PhytoHub: Showing entry for 5'-Demethylnobiletin

5'-Demethylnobiletin

Identification

PhytoHub ID

PHUB002988

Name

5'-Demethylnobiletin

Systematic Name

2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxychromen-4-one

Synonyms

2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxychromen-4-one

CAS Number

2174-59-6

Average Mass

388.372

Monoisotopic Mass

388.115817604

Chemical Formula

C₂₀H₂₀O₈

IUPAC Name

Not Available

InChI Key

DOFJNFPSMUCECH-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C20H20O8/c1-23-12-7-6-10(8-14(12)24-2)13-9-11(21)15-16(22)18(25-3)20(27-5)19(26-4)17(15)28-13/h6-9,22H,1-5H3

SMILES

COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC)C(OC)=C2O1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): Not Available
LogS (ALOGPS): Not Available
LogP (ALOGPS): Not Available
Hydrogen Acceptors: Not Available
Hydrogen Donors: Not Available
Rotatable Bond Count: Not Available
Polar Surface Area: Not Available
Refractivity: Not Available
Polarizability: Not Available
Formal Charge: Not Available
Physiological Charge: Not Available
pKa (strongest basic): Not Available
pKa (strongest acidic): Not Available
Number of Rings: Not Available
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Metabolite

Family: (Poly)phenol metabolites
Class: Flavonoid metabolites
Sub-class: Flavones (parent and host metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Nobiletin	Polyphenols	Flavonoids	Flavones	Show Food Phytochemical

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(138.0675256,0.7197782293);(162.0675256,1.407525984);(163.0753502,1.157325489);(165.0546151,0.7688889189);(188.0467905,1.083914273);(189.0546151,0.760619423);(190.0624397,1.140429362);(191.0702643,1.07362719);(208.0366187,1.534750866);(210.0522679,1.288876486);(227.0550066,1.26240383);(258.0522679,0.850642336);(274.0835663,1.066608971);(316.0941296,0.9234778188);(344.0890437,1.650102401);(345.0968683,2.689707682);(356.0890437,2.744832854);(357.0968683,3.508301282);(358.1002683,0.764315443);(358.1046929,5.02088732);(359.1080949,1.094599358);(359.1125175,1.938883942);(360.1203421,4.957387746);(361.1237481,1.082243309);(370.1046929,0.9830333221);(371.1125175,1.099164322);(372.0839578,2.856116779);(373.0917824,8.807621242);(374.0951838,1.922122653);(387.1074316,0.8052241977);(388.1152562,2.561120033)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,5.774102611);(162.0675256,1.342247955);(163.0753502,1.409398685);(188.0467905,0.7511432207);(189.0546151,1.041336558);(190.0624397,0.7563380616);(191.0702643,1.257776252);(230.0573538,0.7522871135);(231.0651784,0.8966007685);(267.0683179,0.7574687286);(316.0941296,0.9697695966);(317.1019542,1.246371961);(359.0945304,0.7813900419);(361.1101796,0.8290331614);(374.1180042,1.037580614);(387.1074316,1.843413101);(388.1152562,1.92872776);(389.1230808,0.8882308456);(415.1207429,1.900307857);(417.1363921,1.885793015);(428.1285675,1.843584865);(429.1363921,2.024870942);(430.1442167,3.200972832);(431.1469851,0.971256334);(431.1520413,1.210992907);(432.1598659,2.099487386);(444.1234816,2.314320728);(445.1313062,8.971253241);(446.1340747,2.724123209);(447.1335588,0.8377320939);(460.15478,1.179455882)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(138.0675256,0.7197782293);(162.0675256,1.407525984);(163.0753502,1.157325489);(165.0546151,0.7688889189);(188.0467905,1.083914273);(189.0546151,0.760619423);(190.0624397,1.140429362);(191.0702643,1.07362719);(208.0366187,1.534750866);(210.0522679,1.288876486);(227.0550066,1.26240383);(258.0522679,0.850642336);(274.0835663,1.066608971);(316.0941296,0.9234778188);(344.0890437,1.650102401);(345.0968683,2.689707682);(356.0890437,2.744832854);(357.0968683,3.508301282);(358.1002683,0.764315443);(358.1046929,5.02088732);(359.1080949,1.094599358);(359.1125175,1.938883942);(360.1203421,4.957387746);(361.1237481,1.082243309);(370.1046929,0.9830333221);(371.1125175,1.099164322);(372.0839578,2.856116779);(373.0917824,8.807621242);(374.0951838,1.922122653);(387.1074316,0.8052241977);(388.1152562,2.561120033)
LC-MS/MS	Linear Ion Trap	negative	Not Available	View Spectrum	(372.083591,100.0)
LC-MS/MS	Linear Ion Trap	negative	Not Available	View Spectrum	(372.076649,100.0)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(165.492293,0.692981);(227.518624,2.326224);(327.666674,6.501758);(328.604477,26.822763);(329.500007,3.966756);(341.573734,92.900344);(342.500007,9.807384);(345.553002,2.182431);(356.592186,99.256058);(357.500008,10.618694);(359.385579,99.900564);(360.250008,27.415185);(371.397668,3.252539);(373.416675,8.672674);(374.227168,100.0);(375.104552,23.268815);(390.202189,0.860937)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(165.059545,0.525123);(227.097078,1.264113);(327.155404,2.823009);(328.177301,14.381291);(329.241014,2.280087);(341.170913,33.567383);(342.130496,6.01502);(345.160215,0.696152);(355.083341,0.512146);(356.162073,42.787293);(357.129016,8.28881);(359.170962,90.140125);(360.111431,13.030118);(371.197692,1.45921);(373.18846,3.690022);(374.166033,100.0);(375.100922,15.306265)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(328.621751,0.6885);(341.626123,1.90911);(356.647663,3.21398);(359.677306,4.897116);(374.709507,7.951556);(389.292056,100.0);(389.916675,50.083026)
LC-MS/MS	LC-ESI-QFT	Negative	medium	View Spectrum	(50.458001,0.00030179);(54.492178,0.00044913);(56.841621,0.00033945);(57.033277,0.003509);(57.974209,0.00036644);(59.012492,0.26709878);(59.54418,0.00036507);(59.651319,0.0003862);(60.015847,0.00382959);(61.986994,0.52384953);(62.229036,0.00040908);(62.316056,0.00045743);(63.811502,0.00039344);(63.961123,0.00288394);(63.991309,0.00139959);(64.107178,0.00053321);(64.367814,0.00059484);(64.704959,0.00038375);(65.012949,0.00045248);(65.285459,0.00034643);(66.230708,0.0003135);(66.370739,0.00029635);(68.536055,0.00031034);(69.033108,0.00038855);(69.489575,0.0003489);(70.921952,0.00047774);(71.012514,0.00832081);(71.411657,0.00036336);(71.502887,0.00045229);(72.457408,0.00035931);(72.802757,0.00048099);(72.991776,0.00321438);(73.000101,0.00036964);(73.028194,0.00074147);(73.559614,0.00048781);(73.76115,0.00035335);(74.989433,0.00211573);(75.007429,0.00117241);(78.262393,0.00037532);(78.98461,0.00771539);(79.956027,0.01389618);(80.310183,0.0003364);(80.607422,0.00040011);(80.963866,0.02212795);(81.033443,0.00050941);(81.092893,0.00038875);(83.012525,0.00855648);(83.048892,0.01672612);(83.692351,0.0003998);(84.542416,0.00043904);(85.028038,0.00053359);(85.085033,0.00038693);(85.278888,0.00040895);(87.007421,0.0029532);(87.010347,0.00041215);(89.023096,0.08120716);(89.041495,0.00940746);(89.359554,0.00042863);(90.026475,0.00047165);(91.020741,0.01807257);(92.999961,0.00035457);(94.952978,0.00036421);(94.979543,0.02230018);(96.958802,0.06128832);(99.007473,0.00415841);(99.01869,0.00258889);(99.043908,0.00051152);(99.924446,0.00261605);(100.932293,0.0071154);(101.023109,0.00271021);(101.763634,0.00039197);(102.05469,0.00047787);(105.054044,0.0003615);(106.923367,0.000449);(108.48892,0.00032664);(108.601417,0.00031568);(109.028434,0.00102474);(110.549336,0.00036149);(110.974342,0.00045627);(113.0232,0.00224244);(113.096106,0.00046351);(113.271302,0.00043498);(114.023084,0.00062006);(115.019637,0.0089086);(115.919508,0.00768069);(116.927251,0.00380756);(116.971317,0.00206795);(116.97647,0.00035376);(119.033844,0.00088418);(119.048993,0.00521531);(119.945741,0.00151476);(121.028352,0.00359836);(121.107555,0.00036015);(123.008091,0.00053523);(124.986818,0.00279582);(125.096092,0.00222155);(128.034072,0.00237442);(128.045582,0.00094697);(130.884534,0.00037375);(130.942958,0.00298137);(133.065037,0.00039353);(134.724639,0.00039374);(135.007592,0.01758576);(135.481717,0.00034809);(135.60377,0.00043957);(137.023434,0.0007886);(139.002424,0.00508727);(139.575533,0.00043727);(140.010326,0.00049514);(141.010066,0.00062142);(141.015857,0.07777229);(142.019376,0.00085393);(142.943128,0.008003);(143.990341,0.00614579);(145.97848,0.00034823);(146.964845,0.00410784);(147.945053,0.00036737);(149.008546,0.01647738);(151.002872,0.0006842);(152.066832,0.00054038);(152.982053,0.00478527);(153.018241,0.00533695);(154.026239,0.02377381);(154.074687,0.00034607);(155.034164,0.00050363);(155.081504,0.00039084);(156.029966,0.00053183);(157.065561,0.00039111);(157.122714,0.00110668);(158.867377,0.00042192);(161.023462,0.00404911);(161.060051,0.00577811);(163.002714,0.01474712);(163.039109,0.01009931);(165.040006,0.00094694);(166.026412,0.00043786);(168.005405,0.01770539);(169.013264,0.00087414);(169.049629,0.01753543);(170.021387,0.00058505);(170.117665,0.00098807);(171.101656,0.00786767);(171.171734,0.00041546);(171.547994,0.00041469);(172.097079,0.00044584);(174.933157,0.0011168);(175.002716,0.00275922);(175.075761,0.00052705);(177.091841,0.00045405);(179.035182,0.00038297);(179.070775,0.00151219);(181.049831,0.00292401);(183.01218,0.00440114);(183.029072,0.03094494);(184.000223,0.0034042);(186.112839,0.00170291);(186.969537,0.00126695);(187.023878,0.00110971);(188.984862,0.00347274);(189.018544,0.01144927);(189.851676,0.00045191);(190.026492,0.02915503);(191.030025,0.00125408);(192.695437,0.00038338);(193.067739,0.0004028);(194.992834,0.09681738);(195.138232,0.00321485);(195.996198,0.00836345);(199.024033,0.00634388);(202.995888,0.00093275);(203.07065,0.00057107);(205.050042,0.05077788);(206.053345,0.00430467);(207.011667,0.00327301);(208.094593,0.00053206);(209.079265,0.00396733);(210.016451,0.07682005);(210.026491,0.00068908);(211.019711,0.00572374);(213.055056,0.00149456);(215.065443,0.00781998);(215.078903,0.0066744);(215.089546,0.0047312);(216.980624,0.00085286);(217.00239,0.00074631);(220.146544,0.0019752);(221.083863,0.00299278);(221.154153,0.01091411);(223.027929,0.03304762);(224.028052,0.00352264);(225.007262,0.01249672);(225.02574,0.00049296);(225.040055,0.0134627);(225.149321,0.00043488);(227.201041,0.00335579);(228.254688,0.00042284);(229.087083,0.0004762);(232.975177,0.00247768);(236.105257,0.01445469);(237.108988,0.00041826);(241.216442,0.00057327);(241.699695,0.00039769);(243.029408,0.00091225);(250.165637,0.00046744);(253.05008,0.00468633);(255.232986,0.03879854);(255.699789,0.00042428);(256.037863,0.00665958);(256.236098,0.00498133);(262.074472,0.00051324);(262.967825,0.00038484);(264.158928,0.00110763);(265.148013,0.00356248);(266.821844,0.00037367);(271.024896,0.00952839);(271.061187,0.01590791);(272.064805,0.00042947);(277.182827,0.00034498);(279.163232,0.00883143);(280.166225,0.00050229);(281.248978,0.02805935);(282.251921,0.00309308);(282.995261,0.00333547);(283.061161,0.00221249);(283.137246,0.00052059);(283.264124,0.44979062);(284.267541,0.08897606);(284.974816,0.00050454);(284.992553,0.00041748);(285.041579,0.0009789);(285.270792,0.00913002);(286.047208,0.00168616);(291.198074,0.0004596);(293.179262,0.03278342);(294.182116,0.00285749);(297.153024,0.11667189);(298.136719,0.00061577);(298.155694,0.01955695);(299.019621,0.02104489);(299.056254,0.00049008);(299.148484,0.00110354);(300.025442,0.00153624);(301.004095,0.00034444);(301.036006,0.00065989);(307.194795,0.01542586);(308.198313,0.00042524);(309.154221,0.00353023);(309.17418,0.01736515);(309.317909,0.00043351);(310.177957,0.00061367);(311.168861,0.39470762);(311.295996,0.00809984);(312.172011,0.07735215);(313.035264,0.0036124);(313.164778,0.01364327);(314.043099,0.04305772);(314.166741,0.00067318);(315.048156,0.00627965);(321.210507,0.00229985);(323.168266,0.00250921);(323.189322,0.00080329);(325.033777,0.00056457);(325.184378,0.38013551);(326.187481,0.07266963);(327.015209,0.00801335);(327.179866,0.01042542);(327.937456,0.0004044);(328.021978,0.01063835);(329.029039,0.00327031);(329.066055,0.00396294);(330.037793,0.01949596);(331.041352,0.00149405);(333.061882,0.00267344);(339.20028,0.01733438);(340.203932,0.00178631);(342.037889,1.0);(343.042394,0.23259338);(343.190368,0.00044351);(344.044746,0.03714115);(345.062863,0.01666843);(346.062425,0.00058938);(346.920056,0.00035242);(355.153592,0.00039356);(357.061562,0.91424674);(358.034549,0.01027546);(358.065577,0.19810547);(358.99288,0.00438067);(359.067566,0.0351408);(359.992787,0.00051313);(360.068772,0.00131628);(365.237288,0.00678011);(367.213211,0.02111659);(367.358063,0.01264944);(368.219411,0.00181432);(368.362781,0.00143713);(372.085165,0.02125235);(373.057002,0.05403245);(373.084961,0.00375871);(374.059844,0.010513);(381.230946,0.05457907);(381.373624,0.00518021);(382.234769,0.0110194);(388.079682,0.00385961);(389.178659,0.00046467);(390.023906,0.00044385)
LC-MS/MS	LC-ESI-QFT	Positive	medium	View Spectrum	(50.455463,0.00016676);(50.819113,0.00016495);(51.509552,0.00015946);(51.669101,0.00012304);(51.845256,0.00020463);(51.924275,0.00014414);(52.116096,0.00009642);(52.375497,0.00009834);(52.436092,0.00016336);(52.574133,0.0001582);(53.616398,0.00013122);(54.329509,0.00015685);(54.957785,0.00015667);(54.97838,0.00012914);(55.446068,0.00012304);(56.479341,0.00010276);(57.282733,0.00014718);(57.559427,0.00015804);(57.701184,0.0001374);(58.604775,0.00011283);(59.161804,0.00009166);(59.19312,0.00010236);(59.504177,0.00014696);(59.710393,0.00009901);(61.036483,0.00009584);(61.126406,0.00012608);(61.467612,0.00016049);(61.748256,0.00014365);(62.239617,0.00014164);(62.873258,0.00012287);(63.031466,0.00011632);(63.886158,0.00011222);(63.941825,0.00013656);(64.03729,0.00009594);(64.807452,0.00009666);(65.274066,0.00012875);(66.169803,0.00009885);(66.602975,0.00007686);(67.219471,0.0001788);(68.643777,0.00013336);(69.491384,0.00012936);(69.649906,0.00008631);(71.086358,0.00015772);(71.310194,0.00010191);(72.319902,0.00016077);(72.65668,0.00013472);(72.74891,0.00011369);(73.361221,0.00011345);(73.876677,0.00011799);(74.128581,0.00010013);(74.498729,0.00013372);(75.296247,0.00009967);(76.368508,0.00013873);(76.401084,0.00016816);(76.552038,0.0000941);(77.15352,0.00010516);(77.710728,0.00013675);(77.841121,0.00009514);(78.296987,0.00013549);(78.60524,0.00012478);(78.690979,0.00012043);(78.759301,0.00009336);(78.986404,0.00013123);(79.177027,0.00015707);(80.330093,0.00010458);(80.412475,0.00014109);(81.61516,0.00011937);(82.480944,0.00009879);(84.13018,0.00010802);(84.278381,0.00009594);(84.488567,0.00012774);(84.864702,0.00009133);(85.367333,0.00013695);(86.097929,0.00010307);(86.998762,0.00011549);(87.473919,0.00009435);(88.043124,0.00009783);(88.689566,0.0001049);(89.15642,0.00010725);(90.37782,0.00011386);(91.400967,0.00018788);(91.616361,0.00017651);(92.319939,0.0001726);(92.585334,0.00012369);(93.411333,0.0009359);(95.411659,0.00015659);(95.891786,0.00015525);(96.244217,0.00014799);(96.808282,0.00013264);(99.673748,0.00010923);(100.759985,0.00013936);(101.543683,0.00010119);(107.344653,0.0000909);(107.501158,0.00012833);(109.250773,0.00011267);(111.280036,0.00012992);(111.392651,0.00012048);(111.718522,0.00016045);(112.790011,0.00012602);(115.217472,0.00009428);(117.356365,0.00011362);(119.238588,0.00015684);(123.56956,0.00012778);(123.718744,0.00011383);(124.023522,0.00014743);(124.607698,0.00012446);(125.802333,0.00011051);(125.988892,0.0001549);(127.203486,0.00015519);(130.65991,0.00012043);(130.664691,0.00009542);(132.004032,0.00016265);(132.12372,0.00010323);(132.564522,0.00009124);(132.941227,0.00011219);(133.061655,0.00016223);(135.250676,0.00016434);(136.60797,0.00015911);(139.902439,0.00010446);(140.247926,0.00008946);(141.877466,0.00013181);(144.903732,0.00015863);(146.173643,0.00017919);(146.694048,0.0001395);(147.634274,0.00015747);(149.241677,0.00012765);(149.812346,0.00015312);(155.125766,0.00012752);(155.926889,0.00011144);(156.812936,0.00015425);(158.225776,0.00014446);(158.759278,0.00009867);(158.939763,0.00011645);(161.161794,0.00011648);(165.054631,0.00732528);(165.535222,0.00011008);(166.713619,0.00012621);(167.034084,0.00092026);(168.266338,0.00019223);(168.902516,0.00009303);(169.014032,0.00013657);(169.378834,0.00018866);(169.687989,0.00012285);(170.01226,0.00013448);(172.39342,0.00011491);(173.919095,0.00009228);(175.981921,0.0001244);(178.249134,0.00010212);(179.839197,0.00013497);(181.735848,0.00012988);(188.213175,0.00017653);(189.286723,0.00015784);(190.80149,0.00014948);(195.028664,0.00034054);(195.46933,0.00016857);(197.00835,0.00094944);(199.419354,0.00016109);(202.750522,0.00013512);(203.777494,0.00008754);(204.669127,0.00012551);(211.163399,0.00016999);(212.47446,0.00014907);(212.519094,0.00015409);(214.779787,0.00015181);(214.943141,0.00189971);(214.948953,0.00158269);(214.956145,0.00311243);(214.964189,0.00329021);(214.974279,0.0055019);(214.991453,0.00196848);(218.582997,0.00009342);(222.396691,0.00015257);(223.075829,0.00013772);(224.100047,0.00018719);(226.024701,0.00018192);(227.05507,0.02693848);(228.058521,0.00116903);(238.430142,0.00009795);(242.236585,0.00009997);(243.10565,0.00015981);(244.657933,0.00016393);(261.760728,0.00012704);(262.514601,0.00012318);(273.268154,0.00013102);(275.21924,0.00015842);(275.281597,0.00011793);(277.930453,0.00012593);(283.263746,0.00070092);(283.735496,0.0001768);(284.947331,0.00014985);(292.471766,0.00013489);(292.984224,0.00011109);(293.549953,0.00012367);(297.075621,0.00589275);(298.080666,0.00038585);(300.150006,0.0001164);(306.374109,0.00016944);(306.918076,0.00012165);(308.780738,0.0001142);(310.083462,0.00020647);(311.09029,0.00061922);(312.098887,0.00294218);(313.070143,0.00358731);(313.101939,0.00015921);(314.074502,0.00015964);(314.528945,0.00016526);(315.04777,0.00012895);(315.085349,0.00032502);(325.07043,0.01341287);(326.076353,0.00256226);(327.085999,0.02796997);(328.058951,0.00168577);(328.093681,0.07438862);(328.319528,0.00017468);(329.098092,0.01642139);(330.100987,0.00050753);(331.081081,0.00142775);(333.892169,0.00009881);(337.442013,0.00012112);(339.086186,0.00417264);(340.091735,0.00070591);(341.065191,0.33702573);(341.45758,0.00015399);(342.068602,0.06888394);(343.081399,0.19992929);(344.05255,0.00484751);(344.084618,0.04121358);(345.097344,0.01545887);(346.099965,0.00056578);(352.116617,0.00013863);(355.080914,0.01021257);(356.088662,0.14217049);(356.112427,0.00211406);(357.064536,0.00015781);(357.092445,0.03025936);(358.070063,0.00019261);(358.104693,0.03254368);(359.075893,1.0);(360.079246,0.19958167);(361.081423,0.03360735);(362.084006,0.0025496);(365.062607,0.02608881);(366.066186,0.0034284);(368.4248,0.00024);(371.111179,0.00065972);(373.003867,0.00011632);(373.091344,0.06245665);(373.127866,0.03091331);(373.831837,0.00016667);(374.099057,0.25942176);(374.127945,0.00364819);(375.102571,0.05253427);(375.129133,0.00058804);(376.104679,0.00848802);(380.086801,0.00054165);(381.057525,0.00101393);(384.543196,0.00010644);(388.114377,0.00033072);(389.122607,0.90931668);(390.125995,0.20309843);(391.128324,0.03590086);(392.13076,0.00237387);(392.15588,0.00012757)
LC-MS/MS	LC-ESI-QFT	Negative	high	View Spectrum	(50.616513,0.0005196);(51.934609,0.00058382);(52.402325,0.00068781);(53.001793,0.00067296);(53.598533,0.00057022);(53.677044,0.00077672);(54.821219,0.00052224);(56.480872,0.00055757);(57.033285,0.00305626);(57.136814,0.0005532);(59.012495,0.25137537);(59.238608,0.00083964);(59.382186,0.00056494);(59.586552,0.00078184);(60.015794,0.00172729);(60.72835,0.00057203);(61.604893,0.00049261);(61.986991,0.45092579);(62.191596,0.00051801);(62.287519,0.00062346);(63.961177,0.00253343);(64.126065,0.00066281);(67.607231,0.00072415);(69.857486,0.00064984);(70.153375,0.00067607);(71.012478,0.00668323);(72.747215,0.00051272);(72.991612,0.00074331);(74.989449,0.00252504);(75.350565,0.00066349);(76.586857,0.00088839);(77.834685,0.00052942);(78.951725,0.00056103);(78.984601,0.00304799);(79.956006,0.03156625);(79.989078,0.02137028);(80.963836,0.02218769);(83.012503,0.02362444);(83.048867,0.00853971);(84.518583,0.00052331);(85.028085,0.00075178);(87.00737,0.00072948);(88.697767,0.00077727);(89.023064,0.05541883);(89.041439,0.00528484);(89.924551,0.00059357);(90.196066,0.00076729);(90.757914,0.00071076);(91.017711,0.00070589);(91.020728,0.01276798);(91.511959,0.00055568);(93.000195,0.00073538);(93.329845,0.00073804);(94.746462,0.00071482);(94.979461,0.01889208);(95.048636,0.00095965);(96.958789,0.18172743);(98.954561,0.00342948);(98.963266,0.00074587);(99.007409,0.0006539);(99.018621,0.0008275);(99.924472,0.00434094);(100.432363,0.00061468);(100.932322,0.00366267);(101.02306,0.00057901);(101.54749,0.00060276);(104.214636,0.00064952);(104.603387,0.00059641);(108.995194,0.00063444);(109.028113,0.00069323);(109.308477,0.00066239);(110.974868,0.00073591);(115.019561,0.00390315);(115.715272,0.0006035);(115.919356,0.00575852);(116.927185,0.00084661);(118.4909,0.00060124);(119.048997,0.00943293);(119.88835,0.00053957);(120.315134,0.00084438);(120.321538,0.00063285);(121.02836,0.00149101);(122.974651,0.0052196);(123.007284,0.00150303);(123.044031,0.00073835);(124.986774,0.0099136);(125.095989,0.00071918);(127.227585,0.0007566);(129.054944,0.00065678);(130.942282,0.00074222);(132.598443,0.0008296);(135.007589,0.02034523);(135.403799,0.00079087);(135.978839,0.00158153);(139.002495,0.00918076);(140.220911,0.00059085);(141.015828,0.02062035);(142.943252,0.00388859);(147.879505,0.00076285);(147.986718,0.00054187);(149.008509,0.01305231);(149.014313,0.00071886);(151.002529,0.00136423);(151.974058,0.01232301);(152.981935,0.01376284);(153.018364,0.00099225);(153.055235,0.00059714);(154.0261,0.01702393);(156.056938,0.00179021);(158.495607,0.0005663);(161.023368,0.00513725);(161.05994,0.00085019);(162.515162,0.00063076);(163.00272,0.0015887);(163.039178,0.00130334);(163.076013,0.00080415);(165.84802,0.0005577);(165.908839,0.00073739);(168.005551,0.0087774);(171.101784,0.00375245);(174.829847,0.00071197);(175.002793,0.0093829);(179.069911,0.00076354);(179.969228,0.01138416);(183.011255,0.05079433);(183.029035,0.00461922);(184.001069,0.00214115);(184.019052,0.00502718);(184.356854,0.00084363);(188.578,0.00060737);(189.018533,0.02022706);(190.02621,0.01570308);(194.992821,0.12639789);(195.13805,0.00104843);(195.995776,0.00367783);(201.055125,0.00130107);(202.062942,0.00349955);(202.838961,0.00083397);(203.034519,0.00347206);(205.049931,0.01151305);(207.011757,0.00093426);(207.735619,0.00100054);(208.587166,0.00055356);(210.016666,0.01634162);(215.033695,0.00383914);(215.060958,0.00302507);(215.069267,0.01212375);(215.082232,0.01470381);(215.920711,0.00053001);(216.792853,0.00070556);(220.14664,0.0006153);(221.154437,0.00746351);(223.027845,0.03038567);(223.038499,0.00063275);(224.028094,0.00201911);(225.007345,0.00425863);(227.20115,0.00089719);(228.042367,0.00439604);(234.987523,0.00062279);(236.105681,0.00201565);(243.029618,0.00476172);(246.712715,0.00068461);(247.294143,0.00065813);(253.569707,0.00072319);(255.23281,0.02150524);(256.037664,0.01106174);(256.236437,0.00153403);(259.023944,0.00071863);(265.148163,0.00072465);(271.024943,0.07823656);(271.060999,0.00849889);(272.028667,0.00919965);(279.163844,0.0007681);(279.336351,0.00056947);(281.248479,0.00484223);(282.99443,0.00158211);(283.26417,0.16709697);(283.996826,0.00255257);(284.035849,0.00069839);(284.26775,0.03417305);(285.040446,0.00413841);(286.048325,0.01810197);(289.035943,0.00080943);(293.179405,0.01335203);(297.153004,0.07940357);(297.86569,0.00093239);(298.15655,0.01343595);(299.019573,0.14477454);(300.023233,0.02379582);(301.026501,0.00087414);(307.194497,0.00425844);(308.309727,0.00063635);(309.154581,0.00097053);(309.174103,0.00750559);(311.168839,0.30044029);(312.172019,0.05538084);(313.035744,0.00323888);(313.164595,0.00325219);(314.043276,0.14806065);(315.014947,0.00873082);(315.047206,0.02441659);(323.16821,0.00192979);(323.188759,0.00099428);(325.184411,0.30250323);(326.187588,0.06129303);(327.014889,0.03343815);(327.180183,0.00351876);(328.021848,0.02297811);(329.029842,0.00412493);(330.037885,0.03788493);(331.041888,0.00258586);(332.920241,0.00072791);(339.199693,0.01296378);(342.038023,1.0);(343.041644,0.20547321);(344.044485,0.0325385);(345.044303,0.00078872);(345.065225,0.0006613);(345.936386,0.00070941);(357.022949,0.00078298);(357.061793,0.11551806);(358.033261,0.01066448);(358.065253,0.02285819);(358.993638,0.00094835);(361.217633,0.00059828);(367.213851,0.00098999);(373.056304,0.00706282);(381.231605,0.01805112);(388.88942,0.00078825)
LC-MS/MS	LC-ESI-QFT	Negative	high	View Spectrum	(50.502233,0.00137385);(51.675373,0.00106817);(55.111401,0.00093009);(55.753729,0.00099793);(55.822216,0.00085176);(56.612439,0.00109189);(57.033244,0.00569686);(57.181125,0.00087718);(57.195955,0.00094851);(59.003191,0.00090077);(59.012492,0.40272154);(60.015834,0.00508995);(60.167197,0.00109233);(61.452836,0.00097125);(61.986992,0.78318357);(62.553724,0.00106022);(63.961141,0.00397841);(63.994006,0.00203021);(64.395871,0.00113436);(64.490679,0.00096852);(64.947192,0.00114135);(65.001882,0.00404565);(65.013168,0.00255089);(65.54623,0.00108554);(65.967576,0.00087058);(65.997199,0.00111943);(66.966313,0.00116676);(67.667684,0.00088221);(67.674833,0.00099962);(68.996863,0.00903191);(69.8342,0.00122772);(71.012488,0.00725134);(71.048875,0.0013914);(72.075552,0.00100858);(72.39137,0.0012944);(72.991806,0.00131509);(73.028262,0.00136808);(73.912084,0.00118711);(74.989441,0.04009692);(75.070733,0.00104555);(75.896764,0.00130441);(77.704833,0.00111252);(78.957757,0.00279641);(79.956024,0.1717494);(79.989048,0.35858852);(80.963899,0.04107887);(80.99249,0.00320915);(81.033326,0.00695804);(81.414492,0.00111562);(81.68734,0.00117671);(81.951814,0.00129153);(82.908648,0.00117774);(83.012538,0.08927625);(83.048793,0.00644492);(83.376846,0.00146715);(83.75701,0.00108417);(83.969341,0.00134795);(87.007642,0.00100931);(89.023115,0.05059173);(91.017641,0.02760462);(91.020665,0.00495764);(91.548599,0.00144982);(92.821687,0.00113678);(92.999997,0.01339706);(93.603832,0.00088146);(94.78058,0.00126058);(94.817872,0.00122906);(94.979547,0.03058534);(95.012469,0.00452559);(95.951011,0.01300569);(96.958787,0.46594777);(96.991793,0.00313442);(98.954585,0.01467311);(99.007378,0.00360594);(99.018352,0.00110909);(99.307334,0.00113888);(99.924519,0.02657391);(100.221662,0.00114748);(100.932388,0.00934754);(102.864437,0.00143252);(103.807694,0.00112877);(107.2677,0.00130921);(110.556912,0.00101173);(115.019618,0.0041343);(115.919554,0.0177367);(116.927106,0.00397273);(117.033436,0.00276798);(117.721932,0.00107134);(118.737368,0.00108757);(119.049043,0.03695944);(119.199914,0.00114708);(119.973602,0.0009551);(120.257751,0.00099636);(120.991451,0.00139033);(122.974682,0.00299917);(123.007575,0.00666431);(123.979066,0.0282676);(124.986822,0.06190132);(126.841057,0.00092067);(131.012663,0.00432686);(132.020641,0.01449427);(132.657529,0.00136836);(132.980813,0.00145251);(133.065189,0.00098512);(133.216979,0.00116539);(134.671403,0.00104909);(135.007688,0.01381103);(135.043487,0.00127701);(135.979354,0.00786891);(139.002569,0.00342241);(139.570451,0.00101774);(139.952152,0.00095042);(142.335073,0.00098039);(143.048944,0.00415496);(145.028599,0.00170642);(147.007642,0.01065353);(147.043953,0.04064023);(148.047342,0.00131974);(148.986996,0.05989572);(149.008538,0.0234892);(150.987959,0.00102456);(151.00303,0.00136151);(151.775107,0.00092538);(151.974081,0.11157866);(152.98204,0.03131982);(153.040376,0.00124711);(154.87494,0.00111083);(154.997474,0.001131);(159.044204,0.03201701);(160.01489,0.00098989);(161.023522,0.02168409);(161.05995,0.0038947);(167.590955,0.00085795);(168.005767,0.0028434);(168.977302,0.00642697);(170.003272,0.02663654);(170.792671,0.00104128);(170.947428,0.00080924);(171.04434,0.00673016);(171.56137,0.00117835);(172.015629,0.00761208);(173.023421,0.00130758);(174.32966,0.00099607);(175.002868,0.02141554);(175.038847,0.00124366);(175.488466,0.00119082);(179.969136,0.18252001);(180.972504,0.00448939);(182.340991,0.00098055);(183.011305,1.0);(183.053891,0.00144579);(184.018215,0.06665877);(185.007113,0.04155755);(185.023228,0.00909285);(186.031849,0.00133317);(187.039292,0.028564);(189.018556,0.02228563);(190.682714,0.00119869);(194.992809,0.09727827);(195.044407,0.00278338);(195.996382,0.00307831);(197.027285,0.04461405);(197.515866,0.00120921);(199.039119,0.03080142);(200.010687,0.07114773);(201.017988,0.00232799);(201.055019,0.04800833);(202.063228,0.0807927);(203.03439,0.00999271);(203.066405,0.00333674);(204.823067,0.00117484);(205.050218,0.00093592);(208.945501,0.00121205);(208.97588,0.01675945);(211.041179,0.00154939);(212.011165,0.00761556);(212.934391,0.0010711);(213.018929,0.02091624);(213.682142,0.00142042);(214.025435,0.00100207);(215.034441,0.2134244);(216.008016,0.00387664);(216.03794,0.02401323);(218.496995,0.00127049);(220.806535,0.00150122);(220.821724,0.00256614);(220.831953,0.00671677);(220.851291,0.00308385);(221.153037,0.00327455);(223.027667,0.01792963);(225.058607,0.00831079);(227.034604,0.01386758);(228.006021,0.03808011);(228.041514,0.00387842);(229.013625,0.00429618);(229.049951,0.00542676);(231.029398,0.00355221);(231.798818,0.00144389);(239.074445,0.01324773);(240.005896,0.00463521);(241.013595,0.0067174);(241.069533,0.00145918);(243.029409,0.04660792);(244.001804,0.00252977);(248.04598,0.00101667);(253.090302,0.00126409);(255.030076,0.00162407);(255.523601,0.00123666);(255.539509,0.0013881);(256.001259,0.22278952);(257.005218,0.03382779);(259.024266,0.00263764);(266.96263,0.00099414);(268.001314,0.03583374);(269.008126,0.01191901);(270.016982,0.01268841);(271.02495,0.46406436);(272.028452,0.07680841);(273.030686,0.00298706);(281.121864,0.00108458);(283.996293,0.09140935);(285.001225,0.01391295);(285.039401,0.00588417);(286.048401,0.0099374);(287.3154,0.00122434);(288.089852,0.0015218);(289.054203,0.01034219);(295.114576,0.00108745);(297.15303,0.02134375);(298.010589,0.00164026);(299.019706,0.37825268);(299.99256,0.00164985);(300.023359,0.06447456);(301.026813,0.00308461);(302.043975,0.00130106);(303.441565,0.00161058);(308.949739,0.0009577);(311.168961,0.09492789);(312.172281,0.00973623);(313.000322,0.0015186);(313.035158,0.01039315);(313.165155,0.00133671);(314.043205,0.08845926);(315.014958,0.02160169);(315.046816,0.00610707);(316.017719,0.00152302);(316.850652,0.00104896);(325.184376,0.1045465);(326.187297,0.01848424);(327.014665,0.01537879);(342.038074,0.08504674);(343.041614,0.01285447);(348.252055,0.00108421);(371.987352,0.00110851)
LC-MS/MS	LC-ESI-QFT	Positive	high	View Spectrum	(50.302931,0.00018017);(50.359031,0.00018869);(50.49683,0.00017459);(50.80036,0.0002142);(50.894211,0.00017702);(50.932629,0.00014729);(51.161802,0.00020414);(51.469481,0.0001283);(51.536414,0.00016686);(51.540341,0.00019333);(51.754765,0.00010382);(51.868581,0.00013537);(51.883936,0.00012491);(52.524726,0.00020696);(53.737026,0.00013972);(54.331266,0.00011645);(54.441036,0.00010219);(54.828489,0.00021904);(55.053596,0.00020166);(55.577012,0.00019081);(55.735987,0.00016738);(55.776054,0.00018757);(55.962993,0.00013323);(56.824369,0.00013113);(57.11498,0.00017536);(57.991753,0.00017906);(58.042528,0.00019513);(58.159461,0.00011215);(58.180241,0.00017972);(58.342377,0.00020425);(58.80039,0.00020257);(59.20066,0.00016375);(60.993246,0.00013813);(61.243808,0.00022749);(61.435991,0.00017816);(61.931807,0.00014073);(62.17247,0.00017474);(62.483669,0.00021189);(62.983682,0.00021831);(63.428591,0.00017815);(63.474982,0.00013295);(63.776653,0.00016538);(64.033936,0.00021068);(64.076827,0.00013495);(64.113304,0.00023583);(64.347135,0.00013765);(64.782151,0.00027111);(65.378707,0.00013835);(65.783647,0.00019695);(66.967427,0.0002373);(67.591833,0.00017682);(68.214678,0.00023506);(68.328342,0.00023215);(69.369857,0.00024017);(69.381669,0.0002191);(70.259426,0.00025164);(70.288459,0.00015567);(70.757318,0.00015701);(70.949101,0.00012967);(72.270671,0.00011607);(74.541129,0.00013028);(75.122316,0.00010352);(75.775625,0.00019461);(77.750781,0.00020556);(77.83794,0.00024507);(77.87701,0.00023095);(78.444165,0.0001361);(78.49129,0.00014156);(79.565151,0.00020878);(80.497473,0.00015209);(81.276159,0.00021501);(81.553302,0.00022636);(82.237191,0.00022863);(82.919995,0.00012782);(83.136843,0.0002141);(84.603334,0.00019333);(86.033163,0.00020292);(86.061866,0.00018071);(87.972345,0.00023524);(88.171192,0.00023245);(88.823611,0.00025651);(89.147463,0.00018002);(90.634907,0.00018013);(93.79397,0.0001287);(93.798743,0.00021821);(94.111897,0.00015324);(94.816103,0.00010496);(95.693665,0.00019878);(95.843001,0.00020644);(96.26661,0.00017183);(96.9199,0.00015284);(97.990498,0.00019334);(100.469811,0.00012256);(101.122961,0.00025199);(101.899306,0.00021332);(102.075711,0.00024555);(103.000262,0.0002326);(103.342416,0.00021857);(104.096556,0.00013144);(105.210668,0.00018525);(106.052053,0.00016344);(106.412728,0.00018486);(106.952469,0.00019974);(108.224829,0.00015866);(108.27531,0.0001336);(109.166771,0.00014592);(109.19016,0.00018417);(110.517898,0.0001334);(112.0216,0.00025849);(112.525693,0.00021421);(113.942377,0.0001168);(114.431099,0.00017509);(118.184611,0.0001957);(118.917835,0.00022704);(120.301418,0.00013236);(121.05171,0.0001296);(121.593452,0.00020952);(123.32877,0.00014975);(125.964363,0.00016939);(126.030749,0.00021104);(126.366069,0.00022212);(128.933158,0.00019018);(129.630547,0.00027128);(131.153935,0.00015016);(133.064777,0.00023978);(133.288416,0.00014181);(135.043243,0.00020456);(136.824247,0.00014748);(141.279906,0.00020557);(142.103661,0.0002091);(143.364909,0.00015687);(143.369567,0.00017023);(146.19801,0.00024795);(148.051956,0.00035345);(149.968426,0.0002676);(152.548434,0.00017839);(152.693774,0.00016051);(153.09489,0.00017417);(155.07596,0.00022458);(155.388575,0.00020839);(156.399262,0.00022083);(157.69506,0.00014926);(158.326057,0.00022371);(162.067467,0.00089103);(163.075281,0.01887943);(164.078685,0.00027133);(165.054663,0.01245618);(165.062132,0.00023889);(165.544188,0.00015521);(165.85031,0.00024731);(166.026183,0.00049461);(167.033939,0.00799267);(169.013093,0.00710805);(170.686582,0.00014592);(171.039025,0.00013573);(172.990796,0.0001599);(174.833929,0.00017115);(181.742493,0.00018512);(181.994004,0.00014826);(183.029384,0.00026483);(184.036577,0.00046947);(185.525936,0.00021569);(186.068554,0.00021944);(187.983526,0.0001987);(188.599023,0.00012863);(192.939171,0.00022261);(197.008096,0.02863111);(198.000725,0.0002325);(198.011282,0.00078117);(200.128236,0.00014274);(201.455652,0.00015428);(202.464223,0.00020917);(203.051467,0.0002715);(204.880074,0.00020314);(206.072222,0.00016998);(207.066915,0.00012577);(209.654487,0.00021829);(211.02372,0.00254498);(212.032536,0.00019058);(214.060744,0.00021317);(214.945187,0.00121888);(214.963902,0.00623695);(214.979147,0.0032838);(214.988115,0.00172253);(215.01865,0.01340777);(220.210775,0.00019209);(224.616587,0.000228);(225.763474,0.00014534);(226.712129,0.00021485);(227.054834,0.02174071);(227.200266,0.00014573);(228.057988,0.00071795);(229.033532,0.0001938);(230.524445,0.00014437);(232.528936,0.00016891);(238.534728,0.00023793);(240.483572,0.00013556);(244.073056,0.0004963);(244.826493,0.00020874);(250.910314,0.00016142);(259.490413,0.00018265);(260.740087,0.00023619);(260.995403,0.00024846);(262.825544,0.00014661);(265.901912,0.00018576);(269.080267,0.00020103);(271.059899,0.00043442);(271.744023,0.00022532);(276.878341,0.00024661);(278.59183,0.00015404);(279.490024,0.00014746);(281.186131,0.00019592);(283.059245,0.0008017);(285.075367,0.00295627);(287.00892,0.00015462);(297.075639,0.01410534);(298.045915,0.00017963);(298.079487,0.00157551);(299.052352,0.0002387);(300.062441,0.00398653);(300.098151,0.00085666);(304.913482,0.00019211);(310.377492,0.00015074);(311.089899,0.00092366);(312.061416,0.00031076);(313.070279,0.01644359);(314.07544,0.00108067);(314.533482,0.00022916);(315.049821,0.00180665);(315.085962,0.00404629);(316.057337,0.01645236);(316.090525,0.00026755);(316.573283,0.00012572);(317.061059,0.00091078);(321.269843,0.0001236);(325.07046,0.00749441);(326.041544,0.00826193);(326.076802,0.00178564);(327.047678,0.00023433);(327.086104,0.03042387);(327.262944,0.0001353);(328.057404,0.00967752);(328.093539,0.05022951);(329.063948,0.00283622);(329.097454,0.00817971);(330.072522,0.00127576);(330.099708,0.00019751);(330.910256,0.00017083);(331.080964,0.02925531);(332.084378,0.00372757);(335.078779,0.00025464);(335.160087,0.00016261);(339.08579,0.00549945);(339.483096,0.00016434);(340.056586,0.00016772);(341.065431,0.35741959);(341.545651,0.00019181);(342.068851,0.07001792);(342.953581,0.00013487);(342.976607,0.00013282);(343.044202,0.00991901);(343.081256,0.12555351);(343.714932,0.00016417);(344.052266,0.03396618);(344.085061,0.02473671);(345.056452,0.00404106);(345.096282,0.01624545);(345.866103,0.00016313);(346.100532,0.00114947);(355.080694,0.01518319);(356.088386,0.02823795);(357.093072,0.00527804);(358.06833,0.00310718);(359.075807,1.0);(360.079227,0.19167152);(361.081483,0.03503173);(362.083449,0.00149849);(364.24083,0.00020127);(365.062902,0.00458108);(366.063961,0.0003313);(373.091821,0.06639414);(373.120094,0.00028291);(373.304562,0.00022047);(374.098316,0.03856547);(375.10176,0.00459802);(389.122871,0.04996899);(390.126204,0.01032938);(393.917958,0.00014791)
LC-MS/MS	LC-ESI-QFT	Positive	high	View Spectrum	(50.390336,0.00095541);(50.873186,0.00058786);(50.926223,0.00101782);(51.337468,0.00048945);(51.418583,0.00091648);(51.602375,0.00056473);(51.681245,0.00051503);(51.728752,0.00077411);(51.811379,0.00089099);(52.303425,0.00086107);(52.403157,0.00077797);(52.637454,0.00086259);(52.691495,0.00062856);(52.764798,0.00087237);(52.802521,0.00056063);(52.856986,0.0004922);(53.003017,0.00347402);(53.033212,0.0005099);(53.039252,0.00058766);(53.068629,0.00063239);(53.511023,0.00063144);(54.851952,0.00055169);(55.01865,0.06587889);(55.232251,0.00065772);(55.267737,0.0006946);(55.6247,0.00065226);(56.177151,0.0008493);(56.978581,0.00058686);(57.260531,0.00091473);(57.449295,0.00084946);(57.82826,0.00072522);(58.286219,0.00062461);(58.923569,0.00085034);(59.83452,0.00079778);(59.942292,0.00082027);(60.268008,0.00081234);(60.429114,0.00059014);(62.057588,0.00046111);(62.620748,0.00076968);(62.884305,0.00061366);(63.101065,0.00068763);(63.192712,0.0007156);(63.677057,0.00048225);(63.793069,0.00073027);(63.82563,0.00059118);(64.230785,0.000771);(64.659496,0.00097714);(64.666767,0.00076213);(64.937611,0.00068527);(65.323978,0.00084537);(65.554729,0.00087894);(66.021846,0.00049603);(66.029227,0.00059083);(66.461402,0.00041642);(67.195242,0.00061903);(67.432859,0.00075447);(67.435053,0.00095192);(67.52091,0.00052062);(67.614872,0.00085907);(68.155754,0.00042946);(68.997881,0.02308942);(69.03421,0.00504166);(69.803673,0.00048017);(69.897181,0.00055301);(70.073602,0.00044425);(70.831352,0.00079003);(71.013564,0.00077505);(71.045407,0.00073901);(72.666344,0.00082136);(72.794427,0.00097033);(73.000117,0.00083599);(73.966712,0.00070906);(74.068528,0.00061853);(74.168095,0.00075387);(74.31605,0.00065082);(74.953082,0.00071311);(75.135664,0.00047722);(75.358507,0.00075955);(76.346956,0.00082799);(76.698314,0.00077351);(76.716718,0.00087686);(76.77802,0.00079934);(77.687988,0.00050808);(77.795765,0.00072006);(77.809451,0.00072465);(77.958435,0.00047042);(78.133197,0.0007674);(79.054854,0.00522303);(79.791162,0.00073466);(79.894179,0.00054574);(80.122146,0.00081735);(80.464003,0.00043474);(80.48483,0.00063886);(81.960849,0.00093693);(82.944001,0.00084095);(83.013365,0.04864056);(83.368261,0.00064345);(83.581978,0.00082716);(83.636197,0.00043167);(83.714528,0.0005627);(84.627229,0.00088136);(85.029005,0.0940715);(85.590492,0.0005493);(86.478354,0.00066606);(87.834778,0.00079612);(88.939372,0.00090444);(89.201536,0.00050359);(91.054712,0.00846384);(91.409823,0.00083929);(91.416896,0.00079386);(91.741286,0.00082017);(92.028715,0.0006315);(92.335253,0.00056409);(92.584463,0.00070664);(92.718949,0.00076293);(94.727367,0.00064378);(95.876417,0.00058202);(96.096935,0.00061988);(97.617599,0.00080104);(97.637425,0.00054267);(98.477628,0.00049612);(98.532186,0.00084851);(99.00765,0.00059222);(99.044628,0.00223854);(99.43191,0.00101562);(99.44997,0.00072669);(100.122021,0.00052686);(100.927144,0.00066448);(101.920031,0.00094698);(102.265593,0.00074883);(103.05471,0.00426767);(103.142137,0.00060022);(103.251403,0.00052293);(103.916827,0.00059058);(104.799169,0.00086436);(105.045518,0.00054344);(105.070247,0.00112487);(105.86666,0.00051425);(107.110912,0.00065374);(108.39358,0.00066054);(108.480286,0.00086449);(109.251935,0.00056287);(109.615325,0.000494);(109.890425,0.00082446);(110.036162,0.00118197);(111.207276,0.00079162);(111.806518,0.00091906);(113.023666,0.21791853);(114.451561,0.00057037);(114.584434,0.00052592);(115.317046,0.00064391);(115.774288,0.00068328);(117.201563,0.00100255);(119.049431,0.00567864);(121.028278,0.00062169);(121.346853,0.00052023);(123.008027,0.01260733);(125.060316,0.00043633);(126.611691,0.00055076);(127.039169,0.03111396);(127.827363,0.00058531);(129.088985,0.00059156);(129.403886,0.0008769);(129.446521,0.00042993);(131.049193,0.00193473);(132.056985,0.01003611);(133.028727,0.00091811);(133.064851,0.02695067);(133.686744,0.0005486);(135.044108,0.0378615);(135.45957,0.00045436);(135.7291,0.00100335);(136.434187,0.00094024);(137.023445,0.01104756);(138.031267,0.00639669);(138.602146,0.00061475);(139.002571,0.00820379);(141.018168,0.01493246);(144.572501,0.00066578);(146.591324,0.00073299);(146.749192,0.00077213);(147.044089,0.05347984);(148.051919,0.17478377);(149.023352,0.00245747);(149.054669,0.00136731);(149.209472,0.00064596);(149.79865,0.00072553);(151.00266,0.02321939);(152.011445,0.00060827);(152.297616,0.00080983);(152.860327,0.00081249);(153.018404,0.00440695);(153.028694,0.00062902);(154.202663,0.00055787);(154.655653,0.00051408);(155.033848,0.00064562);(155.07034,0.00947534);(155.442605,0.00082486);(157.566974,0.00084296);(158.351897,0.00068285);(160.840595,0.00102435);(161.059778,0.01857748);(162.067512,0.05724309);(163.075395,0.45440753);(164.078674,0.0390628);(165.018454,0.00730696);(165.054647,0.28924335);(165.821853,0.00080074);(166.026112,0.002632);(166.058041,0.02003246);(166.274068,0.00068132);(166.997579,0.00400442);(167.020934,0.00076667);(167.033963,0.04378343);(168.005291,0.00815568);(168.672892,0.00068877);(169.013128,1.0);(169.064166,0.00098341);(170.016365,0.07250229);(171.017528,0.00243862);(171.042779,0.00060102);(172.633029,0.00082731);(173.060078,0.0005507);(173.908197,0.00094998);(174.783932,0.00072103);(175.370525,0.00060296);(176.083088,0.0181934);(177.922769,0.00044378);(178.996571,0.00088142);(179.120731,0.00099355);(181.013246,0.00077959);(183.028823,0.13578675);(183.282323,0.00091452);(183.547407,0.00094843);(185.008496,0.00161975);(185.501563,0.00046057);(186.015792,0.01112522);(186.067665,0.0031783);(186.871844,0.00111177);(187.023854,0.00194941);(189.054599,0.03932807);(189.873666,0.00081768);(190.746307,0.00078646);(191.070417,0.00297896);(192.571,0.00051502);(193.012997,0.00342545);(194.591528,0.00065484);(195.028784,0.00704321);(197.008048,0.77699033);(197.05951,0.00075858);(198.01136,0.06277148);(198.067662,0.00233374);(199.012756,0.00299511);(201.054662,0.01334234);(204.078134,0.03976836);(205.868671,0.00092113);(206.057757,0.00166493);(206.47158,0.00088392);(211.023784,0.05743557);(212.03186,0.00507613);(213.054299,0.00162509);(213.636332,0.00055629);(214.526783,0.00099992);(215.018658,0.449654);(215.06903,0.00078587);(216.022258,0.03199277);(217.049539,0.00272082);(217.085754,0.00146181);(220.62659,0.00167886);(220.640999,0.00503914);(220.652771,0.00285187);(220.664412,0.00463188);(220.677287,0.00144907);(220.688837,0.0025212);(226.062395,0.00169856);(226.364268,0.00095087);(227.054937,0.00398916);(227.069914,0.00462155);(228.042145,0.00487908);(228.139341,0.00090957);(229.034911,0.01114184);(229.04943,0.05959305);(229.08589,0.00048711);(230.04164,0.00316076);(231.0652,0.01827578);(232.072897,0.02843007);(236.009688,0.0008366);(241.049726,0.00456545);(242.057222,0.01484779);(242.305999,0.00069991);(242.772595,0.00054998);(243.064815,0.01587059);(244.073024,0.09387062);(245.044511,0.00387867);(245.078667,0.00410302);(247.060305,0.00197788);(247.095784,0.00519244);(251.453648,0.00079059);(254.057189,0.03746535);(255.064838,0.0014741);(257.043912,0.00141802);(257.079824,0.00150389);(257.748094,0.00086247);(258.051213,0.00062439);(259.059761,0.00825538);(259.835646,0.00098922);(260.067783,0.06231359);(267.06541,0.00095879);(269.636019,0.00078723);(270.051799,0.00308315);(271.059756,0.04384793);(272.066084,0.0063276);(272.806481,0.00047861);(273.499301,0.00093296);(277.890848,0.00086929);(277.935329,0.00053872);(282.052047,0.00492426);(282.069533,0.00061999);(283.059763,0.02850153);(284.06667,0.00391241);(285.039282,0.00779176);(285.075506,0.04269441);(285.16,0.00059083);(286.047007,0.01071312);(287.054723,0.00115349);(288.062659,0.02191466);(288.140226,0.00088221);(293.823963,0.00061903);(295.309721,0.00055365);(297.03927,0.02681234);(297.075198,0.00356722);(298.046821,0.05259841);(298.867704,0.00072577);(299.054172,0.03591075);(300.062259,0.03033454);(300.250434,0.00091848);(301.034336,0.00379883);(301.070062,0.00427523);(301.190572,0.00112937);(301.812353,0.00057943);(306.498714,0.00052337);(311.054876,0.02013713);(312.061851,0.01695357);(313.033627,0.00196941);(313.070103,0.07939639);(314.041547,0.014691);(314.074275,0.00793944);(315.049726,0.12108825);(315.086391,0.00185424);(315.264475,0.00063273);(316.057492,0.28267218);(316.090315,0.00059058);(317.060286,0.04470512);(325.033935,0.05430542);(326.041393,0.06834278);(327.047589,0.01182239);(327.08578,0.01240632);(328.057258,0.00587864);(328.094443,0.00067556);(329.028816,0.02830124);(329.064821,0.01159024);(330.035964,0.00671203);(330.072779,0.03674772);(331.081024,0.10728354);(332.084457,0.01161583);(339.049272,0.00692309);(339.086394,0.00093562);(341.065148,0.27269304);(341.343415,0.00083408);(342.068753,0.05336777);(343.044612,0.33264203);(343.080798,0.01916219);(344.050872,0.12724853);(344.476646,0.00101561);(345.053918,0.00978138);(346.9504,0.00053688);(349.363316,0.00098479);(357.060795,0.00173161);(358.066225,0.00214495);(358.920313,0.00057884);(359.075856,0.33827703);(360.079236,0.07061837);(361.081073,0.00222262);(373.091854,0.00855329);(380.792559,0.00084019);(381.072879,0.000571);(386.060946,0.00077946);(391.744681,0.00101262)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(57.03403978,0.115033654);(59.04968984,0.0075778546);(81.03403978,0.0069243506);(83.04968984,0.0028667465);(87.04460446,0.0012526587);(113.0602545,0.148251688);(133.0653399,0.0010917685);(163.0759046,0.1979025477);(197.0449984,0.0019548277);(211.0242629,0.001252566);(227.0555631,0.6877761424);(261.039913,0.0007431398);(273.0762985,0.0012687161);(277.0712131,0.1381418109);(301.0712131,0.0020270878);(301.0712131,0.0462725865);(303.0868632,0.1054190078);(315.0868632,0.006629862);(317.0661278,0.0014589229);(317.0661278,0.0014502968);(329.1025133,0.0066481145);(329.1025133,0.0029740227);(331.0817778,0.332878593);(333.0974279,0.3693053657);(343.0817778,0.0837511299);(343.0817778,0.1258648287);(347.0766924,0.0033265139);(359.1130779,2.834555784);(363.1079926,0.2987539119);(373.0923425,0.9411377346);(389.1236426,93.52550777)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(51.0234751,0.0135036982);(57.03403978,0.3265081364);(59.04968984,0.2045242556);(81.03403978,0.0189758037);(113.0602545,0.1114955266);(133.0653399,0.0094430312);(163.0759046,0.4209494599);(197.0449984,0.0109928768);(211.0242629,0.0057938516);(227.0555631,1.198762367);(261.039913,0.0084701805);(273.0762985,0.022814079);(277.0712131,0.5641821249);(287.0555631,0.0081952418);(301.0712131,0.0148661137);(301.0712131,0.248346934);(303.0868632,0.7755933653);(315.0868632,0.0169974078);(317.0661278,0.0089815982);(317.0661278,0.0055306936);(329.1025133,0.0563689081);(329.1025133,0.0393269486);(331.0817778,1.338351625);(333.0974279,0.7651726645);(343.0817778,0.3948840955);(343.0817778,0.600468885);(347.0766924,0.0078824352);(359.1130779,5.714984847);(363.1079926,0.5566765363);(373.0923425,2.43790115);(389.1236426,84.09305516)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(51.0234751,0.9646499694);(77.03912516,0.820051311);(81.03403978,1.115610302);(113.0602545,0.9401434736);(133.0653399,1.805093718);(159.0657338,2.044641272);(163.0759046,4.537625954);(197.0449984,2.810717179);(207.0657338,1.685646222);(211.0242629,4.089426876);(217.0500838,1.10217248);(227.0555631,6.23033004);(231.0657338,1.848057865);(245.0449984,0.925479518);(247.0606485,0.8179374175);(261.039913,0.8964393985);(273.0762985,4.901575409);(277.0712131,2.293423633);(287.0555631,1.216777126);(301.0712131,3.157000974);(303.0868632,6.500756264);(317.0661278,1.148501088);(317.0661278,0.8845324126);(331.0817778,1.469328837);(333.0974279,3.084690743);(343.0817778,9.593945542);(343.0817778,16.01843603);(347.0766924,1.956325106);(359.1130779,7.182838299);(373.0923425,6.158559767);(389.1236426,1.799285777)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(25.00782503,0.0003555203);(41.00273965,0.0006366843);(55.01838972,0.1187224838);(57.03403978,0.0303553611);(79.01838972,0.0003791987);(85.0289544,0.0041915954);(111.0446045,0.0557254101);(131.0496898,0.0004407089);(135.0446045,0.0008104084);(161.0602545,0.2622776419);(209.0086129,0.0016471103);(225.039913,0.6263157377);(229.0500838,0.003162347);(245.0449984,0.0003227488);(271.0606485,0.0049697031);(275.0555631,0.0071310904);(285.039913,0.0040201657);(299.0555631,0.0029265653);(299.0555631,0.0004260554);(301.0712131,0.4697171117);(313.0712131,0.000581338);(315.0504777,0.0030107464);(327.0868632,0.0089903707);(329.0661278,0.0147710786);(331.0817778,0.1287996343);(341.0661278,0.1142038037);(341.0661278,0.2129721683);(357.0974279,2.115863681);(361.0923425,0.6460561192);(371.0766924,1.907399181);(387.1079926,93.25281823)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(31.01838972,0.0863705707);(41.00273965,0.0585329672);(55.01838972,0.2351448188);(57.03403978,0.2411676196);(85.0289544,0.092586688);(111.0446045,0.4318489963);(161.0602545,0.4156010846);(209.0086129,0.0489634442);(225.039913,1.042691324);(243.0293483,0.5320166274);(245.0449984,0.2738881785);(271.0606485,0.2606579246);(275.0555631,0.2227177);(285.039913,0.2280208428);(299.0555631,0.1367547784);(299.0555631,1.189947834);(301.0712131,3.853942641);(301.0712131,0.2387034753);(313.0348276,0.5688040208);(313.0348276,0.5700529326);(313.0712131,0.0414687311);(315.0504777,1.418167121);(327.0868632,0.1220290388);(329.0661278,11.15365279);(331.0817778,5.802018322);(341.0661278,2.587397064);(341.0661278,4.280643245);(357.0974279,6.401362168);(361.0923425,1.016885067);(371.0766924,13.87149933);(387.1079926,42.57646266)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,2.262456703);(55.01838972,4.173363741);(95.01330434,2.995220229);(105.0340398,0.623309716);(111.0446045,0.4857761603);(161.0602545,1.140661683);(189.0187836,1.293803596);(205.0500838,0.9828192761);(209.0086129,1.448510746);(215.0344337,3.018981134);(225.039913,1.222607945);(229.0500838,1.341455053);(233.0813839,1.875809904);(243.0293483,7.406166913);(245.0449984,14.03222545);(259.0242629,0.513684705);(259.0606485,1.440841491);(271.0606485,7.504892176);(275.0555631,1.662503837);(285.039913,6.321526833);(299.0555631,1.568746472);(301.0712131,6.217002249);(313.0348276,0.9814346806);(313.0348276,1.279106588);(315.0504777,11.28815968);(329.0661278,0.9855539417);(331.0817778,1.331051283);(341.0661278,4.419033086);(341.0661278,6.232057042);(357.0974279,1.207397045);(371.0766924,2.743840644)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(372.08506,5.0);(387.10853,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(225.04045,10.0);(344.09014,69.0);(372.08506,55.0);(387.10853,100.0)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(389.12309,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(346.1047,1.0);(374.09961,11.0);(389.12309,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(77.03857,5.0);(91.05422,8.0);(137.02332,10.0);(150.03114,16.0);(151.03897,22.0);(153.091,4.0);(163.07535,14.0);(273.07574,17.0);(301.10705,9.0);(315.08631,85.0);(328.09413,41.0);(346.1047,100.0);(373.09179,47.0);(374.09961,35.0);(389.12309,15.0)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Nobiletin		5'-Demethylnobiletin	rat	urine	host-gut microbiota co-metabolite	No data	No data	<1%	C₂₀H₂₀O₈	388.115817604		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for 5'-Demethylnobiletin