precursor

Showing entry for Liquiritin

Identification

PhytoHub ID
PHUB000385
Name
Liquiritin
Systematic Name
Not Available
Synonyms
  • Liquiritigenin 4'-O-glucoside
CAS Number
Not Available
Average Mass
418.398
Monoisotopic Mass
418.126382288
Chemical Formula
C21H22O9
IUPAC Name
7-hydroxy-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-dihydro-2H-1-benzopyran-4-one
InChI Key
DEMKZLAVQYISIA-UZQFATADSA-N
InChI Identifier
InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15?,17-,18-,19+,20-,21-/m1/s1
SMILES
OC[C@H]1O[C@@H](OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
9.79e-01 g/l
LogS (ALOGPS)
-2.63
LogP (ALOGPS)
0.43
Hydrogen Acceptors
9
Hydrogen Donors
5
Rotatable Bond Count
4
Polar Surface Area
145.91000000000003
Refractivity
101.45330000000001
Polarizability
41.96869803154022
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.981092343686494
pKa (strongest acidic)
7.7979583436037885
Number of Rings
4
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavanones

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Flavonoid glycosides
Direct Parent Name
Flavonoid O-glycosides
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "7-hydroxyflavonoids", "Acetals", "Aldehydes", "Alkyl aryl ethers", "Alkyl glycosides", "Aryl alkyl ketones", "Chromones", "Fatty acyl glycosides of mono- and disaccharides", "Flavanones", "Hexoses", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenol ethers", "Phenolic glycosides", "Phenoxy compounds", "Polyols", "Primary alcohols", "Secondary alcohols"]
External Descriptor Annotations
["Flavanones"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Aldehyde", "Alkyl aryl ether", "Alkyl glycoside", "Aromatic heteropolycyclic compound", "Aryl alkyl ketone", "Aryl ketone", "Benzenoid", "Benzopyran", "Chromane", "Chromone", "Ether", "Fatty acyl", "Fatty acyl glycoside", "Fatty acyl glycoside of mono- or disaccharide", "Flavan", "Flavanone", "Flavonoid o-glycoside", "Flavonoid-4p-o-glycoside", "Glycosyl compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydroxyflavonoid", "Ketone", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol ether", "Phenolic glycoside", "Phenoxy compound", "Polyol", "Primary alcohol", "Secondary alcohol"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
LC-MS/MSLC-ESI-QFTNegativemediumView Spectrum(50.917443,0.0000602);(51.083423,0.00006422);(51.156646,0.00005967);(52.069375,0.00005679);(52.346606,0.00006167);(52.833949,0.00005723);(53.395515,0.00006156);(53.972162,0.00006668);(54.11493,0.00007472);(54.756003,0.00005541);(54.829355,0.00007127);(55.167654,0.0000615);(55.507129,0.00005913);(56.241358,0.00007091);(56.553849,0.00004752);(56.603131,0.00005279);(56.724277,0.0000731);(56.769501,0.00005145);(56.793148,0.00005302);(56.960621,0.00006294);(57.634291,0.00006546);(59.012543,0.01461054);(59.138511,0.00005276);(60.693944,0.00007887);(60.739454,0.0000552);(61.069095,0.00007325);(61.987073,0.00064519);(62.217113,0.00006161);(62.325243,0.00006069);(62.881744,0.00005528);(63.961135,0.00023123);(64.58215,0.0000571);(64.764994,0.00004499);(64.854431,0.00004577);(65.536804,0.00004449);(66.302718,0.00007619);(67.483762,0.00005587);(67.599705,0.00006407);(68.011973,0.00005923);(68.801979,0.00005375);(68.812978,0.00006086);(69.604931,0.00005877);(71.319808,0.00006428);(71.693027,0.00005914);(72.004569,0.00005374);(72.571481,0.00004501);(73.028345,0.00004939);(74.073524,0.00006124);(74.129283,0.00008554);(74.220884,0.00005086);(74.840893,0.00008942);(74.986418,0.00005212);(75.092243,0.00005747);(75.204717,0.00004979);(75.364727,0.00006435);(76.350157,0.00004173);(76.714109,0.0000621);(76.949367,0.00005626);(77.146841,0.00005759);(77.599568,0.00004504);(78.169359,0.00006475);(78.380632,0.00007122);(78.708398,0.00006091);(78.984613,0.00252287);(79.37719,0.00005854);(79.793097,0.00005499);(79.892751,0.00006266);(80.115152,0.00006262);(80.660414,0.0000577);(80.963875,0.00328269);(81.256034,0.00004513);(82.328734,0.00007914);(82.673101,0.00005421);(83.020821,0.00006123);(83.048896,0.00013735);(83.16118,0.00005818);(83.245547,0.00005503);(83.806607,0.00007771);(83.816139,0.00005414);(84.403777,0.00005891);(86.501402,0.00006661);(86.516726,0.00005389);(87.354378,0.00007343);(87.807692,0.00005567);(88.269432,0.000064);(88.95743,0.00005141);(89.907332,0.00005056);(90.340004,0.00005392);(90.782659,0.00006448);(90.797188,0.0000486);(91.017691,0.01167976);(91.400651,0.0000583);(91.598688,0.00004783);(91.62783,0.00005225);(92.021145,0.00014014);(92.137078,0.00005019);(93.033437,0.00036685);(93.546052,0.00005886);(94.106945,0.00006255);(94.240799,0.00004387);(94.623206,0.00004309);(94.979613,0.00625503);(95.072014,0.00007316);(95.249309,0.0000683);(96.655331,0.00004675);(96.958777,0.00021572);(98.016395,0.00006673);(98.698392,0.00005527);(99.924725,0.00005816);(100.806776,0.00005457);(101.023076,0.000052);(101.403867,0.00005089);(101.935107,0.00006309);(102.179521,0.00005824);(103.85485,0.00005546);(104.952659,0.00005642);(105.889333,0.00004644);(108.570192,0.00005468);(110.006123,0.00004702);(111.290907,0.00005223);(111.309822,0.00006106);(111.983626,0.00005763);(112.356106,0.0000582);(113.407585,0.00006799);(113.44858,0.00004631);(113.521479,0.00005404);(114.505522,0.00005189);(115.635446,0.00007832);(116.313422,0.0000484);(117.460704,0.00006259);(119.049115,0.17264582);(120.052416,0.01495127);(120.290408,0.00005594);(121.015734,0.00008305);(121.474331,0.00005956);(123.832982,0.00008517);(123.945949,0.00008667);(124.881964,0.00006508);(127.205316,0.00006157);(128.813154,0.00005445);(134.9133,0.00007114);(134.922539,0.00005221);(135.007672,0.45494215);(135.294355,0.00005766);(135.376246,0.00006402);(136.011027,0.03501962);(136.122734,0.0000555);(137.012174,0.00127459);(138.147146,0.00005649);(138.532731,0.00007382);(138.57861,0.00005136);(139.686998,0.00007128);(140.282174,0.00005911);(143.056219,0.00006292);(145.028471,0.00157025);(148.015617,0.00866892);(148.97405,0.00006576);(149.023785,0.00078457);(151.00283,0.00021417);(153.018457,0.12314449);(153.865444,0.00005582);(154.021711,0.00901116);(154.607768,0.00004813);(155.022537,0.00005133);(157.698116,0.0000529);(158.132877,0.000056);(159.076401,0.00005345);(159.573972,0.00005903);(160.782621,0.00005811);(161.023746,0.00034434);(161.857433,0.00005403);(172.311837,0.00005926);(172.92849,0.0000456);(175.446396,0.00007223);(175.979017,0.00007129);(177.812973,0.0000538);(180.005645,0.00030899);(180.465059,0.00005748);(180.960661,0.0000493);(185.146642,0.00006141);(189.389236,0.00004635);(190.763584,0.0000484);(196.510706,0.0000618);(196.79481,0.00004854);(201.563687,0.00006138);(202.258026,0.00005179);(203.335445,0.00006144);(203.34863,0.00005836);(205.674832,0.00007127);(206.601047,0.00008135);(206.727865,0.00007744);(210.822074,0.00006247);(210.972865,0.00006246);(211.076308,0.00015283);(212.896111,0.00005825);(214.019977,0.00005737);(214.734915,0.00028758);(214.739242,0.00020601);(214.74677,0.00061894);(214.758325,0.00121906);(214.775469,0.00257877);(214.783428,0.00158149);(214.793249,0.00126764);(214.798943,0.00070759);(214.804961,0.0005618);(215.186087,0.00006999);(217.002759,0.00005281);(218.2921,0.00007836);(218.846663,0.00007177);(221.978647,0.00005833);(222.948772,0.00006044);(223.113946,0.00005397);(223.840183,0.00006705);(228.674471,0.00006081);(237.908678,0.00006331);(239.651957,0.00007132);(240.234233,0.00006549);(242.812671,0.00006799);(245.073897,0.00005378);(247.963262,0.0000624);(249.280542,0.00004445);(249.741847,0.00005833);(249.838694,0.00005129);(254.058169,0.00776467);(255.041363,0.00122282);(255.066304,1.0);(255.232994,0.00014997);(255.306883,0.00008093);(256.06968,0.166795);(257.072058,0.01928459);(258.074954,0.00087788);(263.072845,0.0000723);(267.789966,0.00005386);(271.061562,0.00136275);(271.323211,0.0000529);(277.04876,0.00016164);(284.084203,0.00008797);(289.120994,0.00005692);(291.911691,0.00004798);(295.308867,0.00006608);(297.077372,0.00093584);(302.196314,0.00005161);(311.643606,0.00006547);(314.522392,0.00006249);(316.174932,0.00006257);(332.560119,0.00005138);(337.349522,0.0000607);(338.593508,0.00006007);(350.354907,0.00004547);(353.744814,0.00006526);(363.344372,0.00006912);(367.073816,0.00005676);(369.688109,0.00007047);(370.515035,0.00005928);(379.901963,0.0000634);(381.384961,0.00005728);(397.225724,0.00005993);(417.119531,0.00094667)
LC-MS/MSLC-ESI-QFTPositivemediumView Spectrum(55.055044,0.01811179);(56.965609,0.01192432);(57.034313,0.0217246);(57.070706,0.10108608);(58.065958,0.02314419);(59.049968,0.04378999);(59.061194,0.05578493);(60.045214,0.05664725);(61.011447,0.21479405);(61.029213,0.01822817);(62.01928,0.39942627);(63.007244,0.00980903);(63.022618,0.00769622);(63.998519,0.02262562);(64.015049,0.0186147);(67.055017,0.02309297);(69.034267,0.0661453);(69.070647,0.02985909);(70.065893,0.02975736);(71.04989,0.01290805);(71.08629,0.05779397);(72.081556,0.00823343);(72.937843,0.00823043);(73.029123,0.02070105);(73.065549,0.01239809);(79.021921,0.63043769);(80.025286,0.0135384);(81.017663,0.02902439);(81.034172,0.01774431);(81.070567,0.03132101);(83.049833,0.00751948);(83.086228,0.02677124);(84.081439,0.01700694);(85.029057,0.1728917);(85.040283,0.0756418);(85.065473,0.00657986);(85.101826,0.03657025);(86.032417,0.00713549);(86.097054,0.0134789);(87.044716,0.06818556);(89.060327,0.16626758);(90.063689,0.00667631);(90.948317,0.01611851);(91.0396,0.00994814);(91.054826,0.01091807);(91.057994,0.01172675);(93.070448,0.01117597);(95.08612,0.03772682);(97.02897,0.08357578);(97.065354,0.00848054);(97.101737,0.02133793);(98.096965,0.00801028);(98.975878,0.04434104);(99.044637,0.01567723);(100.076248,0.01221041);(101.003679,0.00801306);(101.060234,0.01864308);(102.091858,0.00760643);(103.039503,0.02217268);(105.070423,0.00891035);(107.049668,0.01273816);(107.086036,0.01307563);(109.028882,0.01972115);(109.10166,0.02434505);(111.117275,0.00755007);(115.039425,0.02294869);(116.053309,0.01118968);(116.071016,0.00883465);(116.986303,0.0547547);(119.049563,0.00755994);(119.085929,0.05825208);(121.028768,0.01009728);(121.065174,0.01906796);(121.101484,0.00855978);(123.11717,0.01478134);(127.039279,0.03944167);(128.986144,0.00863902);(130.979521,0.00670309);(133.049803,0.00863764);(133.086108,0.05763205);(133.101424,0.00754787);(134.956294,0.03495136);(134.978932,0.02662506);(134.996675,0.05421909);(135.080658,0.00930057);(135.117038,0.0080329);(137.023495,0.33182863);(138.02683,0.02459741);(140.143514,0.00999803);(142.159253,0.00833596);(143.001651,0.00888063);(145.04971,0.01209221);(146.974481,0.02442403);(146.996587,0.01237458);(147.044213,0.10434441);(147.116989,0.01032806);(148.04751,0.00984099);(148.956135,0.01682184);(148.972012,0.06265216);(149.954404,0.00788307);(150.951209,0.26544828);(150.968418,0.00934157);(152.946285,0.01478688);(152.951971,0.01208464);(152.96682,0.02851586);(152.989573,0.04257059);(153.949434,0.00753579);(154.947175,0.00732487);(154.985164,0.00781765);(155.034002,0.00804927);(157.017278,0.01131808);(158.974426,0.00889662);(158.996379,0.02612564);(160.990226,0.03354063);(161.012049,0.01578657);(162.951607,0.0167621);(163.039137,0.02925318);(164.966959,0.07253207);(164.987985,0.00724323);(165.091251,0.00767115);(166.96723,0.01198945);(166.982884,0.01821022);(167.965008,0.00712139);(168.961882,0.13483208);(170.956818,0.02766833);(170.996315,0.01487419);(171.960024,0.0099216);(172.989924,0.01140891);(173.011478,0.00985646);(174.990369,0.01057397);(175.028044,0.01422988);(176.967488,0.05264994);(176.989355,0.02519034);(177.007034,0.02869596);(178.020644,0.00922231);(178.946441,0.00811702);(178.97846,0.02213215);(179.022658,0.01669004);(179.954407,0.00902226);(180.962427,0.01305381);(180.983119,0.00878884);(182.023173,0.01326948);(182.977606,0.09606427);(185.011681,0.00783508);(185.96178,0.04453692);(186.928063,0.00940755);(187.027106,0.0092472);(188.967387,0.02058466);(189.006632,0.02906036);(190.966529,0.03146395);(191.00076,0.0402891);(192.961901,0.46279057);(193.964483,0.02273241);(194.957596,0.01582534);(194.977979,0.0130507);(195.000267,0.03165255);(195.960064,0.01331248);(196.957614,0.00786612);(196.989501,0.01442846);(197.012996,0.0243794);(199.02728,0.00822031);(201.007253,0.02481436);(202.967837,0.0105254);(203.022076,0.01365416);(203.139333,0.00875247);(204.96246,0.19433183);(204.983556,0.01267332);(205.962612,0.02423848);(205.987518,0.01131085);(206.959425,0.01246261);(206.978116,0.22244247);(207.978113,0.02748092);(208.97651,0.0280013);(208.991826,0.00778585);(210.972512,0.28180798);(211.075499,0.01712523);(211.974551,0.01689477);(212.972349,0.02171183);(212.99323,0.0075311);(213.007377,0.00660878);(213.970814,0.01739782);(214.968502,0.00836702);(215.027596,0.01011537);(217.038038,0.00865743);(219.018024,0.09836455);(219.174709,0.02506323);(220.020667,0.00651289);(220.956925,0.00808774);(220.993246,0.01005203);(221.028856,0.02743097);(222.898864,0.01744837);(224.988162,0.01727206);(225.007555,0.00755511);(225.043079,0.00798556);(226.964181,0.00668617);(227.026687,0.00828275);(227.03779,0.00787769);(228.889414,0.01859632);(228.96531,0.00974153);(229.00245,0.02118862);(229.043082,0.05160799);(229.052309,0.008899);(229.141291,0.14750642);(229.545844,0.01426364);(229.89658,0.02639115);(230.033974,0.02047608);(230.144749,0.01582774);(232.883785,0.01176164);(233.02977,0.00860749);(233.891926,0.01533446);(233.987939,0.00877953);(234.900032,0.01873957);(234.92175,0.00936789);(234.970719,0.00794887);(234.990539,0.01078752);(236.033906,0.0319988);(236.535509,0.00714394);(236.919978,0.01686904);(237.007958,0.00988476);(237.028497,0.08612035);(238.04935,0.04991342);(238.551018,0.01139801);(238.967996,0.04711502);(239.070502,0.03697715);(240.909548,0.02857349);(241.02068,0.00801266);(242.034352,0.01434044);(242.057966,0.00944928);(242.909775,0.00943091);(243.017682,0.00956359);(243.031719,0.00680781);(244.883921,0.01307626);(245.047469,0.0137475);(246.898359,0.01084735);(247.062867,0.01060874);(247.906876,0.02182839);(248.033173,0.01080099);(248.937294,0.01878213);(249.02468,0.00701866);(250.893879,0.045217);(251.039696,0.0094607);(251.895212,0.00665736);(252.892706,0.00884444);(252.980085,0.01099425);(253.001956,0.00704661);(254.081436,0.05507129);(254.93047,0.00850082);(255.016815,0.02974135);(255.065527,0.08329241);(255.08496,0.00735709);(256.069602,0.01386471);(257.013578,0.0169606);(257.081003,1.0);(257.13523,0.00959431);(258.084534,0.16330418);(258.899478,0.04176014);(259.086138,0.02228806);(261.042255,0.04585868);(261.945565,0.00668779);(262.877329,0.01480982);(262.89484,0.0332743);(262.914095,0.02030329);(262.965265,0.00645887);(263.0405,0.01503664);(263.116923,0.01204142);(263.9012,0.02349046);(264.909596,0.15031264);(265.912012,0.01345601);(265.939573,0.02051215);(265.969468,0.01015994);(265.991205,0.01764717);(266.910034,0.01919094);(267.068113,0.00758457);(267.90808,0.0157154);(268.907643,0.02428251);(268.97526,0.00706166);(269.892155,0.0144691);(270.899959,0.13626775);(270.975507,0.01058362);(271.061957,0.00949868);(271.097067,0.0240038);(271.900448,0.03182955);(272.044848,0.00864985);(272.900037,0.02185464);(272.936597,0.04572135);(273.076981,0.00859902);(273.906997,0.01166546);(274.894315,0.10225686);(274.914623,0.01984172);(274.970084,0.05457618);(275.058044,0.0129288);(275.902489,0.10265705);(275.935727,0.00647001);(275.972099,0.0125705);(276.910445,0.18750222);(276.968751,0.0181826);(277.055663,0.00853169);(277.913049,0.01946768);(277.968892,0.00962199);(278.899399,0.0078077);(278.925871,0.01141529);(278.966313,0.00646445);(279.019696,0.0103168);(279.897253,0.01556719);(279.916746,0.01616876);(279.954958,0.01116665);(280.887658,0.01903741);(280.925999,0.01149555);(280.993327,0.03688931);(281.911885,0.13127186);(282.137757,0.01936753);(282.902085,0.0452696);(282.919973,0.09447068);(283.009959,0.00956434);(283.031168,0.02732247);(283.062151,0.0073222);(283.263325,0.18712321);(284.170632,0.01424123);(284.26679,0.03735645);(284.881311,0.0069524);(284.900275,0.01546183);(284.916833,0.04127648);(285.027213,0.00653457);(285.077532,0.00708955);(285.917573,0.01717123);(286.8949,0.14850888);(286.914693,0.01721967);(287.89563,0.03774563);(288.245196,0.00677649);(288.894202,0.00868299);(288.910253,0.03362772);(288.951419,0.01166115);(289.003011,0.00663039);(289.055812,0.02273706);(289.916983,0.01094141);(290.925838,0.06540896);(290.947433,0.18444932);(291.896167,0.00811155);(291.926587,0.01013274);(291.950641,0.0150662);(292.905419,0.01336365);(292.948015,0.03426398);(292.979733,0.00784906);(293.084121,0.01002059);(293.946209,0.05464279);(294.903201,0.02521023);(294.942261,0.01941655);(295.012212,0.00838466);(295.028427,0.00688455);(295.063311,0.00808652);(295.928535,0.02410087);(295.9788,0.00891432);(296.295163,0.03604406);(296.935535,0.00720415);(297.008459,0.01431262);(297.279106,0.01542098);(297.298415,0.0067676);(297.908124,0.00663816);(298.915382,0.00814909);(298.941976,0.02805941);(299.003613,0.23885173);(299.092228,0.01013651);(300.006838,0.03428023);(300.148266,0.04311506);(300.910277,0.07927488);(300.938712,0.01523793);(300.998911,0.01200309);(301.147712,0.01133322);(301.911411,0.01414286);(302.001952,0.00797355);(302.260768,0.0108396);(302.926194,0.0162435);(303.036988,0.01172794);(303.955782,0.01191419);(304.888015,0.02351959);(304.905604,0.01752567);(304.924596,0.04249923);(305.924229,0.01415661);(305.98881,0.01412151);(306.920181,0.10337458);(307.066217,0.02336986);(307.923835,0.00917256);(308.920308,0.01002938);(308.937109,0.0262382);(308.958086,0.01310129);(309.279179,0.02826814);(309.918579,0.02080873);(309.939822,0.00655839);(310.915887,0.01559569);(310.958044,0.00875812);(311.294757,0.31067506);(311.9565,0.01590938);(312.297983,0.06870002);(312.911104,0.00850109);(313.038431,0.04272419);(313.301406,0.00748599);(314.909951,0.01275466);(315.071727,0.00673314);(316.905232,0.1069672);(316.925333,0.01538499);(317.014312,0.04271912);(317.821614,0.00647649);(317.906205,0.02040247);(318.920783,0.14268507);(319.010633,0.00810784);(319.836559,0.0065824);(319.92228,0.02904563);(320.918461,0.00924915);(321.966602,0.00803228);(322.898063,0.0087275);(322.952759,0.01227);(324.326442,0.03356251);(324.931203,0.01284974);(325.071804,0.01418508);(328.905295,0.01668959);(328.926495,0.0071752);(329.011975,0.01177251);(329.177637,0.00658097);(330.045968,0.02177778);(330.92137,0.06562504);(331.049034,0.07447736);(331.922693,0.02017404);(332.05168,0.01296526);(332.937986,0.03149419);(333.048873,0.00645631);(333.118023,0.01976254);(333.940246,0.00968208);(334.91491,0.00839306);(335.167158,0.01670246);(335.830699,0.01017137);(336.839526,0.03576623);(336.931322,0.02964487);(337.022203,0.0134017);(337.071776,0.01541834);(337.183147,0.01701577);(337.918486,0.01319101);(337.938285,0.00725927);(338.928097,0.00703716);(341.093657,0.01167712);(341.915696,0.02052853);(345.006085,0.0073218);(346.952422,0.00758805);(348.952265,0.01746264);(350.947495,0.18032902);(351.128629,0.0067486);(351.900107,0.0112923);(351.948491,0.05375412);(352.947152,0.01911511);(352.993952,0.0079583);(353.842114,0.02544197);(355.032518,0.05550924);(355.931824,0.02111043);(356.036309,0.00697811);(356.847063,0.00707746);(357.20858,0.01044292);(358.844482,0.03581451);(360.839197,0.18711205);(361.149644,0.04563227);(361.841293,0.02727697);(362.153066,0.00946146);(362.840635,0.00686511);(364.963028,0.0335118);(365.964481,0.00718737);(367.081357,0.00788631);(368.939958,0.03648068);(369.837253,0.00730119);(369.940796,0.00894429);(371.004992,0.00758912);(374.856542,0.0136);(375.073787,0.00683976);(375.241797,0.00825745);(376.855983,0.00747607);(378.850012,0.03951414);(379.081628,0.0088261);(382.956446,0.01315668);(384.838827,0.00673237);(389.180678,0.01116238);(391.080798,0.01078468);(392.867426,0.00791169);(394.213349,0.00770631);(394.844998,0.00787874);(396.420406,0.01722078);(396.456212,0.01058122);(397.158121,0.0080199);(397.255366,0.06067253);(398.26047,0.01304118);(399.308301,0.03237937);(401.287336,0.01319232);(402.850968,0.01184701);(405.261854,0.03342721);(406.265601,0.00703098);(407.18925,0.01536878);(408.862179,0.01050568);(410.950422,0.01231004);(413.323882,0.02849527);(415.259997,0.0184148);(417.212623,0.00922608);(419.277815,0.02085825);(420.862055,0.02531994);(421.862173,0.007489)
LC-MS/MSLC-ESI-QFTNegativehighView Spectrum(50.145658,0.00017771);(50.257934,0.0001571);(50.429503,0.00015339);(50.600877,0.00017693);(50.795476,0.00017107);(51.054824,0.00027239);(51.166434,0.0001942);(51.328338,0.00015547);(51.50137,0.00013402);(52.161946,0.00016146);(52.475828,0.00015488);(52.555908,0.00014385);(52.759428,0.00013379);(52.963484,0.0001811);(53.238557,0.00014626);(53.76467,0.0001282);(53.803805,0.00013688);(54.717495,0.00014649);(54.857102,0.00019027);(55.513396,0.0001364);(55.748486,0.00012016);(56.476941,0.00013524);(57.229303,0.00010397);(57.262852,0.00016681);(57.494704,0.00011339);(58.208919,0.00025506);(58.522263,0.00022544);(58.733795,0.00014879);(59.012548,0.0172631);(59.529203,0.00020544);(59.761679,0.00019457);(60.479467,0.00017479);(61.238061,0.00017488);(61.986954,0.00020965);(62.644226,0.00023175);(63.123443,0.00016786);(63.951957,0.00014673);(63.961158,0.00040113);(63.982148,0.00013978);(64.131088,0.0001311);(64.473047,0.00015769);(64.746893,0.00019925);(65.038104,0.00016639);(65.093139,0.00015863);(65.29773,0.00015153);(65.318448,0.00012973);(67.692577,0.00012692);(67.925236,0.00018445);(68.958108,0.00019385);(68.993252,0.00015177);(69.487576,0.00014403);(70.922178,0.00017392);(71.357764,0.00015962);(71.796726,0.00015263);(72.149749,0.00025977);(72.796057,0.00014437);(73.761548,0.00015024);(74.133348,0.00018474);(74.153255,0.00014172);(74.524877,0.00012967);(74.822165,0.00016005);(74.989943,0.00018872);(75.204459,0.00019672);(75.384871,0.00021476);(75.607431,0.00020402);(76.200266,0.00015385);(77.569091,0.00014631);(77.780589,0.00018053);(78.391706,0.0001419);(78.984683,0.00102891);(79.66164,0.00016895);(79.689952,0.00023285);(79.95636,0.00015104);(80.294881,0.00015503);(80.837269,0.00014707);(80.963955,0.00186711);(82.05497,0.00014476);(82.857531,0.00011843);(82.898091,0.00012938);(85.366448,0.00029604);(85.413649,0.00015879);(86.138671,0.00018025);(86.554973,0.00013782);(87.171125,0.00011569);(88.945728,0.00017478);(89.873099,0.0001642);(91.017695,0.11181405);(91.984268,0.00020572);(92.021093,0.00445393);(92.218387,0.00019472);(92.325153,0.00018219);(93.033322,0.0008475);(93.767278,0.00011912);(94.418347,0.00017482);(94.979625,0.00765967);(96.707833,0.0001728);(96.958804,0.00040565);(97.052217,0.00017933);(98.364305,0.0001345);(99.205628,0.00018769);(99.416472,0.00015881);(99.421798,0.00017701);(101.790888,0.000174);(102.032303,0.00011999);(102.326838,0.00013615);(102.877625,0.00015759);(103.317599,0.00013144);(104.276588,0.00015676);(105.243705,0.00018082);(105.509164,0.00018725);(105.623202,0.00018487);(105.761845,0.00017011);(106.14507,0.00019796);(106.83098,0.00015107);(107.040768,0.00015517);(108.020598,0.00083193);(110.407972,0.0001226);(113.127467,0.00015014);(114.349678,0.00019944);(115.185565,0.00017451);(119.049113,0.7255232);(120.052407,0.06141677);(121.021187,0.00023068);(121.055536,0.00021059);(121.143032,0.00018665);(121.797933,0.00018696);(121.858052,0.00015397);(122.134107,0.00018906);(123.083134,0.00012141);(123.368193,0.00018915);(124.373453,0.00016933);(124.678276,0.00020942);(125.297629,0.00015431);(125.834492,0.0002031);(126.047184,0.00018724);(126.356634,0.000174);(126.840768,0.00016231);(128.044347,0.00012548);(128.294236,0.00021049);(131.249919,0.00012807);(131.382433,0.00019054);(131.455621,0.00021304);(134.07998,0.00014009);(135.007696,1.0);(136.01103,0.07661172);(136.986459,0.0001694);(137.01214,0.00176512);(140.564863,0.00020426);(140.772481,0.00016268);(140.843522,0.00025659);(141.499362,0.00020548);(142.839286,0.0001649);(143.186209,0.00021179);(144.632592,0.00018256);(145.028558,0.00343558);(145.181133,0.0002363);(146.714448,0.00014332);(147.075065,0.00016601);(147.321123,0.00022603);(148.015665,0.05072607);(148.515451,0.00015449);(148.61969,0.00014616);(149.018265,0.00043958);(149.02384,0.00310216);(149.83563,0.00019988);(151.853393,0.00017832);(151.922565,0.00025058);(152.982484,0.00013241);(153.018457,0.27661393);(153.50603,0.00013135);(153.85045,0.00013118);(154.021694,0.02053568);(159.460875,0.00017203);(161.023855,0.000319);(162.316981,0.00012371);(162.41273,0.00015948);(162.636196,0.00014639);(163.568514,0.00017437);(164.225639,0.00015848);(164.98422,0.00012649);(166.831484,0.00014755);(168.061944,0.00015337);(171.960818,0.0002033);(172.345351,0.00017586);(173.008991,0.00021095);(175.880056,0.00014661);(178.712869,0.00013637);(178.893898,0.00024527);(180.005684,0.00286648);(183.487985,0.00015246);(191.885687,0.00019199);(206.095888,0.00017857);(207.078205,0.00017626);(207.761106,0.0001469);(209.048426,0.0001653);(209.960166,0.0001359);(210.414566,0.00021093);(211.075075,0.00036172);(213.055152,0.00197156);(214.057385,0.00013739);(214.752184,0.00455165);(214.763095,0.00405455);(214.767365,0.00379234);(214.783826,0.00446737);(214.796177,0.00396491);(218.099794,0.00013594);(219.36267,0.0001931);(223.6599,0.00017436);(223.951269,0.00013783);(225.81205,0.0001601);(227.380362,0.00016388);(227.747008,0.00013922);(231.901283,0.00016654);(231.964203,0.00031816);(233.215468,0.00013816);(234.308411,0.0001752);(246.165923,0.00021831);(246.419078,0.00014034);(246.527741,0.0001406);(252.383111,0.00013584);(253.342048,0.00014199);(253.454684,0.00017311);(254.058259,0.00772987);(255.066426,0.37409585);(256.069726,0.05904162);(257.07234,0.00428406);(264.309438,0.00019602);(272.025662,0.00017589);(272.355488,0.00015764);(277.113513,0.0002936);(278.629468,0.00012515);(279.483683,0.00018928);(280.651245,0.00021185);(283.782206,0.00018721);(286.44434,0.00014366);(287.904597,0.00016829);(290.977257,0.00025625);(291.262381,0.00016235);(295.092446,0.0002716);(304.564314,0.00017858);(310.626785,0.00013258);(312.200857,0.00019231);(314.184126,0.00017686);(319.097406,0.0001465);(321.110529,0.00012674);(322.051419,0.00016104);(323.427509,0.00015915);(329.979685,0.00017299);(349.925503,0.00012261);(350.821183,0.00017186);(351.261564,0.00016101);(355.085785,0.00015659);(366.956461,0.00018585);(370.082155,0.00019872);(374.333949,0.00019278);(389.621974,0.00016374);(389.651473,0.00031238)
LC-MS/MSLC-ESI-QFTNegativehighView Spectrum(51.280959,0.00019212);(51.370712,0.00016056);(51.712202,0.00015665);(51.741096,0.00013646);(51.819174,0.00019919);(52.396713,0.00012809);(52.464975,0.00013301);(53.480565,0.00018016);(53.680678,0.00013698);(54.072216,0.0001415);(54.138055,0.00016868);(54.206285,0.00015035);(54.336816,0.00013559);(54.552534,0.00015567);(54.600807,0.00016227);(55.165471,0.00016585);(55.462757,0.00016667);(55.671086,0.00016865);(55.710039,0.00018247);(56.895782,0.00014103);(56.896938,0.00014187);(57.508302,0.00017707);(58.841228,0.00020564);(59.010928,0.0002222);(59.012527,0.01134382);(59.822039,0.00011703);(60.905684,0.00018239);(61.516605,0.00018468);(61.7716,0.00020425);(62.002887,0.0001382);(62.012951,0.00168239);(62.015345,0.00027287);(62.060338,0.00017611);(62.153584,0.00020107);(63.163109,0.00022974);(63.405147,0.00015123);(63.544,0.0001781);(63.88365,0.0001537);(63.96114,0.00279697);(64.001702,0.0001736);(64.36919,0.0001788);(64.874529,0.00019693);(65.002019,0.00369062);(65.165571,0.00017443);(65.238816,0.00015484);(66.023016,0.00013987);(66.123587,0.00020496);(66.180246,0.00016334);(66.201012,0.00020399);(66.891361,0.00021588);(67.586264,0.00018204);(67.753699,0.00012978);(67.820716,0.00014692);(68.384365,0.00020475);(68.530953,0.00014157);(68.940917,0.00017519);(68.964866,0.00016509);(69.90842,0.00017433);(70.43455,0.00014556);(70.583673,0.00022571);(70.649544,0.00013075);(71.432235,0.0001547);(71.681985,0.00020692);(72.381001,0.00018498);(73.782631,0.00013406);(75.547381,0.00020108);(76.062632,0.00015805);(76.375959,0.00020773);(76.441625,0.00015213);(76.66519,0.00025964);(76.839268,0.00014278);(77.190047,0.00024119);(77.190733,0.00019009);(77.79562,0.00021978);(77.820534,0.00019057);(78.170462,0.00014653);(78.280447,0.00013349);(78.35263,0.00019406);(78.6367,0.0002689);(78.984702,0.00025265);(79.003844,0.00016844);(79.144253,0.00020905);(79.319567,0.00021651);(79.352938,0.00019764);(79.956058,0.00175998);(80.572976,0.00013706);(80.668615,0.00013746);(80.765513,0.00013225);(80.964032,0.00060142);(82.457645,0.00013913);(82.545298,0.00016912);(82.609614,0.0002061);(82.885419,0.00015817);(83.314451,0.00016743);(83.881317,0.00014631);(84.250654,0.00013841);(84.361418,0.00017618);(85.014617,0.00020469);(86.210771,0.00017054);(86.659121,0.00015376);(88.302497,0.00018708);(89.038605,0.00015788);(89.769084,0.00014803);(89.87601,0.00015539);(90.151002,0.00027406);(91.001824,0.00020548);(91.017694,0.52197109);(91.586792,0.00013841);(92.021068,0.03221474);(92.025509,0.00586493);(92.261683,0.00016286);(92.278755,0.00016623);(93.033329,0.0041542);(93.115342,0.00019138);(94.724884,0.00016375);(94.979613,0.00695313);(95.01263,0.00493904);(96.285968,0.00011991);(96.958819,0.00072603);(97.251416,0.00024571);(97.286624,0.00023311);(97.448127,0.00021666);(98.271084,0.00014794);(100.197139,0.00017385);(100.501396,0.00019891);(100.759062,0.00021134);(102.840476,0.00016438);(103.605241,0.00017048);(103.704244,0.00013727);(104.959044,0.00012908);(105.541893,0.00016188);(105.568464,0.00023027);(107.012645,0.00117246);(107.2526,0.00014646);(107.486969,0.00016735);(108.02048,0.02326482);(108.124443,0.00018681);(109.023759,0.0001864);(109.028119,0.00041907);(109.236643,0.00017406);(110.517768,0.00015698);(113.579075,0.00019311);(113.748075,0.00019726);(116.122182,0.00019214);(116.68156,0.00019073);(116.853246,0.00019684);(117.033587,0.00074723);(117.973585,0.00019148);(118.294376,0.00019701);(119.0491,1.0);(119.948638,0.00021652);(120.020555,0.00122454);(120.05246,0.08520678);(120.468559,0.00017616);(121.028779,0.00026412);(123.008625,0.00020043);(123.167506,0.00014207);(123.380098,0.00014956);(124.689429,0.00013388);(124.873707,0.00018023);(125.345755,0.00015911);(125.363639,0.00017136);(126.203454,0.00014292);(126.829356,0.0001926);(129.763455,0.00016081);(130.32077,0.00015469);(130.649686,0.00020385);(131.750329,0.00025355);(132.596587,0.00015484);(132.733275,0.00017365);(135.007735,0.39416032);(136.01115,0.02893314);(136.240708,0.00018856);(136.573455,0.00015061);(136.986325,0.00027769);(137.01168,0.00018211);(139.185369,0.00017766);(141.754455,0.00016059);(143.03621,0.00024119);(145.028515,0.00482605);(147.104845,0.00023389);(148.015643,0.05284963);(149.018586,0.00061589);(149.023845,0.00152713);(151.503374,0.00015473);(152.054339,0.00015154);(152.708607,0.00016142);(152.722803,0.00024876);(153.01838,0.09136405);(153.024889,0.0006735);(153.889893,0.00019186);(154.021816,0.00338676);(154.042954,0.00017194);(154.331408,0.00019921);(154.514657,0.00015417);(156.228633,0.0002077);(156.303292,0.00014204);(156.512625,0.00016602);(159.726877,0.00015478);(160.89717,0.00022546);(161.023056,0.00020169);(161.065123,0.00013068);(163.394663,0.00020045);(164.79761,0.00021874);(168.191003,0.000173);(169.065098,0.00196286);(169.901931,0.00020926);(171.835673,0.00020554);(171.977529,0.00016664);(171.995917,0.00021766);(174.833771,0.00020054);(175.496434,0.00012849);(176.398621,0.00027635);(176.742562,0.0001572);(178.441274,0.00020107);(178.555235,0.0001363);(179.333912,0.0002036);(179.340284,0.00016212);(180.005761,0.00348967);(180.805168,0.00013028);(181.017904,0.00026487);(181.242078,0.00022944);(182.310204,0.00014894);(183.285646,0.00022403);(183.497301,0.00014177);(193.997468,0.00016608);(196.298094,0.00016464);(196.444409,0.00021768);(199.095381,0.00020759);(203.319434,0.00014282);(203.516099,0.00030715);(211.03994,0.00020909);(213.055471,0.00597493);(217.174677,0.00026718);(219.70543,0.00022787);(220.855571,0.00047572);(220.869579,0.00057873);(220.889084,0.00093181);(220.916277,0.0005119);(220.923213,0.00081962);(220.941376,0.00058832);(220.954529,0.00041328);(221.683629,0.00012934);(230.863125,0.00021101);(231.058865,0.00014609);(231.874551,0.00019422);(232.420134,0.00012082);(235.74381,0.00021355);(236.162737,0.00019164);(238.608644,0.00015441);(242.414403,0.0001741);(244.390086,0.00021412);(245.193904,0.00015926);(249.28251,0.00019577);(253.051147,0.00057162);(254.437631,0.00019619);(255.066322,0.00158927);(256.209005,0.00018017);(256.731797,0.00022287);(257.193823,0.00017276);(257.796649,0.00013423);(269.48299,0.00014318);(278.47796,0.00017825);(281.136295,0.00019343);(281.986268,0.00017885);(287.404154,0.00015699);(288.625069,0.00022247);(290.220883,0.00016042);(291.137412,0.00016336);(293.384807,0.0001739);(297.50204,0.00018007);(298.544645,0.0002121);(299.901542,0.00033187);(300.471901,0.00017998);(307.606773,0.00026887);(309.941707,0.00018483);(313.758138,0.00023541);(319.717795,0.00016844);(322.042419,0.00025915);(328.610226,0.00028628);(330.05779,0.00022657);(331.768264,0.00014306);(338.714041,0.00023066);(340.54755,0.00020752);(344.239287,0.00016019);(356.114107,0.0002004);(357.375278,0.00019226);(358.865903,0.00021255);(363.233212,0.0001858);(369.461567,0.00018042);(380.060734,0.0001564);(383.638175,0.00024073);(396.822662,0.00019965);(412.158297,0.00018818);(419.63082,0.00033489)
LC-MS/MSLC-ESI-QFTPositivehighView Spectrum(51.940793,0.01215809);(53.039395,0.01282805);(55.01864,0.02058223);(55.055025,0.06955259);(55.935198,0.02715162);(56.050274,0.01403281);(56.965574,0.12267697);(57.034294,0.04473026);(57.070675,0.26621439);(58.065927,0.05756675);(58.07403,0.01149958);(59.049945,0.07243696);(59.061165,0.086657);(60.045194,0.08325066);(61.011422,0.82420232);(61.029187,0.03992563);(62.014852,0.01146818);(62.01925,0.77525936);(63.007225,0.03772315);(63.022597,0.01399067);(63.027063,0.01166082);(63.998496,0.05976729);(64.015019,0.03609953);(67.054994,0.07771516);(69.034236,0.14167391);(69.070625,0.10559841);(70.06587,0.07303413);(70.958562,0.01954185);(71.049875,0.02777128);(71.086265,0.14421202);(72.045162,0.01039579);(72.081491,0.01731848);(72.937802,0.04604667);(73.029112,0.05077613);(73.065521,0.01849664);(79.021896,0.86331387);(79.05488,0.02315063);(80.025261,0.01712915);(81.017647,0.03973173);(81.034126,0.05013137);(81.070528,0.09466163);(83.049787,0.01793829);(83.086197,0.07230991);(84.081432,0.03773818);(84.960327,0.02512186);(85.029031,0.25975266);(85.040246,0.11291635);(85.065416,0.01359883);(85.101796,0.08325244);(86.032368,0.01032362);(86.060648,0.01235025);(86.097077,0.02499061);(87.044683,0.08842982);(88.969027,0.01932225);(89.060326,0.17668526);(90.948273,0.08181863);(91.05477,0.03986764);(91.057959,0.02680958);(93.070438,0.03724785);(95.049706,0.01516568);(95.086087,0.10431385);(96.081343,0.01409534);(97.02893,0.12076624);(97.065294,0.02007335);(97.101696,0.04725592);(98.096985,0.01654566);(98.975842,0.27197914);(99.044578,0.02801123);(100.076188,0.0187787);(100.112606,0.01020311);(101.060145,0.02314775);(102.091842,0.01114279);(102.948565,0.01434316);(103.039433,0.02843846);(105.070342,0.02606266);(107.049593,0.04276873);(107.085981,0.03908379);(107.950921,0.01103645);(108.958673,0.03870783);(109.028817,0.03391276);(109.10161,0.0520887);(110.975824,0.01555516);(111.044516,0.01664125);(111.080844,0.01045865);(111.117266,0.01123482);(115.03935,0.01784567);(116.05324,0.0132412);(116.070913,0.0119003);(116.963856,0.01435045);(116.986261,0.38072131);(117.033848,0.01940773);(118.943108,0.01151039);(119.049495,0.03981952);(119.085856,0.09472188);(121.02875,0.0331744);(121.065158,0.03513664);(121.101478,0.02073309);(123.044296,0.02064728);(123.117138,0.0263212);(125.096317,0.00998406);(125.961203,0.0199827);(127.039279,0.03536113);(128.963856,0.0379286);(128.986108,0.05088201);(130.979497,0.05075627);(131.001405,0.02917441);(132.958112,0.02786703);(133.08602,0.02376907);(133.101355,0.01435287);(134.956327,0.13516556);(134.973932,0.01062008);(134.97897,0.06976984);(134.996593,0.38464826);(135.044202,0.01439804);(135.080641,0.01422949);(135.117043,0.01531756);(136.952705,0.01244156);(137.011783,0.03428431);(137.023422,1.0);(137.059794,0.01428607);(138.02678,0.07341376);(138.95124,0.01307598);(142.979279,0.0179422);(143.001465,0.0278195);(144.958646,0.04683187);(144.980206,0.01295333);(144.994885,0.01040453);(145.01629,0.01056635);(146.956547,0.0318079);(146.974426,0.18277599);(146.996523,0.06766171);(147.044141,0.36322343);(147.11687,0.01803144);(147.974498,0.0202485);(148.047447,0.03674285);(148.956187,0.04395812);(148.97196,0.28265924);(148.989757,0.02638931);(149.012193,0.03195623);(149.954441,0.02683901);(150.951185,0.68297839);(150.968463,0.0548143);(151.951513,0.01457848);(151.970187,0.01967575);(152.946787,0.03510036);(152.951989,0.03320907);(152.966876,0.11439976);(152.989496,0.1180706);(153.007061,0.04045083);(153.949449,0.01618604);(153.959517,0.03545405);(154.947104,0.02112554);(154.968564,0.01458467);(154.985008,0.01709811);(155.022674,0.01459658);(155.033824,0.02477539);(155.955112,0.01374216);(157.016934,0.01903531);(158.012469,0.01087761);(158.953631,0.0109749);(158.974317,0.035866);(158.996262,0.0519548);(160.990098,0.09142469);(161.012015,0.05194969);(162.951617,0.03738533);(162.969153,0.01260546);(163.005896,0.01191325);(163.027768,0.01778009);(163.039091,0.08056349);(164.966943,0.10880433);(164.986959,0.01066995);(166.966799,0.02336233);(166.982704,0.07588538);(167.034516,0.01214881);(167.964912,0.0144258);(168.961776,0.33656602);(168.983119,0.01260789);(170.956479,0.05139126);(170.996265,0.03561021);(171.959913,0.02015891);(172.989642,0.01958471);(173.011543,0.01914621);(174.990699,0.03268895);(175.00541,0.01314419);(175.027795,0.02199447);(176.916518,0.01629269);(176.96744,0.08726214);(176.988574,0.03055768);(177.007039,0.06064714);(177.93835,0.01174262);(178.946572,0.01632215);(178.96491,0.01104713);(178.978729,0.08270045);(179.000717,0.01446981);(179.022683,0.03460148);(179.954561,0.02218579);(180.962155,0.02745479);(180.983065,0.0104383);(181.017572,0.01647361);(181.966324,0.01114511);(182.97756,0.1051087);(182.996523,0.01202494);(184.989695,0.01295209);(185.011699,0.02136298);(185.949668,0.01848653);(185.961876,0.04679681);(186.927912,0.01591138);(187.005435,0.0168459);(187.02733,0.01368461);(187.955093,0.0115278);(188.967261,0.04556983);(189.006604,0.05337265);(189.043644,0.01000753);(190.96635,0.03735495);(191.000775,0.04035313);(191.022209,0.01242682);(191.881029,0.01253276);(192.961854,0.53473197);(193.964993,0.02304263);(194.927048,0.01736295);(194.95747,0.01952221);(194.977761,0.01861171);(195.000164,0.03551222);(195.948718,0.01184221);(195.960098,0.01653171);(196.989674,0.04654005);(197.011046,0.07684585);(199.005486,0.02492674);(199.027431,0.01240917);(199.977004,0.02031248);(200.023002,0.01937261);(201.007159,0.0400075);(201.020929,0.01054105);(203.022289,0.02648192);(204.962336,0.15851887);(204.983483,0.02515593);(205.016681,0.01000112);(205.075204,0.01577037);(205.963188,0.01969135);(205.987713,0.04321364);(206.023212,0.02189876);(206.926685,0.02965074);(206.978019,0.46760078);(207.030807,0.02162623);(207.876044,0.01364635);(207.978195,0.05260514);(208.883981,0.02107091);(208.975821,0.03744282);(208.989858,0.01882356);(209.027445,0.01046971);(209.891808,0.02152169);(210.972333,0.31883639);(210.991325,0.01721634);(211.075419,0.07128445);(211.974787,0.01875207);(212.023194,0.01409833);(212.971592,0.0227997);(213.007125,0.01517503);(213.970498,0.01990002);(215.028096,0.01922794);(218.944441,0.01460212);(219.017983,0.16776568);(219.030319,0.01114553);(219.174615,0.0408097);(220.020819,0.01151288);(220.903414,0.02784507);(220.95707,0.01174369);(220.992841,0.01847568);(221.02886,0.03739348);(222.898907,0.20544907);(223.008394,0.01010591);(223.028058,0.01315474);(224.899435,0.01771863);(224.987279,0.02254877);(225.007107,0.01141403);(225.021062,0.01493337);(225.04297,0.01082876);(225.886446,0.02259224);(225.97458,0.02625048);(226.89584,0.02563342);(226.964018,0.02291564);(228.889262,0.11019957);(228.980003,0.01464157);(229.002297,0.05376894);(229.053702,0.03657069);(229.075037,0.01318216);(229.141263,0.19060833);(229.896689,0.04254025);(230.033837,0.01452801);(230.144623,0.01974735);(231.896879,0.01099344);(232.883758,0.04232809);(232.904737,0.01730624);(232.95929,0.02753737);(233.891718,0.10684168);(233.989084,0.01153365);(234.899677,0.17652103);(234.9206,0.02789277);(234.971258,0.01017833);(234.990272,0.02187211);(235.899961,0.02128227);(236.918616,0.0134059);(237.008101,0.01350009);(237.028434,0.15298405);(238.049218,0.01012366);(238.914266,0.04732621);(238.967805,0.10052918);(239.070484,0.08441518);(239.901272,0.01796929);(239.968898,0.01094989);(240.074118,0.01328766);(240.90943,0.3156727);(241.910963,0.02082173);(242.057899,0.02792452);(242.909776,0.04345188);(243.031687,0.01194811);(243.907913,0.03145269);(243.985359,0.01260596);(244.883925,0.06402036);(244.905585,0.01553077);(244.974577,0.01124525);(245.047296,0.01987587);(245.884063,0.01027452);(245.910262,0.01059407);(246.899512,0.01394478);(247.906761,0.0478479);(248.878565,0.03850907);(248.89987,0.01560076);(248.937091,0.04396526);(249.024482,0.01209749);(250.894106,0.14115393);(250.935208,0.00993169);(250.969037,0.01162728);(251.89434,0.017031);(252.892846,0.0189303);(253.00181,0.01121556);(254.081331,0.08195785);(254.926624,0.01265067);(255.016825,0.01645734);(255.06553,0.12847862);(255.08507,0.01157623);(256.069427,0.0210198);(257.081043,0.79789798);(258.084588,0.1313805);(258.899378,0.07661518);(259.086144,0.01997769);(259.900016,0.0102523);(260.900468,0.02090725);(261.042245,0.04610166);(261.945417,0.01906205);(262.87782,0.0178424);(262.894807,0.18174303);(262.913807,0.0369012);(262.964344,0.010074);(263.900444,0.04475121);(263.978332,0.01345447);(264.894183,0.01662621);(264.909524,0.19477623);(265.912315,0.01535233);(265.93978,0.0382348);(265.969213,0.02609852);(266.889367,0.03022936);(266.909804,0.01857159);(266.925684,0.01664703);(267.034322,0.01062591);(267.908113,0.02033953);(268.884089,0.01265737);(268.906754,0.03074863);(268.975153,0.0113662);(269.892224,0.02190731);(270.900127,0.14417695);(271.061801,0.01053257);(271.097367,0.01659657);(271.900612,0.03278928);(272.899759,0.02592849);(272.936712,0.04134602);(273.906889,0.01381194);(274.894428,0.11864455);(274.914738,0.03649776);(274.970098,0.06967517);(275.057691,0.0140194);(275.902383,0.14008735);(275.972061,0.0122165);(276.910211,0.35968244);(276.968097,0.01841395);(277.912365,0.04330216);(277.968933,0.01266256);(279.897752,0.02676828);(279.916775,0.0252328);(279.954931,0.02282283);(280.887214,0.02098085);(280.925385,0.01845761);(280.993278,0.02399673);(281.911898,0.18048212);(282.13777,0.03519716);(282.901831,0.04312304);(282.919749,0.10441724);(283.061455,0.01015802);(283.263254,0.15160198);(284.170673,0.02534724);(284.266573,0.02971172);(284.900199,0.01475802);(284.918528,0.01961167);(285.918388,0.01555996);(286.894965,0.15145994);(286.914214,0.01450651);(287.895564,0.0378937);(288.910124,0.0290161);(289.055776,0.01310848);(289.917797,0.01497255);(290.925816,0.05249761);(290.947365,0.15834249);(291.896407,0.01722456);(291.95021,0.01403483);(292.904694,0.01101358);(292.947574,0.01936602);(293.94635,0.04057294);(294.902951,0.02045518);(294.942543,0.01207265);(295.028261,0.01408432);(295.061052,0.01437908);(295.928205,0.0494101);(295.979067,0.01101826);(296.295063,0.02465542);(297.279356,0.01237861);(298.942132,0.02080717);(299.003565,0.10185868);(299.091951,0.01306448);(300.006886,0.01499131);(300.148554,0.06096613);(300.910234,0.0279062);(300.938664,0.01078975);(301.147716,0.01750798);(302.260701,0.01103634);(304.887635,0.02233735);(304.905322,0.04469757);(304.924811,0.03498248);(305.923991,0.01331424);(306.920333,0.08802319);(306.941422,0.01182703);(307.061104,0.01788007);(307.922645,0.01031023);(308.936859,0.13014215);(309.279174,0.01465022);(309.918329,0.02108987);(309.937445,0.03394094);(310.91568,0.02344099);(311.294708,0.29512061);(311.956186,0.0120268);(312.297957,0.06350077);(312.838903,0.01564015);(313.038508,0.06863417);(315.071162,0.01889211);(316.905108,0.08753775);(317.013989,0.01709206);(317.821553,0.01234193);(317.84122,0.01023355);(317.90629,0.01597779);(318.82891,0.01323098);(318.921204,0.03857297);(319.836549,0.05741073);(321.076304,0.01271499);(322.952522,0.01603403);(324.326395,0.02881862);(325.071134,0.02315944);(327.826204,0.01126577);(328.834132,0.01543179);(328.905434,0.01386787);(330.921311,0.01425933);(331.049012,0.1184316);(332.052063,0.01807428);(332.937003,0.02556427);(334.843879,0.01710476);(335.16721,0.01619801);(335.830631,0.01886797);(336.839473,0.09355459);(337.071047,0.02709325);(337.846243,0.03133566);(342.830062,0.01304114);(344.829335,0.0143428);(346.82524,0.01093876);(348.952761,0.01215262);(350.947212,0.14476541);(351.948091,0.04348631);(352.835539,0.01052717);(352.947383,0.01224291);(353.842071,0.04860088);(355.031769,0.01903926);(358.844588,0.028523);(360.839369,0.16207759);(361.149605,0.01713622);(361.841163,0.02780167);(369.836882,0.06289766);(376.834124,0.01016675);(378.850388,0.04230301);(387.847499,0.01998613);(397.250386,0.0192537);(406.844845,0.01175);(415.259098,0.01904805);(420.861452,0.01624327)
LC-MS/MSLC-ESI-QFTPositivehighView Spectrum(51.940755,0.08490039);(52.940887,0.01013695);(53.002982,0.01600471);(53.039364,0.02983217);(54.938268,0.00825828);(55.018616,0.04498586);(55.05501,0.09838292);(55.935167,0.11520655);(56.050259,0.02015536);(56.943011,0.01816437);(56.965554,0.56546422);(57.034271,0.03875959);(57.07066,0.21540868);(57.935562,0.02930541);(58.065908,0.05043585);(58.074012,0.00929132);(58.933417,0.01131747);(58.961307,0.01045505);(59.049932,0.03838303);(59.061147,0.04708501);(59.931009,0.0113553);(59.967197,0.00944898);(60.045174,0.03876226);(60.958446,0.01280186);(61.011402,0.86969845);(61.029158,0.0266994);(62.014833,0.0148126);(62.01923,0.62844609);(63.007207,0.03937918);(63.022546,0.01182923);(63.027045,0.01988866);(63.998486,0.09675859);(64.015011,0.02886329);(65.039319,0.01684784);(67.05498,0.0995961);(67.935598,0.01378026);(68.050218,0.01004952);(68.943391,0.03276434);(68.963243,0.00638349);(68.997819,0.02077706);(69.034218,0.11523541);(69.070606,0.0903539);(70.065855,0.06878335);(70.942525,0.00998477);(70.958575,0.10241707);(70.981138,0.01205055);(71.049861,0.0190733);(71.086248,0.07658004);(71.930011,0.02833457);(71.952559,0.01924864);(72.0451,0.00998002);(72.081442,0.01225164);(72.937817,0.15669775);(73.029083,0.03544597);(73.06549,0.00689455);(74.976011,0.02178151);(77.009002,0.01497179);(79.021878,0.51480261);(79.054865,0.05059418);(80.025269,0.01018842);(80.05013,0.01033872);(81.017622,0.0232555);(81.034114,0.12099753);(81.070521,0.07974558);(82.065769,0.01334793);(83.049757,0.01802517);(83.086171,0.03158354);(84.044966,0.00883853);(84.081381,0.0295086);(84.938254,0.00822896);(84.960302,0.05130901);(85.029021,0.11797881);(85.040234,0.06470332);(85.065394,0.00659515);(85.101782,0.0263164);(86.060678,0.00793772);(86.097028,0.01262377);(87.044673,0.02915704);(87.907004,0.00953768);(88.076254,0.00632921);(88.953007,0.01407592);(88.968988,0.09266753);(88.991503,0.00791996);(89.060304,0.03099043);(89.940426,0.01335733);(89.964172,0.00728382);(90.948252,0.23120792);(91.054791,0.12428427);(91.057891,0.01919114);(92.058043,0.00902409);(92.986459,0.00713985);(93.0704,0.04276144);(93.956428,0.00804771);(94.065601,0.01059511);(95.049687,0.03939551);(95.086079,0.06038645);(96.081266,0.00871101);(97.028908,0.06277738);(97.065258,0.00991885);(97.101657,0.01492815);(98.0605,0.00759627);(98.096967,0.01146146);(98.975811,0.33495529);(99.044515,0.01314334);(100.076138,0.00957087);(102.948578,0.05698562);(102.97045,0.01017479);(103.054705,0.01131487);(104.963824,0.02285528);(105.033939,0.01024238);(105.070331,0.03913007);(105.917451,0.01307828);(106.065593,0.00801581);(106.979429,0.02106472);(107.049556,0.06463571);(107.085952,0.02717908);(107.950856,0.01982301);(108.081128,0.00784842);(108.958649,0.11774009);(109.028775,0.02397599);(109.065175,0.01013146);(109.101579,0.01844553);(110.975743,0.02520473);(110.99031,0.00912043);(111.044451,0.02071264);(113.963996,0.00954189);(115.05458,0.01107296);(116.964002,0.03992308);(116.986199,0.52773671);(117.033818,0.03854189);(117.070175,0.01611366);(117.989526,0.01032618);(118.943221,0.03472982);(118.979973,0.00709972);(119.001789,0.0097116);(119.019221,0.0221401);(119.049444,0.14844425);(119.085816,0.05258527);(119.951287,0.02586343);(120.052758,0.01206075);(120.081076,0.01125344);(120.940798,0.04201651);(120.958951,0.02370856);(120.979407,0.00997789);(121.028674,0.04276724);(121.0651,0.03050659);(121.101513,0.01029689);(122.941134,0.01870562);(122.974143,0.01541965);(123.044307,0.02704816);(123.92789,0.00685879);(123.939141,0.00751085);(123.945541,0.00851869);(124.936001,0.01531658);(125.961108,0.03395255);(126.984325,0.00994533);(127.039171,0.01841587);(128.963873,0.06317167);(128.986051,0.09342795);(129.07017,0.00959706);(130.979445,0.05966819);(131.00116,0.04403149);(131.019065,0.01115109);(131.049302,0.01272101);(131.085636,0.01063797);(131.951017,0.00685628);(131.974484,0.01152353);(132.958271,0.06781933);(132.995536,0.00928229);(133.017296,0.0142523);(133.064904,0.00838107);(133.101333,0.00912347);(133.94847,0.01170415);(133.959272,0.00686305);(134.096568,0.01010556);(134.919892,0.00681249);(134.956295,0.12588243);(134.97411,0.0273609);(134.97893,0.03625148);(134.996553,0.53766587);(135.044145,0.01972435);(135.927688,0.01468747);(135.999849,0.01158979);(136.952562,0.01810186);(136.958324,0.0070308);(137.011903,0.05039046);(137.023379,1.0);(137.059742,0.01466255);(137.928212,0.00927924);(137.95442,0.00716371);(138.026708,0.07350377);(138.951127,0.06156766);(138.984096,0.01631421);(138.989474,0.00899675);(140.001894,0.00680533);(140.984755,0.01738626);(141.069916,0.00831677);(142.979248,0.02290457);(143.00122,0.0300901);(143.085574,0.00682351);(144.958755,0.11178848);(144.980046,0.02449189);(144.994842,0.01968736);(145.01658,0.00906897);(145.028454,0.01399952);(145.064862,0.00852364);(145.958942,0.00817966);(146.956418,0.08677138);(146.974427,0.38181683);(146.996447,0.12809672);(147.03315,0.00989602);(147.044087,0.2431327);(147.974244,0.03920504);(148.047406,0.02239637);(148.956555,0.01791566);(148.971944,0.31631485);(148.989665,0.03696333);(149.012013,0.04538502);(149.954363,0.01675382);(149.961153,0.00965932);(149.971652,0.01443021);(150.951156,0.31534833);(150.968752,0.14162513);(150.983828,0.00705694);(151.020499,0.00991077);(151.951449,0.00709807);(151.959323,0.01107304);(151.970075,0.01961964);(152.946506,0.01187555);(152.952375,0.02303595);(152.966858,0.1136497);(152.989549,0.06827122);(153.007008,0.05445615);(153.069974,0.00830737);(153.938238,0.01265875);(153.959394,0.04654193);(153.967003,0.01161445);(153.992445,0.00826952);(154.947165,0.01181815);(154.968759,0.01607183);(154.978902,0.01040014);(155.000561,0.0073618);(155.022497,0.02411209);(155.033478,0.01640873);(155.085526,0.00665364);(155.95471,0.01963114);(155.961916,0.00987192);(156.994726,0.01110593);(157.016603,0.01370741);(158.012495,0.0151001);(158.974222,0.04951319);(158.99627,0.03095316);(159.010749,0.00785158);(159.032741,0.00635846);(160.989983,0.03281488);(161.012004,0.04116518);(162.951608,0.01173252);(162.968945,0.02902765);(162.991311,0.01026473);(163.0056,0.01235638);(163.027661,0.0133569);(163.039075,0.0428747);(163.977179,0.02848634);(164.915767,0.00667826);(164.967016,0.06706044);(164.984635,0.01057259);(164.999882,0.01306019);(165.006746,0.01098225);(165.036108,0.01011315);(165.070068,0.02081108);(165.938312,0.00763792);(166.966433,0.00869321);(166.982717,0.06866675);(167.0005,0.01461338);(167.034348,0.00663671);(167.954025,0.00667288);(168.96174,0.13933308);(168.979119,0.00638126);(168.994602,0.00980926);(169.016654,0.00714937);(169.064927,0.00891961);(169.989979,0.00802861);(170.956706,0.01265941);(170.962623,0.01672197);(170.973555,0.0136535);(170.996176,0.02158462);(171.080452,0.00825041);(172.957933,0.00645012);(172.989664,0.0168743);(173.011982,0.01066808);(174.983118,0.01416007);(174.991082,0.0125011);(175.005299,0.00762981);(175.027839,0.00946957);(176.916316,0.0195552);(176.967475,0.00905212);(176.984266,0.01847449);(177.007159,0.02800024);(177.938219,0.02022817);(178.892935,0.00978989);(178.946497,0.00869328);(178.964456,0.01900122);(178.978483,0.02259558);(179.000492,0.00951088);(179.02293,0.01467066);(179.954518,0.01976309);(180.888155,0.08335966);(180.961927,0.00648713);(180.995205,0.00850058);(181.017197,0.01474093);(181.064769,0.00982896);(181.966216,0.05531119);(181.987583,0.01037381);(182.926314,0.00709457);(182.97715,0.01539936);(183.080506,0.0100134);(184.989826,0.02043704);(185.011959,0.04009451);(185.949245,0.02876212);(185.964046,0.01141475);(186.927817,0.00662057);(186.946671,0.01054874);(187.005461,0.01452694);(187.027559,0.00779475);(187.944693,0.01324146);(187.954864,0.0087631);(188.967,0.01395324);(189.006611,0.02020283);(190.948698,0.01305141);(191.000911,0.01247718);(191.880818,0.036758);(192.025457,0.00669629);(192.88901,0.00933611);(192.961802,0.07870049);(192.994624,0.01942402);(194.022768,0.00658007);(194.92703,0.02224229);(194.974161,0.01241131);(194.995195,0.01536162);(195.032836,0.01411551);(195.948705,0.02643428);(196.990014,0.01813103);(197.011382,0.03513639);(197.028703,0.01076929);(197.059628,0.01034485);(198.898904,0.02434671);(199.005417,0.01353977);(199.976835,0.0692402);(200.022815,0.0105085);(200.985209,0.01111392);(201.007329,0.00894943);(203.000575,0.00795558);(203.022829,0.02549042);(203.143353,0.00855529);(203.881496,0.01558535);(204.889055,0.0183882);(204.982984,0.00829309);(205.987751,0.01614175);(206.868106,0.01993331);(206.926518,0.04513208);(206.977964,0.13433379);(207.029988,0.01754901);(207.876055,0.03992738);(207.896456,0.00641982);(207.978279,0.01377894);(208.883945,0.05550135);(208.960108,0.01572032);(208.975137,0.00791663);(208.989619,0.00980736);(209.012177,0.02296005);(209.891681,0.0729665);(210.900683,0.01493661);(210.971103,0.05872673);(210.991128,0.00816034);(211.075321,0.02906703);(213.007548,0.00861906);(213.023467,0.00946857);(213.043726,0.0145589);(213.886142,0.00918776);(213.9926,0.00777329);(214.893853,0.00761864);(215.901684,0.00770235);(218.868592,0.04311014);(218.944472,0.00867293);(219.018108,0.03770352);(219.030386,0.00692394);(219.174552,0.00915267);(219.877147,0.00837769);(220.884519,0.03768647);(220.903291,0.05123514);(220.991138,0.00735576);(221.012861,0.00781731);(221.90212,0.01230992);(222.898814,0.31705747);(223.900651,0.01611039);(223.929117,0.00799306);(224.878563,0.05772025);(224.898722,0.01582826);(224.937108,0.01257215);(225.886532,0.06380643);(225.897411,0.01534122);(226.895783,0.02342911);(226.963872,0.01901819);(227.022663,0.01267907);(227.900602,0.00767365);(228.889147,0.05213696);(228.979885,0.01845169);(229.002221,0.02393858);(229.896343,0.02160183);(231.896821,0.00992921);(232.883849,0.02009161);(232.904669,0.02122268);(232.959479,0.01630148);(233.89164,0.07340808);(234.899409,0.20159075);(235.899308,0.02354732);(236.878905,0.00809115);(236.915174,0.01096034);(237.007315,0.00996402);(237.028393,0.03480299);(238.914154,0.08076476);(238.967622,0.0290821);(239.070476,0.01939965);(239.900801,0.0117539);(239.913005,0.01341798);(240.909375,0.48001079);(241.910751,0.0327703);(242.057707,0.01290414);(242.909949,0.03857169);(243.907584,0.04102616);(244.884047,0.04042463);(244.905093,0.01514683);(244.974367,0.00875492);(245.911326,0.00883715);(246.883444,0.00929282);(247.906587,0.02638046);(248.878532,0.06546332);(248.900361,0.00846211);(248.914339,0.00960951);(250.893981,0.06564618);(253.917453,0.01684402);(254.08126,0.04504126);(254.92517,0.01774297);(255.065367,0.04937954);(256.069006,0.00695742);(257.081131,0.03606149);(257.89657,0.00751403);(258.896745,0.00660521);(260.900395,0.01190092);(262.894801,0.12615812);(263.894983,0.02287819);(263.978421,0.00775697);(264.894142,0.01266442);(264.909486,0.01873714);(266.889163,0.04966669);(266.925776,0.03433779);(268.904896,0.00676739);(274.894412,0.00790301);(275.902215,0.02397963);(276.819112,0.00995015);(276.910233,0.01325616);(277.004917,0.0076006);(279.896583,0.00985865);(281.911783,0.01000397);(282.137702,0.02619127);(282.919624,0.00690865);(284.936531,0.007776);(285.816067,0.00837572);(286.894655,0.00741778);(287.831285,0.00737589);(292.814086,0.01589945);(295.028038,0.00940771);(295.060263,0.00924625);(295.928352,0.00772808);(297.060363,0.00852545);(300.148545,0.01425773);(302.818187,0.01218854);(304.905043,0.00683376);(307.06002,0.01103299);(308.809184,0.01509424);(308.936528,0.02595429);(309.07578,0.00845671);(310.824253,0.01164336);(311.830725,0.00770916);(312.819737,0.00780221);(312.839205,0.03946366);(313.038516,0.0242447);(318.830011,0.00846557);(319.836504,0.01942439);(322.82454,0.00900315);(326.818563,0.01002152);(327.826403,0.03526782);(328.833536,0.00983662);(331.049011,0.02059748);(334.824443,0.00710244);(336.840002,0.01598264);(337.845275,0.00950181);(344.829204,0.03446418);(346.82521,0.00870211);(369.836945,0.01910029)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(73.0289544,0.6137440553);(85.0289544,0.3466092863);(95.04968984,1.201342268);(103.0395191,0.8090315724);(103.0547752,0.4011063382);(119.0496898,0.6199196726);(121.0653399,1.613943487);(133.0500838,0.4821076931);(137.023869,5.985201234);(137.0602545,0.4056244435);(145.0500838,0.5135680984);(163.0606485,2.825245468);(181.0712131,0.3838643812);(237.0762985,0.5460815082);(239.0708192,11.95967475);(241.0864693,1.522044373);(255.0657338,0.5515856635);(255.0868632,0.5898558209);(257.0813839,29.22517571);(257.1025133,0.5646264913);(261.112684,0.4155408472);(263.1283341,0.4155408472);(265.1439842,0.4155408472);(279.0868632,1.654680187);(281.1025133,0.923081392);(283.1181633,1.112141009);(299.1130779,0.7303574111);(357.0974279,0.3546571277);(383.1130779,1.200917656);(401.1236426,14.45376175);(419.1342073,17.16342861)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(45.03403978,0.5728631853);(95.04968984,0.9155553188);(103.0547752,0.8180952861);(107.0496898,2.272816143);(119.0496898,2.153515826);(121.0289544,2.237323644);(121.0653399,3.1068789);(123.0446045,0.5589811706);(137.023869,10.69312344);(145.0289544,0.7753896442);(145.0500838,2.722386209);(147.0446045,1.105330737);(147.0657338,0.3241395923);(149.0602545,0.808636433);(163.0395191,1.383508324);(163.0606485,3.352463721);(213.0551691,0.7083574858);(215.0708192,1.240253153);(227.0708192,2.324929262);(239.0708192,19.34455218);(241.0864693,1.244161686);(249.0762985,0.5726184401);(255.0657338,1.202304434);(257.0813839,32.7531855);(267.0868632,0.5695467741);(297.0762985,0.4182629934);(377.1236426,0.341684815);(383.1130779,0.8433075904);(389.1236426,0.5759645328);(401.1236426,2.697683648);(419.1342073,1.36217993)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(43.01838972,1.627097166);(65.03912516,1.305206736);(87.00821896,1.47223928);(89.02386902,0.9993882137);(95.04968984,4.941285314);(103.0547752,3.140640689);(107.0496898,3.400849414);(119.0496898,5.382577177);(121.0289544,3.669681374);(121.0653399,15.23229702);(123.0446045,3.20336371);(137.023869,12.44724471);(137.0602545,2.424123517);(139.0395191,1.960718243);(145.0289544,2.263311036);(145.0500838,2.097336452);(147.0657338,1.952056451);(149.0602545,1.256473264);(163.0395191,1.660442297);(163.0606485,1.159364437);(215.0708192,1.163816304);(227.0708192,1.714639753);(229.0864693,0.9636872248);(239.0708192,10.04540643);(241.0864693,2.183771205);(257.0813839,7.094177797);(261.112684,1.052105398);(263.1283341,1.052105398);(265.1439842,1.052105398);(327.0868632,0.9861148755);(401.1236426,1.096373717)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(43.01838972,0.7565547019);(45.03403978,0.4487415925);(56.99765427,0.4426765485);(59.01330434,0.9995698561);(71.01330434,0.5082427043);(73.0289544,1.287170007);(85.0289544,0.6262331378);(89.02386902,2.644379213);(103.0395191,2.946234786);(119.0344337,0.5768608898);(133.0500838,2.009217319);(135.008219,1.261193897);(135.0657338,0.4645920019);(149.0449984,0.9273655747);(161.0449984,1.859358342);(163.0395191,0.5829181929);(179.0555631,1.371608795);(237.0551691,4.541768895);(239.0708192,0.5659051217);(255.0657338,24.98011212);(255.0868632,1.070456857);(279.0657338,0.4838824353);(297.0762985,1.703574767);(313.0712131,1.042150033);(327.0868632,0.778102301);(357.0974279,0.4470834021);(387.1079926,0.464286153);(387.1079926,1.063866504);(399.1079926,5.380527112);(399.1079926,3.324996098);(417.1185573,34.44037064)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(17.00273965,0.7696031375);(43.01838972,2.595598002);(45.03403978,0.9561291215);(59.01330434,1.632232155);(73.0289544,2.66326362);(93.03403978,2.411362588);(101.023869,0.7867422435);(103.0395191,1.4937556);(117.0551691,0.7711130866);(131.0344337,0.777397838);(133.0500838,1.302203075);(135.008219,4.64200082);(161.023869,1.011077999);(161.0449984,3.520926814);(179.0555631,2.179821847);(213.0551691,1.902523158);(227.0708192,1.20031511);(237.0551691,5.870215393);(239.0708192,0.8748413596);(253.0500838,1.064458272);(255.0657338,43.26065844);(255.0868632,0.8554612736);(267.0657338,1.39469811);(297.0762985,1.518791396);(313.0712131,1.295897501);(327.0868632,0.8915369784);(357.0974279,0.708504359);(387.1079926,1.015424935);(399.1079926,2.715096749);(399.1079926,2.953696631);(417.1185573,4.964652389)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00273965,2.983638192);(43.01838972,6.386696095);(45.03403978,1.71669917);(56.99765427,0.8380416377);(59.01330434,2.714251404);(67.01838972,0.7415055873);(71.01330434,1.310140927);(73.0289544,1.728012937);(89.02386902,1.076833396);(93.03403978,9.995157273);(103.0395191,0.6419375021);(105.0551691,0.6309263982);(109.0289544,1.747965674);(119.0133043,1.728095945);(119.0496898,4.925378178);(131.0344337,0.9438891749);(135.008219,7.830623222);(135.0446045,2.968719718);(137.023869,1.435413048);(161.023869,1.20286613);(161.0449984,0.6709914789);(187.0395191,0.8148153104);(211.0395191,1.328908183);(213.0551691,5.990715553);(223.0395191,0.7047325479);(225.0551691,1.930580238);(237.0551691,7.866441494);(239.0344337,1.265016481);(239.0708192,0.778824285);(253.0500838,3.182488457);(255.0657338,21.91969436)

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

Back