| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks |
|---|
| | | | | | |
|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,1.362029403);(38.01510062,1.10548814);(39.02292522,1.992632627);(42.03382302,0.7879512961);(44.04947222,0.8056618518);(51.01034922,0.8880412072);(52.01817382,1.46138347);(65.02599842,1.475277594);(66.03382302,0.9889399264);(67.04164762,1.869152845);(68.04947222,1.772749402);(69.02091252,0.7185815436);(78.03382302,0.9027101535);(91.00526332,0.8539759804);(93.02091252,1.710584968);(93.05729682,8.898066249);(94.01616112,0.9481410253);(94.02873712,2.096208864);(94.06512142,3.974350332);(95.03656172,1.787767088);(96.03181032,0.8005059326);(107.0365617,1.344171838);(108.0443863,0.889793696);(110.0474595,1.481989619);(111.0552841,0.8859278695);(118.0525454,7.407319402);(119.06037,6.759883067);(120.0318103,2.110725181);(121.0396349,2.805222583);(136.0631087,35.97469958);(137.0659756,3.140067264) | | Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,1.231882211);(38.01510062,1.276728682);(39.02292522,2.09827512);(51.01034922,0.8940713266);(52.01817382,0.8454401771);(65.02599842,1.444204433);(66.03382302,1.268651732);(67.04164762,1.953927604);(68.04947222,1.650648197);(91.00526332,0.8204638457);(93.02091252,1.555518718);(93.05729682,6.415512559);(94.02873712,1.32000099);(94.06512142,1.875023683);(95.03656172,1.692214693);(107.0365617,1.180644505);(108.0443863,0.793866303);(110.0474595,1.310979473);(111.0552841,0.8770102135);(118.0525454,5.935668635);(119.06037,4.610449277);(120.0318103,1.483632797);(121.0396349,2.14253747);(136.0631087,32.68266216);(137.0659756,2.852720349) | | LC-MS/MS | Quattro_QQQ | Positive | low | View Spectrum | (92.0,1.788);(94.0,5.268);(137.0,100.0) | | LC-MS/MS | Quattro_QQQ | Positive | med | View Spectrum | (53.0,20.954);(65.0,19.243);(67.0,19.658);(78.0,65.374);(79.0,7.716);(80.0,4.93);(92.0,53.638);(94.0,100.0);(137.0,16.653) | | LC-MS/MS | Quattro_QQQ | Positive | high | View Spectrum | (39.0,19.573);(41.0,27.578);(42.0,14.91);(51.0,35.894);(52.0,50.893);(53.0,44.763);(65.0,52.942);(66.0,44.452);(67.0,26.386);(78.0,100.0);(79.0,60.741);(92.0,42.547);(93.0,34.335);(94.0,17.722) | | LC-MS/MS | LC-ESI-QQ (API3000, Applied Biosystems) | Positive | Not Available | View Spectrum | (41.2,0.001001001);(55.0,0.001001001);(58.5,0.001001001);(60.2,0.001001001);(63.3,0.001001001);(69.8,0.001001001);(72.9,0.001001001);(75.2,0.001001001);(75.9,0.001001001);(76.9,0.001001001);(78.2,0.001001001);(78.9,0.001001001);(80.7,0.001001001);(83.2,0.001001001);(86.8,0.001001001);(87.5,0.001001001);(88.6,0.001001001);(91.8,0.001001001);(94.1,0.002002002);(101.9,0.001001001);(104.9,0.008008008);(106.6,0.001001001);(108.1,0.001001001);(109.9,0.001001001);(119.4,0.001001001);(119.9,0.002002002);(137.1,1.0);(138.0,0.001001001) | | LC-MS/MS | LC-ESI-QQ (API3000, Applied Biosystems) | Positive | Not Available | View Spectrum | (52.8,0.001001001);(60.1,0.001001001);(64.9,0.001001001);(66.8,0.001001001);(70.2,0.001001001);(72.7,0.001001001);(74.4,0.001001001);(77.2,0.001001001);(78.0,0.007007007);(79.3,0.001001001);(80.0,0.002002002);(80.5,0.001001001);(82.3,0.001001001);(84.3,0.001001001);(92.1,0.046046046);(93.2,0.002002002);(94.1,0.1261261261);(95.0,0.001001001);(96.3,0.002002002);(106.1,0.006006006);(108.1,0.007007007);(109.1,0.002002002);(110.1,0.011011011);(119.3,0.002002002);(119.9,0.007007007);(135.2,0.001001001);(137.2,1.0);(138.1,0.002002002) | | LC-MS/MS | LC-ESI-QQ (API3000, Applied Biosystems) | Positive | Not Available | View Spectrum | (40.9,0.001001001);(41.7,0.001001001);(42.1,0.002002002);(43.8,0.002002002);(50.9,0.001001001);(53.2,0.015015015);(54.3,0.002002002);(55.9,0.001001001);(59.8,0.001001001);(65.1,0.029029029);(66.0,0.002002002);(67.1,0.0580580581);(68.1,0.006006006);(70.1,0.001001001);(76.9,0.02002002);(77.9,0.2602602603);(79.0,0.03003003);(80.2,0.038038038);(82.1,0.003003003);(84.9,0.001001001);(90.9,0.001001001);(91.9,0.4444444444);(93.2,0.0880880881);(94.1,1.0);(94.8,0.001001001);(96.1,0.038038038);(102.9,0.001001001);(105.1,0.001001001);(106.1,0.019019019);(106.9,0.001001001);(108.2,0.032032032);(109.2,0.01001001);(110.1,0.0700700701);(112.1,0.001001001);(117.5,0.001001001);(119.0,0.017017017);(120.1,0.009009009);(135.3,0.001001001);(137.1,0.4084084084);(138.0,0.003003003) | | LC-MS/MS | LC-ESI-QQ (API3000, Applied Biosystems) | Positive | Not Available | View Spectrum | (39.1,0.004004004);(41.1,0.026026026);(42.2,0.022022022);(44.0,0.012012012);(45.1,0.001001001);(51.2,0.029029029);(52.1,0.014014014);(53.1,0.1351351351);(54.2,0.002002002);(56.3,0.001001001);(65.1,0.3483483483);(66.1,0.0750750751);(66.9,0.2222222222);(68.1,0.027027027);(68.9,0.001001001);(76.6,0.004004004);(77.1,0.0640640641);(78.0,0.9459459459);(79.1,0.4474474474);(80.2,0.1391391391);(82.1,0.005005005);(84.0,0.001001001);(84.8,0.001001001);(90.1,0.003003003);(91.2,0.004004004);(92.1,0.6536536537);(93.2,0.3443443443);(94.1,1.0);(94.9,0.005005005);(96.1,0.0860860861);(103.2,0.004004004);(103.4,0.001001001);(106.3,0.012012012);(108.0,0.013013013);(109.1,0.005005005);(110.3,0.0610610611);(112.3,0.001001001);(118.2,0.002002002);(118.9,0.02002002);(120.8,0.002002002);(134.9,0.002002002);(137.2,0.0500500501) | | LC-MS/MS | LC-ESI-QQ (API3000, Applied Biosystems) | Positive | Not Available | View Spectrum | (39.3,0.031031031);(41.0,0.0940940941);(42.1,0.0580580581);(43.8,0.018018018);(51.1,0.1371371371);(52.0,0.1291291291);(53.0,0.1901901902);(63.1,0.003003003);(65.2,0.6116116116);(66.0,0.3243243243);(66.9,0.2482482482);(68.0,0.03003003);(76.2,0.007007007);(77.1,0.0610610611);(78.1,0.9279279279);(78.9,1.0);(80.1,0.2022022022);(92.1,0.4044044044);(93.3,0.3123123123);(94.2,0.3173173173);(96.4,0.0550550551);(110.1,0.02002002);(118.3,0.003003003);(119.0,0.004004004);(137.3,0.004004004) | | LC-MS/MS | LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) | Positive | Not Available | View Spectrum | (78.037,0.0930930931);(92.0527,0.1911911912);(94.0681,0.4664664665);(137.0715,1.0) | | LC-MS/MS | LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) | Positive | Not Available | View Spectrum | (65.0396,0.2132132132);(67.0538,0.1131131131);(78.0349,0.4604604605);(79.0422,0.2932932933);(92.0505,0.5105105105);(93.0583,0.2822822823);(94.0662,1.0);(96.0446,0.1091091091);(137.0715,0.2612612613) | | LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (41.2,0.013154);(55.0,0.08251);(58.5,0.005979);(60.2,0.019133);(63.3,0.010762);(69.8,0.005979);(72.9,0.034678);(75.2,0.017937);(75.9,0.021524);(76.9,0.060986);(78.2,0.027503);(78.9,0.009566);(80.7,0.004783);(83.2,0.049028);(86.8,0.025112);(87.5,0.009566);(88.6,0.008371);(91.8,0.071748);(94.1,0.223615);(101.9,0.026308);(104.9,0.826298);(106.6,0.019133);(108.1,0.015545);(109.9,0.035874);(119.4,0.044245);(119.9,0.197307);(137.1,100.0);(138.0,0.01435) | | LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (52.8,0.009505);(60.1,0.054651);(64.9,0.014257);(66.8,0.099798);(70.2,0.038018);(72.7,0.007128);(74.4,0.009505);(77.2,0.06178);(78.0,0.719971);(79.3,0.019009);(80.0,0.206724);(80.5,0.009505);(82.3,0.014257);(84.3,0.019009);(92.1,4.604966);(93.2,0.247119);(94.1,12.591185);(95.0,0.023761);(96.3,0.163954);(106.1,0.594036);(108.1,0.705715);(109.1,0.211477);(110.1,1.114411);(119.3,0.242367);(119.9,0.66532);(135.2,0.066532);(137.2,100.0);(138.1,0.194844) | | LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (40.9,0.097317);(41.7,0.05561);(42.1,0.222438);(43.8,0.166829);(50.9,0.048658);(53.2,1.480606);(54.3,0.17378);(55.9,0.041707);(59.8,0.027805);(65.1,2.912554);(66.0,0.250243);(67.1,5.852913);(68.1,0.569999);(70.1,0.05561);(76.9,1.974142);(77.9,26.032254);(79.0,3.009871);(80.2,3.788405);(82.1,0.333658);(84.9,0.05561);(90.9,0.11817);(91.9,44.480745);(93.2,8.772418);(94.1,100.0);(94.8,0.139024);(96.1,3.850966);(102.9,0.062561);(105.1,0.027805);(106.1,1.911581);(106.9,0.132073);(108.2,3.246212);(109.2,0.966217);(110.1,7.020715);(112.1,0.048658);(117.5,0.027805);(119.0,1.730849);(120.1,0.938412);(135.3,0.076463);(137.1,40.796608);(138.0,0.257194) | | LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (39.1,0.39878);(41.1,2.556885);(42.2,2.181562);(44.0,1.196341);(45.1,0.117288);(51.2,2.861834);(52.1,1.40746);(53.1,13.558527);(54.2,0.234577);(56.3,0.117288);(65.1,34.811166);(66.1,7.506451);(66.9,22.237861);(68.1,2.721088);(68.9,0.070373);(76.6,0.422238);(77.1,6.403941);(78.0,94.628196);(79.1,44.733756);(80.2,13.933849);(82.1,0.539526);(84.0,0.093831);(84.8,0.093831);(90.1,0.258034);(91.2,0.39878);(92.1,65.32958);(93.2,34.459301);(94.1,100.0);(94.9,0.492611);(96.1,8.562046);(103.2,0.375323);(103.4,0.093831);(106.3,1.172883);(108.0,1.290171);(109.1,0.469153);(110.3,6.075534);(112.3,0.140746);(118.2,0.234577);(118.9,2.017359);(120.8,0.187661);(134.9,0.234577);(137.2,5.019939) | | LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (39.3,3.076923);(41.0,9.440559);(42.1,5.804196);(43.8,1.818182);(51.1,13.706294);(52.0,12.937063);(53.0,19.020979);(63.1,0.34965);(65.2,61.188811);(66.0,32.447552);(66.9,24.825175);(68.0,3.006993);(76.2,0.699301);(77.1,6.153846);(78.1,92.797203);(78.9,100.0);(80.1,20.20979);(92.1,40.48951);(93.3,31.188811);(94.2,31.748252);(96.4,5.524476);(110.1,1.958042);(118.3,0.34965);(119.0,0.41958);(137.3,0.41958) | | LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (78.037,9.291802);(92.0527,19.157873);(94.0681,46.631494);(137.0715,100.0) | | LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (65.0396,21.276151);(67.0538,11.349372);(78.0349,46.087866);(79.0422,29.288703);(92.0505,51.087866);(93.0583,28.221757);(94.0662,100.0);(96.0446,10.926778);(137.0715,26.108787) | | LC-MS/MS | Not Available | positive | Not Available | View Spectrum | (50.182346,0.030097);(52.43853,0.033246);(56.123215,0.030475);(56.885136,0.030827);(63.415894,0.027959);(66.77652,0.030983);(73.462425,0.059272);(73.722229,0.029227);(79.037529,0.034445);(93.053055,0.05752);(93.057579,0.032412);(94.061035,0.126258);(94.065491,0.5988);(95.062477,0.133263);(95.068825,2.322959);(96.044708,0.030941);(97.047958,0.060863);(101.996475,0.027039);(107.032036,0.077898);(109.047821,0.167796);(110.060173,0.206244);(111.057297,0.033169);(111.063568,0.597527);(111.753525,0.031972);(116.07518,0.027829);(118.220833,0.033651);(122.059814,0.041195);(134.703629,0.033064);(137.070572,0.230873);(138.016998,1.191204);(138.067932,9.96761);(138.074081,100.0);(138.125931,0.126495);(139.020874,0.033735);(139.058105,0.22168);(139.070663,0.070174);(139.075699,0.568958);(139.076675,0.578621);(139.086212,0.057707);(139.122528,0.209057) | | LC-MS/MS | LC-ESI-UNKNOWN | Positive | high | View Spectrum | (51.2,0.02902903);(52.1,0.01401401);(53.1,0.13513514);(54.2,0.002002);(56.3,0.001001);(65.1,0.34834835);(66.1,0.07507508);(66.9,0.22222222);(68.1,0.02702703);(68.9,0.001001);(76.6,0.004004);(77.1,0.06406406);(78.0,0.94594595);(79.1,0.44744745);(80.2,0.13913914);(82.1,0.00500501);(84.0,0.001001);(84.8,0.001001);(90.1,0.003003);(91.2,0.004004);(92.1,0.65365365);(93.2,0.34434434);(94.1,1.0);(94.9,0.00500501);(96.1,0.08608609);(103.2,0.004004);(103.4,0.001001);(106.3,0.01201201);(108.0,0.01301301);(109.1,0.00500501);(110.3,0.06106106);(112.3,0.001001);(118.2,0.002002);(118.9,0.02002002);(120.8,0.002002);(134.9,0.002002);(137.2,0.05005005) | | LC-MS/MS | LC-ESI-UNKNOWN | Positive | medium | View Spectrum | (52.8,0.001001);(60.1,0.001001);(64.9,0.001001);(66.8,0.001001);(70.2,0.001001);(72.7,0.001001);(74.4,0.001001);(77.2,0.001001);(78.0,0.00700701);(79.3,0.001001);(80.0,0.002002);(80.5,0.001001);(82.3,0.001001);(84.3,0.001001);(92.1,0.04604605);(93.2,0.002002);(94.1,0.12612613);(95.0,0.001001);(96.3,0.002002);(106.1,0.00600601);(108.1,0.00700701);(109.1,0.002002);(110.1,0.01101101);(119.3,0.002002);(119.9,0.00700701);(135.2,0.001001);(137.2,1.0);(138.1,0.002002) | | LC-MS/MS | LC-ESI-UNKNOWN | Positive | medium | View Spectrum | (50.9,0.001001);(53.2,0.01501502);(54.3,0.002002);(55.9,0.001001);(59.8,0.001001);(65.1,0.02902903);(66.0,0.002002);(67.1,0.05805806);(68.1,0.00600601);(70.1,0.001001);(76.9,0.02002002);(77.9,0.26026026);(79.0,0.03003003);(80.2,0.03803804);(82.1,0.003003);(84.9,0.001001);(90.9,0.001001);(91.9,0.44444444);(93.2,0.08808809);(94.1,1.0);(94.8,0.001001);(96.1,0.03803804);(102.9,0.001001);(105.1,0.001001);(106.1,0.01901902);(106.9,0.001001);(108.2,0.03203203);(109.2,0.01001001);(110.1,0.07007007);(112.1,0.001001);(117.5,0.001001);(119.0,0.01701702);(120.1,0.00900901);(135.3,0.001001);(137.1,0.40840841);(138.0,0.003003) | | LC-MS/MS | LC-ESI-UNKNOWN | Positive | high | View Spectrum | (51.1,0.13713714);(52.0,0.12912913);(53.0,0.19019019);(63.1,0.003003);(65.2,0.61161161);(66.0,0.32432432);(66.9,0.24824825);(68.0,0.03003003);(76.2,0.00700701);(77.1,0.06106106);(78.1,0.92792793);(78.9,1.0);(80.1,0.2022022);(92.1,0.4044044);(93.3,0.31231231);(94.2,0.31731732);(96.4,0.05505506);(110.1,0.02002002);(118.3,0.003003);(119.0,0.004004);(137.3,0.004004) | | LC-MS/MS | LC-ESI-Q | Positive | medium | View Spectrum | (92.1,0.046);(94.1,0.126);(110.1,0.011);(137.2,1.0) | | LC-MS/MS | LC-ESI-Q | Positive | medium | View Spectrum | (53.2,0.015);(65.1,0.029);(67.1,0.059);(76.9,0.02);(77.9,0.26);(79.0,0.03);(80.2,0.038);(91.9,0.445);(93.2,0.088);(94.1,1.0);(96.1,0.039);(106.1,0.019);(108.2,0.032);(109.2,0.01);(110.1,0.07);(119.0,0.017);(137.1,0.408) | | LC-MS/MS | LC-ESI-Q | Positive | high | View Spectrum | (51.2,0.029);(52.1,0.014);(53.1,0.136);(65.1,0.348);(66.1,0.075);(66.9,0.222);(68.1,0.027);(77.1,0.064);(78.0,0.946);(79.1,0.447);(80.2,0.139);(92.1,0.653);(93.2,0.345);(94.1,1.0);(96.1,0.086);(106.3,0.012);(108.0,0.013);(110.3,0.061);(118.9,0.02);(137.2,0.05) | | LC-MS/MS | LC-ESI-Q | Positive | high | View Spectrum | (51.1,0.137);(52.0,0.129);(53.0,0.19);(65.2,0.612);(66.0,0.324);(66.9,0.248);(68.0,0.03);(77.1,0.062);(78.1,0.928);(78.9,1.0);(80.1,0.202);(92.1,0.405);(93.3,0.312);(94.2,0.317);(96.4,0.055);(110.1,0.02) | | LC-MS/MS | ESI- LC-Q-TOF/MS | Positive | medium | View Spectrum | (65.0396,0.212);(67.0538,0.113);(78.0349,0.46);(79.0422,0.292);(92.0505,0.51);(93.0583,0.281);(94.0662,0.999);(96.0446,0.109);(137.0715,0.26) | | LC-MS/MS | ESI- LC-Q-TOF/MS | Positive | low | View Spectrum | (78.037,0.092);(92.0527,0.191);(94.0681,0.465);(137.0715,0.999) | | Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (17.03912516,0.0233603259);(18.03437413,0.1142993082);(28.01872406,0.0863861497);(30.03437413,0.0569622046);(32.05002419,0.022738481);(46.06567426,0.0127046884);(56.05002419,0.186449106);(58.06567426,0.036086594);(60.08132432,0.0391025957);(70.06567426,0.0135381437);(72.08132432,0.0662417257);(74.09697438,0.0305288946);(86.06058888,0.0084361882);(96.08132432,0.0184566596);(98.06058888,0.019237461);(98.09697438,0.2357173792);(100.0762389,0.0124865219);(100.1126244,0.2340371964);(101.0714879,0.009875938);(102.091889,0.0111326651);(110.0969744,0.0453487834);(114.091889,0.1394402502);(115.087138,0.2348346455);(116.1075391,0.1416305397);(117.102788,0.0631629052);(118.1231891,0.1419794523);(119.1184381,0.0630931792);(127.1235235,0.9651373716);(128.1075391,3.815987804);(129.102788,0.320359515);(138.0793129,92.83124733) | | Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,0.6124112273);(43.05477522,0.4604955462);(67.05477522,0.307178123);(69.07042529,0.3340153503);(71.08607535,0.4180222997);(72.08132432,0.2153249562);(73.10172542,0.2565735905);(82.06567426,0.5663144862);(83.04968984,1.166817487);(85.06533991,0.4292761273);(86.06058888,0.5434069462);(88.07623894,0.3218802212);(90.091889,0.3218802212);(96.08132432,0.7015080477);(97.06533991,0.6817908453);(98.06058888,0.2562331365);(98.09697438,5.780800762);(99.08098997,0.702108521);(100.0762389,1.080439279);(100.1126244,6.05157101);(101.09664,0.7207182919);(102.091889,1.451519955);(110.0969744,1.652015485);(112.0762389,2.06823072);(114.091889,1.78101314);(116.1075391,1.75462513);(118.1231891,1.806787221);(127.1235235,6.904661263);(128.1075391,26.3478644);(129.102788,1.360467149);(138.0793129,32.94404906) | | Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,4.374837148);(43.05477522,1.362910229);(44.05002419,1.378454816);(45.07042529,1.952468484);(54.03437413,3.664849664);(56.05002419,4.940196709);(58.06567426,2.542186874);(60.08132432,2.325433555);(67.05477522,1.63867998);(68.05002419,2.361694468);(69.07042529,1.601861644);(70.02928875,2.359283634);(70.06567426,4.039677751);(71.08607535,2.038628746);(72.08132432,7.367865955);(74.09697438,11.84701394);(96.08132432,2.071752945);(98.09697438,4.81981187);(100.0762389,1.748893761);(100.1126244,5.281232996);(102.091889,2.451394279);(110.0969744,2.314001536);(114.091889,2.123004593);(116.1075391,2.465650038);(117.102788,1.392981741);(118.1231891,2.831085307);(119.1184381,1.799582142);(127.1235235,3.985275767);(128.1075391,3.107703343);(129.102788,2.642609721);(138.0793129,5.168976361) | | Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.1272478034);(16.01872406,0.0171636631);(26.003074,0.2054672712);(28.01872406,0.0315245929);(41.99798862,0.0229853731);(42.03437413,0.3173976343);(44.01363868,0.5062583575);(44.05002419,0.0414410109);(46.02928875,0.0900847584);(54.03437413,0.0805677793);(56.05002419,0.0639999186);(68.05002419,0.1679434577);(70.06567426,0.0099219933);(80.05002419,0.0143928967);(82.06567426,0.0215439275);(84.04493881,0.0130763848);(94.06567426,0.0332963988);(96.08132432,2.924212871);(98.06058888,0.0120619154);(98.09697438,0.2394106694);(99.05583784,0.0314897864);(111.0558378,0.028618994);(113.0714879,0.0221989394);(114.091889,0.0112515251);(115.087138,0.0135907917);(116.1075391,0.0113341117);(117.102788,0.0289636467);(125.1078734,1.051632195);(126.091889,0.3433212777);(127.087138,1.800356596);(136.0636629,91.71724346) | | Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,1.050795377);(16.01872406,0.2437926309);(26.003074,0.85213626);(28.01872406,0.1897725571);(39.0234751,0.8551714178);(40.01872406,0.1787290217);(41.03912516,0.3658984223);(41.99798862,0.9655021954);(44.01363868,3.119953671);(46.02928875,0.7264219695);(54.03437413,0.4268677104);(56.05002419,0.5887311666);(58.02928875,0.160529744);(66.03437413,0.1391801634);(68.05002419,0.5376783597);(80.05002419,0.8991929784);(84.04493881,1.387609048);(94.06567426,0.1990294479);(96.04493881,0.1754447402);(96.08132432,2.690388883);(97.04018778,0.4904998156);(98.06058888,0.6096142921);(98.09697438,0.4745270698);(110.0605889,0.2940542937);(113.0714879,1.210502593);(115.087138,0.3856037841);(117.102788,0.5655003588);(125.1078734,0.8858649181);(126.091889,0.4756192635);(127.087138,8.805496411);(136.0636629,70.04989144) | | Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (15.0234751,1.350152057);(26.003074,14.13426935);(28.01872406,1.266864179);(29.00273965,0.5088008433);(39.0234751,0.6367078873);(40.01872406,0.6349061221);(41.99798862,15.05017063);(42.03437413,1.137056443);(44.01363868,24.62570661);(46.02928875,5.781602082);(52.01872406,1.353186901);(53.00273965,0.835702);(54.03437413,1.08435766);(68.05002419,0.8740873483);(70.02928875,3.008389152);(72.04493881,1.73574549);(74.06058888,0.9587147339);(80.05002419,1.532918159);(82.06567426,0.9235834097);(84.04493881,1.442143041);(88.07623894,0.7149809983);(96.08132432,2.076553112);(98.09697438,3.409809846);(100.0762389,0.7287096124);(111.0558378,0.8286834713);(113.0714879,0.5700888323);(114.091889,1.312213639);(116.1075391,2.057277777);(117.102788,1.122041251);(127.087138,2.295297999);(136.0636629,6.009279364) | | Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (94.06513,36.6);(94.06513,36.6);(94.06513,36.6);(94.06513,36.6);(108.04439,9.77);(110.06004,10.49);(137.07094,100.0);(137.07094,100.0);(137.07094,100.0);(137.07094,100.0);(137.07094,100.0) | | Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (51.02293,14.77);(63.02293,14.28);(65.03858,20.03);(78.03383,6.43);(78.03383,6.43);(78.03383,6.43);(78.03383,6.43);(92.04948,16.69);(92.04948,16.69);(92.04948,16.69);(92.04948,16.69);(94.06513,100.0);(94.06513,100.0);(94.06513,100.0);(94.06513,100.0);(96.04439,6.62);(96.04439,6.62);(108.04439,9.56);(110.06004,8.2);(137.07094,27.9);(137.07094,27.9);(137.07094,27.9);(137.07094,27.9);(137.07094,27.9) | | Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (42.03383,14.54);(44.01309,18.65);(44.04948,24.99);(51.02293,100.0);(53.03858,26.67);(54.03383,15.82);(54.03383,15.82);(63.02293,14.6);(65.03858,29.55);(68.04948,70.76);(68.04948,70.76);(68.04948,70.76);(78.03383,49.42);(78.03383,49.42);(78.03383,49.42);(78.03383,49.42);(92.04948,70.91);(92.04948,70.91);(92.04948,70.91);(92.04948,70.91);(94.06513,81.8);(94.06513,81.8);(94.06513,81.8);(94.06513,81.8) |
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