| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks |
|---|
| | | | | | |
|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (29.00219012,0.9238559793);(41.00219012,2.574896276);(42.01001472,0.9475717361);(43.01783932,6.376293109);(44.02566392,2.784364913);(44.99710422,1.226081582);(45.03348852,1.681347862);(57.03348852,0.9500965391);(59.01275342,3.665733431);(60.02057802,1.133466194);(71.01275342,1.02472393);(72.02057802,0.8666150782);(72.99201832,1.003237077);(73.02840262,4.568237041);(85.02840262,0.9337707255);(87.00766752,1.85086815);(89.02331672,3.679385345);(102.0311413,1.61098044);(103.0389659,4.894080872);(104.0467905,1.937223312);(117.0546151,1.250103335);(132.0417046,1.177007543);(145.0495292,2.063823884);(146.0573538,2.623521402);(147.0287941,1.173232717);(147.0651784,1.66718855);(148.073003,0.9849971006);(161.0444433,1.954015559);(162.0522679,1.173011579);(174.0522679,5.416733889);(175.0600925,5.136397318) | | Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (73.04679982,4.875845527);(74.05462442,0.7167236977);(75.02606472,7.872920208);(89.04171392,2.241829266);(90.04953852,0.8370155365);(91.05736312,0.7437256718);(101.0417139,0.8427318776);(115.0573631,1.502480935);(116.0651877,0.7978698047);(117.036628,1.603785388);(217.1074502,1.306715705);(218.1152748,1.192879437);(320.1653619,0.6965446571);(333.1731865,0.7872129094);(347.1524514,0.806876205);(348.160276,0.7850094046);(435.2232736,8.709946556);(436.224816,3.588308252);(437.2226808,1.926788528);(462.2103631,1.032797238);(463.2181877,3.816459376);(464.2197803,1.616450061);(465.2177537,0.8702605503);(479.2131018,1.6854551);(480.2146968,0.714501397);(480.2209264,1.564350128);(481.228751,0.9611520832);(537.2369764,8.142358921);(538.2384528,4.053626105);(539.2365855,2.414224142);(540.2370617,0.7995288077) | | LC-MS/MS | LC-ESI-FT | Negative | high | View Spectrum | (51.1,0.00039519);(51.972,0.00041818);(53.49,0.00041451);(53.511,0.00038002);(55.018,0.00623657);(55.019,0.00085278);(55.439,0.00040284);(55.462,0.00047826);(55.506,0.00041835);(55.681,0.00044884);(57.034,0.02944192);(57.523,0.0004802);(58.005,0.000528);(59.013,0.18440245);(59.017,0.0093479);(59.982,0.00042415);(60.992,0.00356451);(60.993,0.00262322);(62.596,0.00039183);(63.959,0.00042822);(65.039,0.00502077);(67.018,0.04524058);(68.468,0.00043251);(69.034,0.03754074);(71.013,0.07831146);(71.018,0.00055002);(71.049,0.00339127);(71.05,0.00317147);(72.321,0.00046777);(73.029,0.05021074);(81.029,0.00053741);(81.034,0.05455279);(81.039,0.00061245);(83.013,0.00672207);(83.014,0.00089697);(83.049,0.05159653);(83.05,0.00922343);(84.021,0.00111769);(85.029,1.0);(85.035,0.02247635);(85.038,0.02222616);(86.525,0.000432);(87.008,0.18763309);(87.014,0.00083495);(87.017,0.00077431);(89.525,0.000537);(93.034,0.32962257);(93.041,0.0046152);(93.044,0.00448174);(95.721,0.00036973);(96.02,0.00066494);(96.021,0.00143017);(96.739,0.00039423);(97.029,0.03566375);(97.789,0.00042852);(99.008,0.00857162);(99.044,0.04341822);(99.045,0.00747068);(99.553,0.00040742);(100.575,0.00046267);(101.023,0.0046697);(101.024,0.00482517);(107.624,0.00041107);(108.021,0.01055999);(109.021,0.00090558);(109.028,0.06659473);(109.029,0.03234658);(111.007,0.00079365);(111.008,0.00254158);(111.037,0.00097655);(111.044,0.08844716);(113.023,0.01155127);(113.024,0.00255676);(115.04,0.00041228);(121.431,0.00043169);(125.024,0.00064107);(126.897,0.0003782);(127.039,0.17555494);(129.018,0.00072346);(129.019,0.00320106);(129.055,0.00378291);(129.056,0.00059812);(130.651,0.00045064);(130.712,0.00040778);(131.711,0.00044256);(132.087,0.00044521);(137.023,0.01719108);(137.024,0.00381498);(139.753,0.00050603);(140.745,0.00046907);(141.9,0.0004151);(143.034,0.00614004);(148.461,0.00047368);(149.868,0.00048207);(153.018,0.00908325);(153.22,0.00040803);(153.889,0.00044808);(155.033,0.00210825);(155.034,0.00984829);(170.352,0.00049794);(171.014,0.00056197);(171.029,0.05084087);(173.029,0.00094648);(173.044,0.03680746);(173.045,0.00847646);(173.46,0.00077235);(173.463,0.00076772);(176.728,0.00047551);(188.351,0.00041002);(189.038,0.00062756);(189.039,0.00045833);(191.055,0.60854083);(191.056,0.11714465) | | LC-MS/MS | LC-ESI-FT | Positive | high | View Spectrum | (51.556,0.00409911);(51.722,0.00477795);(52.106,0.00539561);(53.18,0.00421956);(53.779,0.00440636);(54.993,0.00442943);(55.054,0.0838043);(56.789,0.00411975);(57.07,0.37130879);(57.87,0.00463236);(58.967,0.00411889);(59.049,0.1377893);(59.147,0.0045298);(61.077,0.00380322);(62.441,0.00492346);(62.545,0.00392247);(63.81,0.00518631);(63.956,0.0047427);(64.754,0.00412164);(64.801,0.00439714);(65.038,0.0087195);(65.039,0.05969466);(66.511,0.00396881);(67.054,0.11948771);(67.055,0.00879276);(69.033,0.04137654);(69.034,0.08762216);(69.399,0.00474533);(70.368,0.00367231);(71.008,0.00418089);(71.059,0.00508262);(71.14,0.00408819);(73.002,0.00489626);(73.447,0.00419688);(73.61,0.00435877);(73.666,0.00399857);(74.872,0.00448879);(77.762,0.00442809);(78.945,0.00524502);(79.28,0.00461592);(80.091,0.00480505);(83.049,0.43776579);(83.513,0.00390319);(85.028,0.01380335);(85.029,0.03528263);(85.929,0.00456954);(88.452,0.00479082);(89.002,0.00427308);(89.798,0.00443066);(90.881,0.0044101);(91.19,0.00452556);(93.033,0.01933031);(93.034,0.04908613);(95.049,0.29897017);(97.005,0.00527493);(97.029,0.00490108);(98.156,0.00412309);(98.984,0.26841469);(99.26,0.00436874);(100.857,0.0040434);(102.402,0.0047422);(106.834,0.00428767);(108.765,0.00456493);(110.313,0.00404015);(111.044,0.18810757);(111.045,0.00892675);(111.947,0.0042342);(113.275,0.00448247);(115.879,0.00444387);(117.658,0.00497314);(118.249,0.00477131);(119.135,0.00402127);(119.415,0.00432892);(121.029,0.00485197);(121.886,0.00445014);(125.093,0.00476417);(126.082,0.00577054);(127.82,0.00549733);(129.163,0.00431413);(134.972,0.00462139);(138.094,0.0049723);(141.023,0.00504469);(147.016,0.00484175);(151.104,0.00559434);(153.064,0.00446092);(157.086,0.00455497);(158.508,0.00433764);(158.946,0.0057493);(158.961,1.0);(173.471,0.00863651);(173.472,0.00967565);(173.473,0.00983166);(174.322,0.00413758);(176.971,0.01472232);(176.972,0.21515339);(179.637,0.00472527);(184.342,0.00456718);(188.562,0.00503124);(190.176,0.00434189);(193.531,0.00514615);(194.985,0.00391729) | | LC-MS/MS | ESI- LC-Q-TOF/MS | Negative | low | View Spectrum | (85.0301,0.262);(93.0353,0.093);(191.0556,0.999) | | Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01838972,0.729430335);(45.03403978,0.4822826056);(47.04968984,0.1804798682);(85.0289544,0.1416074195);(87.04460446,0.1047673218);(89.02386902,0.1091720955);(101.023869,0.048236474);(103.0395191,0.2118509616);(115.0395191,0.1348496397);(117.0187836,0.0786898882);(117.0551691,0.2989906813);(119.0344337,0.1355921767);(119.0708192,0.0630117905);(127.0395191,0.7820919985);(129.0551691,7.024394264);(131.0344337,0.3263978181);(131.0708192,0.9098020235);(133.0500838,0.1270495353);(135.0657338,0.0532837212);(137.0813839,0.0697717327);(143.0344337,0.1009073518);(145.0500838,2.433084977);(147.0293483,0.0552126352);(147.0657338,23.21400299);(149.0449984,0.0613545373);(149.0813839,2.507779053);(157.0500838,3.020874259);(161.0449984,0.3642772342);(163.0606485,0.7840888528);(175.0606485,17.21057852);(193.0712131,38.23608724) | | Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,0.517557606);(45.03403978,0.3390267135);(55.01838972,0.2956219757);(57.03403978,0.2647849249);(71.01330434,0.3312254447);(73.0289544,1.019356186);(75.04460446,1.405093847);(77.06025453,0.2710582822);(85.0289544,0.1616446466);(87.04460446,0.1869004855);(89.02386902,0.2427772017);(89.06025453,0.1570339008);(101.023869,0.1652228181);(103.0395191,0.3031273018);(105.0551691,0.1680742578);(115.0395191,0.213592209);(117.0187836,0.2996759667);(117.0551691,0.366133302);(119.0344337,0.379109418);(119.0708192,0.2520359628);(127.0395191,0.9105606185);(129.0551691,13.74648832);(131.0708192,3.067753295);(143.0344337,0.2707680746);(145.0500838,1.548696539);(147.0657338,22.47116838);(149.0813839,3.332107607);(157.0500838,11.55695605);(163.0606485,0.5283238197);(175.0606485,19.60498734);(193.0712131,15.6231375) | | Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,1.175973027);(43.01838972,10.49279591);(45.03403978,5.644094484);(47.04968984,2.141979237);(55.01838972,0.7559410341);(59.04968984,1.044476428);(71.01330434,1.281971269);(73.0289544,0.6994773555);(75.04460446,0.9951964331);(83.01330434,1.218989889);(85.0289544,3.986319151);(87.04460446,4.127810529);(89.02386902,1.867203431);(89.06025453,0.9384521958);(97.0289544,1.103455225);(99.04460446,2.49411451);(101.023869,0.8200673486);(101.0602545,1.445165094);(103.0395191,1.537853987);(115.0395191,2.191398395);(117.0551691,3.335802689);(119.0344337,1.075357868);(119.0708192,1.009225274);(127.0395191,4.788031136);(129.0551691,21.63633415);(131.0708192,5.570118818);(145.0500838,3.616035393);(147.0657338,3.361691306);(149.0813839,0.6882202535);(157.0500838,5.887929744);(175.0606485,3.068518441) | | Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (43.01838972,0.2058393915);(57.03403978,0.4513112752);(59.01330434,0.1932200672);(61.0289544,0.0725932917);(71.01330434,0.0891603519);(73.0289544,0.3513312183);(85.0289544,0.2495806052);(87.00821896,3.156428294);(87.04460446,0.1667561991);(89.02386902,0.2963959086);(101.023869,0.1177799824);(103.0395191,1.546677393);(105.0551691,0.1904490985);(115.0395191,0.6443685853);(117.0187836,0.1467311585);(117.0551691,0.8848989699);(127.0395191,0.3780786759);(129.0187836,0.0806758506);(129.0551691,9.24346718);(131.0344337,0.4167189702);(133.0500838,0.1058616471);(143.0344337,0.1161444737);(145.0500838,4.099229773);(147.0293483,0.1181853424);(147.0657338,28.54235716);(155.0344337,0.2310173502);(159.0293483,0.5631811275);(161.0449984,2.183304798);(173.0449984,3.858662324);(175.0242629,0.1219954831);(191.0555631,41.17759805) | | Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00273965,0.5620736191);(43.01838972,2.610724074);(45.03403978,0.346088045);(57.03403978,4.244962827);(59.01330434,0.8021319032);(59.04968984,0.5636634544);(71.01330434,0.798268268);(73.0289544,2.336018085);(75.04460446,0.8490854342);(85.0289544,2.38055004);(87.00821896,5.516291149);(87.04460446,3.429298734);(89.02386902,0.5285480547);(89.06025453,0.3911056473);(99.00821896,0.2888034245);(101.023869,1.241232409);(103.0395191,6.117463613);(105.0551691,0.4163576314);(115.0395191,0.7642451663);(117.0187836,0.9548720996);(117.0551691,3.838089718);(127.0395191,0.786964901);(129.0187836,0.7712873386);(129.0551691,12.78437223);(131.0344337,1.899399671);(143.0344337,0.4969840572);(145.0500838,6.481256146);(147.0657338,21.92915329);(161.0449984,1.563763081);(173.0449984,3.363826154);(191.0555631,10.94311974) | | Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00273965,1.659983557);(41.00273965,1.988474169);(43.01838972,4.744264468);(44.99765427,0.7956368845);(45.03403978,1.155130444);(55.01838972,0.9299317574);(56.99765427,1.908210198);(57.03403978,8.121124586);(59.01330434,3.967329489);(59.04968984,2.474087493);(61.0289544,0.6705775841);(71.01330434,5.506333746);(72.99256889,0.4599582153);(73.0289544,9.907770431);(75.04460446,2.054098749);(85.0289544,2.490861868);(87.00821896,1.958060346);(87.04460446,2.380073836);(99.00821896,1.064831272);(101.023869,1.347203628);(103.0395191,4.796805012);(105.0551691,1.001859941);(115.0395191,1.292635415);(117.0187836,0.5392017119);(117.0551691,4.436377241);(127.0395191,1.497237798);(129.0551691,12.26396886);(143.0344337,2.058918683);(145.0500838,4.612848508);(147.0657338,10.95418829);(173.0449984,0.9620158203) |
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