| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks |
|---|
| | | | | | |
|---|
| GC-MS | GC-MS | Not Available | Not Available | View Spectrum | (70.0,0.012);(71.0,0.016);(72.0,0.017);(76.0,0.034);(77.0,0.051);(78.0,0.021);(79.0,0.038);(80.0,0.006);(81.0,0.017);(82.0,0.023);(83.0,0.059);(84.0,0.014);(85.0,0.026);(86.0,0.002);(87.0,0.008);(88.0,0.003);(89.0,0.03);(90.0,0.017);(91.0,0.127);(92.0,0.02);(93.0,0.032);(94.0,0.006);(95.0,0.061);(96.0,0.016);(97.0,0.116);(98.0,0.049);(99.0,0.015);(100.0,0.001);(101.0,0.003);(102.0,0.004);(103.0,0.032);(104.0,0.036);(105.0,0.101);(106.0,0.013);(107.0,0.023);(108.0,0.006);(109.0,0.025);(110.0,0.026);(111.0,0.017);(112.0,0.294);(113.0,0.033);(114.0,0.001);(115.0,0.015);(116.0,0.003);(117.0,0.02);(118.0,0.003);(119.0,0.035);(120.0,0.011);(121.0,0.032);(122.0,0.009);(123.0,0.04);(124.0,0.006);(125.0,0.004);(126.0,0.001);(127.0,0.004);(128.0,0.001);(129.0,0.005);(130.0,0.001);(131.0,0.018);(132.0,0.004);(133.0,0.129);(134.0,0.02);(135.0,0.067);(136.0,0.012);(137.0,0.02);(138.0,0.023);(139.0,0.013);(140.0,0.002);(141.0,0.003);(142.0,0.001);(143.0,0.011);(144.0,0.002);(145.0,0.008);(146.0,0.002);(150.0,0.012);(151.0,0.029);(152.0,0.004);(153.0,0.003);(154.0,0.0);(155.0,0.003);(156.0,0.001);(157.0,0.006);(158.0,0.001);(159.0,0.002);(160.0,0.001);(161.0,0.009);(162.0,0.002);(163.0,0.028);(164.0,0.012);(165.0,0.019);(166.0,0.03);(167.0,0.019);(168.0,0.004);(169.0,0.003);(170.0,0.001);(171.0,0.003);(172.0,0.001);(173.0,0.001);(175.0,0.002);(176.0,0.001);(177.0,0.005);(178.0,0.002);(179.0,0.025);(180.0,0.007);(181.0,0.02);(182.0,0.006);(183.0,0.003);(184.0,0.001);(185.0,0.001);(186.0,0.0);(187.0,0.0);(188.0,0.0);(189.0,0.001);(190.0,0.0);(191.0,0.001);(192.0,0.001);(193.0,0.012);(194.0,0.004);(195.0,0.021);(196.0,0.007);(197.0,0.004);(198.0,0.001);(199.0,0.001);(200.0,0.0);(201.0,0.0);(202.0,0.0);(203.0,0.001);(204.0,0.0);(205.0,0.001);(206.0,0.001);(207.0,0.005);(208.0,0.002);(209.0,0.017);(210.0,0.008);(211.0,0.022);(212.0,0.008);(213.0,0.003);(214.0,0.001);(215.0,0.001);(216.0,0.0);(217.0,0.0);(218.0,0.0);(219.0,0.001);(220.0,0.0);(221.0,0.004);(222.0,0.003);(223.0,0.093);(224.0,0.034);(225.0,0.013);(226.0,0.003);(227.0,0.001);(228.0,0.001);(229.0,0.001);(230.0,0.002);(231.0,0.002);(232.0,0.002);(233.0,0.002);(234.0,0.002);(235.0,0.002);(236.0,0.001);(237.0,0.015);(238.0,0.011);(239.0,1.0);(240.0,0.256);(241.0,0.112);(242.0,0.018);(243.0,0.004);(244.0,0.001);(245.0,0.002);(246.0,0.002);(247.0,0.002);(248.0,0.002);(249.0,0.002);(250.0,0.002);(251.0,0.001);(252.0,0.001);(253.0,0.005);(254.0,0.736);(255.0,0.186);(256.0,0.079);(257.0,0.014);(258.0,0.003);(259.0,0.0);(260.0,0.0);(261.0,0.0);(270.0,0.0);(271.0,0.0);(272.0,0.0);(273.0,0.0);(274.0,0.0);(275.0,0.0);(287.0,0.0);(289.0,0.0);(290.0,0.0);(303.0,0.0);(304.0,0.0) | | GC-MS | EI-B | positive | Not Available | View Spectrum | (38.0,4.9);(39.0,16.9);(41.0,2.2);(42.0,0.1);(43.0,1.9);(49.0,2.0);(50.0,5.6);(51.0,0.78);(52.0,5.5);(53.0,26.1);(54.0,12.5);(55.0,2.25);(61.0,3.7);(62.0,4.2);(63.0,6.9);(64.0,0.43);(65.0,3.0);(66.0,2.2);(69.0,2.7);(81.0,2.22);(82.0,9.3);(91.0,2.1);(109.0,5.2);(110.0,99.99);(111.0,6.0) | | GC-MS | EI-B | positive | Not Available | View Spectrum | (26.0,9.05);(27.0,16.0);(29.0,9.92);(31.0,1.02);(37.0,3.28);(38.0,5.02);(39.0,18.6);(40.0,1.78);(41.0,1.43);(42.0,3.26);(43.0,2.01);(49.0,2.02);(50.0,6.78);(51.0,8.49);(52.0,7.38);(53.0,36.94);(54.0,18.53);(55.0,26.51);(56.0,2.15);(61.0,3.93);(62.0,5.52);(63.0,9.32);(64.0,5.87);(65.0,2.78);(66.0,1.3);(69.0,3.61);(79.0,1.1);(81.0,48.49);(82.0,16.96);(83.0,1.02);(109.0,9.48);(110.0,99.99);(111.0,13.05);(112.0,1.1) | | GC-MS | GC-MS | Not Available | Not Available | View Spectrum | (70.0,0.012);(71.0,0.016);(72.0,0.017);(76.0,0.034);(77.0,0.051);(78.0,0.021);(79.0,0.038);(80.0,0.006);(81.0,0.017);(82.0,0.023);(83.0,0.059);(84.0,0.014);(85.0,0.026);(86.0,0.002);(87.0,0.008);(88.0,0.003);(89.0,0.03);(90.0,0.017);(91.0,0.127);(92.0,0.02);(93.0,0.032);(94.0,0.006);(95.0,0.061);(96.0,0.016);(97.0,0.116);(98.0,0.049);(99.0,0.015);(100.0,0.001);(101.0,0.003);(102.0,0.004);(103.0,0.032);(104.0,0.036);(105.0,0.101);(106.0,0.013);(107.0,0.023);(108.0,0.006);(109.0,0.025);(110.0,0.026);(111.0,0.017);(112.0,0.294);(113.0,0.033);(114.0,0.001);(115.0,0.015);(116.0,0.003);(117.0,0.02);(118.0,0.003);(119.0,0.035);(120.0,0.011);(121.0,0.032);(122.0,0.009);(123.0,0.04);(124.0,0.006);(125.0,0.004);(126.0,0.001);(127.0,0.004);(128.0,0.001);(129.0,0.005);(130.0,0.001);(131.0,0.018);(132.0,0.004);(133.0,0.129);(134.0,0.02);(135.0,0.067);(136.0,0.012);(137.0,0.02);(138.0,0.023);(139.0,0.013);(140.0,0.002);(141.0,0.003);(142.0,0.001);(143.0,0.011);(144.0,0.002);(145.0,0.008);(146.0,0.002);(150.0,0.012);(151.0,0.029);(152.0,0.004);(153.0,0.003);(154.0,0.0);(155.0,0.003);(156.0,0.001);(157.0,0.006);(158.0,0.001);(159.0,0.002);(160.0,0.001);(161.0,0.009);(162.0,0.002);(163.0,0.028);(164.0,0.012);(165.0,0.019);(166.0,0.03);(167.0,0.019);(168.0,0.004);(169.0,0.003);(170.0,0.001);(171.0,0.003);(172.0,0.001);(173.0,0.001);(175.0,0.002);(176.0,0.001);(177.0,0.005);(178.0,0.002);(179.0,0.025);(180.0,0.007);(181.0,0.02);(182.0,0.006);(183.0,0.003);(184.0,0.001);(185.0,0.001);(186.0,0.0);(187.0,0.0);(188.0,0.0);(189.0,0.001);(190.0,0.0);(191.0,0.001);(192.0,0.001);(193.0,0.012);(194.0,0.004);(195.0,0.021);(196.0,0.007);(197.0,0.004);(198.0,0.001);(199.0,0.001);(200.0,0.0);(201.0,0.0);(202.0,0.0);(203.0,0.001);(204.0,0.0);(205.0,0.001);(206.0,0.001);(207.0,0.005);(208.0,0.002);(209.0,0.017);(210.0,0.008);(211.0,0.022);(212.0,0.008);(213.0,0.003);(214.0,0.001);(215.0,0.001);(216.0,0.0);(217.0,0.0);(218.0,0.0);(219.0,0.001);(220.0,0.0);(221.0,0.004);(222.0,0.003);(223.0,0.093);(224.0,0.034);(225.0,0.013);(226.0,0.003);(227.0,0.001);(228.0,0.001);(229.0,0.001);(230.0,0.002);(231.0,0.002);(232.0,0.002);(233.0,0.002);(234.0,0.002);(235.0,0.002);(236.0,0.001);(237.0,0.015);(238.0,0.011);(239.0,1.0);(240.0,0.256);(241.0,0.112);(242.0,0.018);(243.0,0.004);(244.0,0.001);(245.0,0.002);(246.0,0.002);(247.0,0.002);(248.0,0.002);(249.0,0.002);(250.0,0.002);(251.0,0.001);(252.0,0.001);(253.0,0.005);(254.0,0.736);(255.0,0.186);(256.0,0.079);(257.0,0.014);(258.0,0.003);(259.0,0.0);(260.0,0.0);(261.0,0.0);(270.0,0.0);(271.0,0.0);(272.0,0.0);(273.0,0.0);(274.0,0.0);(275.0,0.0);(287.0,0.0);(289.0,0.0);(290.0,0.0);(303.0,0.0);(304.0,0.0) | | GC-MS | GC-EI-TOF | positive | Not Available | View Spectrum | (85.0,3.703704);(86.0,0.3003);(87.0,1.001001);(88.0,0.2002);(89.0,4.004004);(90.0,2.302302);(91.0,19.019019);(92.0,2.902903);(93.0,4.804805);(94.0,0.600601);(95.0,8.908909);(96.0,2.202202);(97.0,14.414414);(98.0,6.506507);(99.0,1.801802);(100.0,0.1001);(101.0,0.2002);(102.0,0.3003);(103.0,4.104104);(104.0,4.204204);(105.0,13.413413);(106.0,1.601602);(107.0,3.103103);(108.0,1.101101);(109.0,3.403403);(110.0,3.703704);(111.0,2.102102);(112.0,29.329329);(113.0,2.902903);(114.0,0.1001);(115.0,1.801802);(116.0,0.2002);(117.0,2.502503);(118.0,0.3003);(119.0,4.404404);(120.0,1.201201);(121.0,4.204204);(122.0,1.001001);(123.0,5.105105);(124.0,0.700701);(125.0,0.3003);(127.0,0.3003);(129.0,0.4004);(130.0,0.1001);(131.0,2.002002);(132.0,0.3003);(133.0,15.215215);(134.0,2.302302);(135.0,7.607608);(136.0,1.201201);(137.0,2.402402);(138.0,2.902903);(139.0,1.601602);(140.0,0.2002);(141.0,0.3003);(143.0,1.101101);(144.0,0.1001);(145.0,0.700701);(146.0,0.1001);(147.0,6.206206);(148.0,1.201201);(149.0,7.207207);(150.0,1.201201);(151.0,3.203203);(152.0,0.4004);(153.0,0.2002);(155.0,0.2002);(157.0,0.500501);(158.0,0.1001);(159.0,0.1001);(161.0,0.800801);(162.0,0.2002);(163.0,2.802803);(164.0,1.001001);(165.0,1.901902);(166.0,3.403403);(167.0,2.902903);(168.0,0.4004);(169.0,0.3003);(171.0,0.2002);(175.0,0.1001);(177.0,0.3003);(178.0,0.1001);(179.0,2.502503);(180.0,0.500501);(181.0,2.302302);(182.0,0.800801);(183.0,0.3003);(193.0,1.101101);(194.0,0.2002);(195.0,2.402402);(196.0,0.500501);(197.0,0.3003);(207.0,0.3003);(208.0,0.1001);(209.0,1.601602);(210.0,0.3003);(211.0,2.402402);(212.0,0.600601);(213.0,0.2002);(221.0,0.3003);(222.0,0.2002);(223.0,11.111111);(224.0,2.902903);(225.0,1.201201);(226.0,0.2002);(230.0,0.1001);(231.0,0.1001);(232.0,0.1001);(233.0,0.1001);(234.0,0.1001);(235.0,0.1001);(237.0,1.401401);(238.0,0.700701);(239.0,100.0);(240.0,23.123123);(241.0,9.50951);(242.0,1.401401);(243.0,0.2002);(245.0,0.1001);(246.0,0.1001);(247.0,0.1001);(248.0,0.1001);(249.0,0.1001);(250.0,0.1001);(253.0,0.3003);(254.0,62.162162);(255.0,14.714715);(256.0,5.905906);(257.0,0.900901);(258.0,0.2002) | | Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (23.99945142,1.338337255);(25.00727602,2.052209098);(26.01510062,1.417567926);(27.02292522,2.074383467);(28.03074982,0.7608425062);(29.03857442,0.9482946628);(30.04639902,0.6137916264);(39.99436552,1.249027156);(41.00219012,0.8979169299);(42.01001472,0.7287941701);(43.01783932,0.7313422621);(51.99436552,0.7707337965);(53.00219012,1.410318611);(54.01001472,0.5941599973);(55.01783932,1.147726916);(56.02566392,0.6376176511);(66.01001472,0.4732731799);(78.01001472,1.676254028);(79.01783932,2.815743592);(79.98927962,0.4396797269);(80.02566392,3.007413708);(80.99710422,0.5285284917);(81.03348852,5.719249373);(82.00492882,0.6424012729);(82.04131312,3.346867563);(94.00492882,0.6511667581);(95.01275342,1.022559504);(108.020578,1.450110299);(109.0284026,3.989041718);(110.0362272,53.20352881);(111.0396302,3.661117944) | | Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,1.15759613);(27.02292522,2.153148169);(29.03857442,0.7156823983);(71.03115062,1.542903738);(73.01041552,0.8941813144);(73.04679982,20.08538431);(74.04796012,1.718630741);(75.04406895,0.7191057913);(89.04171392,1.697471753);(113.0417139,1.660457005);(127.0573631,1.130276789);(137.0417139,0.9421516272);(141.0730123,0.9076394735);(151.0573631,1.890365363);(152.0651877,1.127439481);(153.0730123,4.472649539);(164.0651877,0.8103735294);(165.0730123,1.277597122);(167.0522772,3.67452923);(180.0601018,1.142796701);(181.0679264,5.127231955);(182.0700784,0.7900020198);(182.075751,3.218515242);(183.0835756,2.740960179);(238.0839764,1.038287777);(239.091801,8.095051739);(240.0935136,1.84568706);(241.0906497,0.7612923212);(253.1074502,1.37947968);(254.1152748,3.974721198);(255.1170727,0.9525255185) | | Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (23.99945142,1.285719559);(26.01510062,1.361835219);(27.02292522,1.322637151);(78.01001472,1.61035089);(79.01783932,3.297541592);(80.02566392,2.889175065);(81.03348852,7.69233945);(82.04131312,3.215283046);(109.0284026,2.62384831);(110.0362272,51.40448801);(111.0396302,3.537319754) | | Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (23.99945142,1.285719559);(26.01510062,1.361835219);(27.02292522,1.322637151);(78.01001472,1.61035089);(79.01783932,3.297541592);(80.02566392,2.889175065);(81.03348852,7.69233945);(82.04131312,3.215283046);(109.0284026,2.62384831);(110.0362272,51.40448801);(111.0396302,3.537319754) | | LC-MS/MS | Quattro_QQQ | Positive | low | View Spectrum | (43.0,8.493);(54.0,17.685);(55.0,12.982);(68.0,35.915);(69.0,22.788);(70.0,17.144);(82.0,22.783);(83.0,13.828);(92.0,17.243);(93.0,11.899);(110.0,100.0);(111.0,37.935) | | LC-MS/MS | Quattro_QQQ | Positive | med | View Spectrum | (38.0,26.596);(39.0,35.653);(40.0,28.986);(41.0,42.898);(42.0,31.087);(43.0,20.363);(54.0,40.184);(55.0,29.908);(64.0,100.0);(65.0,26.65);(69.0,23.195);(70.0,36.284);(110.0,19.052) | | LC-MS/MS | Quattro_QQQ | Positive | high | View Spectrum | (38.0,79.912);(39.0,100.0) | | LC-MS/MS | EI-B (Unknown) | Positive | Not Available | View Spectrum | (38.0,0.049049049);(39.0,0.1691691692);(41.0,0.022022022);(42.0,0.001001001);(43.0,0.019019019);(49.0,0.02002002);(50.0,0.0560560561);(51.0,0.008008008);(52.0,0.0550550551);(53.0,0.2612612613);(54.0,0.1251251251);(55.0,0.023023023);(61.0,0.037037037);(62.0,0.042042042);(63.0,0.0690690691);(64.0,0.004004004);(65.0,0.03003003);(66.0,0.022022022);(69.0,0.027027027);(81.0,0.022022022);(82.0,0.0930930931);(91.0,0.021021021);(109.0,0.0520520521);(110.0,1.0);(111.0,0.0600600601) | | LC-MS/MS | Not Available | negative | Not Available | View Spectrum | (65.538826,1.278727);(66.033348,1.950548);(81.03315,1.842319);(108.020332,100.0);(108.044403,2.258276);(109.022301,1.875808);(109.028931,41.22733);(109.039391,15.002158);(110.023033,1.836348) | | LC-MS/MS | Not Available | positive | Not Available | View Spectrum | (54.999546,0.154173);(55.018608,0.789475);(55.029869,0.215702);(55.054047,0.149111);(55.055027,2.6344);(55.104839,0.201351);(55.565907,0.161924);(55.825222,0.166254);(60.393429,0.171193);(67.054863,0.386263);(68.05014,2.449958);(69.045387,1.789275);(69.070549,4.144637);(70.065788,8.638638);(74.956863,0.192566);(81.000664,0.265595);(81.070396,0.370992);(81.354462,0.163043);(82.053116,0.33723);(82.065628,0.18699);(82.36898,0.182137);(83.049675,1.297435);(83.060913,2.516878);(83.08606,0.32499);(84.081268,0.240466);(91.054558,0.423299);(93.070244,1.076967);(94.040504,0.211321);(94.065475,1.043074);(95.049316,0.2049);(95.379074,0.155885);(96.06855,0.370682);(96.995766,0.216223);(111.010948,2.433075);(111.044197,11.455076);(111.05542,5.928447);(111.080742,6.367821);(111.09185,100.0);(112.039612,0.263283);(112.050644,0.281101);(112.075867,0.742606);(112.086983,2.791542);(112.095123,1.352067);(113.034485,0.345387);(113.930267,0.17251) | | LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (37.65778,2.7);(53.03926,36.7);(53.61041,4.6);(55.01987,17.5);(58.28568,5.6);(60.97355,50.6);(76.96878,55.9);(81.40802,3.0);(98.74864,3.6);(108.01952,37.4);(109.02917,100.0) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (38.61334,1.3);(39.02225,16.2);(41.48511,21.8);(42.03327,11.9);(43.01692,69.1);(44.9912,4.0);(55.01796,14.6);(59.0304,10.5);(62.98964,100.0);(69.17867,2.7);(69.93329,7.0);(72.05248,2.3);(77.35242,3.2);(78.98438,62.7);(79.58117,4.8);(81.96353,1.1);(82.96115,33.4);(93.07871,3.4);(101.83579,1.4);(104.9793,7.5);(109.23271,1.3);(111.04511,7.3) | | LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (53.04027,7.6);(81.03705,5.2);(108.02164,100.0);(109.03069,74.8) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (41.03754,21.6);(43.01777,26.4);(44.97818,35.6);(46.9953,19.4);(51.02205,17.5);(54.94637,12.2);(55.9592,5.1);(60.97415,100.0);(62.98956,28.4);(63.94091,8.2);(69.93292,14.6);(78.98464,21.2);(82.96146,43.3);(85.06262,5.6);(94.02802,6.1);(95.06282,10.2) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (41.19174,2.2);(43.01761,64.1);(55.05438,49.4);(57.61031,1.3);(58.96886,31.8);(62.98977,67.3);(65.03864,30.1);(67.05516,6.2);(68.98197,11.5);(69.98286,20.7);(71.25442,2.8);(77.0383,14.0);(78.98488,66.4);(80.94452,16.4);(81.96354,4.4);(82.96109,51.4);(93.00018,100.0);(96.01845,15.2);(111.04305,48.9) | | LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (41.02335,100.0);(84.9139,33.9) | | LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (53.04097,3.6);(81.03529,4.3);(108.02225,100.0);(109.02978,4.4) | | LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (34.51432,18.8);(40.3544,13.2);(43.97224,18.9);(54.32503,67.0);(59.9693,100.0);(77.13222,14.0);(86.01427,10.2);(99.59314,17.6) | | LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (39.99771,2.1);(40.18615,12.9);(53.0398,23.0);(61.33169,13.7);(71.142,1.6);(76.97061,6.8);(81.03624,15.7);(90.98489,11.0);(98.16927,3.0);(108.02124,10.9);(109.02963,100.0) | | LC-MS/MS | LC-ESI-QFT | Negative | medium | View Spectrum | (51.771245,0.0000611);(52.038715,0.00006157);(53.245811,0.00006273);(53.624812,0.00007476);(55.017679,0.00049981);(56.189459,0.00007618);(56.308386,0.00006721);(57.170229,0.0000663);(57.796129,0.00006636);(57.922297,0.00007524);(59.245707,0.00007621);(59.512864,0.00006002);(59.892707,0.0000727);(60.328967,0.00010052);(61.783863,0.00008833);(62.757858,0.0000729);(62.959016,0.00008032);(63.961087,0.01077562);(64.968945,0.00327452);(65.038414,0.00148503);(65.48804,0.00006986);(65.756331,0.0000928);(66.033642,0.00124711);(67.017674,0.00235795);(67.028885,0.00086675);(67.183837,0.00007495);(67.93771,0.00007086);(68.012889,0.00027458);(68.213294,0.00006794);(68.445858,0.0000694);(68.535301,0.00006239);(70.915163,0.00006002);(74.989515,0.00332027);(75.989219,0.00017661);(76.968718,0.00038291);(76.986377,0.00007629);(77.450777,0.00006486);(77.964256,0.00282286);(78.95788,0.00027242);(78.98225,0.00011127);(78.984603,0.00305411);(79.017715,0.00020511);(79.95604,0.025525);(80.025647,0.00009522);(80.963881,0.0050606);(81.033374,0.00264095);(81.044507,0.00154097);(82.028547,0.00088485);(83.012611,0.00061965);(83.049104,0.0000876);(86.219715,0.00008002);(87.303956,0.00006273);(90.92218,0.00007047);(91.017896,0.00010436);(91.920022,0.00010845);(92.987495,0.00009385);(93.000088,0.00211116);(93.130373,0.00010631);(94.25425,0.00008407);(95.012557,0.00017751);(95.933199,0.01537573);(95.936251,0.00028589);(95.950988,0.00552377);(97.421228,0.00007171);(97.435527,0.00007714);(97.663693,0.00007503);(104.576945,0.00007501);(106.979497,0.00007953);(107.903317,0.00007062);(108.013577,0.00379916);(108.020413,1.0);(108.040996,0.00015583);(108.898363,0.00055056);(108.995186,0.00315308);(109.023782,0.08039552);(109.028174,0.03693127);(109.032273,0.0004219);(109.039427,0.01283908);(109.064902,0.00010104);(109.990502,0.00058616);(110.023768,0.007411);(110.031497,0.00165301);(110.034948,0.00171435);(110.042787,0.0004367);(110.956713,0.02460631);(110.974448,0.12766409);(111.007451,0.00489741);(111.01874,0.00165584);(111.043898,0.0018428);(112.524064,0.00009535);(113.460157,0.00007331) | | LC-MS/MS | LC-ESI-QFT | Positive | medium | View Spectrum | (50.060153,0.00031131);(50.314606,0.00031243);(50.622597,0.00029061);(50.769535,0.0003329);(50.791497,0.00032018);(51.293517,0.00030878);(52.219474,0.0003313);(52.70032,0.00033038);(53.039388,0.00316824);(53.630914,0.00033703);(53.965796,0.0003448);(55.018615,0.15908977);(55.055017,0.01700735);(55.182104,0.00037744);(55.271805,0.00031493);(56.031677,0.00029721);(56.050309,0.01680077);(56.403055,0.00028866);(57.034398,0.00033118);(57.859135,0.0003265);(58.066056,0.00031295);(58.954143,0.00033469);(58.959527,0.00027964);(59.061157,0.00222452);(60.558797,0.00033837);(62.62184,0.00032832);(64.833341,0.00027762);(64.984219,0.00032036);(65.039334,0.0176257);(67.04238,0.00566958);(67.054939,0.07678215);(68.050173,0.04649105);(68.058295,0.00489977);(68.476027,0.00036138);(69.034171,0.00194821);(69.045408,0.02165108);(69.070594,0.01453262);(69.531154,0.00032915);(70.029468,0.0142986);(70.065824,0.04247605);(70.312756,0.00029617);(70.91966,0.00028268);(70.92491,0.00032012);(71.013372,0.00045206);(71.017586,0.00030532);(71.092966,0.00036296);(71.225359,0.00029542);(71.652202,0.00034245);(73.274008,0.00028136);(77.631761,0.00030242);(77.771908,0.00029729);(78.001454,0.00198968);(78.014095,0.00039067);(78.930013,0.00032057);(78.985482,0.00170711);(79.021834,0.03048976);(79.054887,0.00250412);(80.050087,0.00504115);(80.067013,0.00034187);(80.654333,0.00031016);(81.034097,0.015568);(81.045356,0.00318978);(81.070505,0.01973493);(82.037676,0.00036452);(82.041934,0.01925121);(82.053111,0.01704357);(82.065748,0.03914313);(82.07381,0.00099123);(83.04991,0.0021639);(83.060958,0.08522799);(83.086122,0.00139006);(83.663752,0.00031778);(84.045015,0.00361887);(84.064315,0.00113893);(84.081345,0.02517015);(85.076442,0.00091535);(85.213301,0.00032245);(90.65739,0.0003185);(91.051951,0.00033444);(91.054744,0.01804889);(92.049975,0.00494202);(92.966949,0.00033722);(93.042339,0.00036027);(93.045231,0.02092283);(93.06712,0.00064672);(93.070349,0.10887683);(94.029281,0.0041372);(94.041772,0.0003101);(94.065613,0.01436368);(94.073664,0.00595997);(95.037073,0.00261201);(95.049644,0.01117387);(95.060917,0.00233765);(95.08603,0.01625535);(95.746416,0.00035489);(96.044856,0.01954141);(96.068643,0.00082495);(97.819859,0.00030633);(98.082665,0.00033294);(101.245718,0.00033007);(104.591012,0.00033439);(108.812208,0.0003055);(109.028505,0.0033593);(109.032129,0.00937438);(109.039892,0.00055445);(109.065131,0.01086098);(109.076366,0.02456798);(109.084514,0.0193877);(109.101569,0.03796272);(110.027512,0.01774391);(110.036567,0.30183162);(110.060375,1.0);(110.071642,0.02973942);(110.092588,0.00071428);(110.096746,0.14838771);(110.104852,0.00624477);(111.039942,0.02185461);(111.044374,0.0713804);(111.049412,0.00037157);(111.055609,0.35302738);(111.063401,0.06614539);(111.067337,0.00391143);(111.080716,0.020445);(111.091994,0.1092823);(111.100135,0.01253068);(112.039655,0.10375046);(112.050925,0.04989456);(112.058818,0.01634134);(112.062691,0.00140765);(112.071734,0.00061814);(112.076028,0.10531756);(112.087362,0.00314516);(112.095347,0.00492668);(112.099779,0.00191963);(112.112408,0.16729337);(112.896037,0.00040275);(113.034887,0.00978756);(113.046311,0.00234511);(113.05998,0.02544651);(113.071274,0.03383126);(113.10764,0.06830133) | | LC-MS/MS | LC-ESI-QFT | Negative | medium | View Spectrum | (50.509455,0.00009885);(51.524256,0.00017045);(51.979357,0.00011171);(53.187134,0.00013575);(55.017647,0.00018998);(57.966295,0.0001436);(59.707964,0.0001206);(59.966064,0.00016806);(60.318615,0.0001222);(60.986533,0.0001204);(62.178481,0.00012676);(62.676614,0.00017061);(62.936923,0.00015123);(63.961076,0.01140466);(64.556262,0.00011991);(64.968958,0.00361149);(65.038329,0.00108207);(66.033601,0.00113943);(66.259609,0.00011277);(66.453123,0.00011305);(66.53701,0.00011561);(67.017615,0.00193419);(67.028755,0.00019641);(67.927151,0.00013092);(68.729015,0.00012858);(69.507235,0.00011168);(70.532052,0.00014169);(70.988514,0.00015877);(71.131411,0.00012099);(71.371084,0.00012506);(72.785446,0.00012376);(73.249747,0.00016928);(74.989483,0.00310902);(75.988858,0.00017734);(76.859852,0.00015054);(76.96881,0.00038439);(77.964225,0.00230503);(78.148371,0.00013434);(78.567194,0.00015201);(78.957625,0.00023882);(78.984681,0.00228697);(79.956017,0.02436196);(79.958479,0.00059992);(80.963885,0.00450601);(81.033277,0.00196197);(81.044531,0.00066753);(82.028548,0.00084151);(83.012453,0.00015503);(83.477945,0.00011866);(86.187458,0.0001453);(87.855223,0.00017112);(87.968562,0.00011424);(89.885244,0.00013792);(93.000035,0.00126157);(95.933218,0.01484161);(95.950924,0.00539419);(97.463631,0.00015813);(97.674276,0.00014028);(98.653681,0.00015094);(103.061654,0.00012679);(106.174606,0.00015673);(107.048612,0.00015137);(107.711551,0.00015599);(107.999793,0.00301782);(108.013697,0.00103415);(108.02042,1.0);(108.040245,0.00122458);(108.043986,0.00241952);(108.32907,0.00015796);(108.898215,0.00030521);(108.995158,0.00252522);(109.023764,0.08030971);(109.02816,0.03942516);(109.039448,0.01291798);(109.932536,0.00010613);(109.990487,0.00048223);(110.023858,0.00679343);(110.031423,0.00216731);(110.035099,0.0006442);(110.043012,0.00013474);(110.956714,0.02620427);(110.974483,0.13209369);(111.007523,0.00516792);(111.01876,0.00162766);(111.043884,0.00131737) | | LC-MS/MS | LC-ESI-QFT | Negative | high | View Spectrum | (50.407477,0.00012894);(50.435999,0.00011571);(52.299756,0.00014193);(53.633463,0.00011791);(53.784655,0.00011368);(54.160065,0.00012573);(55.017481,0.00013947);(55.031103,0.00011377);(56.72922,0.00011401);(56.734976,0.00014793);(57.154614,0.00011634);(59.309749,0.00013717);(60.812091,0.00014363);(62.003759,0.00012513);(63.961103,0.0095666);(64.20629,0.00011122);(64.349682,0.00013683);(64.968954,0.00311614);(65.038414,0.0010598);(65.594569,0.00011716);(66.033554,0.00076858);(66.734925,0.00016142);(66.73665,0.00091196);(67.017605,0.00191383);(67.028776,0.0005432);(68.901766,0.00014977);(69.570478,0.00010613);(69.747071,0.00010889);(70.36346,0.00010577);(70.641815,0.00011991);(73.933367,0.00014486);(74.380702,0.00015206);(74.637951,0.0001225);(74.703496,0.0001364);(74.989508,0.00309111);(75.988997,0.00015055);(76.911681,0.00012472);(77.31148,0.00012202);(77.964223,0.00253786);(78.984643,0.00241409);(79.617742,0.00012752);(79.95603,0.02685746);(79.958549,0.00058321);(80.963853,0.00487175);(81.033352,0.002472);(81.04455,0.0005716);(81.541393,0.00014941);(82.028539,0.00108577);(83.012646,0.00024747);(86.962545,0.00012301);(86.983606,0.0001761);(87.975674,0.00011036);(92.869577,0.00015113);(93.000093,0.00113035);(93.307928,0.00010579);(95.012462,0.00012224);(95.933178,0.01432873);(95.950962,0.00556993);(96.382568,0.00010771);(101.776266,0.00011724);(105.30286,0.00011302);(107.999327,0.00155775);(108.013567,0.0008295);(108.02042,1.0);(108.040535,0.00259607);(108.044315,0.00068352);(108.898116,0.00030751);(108.99519,0.00252373);(109.023781,0.0798499);(109.028185,0.03867048);(109.039438,0.01320012);(109.064536,0.00012461);(109.990503,0.00033973);(110.023713,0.00674834);(110.027985,0.00019013);(110.031462,0.00143472);(110.035006,0.00097249);(110.04277,0.0001438);(110.712834,0.00017046);(110.952497,0.00018173);(110.956729,0.02392187);(110.974446,0.13197823);(111.007562,0.00409133);(111.018775,0.00133743);(111.043822,0.00152611);(111.470271,0.00013565);(112.213752,0.00015445) | | LC-MS/MS | LC-ESI-QFT | Positive | medium | View Spectrum | (50.075662,0.00052712);(50.077075,0.00052509);(50.425397,0.00051795);(50.443655,0.0006651);(50.910278,0.00055462);(51.079588,0.0005851);(51.50035,0.00058793);(52.00124,0.00060368);(53.039387,0.0013031);(53.206016,0.00053311);(53.625845,0.00051597);(53.831205,0.00052193);(55.018616,0.16305124);(55.054979,0.01414911);(55.985701,0.00055766);(56.05021,0.01229889);(56.057577,0.00051569);(57.602096,0.00061926);(59.061162,0.00185535);(59.678217,0.00054389);(60.072746,0.00052844);(61.321713,0.00061309);(62.142958,0.00052093);(62.668144,0.00049622);(63.207813,0.0005004);(64.106314,0.00051843);(64.131924,0.00048375);(65.039312,0.01650673);(65.484586,0.00051248);(66.124211,0.00055586);(66.36663,0.00050796);(66.552369,0.00051715);(67.042416,0.00374544);(67.054959,0.0812147);(68.050192,0.05095892);(68.058248,0.00442319);(69.034165,0.0010819);(69.045414,0.01957118);(69.070562,0.01064153);(69.089903,0.00062933);(70.029408,0.00813122);(70.065828,0.04360295);(70.103184,0.00056054);(70.301303,0.00054524);(71.069019,0.00052505);(71.180749,0.00050852);(71.700448,0.00054735);(72.907442,0.0005096);(74.84792,0.0004868);(77.010643,0.00057478);(78.628858,0.00054021);(78.985361,0.00163313);(79.021837,0.0313015);(79.05488,0.00298063);(79.591589,0.0005166);(80.050136,0.00268382);(81.034124,0.01110248);(81.0453,0.0006791);(81.07048,0.01506287);(81.882378,0.00051172);(82.041939,0.01880255);(82.053107,0.01302929);(82.065738,0.0333088);(82.267898,0.00055889);(83.060968,0.08152615);(83.124671,0.00058682);(84.04501,0.00416855);(84.081349,0.02491989);(84.172947,0.00056055);(84.301076,0.00060668);(85.349592,0.00049206);(85.954389,0.0005339);(88.560964,0.0005307);(89.205223,0.0005303);(90.619295,0.00058474);(90.998707,0.00060212);(91.054674,0.01489634);(91.694486,0.00052871);(92.050011,0.00220409);(93.0452,0.02121885);(93.07035,0.10969214);(94.029317,0.00156716);(94.065576,0.01040858);(94.073702,0.00577287);(94.120846,0.00055578);(94.807672,0.00051634);(95.037011,0.00130043);(95.049569,0.004704);(95.085941,0.01194563);(96.044831,0.01758907);(101.727697,0.00051695);(102.438852,0.00050729);(104.008008,0.00056128);(107.475043,0.00062498);(108.152224,0.00053306);(109.028588,0.00088106);(109.032122,0.00738554);(109.065145,0.00608821);(109.076457,0.02094917);(109.08454,0.01276466);(109.101591,0.03836952);(109.21614,0.00059137);(110.027389,0.01858529);(110.032212,0.00584945);(110.036555,0.30037125);(110.060375,1.0);(110.071721,0.02815419);(110.079281,0.0008392);(110.096722,0.14807653);(110.104749,0.00288287);(111.027793,0.0006193);(111.04006,0.01800807);(111.044338,0.0677175);(111.055597,0.35234337);(111.063394,0.06496738);(111.080758,0.02028457);(111.091984,0.11113203);(111.09996,0.008585);(112.039651,0.1077865);(112.050915,0.04638063);(112.058814,0.01258651);(112.062541,0.00219241);(112.076026,0.09966909);(112.087157,0.00066221);(112.095366,0.00065187);(112.099673,0.00057012);(112.112409,0.17221269);(112.735212,0.00056758);(113.034796,0.0070889);(113.046179,0.00119936);(113.060011,0.02666975);(113.071317,0.03561591);(113.10763,0.06862589);(113.115302,0.00056899);(113.998278,0.00059557);(114.085888,0.00060281);(114.727314,0.00057785);(114.898891,0.00062773) | | LC-MS/MS | LC-ESI-QFT | Positive | high | View Spectrum | (50.17754,0.0005935);(50.496569,0.00052478);(52.043241,0.00056035);(52.325475,0.0004847);(52.744217,0.0005025);(53.039485,0.00062944);(53.860486,0.00052208);(53.952018,0.000523);(55.01861,0.15419);(55.055015,0.01326175);(55.056915,0.00055374);(55.203717,0.00052519);(55.973408,0.0005092);(56.05023,0.01461545);(56.253931,0.00049733);(58.183853,0.00049128);(58.904301,0.00058779);(59.061082,0.00062436);(59.21651,0.00054409);(59.350383,0.00050217);(59.360468,0.00049668);(61.456163,0.00052867);(64.343056,0.00051161);(65.039307,0.01536932);(65.757555,0.00062216);(65.75886,0.0005749);(66.792769,0.00048554);(67.042324,0.00183069);(67.054962,0.08099887);(67.748118,0.00052337);(68.050169,0.04535315);(68.058217,0.0032041);(68.401311,0.00048401);(69.034343,0.00054678);(69.04542,0.01830069);(69.070575,0.01067359);(70.029406,0.00995486);(70.06584,0.04235443);(70.621551,0.00052086);(71.356473,0.00051029);(71.894935,0.00054634);(73.312532,0.00049705);(73.592792,0.0005787);(73.601788,0.00045078);(74.464761,0.0005139);(74.523405,0.00049991);(74.721355,0.00047192);(74.859363,0.00064627);(75.24924,0.00053962);(77.791175,0.00050907);(77.86865,0.00052637);(77.998065,0.00061013);(78.45631,0.00053688);(78.732334,0.0004745);(78.985559,0.00118095);(79.021824,0.03160967);(79.054815,0.00122908);(79.393332,0.00051255);(80.050185,0.00195251);(80.159254,0.00052282);(80.196236,0.00054285);(80.365004,0.00049793);(80.40095,0.00054694);(80.868232,0.00052011);(81.034108,0.01279912);(81.045382,0.00224795);(81.070473,0.01412783);(82.041941,0.01364109);(82.053129,0.01177738);(82.065726,0.03679177);(82.729663,0.00060219);(83.034254,0.00057864);(83.06098,0.08411218);(84.044908,0.00441308);(84.064353,0.00065448);(84.081334,0.02561163);(84.71526,0.00050506);(85.076204,0.00075824);(85.601171,0.00050864);(86.145485,0.00054226);(88.422784,0.00049484);(88.770243,0.00054885);(88.968751,0.00050199);(89.288513,0.00051331);(89.58916,0.00051297);(90.173905,0.0005429);(91.05475,0.01387436);(91.24209,0.00057793);(92.049841,0.0021964);(92.058036,0.00054393);(92.609312,0.00050619);(93.045174,0.02109081);(93.070358,0.10395039);(94.029092,0.00148079);(94.065576,0.0078329);(94.073672,0.00262883);(95.049606,0.00898788);(95.060869,0.00155597);(95.073429,0.00052985);(95.086021,0.01188149);(95.702255,0.00054636);(95.841349,0.00064848);(96.044848,0.01983611);(96.40203,0.00059917);(97.727541,0.00055452);(98.399474,0.00061296);(99.746365,0.00051617);(101.756968,0.00056436);(102.833458,0.00058413);(103.922168,0.00053399);(106.26361,0.00061323);(107.543076,0.00050004);(108.718974,0.00057376);(108.744004,0.00071903);(109.02847,0.00064956);(109.03224,0.00704798);(109.052584,0.0006773);(109.065135,0.0097781);(109.076322,0.01974124);(109.084511,0.01234232);(109.101545,0.03862346);(110.027407,0.01727065);(110.032263,0.00305455);(110.036549,0.29894602);(110.060369,1.0);(110.071653,0.03134975);(110.096725,0.14002977);(110.104711,0.0052628);(110.400717,0.00055704);(111.039999,0.02154067);(111.044348,0.06867645);(111.055582,0.36211823);(111.06333,0.06368261);(111.080719,0.02110164);(111.091995,0.11182138);(111.099954,0.00859987);(112.039644,0.10344022);(112.0509,0.04113732);(112.05883,0.01659482);(112.062344,0.00107729);(112.075996,0.099933);(112.087196,0.00088181);(112.095207,0.00227199);(112.112383,0.16674313);(113.034893,0.00479616);(113.042879,0.00060014);(113.04626,0.00068131);(113.05996,0.02661526);(113.071264,0.03455269);(113.075285,0.00052127);(113.107621,0.06482589);(113.252276,0.00062615);(116.016718,0.00057359) | | Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,0.0052598234);(43.01838972,0.0515888162);(51.0234751,0.004895971);(55.01838972,0.1173823363);(57.03403978,0.1331291203);(67.01838972,0.0060929308);(69.03403978,0.2059801221);(79.01838972,0.3061596987);(80.99765427,0.0846179862);(81.03403978,0.5967278607);(83.01330434,0.364352843);(85.0289544,0.2830935123);(111.0446045,97.84071898) | | Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,0.0465562609);(43.01838972,0.1021541145);(51.0234751,0.0721922374);(55.01838972,1.200351208);(57.03403978,0.6291496729);(67.01838972,0.0102988372);(69.03403978,1.895988105);(79.01838972,1.238350966);(80.99765427,0.1820010848);(81.03403978,3.744406416);(83.01330434,0.6893411921);(85.0289544,0.2627488309);(111.0446045,89.92646108) | | Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,2.918290103);(43.01838972,1.328078513);(51.0234751,5.059040406);(55.01838972,10.07036108);(57.03403978,3.550344365);(67.01838972,1.297535692);(69.03403978,5.016161741);(79.01838972,17.72450725);(80.99765427,1.382790837);(81.03403978,27.17111072);(83.01330434,3.279475177);(85.0289544,2.173471479);(111.0446045,19.02883263) | | Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (25.00782503,0.060399693);(41.00273965,0.0398040872);(49.00782503,0.0002146817);(53.00273965,0.0257004716);(55.01838972,0.0190248265);(65.00273965,0.000329045);(67.01838972,0.0661322096);(77.00273965,0.0882391484);(79.01838972,0.1811108085);(80.99765427,0.0176019662);(83.01330434,0.0576496622);(109.0289544,99.4437934) | | Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (25.00782503,0.1487967816);(41.00273965,0.2705152299);(49.00782503,0.008513555);(53.00273965,0.2470382326);(55.01838972,0.1648843612);(65.00273965,0.0108723302);(67.01838972,0.7153933982);(77.00273965,1.083565918);(79.01838972,0.7173814032);(80.99765427,0.3419205831);(83.01330434,0.5887706204);(109.0289544,95.70234759) | | Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (25.00782503,1.168263086);(41.00273965,6.498666767);(49.00782503,1.444162706);(53.00273965,3.744906439);(55.01838972,3.987117582);(65.00273965,0.4002874522);(67.01838972,8.112275921);(77.00273965,9.719939745);(79.01838972,10.18845023);(80.99765427,2.543723187);(83.01330434,2.617307573);(109.0289544,49.57489931) | | Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (109.0295,100.0);(109.0295,100.0) | | Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (109.0295,100.0);(109.0295,100.0) | | Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,100.0);(53.00329,53.06);(55.01894,23.31);(77.00329,21.7);(79.01894,20.72) | | Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (111.04406,100.0);(111.04406,100.0) | | Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (65.03858,100.0);(83.04914,26.72) | | Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,19.26);(55.01784,14.82);(63.02293,46.23);(65.03858,100.0);(81.03349,20.71);(83.04914,25.98);(111.04406,13.99);(111.04406,13.99) |
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