| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks |
|---|
| | | | | | |
|---|
| GC-MS | GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) | Positive | Not Available | View Spectrum | (85.0,0.04004004);(86.0,0.007007007);(87.0,0.03003003);(88.0,0.0920920921);(89.0,0.1651651652);(90.0,0.0870870871);(91.0,0.1311311311);(92.0,0.046046046);(93.0,0.032032032);(94.0,0.007007007);(95.0,0.023023023);(96.0,0.006006006);(97.0,0.013013013);(98.0,0.005005005);(99.0,0.028028028);(100.0,0.009009009);(101.0,0.1131131131);(102.0,0.1661661662);(103.0,0.0750750751);(104.0,0.022022022);(105.0,0.0750750751);(106.0,0.011011011);(107.0,0.028028028);(108.0,0.004004004);(109.0,0.023023023);(110.0,0.006006006);(111.0,0.005005005);(112.0,0.001001001);(113.0,0.008008008);(114.0,0.014014014);(115.0,0.2932932933);(116.0,0.0980980981);(117.0,0.1001001001);(118.0,0.0930930931);(119.0,0.0730730731);(120.0,0.014014014);(121.0,0.049049049);(122.0,0.009009009);(123.0,0.008008008);(124.0,0.017017017);(125.0,0.024024024);(126.0,0.004004004);(127.0,0.014014014);(128.0,0.02002002);(129.0,0.033033033);(130.0,0.02002002);(131.0,0.0760760761);(132.0,0.022022022);(133.0,0.1241241241);(134.0,0.023023023);(135.0,0.1441441441);(136.0,0.021021021);(137.0,0.012012012);(138.0,0.002002002);(139.0,0.1731731732);(140.0,0.021021021);(141.0,0.014014014);(142.0,0.039039039);(143.0,0.0500500501);(144.0,0.021021021);(145.0,0.1051051051);(146.0,0.0600600601);(147.0,0.2122122122);(148.0,0.0690690691);(149.0,0.0930930931);(150.0,0.03003003);(151.0,0.031031031);(152.0,0.003003003);(153.0,0.002002002);(155.0,0.002002002);(157.0,0.009009009);(158.0,0.005005005);(159.0,0.0760760761);(160.0,0.021021021);(161.0,0.0820820821);(162.0,0.016016016);(163.0,0.015015015);(164.0,0.011011011);(165.0,0.003003003);(166.0,0.004004004);(167.0,0.003003003);(168.0,0.001001001);(171.0,0.004004004);(172.0,0.002002002);(173.0,0.032032032);(174.0,0.013013013);(175.0,0.1731731732);(176.0,0.0540540541);(177.0,0.0800800801);(178.0,0.017017017);(179.0,0.3353353353);(180.0,0.0580580581);(181.0,0.022022022);(184.0,0.001001001);(185.0,0.024024024);(186.0,0.006006006);(187.0,0.019019019);(188.0,0.006006006);(189.0,0.031031031);(190.0,0.0580580581);(191.0,0.1191191191);(192.0,0.1001001001);(193.0,0.033033033);(194.0,0.005005005);(195.0,0.003003003);(198.0,0.001001001);(199.0,0.001001001);(201.0,0.005005005);(202.0,0.011011011);(203.0,0.1741741742);(204.0,0.044044044);(205.0,0.029029029);(206.0,0.005005005);(207.0,0.01001001);(208.0,0.004004004);(209.0,0.007007007);(210.0,0.002002002);(211.0,0.001001001);(212.0,0.001001001);(215.0,0.001001001);(216.0,0.004004004);(217.0,0.032032032);(218.0,0.015015015);(219.0,1.0);(220.0,0.2442442442);(221.0,0.0780780781);(222.0,0.015015015);(223.0,0.0840840841);(224.0,0.036036036);(225.0,0.014014014);(226.0,0.001001001);(231.0,0.005005005);(232.0,0.002002002);(233.0,0.1151151151);(234.0,0.043043043);(235.0,0.019019019);(236.0,0.011011011);(237.0,0.002002002);(243.0,0.001001001);(244.0,0.003003003);(245.0,0.002002002);(247.0,0.016016016);(248.0,0.009009009);(249.0,0.6186186186);(250.0,0.1891891892);(251.0,0.0780780781);(252.0,0.018018018);(253.0,0.001001001);(263.0,0.004004004);(264.0,0.002002002);(265.0,0.001001001);(266.0,0.001001001);(267.0,0.003003003);(268.0,0.001001001);(269.0,0.001001001);(270.0,0.001001001);(271.0,0.002002002);(272.0,0.001001001);(273.0,0.001001001);(274.0,0.001001001);(275.0,0.002002002);(276.0,0.001001001);(277.0,0.004004004);(278.0,0.003003003);(279.0,0.003003003);(280.0,0.002002002);(281.0,0.002002002);(291.0,0.001001001);(292.0,0.018018018);(293.0,0.7517517518);(294.0,0.2392392392);(295.0,0.0920920921);(296.0,0.02002002);(297.0,0.002002002);(298.0,0.001001001);(299.0,0.002002002);(300.0,0.003003003);(301.0,0.002002002);(302.0,0.003003003);(303.0,0.001001001);(304.0,0.002002002);(305.0,0.002002002);(306.0,0.001001001);(307.0,0.037037037);(308.0,0.4734734735);(309.0,0.1461461461);(310.0,0.0560560561);(311.0,0.012012012);(312.0,0.002002002) | | GC-MS | GC-MS | Not Available | Not Available | View Spectrum | (70.0,0.03);(71.0,0.048);(72.0,0.082);(76.0,0.14);(77.0,0.147);(78.0,0.036);(79.0,0.071);(80.0,0.018);(81.0,0.03);(82.0,0.022);(83.0,0.047);(85.0,0.05);(87.0,0.028);(88.0,0.088);(89.0,0.199);(90.0,0.088);(91.0,0.125);(92.0,0.038);(93.0,0.036);(95.0,0.031);(96.0,0.012);(97.0,0.02);(99.0,0.029);(101.0,0.111);(102.0,0.143);(103.0,0.128);(104.0,0.028);(105.0,0.07);(107.0,0.025);(108.0,0.008);(109.0,0.023);(113.0,0.014);(115.0,0.248);(116.0,0.095);(117.0,0.101);(118.0,0.08);(119.0,0.066);(120.0,0.017);(121.0,0.044);(122.0,0.012);(124.0,0.014);(125.0,0.025);(126.0,0.008);(127.0,0.019);(129.0,0.037);(131.0,0.078);(133.0,0.131);(135.0,0.134);(136.0,0.022);(137.0,0.015);(139.0,0.171);(140.0,0.078);(141.0,0.015);(142.0,0.033);(143.0,0.052);(144.0,0.021);(145.0,0.092);(146.0,0.064);(150.0,0.028);(151.0,0.024);(157.0,0.013);(159.0,0.073);(160.0,0.037);(161.0,0.075);(162.0,0.015);(163.0,0.019);(173.0,0.029);(174.0,0.022);(175.0,0.155);(176.0,0.045);(177.0,0.076);(178.0,0.015);(179.0,0.274);(180.0,0.05);(181.0,0.022);(185.0,0.023);(187.0,0.018);(189.0,0.034);(190.0,0.051);(191.0,0.116);(192.0,0.091);(193.0,0.036);(194.0,0.007);(203.0,0.158);(204.0,0.056);(205.0,0.051);(209.0,0.013);(217.0,0.047);(218.0,0.034);(219.0,1.0);(220.0,0.251);(221.0,0.081);(222.0,0.013);(223.0,0.079);(224.0,0.027);(225.0,0.014);(233.0,0.104);(234.0,0.036);(235.0,0.023);(236.0,0.01);(247.0,0.016);(249.0,0.654);(250.0,0.163);(251.0,0.07);(252.0,0.015);(293.0,0.833);(294.0,0.252);(295.0,0.102);(296.0,0.019);(297.0,0.006);(307.0,0.037);(308.0,0.595);(309.0,0.176);(310.0,0.076);(311.0,0.015) | | GC-MS | EI-B | positive | Not Available | View Spectrum | (39.0,13.6);(40.0,1.6);(41.0,13.6);(42.0,0.32);(43.0,17.6);(44.0,3.2);(45.0,4.8);(50.0,0.32);(51.0,8.0);(52.0,1.6);(53.0,4.8);(55.0,1.28);(56.0,6.4);(57.0,12.8);(58.0,2.4);(59.0,0.56);(60.0,5.6);(61.0,2.4);(62.0,3.2);(63.0,1.28);(64.0,4.0);(65.0,17.6);(66.0,2.4);(67.0,0.48);(68.0,4.0);(69.0,8.8);(70.0,3.2);(71.0,0.64);(72.0,2.4);(73.0,8.8);(74.0,4.0);(75.0,0.32);(76.0,1.6);(77.0,6.4);(78.0,1.6);(79.0,0.32);(81.0,5.6);(82.0,6.4);(83.0,8.8);(84.0,0.24);(85.0,7.2);(86.0,1.6);(87.0,4.0);(89.0,0.88);(90.0,4.8);(91.0,27.2);(92.0,2.4);(93.0,0.24);(94.0,4.8);(95.0,4.8);(96.0,4.0);(97.0,0.4);(98.0,1.6);(99.0,2.4);(101.0,2.4);(105.0,0.16);(107.0,12.0);(108.0,3.2);(109.0,2.4);(110.0,0.24);(111.0,3.2);(112.0,1.6);(113.0,2.4);(114.0,0.16);(115.0,2.4);(117.0,1.6);(118.0,2.4);(119.0,3.2);(120.0,5.6);(121.0,3.2);(122.0,3.2);(123.0,0.56);(125.0,2.4);(127.0,2.4);(129.0,3.2);(130.0,0.16);(131.0,1.6);(135.0,5.6);(136.0,6.4);(137.0,0.32);(139.0,1.6);(141.0,2.4);(143.0,1.6);(145.0,0.16);(146.0,4.0);(147.0,44.0);(148.0,4.8);(149.0,0.56);(154.0,2.4);(155.0,1.6);(156.0,1.6);(157.0,0.24);(161.0,1.6);(163.0,37.6);(164.0,99.99);(165.0,1.04);(166.0,2.4) | | GC-MS | EI-B | positive | Not Available | View Spectrum | (18.0,1.46);(27.0,2.28);(29.0,1.53);(38.0,3.02);(39.0,11.76);(40.0,1.17);(41.0,1.25);(45.0,3.9);(50.0,3.94);(51.0,6.35);(52.0,1.36);(53.0,3.96);(55.0,2.35);(59.0,1.58);(61.0,2.33);(62.0,6.32);(63.0,13.55);(64.0,4.81);(65.0,18.9);(66.0,2.1);(68.0,1.7);(69.0,1.45);(74.0,2.39);(75.0,2.75);(77.0,6.06);(78.0,1.25);(79.0,3.28);(89.0,11.2);(90.0,4.35);(91.0,25.04);(92.0,2.75);(94.0,2.61);(95.0,1.46);(101.0,1.95);(107.0,13.85);(108.0,1.71);(110.0,1.36);(117.0,1.03);(118.0,26.44);(119.0,26.12);(120.0,3.92);(121.0,2.16);(123.0,2.05);(135.0,2.53);(136.0,4.86);(146.0,3.84);(147.0,44.31);(148.0,4.32);(163.0,25.81);(164.0,99.99);(165.0,10.04);(166.0,1.05) | | GC-MS | GC-EI-TOF | positive | Not Available | View Spectrum | (85.0,4.004004);(86.0,0.700701);(87.0,3.003003);(88.0,9.209209);(89.0,16.516517);(90.0,8.708709);(91.0,13.113113);(92.0,4.604605);(93.0,3.203203);(94.0,0.700701);(95.0,2.302302);(96.0,0.600601);(97.0,1.301301);(98.0,0.500501);(99.0,2.802803);(100.0,0.900901);(101.0,11.311311);(102.0,16.616617);(103.0,7.507508);(104.0,2.202202);(105.0,7.507508);(106.0,1.101101);(107.0,2.802803);(108.0,0.4004);(109.0,2.302302);(110.0,0.600601);(111.0,0.500501);(112.0,0.1001);(113.0,0.800801);(114.0,1.401401);(115.0,29.329329);(116.0,9.80981);(117.0,10.01001);(118.0,9.309309);(119.0,7.307307);(120.0,1.401401);(121.0,4.904905);(122.0,0.900901);(123.0,0.800801);(124.0,1.701702);(125.0,2.402402);(126.0,0.4004);(127.0,1.401401);(128.0,2.002002);(129.0,3.303303);(130.0,2.002002);(131.0,7.607608);(132.0,2.202202);(133.0,12.412412);(134.0,2.302302);(135.0,14.414414);(136.0,2.102102);(137.0,1.201201);(138.0,0.2002);(139.0,17.317317);(140.0,2.102102);(141.0,1.401401);(142.0,3.903904);(143.0,5.005005);(144.0,2.102102);(145.0,10.510511);(146.0,6.006006);(147.0,21.221221);(148.0,6.906907);(149.0,9.309309);(150.0,3.003003);(151.0,3.103103);(152.0,0.3003);(153.0,0.2002);(155.0,0.2002);(157.0,0.900901);(158.0,0.500501);(159.0,7.607608);(160.0,2.102102);(161.0,8.208208);(162.0,1.601602);(163.0,1.501502);(164.0,1.101101);(165.0,0.3003);(166.0,0.4004);(167.0,0.3003);(168.0,0.1001);(171.0,0.4004);(172.0,0.2002);(173.0,3.203203);(174.0,1.301301);(175.0,17.317317);(176.0,5.405405);(177.0,8.008008);(178.0,1.701702);(179.0,33.533534);(180.0,5.805806);(181.0,2.202202);(184.0,0.1001);(185.0,2.402402);(186.0,0.600601);(187.0,1.901902);(188.0,0.600601);(189.0,3.103103);(190.0,5.805806);(191.0,11.911912);(192.0,10.01001);(193.0,3.303303);(194.0,0.500501);(195.0,0.3003);(198.0,0.1001);(199.0,0.1001);(201.0,0.500501);(202.0,1.101101);(203.0,17.417417);(204.0,4.404404);(205.0,2.902903);(206.0,0.500501);(207.0,1.001001);(208.0,0.4004);(209.0,0.700701);(210.0,0.2002);(211.0,0.1001);(212.0,0.1001);(215.0,0.1001);(216.0,0.4004);(217.0,3.203203);(218.0,1.501502);(219.0,100.0);(220.0,24.424424);(221.0,7.807808);(222.0,1.501502);(223.0,8.408408);(224.0,3.603604);(225.0,1.401401);(226.0,0.1001);(231.0,0.500501);(232.0,0.2002);(233.0,11.511512);(234.0,4.304304);(235.0,1.901902);(236.0,1.101101);(237.0,0.2002);(243.0,0.1001);(244.0,0.3003);(245.0,0.2002);(247.0,1.601602);(248.0,0.900901);(249.0,61.861862);(250.0,18.918919);(251.0,7.807808);(252.0,1.801802);(253.0,0.1001);(263.0,0.4004);(264.0,0.2002);(265.0,0.1001);(266.0,0.1001);(267.0,0.3003);(268.0,0.1001);(269.0,0.1001);(270.0,0.1001);(271.0,0.2002);(272.0,0.1001);(273.0,0.1001);(274.0,0.1001);(275.0,0.2002);(276.0,0.1001);(277.0,0.4004);(278.0,0.3003);(279.0,0.3003);(280.0,0.2002);(281.0,0.2002);(291.0,0.1001);(292.0,1.801802);(293.0,75.175175);(294.0,23.923924);(295.0,9.209209);(296.0,2.002002);(297.0,0.2002);(298.0,0.1001);(299.0,0.2002);(300.0,0.3003);(301.0,0.2002);(302.0,0.3003);(303.0,0.1001);(304.0,0.2002);(305.0,0.2002);(306.0,0.1001);(307.0,3.703704);(308.0,47.347347);(309.0,14.614615);(310.0,5.605606);(311.0,1.201201);(312.0,0.2002) | | GC-MS | GC-MS | Not Available | Not Available | View Spectrum | (70.0,0.03);(71.0,0.048);(72.0,0.082);(76.0,0.14);(77.0,0.147);(78.0,0.036);(79.0,0.071);(80.0,0.018);(81.0,0.03);(82.0,0.022);(83.0,0.047);(85.0,0.05);(87.0,0.028);(88.0,0.088);(89.0,0.199);(90.0,0.088);(91.0,0.125);(92.0,0.038);(93.0,0.036);(95.0,0.031);(96.0,0.012);(97.0,0.02);(99.0,0.029);(101.0,0.111);(102.0,0.143);(103.0,0.128);(104.0,0.028);(105.0,0.07);(107.0,0.025);(108.0,0.008);(109.0,0.023);(113.0,0.014);(115.0,0.248);(116.0,0.095);(117.0,0.101);(118.0,0.08);(119.0,0.066);(120.0,0.017);(121.0,0.044);(122.0,0.012);(124.0,0.014);(125.0,0.025);(126.0,0.008);(127.0,0.019);(129.0,0.037);(131.0,0.078);(133.0,0.131);(135.0,0.134);(136.0,0.022);(137.0,0.015);(139.0,0.171);(140.0,0.078);(141.0,0.015);(142.0,0.033);(143.0,0.052);(144.0,0.021);(145.0,0.092);(146.0,0.064);(150.0,0.028);(151.0,0.024);(157.0,0.013);(159.0,0.073);(160.0,0.037);(161.0,0.075);(162.0,0.015);(163.0,0.019);(173.0,0.029);(174.0,0.022);(175.0,0.155);(176.0,0.045);(177.0,0.076);(178.0,0.015);(179.0,0.274);(180.0,0.05);(181.0,0.022);(185.0,0.023);(187.0,0.018);(189.0,0.034);(190.0,0.051);(191.0,0.116);(192.0,0.091);(193.0,0.036);(194.0,0.007);(203.0,0.158);(204.0,0.056);(205.0,0.051);(209.0,0.013);(217.0,0.047);(218.0,0.034);(219.0,1.0);(220.0,0.251);(221.0,0.081);(222.0,0.013);(223.0,0.079);(224.0,0.027);(225.0,0.014);(233.0,0.104);(234.0,0.036);(235.0,0.023);(236.0,0.01);(247.0,0.016);(249.0,0.654);(250.0,0.163);(251.0,0.07);(252.0,0.015);(293.0,0.833);(294.0,0.252);(295.0,0.102);(296.0,0.019);(297.0,0.006);(307.0,0.037);(308.0,0.595);(309.0,0.176);(310.0,0.076);(311.0,0.015) | | GC-MS | GC-EI-TOF | positive | Not Available | View Spectrum | (85.0,3.603604);(86.0,0.700701);(87.0,3.903904);(88.0,10.21021);(89.0,21.121121);(90.0,9.90991);(91.0,15.515516);(92.0,4.004004);(93.0,2.502503);(94.0,0.600601);(95.0,2.102102);(96.0,0.3003);(97.0,0.700701);(98.0,0.500501);(99.0,2.602603);(100.0,0.700701);(101.0,12.912913);(102.0,16.116116);(103.0,7.307307);(104.0,1.201201);(105.0,7.807808);(106.0,0.700701);(107.0,2.002002);(108.0,0.4004);(109.0,1.501502);(110.0,0.500501);(111.0,0.4004);(113.0,0.600601);(114.0,0.800801);(115.0,29.229229);(116.0,8.608609);(117.0,9.009009);(118.0,9.209209);(119.0,6.906907);(120.0,1.201201);(121.0,4.204204);(122.0,0.600601);(123.0,0.600601);(124.0,1.201201);(125.0,1.401401);(126.0,0.1001);(127.0,1.101101);(128.0,1.301301);(129.0,2.502503);(130.0,1.401401);(131.0,6.606607);(132.0,1.701702);(133.0,10.41041);(134.0,1.501502);(135.0,13.913914);(136.0,1.501502);(137.0,0.900901);(138.0,0.1001);(139.0,13.213213);(140.0,1.301301);(141.0,1.001001);(142.0,2.402402);(143.0,3.603604);(144.0,1.601602);(145.0,9.70971);(146.0,4.604605);(147.0,19.219219);(148.0,6.006006);(149.0,8.308308);(150.0,2.102102);(151.0,2.302302);(152.0,0.2002);(157.0,0.500501);(158.0,0.1001);(159.0,6.806807);(160.0,1.601602);(161.0,6.906907);(162.0,1.001001);(163.0,1.001001);(164.0,0.600601);(165.0,0.3003);(166.0,0.2002);(167.0,0.1001);(168.0,0.1001);(171.0,0.4004);(172.0,0.4004);(173.0,2.102102);(174.0,0.900901);(175.0,16.116116);(176.0,4.404404);(177.0,7.107107);(178.0,1.201201);(179.0,30.33033);(180.0,4.204204);(181.0,1.501502);(182.0,0.1001);(183.0,0.3003);(185.0,1.801802);(186.0,0.2002);(187.0,1.101101);(188.0,0.3003);(189.0,1.801802);(190.0,4.304304);(191.0,10.710711);(192.0,7.507508);(193.0,2.302302);(194.0,0.3003);(195.0,0.1001);(199.0,0.1001);(201.0,0.1001);(202.0,0.600601);(203.0,16.316316);(204.0,2.802803);(205.0,2.002002);(206.0,0.500501);(207.0,1.001001);(209.0,0.500501);(210.0,0.1001);(214.0,0.1001);(216.0,0.1001);(217.0,2.102102);(218.0,0.900901);(219.0,100.0);(220.0,22.722723);(221.0,6.306306);(222.0,0.700701);(223.0,6.906907);(224.0,1.701702);(225.0,0.700701);(231.0,0.1001);(233.0,10.41041);(234.0,2.802803);(235.0,1.001001);(236.0,0.500501);(237.0,0.2002);(238.0,0.1001);(241.0,0.2002);(247.0,1.101101);(248.0,0.700701);(249.0,60.16016);(250.0,17.317317);(251.0,6.306306);(252.0,1.101101);(253.0,0.2002);(254.0,0.2002);(258.0,0.1001);(261.0,0.1001);(263.0,0.3003);(265.0,0.1001);(266.0,0.1001);(267.0,0.2002);(268.0,0.1001);(269.0,0.1001);(271.0,0.1001);(272.0,0.2002);(273.0,0.1001);(277.0,0.2002);(279.0,0.1001);(280.0,0.1001);(282.0,0.1001);(292.0,1.001001);(293.0,73.473473);(294.0,21.721722);(295.0,7.607608);(296.0,1.501502);(297.0,0.2002);(300.0,0.1001);(303.0,0.2002);(304.0,0.1001);(307.0,2.702703);(308.0,41.041041);(309.0,10.910911);(310.0,3.903904);(311.0,0.700701);(312.0,0.1001);(315.0,0.1001);(361.0,0.1001);(391.0,0.1001);(398.0,0.1001);(408.0,0.1001);(410.0,0.1001);(435.0,0.1001);(451.0,0.1001);(455.0,0.1001);(456.0,0.1001);(466.0,0.1001);(485.0,0.1001) | | Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,0.9579559974);(29.00219012,1.029770614);(43.98927962,1.96968249);(44.99710422,4.104097559);(46.00492882,0.9985938764);(49.00727602,0.9456476241);(89.03857442,2.600427157);(91.05422362,2.309499812);(94.00492882,1.201820809);(94.04131312,1.894249945);(95.04913772,1.085709204);(104.0256639,2.880020853);(105.0334885,2.77624487);(109.0284026,1.236899885);(116.0256639,3.4497657);(117.0334885,4.842782873);(118.0413131,11.00624141);(119.044701,0.9996569745);(119.0491377,6.471638282);(120.0569623,8.33823264);(129.0334885,1.373610358);(133.0284026,1.38043151);(134.0362272,1.209484691);(135.0440518,1.867454566);(136.0518764,1.346014063);(146.0362272,8.005228926);(147.0440518,6.76917215);(149.0233167,0.9873016597);(163.0389659,2.831655589);(164.0467905,11.90378329);(165.0501894,1.226924616) | | Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (59.03115062,1.880761508);(71.03115062,1.088314728);(73.04679982,11.24424976);(74.04796012,0.9621281328);(74.05462442,1.244303757);(75.02606472,3.036462683);(75.06244902,0.9632543632);(89.04171392,2.253805768);(90.04953852,0.8310266557);(117.036628,0.7853433595);(175.0573631,1.812377546);(177.0730123,2.053498387);(179.0522772,0.8686675224);(189.0730123,1.26969946);(191.0886615,4.380407806);(193.1043107,1.185898617);(203.0522772,0.8809263778);(205.0679264,1.005453758);(207.0835756,2.326785362);(218.075751,0.9742468602);(219.0835756,7.02852034);(220.0859492,1.321090722);(221.0628405,2.547392449);(234.0706651,1.002183478);(235.0784897,3.351513811);(236.0863143,1.706903303);(237.0941389,1.856436561);(292.0945397,1.125133104);(293.1023643,6.444013504);(294.1042961,1.689997857);(308.1258381,1.105131408) | | Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (43.98927962,1.394850349);(44.99710422,2.906357721);(46.00492882,0.707164238);(59.01275342,0.5620674356);(91.05422362,0.8245508751);(91.98927962,0.5690220354);(94.00492882,0.8510814223);(94.04131312,1.341432038);(95.04913772,0.7688558283);(104.0256639,3.505545155);(105.0334885,4.144927323);(109.0284026,0.8759230206);(116.0256639,3.045570848);(117.0334885,5.751481062);(118.0413131,8.806341757);(119.044701,0.7998480706);(119.0491377,7.918146548);(120.0525304,0.7203644224);(120.0569623,5.627479409);(129.0334885,0.7716652782);(133.0284026,0.9775663764);(134.0362272,0.8565086769);(135.0440518,1.316047071);(136.0518764,0.9531933172);(146.0362272,5.189515506);(147.0440518,2.810364152);(149.0233167,0.6991675419);(162.0311413,1.987468237);(163.0389659,1.160799428);(164.0467905,8.248923305);(165.0501894,0.850217684) | | LC-MS/MS | EI-B (HITACHI M-52) | Positive | Not Available | View Spectrum | (39.0,0.1361361361);(40.0,0.016016016);(41.0,0.1361361361);(42.0,0.003003003);(43.0,0.1761761762);(44.0,0.032032032);(45.0,0.048048048);(50.0,0.003003003);(51.0,0.0800800801);(52.0,0.016016016);(53.0,0.048048048);(55.0,0.013013013);(56.0,0.0640640641);(57.0,0.1281281281);(58.0,0.024024024);(59.0,0.006006006);(60.0,0.0560560561);(61.0,0.024024024);(62.0,0.032032032);(63.0,0.013013013);(64.0,0.04004004);(65.0,0.1761761762);(66.0,0.024024024);(67.0,0.005005005);(68.0,0.04004004);(69.0,0.0880880881);(70.0,0.032032032);(71.0,0.006006006);(72.0,0.024024024);(73.0,0.0880880881);(74.0,0.04004004);(75.0,0.003003003);(76.0,0.016016016);(77.0,0.0640640641);(78.0,0.016016016);(79.0,0.003003003);(81.0,0.0560560561);(82.0,0.0640640641);(83.0,0.0880880881);(84.0,0.002002002);(85.0,0.0720720721);(86.0,0.016016016);(87.0,0.04004004);(89.0,0.009009009);(90.0,0.048048048);(91.0,0.2722722723);(92.0,0.024024024);(93.0,0.002002002);(94.0,0.048048048);(95.0,0.048048048);(96.0,0.04004004);(97.0,0.004004004);(98.0,0.016016016);(99.0,0.024024024);(101.0,0.024024024);(105.0,0.002002002);(107.0,0.1201201201);(108.0,0.032032032);(109.0,0.024024024);(110.0,0.002002002);(111.0,0.032032032);(112.0,0.016016016);(113.0,0.024024024);(114.0,0.002002002);(115.0,0.024024024);(117.0,0.016016016);(118.0,0.024024024);(119.0,0.032032032);(120.0,0.0560560561);(121.0,0.032032032);(122.0,0.032032032);(123.0,0.006006006);(125.0,0.024024024);(127.0,0.024024024);(129.0,0.032032032);(130.0,0.002002002);(131.0,0.016016016);(135.0,0.0560560561);(136.0,0.0640640641);(137.0,0.003003003);(139.0,0.016016016);(141.0,0.024024024);(143.0,0.016016016);(145.0,0.002002002);(146.0,0.04004004);(147.0,0.4404404404);(148.0,0.048048048);(149.0,0.006006006);(154.0,0.024024024);(155.0,0.016016016);(156.0,0.016016016);(157.0,0.002002002);(161.0,0.016016016);(163.0,0.3763763764);(164.0,1.0);(165.0,0.01001001);(166.0,0.024024024) | | LC-MS/MS | LC-ESI-QQ (API3000, Applied Biosystems) | Negative | Not Available | View Spectrum | (58.6,0.001001001);(59.3,0.001001001);(91.1,0.0610610611);(116.6,0.001001001);(118.9,0.0710710711);(127.3,0.001001001);(127.8,0.001001001);(134.8,0.001001001);(162.9,1.0);(164.1,0.001001001) | | LC-MS/MS | LC-ESI-QQ (API3000, Applied Biosystems) | Negative | Not Available | View Spectrum | (34.9,0.002002002);(37.1,0.002002002);(59.1,0.002002002);(91.1,0.1331331331);(93.4,0.002002002);(106.9,0.001001001);(117.4,0.001001001);(118.5,0.019019019);(119.1,1.0);(129.2,0.001001001);(135.0,0.003003003);(163.1,0.2692692693) | | LC-MS/MS | LC-ESI-QQ (API3000, Applied Biosystems) | Negative | Not Available | View Spectrum | (34.9,0.008008008);(37.2,0.006006006);(59.3,0.001001001);(90.9,0.035035035);(92.8,0.046046046);(100.7,0.001001001);(103.8,0.001001001);(104.4,0.002002002);(107.4,0.003003003);(117.1,0.008008008);(118.5,0.014014014);(119.0,1.0);(121.4,0.001001001);(135.1,0.002002002);(144.9,0.001001001);(163.2,0.019019019) | | LC-MS/MS | LC-ESI-QQ (API3000, Applied Biosystems) | Negative | Not Available | View Spectrum | (35.2,0.029029029);(37.2,0.023023023);(64.8,0.016016016);(89.5,0.004004004);(91.1,0.0670670671);(93.0,0.3473473473);(101.4,0.005005005);(103.8,0.015015015);(105.9,0.004004004);(117.1,0.0960960961);(119.1,1.0);(134.1,0.002002002) | | LC-MS/MS | LC-ESI-QQ (API3000, Applied Biosystems) | Negative | Not Available | View Spectrum | (35.0,0.0570570571);(37.2,0.049049049);(41.8,0.009009009);(65.2,0.1081081081);(89.0,0.028028028);(91.1,0.1491491491);(92.0,0.0700700701);(93.1,1.0);(104.0,0.047047047);(116.3,0.015015015);(116.9,0.2662662663);(119.0,0.6046046046);(161.5,0.006006006) | | LC-MS/MS | LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) | Positive | Not Available | View Spectrum | (65.0396,0.0670670671);(77.0391,0.021021021);(91.0544,0.4824824825);(119.0497,0.5135135135);(147.0438,1.0);(165.0551,0.041041041) | | LC-MS/MS | LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) | Negative | Not Available | View Spectrum | (93.0354,0.0550550551);(119.0495,1.0);(119.3241,0.0520520521);(163.0395,0.1851851852) | | LC-MS/MS | LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) | Negative | Not Available | View Spectrum | (101.0121,0.01001001);(118.9791,0.01001001);(145.8717,0.4724724725);(162.8717,1.0);(163.0395,0.013013013) | | LC-MS/MS | LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) | Negative | Not Available | View Spectrum | (145.9019,1.0);(162.9058,0.0990990991) | | LC-MS/MS | DI-ESI-qTof | Positive | Not Available | View Spectrum | (119.047943,10440.0);(120.050789,475.0);(147.042023,48258.0);(148.044556,2233.0);(165.051056,556.0) | | LC-MS/MS | DI-ESI-qTof | Negative | Not Available | View Spectrum | (117.039192,1610.0);(119.056137,69260.0);(120.058792,1468.0);(145.035706,333.0);(163.048477,697.0) | | LC-MS/MS | LC-ESI-QQ | negative | Not Available | View Spectrum | (58.6,0.019752);(59.3,0.093823);(91.1,6.118216);(116.6,0.014814);(118.9,7.095946);(127.3,0.019752);(127.8,0.039504);(134.8,0.02469);(162.9,100.0);(164.1,0.07407) | | LC-MS/MS | LC-ESI-QQ | negative | Not Available | View Spectrum | (34.9,0.211135);(37.1,0.233359);(59.1,0.244472);(91.1,13.301478);(93.4,0.233359);(106.9,0.077786);(117.4,0.055562);(118.5,1.889099);(119.1,100.0);(129.2,0.088899);(135.0,0.288921);(163.1,26.880765) | | LC-MS/MS | LC-ESI-QQ | negative | Not Available | View Spectrum | (34.9,0.836597);(37.2,0.640797);(59.3,0.1246);(90.9,3.524386);(92.8,4.627981);(100.7,0.142399);(103.8,0.1246);(104.4,0.195799);(107.4,0.266999);(117.1,0.836597);(118.5,1.370595);(119.0,100.0);(121.4,0.1246);(135.1,0.195799);(144.9,0.1246);(163.2,1.904592) | | LC-MS/MS | LC-ESI-QQ | negative | Not Available | View Spectrum | (35.2,2.934272);(37.2,2.288732);(64.8,1.643192);(89.5,0.410798);(91.1,6.690141);(93.0,34.741784);(101.4,0.469484);(103.8,1.525822);(105.9,0.352113);(117.1,9.565728);(119.1,100.0);(134.1,0.176056) | | LC-MS/MS | LC-ESI-QQ | negative | Not Available | View Spectrum | (35.0,5.744681);(37.2,4.893617);(41.8,0.851064);(65.2,10.851064);(89.0,2.765957);(91.1,14.893617);(92.0,7.021277);(93.1,100.0);(104.0,4.680851);(116.3,1.489362);(116.9,26.595745);(119.0,60.425532);(161.5,0.638298) | | LC-MS/MS | LC-ESI-QTOF | negative | Not Available | View Spectrum | (93.0354,5.499703);(119.0495,100.0);(119.3241,5.171185);(163.0395,18.488027) | | LC-MS/MS | LC-ESI-QTOF | negative | Not Available | View Spectrum | (101.0121,1.035663);(118.9791,1.040964);(145.8717,47.228916);(162.8717,100.0);(163.0395,1.259518) | | LC-MS/MS | LC-ESI-QTOF | negative | Not Available | View Spectrum | (145.9019,100.0);(162.9058,9.866042) | | LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (65.0396,6.725088);(77.0391,2.123185);(91.0544,48.2891);(119.0497,51.343682);(147.0438,100.0);(165.0551,4.056084) | | LC-MS/MS | Not Available | positive | Not Available | View Spectrum | (119.048218,100.0);(147.044327,91.851852);(165.052032,17.037037) | | LC-MS/MS | Not Available | positive | Not Available | View Spectrum | 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| | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (42.0327,37.9);(45.03353,100.0);(52.06432,2.2);(59.0481,23.5);(66.03352,31.6);(80.04814,22.3);(91.05304,52.2);(91.5664,4.6);(107.0612,14.9);(119.04905,33.2);(121.37794,9.7);(123.09486,7.5);(123.69121,2.0);(135.09016,7.5);(147.04389,63.1);(148.0894,23.4);(149.10658,13.1) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (39.01672,2.1);(43.01219,2.7);(51.01689,1.9);(55.01221,1.2);(63.01644,1.2);(65.0324,100.0);(75.01688,2.8);(77.03233,11.1);(90.04047,1.2);(91.04813,71.7);(101.0329,4.7);(119.04312,5.7) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (82.06713,3.6);(91.0553,8.9);(95.09724,1.4);(107.05831,6.2);(119.04735,8.8);(123.0609,2.9);(124.08521,2.4);(147.04573,100.0);(148.08363,1.8);(164.10325,1.7) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (43.02936,67.6);(44.1966,9.6);(45.0332,100.0);(67.02628,24.7);(79.05487,36.4);(79.71734,1.5);(89.03808,43.0);(91.05423,55.6);(107.06656,55.1);(122.08321,30.0) | | LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (119.0509,48.64);(163.0409,100.0) | | LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (145.9019,100.0);(162.9058,9.87) | | LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (93.03123,4.79);(117.03601,1.64);(119.05647,100.0) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (119.04961,2.7);(120.04399,1.0);(147.04356,100.0);(148.04588,11.71);(165.05246,11.41) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (41.03696,5.6);(45.0331,5.4);(59.04913,34.8);(65.03291,12.0);(77.51146,2.4);(83.05995,47.4);(89.06026,37.0);(91.05314,16.8);(105.28175,2.3);(107.05761,3.3);(119.04635,6.6);(138.08914,14.2);(147.04382,100.0);(148.08228,4.8) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (42.03462,19.5);(44.99752,17.5);(54.03295,2.3);(55.01835,6.1);(59.05077,4.5);(65.04029,100.0);(66.12149,2.1);(68.99759,13.8);(75.03815,4.1);(89.05032,6.2);(91.05515,54.3);(91.86267,1.8);(101.05753,1.8);(119.05014,15.1);(129.05716,10.5) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (42.03486,48.6);(66.03435,5.9);(68.15148,2.9);(83.08467,1.4);(91.05554,100.0);(105.06824,11.6);(106.06824,7.5);(119.05023,88.2);(122.09924,1.7);(123.09328,16.7);(130.78011,2.6);(147.04277,78.5) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (40.91549,1.77);(41.03497,2.07);(42.0371,2.07);(43.01357,2.07);(44.99638,1.77);(49.0115,1.77);(51.02123,4.14);(55.05349,2.07);(55.57431,1.77);(65.03876,11.92);(67.15746,1.77);(77.03734,23.94);(78.698,1.77);(81.06606,1.77);(85.02266,1.77);(91.05664,95.27);(91.87671,2.07);(93.06834,4.14);(94.46397,1.77);(95.04455,14.24);(95.6928,1.77);(101.03285,2.07);(102.04396,4.14);(103.05441,33.55);(103.80085,1.77);(104.375,1.77);(105.06434,2.07);(105.87865,1.77);(106.79036,1.77);(108.02955,1.77);(109.05741,1.77);(110.0077,1.77);(115.04813,2.07);(117.07101,2.07);(118.06009,6.21);(119.0518,100.0);(120.05996,2.07);(121.01987,2.07);(121.52524,2.07);(123.04143,44.48);(123.76948,1.77);(131.05884,2.07);(132.07135,1.77);(137.02635,1.77);(138.03194,1.77);(145.07587,1.77);(147.0416,88.37);(148.31555,2.07);(149.0154,1.77);(150.05022,1.77);(165.06863,4.14) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (147.0435,100.0);(148.0471,6.64);(165.0541,22.34) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (75.0222,4.25);(77.0379,4.95);(91.0538,100.0);(92.0571,6.17);(95.0488,3.45);(119.0502,2.3) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (91.05431,8.41);(92.05368,1.6);(95.0505,1.3);(99.55726,1.0);(119.04642,17.22);(147.04411,100.0);(148.049,8.11);(165.05437,6.71) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (91.0538,56.5);(95.0485,3.62);(119.049,54.49);(120.0521,4.0);(147.0433,100.0);(148.0465,6.85);(149.0483,1.21) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (119.04766,3.3);(147.04352,100.0);(148.04987,6.2);(164.04309,1.4);(165.05005,13.9) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (65.03638,4.9);(65.04298,6.8);(77.03002,5.5);(91.05337,100.0);(92.05865,4.9);(101.02966,6.8);(119.0475,30.9);(147.05005,4.6);(149.73969,4.6) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (91.05431,8.4);(92.05368,1.6);(95.0505,1.3);(119.04642,17.2);(147.04411,100.0);(148.049,8.1);(165.05437,6.7) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (64.957,5.9);(65.0428,11.2);(91.05382,100.0);(92.05893,5.6);(104.06205,7.1);(118.0396,6.6);(119.04669,9.0);(120.05328,4.9) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (77.04016,1.9);(91.05162,6.9);(92.05962,1.5);(95.03055,2.0);(109.01667,1.5);(119.04723,22.0);(120.05168,2.1);(123.04655,1.2);(136.05098,1.2);(147.0432,100.0);(148.04642,6.8);(165.05035,8.7) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (91.05541,58.5);(92.06266,100.0) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (91.06322,100.0) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (119.04961,2.7);(147.04356,100.0);(148.04588,11.7);(165.05246,11.4) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (65.03873,1.4);(91.05435,6.6);(119.04702,15.5);(120.05222,1.1);(147.04315,100.0);(148.04611,13.2);(149.05919,2.3);(165.05455,8.6) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (119.04896,2.4);(147.04326,100.0);(148.04843,8.1);(149.05304,1.3);(164.04732,1.1);(165.05412,14.1) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (65.03242,1.7);(91.04817,7.2);(119.04369,25.1);(147.03891,100.0);(165.05083,2.3) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (51.01661,1.7);(55.92685,1.8);(65.03215,11.0);(77.03217,2.7);(91.04812,100.0);(95.0432,1.1);(119.04351,99.8);(123.03556,2.3);(133.04369,2.0);(147.03913,46.8) | | LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (93.0349,2.82);(119.0508,100.0) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (65.03938,26.4);(91.05397,100.0);(93.02959,8.0);(118.04382,14.8);(119.04917,41.5);(147.04219,9.2) | | LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (119.04764,100.0) | | LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (65.0396,32.49);(89.04,1.93);(91.0554,13.19);(92.0273,1.32);(93.0347,100.0);(94.0381,4.02);(104.027,1.3);(117.0353,4.42);(119.0508,28.71) | | Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (19.01838972,0.194085552);(27.0234751,0.0635095247);(44.99765427,0.1053659791);(55.01838972,0.0709015938);(67.01838972,0.0367283733);(69.03403978,0.0718403887);(71.01330434,1.433120206);(79.01838972,0.0692488266);(81.03403978,0.073812733);(85.0289544,0.0616007122);(89.03912516,0.047214792);(93.03403978,0.0356202931);(95.01330434,0.0874428999);(95.04968984,0.5953552638);(97.0289544,0.0408843441);(103.0547752,0.0372823722);(105.0340398,0.0413793958);(111.0446045,0.0498284264);(117.0340398,0.1277985544);(119.0496898,10.31878887);(121.0289544,0.1146177425);(121.0653399,1.023682364);(123.0446045,0.071807462);(133.0289544,0.1473060852);(135.008219,0.0360993938);(135.0446045,0.2353576097);(137.023869,0.0950366847);(139.0395191,0.0516906365);(147.0446045,38.36275035);(149.023869,0.162182334);(165.0551691,46.13766024) | | Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,0.2363529001);(51.0234751,0.2326597376);(65.03912516,0.3215451656);(67.01838972,0.1271845002);(69.03403978,0.2029797166);(71.01330434,4.360208459);(77.03912516,1.157892105);(79.01838972,0.3570842578);(81.03403978,0.1963999622);(85.0289544,0.14992355);(89.03912516,0.7331801193);(91.01838972,0.2530227927);(91.05477522,0.1725340548);(93.03403978,0.265573635);(95.01330434,0.2119936144);(95.04968984,0.9322172409);(103.0547752,0.3733891555);(105.0340398,0.6080628175);(109.0289544,0.246787295);(111.0446045,0.1928465158);(115.0183897,0.7977956915);(117.0340398,0.4018611944);(119.0496898,33.99008649);(121.0289544,0.9080640233);(121.0653399,2.714195996);(123.0446045,0.7028000121);(133.0289544,0.2538929816);(135.0446045,0.6764692474);(137.023869,0.1859754544);(147.0446045,30.5850722);(165.0551691,17.45194912) | | Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,4.001828992);(41.03912516,0.3498989686);(44.99765427,1.263403644);(51.0234751,5.836505151);(55.01838972,0.5534803219);(65.03912516,3.592311983);(67.01838972,0.5255070626);(69.03403978,0.7194480962);(71.01330434,6.433778573);(77.03912516,7.885446914);(79.01838972,3.013257964);(81.03403978,0.5769776924);(89.03912516,16.27761157);(91.01838972,0.8615633172);(91.05477522,3.212767165);(93.03403978,1.812785787);(95.01330434,0.543442492);(95.04968984,1.269058892);(103.0547752,5.935810069);(105.0340398,1.496059636);(115.0183897,0.66340574);(117.0340398,1.220515438);(119.0496898,19.85711018);(121.0289544,1.28332631);(121.0653399,2.435454962);(123.0446045,0.4071048066);(133.0289544,0.4160917235);(135.0446045,0.7089652317);(137.023869,0.4599543151);(147.0446045,5.636372759);(165.0551691,0.7507542447) | | Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.1307924046);(41.00273965,0.0668613658);(44.99765427,0.1647420515);(67.01838972,0.0450961562);(68.99765427,0.0223617021);(75.0234751,0.0041478698);(77.00273965,0.0056490179);(77.03912516,0.0075921934);(83.01330434,0.0190052472);(85.0289544,0.0093929624);(87.0234751,0.0066151679);(89.03912516,0.0111200445);(92.99765427,0.0059749535);(93.03403978,0.1601340929);(95.01330434,0.0230678803);(101.0391252,0.3125728032);(107.0133043,0.0124960789);(109.0289544,0.0190637154);(115.0183897,0.0019583205);(117.0340398,0.8451368251);(119.0133043,0.0140997056);(119.0496898,13.33963331);(121.0289544,0.0344726347);(131.0133043,0.0729025092);(132.9925689,0.0059158663);(133.0289544,0.1456353926);(135.008219,0.010700319);(137.023869,0.0731649776);(145.0289544,4.578542073);(147.008219,0.0206764588);(163.0395191,79.8304759) | | Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,0.094165134);(41.00273965,0.0667786253);(44.99765427,1.338486998);(67.01838972,0.066315557);(68.99765427,0.098731905);(75.0234751,0.0927523118);(77.00273965,0.038184198);(77.03912516,0.2013965108);(83.01330434,0.1166803765);(85.0289544,0.0353165387);(87.0234751,0.1066973784);(89.03912516,0.2213635835);(92.99765427,0.0291828793);(93.03403978,0.5119283451);(95.01330434,0.0954869632);(101.0391252,1.509048854);(107.0133043,0.0850174366);(109.0289544,0.1199523586);(115.0183897,0.0386174218);(117.0340398,3.389567864);(119.0133043,0.2400495163);(119.0496898,26.62317816);(121.0289544,0.4085599413);(131.0133043,0.6670856543);(132.9925689,0.0566038142);(133.0289544,0.3993614771);(135.008219,0.1355035992);(137.023869,0.2543259279);(145.0289544,8.753161589);(147.008219,0.1510733049);(163.0395191,54.05542578) | | Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,1.677402203);(44.99765427,9.292403914);(63.0234751,0.7003318617);(67.01838972,1.113345147);(68.99765427,1.284643742);(75.0234751,1.032012372);(77.00273965,1.246950674);(77.03912516,1.000696474);(87.0234751,1.626338944);(89.00273965,0.7781933447);(89.03912516,2.535289853);(91.01838972,0.4120067011);(92.99765427,0.3059229182);(93.03403978,5.357434588);(95.01330434,0.4484609776);(101.0391252,5.365640008);(103.0183897,1.131919774);(109.0289544,0.4903029321);(113.0027397,1.160061089);(115.0183897,1.64916276);(117.0340398,9.291578024);(119.0133043,0.9104064672);(119.0496898,15.65369345);(121.0289544,0.9989283724);(131.0133043,1.701669014);(132.9925689,0.313092824);(133.0289544,1.384837225);(135.008219,0.3870980766);(137.023869,0.943137147);(145.0289544,24.48130621);(163.0395191,5.325732917) | | Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (119.04914,10.0);(119.04914,10.0);(119.04914,10.0);(119.04914,10.0);(147.04406,100.0);(147.04406,100.0);(147.04406,100.0);(147.04406,100.0);(147.04406,100.0);(165.05462,13.31);(165.05462,13.31);(165.05462,13.31);(165.05462,13.31) | | Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (75.02293,12.18);(77.03858,22.43);(89.03858,6.6);(91.05423,13.17);(95.04914,7.73);(95.04914,7.73);(95.04914,7.73);(101.03858,11.93);(105.03349,22.93);(105.03349,22.93);(105.03349,22.93);(119.04914,100.0);(119.04914,100.0);(119.04914,100.0);(119.04914,100.0);(129.03349,9.64);(129.03349,9.64);(137.05971,11.76);(147.04406,69.02);(147.04406,69.02);(147.04406,69.02);(147.04406,69.02);(147.04406,69.02);(165.05462,33.24);(165.05462,33.24);(165.05462,33.24);(165.05462,33.24) | | Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.02293,22.18);(63.02293,14.77);(65.03858,19.89);(75.02293,77.78);(77.03858,100.0);(91.05423,52.1);(101.03858,41.84);(105.03349,17.7);(105.03349,17.7);(105.03349,17.7);(119.04914,96.93);(119.04914,96.93);(119.04914,96.93);(119.04914,96.93);(129.03349,20.91);(129.03349,20.91) | | Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(163.04007,25.78);(163.04007,25.78);(163.04007,25.78);(163.04007,25.78) | | Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (91.01894,4.62);(93.03459,4.46);(93.03459,4.46);(101.03967,13.66);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0) | | Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (65.03967,15.28);(93.03459,25.9);(93.03459,25.9);(101.03967,30.16);(117.03459,50.46);(117.03459,50.46);(117.03459,50.46);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0) |
| 
