| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks |
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| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (26.00252462,0.9981994269);(39.02292522,1.783187008);(43.98927962,0.9566600367);(44.99710422,1.232533964);(49.00727602,1.013617142);(51.02292522,1.180747782);(102.033823,1.097580576);(111.0314758,0.9805723895);(117.0572968,11.98719938);(118.0604383,1.130128676);(121.0158266,1.508386214);(122.0236512,1.114323628);(133.0158266,3.507438043);(134.0236512,1.114687395);(134.0362272,3.137390867);(135.0314758,2.770701401);(135.0440518,1.35056819);(136.0393004,1.541280536);(143.0365617,8.647876464);(144.0443863,4.226746733);(145.0158266,3.704988228);(146.0236512,3.09528183);(161.047125,20.38557361);(162.0502967,2.165389905) | | Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (39.02292522,0.8534875915);(51.02292522,0.6609228365);(57.01550142,2.526063484);(71.03115062,2.21246791);(72.03897522,1.289783566);(73.01041552,1.203954496);(73.04679982,17.60462273);(74.04796012,1.506361309);(75.02606472,3.272210284);(89.04171392,3.329475206);(90.04953852,1.202089296);(91.05736312,0.9293991067);(117.0572968,3.715329);(118.0651214,1.627474306);(143.0365617,1.139679234);(144.0443863,10.77229039);(145.0475498,1.138596142);(161.047125,2.491603885);(162.0549496,2.372896375);(190.0318766,0.6898201898);(191.0522772,1.29012102);(205.0553504,1.262977997);(206.075751,0.9138851973);(207.0709996,0.7933978863);(216.0839101,1.02146618);(217.0553504,1.67444023);(218.063175,7.387609721);(219.0653687,1.329724767);(232.0788242,1.207701964);(233.0866488,2.992755231) | | Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (26.00252462,0.9981994269);(39.02292522,1.783187008);(43.98927962,0.9566600367);(44.99710422,1.232533964);(49.00727602,1.013617142);(51.02292522,1.180747782);(102.033823,1.097580576);(111.0314758,0.9805723895);(117.0572968,11.98719938);(118.0604383,1.130128676);(121.0158266,1.508386214);(122.0236512,1.114323628);(133.0158266,3.507438043);(134.0236512,1.114687395);(134.0362272,3.137390867);(135.0314758,2.770701401);(135.0440518,1.35056819);(136.0393004,1.541280536);(143.0365617,8.647876464);(144.0443863,4.226746733);(145.0158266,3.704988228);(146.0236512,3.09528183);(161.047125,20.38557361);(162.0502967,2.165389905) | | LC-MS/MS | Quattro_QQQ | Positive | low | View Spectrum | (91.0,6.532);(104.0,9.855);(105.0,17.968);(118.0,14.464);(119.0,10.998);(129.0,19.077);(130.0,8.64);(131.0,5.145);(132.0,5.102);(143.0,4.668);(146.0,35.375);(147.0,9.488);(161.0,100.0);(162.0,63.064);(163.0,4.499) | | LC-MS/MS | Quattro_QQQ | Positive | med | View Spectrum | (76.0,20.887);(77.0,15.538);(78.0,15.27);(90.0,100.0);(91.0,56.743);(102.0,17.653);(103.0,23.927);(104.0,36.272);(105.0,25.791);(114.0,17.708);(115.0,16.872);(116.0,45.55);(117.0,27.212);(118.0,76.145);(119.0,43.603);(128.0,20.819);(129.0,17.706);(131.0,20.286);(146.0,18.505) | | LC-MS/MS | Quattro_QQQ | Positive | high | View Spectrum | (62.0,33.013);(64.0,51.151);(65.0,28.767);(76.0,10.392);(77.0,10.53);(88.0,73.092);(89.0,100.0);(90.0,64.85);(91.0,59.168);(115.0,54.802);(116.0,69.184);(117.0,32.712) | | LC-MS/MS | LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) | Negative | Not Available | View Spectrum | (116.0502,1.0);(116.2225,0.012012012);(116.3211,0.025025025);(117.0547,0.01001001);(159.8945,0.02002002);(160.0399,0.1931931932) | | LC-MS/MS | LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) | Positive | Not Available | View Spectrum | (89.0401,0.1881881882);(91.0551,0.3593593594);(116.0502,0.5565565566);(117.0577,0.1341341341);(118.066,1.0);(144.0452,0.5975975976);(162.0555,0.3033033033) | | LC-MS/MS | LC-ESI-qToF | Positive | Not Available | View Spectrum | (93.033119,288.0);(94.04184,468.0);(95.049248,568.0);(97.065712,940.0);(107.049446,5148.0);(108.056107,932.0);(109.063988,2912.0);(110.0354,2764.0);(110.068054,588.0);(120.056389,252.0);(121.027443,1712.0);(122.036255,300.0);(123.043068,1420.0);(124.050652,844.0);(125.059608,20952.0);(126.062866,2088.0);(137.058701,1368.0);(138.067474,9532.0);(139.038269,3644.0);(139.075043,18916.0);(140.039032,560.0);(140.07843,1912.0);(153.054764,96996.0);(154.059692,12624.0);(155.061661,956.0);(215.067566,424.0);(227.066116,356.0);(230.964188,272.0);(241.087967,660.0);(259.09549,492.0);(290.111115,564.0);(290.147552,644.0);(291.122345,10360.0);(291.179626,424.0);(292.125549,2284.0);(293.130981,328.0) | | LC-MS/MS | LC-ESI-QTOF | negative | Not Available | View Spectrum | (116.0502,100.0);(116.2225,1.231911);(116.3211,2.498232);(117.0547,1.021683);(159.8945,2.02074);(160.0399,19.30238) | | LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (116.053,2.68772);(118.068,100.0);(144.045,45.88819);(162.06,94.66467) | | LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (89.043,4.98243);(91.058,40.183);(116.051,71.17669);(117.06,9.99275);(118.068,100.0);(144.046,59.31484);(162.06,8.77085) | | LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (65.039,6.5523);(89.042,46.26976);(90.045,3.39051);(91.058,100.0);(116.051,74.46351);(117.06,27.87084);(118.067,25.63068);(144.047,11.7928) | | LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (63.023,10.07427);(65.041,40.18349);(89.042,100.0);(90.046,18.70686);(91.058,93.93621);(116.051,26.08999);(117.058,24.18523);(118.067,4.25513) | | LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (116.048,10.41041);(117.055,10.31031);(118.063,76.87688);(118.18,0.1001);(119.067,7.00701);(120.069,0.1001);(134.06,0.7007);(135.06,0.1001);(144.043,84.48448);(145.046,7.80781);(146.049,0.3003);(161.045,0.2002);(161.951,0.1001);(161.971,0.1001);(162.053,100.0);(162.179,0.1001);(162.321,0.1001);(162.381,0.1001);(163.057,7.70771);(164.058,0.2002);(254.037,0.1001) | | LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (116.047,39.13914);(117.055,21.02102);(118.063,61.96196);(119.067,5.3053);(120.07,0.1001);(132.038,0.1001);(134.058,1.001);(144.042,100.0);(144.12,0.2002);(144.37,0.1001);(145.046,9.50951);(146.047,0.4004);(162.052,33.83383);(163.055,3.1031);(164.063,0.1001) | | LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (115.04,0.3006);(116.048,82.26453);(116.154,0.1002);(116.959,0.1002);(117.055,63.92786);(117.139,0.1002);(118.063,52.60521);(118.117,0.1002);(118.463,0.1002);(119.068,4.70942);(122.979,0.1002);(132.022,0.1002);(132.042,0.501);(133.051,0.1002);(134.056,0.9018);(135.066,0.1002);(136.063,0.1002);(141.87,0.1002);(143.067,0.1002);(144.042,100.0);(144.11,0.1002);(144.16,0.1002);(144.181,0.1002);(145.045,11.12225);(145.085,0.1002);(146.017,0.1002);(162.052,12.52505);(163.057,1.50301);(174.012,0.1002);(174.061,0.1002);(175.019,0.1002);(192.042,0.1002);(217.58,0.1002);(439.379,0.1002) | | LC-MS/MS | LC-ESI-ITFT | positive | Not Available | View Spectrum | (54.04821,0.135613);(55.921864,0.121751);(56.331997,0.128112);(59.499744,0.107049);(60.846889,0.109439);(69.481094,0.202148);(73.461327,0.116862);(75.524025,0.121114);(80.804565,0.135048);(82.312004,0.1181);(86.249702,0.114668);(88.676651,0.117916);(90.428261,0.13245);(109.054596,0.123335);(113.929955,0.108171);(115.609261,0.121486);(118.064774,100.0);(144.044113,20.48358);(149.645645,0.143825);(162.054718,7.813934);(162.37735,0.111253);(179.368179,0.136134);(180.065094,0.116813) | | LC-MS/MS | LC-ESI-ITFT | positive | Not Available | View Spectrum | (52.013557,0.09763);(52.52536,0.098961);(53.092052,0.085281);(56.999352,0.09256);(60.529102,0.084443);(60.906418,0.102054);(64.278786,0.083059);(69.480965,0.214764);(74.928986,0.094303);(82.358139,0.104024);(82.789909,0.119826);(85.258423,0.095747);(87.143646,0.083776);(87.551743,0.093197);(92.853294,0.098696);(94.502068,0.100468);(95.459206,0.089239);(98.686905,0.093416);(116.049194,0.14611);(118.064865,100.0);(119.937119,0.099103);(144.04422,21.189773);(159.489777,0.113959);(160.10553,0.094382);(162.054901,6.157914);(166.178513,0.090889);(172.773636,0.111262);(188.463852,0.115787) | | LC-MS/MS | LC-ESI-ITFT | positive | Not Available | View Spectrum | (54.278355,0.083466);(62.729576,0.077991);(69.480614,0.193083);(80.73996,0.084096);(89.566414,0.072429);(91.053413,0.154355);(93.086754,0.080757);(109.813103,0.102718);(110.412537,0.0775);(116.049393,0.180769);(116.251938,0.095991);(118.064926,100.0);(142.067093,0.100743);(143.84819,0.099481);(144.044296,22.282582);(162.054901,3.005121);(170.081284,0.082407);(182.836243,0.093288);(183.222366,0.081459);(183.611771,0.106773);(192.691971,0.107235);(194.83548,0.090368);(197.534637,0.069348) | | LC-MS/MS | LC-ESI-ITFT | positive | Not Available | View Spectrum | (53.44939,0.086908);(57.928574,0.08179);(60.392044,0.117843);(66.044518,0.076911);(66.205902,0.084509);(69.480431,0.220813);(76.439644,0.091576);(82.886108,0.076632);(84.306694,0.075411);(89.389099,0.078757);(91.053337,0.094221);(93.939621,0.08135);(101.776947,0.100691);(109.181747,0.087066);(114.27626,0.074776);(115.011414,0.09298);(116.049728,0.205014);(118.064873,100.0);(120.437141,0.082399);(132.462708,0.085496);(143.84726,0.110371);(144.044235,23.156529);(162.054855,1.597249);(169.651611,0.081772);(178.46077,0.108389);(187.799789,0.085242);(188.447586,0.116804) | | LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (89.0401,18.769262);(91.0551,35.908354);(116.0502,55.656934);(117.0577,13.38605);(118.066,100.0);(144.0452,59.712084);(162.0555,30.352798) | | LC-MS/MS | Not Available | positive | Not Available | View Spectrum | (91.05632,5.570877);(108.028259,6.563707);(116.049599,44.511859);(117.056541,11.41754);(118.06472,76.282405);(119.068092,13.513514);(144.043716,100.0);(145.047531,14.396029);(156.010101,5.405405);(162.054688,45.008274);(164.135681,3.640375) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (39.02268,3.6);(51.02284,1.1);(63.02285,11.6);(65.0388,27.7);(77.03761,2.1);(78.03582,1.1);(79.05463,1.5);(89.03867,100.0);(90.0468,17.1);(91.0545,63.8);(116.04993,13.1);(117.05739,23.1);(118.06476,3.9) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (89.03839,1.7);(91.0549,2.2);(116.04998,8.5);(118.06519,100.0);(144.04481,54.8);(162.0548,22.0) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (118.0649,100.0);(144.0442,21.19);(162.0549,6.16) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (118.0648,100.0);(144.0441,20.48);(162.0547,7.81) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (118.0649,100.0);(144.0443,22.28);(162.0549,3.01) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (118.0649,100.0);(144.0442,23.16);(162.0549,1.6) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (116.048,82.26);(117.055,63.93);(118.063,52.61);(119.068,4.71);(144.042,100.0);(145.045,11.12);(162.052,12.53);(163.057,1.5) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (89.03378,3.77);(89.03908,11.32);(91.05929,42.5);(93.69621,3.23);(116.05431,69.81);(117.05731,11.32);(118.06463,47.89);(130.73607,3.23);(144.04822,100.0);(145.72563,3.23) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (116.047,39.14);(117.055,21.02);(118.063,61.96);(119.067,5.31);(134.058,1.0);(144.042,100.0);(145.046,9.51);(162.052,33.83);(163.055,3.1) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (63.023,9.91);(65.041,40.04);(89.042,100.0);(90.046,18.62);(91.058,93.89);(116.051,25.93);(117.058,24.02);(118.067,4.1) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (116.048,10.41);(117.055,10.31);(118.063,76.88);(119.067,7.01);(144.043,84.48);(145.046,7.81);(162.053,100.0);(163.057,7.71) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (116.053,2.69);(118.068,100.0);(144.045,45.89);(162.06,94.66) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (116.047,39.04);(117.055,20.92);(118.063,61.86);(119.067,5.21);(144.042,100.0);(145.046,9.41);(162.052,33.73);(163.055,3.0) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (116.048,10.31);(117.055,10.21);(118.063,76.78);(119.067,6.91);(144.043,84.38);(145.046,7.71);(162.053,100.0);(163.057,7.61) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (89.043,4.98);(91.058,40.18);(116.051,71.18);(117.06,9.99);(118.068,100.0);(144.046,59.31);(162.06,8.77) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (63.023,10.07);(65.041,40.18);(89.042,100.0);(90.046,18.71);(91.058,93.94);(116.051,26.09);(117.058,24.19);(118.067,4.26) | | LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (115.6968,1.41);(116.05334,100.0) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (65.03873,2.0);(84.95885,2.0);(89.03898,23.2);(91.05448,79.9);(116.04944,100.0);(117.05737,23.3);(118.06553,88.9);(144.04497,35.3) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (65.039,6.55);(89.042,46.27);(90.045,3.39);(91.058,100.0);(116.051,74.46);(117.06,27.87);(118.067,25.63);(144.047,11.79) | | Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (117.0334912,0.0685067791);(118.0651257,1.396403492);(135.0440559,0.1099166727);(144.0443902,45.87004137);(146.0236548,0.1279955881);(162.0549549,52.13406674) | | Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (117.0334912,1.258613566);(118.0651257,12.36113432);(135.0440559,0.4485454487);(136.0393049,0.4850369761);(144.0443902,60.57493709);(162.0549549,22.77960484) | | Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (102.0338255,5.649878146);(116.0130901,2.852685151);(117.0334912,6.987189251);(118.0287402,5.792018995);(118.0651257,5.542349593);(144.0443902,54.79863152) | | Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (90.03492271,0.0455227462);(110.0247519,0.0074317311);(116.0505728,52.50600925);(134.0247519,0.0744520382);(142.0298373,3.988315353);(160.040402,43.37360687) | | Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (66.03492271,0.035048792);(90.03492271,0.4911374787);(116.0505728,81.37777958);(134.0247519,0.0938261913);(142.0298373,4.267571995);(160.040402,13.70678618) | | Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (66.03492271,2.238674573);(90.03492271,3.865791143);(116.0505728,82.70642977);(134.0247519,0.5116645151);(142.0298373,6.518242352);(160.040402,3.419017204) | | Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (116.05057,93.4);(116.05057,93.4);(116.05057,93.4);(116.05057,93.4);(116.05057,93.4);(116.05057,93.4);(116.05057,93.4);(116.05057,93.4);(116.05057,93.4);(160.0404,100.0);(160.0404,100.0);(160.0404,100.0) | | Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(160.0404,44.98);(160.0404,44.98);(160.0404,44.98) | | Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0) | | Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (144.04439,100.0);(144.04439,100.0);(144.04439,100.0);(144.04439,100.0);(144.04439,100.0);(144.04439,100.0);(144.04439,100.0);(144.04439,100.0);(162.05495,22.71);(162.05495,22.71);(162.05495,22.71);(162.05495,22.71);(162.05495,22.71);(162.05495,22.71);(162.05495,22.71);(162.05495,22.71) | | Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (144.04439,100.0);(144.04439,100.0);(144.04439,100.0);(144.04439,100.0);(144.04439,100.0);(144.04439,100.0);(144.04439,100.0);(144.04439,100.0);(162.05495,21.19);(162.05495,21.19);(162.05495,21.19);(162.05495,21.19);(162.05495,21.19);(162.05495,21.19);(162.05495,21.19);(162.05495,21.19) | | Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (84.008,14.96);(91.05423,74.85);(101.03858,16.14);(116.04948,100.0);(116.04948,100.0);(116.04948,100.0);(116.04948,100.0);(116.04948,100.0);(116.04948,100.0);(116.04948,100.0);(116.04948,100.0);(118.06513,48.27);(118.06513,48.27);(118.06513,48.27);(118.06513,48.27);(118.06513,48.27);(118.06513,48.27);(118.06513,48.27);(118.06513,48.27);(118.06513,48.27);(144.04439,65.72);(144.04439,65.72);(144.04439,65.72);(144.04439,65.72);(144.04439,65.72);(144.04439,65.72);(144.04439,65.72);(144.04439,65.72) |
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