ID,PEPMASS,RT,ADDUCT_TYPE,FD_simeprevir_190218_MAS011_23.mzXML,FD_simeprevir_190218_MAS011_24.mzXML,FD_simeprevir_190218_MAS011_26.mzXML,FD_simeprevir_190218_MAS011_25.mzXML,Percentage_Ref_T0,Percentage_H2O_T7,Percentage_HCl_T7,Percentage_H2O2_T7,Fold_change_H2O,Fold_change_HCl,Fold_change_H2O2,LOG_H2O,LOG_HCl,LOG_H2O2
Simeprevir_257,373.1962,0.99,M+H,25000,25000,25000,14588228.4628408,0,0,0,2.21,1,1,583.53,0,0,9.18866301835284
Simeprevir_159,179.0404,0.87,M+H,25000,25000,32429118.2671104,25000,0,0,2.33,0,1,1297.16,1,0,10.341140726449,0
Simeprevir_182,369.2011,1.2,M+H,25000,25000,2836263.32859766,25000,0,0,0.2,0,1,113.45,1,0,6.82591279878497,0
Simeprevir_160,181.0282,1.07,M+H,25000,25000,49487603.7810322,25000,0,0,3.56,0,1,1979.5,1,0,10.9509203520301,0
Simeprevir_180,351.1906,3.67,M+H:M+Na:M+K,25000,25000,66571695.2023965,25000,0,0,4.79,0,1,2662.87,1,0,11.3787662832695,0
Simeprevir_269,588.2542,4.36,M+H,25000,25000,25000,1706021.42273145,0,0,0,0.26,1,1,68.24,0,0,6.09254574154357
Simeprevir_143,235.1802,4.3,M+H,25000,392752614.970922,25000,25000,0,26.05,0,0,15710.1,1,1,13.9394047434435,0,0
Simeprevir_263,515.2526,4.63,M+H,25000,25000,25000,13039916.0334375,0,0,0,1.98,1,1,521.6,0,0,9.02680005934372
Simeprevir_259,470.1947,4.63,M+H,25000,25000,25000,22896670.0945097,0,0,0,3.47,1,1,915.87,0,0,9.83899902427022
Simeprevir_191,499.2577,5.09,M+H,25000,25000,25826616.484628,25000,0,0,1.86,0,1,1033.06,1,0,10.0127083328521,0
Simeprevir_185,454.1999,5.09,M+H,25000,25000,44877022.9704083,25000,0,0,3.23,0,1,1795.08,1,0,10.8098324256638,0
Simeprevir_28,251.1849,5.39,M+H,14533782.4832559,14606923.3197695,15084428.4086865,17935929.7787461,0.95,0.97,1.09,2.72,1.01,1.04,1.23,0.0143552929770701,0.0565835283663675,0.298658315564515
Simeprevir_292,685.2527,5.59,M+H,25000,25000,25000,4722674.46871094,0,0,0,0.72,1,1,188.91,0,0,7.56155526295974
Simeprevir_248,160.9013,5.85,M+H,25000,25000,25000,120519453.513029,0,0,0,18.26,1,1,4820.78,0,0,12.2350508774016
Simeprevir_284,671.2732,6.11,M+H,25000,25000,25000,34612367.3502636,0,0,0,5.24,1,1,1384.49,0,0,10.4351389179968
Simeprevir_141,160.9013,6.15,M+H,25000,134647995.122019,25000,25000,0,8.93,0,0,5385.92,1,1,12.3949770855265,0,0
Simeprevir_318,786.2824,6.42,M+H,25000,25000,25000,12003751.6887168,0,0,0,1.82,1,1,480.15,0,0,8.90734136737938
Simeprevir_253,317.0948,6.47,M+H,25000,25000,25000,15061241.7604531,0,0,0,2.28,1,1,602.45,0,0,9.23469770041964
Simeprevir_306,719.2947,6.75,M+H,25000,25000,25000,1931053.17669629,0,0,0,0.29,1,1,77.24,0,0,6.27127625917593
Simeprevir_53,339.1536,6.58,M+H,10280208.2099326,8989852.4035791,6497868.78092774,25000,0.67,0.6,0.47,0,0.87,0.63,0,-0.200912693925996,-0.666576266274808,-1
Simeprevir_279,657.312,7.01,M+H,25000,25000,25000,4875624.29470899,0,0,0,0.74,1,1,195.02,0,0,7.60747827488413
Simeprevir_15,160.9012,7.19,M+H,135396278.893097,25000,123891522.529267,25000,8.83,0,8.91,0,0,0.92,0,-1,-0.120294233717712,-1
Simeprevir_303,711.2682,7.44,M+H,25000,25000,25000,38594363.1756348,0,0,0,5.85,1,1,1543.77,0,0,10.5922421120243
Simeprevir_335,836.2594,7.6,M+H,25000,25000,25000,5532664.911501,0,0,0,0.84,1,1,221.31,0,0,7.78992483126367
Simeprevir_266,584.2415,7.47,M+H,25000,25000,25000,29985868.9780859,0,0,0,4.54,1,1,1199.43,0,0,10.2281332475459
Simeprevir_234,783.2711,7.83,M+H,25000,25000,14116846.1472568,25000,0,0,1.02,0,1,564.67,1,0,9.14126417508556,0
Simeprevir_25,235.18,7.87,M+H,509303013.436141,25000,25000,25000,33.22,0,0,0,0,0,0,-1,-1,-1
Simeprevir_227,709.2634,8.09,M+H,25000,25000,2751573.66897266,25000,0,0,0.2,0,1,110.06,1,0,6.78214642355464,0
Simeprevir_211,665.299,8.09,M+H:M+Na,25000,25000,123743762.923993,25000,0,0,8.9,0,1,4949.75,1,0,12.2731399446284,0
Simeprevir_218,670.2783,8.19,M+H:M+NH4,25000,25000,16125883.0504463,13364238.9129443,0,0,1.16,2.02,1,645.04,534.57,0,9.33324481699638,9.06223506576637
Simeprevir_307,729.2322,8.22,M+H,25000,25000,25000,3140654.99468752,0,0,0,0.48,1,1,125.63,0,0,6.97303720562177
Simeprevir_282,669.2939,8.23,M+H:M+Na:M+K,25000,25000,25000,511265199.624191,0,0,0,77.45,1,1,20450.61,0,0,14.3198562560099
Simeprevir_205,653.2991,8.33,M+H:M+Na,25000,25000,41797674.6929306,197265617.359594,0,0,3.01,29.89,1,1671.91,7890.62,0,10.707281472961,12.945922948118
Simeprevir_239,831.2204,8.53,M+H,25000,25000,2663445.92502246,25000,0,0,0.19,0,1,106.54,1,0,6.73525137578642,0
Simeprevir_231,768.3082,8.49,M+H:M+Na:M+K,25000,25000,143782126.905328,25000,0,0,10.34,0,1,5751.29,1,0,12.4896698699138,0
Simeprevir_336,844.2413,8.77,M+H,25000,25000,25000,2915846.78036036,0,0,0,0.44,1,1,116.63,0,0,6.86579512140335
Simeprevir_315,782.2872,8.84,M+H,25000,25000,25000,25084084.3811122,0,0,0,3.8,1,1,1003.36,0,0,9.9706236144706
Simeprevir_328,814.2769,9.06,M+H,25000,25000,25000,65097862.95959,0,0,0,9.86,1,1,2603.91,0,0,11.3464638695721
Simeprevir_316,784.303,8.92,M+H:M+Na,25000,25000,25000,149170563.464384,0,0,0,22.6,1,1,5966.82,0,0,12.5427465406861
Simeprevir_129,782.2875,9.21,M+H,9689028.93651964,15470742.1461279,3026022.75082909,25000,0.63,1.03,0.22,0,1.6,0.31,0,0.678071905112638,-1.68965987938785,-1
Simeprevir_170,315.1154,9.2,M+H,25000,25000,1599403833.11204,25000,0,0,115.07,0,1,63976.15,1,0,15.9652465551379,0
Simeprevir_334,830.2722,9.54,M+H,25000,25000,25000,7978520.50721387,0,0,0,1.21,1,1,319.14,0,0,8.31804563256628
Simeprevir_322,798.2821,9.34,M+H:M+Na,25000,25000,25000,88384610.7660644,0,0,0,13.39,1,1,3535.38,0,0,11.7876495759773
Simeprevir_226,707.2269,9.68,M+H,25000,25000,1586442.39825392,25000,0,0,0.11,0,1,63.46,1,0,5.98777561614291,0
Simeprevir_113,647.2886,9.71,M+H:M+Na:M+K,20487543.1581524,28920298.4989336,979251516.849066,21757070.4719572,1.34,1.92,70.45,3.3,1.41,47.8,1.06,0.495695162624069,5.57893871309339,0.0840642647884745
Simeprevir_313,772.3025,9.88,M+H,25000,25000,25000,20117369.5989532,0,0,0,3.05,1,1,804.69,0,0,9.65228929399769
Simeprevir_49,327.0774,9.84,M+H,27495371.6815176,27985559.0745273,27497778.1916973,28073895.1530488,1.79,1.86,1.98,4.25,1.02,1,1.02,0.0285691521967709,0,0.0285691521967709
Simeprevir_123,736.2817,10.07,M+H,6782611.99410062,10598246.5661738,10376060.3590567,25000,0.44,0.7,0.75,0,1.56,1.53,0,0.641546029087524,0.613531652917927,-1
Simeprevir_100,541.1275,10.13,M+H,68078655.3859912,25000,25000,25000,4.44,0,0,0,0,0,0,-1,-1,-1
Simeprevir_132,810.2361,10.4,M+H,2372538.20278907,3933394.94571875,25000,25000,0.15,0.26,0,0,1.66,0.01,0.01,0.7311832415722,-6.64385618977472,-6.64385618977472
Simeprevir_124,750.2972,10.42,M+H:M+Na:M+K,1532997419.36434,1507827650.05831,1389904425.80843,660082009.482417,100,100,100,100,0.98,0.91,0.43,-0.0291463456595165,-0.136061549576028,-1.21759143507263
Simeprevir_320,788.2742,10.35,M+H:M+Na,25000,25000,25000,32339752.9834375,0,0,0,4.9,1,1,1293.59,0,0,10.3371647159841
Simeprevir_332,828.2148,10.58,M+H,25000,25000,25000,4230820.71518945,0,0,0,0.64,1,1,169.23,0,0,7.40284153255129
Simeprevir_309,766.2919,10.58,M+H,25000,25000,25000,526954742.586114,0,0,0,79.83,1,1,21078.19,0,0,14.3634633665371
Simeprevir_272,635.2886,10.63,M+H:M+Na,25000,25000,25000,61342632.6916714,0,0,0,9.29,1,1,2453.71,0,0,11.2607490339543
Simeprevir_314,779.2881,10.79,M+H,25000,25000,25000,2406872.88776174,0,0,0,0.36,1,1,96.27,0,0,6.58901438522824
Simeprevir_203,652.2672,10.84,M+H,25000,25000,21155081.9719385,17244637.9577881,0,0,1.52,2.61,1,846.2,689.79,0,9.72485487546899,9.43001340373588
Simeprevir_78,448.2896,11.22,M+H,18721471.0395517,19795908.2842302,19918986.5715859,20241205.0211883,1.22,1.31,1.43,3.07,1.06,1.06,1.08,0.0840642647884745,0.0840642647884745,0.111031312388744
Simeprevir_219,673.2339,11.52,M+H,25000,25000,7366928.12289748,25000,0,0,0.53,0,1,294.68,1,0,8.20300533751198,0
Simeprevir_217,670.2332,11.52,M+H,25000,25000,56865772.438881,25000,0,0,4.09,0,1,2274.63,1,0,11.1514161747745,0
Simeprevir_59,363.3098,11.55,M+H:M+NH4,15198002.3689668,14871051.4166279,12101933.5867354,12967944.8596153,0.99,0.99,0.87,1.96,0.98,0.8,0.85,-0.0291463456595165,-0.321928094887362,-0.234465253637023
Simeprevir_115,661.3043,11.86,M+H,39482979.5350101,38266496.808703,25000,19158122.5050648,2.58,2.54,0,2.9,0.97,0,0.49,-0.0439433475875971,-1,-1.02914634565952
Simeprevir_118,675.3197,12.11,M+H,12156415.7088945,11375626.6562032,25000,25000,0.79,0.75,0,0,0.94,0,0,-0.0892673380970874,-1,-1
Simeprevir_94,531.4069,12.2,M+H:M+Na:M+K,77353494.6951072,74778118.8194491,76805878.6878772,76720003.2117674,5.05,4.96,5.53,11.62,0.97,0.99,0.99,-0.0439433475875971,-0.0144995696951151,-0.0144995696951151
Simeprevir_111,610.1834,12.47,M+H,30305402.8722275,25000,31621677.5262607,25000,1.98,0,2.28,0,0,1.04,0,-1,0.0565835283663675,-1
Simeprevir_240,896.7687,12.74,M+H,25000,25000,8901955.64406542,25000,0,0,0.64,0,1,356.08,1,0,8.47605759567754,0
Simeprevir_76,426.3077,12.75,M+H,22754367.8182773,18041475.6716113,10694003.0656006,25045344.6092656,1.48,1.2,0.77,3.79,0.79,0.47,1.1,-0.340075441597622,-1.08926733809709,0.137503523749935
Simeprevir_337,850.2499,12.93,M+H,25000,25000,25000,10752608.0203242,0,0,0,1.63,1,1,430.1,0,0,8.74852832105729
Simeprevir_120,684.2025,12.92,M+H,27060584.8066065,25000,25000,25000,1.77,0,0,0,0,0,0,-1,-1,-1
Simeprevir_308,736.5421,13.21,M+H,25000,25000,25000,1294772.37790625,0,0,0,0.2,1,1,51.79,0,0,5.69460165335612
Simeprevir_154,144.982,13.22,M+H,1166445162.10096,25000,1124141713.91973,25000,76.09,0,80.88,0,0,0.96,0,-1,-0.0588936890535686,-1
Simeprevir_116,663.4525,13.23,M+H:M+NH4,12792850.7603769,13820083.3743204,12019375.6292071,13288579.0845723,0.83,0.92,0.86,2.01,1.08,0.94,1.04,0.111031312388744,-0.0892673380970874,0.0565835283663675
Simeprevir_121,702.2123,13.44,M+H,5038509.7463203,25000,25000,25000,0.33,0,0,0,0,0,0,-1,-1,-1
Simeprevir_7,122.0963,13.34,M+H,212233532.227106,215901770.454843,25000,25000,13.84,14.32,0,0,1.02,0,0,0.0285691521967709,-1,-1
Simeprevir_72,419.3149,13.77,M+H,8021065.66579006,8862090.25858396,7775877.21956834,7762838.10907617,0.52,0.59,0.56,1.18,1.1,0.97,0.97,0.137503523749935,-0.0439433475875971,-0.0439433475875971
Simeprevir_136,144.982,13.72,M+H,25000,1114357290.45641,25000,25000,0,73.9,0,0,44574.29,1,1,15.4439241976659,0,0
Simeprevir_246,146.9802,14.06,M+H,25000,25000,25000,512784497.674651,0,0,0,77.68,1,1,20511.38,0,0,14.3241369387578
Simeprevir_244,144.982,14.06,M+H,25000,25000,25000,1100884110.93431,0,0,0,166.78,1,1,44035.36,0,0,15.4263748398764
Simeprevir_91,522.5966,14.37,M+H,36474095.5988916,31013051.343249,25000,18391926.601751,2.38,2.06,0,2.79,0.85,0,0.5,-0.234465253637023,-1,-1
Simeprevir_5,118.0862,14.38,M+H,192869248.592157,191983556.902785,186575838.061801,184407377.964617,12.58,12.73,13.42,27.94,1,0.97,0.96,0,-0.0439433475875971,-0.0588936890535686