precursor

Showing entry for Myricetin 3-O-galactoside

Identification

PhytoHub ID
PHUB000696
Name
Myricetin 3-O-galactoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
480.378
Monoisotopic Mass
480.090390704
Chemical Formula
C21H20O13
IUPAC Name
5,7-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one
InChI Key
FOHXFLPXBUAOJM-MGMURXEASA-N
InChI Identifier
InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15+,17+,18-,21+/m1/s1
SMILES
OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.31e+00 g/l
LogS (ALOGPS)
-2.32
LogP (ALOGPS)
0.49
Hydrogen Acceptors
13
Hydrogen Donors
9
Rotatable Bond Count
4
Polar Surface Area
226.82999999999998
Refractivity
111.2564
Polarizability
44.35459433060508
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6483953952505526
pKa (strongest acidic)
6.367302414620619
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavonols

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Flavonoid glycosides
Direct Parent Name
Flavonoid-3-O-glycosides
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Benzene and substituted derivatives", "Chromones", "Flavones", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Pyranones and derivatives", "Pyrogallols and derivatives", "Secondary alcohols", "Vinylogous acids"]
External Descriptor Annotations
["beta-D-galactoside", "glycosyloxyflavone", "monosaccharide derivative", "pentahydroxyflavone"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenetriol", "Benzenoid", "Benzopyran", "Chromone", "Flavone", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Polyol", "Primary alcohol", "Pyran", "Pyranone", "Pyrogallol derivative", "Secondary alcohol", "Vinylogous acid"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(31.01783932,1.848145858);(41.00219012,0.8548524459);(44.02566392,1.058670809);(59.01275342,1.412203427);(60.02057802,1.114494229);(73.02840262,2.98476322);(74.03622722,1.595716852);(89.02331672,2.34409045);(90.03114132,0.9182912685);(102.0311413,1.569570759);(103.0389659,3.560926552);(104.0467905,2.049463793);(119.03388,1.479916425);(120.0417046,1.097351164);(133.0495292,2.313070435);(134.0573538,1.652994334);(137.0233167,0.7893245785);(163.0600925,2.330104985);(317.0291856,0.8567038568);(318.0370102,1.313946064);(359.0397489,0.79958929);(389.0503122,1.654861562);(390.0581368,1.375534352);(419.0608755,2.154242082);(420.0687001,1.255199658);(449.0714388,2.904329467);(450.0792634,1.358184589);(462.0792634,3.148951423);(463.0826674,0.7629011754);(463.087088,3.267418777);(464.0904938,0.7920926249)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(31.01783932,1.238802905);(44.02566392,0.709621737);(59.01275342,0.8090727605);(60.02057802,0.9545924657);(71.01275342,0.8631326434);(72.02057802,0.8947658452);(73.02840262,2.979514426);(73.04679982,1.519600611);(74.03622722,2.328313077);(75.04405182,0.7216598814);(89.02331672,2.000140676);(89.04171392,0.9939949626);(90.03114132,0.7075702497);(131.0522772,3.520068758);(176.0863143,1.445901544);(191.0734038,0.8640396833);(192.0812284,0.8277166699);(206.0968776,1.065749109);(208.0550159,0.7386443393);(235.0996163,1.859328631);(503.1187965,0.8578279856);(519.1137106,0.8252777158);(563.1399231,0.9356074357);(623.1610497,0.7577540345);(624.1688743,0.8287053543);(665.1900102,1.230149037);(678.1978348,0.9204920413);(679.2056594,0.9718409979);(681.1849243,5.293735095);(682.1871452,2.580966384);(683.1862271,1.273438811)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(31.01783932,1.848145858);(41.00219012,0.8548524459);(44.02566392,1.058670809);(59.01275342,1.412203427);(60.02057802,1.114494229);(73.02840262,2.98476322);(74.03622722,1.595716852);(89.02331672,2.34409045);(90.03114132,0.9182912685);(102.0311413,1.569570759);(103.0389659,3.560926552);(104.0467905,2.049463793);(119.03388,1.479916425);(120.0417046,1.097351164);(133.0495292,2.313070435);(134.0573538,1.652994334);(137.0233167,0.7893245785);(163.0600925,2.330104985);(317.0291856,0.8567038568);(318.0370102,1.313946064);(359.0397489,0.79958929);(389.0503122,1.654861562);(390.0581368,1.375534352);(419.0608755,2.154242082);(420.0687001,1.255199658);(449.0714388,2.904329467);(450.0792634,1.358184589);(462.0792634,3.148951423);(463.0826674,0.7629011754);(463.087088,3.267418777);(464.0904938,0.7920926249)
LC-MS/MSLinear Ion TrapnegativeNot AvailableView Spectrum(150.915008,0.894988);(178.945956,3.434487);(271.049663,0.936559);(289.056999,0.557374);(315.083339,1.396473);(316.060389,100.0);(317.03691,68.816751);(318.028698,2.277045);(329.04282,1.155469);(353.058493,0.63471);(359.063821,2.446277);(461.111392,2.623856)
LC-MS/MSLinear Ion TrapnegativeNot AvailableView Spectrum(150.910012,0.99944);(178.932783,3.223662);(271.034911,1.134277);(289.057774,0.515595);(315.083339,1.455054);(316.037364,100.0);(317.048755,73.252381);(318.051639,1.872241);(329.047881,1.197363);(353.0823,0.670481);(359.075049,2.437517);(389.140136,0.57217);(461.104995,2.678794)
LC-MS/MSNot AvailablenegativeNot AvailableView Spectrum(177.01683,2.237111);(178.996582,9.050647);(179.584839,2.373382);(204.041397,1.71474);(219.029831,1.419487);(252.18454,1.816943);(259.023193,4.973881);(270.016968,6.779469);(271.026276,9.243697);(287.022827,6.699977);(316.024292,100.0);(316.157562,4.587781);(317.031403,25.357711);(477.899597,0.965251);(478.281158,2.35067);(478.67453,2.430161);(479.0849,58.891665);(480.085632,2.009993);(852.705505,1.419487)
LC-MS/MSLinear Ion TrappositiveNot AvailableView Spectrum(319.014517,100.0);(329.024117,1.165409);(343.048793,1.13766);(361.07783,1.765808);(385.057335,3.627972);(397.002166,0.753885);(402.997609,2.108123);(415.037615,1.674768);(427.080915,1.163359);(445.07548,1.572461);(463.064351,4.741084)
LC-MS/MSLinear Ion TrappositiveNot AvailableView Spectrum(319.001788,100.0);(329.01466,1.168837);(343.009974,1.446265);(361.041677,1.749676);(385.050552,2.856642);(397.063024,0.767339);(403.011925,1.508179);(415.049074,1.481197);(427.045721,0.752156);(445.056411,1.426313);(463.089111,4.843404)
LC-MS/MSLinear Ion TrappositiveNot AvailableView Spectrum(184.920167,74.202571);(185.931129,2.727992);(318.987746,0.589025);(340.08334,1.286224);(341.002253,100.0);(341.992324,9.489157);(343.038135,0.653015);(401.035651,15.073002);(413.031944,7.090184);(414.057571,0.682725);(419.000009,0.52537);(421.083342,4.705638);(421.583342,4.430833);(422.083342,1.731109);(425.046379,4.392074);(437.029059,4.516627);(438.065216,0.541457);(442.986461,0.754109);(445.054213,0.664036);(455.020747,0.879408);(467.059172,2.091428);(472.976752,0.759892);(475.10262,3.064754);(476.100723,0.650806);(485.054453,4.522093);(486.061129,0.682861)
LC-MS/MSLinear Ion TrappositiveNot AvailableView Spectrum(184.935044,79.032633);(185.942701,3.270314);(319.02513,0.670491);(340.000006,1.207184);(340.983,100.0);(341.999124,10.763707);(401.029057,15.629885);(413.038315,6.610866);(414.02443,0.792173);(419.000009,0.510948);(421.083342,4.160186);(421.583342,4.175258);(422.083342,1.649157);(425.03552,4.577246);(437.037869,4.83392);(442.996588,0.809211);(445.062655,0.672522);(455.031237,0.898663);(467.066861,2.438123);(472.997554,0.638404);(475.089737,3.148116);(476.073941,0.651182);(485.060367,4.813337);(486.07059,0.824481)
LC-MS/MSLinear Ion TrappositiveNot AvailableView Spectrum(313.040836,0.729454);(319.020286,0.986412);(319.916672,0.526067);(356.993176,100.0);(357.989335,7.974017);(367.078389,1.474983);(368.950633,2.168454);(374.659548,8.113098);(375.583341,0.790176);(401.023339,0.72915);(416.000009,0.636929);(416.910774,42.879542);(417.878072,1.818845);(418.166675,0.850947);(428.908394,4.729568);(431.060945,0.661539);(433.166676,0.502676);(433.916676,0.674477);(434.333342,0.650426);(435.083342,0.670626);(437.000009,0.720245);(437.250009,0.799084);(437.750009,1.142988);(438.083343,1.359825);(438.666676,1.224655);(439.000009,1.048872);(440.955659,22.168352);(442.000009,1.251862);(442.949117,2.609356);(446.770312,3.326986);(452.997003,2.624961);(453.956098,0.556281);(457.166676,0.761411);(457.50001,0.546482);(457.916676,0.737293);(458.50001,1.641886);(458.985033,4.310573);(461.023351,3.881264);(463.25001,0.526255);(471.002464,1.335534);(474.166677,0.666759);(475.103971,2.119209);(483.060566,2.274039);(487.083344,0.644262);(488.985413,2.87745);(490.166677,0.621527);(491.076326,3.354641);(492.055219,0.650295);(500.333344,1.278136);(501.020645,8.685087);(502.000011,0.634188);(502.250011,0.573755);(502.750011,0.688175);(503.089092,1.350505);(504.098721,1.209874);(505.025637,2.334937);(506.012861,0.504601);(509.250011,0.520834);(509.666678,0.784251)
LC-MS/MSLinear Ion TrappositiveNot AvailableView Spectrum(313.166672,0.609317);(319.053084,1.278945);(339.024868,0.690636);(357.006783,100.0);(357.996158,9.445823);(366.83334,0.674866);(367.166674,1.017397);(369.000232,2.661912);(374.699436,8.675992);(375.583341,0.759507);(401.187805,0.786934);(416.928701,42.405826);(417.948441,1.724761);(428.941862,5.105112);(433.833342,0.504115);(434.166676,0.974155);(435.000009,0.910442);(437.083342,0.715797);(437.416676,0.625774);(437.986706,2.071555);(438.583343,1.46918);(439.000009,1.330252);(440.083343,1.586104);(440.979349,24.334479);(442.083343,1.588646);(442.986694,2.147262);(446.738331,3.412242);(452.963,2.255323);(457.50001,0.527805);(458.00001,0.508702);(458.951501,4.032924);(461.040696,4.613774);(470.940681,1.433566);(474.075197,0.576304);(475.074652,1.451049);(480.00001,0.519188);(483.08683,2.549495);(487.16311,0.607001);(488.416677,0.522967);(488.975042,3.251103);(490.242369,0.709786);(491.08137,3.40924);(492.06749,0.703181);(500.000011,0.594964);(500.333344,1.322022);(501.059416,9.221654);(502.144145,1.000742);(503.001586,0.572991);(504.09224,1.394818);(505.031502,2.30243);(509.166678,0.620165);(509.661075,0.541468)
LC-MS/MSNot AvailablepositiveNot AvailableView Spectrum(73.029762,0.897628);(76.147583,0.065346);(77.015747,0.046023);(77.299026,0.124017);(80.025444,0.062887);(81.032974,0.120504);(82.036613,0.093452);(83.010391,0.044267);(85.027496,1.568302);(86.0327,0.125422);(91.039085,0.623597);(91.115929,0.073426);(91.275429,0.073778);(93.033012,0.057968);(95.051155,0.059022);(97.027832,0.529091);(99.04467,0.057968);(100.042183,0.07167);(101.024246,0.168283);(106.789368,0.14615);(107.008224,0.124719);(107.215714,0.091695);(108.750183,0.02916);(109.02906,0.850551);(109.403481,0.102235);(110.0308,0.066751);(111.003731,0.599356);(111.042389,0.192876);(113.777328,0.06113);(115.040802,0.114882);(116.039948,0.071318);(118.075035,0.04778);(119.007118,0.049536);(121.028717,0.166878);(123.043434,0.164067);(125.025986,0.043213);(126.006195,0.060427);(126.02636,0.051644);(127.038368,0.834742);(127.851952,0.036186);(133.03096,0.07975);(133.181198,0.036889);(134.030243,0.059725);(135.004501,0.037943);(135.095215,0.072724);(137.02179,1.5676);(137.086044,0.090992);(138.02533,0.14615);(139.037018,0.162662);(141.43988,0.087831);(143.037964,0.072372);(145.051636,0.486581);(147.022461,0.063941);(147.04718,0.037591);(149.023438,0.431072);(152.94783,0.059725);(153.018112,9.412624);(153.055679,0.040402);(154.021027,0.814716);(155.211884,0.060427);(155.444229,0.091695);(159.044647,0.06113);(161.022552,0.134908);(162.184784,0.128233);(163.03653,0.107505);(165.017059,2.387234);(166.021881,0.860739);(167.013168,0.062535);(170.888336,0.121557);(171.003555,0.054104);(171.023361,0.055158);(172.046021,0.057968);(173.062851,0.146853);(176.043213,0.049888);(177.056442,0.136313);(178.970749,0.116639);(179.033768,1.524036);(179.070999,0.049536);(179.167038,0.077994);(180.037048,0.152474);(181.011581,0.083263);(183.027191,0.795393);(184.056152,0.054806);(187.032959,0.060076);(189.055954,0.532956);(189.507324,0.102235);(190.055634,0.067454);(191.037811,0.166175);(193.012436,0.318298);(193.046906,0.141934);(194.01532,0.083263);(195.027161,0.708266);(196.962738,0.099776);(198.385117,0.118044);(199.036163,0.30038);(201.049484,0.119098);(203.031448,0.38259);(205.016449,0.082209);(205.047256,0.100829);(206.047424,0.057968);(206.245026,0.063941);(206.993256,0.06921);(207.026031,0.168986);(207.348007,0.045672);(208.035843,0.107505);(209.019943,0.138772);(211.017502,0.046726);(212.570724,0.098722);(216.0392,0.141934);(216.944672,0.12226);(217.04808,2.657752);(218.015945,0.038294);(218.05246,0.386103);(219.028534,0.141232);(219.060852,0.03443);(219.794525,0.067805);(221.038803,0.167581);(222.041138,0.070264);(227.033768,0.417722);(227.551285,0.048482);(228.046143,0.07975);(228.867844,0.074129);(229.045929,0.307758);(230.054001,0.083263);(230.696106,0.104694);(230.938858,0.09556);(231.025894,0.308812);(232.030182,0.125071);(233.037292,0.082561);(234.002396,0.086074);(234.053238,0.178472);(235.018875,0.199902);(235.064117,0.421587);(236.065567,0.083263);(236.888718,0.034781);(239.017715,0.243818);(244.034088,0.384698);(245.043045,4.816979);(245.883957,0.063238);(246.046082,0.464448);(246.461685,0.078345);(247.036301,0.055509);(248.029175,0.134556);(249.041885,0.102937);(255.025543,0.370645);(255.348602,0.057266);(255.992584,0.058319);(256.029297,0.122611);(257.036469,0.133502);(259.019135,0.127179);(262.041718,0.042861);(263.049805,0.53682);(265.054047,0.074832);(265.420258,0.052698);(267.546478,0.039699);(270.107513,0.044267);(270.984619,0.028457);(271.963501,0.058671);(272.030792,0.175661);(272.795013,0.043915);(272.993225,0.099776);(273.038666,4.248188);(274.045563,0.669269);(274.961975,0.113828);(275.038818,0.073075);(277.032898,0.041105);(278.031403,0.05586);(282.019318,0.046726);(283.002594,0.057968);(283.033508,0.087479);(287.505463,0.076588);(289.028473,0.049888);(289.204468,0.079047);(289.884674,0.112774);(289.981049,0.085371);(290.043335,2.009914);(291.047699,0.639758);(291.472809,0.056212);(291.953003,0.024241);(292.05014,0.046726);(297.040344,0.090641);(300.037048,0.063941);(301.032684,0.872684);(302.037109,0.437396);(303.047546,0.149312);(304.149445,0.068859);(307.336578,0.034078);(317.065033,0.059725);(317.098785,0.049536);(317.529175,0.053752);(317.651672,0.043213);(318.062592,0.119801);(318.137939,0.066049);(318.179382,0.041456);(318.222778,0.101883);(318.332153,0.102937);(318.399597,0.093803);(318.465515,0.111369);(318.575989,0.030214);(318.614777,0.031268);(318.818512,0.0664);(318.88269,0.127881);(318.934479,0.183039);(319.043823,100.0);(319.153046,0.061833);(319.186066,0.035835);(319.363251,0.05305);(319.44278,0.057617);(319.509705,0.104343);(319.585968,0.101532);(319.771698,0.05586);(319.870087,0.056914);(319.911011,0.04778);(319.957581,0.089938);(320.046936,11.651601);(320.178802,0.027403);(320.258759,0.074832);(320.530884,0.046726);(320.921997,0.058319);(321.051239,0.453557);(321.322693,0.046726);(321.865997,0.038997);(322.065277,0.059022);(322.214233,0.048482);(322.357788,0.062887);(322.401978,0.043915);(322.488312,0.035484);(322.860596,0.051644);(323.253357,0.029511);(330.075867,0.034781);(330.597046,0.024241);(331.30954,0.029862);(333.664978,0.032673);(336.044281,0.075183);(361.058502,0.089587);(367.061371,0.059725);(369.066528,0.043564);(397.018127,0.061481);(481.109955,0.07167);(481.270386,0.199902);(482.262939,0.053401);(495.9758,0.041105);(1629.984253,0.13807);(1684.510376,0.078345)
LC-MS/MSNot AvailablepositiveNot AvailableView Spectrum(99.042511,4.169538);(123.046402,8.166782);(124.233643,9.786354);(163.03627,4.031702);(177.124695,5.513439);(179.066238,6.616127);(185.040985,22.432805);(186.018799,6.616127);(200.628036,10.406616);(201.056198,10.647829);(203.102066,5.685734);(204.07753,5.410062);(205.191177,4.514128);(213.080063,7.615438);(232.031113,9.510682);(233.040756,5.203308);(240.116455,3.893866);(247.061691,39.179876);(247.121796,7.512061);(248.063461,5.410062);(252.070831,5.203308);(257.040344,3.41144);(287.018616,5.582357);(307.183319,7.649897);(310.032257,4.893177);(319.041504,5.272226);(323.001465,7.443143);(339.987457,8.407994);(340.968567,5.513439);(356.988892,5.754652);(359.035492,4.893177);(361.024353,4.651964);(364.037903,4.031702);(373.040619,4.031702);(375.009949,5.410062);(393.014435,33.597519);(396.627197,9.648518);(397.037384,4.720882);(403.03421,4.307374);(409.121002,45.175741);(410.114349,18.538939);(411.028381,100.0);(412.027588,12.818746);(413.051056,4.617505);(425.255798,5.858029);(431.096313,7.580979);(435.029114,9.23501);(436.016418,6.822881);(439.215088,5.306685);(447.420197,8.511371);(471.028259,3.41144);(480.057037,4.514128);(487.035614,5.754652);(494.083984,3.997243);(500.04715,3.273604);(502.635529,7.580979);(503.078766,92.625775);(503.849274,2.997932);(504.083923,16.471399);(507.120453,4.996554);(536.124268,6.237078);(537.053223,14.645072);(538.076965,7.098553);(635.010986,7.960028)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(61.0307,1.05);(85.0284,3.73);(91.0393,3.17);(97.0287,1.27);(319.0442,100.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(85.0285,1.65);(91.0382,1.12);(319.0446,100.0);(320.0446,1.08);(481.0962,3.17)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(45.0334,1.38);(61.0293,13.02);(69.0349,1.4);(73.027,2.56);(85.0293,9.15);(91.0366,1.95);(97.0267,2.97);(111.006,2.7);(137.0198,2.12);(153.018,11.78);(165.0178,8.29);(179.0369,1.85);(217.0471,3.22);(245.0426,6.84);(263.0512,1.51);(273.0381,10.2);(290.0434,1.84);(301.0314,2.8);(319.0442,100.0);(325.012,1.17);(342.8492,1.01)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(271.0198,1.32);(316.0215,25.94);(317.0286,6.83);(479.0822,100.0)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(151.002,1.5);(178.9965,2.0);(270.0178,1.44);(271.0245,7.18);(287.0152,2.86);(316.022,100.0);(317.0293,19.61);(479.0814,53.76)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(107.0159,1.05);(124.0162,2.45);(135.0076,1.11);(136.013,1.4);(137.0227,2.4);(151.004,7.41);(152.0107,1.39);(163.0015,1.55);(164.0093,1.93);(178.998,8.72);(204.0397,2.41);(214.0278,10.02);(215.0326,1.58);(227.03,1.74);(242.0207,10.08);(243.0278,5.86);(259.0252,11.37);(270.0159,16.48);(271.0248,72.4);(272.0218,2.44);(287.0191,44.28);(288.0249,4.49);(316.0217,100.0);(317.0278,8.71)
LC-MS/MSLC-ESI-QFTNegativemediumView Spectrum(50.917194,0.00006023);(51.158811,0.0000492);(51.209468,0.00005646);(51.940541,0.00007068);(52.414987,0.00008208);(52.829337,0.00005101);(53.202193,0.00005311);(53.389312,0.00006818);(53.536268,0.00004796);(54.124395,0.00007064);(54.952851,0.00006494);(55.053463,0.00006162);(55.115039,0.0000557);(55.161693,0.00006495);(55.191325,0.00007003);(55.356488,0.00005369);(55.369009,0.00005713);(55.621356,0.00006237);(55.639982,0.00006343);(55.867824,0.00005351);(56.643212,0.00005527);(57.010225,0.00005567);(57.069128,0.00006039);(57.459422,0.0000724);(57.497512,0.00006312);(57.730449,0.0000487);(57.764625,0.00006143);(58.175498,0.00005032);(58.802306,0.00006166);(58.923008,0.00004636);(59.012526,0.00013752);(59.160989,0.00006154);(59.18084,0.00005952);(59.705584,0.00005463);(59.994033,0.00006756);(60.035061,0.00004374);(60.506195,0.00006561);(60.661598,0.00006279);(60.931635,0.00006014);(61.746346,0.00004896);(61.778888,0.00008032);(61.98685,0.00005146);(62.658236,0.00004718);(62.978679,0.00004813);(63.688018,0.00006281);(64.1599,0.00007707);(64.639312,0.00005215);(64.937512,0.00005951);(64.995428,0.00006984);(65.056583,0.00006869);(65.143374,0.00007738);(65.726467,0.00006381);(65.954261,0.0000539);(66.149062,0.00006691);(66.161535,0.00004519);(66.170268,0.00005794);(67.156344,0.00006126);(67.376666,0.00007125);(67.908403,0.00005934);(67.952215,0.00006225);(68.204607,0.00006591);(68.880164,0.00004914);(69.837069,0.00007507);(70.055722,0.0000528);(70.136635,0.00005214);(70.21396,0.00006576);(70.371121,0.0000646);(70.408003,0.00006349);(70.500404,0.00007154);(70.594932,0.00005035);(70.983777,0.00005271);(71.036398,0.00004736);(71.302907,0.0000586);(71.504226,0.00008066);(71.672798,0.00004826);(71.686926,0.00007081);(71.916351,0.00007084);(72.388976,0.0000643);(72.457479,0.00005356);(72.751677,0.00007974);(73.312787,0.00006559);(73.535611,0.00004889);(73.788068,0.00007059);(73.87062,0.00008493);(74.136875,0.00007555);(74.82504,0.0000471);(74.847964,0.00007916);(74.879254,0.00006263);(75.032953,0.000061);(75.327206,0.0000656);(75.349281,0.00004605);(76.399593,0.00005644);(77.017479,0.00005961);(77.122408,0.00006244);(77.275437,0.00004452);(77.551855,0.00006125);(78.298594,0.00007127);(78.984575,0.00034472);(79.130879,0.00017863);(79.13325,0.00006478);(79.365061,0.00006744);(79.472522,0.00006437);(80.308015,0.00008287);(80.521353,0.00007553);(80.592772,0.00007707);(80.63861,0.00007532);(81.105159,0.00005473);(81.302275,0.00005126);(81.562301,0.00004855);(82.351433,0.00005504);(82.947625,0.00006546);(83.921973,0.00005316);(83.968202,0.00006069);(84.469825,0.00008185);(85.338769,0.00005167);(85.557612,0.0000542);(86.389132,0.0000607);(87.915729,0.00005943);(88.374307,0.00005554);(88.561343,0.00005374);(88.896167,0.00006101);(89.111352,0.00007182);(92.344431,0.00004916);(92.406349,0.00006132);(94.453774,0.00006653);(94.47345,0.00005651);(94.594833,0.00005682);(94.703075,0.00006149);(94.979551,0.00349285);(95.120131,0.00004932);(95.166032,0.00007657);(96.230219,0.00054123);(96.391806,0.00005106);(96.56548,0.00006432);(96.958792,0.00110262);(97.490582,0.00004737);(97.954956,0.00007458);(98.125687,0.00008035);(98.178379,0.00004943);(98.517765,0.0000607);(98.671654,0.0000494);(99.442804,0.00004787);(100.876463,0.00005342);(101.394378,0.00004827);(101.45543,0.00005923);(101.503333,0.00004895);(101.793295,0.00006002);(103.8299,0.00006864);(107.233504,0.00007622);(108.500588,0.00006606);(108.676711,0.00005644);(109.742904,0.00009858);(110.335681,0.00005599);(110.384412,0.00004816);(110.796345,0.00005908);(111.784638,0.00006165);(112.058898,0.00006112);(112.226166,0.00008776);(112.712433,0.00005464);(112.768499,0.00007543);(114.185439,0.00007264);(114.51966,0.00006141);(115.715464,0.00006132);(117.645144,0.00005902);(117.837788,0.00006248);(119.212404,0.00004955);(119.727504,0.00005548);(120.24062,0.00007484);(120.301816,0.00005741);(120.980836,0.00005791);(122.405831,0.00005077);(122.905231,0.00005961);(124.730001,0.00006507);(125.023252,0.00072504);(125.535778,0.00006274);(126.904639,0.00006715);(128.838344,0.00006144);(129.662546,0.00007154);(129.677812,0.00007265);(130.35827,0.00005134);(130.591966,0.00004878);(131.431578,0.00006296);(131.497296,0.00006671);(132.983086,0.0000516);(133.101444,0.00007931);(133.164386,0.00006132);(133.499796,0.00005908);(136.483992,0.00004976);(136.748108,0.00006591);(137.024091,0.00007914);(139.31652,0.00007764);(139.517874,0.0000621);(140.919968,0.00005883);(141.458727,0.00005489);(141.937777,0.0000731);(146.213604,0.00005556);(147.748531,0.00005758);(147.923688,0.00006544);(148.841623,0.00007253);(149.590393,0.00006851);(151.002676,0.01059556);(153.018366,0.00008422);(154.52522,0.00005377);(156.844555,0.00006925);(158.469475,0.00006928);(160.948272,0.00006775);(162.062942,0.00008454);(163.039508,0.00010268);(163.377839,0.00007242);(163.759548,0.00007153);(163.955518,0.00007184);(164.011344,0.00007129);(164.320417,0.0000716);(166.8971,0.00007568);(166.997359,0.00008597);(167.034111,0.00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LC-MS/MSLC-ESI-QFTPositivemediumView Spectrum(50.140411,0.00004205);(50.436593,0.00003875);(50.562801,0.00008453);(50.933169,0.0000472);(51.106334,0.00004323);(51.542192,0.00004376);(52.779797,0.00009314);(53.023898,0.00005885);(53.077634,0.00004905);(53.22141,0.00004569);(53.305501,0.00004576);(53.671054,0.00004214);(53.73087,0.00005151);(53.777323,0.00003866);(54.182343,0.00008776);(54.260966,0.00004989);(54.312349,0.00004686);(55.944422,0.00004332);(56.180574,0.00005802);(56.668456,0.00004747);(57.034184,0.00146799);(57.070536,0.00242415);(57.449253,0.00004403);(58.229014,0.00004822);(58.342034,0.00004049);(58.722693,0.00004073);(58.881155,0.00004117);(59.154858,0.00004098);(59.377301,0.00004966);(59.650399,0.00003933);(60.865076,0.00004049);(61.011269,0.00075378);(61.02916,0.03098608);(61.382099,0.00004318);(61.389608,0.00004224);(61.994128,0.00005341);(62.019138,0.00065447);(62.032755,0.00003852);(62.060354,0.00004796);(62.084,0.00005807);(62.126749,0.0000473);(62.763647,0.00005095);(62.968205,0.00008011);(63.070523,0.00005949);(63.982037,0.00008579);(63.99832,0.0000885);(64.377289,0.00004716);(64.637951,0.00004555);(65.395223,0.00005152);(65.631105,0.00004441);(66.512599,0.00005197);(66.681048,0.00004955);(66.846021,0.00004306);(67.064954,0.00004775);(67.198502,0.00004655);(67.323736,0.0000496);(69.034065,0.00359625);(69.619936,0.00004056);(70.101152,0.00004727);(70.71584,0.0000626);(70.81202,0.00004854);(70.893139,0.00004029);(71.049756,0.00024229);(71.066781,0.0000428);(71.086106,0.0023006);(71.278213,0.0000451);(71.843468,0.00003881);(72.382392,0.00005036);(73.014033,0.00004474);(73.029086,0.01186905);(73.085521,0.00005519);(73.423784,0.0000402);(74.502248,0.00004742);(74.688628,0.00003872);(75.029769,0.00007272);(75.502796,0.00004809);(75.685854,0.00004328);(75.735459,0.00004822);(76.782705,0.00004572);(76.918022,0.00006018);(77.112144,0.00008297);(77.411602,0.0000561);(78.927934,0.00005124);(79.021821,0.01921799);(79.025502,0.00004139);(79.08558,0.00004925);(79.157089,0.00005084);(79.637707,0.00111546);(79.886311,0.00012498);(80.024923,0.00005666);(81.01741,0.00032209);(81.033988,0.00129018);(81.530003,0.00004475);(82.618618,0.00003942);(83.680399,0.00004564);(84.457084,0.00004017);(85.015194,0.00005486);(85.029003,0.06538904);(85.031557,0.00015507);(85.101593,0.00167012);(85.601658,0.00003984);(86.032227,0.00114819);(86.11864,0.00004121);(86.702061,0.00004772);(87.044521,0.00191398);(87.544748,0.00004643);(87.999967,0.00005027);(88.287072,0.00004977);(88.812691,0.00004323);(89.060236,0.01323095);(89.715209,0.00003936);(89.725651,0.00003922);(90.221897,0.00005225);(91.039492,0.06718398);(91.054525,0.00012928);(92.042774,0.00080945);(92.46826,0.00004972);(92.548578,0.00004941);(92.767031,0.00005246);(92.851791,0.00004119);(93.371952,0.00005246);(94.396064,0.00004411);(94.59676,0.00005475);(95.377613,0.00004367);(95.584767,0.0000553);(97.028864,0.02762783);(97.101539,0.00012389);(97.276138,0.00004073);(98.013727,0.00004997);(98.032184,0.00016823);(98.045097,0.00004192);(98.414496,0.00005482);(99.044358,0.003813);(99.113937,0.00004712);(99.116835,0.00004968);(99.4485,0.00005385);(100.25845,0.00005057);(100.552338,0.00004423);(100.674862,0.00009555);(101.023483,0.0000518);(101.635652,0.00004637);(101.83448,0.00004993);(102.414735,0.00004875);(103.039115,0.00016247);(103.564697,0.00005497);(104.176214,0.00005497);(104.68457,0.00005708);(106.092585,0.00004619);(106.395821,0.00004291);(106.524581,0.00004281);(106.632007,0.00004618);(106.969661,0.00006022);(107.700341,0.00004792);(107.930789,0.0000507);(108.444939,0.00003935);(109.028551,0.00157031);(109.508277,0.000042);(110.268368,0.00005325);(110.902751,0.00009679);(111.116717,0.00010298);(111.988649,0.00005839);(113.155768,0.00005039);(113.270266,0.00004313);(113.866045,0.00004248);(114.088765,0.00007993);(115.039044,0.00502417);(116.59127,0.00004644);(116.940268,0.00004016);(117.054978,0.00017112);(118.731392,0.00004492);(120.920013,0.00004016);(121.239818,0.00004649);(121.316063,0.00004105);(121.818839,0.00005135);(122.501094,0.00004937);(122.945628,0.00006592);(124.447739,0.0000743);(127.039119,0.01924066);(127.863377,0.00004092);(128.042416,0.00022262);(129.198994,0.00004352);(129.406057,0.0000605);(131.560812,0.00005366);(132.350967,0.00004677);(133.085955,0.01016255);(134.679848,0.00009693);(135.255298,0.0000394);(135.760211,0.00005441);(135.945268,0.0000399);(136.253641,0.00005299);(136.271184,0.00004596);(137.059388,0.00004552);(137.735493,0.00009135);(138.638537,0.00004779);(138.657033,0.00005911);(139.87621,0.00004696);(141.197286,0.0000839);(141.53867,0.00008256);(142.189214,0.00006228);(143.461995,0.00003926);(143.76616,0.00003911);(144.430267,0.00005697);(145.049514,0.01846636);(145.675474,0.00004395);(146.052562,0.00022089);(146.378659,0.00005153);(146.59206,0.00003919);(146.859268,0.00004407);(147.043702,0.00006306);(147.560954,0.00006574);(147.574933,0.00005637);(147.999122,0.00005039);(149.187579,0.00005185);(150.961063,0.00004409);(152.034065,0.00183831);(152.463489,0.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LC-MS/MSLC-ESI-QFTNegativemediumView Spectrum(50.515233,0.00006421);(50.635336,0.00004704);(50.648903,0.00005637);(50.832833,0.00005411);(50.926225,0.00005615);(50.936377,0.00005116);(51.246538,0.00007034);(51.266614,0.00006534);(51.349664,0.0000544);(51.813921,0.00004918);(51.859761,0.0000689);(52.357774,0.00006753);(52.54805,0.00005777);(52.552731,0.00005222);(52.639385,0.00007399);(52.648663,0.0000473);(53.078029,0.0000625);(53.887755,0.00005902);(53.949994,0.00004534);(54.192702,0.00005912);(54.358209,0.00007749);(54.397367,0.00007917);(54.75654,0.00004551);(54.768538,0.00004923);(55.073457,0.00005368);(55.928831,0.0000562);(56.809023,0.00007121);(57.070034,0.00005423);(57.327474,0.00005049);(57.589143,0.00006987);(57.690648,0.00005523);(57.822194,0.00005895);(58.209723,0.00005322);(58.668152,0.00006435);(58.752697,0.00005209);(58.793999,0.000056);(59.012505,0.00009498);(60.006952,0.00005786);(60.169706,0.00005367);(60.349103,0.00005804);(61.120955,0.00008402);(61.796519,0.00005249);(63.223074,0.00005254);(63.49411,0.00005668);(64.023807,0.00006545);(65.182666,0.00008167);(67.107325,0.00005973);(67.172629,0.00006001);(67.99535,0.00005655);(68.526852,0.00009292);(68.651974,0.00005042);(68.957728,0.00008032);(69.498666,0.00008161);(69.575172,0.00009973);(70.068273,0.00006117);(71.159998,0.00005282);(71.579447,0.00007118);(71.865141,0.00005629);(72.667099,0.00007792);(72.783912,0.00008558);(73.077371,0.00007205);(73.735231,0.00009313);(74.093175,0.00008914);(74.545422,0.00009145);(75.054171,0.00007249);(76.163583,0.00006212);(76.611123,0.00005751);(76.908156,0.00006668);(77.253775,0.00005034);(78.222221,0.0000895);(78.270098,0.00006277);(78.880977,0.00019406);(78.984364,0.00006654);(79.131246,0.00022081);(79.234306,0.00005758);(79.678774,0.00005702);(80.320252,0.00005744);(80.374113,0.0000592);(81.076828,0.00006147);(81.442668,0.00008025);(81.654497,0.00005828);(81.851901,0.00006199);(81.925902,0.00006152);(82.976004,0.00005625);(83.317154,0.00006868);(83.82383,0.00007817);(83.96976,0.00005384);(84.019693,0.00005844);(85.146509,0.00006357);(85.806258,0.00005559);(87.302929,0.00004884);(87.796387,0.00007856);(87.932123,0.00008136);(88.087729,0.0000614);(88.401316,0.00007691);(88.633084,0.00005126);(88.950324,0.00004844);(89.330181,0.00009738);(90.276884,0.00008121);(90.548185,0.00006065);(90.805088,0.00005459);(92.042082,0.00008835);(92.699508,0.00008109);(93.138659,0.00008856);(93.769958,0.00007475);(93.930661,0.00007035);(94.979451,0.00145484);(95.188904,0.0000612);(96.958808,0.0005041);(97.091709,0.00008318);(98.045283,0.00007833);(98.492646,0.00007947);(100.643486,0.00007715);(101.77222,0.00005834);(101.982586,0.00007067);(102.187081,0.00006387);(102.512777,0.00005346);(102.962779,0.00005095);(103.594437,0.00006416);(104.077956,0.00005155);(106.621729,0.00007492);(107.012651,0.00005231);(108.449951,0.00005083);(108.931908,0.00005815);(109.104673,0.00004771);(110.995715,0.00008003);(111.011426,0.00005568);(111.255417,0.00008407);(115.113433,0.00006418);(115.710922,0.00005101);(115.85265,0.000062);(116.1656,0.00007722);(116.482862,0.0000946);(117.699394,0.00008202);(119.201009,0.00007549);(121.348838,0.00007015);(123.007287,0.00009992);(124.01584,0.00006442);(125.02323,0.00207547);(128.338275,0.00007806);(129.113599,0.00005024);(129.133258,0.00006204);(131.603327,0.00007323);(132.606867,0.00006611);(135.460264,0.00006694);(136.84601,0.00005983);(137.023385,0.00244169);(137.214918,0.00010546);(138.263606,0.00010175);(138.887448,0.00004703);(139.37085,0.00005222);(140.754159,0.00005259);(141.098269,0.00005018);(141.265293,0.00009787);(143.746977,0.00004738);(145.111391,0.00006253);(145.716118,0.0000639);(146.646732,0.00005056);(147.959759,0.00006501);(148.352294,0.00008394);(148.464312,0.00007331);(149.117212,0.00005227);(150.085562,0.00007107);(151.00266,0.01567934);(153.018738,0.00006474);(153.745085,0.00005556);(153.761935,0.00004427);(156.992445,0.000077);(159.408724,0.00009458);(163.002805,0.00065207);(163.038994,0.00063574);(163.793452,0.00004778);(164.00438,0.00005455);(164.011019,0.00026981);(164.148244,0.00006864);(165.017987,0.0000532);(165.166083,0.00008152);(167.033965,0.00310996);(167.380691,0.000078);(169.013288,0.00644668);(173.751272,0.00008451);(174.988515,0.00005229);(177.018452,0.0001974);(177.687914,0.0000472);(178.66852,0.00008061);(178.997808,0.0287129);(180.001249,0.00117891);(180.873519,0.00006328);(183.723867,0.00005654);(185.158719,0.00004992);(192.005561,0.0001642);(193.013699,0.0003143);(193.100753,0.00007543);(203.034365,0.00005424);(206.022642,0.0000746);(207.02957,0.00012084);(209.840488,0.00004868);(210.313292,0.00005462);(213.571529,0.00667868);(213.881453,0.00006632);(215.140392,0.00004667);(216.005298,0.000206);(217.013696,0.00006416);(220.035778,0.00007726);(224.80072,0.00008773);(225.886184,0.00007342);(227.036094,0.0000696);(227.447628,0.00009045);(230.022267,0.00019299);(231.02859,0.00008414);(233.009669,0.00015009);(236.840762,0.00005962);(239.883671,0.00005944);(242.021776,0.0010741);(242.528807,0.00005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LC-MS/MSLC-ESI-QFTNegativehighView Spectrum(50.19758,0.00011644);(50.501263,0.00014268);(50.592611,0.00013249);(50.884839,0.00014708);(51.626026,0.00012939);(51.786097,0.00012653);(51.822899,0.0000957);(52.802355,0.00011051);(52.980204,0.00013391);(53.40993,0.00015146);(53.480789,0.00015182);(53.755319,0.00012176);(53.758406,0.00010447);(53.931914,0.00009304);(53.941516,0.00010415);(55.009862,0.00016636);(55.141627,0.00007821);(55.806426,0.0001467);(55.896371,0.00009776);(55.955146,0.00017567);(56.801656,0.0001549);(57.292894,0.00017505);(57.742688,0.00009805);(58.583753,0.00008733);(58.85925,0.00014781);(59.313276,0.00012064);(59.521021,0.0000902);(60.125,0.00013338);(60.830344,0.00014184);(61.183478,0.00012364);(61.979845,0.000126);(62.053065,0.00011471);(62.066774,0.00015936);(62.220729,0.00017835);(63.022691,0.00014183);(63.033881,0.0001041);(63.132298,0.00015347);(63.268176,0.00014695);(64.145586,0.00018139);(65.002003,0.00022872);(65.043218,0.00010934);(65.72573,0.00012202);(66.082988,0.00008387);(66.412672,0.00013569);(67.092908,0.00009251);(68.074471,0.00014432);(68.485236,0.00012987);(68.613082,0.00015566);(68.689647,0.0001264);(68.98573,0.00011953);(69.817044,0.00014669);(70.173986,0.00014033);(70.216777,0.00011554);(70.944836,0.00015858);(71.012576,0.00040349);(71.829933,0.00009775);(72.119074,0.00019558);(72.45324,0.00014549);(72.631131,0.00011911);(73.056691,0.00024411);(73.078163,0.0001324);(76.198828,0.00012772);(76.702395,0.0000965);(77.361681,0.00013087);(78.42401,0.00011582);(78.632207,0.00012713);(78.70512,0.00009967);(79.244004,0.00010126);(79.955957,0.00008714);(80.610179,0.00011143);(80.773587,0.00015724);(81.057288,0.00014349);(81.666436,0.00010387);(82.773087,0.00012335);(83.012709,0.00011878);(83.186936,0.00013208);(83.456421,0.0001127);(84.197856,0.00012105);(84.875164,0.00011643);(86.0878,0.00011556);(86.594799,0.00013756);(87.948821,0.00010528);(88.18942,0.00008358);(89.13338,0.0001492);(90.45411,0.00011465);(90.770556,0.00014318);(91.667077,0.0000896);(93.058428,0.00013346);(93.644471,0.00008713);(93.825212,0.00015572);(94.54866,0.00011205);(94.778053,0.00008642);(94.979591,0.00216254);(95.757837,0.00012487);(95.833786,0.00009644);(96.958876,0.00063639);(96.995866,0.00010108);(98.13241,0.00011645);(98.363928,0.00017337);(99.210632,0.00009446);(100.877704,0.00016683);(101.463682,0.00018653);(101.730424,0.00011734);(101.945148,0.00014735);(103.160499,0.00012868);(103.163274,0.00016032);(103.931067,0.00013796);(104.325249,0.00015947);(104.762512,0.00011737);(105.146121,0.00014789);(107.012741,0.00506007);(107.346042,0.00010381);(108.184205,0.00016452);(108.4725,0.00013458);(109.02847,0.00049006);(110.400001,0.00025518);(111.023455,0.00013472);(111.605851,0.00010723);(111.650893,0.00015749);(113.353224,0.0001325);(114.501413,0.00023975);(115.451912,0.00009982);(118.498559,0.00014611);(118.762903,0.0001018);(119.049089,0.00061929);(119.136311,0.00015009);(120.690769,0.00013775);(121.54895,0.00009229);(121.886758,0.00009851);(122.354891,0.0001449);(123.007796,0.00150579);(123.044086,0.00036881);(123.798291,0.00012022);(124.015665,0.0059845);(124.307315,0.00013391);(125.023236,0.00968539);(125.28536,0.00015746);(128.192787,0.00011639);(129.336215,0.0001126);(129.724664,0.00014212);(133.236855,0.0001044);(134.966789,0.00010991);(135.007713,0.00013538);(135.805077,0.00019831);(136.015495,0.00200659);(136.086667,0.00012696);(137.023271,0.02029698);(137.750376,0.00015092);(138.026898,0.00011869);(138.200187,0.00012502);(138.644199,0.00009125);(138.793569,0.00013212);(138.925129,0.00008865);(139.157628,0.00019266);(140.407628,0.00011958);(140.97842,0.00010923);(147.42024,0.00012562);(148.819423,0.00008724);(149.023467,0.0001366);(149.228621,0.0001164);(150.198155,0.00015235);(151.002593,0.06570848);(151.312249,0.0001648);(152.005308,0.00091025);(152.011016,0.00421907);(152.052768,0.00011892);(152.210269,0.00009384);(153.011542,0.00010196);(153.018295,0.00009938);(153.61905,0.00010936);(153.753705,0.00013477);(156.610134,0.00013785);(158.9959,0.00013534);(159.194763,0.00009961);(161.047655,0.00011592);(163.002787,0.01145822);(163.03932,0.00063417);(164.010754,0.008);(165.018682,0.0012952);(166.986244,0.00010435);(167.034222,0.00381444);(168.029326,0.0001062);(169.013452,0.01343774);(170.016749,0.00013333);(171.043986,0.00010161);(174.468161,0.000189);(174.949244,0.00014852);(175.647343,0.00014091);(177.018603,0.00058799);(177.678791,0.00015475);(178.746815,0.00016281);(178.997776,0.07948458);(180.00125,0.004048);(184.58262,0.00015555);(184.674164,0.00010932);(188.047888,0.00013623);(188.068654,0.00010837);(189.018644,0.00024878);(190.026276,0.00012287);(190.467372,0.000094);(190.997925,0.00071415);(192.005856,0.0033054);(192.478878,0.00017584);(193.013669,0.00235069);(196.152265,0.00019563);(196.990901,0.00011417);(199.03966,0.00047161);(199.313308,0.00011315);(200.684203,0.00014619);(201.019444,0.00011062);(201.072327,0.00010595);(201.480695,0.00011936);(202.026976,0.00042579);(202.329041,0.00011609);(203.034431,0.0054475);(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LC-MS/MSLC-ESI-QFTPositivemediumView 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LC-MS/MSLC-ESI-QFTPositivehighView Spectrum(50.157358,0.00016314);(50.418735,0.00019459);(50.507681,0.00019982);(50.665239,0.00016221);(50.936035,0.00016525);(51.28771,0.00018716);(51.431896,0.00018453);(51.684341,0.00016933);(51.980709,0.00013163);(52.256056,0.00016661);(53.039347,0.0009262);(53.610592,0.00018883);(53.679249,0.00019146);(54.265235,0.00023215);(54.716135,0.00020602);(55.018573,0.00094408);(56.135136,0.00014833);(56.903873,0.00020106);(56.933909,0.00017461);(56.965535,0.00039028);(57.034226,0.01012916);(57.070635,0.00716857);(57.07558,0.00014759);(57.948979,0.00019036);(58.388482,0.00019279);(58.409894,0.00015907);(58.913061,0.00010397);(58.958183,0.00016561);(59.412455,0.00016805);(59.501645,0.00017762);(59.912775,0.00011765);(60.363695,0.00016433);(60.483974,0.00017701);(60.81292,0.00017261);(61.009806,0.00017097);(61.011386,0.02824488);(61.029157,0.15809561);(61.126101,0.00020036);(62.019176,0.00367037);(62.032454,0.00018283);(62.339519,0.0001747);(62.38118,0.00012845);(62.779281,0.00014105);(63.591041,0.00017984);(63.884331,0.00018343);(63.998424,0.00080143);(64.008455,0.00015399);(64.17042,0.00017676);(64.656476,0.0002029);(65.504388,0.00020152);(65.543574,0.00035042);(66.104532,0.00009834);(66.561662,0.00018622);(66.648882,0.00017606);(67.187054,0.00012824);(67.355656,0.00018335);(67.389112,0.00017314);(68.871127,0.00018074);(69.034177,0.02693764);(69.070614,0.00024043);(69.089301,0.00017658);(69.414466,0.00020554);(70.705011,0.00016043);(71.013589,0.00020741);(71.04982,0.00149451);(71.086203,0.00269274);(71.623505,0.0001851);(73.029094,0.03896484);(73.089246,0.00012861);(73.672274,0.00024599);(73.740793,0.0001971);(74.398554,0.00024514);(75.368695,0.0001795);(76.396941,0.00019971);(76.525756,0.00018544);(76.821368,0.00012304);(76.833284,0.00018001);(76.948733,0.00029956);(76.964722,0.00020479);(77.297198,0.00017653);(78.793775,0.00010739);(79.021845,0.02527031);(79.03276,0.00018565);(79.175941,0.00016648);(79.918726,0.00016314);(80.003549,0.000177);(80.451504,0.00013567);(81.017604,0.00032605);(81.034046,0.01224676);(81.226881,0.00017124);(81.789085,0.00016928);(82.23536,0.00016844);(82.306683,0.00018728);(83.332627,0.00017902);(85.029005,0.12444251);(85.101799,0.00110304);(86.032349,0.00163898);(86.087803,0.00021063);(87.04458,0.00169569);(87.380938,0.00018723);(87.811114,0.00011083);(87.969491,0.00009525);(88.064425,0.00010644);(88.853598,0.00016674);(89.060213,0.01245173);(89.798628,0.00017088);(90.317179,0.00019168);(90.331015,0.00018806);(90.849422,0.00013305);(91.039486,0.04793695);(91.05472,0.00043247);(91.057854,0.00023758);(92.400056,0.00014377);(93.78947,0.00012425);(95.049512,0.00051024);(95.086133,0.00024145);(95.768425,0.00018709);(95.967134,0.00018841);(96.058947,0.00017382);(96.237746,0.00019606);(96.771562,0.00011213);(96.781369,0.00017147);(97.028853,0.06321491);(97.33904,0.00009674);(97.396879,0.00017005);(97.425234,0.00019071);(97.621528,0.00034203);(97.629556,0.00009574);(97.855986,0.00021854);(98.03218,0.00044978);(98.799682,0.00009875);(98.917124,0.00022306);(98.975797,0.00077169);(99.044513,0.00437541);(100.18702,0.0000984);(101.023719,0.00042073);(102.120785,0.00020529);(102.44046,0.00022452);(102.505987,0.00017039);(102.886635,0.00016032);(103.002879,0.00022836);(103.306412,0.00021468);(103.832752,0.00019493);(103.879767,0.00016848);(105.083411,0.00018593);(105.550237,0.00020675);(106.283978,0.00021348);(106.503515,0.00012848);(107.032026,0.00009582);(107.049097,0.00020986);(107.734637,0.00017995);(109.028677,0.00701549);(110.095114,0.00012557);(110.34432,0.0001396);(110.998108,0.00017602);(111.007977,0.02317841);(111.088577,0.00015357);(111.200029,0.00019499);(112.555227,0.00014106);(113.550952,0.00014383);(113.699266,0.00017788);(114.406951,0.0003458);(114.71914,0.00026617);(115.039089,0.00130973);(116.144861,0.00017405);(116.986058,0.00088876);(117.039999,0.0001341);(119.607185,0.00013722);(121.028455,0.00042133);(121.065114,0.00012527);(121.23465,0.00024144);(123.150046,0.00022791);(124.039458,0.00562759);(124.113127,0.00033526);(125.047261,0.00145916);(125.279345,0.00022565);(125.500345,0.00018675);(125.873458,0.00022158);(127.039084,0.01898501);(127.053614,0.00023975);(128.551273,0.00021803);(131.675181,0.00016503);(133.75277,0.00022132);(134.956182,0.00013574);(134.996589,0.00106697);(135.608313,0.0001812);(136.039236,0.00106422);(136.308343,0.00020701);(136.807051,0.00021774);(136.957848,0.00059289);(137.023327,0.01216284);(137.06034,0.00026517);(137.207629,0.00017128);(138.054729,0.00014391);(139.039002,0.00026434);(139.050454,0.00022264);(141.641314,0.00010938);(142.232532,0.0001501);(142.457385,0.00013912);(142.576004,0.00033194);(144.537038,0.00019892);(145.474899,0.00014658);(146.092978,0.00018375);(146.156578,0.00037026);(147.29286,0.00017976);(148.971883,0.00183698);(150.561653,0.00018693);(150.951105,0.00277471);(152.034279,0.00524704);(152.951178,0.00016463);(152.966822,0.00017244);(153.018212,0.10623942);(153.054582,0.00129193);(153.127332,0.00018324);(154.021567,0.00365494);(154.096901,0.0001955);(154.968401,0.00118134);(156.493683,0.00020148);(157.365922,0.00021392);(157.881991,0.0001986);(160.325777,0.00018942);(161.210933,0.00017746);(164.034112,0.00443294);(165.018223,0.05580914);(166.026195,0.00058889);(166.71577,0.00018846);(166.982418,0.00030976);(167.540075,0.00019366);(168.961583,0.00046366);(170.045811,0.00010824);(170.103022,0.00021846);(172.458594,0.00019845);(172.979125,0.00014313);(174.299559,0.00010301);(174.579033,0.00023875);(174.587374,0.0001991);(175.2972,0.00021786);(178.049681,0.00020468);(179.033796,0.01102375);(179.912146,0.00014344);(180.012939,0.00020235);(181.331919,0.00020011);(182.712131,0.00018373);(183.028815,0.01073118);(183.243678,0.00010407);(184.35968,0.00022117);(188.798418,0.00035289);(189.017317,0.00010772);(189.05456,0.00012284);(189.09125,0.00019301);(190.021175,0.00015042);(190.531482,0.00019221);(192.806535,0.00013037);(192.961746,0.00293745);(193.013197,0.0006827);(193.251396,0.00033397);(193.354406,0.00033199);(193.822624,0.00013123);(194.999857,0.00015896);(195.028782,0.00698899);(195.169657,0.00020996);(196.09686,0.00009622);(199.6991,0.00019387);(201.055226,0.00028339);(201.094041,0.00014764);(203.034439,0.00019165);(206.153241,0.00019492);(206.552592,0.00021996);(206.926325,0.00042068);(206.977151,0.00009634);(207.029246,0.0021012);(209.614176,0.0001023);(210.820596,0.00020116);(210.971981,0.0023002);(212.478858,0.00021702);(212.892104,0.00017633);(212.903339,0.00017355);(217.0495,0.018304);(218.349708,0.00020653);(220.419159,0.0037372);(220.422944,0.00375943);(220.465756,0.00023067);(221.043828,0.00096128);(222.147317,0.00020304);(222.898642,0.00278774);(223.053024,0.00021798);(223.341799,0.00019418);(223.900149,0.00018386);(223.929037,0.00013431);(224.396384,0.00018952);(224.936767,0.00018614);(225.042561,0.00009692);(225.833151,0.00019699);(225.986403,0.00020722);(226.986157,0.00009815);(227.033961,0.000535);(227.934609,0.00015886);(228.810865,0.00037549);(228.932376,0.00031115);(229.049434,0.00974882);(230.044463,0.00035127);(230.292201,0.00009894);(231.028971,0.00158776);(232.261431,0.00018547);(233.043412,0.00022221);(233.080612,0.000367);(233.30775,0.00024801);(234.695531,0.0003646);(235.023918,0.00185732);(235.059698,0.00038901);(239.901256,0.0003915);(240.909209,0.00727512);(241.910642,0.00127593);(244.035426,0.00022109);(244.060268,0.01803157);(244.886365,0.00010736);(244.995822,0.00014382);(245.044379,0.05708506);(246.047966,0.00436885);(247.220048,0.00026486);(247.906586,0.00028654);(248.936875,0.0015338);(249.038853,0.00027199);(251.233522,0.00021319);(253.431203,0.0001882);(254.095176,0.00021569);(254.988412,0.00020345);(255.028711,0.00482903);(255.076309,0.00016932);(262.044997,0.00019837);(262.069932,0.00028247);(262.952298,0.00076448);(263.054996,0.01623335);(263.901644,0.00174198);(263.959736,0.00041258);(264.908931,0.00259285);(265.49495,0.00016645);(265.910182,0.00012567);(265.939503,0.00033375);(266.947209,0.0004937);(268.627798,0.00017145);(268.908138,0.0001298);(269.943056,0.00010659);(270.419334,0.0002367);(272.05515,0.03506121);(273.039231,0.11379935);(273.056386,0.00309611);(274.042689,0.01449383);(275.015923,0.00014535);(275.971275,0.00028178);(276.16082,0.00019662);(278.778715,0.00019817);(278.919598,0.00034595);(279.917178,0.0001574);(280.068178,0.00017792);(280.747698,0.00020611);(280.96238,0.00018074);(281.594358,0.00020876);(281.911751,0.02552557);(282.914274,0.01454713);(283.023906,0.00367218);(283.915258,0.00115054);(284.864509,0.00010388);(289.058396,0.00076351);(290.042052,0.01881161);(290.061769,0.00075519);(290.947229,0.0001318);(291.048447,0.00253047);(295.928095,0.00026559);(296.816286,0.00021131);(296.928795,0.00063808);(297.324048,0.00019386);(299.079731,0.00012076);(300.050218,0.00314436);(300.571488,0.00024025);(300.875453,0.0003066);(301.004702,0.00044881);(301.034297,0.03375988);(301.051977,0.00029823);(301.906633,0.00020622);(302.038137,0.00283606);(303.966335,0.00398781);(305.923961,0.00019976);(306.848172,0.00011329);(306.91957,0.00017545);(307.960003,0.00012353);(309.224626,0.00016001);(313.951466,0.00011115);(315.966938,0.00016253);(317.050964,0.00054017);(317.066934,0.00028648);(317.878509,0.00050408);(317.945367,0.00012157);(318.06059,0.31808789);(318.886848,0.00029446);(319.044743,1.0);(319.063183,0.05821869);(319.836263,0.00098907);(319.916285,0.00013375);(320.048112,0.1611661);(320.065984,0.00722613);(321.050236,0.01464274);(321.976739,0.001732);(322.915118,0.00011492);(323.005007,0.00019069);(323.225489,0.00052112);(323.916838,0.00013933);(325.015537,0.00918472);(326.019775,0.00036212);(331.961026,0.01410579);(332.96756,0.00135216);(333.976515,0.00017756);(336.838877,0.00286238);(337.843581,0.0016027);(338.287351,0.00021545);(338.415671,0.00023186);(338.711073,0.00022104);(338.876425,0.00026581);(341.236144,0.0048095);(341.878747,0.00018009);(341.97009,0.00025202);(342.239856,0.00075588);(342.885098,0.00032809);(343.026361,0.00787203);(344.029217,0.00031675);(345.940471,0.00034672);(348.950572,0.00035719);(348.98615,0.00015717);(349.971836,0.01395957);(350.978708,0.00216558);(353.841882,0.00108741);(354.845848,0.00084812);(358.843426,0.00137026);(358.947331,0.00009724);(359.246247,0.00218205);(359.955245,0.00035334);(360.249536,0.00018762);(360.838917,0.02246889);(360.964011,0.00405368);(361.021055,0.00123786);(361.041873,0.0039354);(361.840591,0.01924016);(361.971296,0.00084063);(362.043713,0.00025305);(362.841587,0.00263915);(362.87625,0.00179653);(362.979713,0.00010291);(365.610574,0.00019081);(369.786719,0.00022849);(369.836611,0.00024007);(372.964469,0.00222858);(374.329557,0.00018676);(375.950764,0.00032412);(376.854755,0.0002888);(376.957563,0.00012813);(377.034494,0.00010135);(377.966548,0.00090266);(378.849365,0.00775047);(378.974181,0.0057466);(379.031848,0.00033477);(379.052461,0.00107953);(379.851289,0.00794547);(380.851646,0.00088478);(380.887174,0.00131356);(381.848137,0.00011051);(382.976816,0.00018608);(388.95829,0.00624281);(388.982565,0.00045115);(389.966875,0.00139621);(390.974527,0.04543272);(391.978106,0.00017106);(392.864093,0.00029001);(393.012828,0.00273676);(393.764622,0.00015138);(393.867341,0.0001707);(403.945892,0.00373358);(404.953789,0.00814045);(404.9888,0.00036048);(405.960076,0.00074922);(406.207475,0.00014265);(406.967632,0.00990551);(406.995116,0.00018269);(407.978068,0.00966549);(408.984639,0.04338369);(411.024007,0.00049522);(417.941293,0.0002343);(418.267842,0.00016776);(419.779039,0.00018864);(419.851969,0.00012469);(420.370538,0.00031264);(421.043568,0.00034781);(447.345791,0.00022163);(452.185767,0.00014054);(459.542746,0.00017671);(459.796182,0.00019778);(466.057726,0.00020969);(472.002652,0.00022655);(479.297762,0.00085419);(481.26184,0.03822993);(482.265754,0.00510898)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(43.01838972,0.7478572013);(73.0289544,0.6688558016);(85.0289544,0.3647173304);(103.0395191,0.8888864146);(105.0551691,0.3376256393);(125.023869,2.137350697);(127.0395191,0.4619126619);(133.0500838,0.4957574275);(145.0500838,0.52915175);(161.0449984,0.3476004649);(163.0606485,3.157249097);(181.0712131,0.6496298822);(289.0348276,0.4941862247);(301.0348276,10.86512084);(301.0348276,0.9975594655);(303.0504777,1.322399772);(317.0297422,0.6452060979);(319.0453923,35.21413446);(323.0766924,0.4467984824);(325.0923425,0.4467984824);(327.1079926,0.4467984824);(389.0508716,0.3118441719);(419.0614363,0.3942065717);(421.0770864,0.3074500217);(445.0770864,0.8880558738);(445.0770864,0.4766862683);(451.087651,0.3336871255);(463.087651,3.464357619);(463.087651,11.66622278);(463.087651,0.7804900489);(481.0982157,19.71140284)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(43.01838972,1.642277845);(45.03403978,0.6951147305);(125.023869,4.542501354);(127.0395191,0.6702767749);(145.0500838,3.15095923);(147.0657338,0.4258332931);(153.0187836,0.71152569);(163.0606485,3.871550324);(195.0293483,0.569585504);(261.039913,0.427728819);(275.0191776,0.4486563533);(277.0348276,0.507165387);(287.0191776,0.7361863079);(289.0348276,2.249909811);(301.0348276,6.376866879);(301.0348276,11.91652715);(303.0140922,0.3335401654);(303.0504777,0.8291466228);(317.0297422,1.852003607);(319.0453923,48.37341942);(359.0403069,0.506258052);(361.055957,0.32666031);(419.0614363,0.3880083473);(421.0770864,0.380924044);(445.0770864,1.017700199);(445.0770864,0.373928137);(451.087651,0.732160987);(451.087651,0.3511143046);(463.087651,1.400641976);(463.087651,2.253450992);(481.0982157,1.938377379)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(43.01838972,5.161169635);(45.03403978,1.195607749);(59.01330434,1.003009447);(69.03403978,0.9720856209);(87.00821896,1.671330032);(89.02386902,1.13802474);(101.023869,1.10867633);(103.0395191,1.109896456);(111.0446045,1.827388046);(125.023869,8.626022461);(127.0395191,1.145597467);(137.023869,4.940792009);(139.0395191,5.080975829);(145.0500838,2.340600056);(147.0657338,2.36680567);(149.023869,1.296691884);(153.0187836,10.43168465);(155.0344337,1.486112844);(163.0606485,1.970119925);(261.039913,2.483336377);(263.0555631,1.44544891);(285.039913,1.113256705);(287.0191776,1.498989186);(289.0348276,3.441867464);(301.0348276,13.4985524);(301.0348276,4.985688274);(303.0504777,1.291904756);(317.0297422,1.043380383);(319.0453923,12.02101017);(389.0508716,1.32475207);(421.0770864,0.9792224517)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(43.01838972,0.7485448859);(56.99765427,0.9885099645);(59.01330434,1.041525675);(71.01330434,0.5197228963);(73.0289544,1.28412122);(85.0289544,0.6146244056);(87.00821896,0.8886835754);(89.02386902,2.665348474);(103.0395191,2.794448253);(119.0344337,0.5787769488);(125.023869,1.163762998);(133.0500838,2.207436232);(149.0449984,0.9352645368);(151.0031336,0.5020313878);(161.0449984,2.39401529);(163.0031336,0.5794400954);(179.0555631,3.25348286);(299.0191776,3.758934985);(317.0297422,23.13146939);(325.055957,1.599539678);(327.0716071,0.5883620057);(341.0297422,0.4950419514);(343.0665217,0.6300232755);(353.0508716,0.6160375191);(355.0665217,0.5936292843);(359.0403069,1.627890936);(375.0352216,0.9846435138);(389.0508716,0.7587354237);(449.072001,1.26069845);(461.072001,7.815597175);(479.0825657,32.97965671)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(43.01838972,2.191016377);(45.03403978,0.8173054669);(59.01330434,1.69364379);(71.01330434,0.7681054425);(73.0289544,2.631428928);(75.00821896,0.8128999028);(101.023869,0.8110784794);(103.0395191,1.152655666);(125.023869,1.816115308);(131.0344337,0.943209851);(133.0500838,1.628843952);(149.0449984,0.8189491259);(151.0031336,1.395295793);(161.0449984,6.840616314);(179.0555631,5.067360068);(261.039913,1.352300003);(275.0191776,2.168978392);(299.0191776,10.23041963);(301.0348276,1.667763291);(315.0140922,1.011375361);(317.0297422,37.34818317);(329.0297422,1.341213806);(353.0508716,0.752399807);(359.0403069,1.300294717);(375.0352216,0.9826541834);(389.0508716,0.7997632446);(419.0614363,0.8871926068);(449.072001,1.081252274);(461.072001,4.219026526);(461.072001,1.344119113);(479.0825657,4.124539415)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00273965,2.767310019);(43.01838972,6.451995062);(45.03403978,1.870610018);(56.99765427,1.258917808);(59.01330434,4.258556858);(71.01330434,1.658102905);(73.0289544,2.477690464);(83.01330434,1.113387989);(89.02386902,1.976974076);(103.0395191,1.666843202);(109.0289544,5.621486684);(125.023869,2.747360681);(131.0344337,1.149396396);(135.008219,7.353401986);(137.023869,2.080549517);(147.0293483,1.702483323);(151.0031336,4.257780626);(161.0449984,2.947893632);(165.0187836,2.57691008);(179.0555631,1.62507142);(193.0136983,1.496374388);(219.0293483,1.205921442);(245.0086129,1.729286956);(259.0242629,1.259756022);(261.039913,2.538115692);(273.0035275,1.234077011);(275.0191776,4.670566358);(287.0191776,4.214229537);(299.0191776,6.139880934);(315.0140922,2.852641122);(317.0297422,15.09642779)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(319.04484,100.0);(481.09766,29.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(319.04484,100.0);(481.09766,100.0)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(85.0284,7.0);(319.04484,100.0)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(317.03028,2.0);(479.08311,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(316.02246,26.0);(317.03028,30.0);(479.08311,100.0)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(151.00367,7.0);(271.0248,17.0);(287.01972,14.0);(316.02246,100.0);(317.03028,49.0);(479.08311,17.0)

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Cranberry flavonols Myricetin 3-O-galactosidehumanurineunknown1h-3hNot AvailableNot AvailableC21H20O13480.090390704 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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