06 | ||
| ,53,53,4,132.030167,4.418,0.842569,[M-H]-,,aspartate,C00049,C4H7NO4,0.368113,0.462282,132.030167,528688.69,496005.75,400910.91,385517.88 | ||
| ,54,54,3,131.071442,13.518,0.673211,[M-H]-,,Hydroxyisocaproic acid,HMDB00746,C6H12O3,0.622251,0.582079,131.071442,4968.39,4778.95,5475.26,4322.76 | ||
| ,55,55,4,130.050934,8.067,0.850852,[M-H]-,,N-Acetyl-L-alanine,C01073,C5H9NO3,0.096942,0.234659,130.050934,111473.44,22904.18,78975.35,24207.28 | ||
| ,56,56,4,129.019440,13.750,0.832921,[M-H]-,,Citraconic acid,C02226,C5H6O4,0.460050,0.827872,129.019440,20756.22,26330.78,20195.87,21313.19 | ||
| ,57,57,3,119.017166,12.760,0.786211,[M-H]-,,3-S-methylthiopropionate,C08276,C4H8O2S,0.840000,0.512826,119.017166,3269.12,414.07,7409.26,262.97 | ||
| ,58,58,4,117.019440,11.572,0.848000,[M-H]-,,succinate,C00042,C4H6O4,0.028000,0.912768,117.019440,8597.74,2913.72,9066.23,3650.39 | ||
| ,59,59,4,117.019440,11.572,0.847979,[M-H]-,,Methylmalonic acid,C02170,C4H6O4,0.148000,0.912768,117.019440,8597.74,2913.72,9066.23,3650.39 | ||
| ,60,60,4,116.071693,3.179,0.709097,[M-H]-,,betaine,C00719,C5H11NO2,NA,0.065730,116.071693,10440.87,16851.24,11019.00,24218.08 | ||
| ,61,61,2,116.071732,4.578,0.573376,[M-H]-,,betaine,C00719,C5H11NO2,NA,0.262920,116.071732,4224.52,7466.07,5911.78,12214.56 | ||
| ,62,62,4,116.050568,7.793,0.851699,[M-H]-,,indole,C16074,C8H7N,0.293221,0.000000,116.050568,91341.80,119902.55,91143.41,105119.59 | ||
| ,63,63,4,115.040146,13.388,0.835932,[M-H]-,,2-keto-isovalerate,C00141,C5H8O3,0.328300,0.663195,115.040146,56192.06,33378.34,63645.05,35886.30 | ||
| ,64,64,4,115.003769,12.752,0.832641,[M-H]-,,fumarate,C00122,C4H4O4,0.747601,0.729745,115.003769,63309.67,46337.05,57026.37,22755.52 | ||
| ,65,65,4,102.056015,4.247,0.843406,[M-H]-,,4-aminobutyrate,C00334,C4H9NO2,0.246529,0.373785,102.056015,640761.00,898292.31,581157.31,708712.31 | ||
| ,66,66,4,102.056023,4.247,0.843646,[M-H]-,,dimethylglycine,C01026,C4H9NO2,NA,0.299028,102.056023,641087.25,898690.56,581157.31,708712.31 | ||
| ,67,67,4,89.024429,7.687,0.683025,[M-H]-,,lactate,C00186|C00256|C01432,C3H6O3,0.737054,0.171400,89.024429,23471.64,13285.42,22060.74,12055.61 | ||
| ,68,68,4,87.008751,8.601,0.796583,[M-H]-,,pyruvate,C00022,C3H4O3,0.210696,0.175371,87.008751,24856.07,19315.33,18611.26,15058.89 |