| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks |
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| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (59.01275342,0.6162438649);(73.04679982,1.006076603);(131.0522772,0.679429444);(132.0601018,0.5817387757);(161.0628405,0.8826971961);(249.0788812,1.012384192);(262.1563349,0.8459029793);(307.0843586,0.7416154387);(337.0949219,0.5950803794);(397.2737039,0.5949023738);(425.1109626,1.182061719);(453.3363007,1.112113813);(563.2154211,0.6249749369);(629.3683821,0.9700239058);(687.3738595,0.8685486512);(779.3668272,0.6428534288);(789.4239466,0.8303467409);(790.4317712,0.7211895702);(793.3824764,0.7797576789);(805.4188607,0.7806619928);(806.4266853,0.9112607336);(848.4372486,0.5847935099);(849.4450732,1.125193353);(850.4481477,0.6287207102);(865.403603,0.6948689864);(866.4114276,0.6247188156);(876.4321627,0.8178609995);(877.4399873,1.05785028);(878.443068,0.6033297153);(879.4192522,1.965743889);(880.4223265,1.099276576) | | LC-MS/MS | LC-ESI-QQ | negative | Not Available | View Spectrum | (213.0,0.400229);(491.4,0.228702);(684.3,0.171527);(739.2,0.343053);(761.8,0.343053);(821.6,100.0) | | LC-MS/MS | LC-ESI-QQ | negative | Not Available | View Spectrum | (96.6,0.227964);(118.7,1.06383);(213.2,1.823708);(264.3,0.531915);(366.8,0.303951);(656.1,0.303951);(821.7,100.0) | | LC-MS/MS | LC-ESI-QQ | negative | Not Available | View Spectrum | (118.9,2.733119);(154.7,0.482315);(213.0,1.286174);(264.8,0.321543);(367.5,0.96463);(491.0,0.241158);(640.8,0.160772);(821.8,100.0) | | LC-MS/MS | LC-ESI-QQ | negative | Not Available | View Spectrum | (92.8,0.195695);(118.9,2.837573);(154.4,0.293542);(164.3,0.195695);(193.3,0.587084);(209.2,0.684932);(213.5,0.684932);(221.9,0.293542);(286.9,0.195695);(351.3,3.913894);(366.8,0.391389);(489.3,0.489237);(640.8,0.195695);(684.0,0.391389);(821.7,100.0) | | LC-MS/MS | LC-ESI-QQ | negative | Not Available | View Spectrum | (75.1,1.694915);(95.0,1.90678);(112.9,1.483051);(118.9,4.661017);(163.7,0.847458);(175.2,3.389831);(193.4,12.076271);(208.8,0.423729);(261.0,0.847458);(289.0,0.423729);(351.3,33.898305);(645.7,1.694915);(759.3,0.635593);(821.2,25.635593);(821.5,100.0);(822.2,5.29661) | | LC-MS/MS | LC-ESI-QTOF | negative | Not Available | View Spectrum | (113.0251,11.607681);(193.0363,9.457229);(351.0586,21.72671);(821.396,100.0) | | LC-MS/MS | LC-ESI-QTOF | negative | Not Available | View Spectrum | (351.0589,29.390018);(821.396,100.0) | | LC-MS/MS | LC-ESI-QTOF | negative | Not Available | View Spectrum | (113.0256,13.275299);(193.0373,10.640793);(351.0596,23.419175);(821.396,100.0) | | LC-MS/MS | LC-ESI-QTOF | negative | Not Available | View Spectrum | (193.0346,7.391103);(351.0559,31.02873);(821.396,100.0) | | LC-MS/MS | LC-ESI-TOF | negative | Not Available | View Spectrum | (821.3934,100.0);(822.3947,43.043043);(823.4001,8.108108) | | LC-MS/MS | LC-ESI-TOF | negative | Not Available | View Spectrum | (821.3948,100.0);(822.3992,42.642643);(823.4048,7.707708) | | LC-MS/MS | LC-ESI-TOF | negative | Not Available | View Spectrum | (113.0251,54.454454);(193.0354,33.233233);(351.0552,100.0) | | LC-MS/MS | LC-ESI-TOF | negative | Not Available | View Spectrum | (351.0539,3.903904);(821.3939,100.0);(822.3965,41.541542);(823.3935,7.707708) | | LC-MS/MS | LC-ESI-TOF | negative | Not Available | View Spectrum | (351.0579,18.618619);(821.3927,100.0);(822.3968,41.841842);(823.3974,8.308308) | | LC-MS/MS | LC-ESI-TOF | negative | Not Available | View Spectrum | (113.0244,10.21021);(193.0357,6.506507);(351.058,71.471471);(352.0637,6.406406);(821.3927,100.0);(822.3959,36.436436);(823.3984,7.107107) | | LC-MS/MS | LC-ESI-TOF | negative | Not Available | View Spectrum | (113.0245,27.527528);(193.0362,14.314314);(351.0551,100.0);(352.0586,14.014014);(821.3962,49.149149);(822.403,25.025025) | | LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (453.8,8.119658);(684.5,15.384615);(823.8,61.538462);(832.1,1.709402);(840.7,100.0) | | LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (370.7,4.060914);(453.7,89.847716);(455.2,2.030457);(471.8,3.553299);(519.9,2.030457);(647.4,18.274112);(684.5,8.629442);(823.7,100.0);(840.8,8.629442) | | LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (453.8,100.0);(471.6,7.12743);(647.6,16.198704);(684.5,4.967603);(823.4,3.887689) | | LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (140.8,0.46729);(452.7,1.635514);(453.5,100.0);(470.4,2.803738);(471.8,6.542056);(586.2,1.635514);(647.9,3.037383) | | LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (452.8,1.834862);(453.8,100.0);(471.2,3.669725);(608.4,2.293578) | | LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (453.3358,100.0);(471.3468,7.32844);(647.3796,13.152294);(823.4116,11.07156) | | LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (149.1348,2.203462);(189.1639,2.17188);(217.1602,2.113878);(407.3314,3.446705);(435.3259,4.054054);(453.3358,100.0);(471.3469,7.883389);(647.3802,13.662314);(823.4116,11.41816) | | LC-MS/MS | LC-ESI-QTOF | Negative | medium | View Spectrum | (351.0539,0.03903904);(821.3939,1.0);(822.3965,0.41541542);(823.3935,0.07707708) | | LC-MS/MS | LC-ESI-QTOF | Negative | high | View Spectrum | (113.0245,0.27527528);(193.0362,0.14314314);(351.0551,1.0);(352.0586,0.14014014);(821.3962,0.49149149);(822.403,0.25025025) | | LC-MS/MS | LC-ESI-QTOF | Negative | medium | View Spectrum | (821.3934,1.0);(822.3947,0.43043043);(823.4001,0.08108108) | | LC-MS/MS | LC-ESI-QTOF | Negative | high | View Spectrum | (113.0251,0.54454454);(193.0354,0.33233233);(351.0552,1.0) | | LC-MS/MS | LC-ESI-QTOF | Negative | low | View Spectrum | (821.3948,1.0);(822.3992,0.42642643);(823.4048,0.07707708) | | LC-MS/MS | LC-ESI-QTOF | Negative | high | View Spectrum | (351.0579,0.18618619);(821.3927,1.0);(822.3968,0.41841842);(823.3974,0.08308308) | | LC-MS/MS | LC-ESI-QTOF | Negative | high | View Spectrum | (113.0244,0.1021021);(193.0357,0.06506507);(351.058,0.71471471);(352.0637,0.06406406);(821.3927,1.0);(822.3959,0.36436436);(823.3984,0.07107107) | | LC-MS/MS | LC-ESI-UNKNOWN | Negative | high | View Spectrum | (75.1,0.01701702);(95.0,0.01901902);(112.9,0.01501502);(118.9,0.04704705);(163.7,0.00800801);(175.2,0.03403403);(193.4,0.12112112);(208.8,0.004004);(261.0,0.00800801);(289.0,0.004004);(351.3,0.33933934);(645.7,0.01701702);(759.3,0.00600601);(821.2,0.25625626);(821.5,1.0);(822.2,0.05305305) | | LC-MS/MS | LC-ESI-UNKNOWN | Positive | medium | View Spectrum | (453.8,1.0);(471.6,0.07107107);(647.6,0.16216216);(684.5,0.05005005);(823.4,0.03903904) | | LC-MS/MS | LC-ESI-UNKNOWN | Positive | low | View Spectrum | (453.8,0.13170732);(684.5,0.2504065);(823.8,1.0) | | LC-MS/MS | LC-ESI-UNKNOWN | Positive | high | View Spectrum | (140.8,0.00500501);(452.7,0.01601602);(453.5,1.0);(470.4,0.02802803);(471.8,0.06506507);(586.2,0.01601602);(647.9,0.03003003) | | LC-MS/MS | LC-ESI-UNKNOWN | Positive | medium | View Spectrum | (370.7,0.04104104);(453.7,0.8988989);(455.2,0.02002002);(471.8,0.03503504);(519.9,0.02002002);(647.4,0.18318318);(684.5,0.08608609);(823.7,1.0) | | LC-MS/MS | LC-ESI-QTOF | Positive | high | View Spectrum | (149.1348,0.02202202);(189.1639,0.02202202);(217.1602,0.02102102);(407.3314,0.03403403);(435.3259,0.04104104);(453.3358,1.0);(471.3469,0.07907908);(647.3802,0.13613614);(823.4116,0.11411411) | | LC-MS/MS | LC-ESI-QTOF | Positive | high | View Spectrum | (453.3358,1.0);(471.3468,0.07307307);(647.3796,0.13113113);(823.4116,0.11111111) | | LC-MS/MS | LC-ESI-QTOF | Negative | high | View Spectrum | (113.0251,0.11611612);(193.0363,0.09409409);(351.0586,0.21721722);(821.396,1.0) | | LC-MS/MS | LC-ESI-QTOF | Negative | medium | View Spectrum | (193.0346,0.07407407);(351.0559,0.31031031);(821.396,1.0) | | LC-MS/MS | LC-ESI-QTOF | Negative | high | View Spectrum | (113.0256,0.13313313);(193.0373,0.10610611);(351.0596,0.23423423);(821.396,1.0) | | LC-MS/MS | LC-ESI-UNKNOWN | Negative | medium | View Spectrum | (821.393,1.0);(822.395,0.43);(823.4,0.081) | | LC-MS/MS | LC-ESI-UNKNOWN | Negative | low | View Spectrum | (821.395,1.0);(822.399,0.426);(823.405,0.077) | | LC-MS/MS | LC-ESI-UNKNOWN | Negative | high | View Spectrum | (113.025,0.545);(193.035,0.332);(351.055,1.0) | | LC-MS/MS | LC-ESI-UNKNOWN | Negative | medium | View Spectrum | (351.054,0.039);(821.394,1.0);(822.396,0.415);(823.394,0.077) | | LC-MS/MS | LC-ESI-UNKNOWN | Negative | high | View Spectrum | (351.058,0.186);(821.393,1.0);(822.397,0.418);(823.397,0.083) | | LC-MS/MS | LC-ESI-UNKNOWN | Negative | high | View Spectrum | (113.024,0.102);(193.036,0.065);(351.058,0.715);(352.064,0.064);(821.393,1.0);(822.396,0.364);(823.398,0.071) | | LC-MS/MS | LC-ESI-UNKNOWN | Negative | high | View Spectrum | (113.024,0.275);(193.036,0.143);(351.055,1.0);(352.059,0.14);(821.396,0.491);(822.403,0.25) | | LC-MS/MS | LC-ESI-UNKNOWN | Positive | low | View Spectrum | (453.8,0.13194444);(684.5,0.24999999);(823.8,1.0) | | LC-MS/MS | ESI- LC-Q-TOF/MS | Negative | medium | View Spectrum | (193.0346,0.073);(351.0559,0.309);(821.396,0.999) | | LC-MS/MS | ESI- LC-Q-TOF/MS | Positive | low | View Spectrum | (149.1348,0.022);(189.1639,0.021);(217.1602,0.021);(407.3314,0.034);(435.3259,0.04);(453.3358,0.999);(471.3469,0.078);(647.3802,0.136);(823.4116,0.114) | | LC-MS/MS | ESI- LC-Q-TOF/MS | Negative | low | View Spectrum | (113.0256,0.132);(193.0373,0.106);(351.0596,0.233);(821.396,0.999) | | Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (117.0187836,0.6532661946);(177.039913,3.261085072);(195.0504777,1.58920541);(353.072001,0.711274604);(407.331391,1.481812438);(423.3263056,2.431466468);(425.3419557,1.04113368);(435.3263056,1.504893893);(441.3368703,0.723969812);(451.3212202,1.209753299);(453.3368703,11.77702486);(455.3525204,1.38839234);(465.3004848,1.015283337);(471.347435,13.84782671);(583.363479,0.8828023753);(599.3583936,1.866484006);(601.3740437,1.080865741);(611.3583936,2.18859968);(627.3533082,1.314535218);(629.3689583,10.05785544);(631.3846083,1.96383804);(647.379523,8.289708268);(759.3955669,1.943252988);(775.3904816,0.5806641441);(777.4061316,2.198040167);(779.4217817,0.9500573974);(787.3904816,4.262209016);(787.3904816,0.6438964535);(805.4010463,0.6963693314);(805.4010463,12.54140919);(823.4116109,5.903024429) | | Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (159.0293483,1.413888441);(177.039913,4.431360596);(179.0555631,1.0687369);(195.0504777,1.492984579);(219.1385048,0.7356025619);(235.169805,0.7409039174);(369.2429699,0.7781372436);(381.2793554,0.9265374066);(397.27427,1.115129631);(407.331391,1.622794857);(423.3263056,4.475731038);(425.3419557,2.373284054);(427.3576057,1.420664442);(435.3263056,1.816255251);(451.3212202,1.198720736);(453.3368703,15.32990027);(455.3525204,1.045661722);(471.347435,24.98266923);(599.3583936,2.792418289);(601.3740437,2.525240498);(603.3896937,1.00734019);(611.3583936,1.171280075);(627.3533082,0.9578203069);(629.3689583,8.797504795);(631.3846083,1.767541505);(647.379523,6.465486182);(759.3955669,0.7721491202);(777.4061316,0.9951871065);(779.4217817,1.400193844);(787.3904816,1.341653926);(805.4010463,3.037221291) | | Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (87.00821896,1.684795066);(117.0187836,1.564594609);(161.0449984,1.51921809);(173.0086129,1.710897597);(175.0242629,2.356455449);(177.039913,11.7418593);(217.1228548,1.244084532);(221.1541549,1.245564254);(367.2273199,1.400637107);(369.2429699,1.910799435);(383.25862,1.300213451);(395.25862,1.941299725);(395.331391,4.241093298);(397.27427,2.264042697);(407.331391,2.613976747);(421.3106556,1.707721101);(423.3263056,8.013970245);(425.3419557,1.751417309);(439.3212202,2.530689996);(441.3368703,3.311291461);(447.2899201,3.308589028);(453.3368703,6.754191099);(471.347435,16.68459608);(583.363479,1.331985993);(599.3583936,3.607365743);(601.3740437,1.625438516);(629.3689583,3.509604202);(631.3846083,1.805730422);(733.3799169,1.856664117);(805.4010463,1.406421642);(805.4010463,2.054791695) | | Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (56.99765427,2.382305694);(89.02386902,1.357976882);(103.0031336,1.157969533);(117.0187836,2.026103944);(147.0293483,2.243820786);(149.0449984,1.286787872);(175.0242629,2.189310885);(193.0348276,6.073713588);(323.0614363,1.262204739);(423.3263056,1.079859611);(425.3419557,1.578976605);(451.3212202,5.620221475);(469.3317849,11.82743369);(509.3266995,1.474544932);(539.3372642,1.289741553);(583.363479,1.724911181);(599.3583936,1.177434344);(627.3533082,6.742306717);(641.3689583,1.894293269);(645.3638729,5.574990826);(671.379523,2.197259499);(671.379523,1.244213921);(703.3693522,1.571465098);(731.4006523,1.506698484);(733.4163024,2.299900444);(759.3955669,2.887222726);(759.3955669,1.175314816);(775.3904816,2.989870882);(777.4061316,8.802278375);(803.3853962,4.163630992);(821.3959609,11.19723663) | | Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (59.01330434,1.678900593);(87.00821896,1.443136971);(89.02386902,1.518387112);(103.0395191,0.9779849679);(145.0136983,1.223621729);(147.0293483,5.082607426);(149.0449984,2.614517226);(175.0242629,6.351656435);(191.0191776,1.091465784);(193.0348276,7.698730097);(407.331391,1.458323874);(421.3106556,0.9869995082);(423.3263056,3.822904477);(425.3419557,5.740027052);(451.3212202,3.287523371);(469.3317849,16.80138097);(583.363479,3.834129462);(585.379129,1.06735543);(599.3583936,2.697900796);(601.3740437,1.746617605);(601.3740437,1.924556788);(627.3533082,4.225779007);(629.3689583,1.236802235);(643.3846083,1.170407873);(645.3638729,5.408540287);(731.4006523,2.762242563);(733.4163024,2.847576947);(759.3955669,2.181552895);(775.3904816,1.479693092);(777.4061316,3.148009983);(803.3853962,2.490667445) | | Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (43.01838972,1.637306121);(56.99765427,0.8485973924);(59.01330434,3.296412219);(61.0289544,3.52715155);(71.01330434,0.7391095205);(73.0289544,0.7654994601);(87.00821896,1.831429025);(91.03951908,1.316904245);(103.0031336,1.127938333);(115.0031336,0.7705116787);(117.0187836,1.260567644);(119.0344337,0.7382888189);(131.0344337,1.258305197);(145.0136983,1.560964954);(147.0293483,11.71212301);(149.0449984,5.303758299);(175.0242629,2.368051699);(193.0348276,7.212380988);(235.0453923,0.7770105267);(423.3263056,4.191230616);(425.3419557,6.310065671);(451.3212202,1.150981933);(453.3004848,1.051811367);(453.3004848,4.569519918);(469.3317849,20.18456968);(599.3583936,5.22175931);(601.3740437,2.391808944);(645.3638729,2.77174639);(689.3900876,0.794661924);(731.4006523,2.118389703);(773.3748315,1.191143866) |
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