metabolite

Showing entry for Kaempferol 3-glucuronide

Identification

PhytoHub ID
PHUB001318
Name
Kaempferol 3-glucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
462.363
Monoisotopic Mass
462.07982602
Chemical Formula
C21H18O12
IUPAC Name
(2S,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
FNTJVYCFNVUBOL-ZUGPOPFOSA-N
InChI Identifier
InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1
SMILES
O[C@@H]1[C@@H](O)[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.96e+00 g/l
LogS (ALOGPS)
-2.37
LogP (ALOGPS)
1.40
Hydrogen Acceptors
12
Hydrogen Donors
7
Rotatable Bond Count
4
Polar Surface Area
203.44
Refractivity
107.16199999999998
Polarizability
41.954681806613856
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.686829748042031
pKa (strongest acidic)
2.7116346228792803
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

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

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(71.01224,0.01601602);(73.02818,0.00500501);(85.02914,0.00700701);(105.03005,0.00600601);(113.02169,0.04404404);(113.0301,0.00700701);(130.08755,0.00800801);(147.04987,0.01201201);(147.08211,0.00900901);(160.27753,0.00500501);(163.50252,0.01601602);(165.02258,0.00800801);(213.05244,0.00500501);(242.05762,0.01301301);(253.46001,0.00600601);(259.52884,0.00900901);(286.99332,0.00600601);(287.01389,0.01301301);(287.05539,1.0);(287.08527,0.00700701);(287.47769,0.00500501);(287.90314,0.00500501);(288.05026,0.02302302);(288.06613,0.11211211);(289.06915,0.01401401);(289.07883,0.01301301);(290.06442,0.00700701);(290.55737,0.00800801);(291.99863,0.00500501);(297.069,0.01001001);(298.50461,0.00700701);(299.05396,0.00900901)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(56.92041,0.04804805);(71.01163,0.09309309);(83.01096,0.11911912);(85.0264,0.24624625);(93.0333,0.06206206);(103.8765,0.06506507);(107.04682,0.08508509);(107.05206,0.10510511);(111.00867,0.05105105);(112.00925,0.09309309);(121.02978,0.22422422);(137.01564,0.06206206);(137.02332,0.14414414);(141.06956,0.08808809);(148.04515,0.05105105);(153.01254,0.48248248);(153.01834,0.66266266);(154.02542,0.0960961);(157.03169,0.05705706);(157.07527,0.06206206);(161.01016,0.06206206);(161.06068,0.0960961);(164.9968,0.04804805);(165.02296,0.0990991);(169.05891,0.06206206);(171.05196,0.0960961);(185.16841,0.09309309);(186.05392,0.0960961);(194.037,0.06806807);(194.84135,0.04804805);(213.04626,0.08808809);(213.05655,0.42542543);(215.06572,0.05905906);(229.02281,0.07107107);(229.05383,0.08508509);(242.03163,0.1021021);(243.0703,0.05705706);(258.04816,0.22122122);(258.05893,0.34834835);(259.05753,0.05705706);(269.9744,0.06806807);(287.04965,1.0);(287.07138,0.11611612);(288.05966,0.07607608)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(85.0259,0.01901902);(89.01649,0.00700701);(100.00979,0.00600601);(105.03478,0.00800801);(114.02769,0.00700701);(115.02876,0.00700701);(121.02361,0.00600601);(131.85489,0.00600601);(137.01122,0.00700701);(141.01912,0.01301301);(159.02698,0.03803804);(165.01808,0.00700701);(166.00542,0.00800801);(187.7798,0.00500501);(213.04442,0.00500501);(242.29662,0.00700701);(265.11548,0.00600601);(281.42072,0.00700701);(284.75992,0.00800801);(286.62488,0.00700701);(286.88724,0.00600601);(287.00507,0.00600601);(287.05365,1.0);(287.08148,0.01401401);(287.20288,0.00500501);(288.02548,0.00500501);(288.04904,0.1041041);(288.06027,0.07807808);(288.07669,0.01801802);(288.30338,0.00500501);(289.05084,0.02202202);(289.0643,0.01701702);(298.11392,0.00600601);(316.99023,0.01301301);(325.06335,0.00800801);(354.06717,0.00500501);(384.16431,0.01301301);(427.07965,0.00500501);(463.07568,0.07007007);(463.09436,0.11011011)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(57.03117,0.01101101);(105.03786,0.00800801);(113.01781,0.01401401);(113.02422,0.01001001);(121.02963,0.01401401);(141.02278,0.00600601);(153.01347,0.01201201);(153.02599,0.00700701);(159.02673,0.01801802);(165.02109,0.02602603);(180.99174,0.00700701);(197.06587,0.00900901);(231.05042,0.01101101);(241.04907,0.01601602);(265.77234,0.01101101);(273.05939,0.00600601);(277.28592,0.00500501);(281.10049,0.00500501);(286.81644,0.00800801);(287.0011,0.02502503);(287.02704,0.05805806);(287.05359,1.0);(287.0889,0.00600601);(288.05731,0.18418418);(289.0578,0.02302302);(289.07214,0.03703704);(289.2771,0.00600601);(301.12787,0.00500501);(302.38968,0.00600601);(310.05206,0.00600601);(330.08893,0.00900901);(463.08353,0.08308308)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(69.0023,0.07207207);(73.02573,0.05105105);(77.03533,0.04304304);(85.03134,0.05305305);(95.01781,0.04504505);(105.03452,0.06806807);(107.04776,0.07207207);(109.02975,0.04904905);(111.00362,0.05505506);(111.01541,0.04004004);(113.02148,0.09109109);(121.02642,0.19119119);(133.02116,0.06206206);(136.013,0.07007007);(136.97098,0.04704705);(137.02573,0.05105105);(139.05228,0.03603604);(145.0661,0.08908909);(147.03952,0.07007007);(153.01793,0.30630631);(154.02254,0.13813814);(155.01598,0.08108108);(157.0616,0.17717718);(165.01195,0.08508509);(165.01874,0.20920921);(175.06915,0.04704705);(177.01321,0.04504505);(183.04298,0.06406406);(185.05977,0.04304304);(189.056,0.07007007);(203.04085,0.06006006);(213.04684,0.04304304);(214.04131,0.04504505);(214.05154,0.04304304);(216.04254,0.04004004);(217.05063,0.04904905);(229.04915,0.04304304);(229.06371,0.04304304);(231.07176,0.03603604);(241.04266,0.11911912);(243.07207,0.07707708);(258.05948,0.04004004);(285.03485,0.06806807);(287.03317,0.04304304);(287.05646,1.0);(288.05673,0.11311311);(288.08844,0.08908909)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(67.01972,0.15115115);(68.99535,0.04904905);(95.01472,0.09109109);(101.01546,0.05305305);(109.02737,0.04904905);(111.00731,0.06406406);(115.05434,0.04704705);(121.02781,0.1001001);(131.04916,0.08208208);(133.0262,0.07607608);(134.03983,0.07807808);(137.01996,0.15815816);(138.01944,0.05305305);(145.0578,0.04904905);(148.04285,0.03803804);(153.01767,0.45145145);(153.02344,0.12412412);(157.06499,0.17317317);(160.87199,0.03803804);(165.01302,0.19319319);(165.01981,0.08208208);(167.04211,0.04704705);(185.05251,0.17817818);(185.06468,0.04704705);(186.32457,0.06206206);(201.05035,0.04404404);(213.04562,0.06406406);(213.0558,0.05605606);(214.06825,0.05305305);(216.12524,0.03803804);(217.06036,0.06206206);(239.67407,0.11611612);(241.05769,0.0960961);(258.03528,0.05305305);(258.05197,0.04904905);(258.06119,0.04204204);(259.04224,0.06906907);(259.06387,0.04004004);(269.05734,0.06706707);(270.30927,0.0960961);(285.0278,0.04404404);(286.98251,0.08008008);(287.01224,0.07607608);(287.05261,1.0);(287.08035,0.07307307);(288.043,0.08408408);(288.05484,0.07607608)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(117.02431,0.01401401);(141.01575,0.01101101);(159.02388,0.00700701);(159.03398,0.00600601);(194.22061,0.00700701);(253.44923,0.01101101);(282.15698,0.00600601);(285.67822,0.00600601);(287.0528,1.0);(287.1004,0.00600601);(288.0433,0.01501502);(288.05984,0.0980981);(288.06851,0.04304304);(289.0408,0.01201201);(289.06311,0.02602603);(290.0657,0.00800801);(292.16739,0.00700701);(301.61612,0.00600601);(304.6546,0.00800801);(311.5484,0.00600601);(335.20767,0.01201201);(384.08951,0.01001001);(445.08804,0.00800801);(463.05368,0.02902903);(463.08676,0.80980981);(463.11823,0.01201201)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(73.0304,0.02402402);(85.0293,0.05905906);(95.0133,0.01101101);(113.0243,0.04804805);(121.0294,0.03103103);(137.0225,0.01201201);(141.0182,0.01501502);(153.0188,0.05505506);(159.0289,0.01901902);(165.0189,0.02902903);(207.0332,0.01101101);(213.0551,0.01901902);(241.0515,0.01101101);(258.055,0.01301301);(287.0553,1.0);(288.0596,0.02702703);(463.0876,0.06806807)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(159.0238,0.01201201);(160.0334,0.00800801);(287.02151,0.03503504);(287.05371,1.0);(287.08374,0.00700701);(287.94092,0.01201201);(288.02676,0.00600601);(288.03766,0.02002002);(288.05945,0.21221221);(289.05298,0.01301301);(289.06305,0.01901902);(290.06018,0.00600601);(290.7778,0.00800801);(311.05682,0.00700701);(354.70514,0.00700701);(389.5184,0.00800801);(390.07471,0.00600601);(425.00174,0.00700701);(459.70795,0.00600601);(461.96616,0.00800801);(463.0275,0.01601602);(463.05106,0.02202202);(463.08664,0.74574575)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(73.0316,0.01701702);(85.02141,0.01501502);(99.008,0.01301301);(101.02607,0.01301301);(111.00778,0.01501502);(113.02087,0.06006006);(121.03186,0.01001001);(123.00019,0.00800801);(123.01366,0.00600601);(141.01732,0.02002002);(145.76556,0.00500501);(165.02863,0.00600601);(166.41171,0.00600601);(179.84669,0.01301301);(231.0654,0.01001001);(240.61644,0.00600601);(241.04906,0.01001001);(258.04187,0.00700701);(270.0412,0.00900901);(270.13257,0.00900901);(286.81393,0.00600601);(287.01428,0.02202202);(287.0556,1.0);(288.03183,0.00800801);(288.05365,0.06806807);(288.06293,0.14214214);(288.07907,0.01801802);(288.62308,0.00700701);(289.02628,0.00700701);(289.05933,0.05005005);(289.07474,0.02402402);(289.09427,0.00700701);(290.32373,0.00600601);(297.22311,0.00600601);(299.04599,0.00800801);(299.06299,0.00600601);(311.04272,0.00600601);(315.03638,0.00900901);(329.06253,0.01401401);(337.94107,0.01101101);(347.07089,0.00800801)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(71.01131,0.00900901);(85.0302,0.06606607);(95.01427,0.01101101);(101.02421,0.00900901);(103.03992,0.01701702);(113.02203,0.02702703);(121.02277,0.01201201);(131.02533,0.00900901);(141.02109,0.01001001);(148.05157,0.00800801);(159.01953,0.00800801);(164.99524,0.01501502);(165.02023,0.00800801);(176.08339,0.01701702);(242.05064,0.01201201);(286.98697,0.00900901);(287.01196,0.01101101);(287.05539,1.0);(287.14059,0.00700701);(287.77722,0.01101101);(288.05444,0.12912913);(288.06851,0.13713714);(289.03574,0.00700701);(289.05362,0.02202202);(289.08365,0.01001001);(290.69839,0.00700701);(293.59113,0.00800801);(353.96753,0.00700701);(365.06384,0.01201201)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(71.02092,0.00600601);(85.02112,0.00600601);(85.03239,0.00600601);(111.00806,0.00700701);(113.01662,0.01101101);(113.02905,0.00800801);(121.19949,0.00500501);(123.00806,0.01401401);(137.0233,0.00900901);(141.01384,0.01901902);(141.02071,0.00900901);(153.01855,0.01701702);(175.0195,0.00600601);(208.67287,0.01701702);(213.0369,0.01001001);(213.80258,0.00900901);(217.05135,0.01201201);(241.04482,0.00900901);(247.00479,0.00600601);(250.02989,0.00600601);(269.44244,0.00600601);(287.0228,0.06206206);(287.05338,1.0);(288.05786,0.24324324);(289.05801,0.00900901);(289.07587,0.01201201);(290.06415,0.00600601);(329.07535,0.01401401);(391.0351,0.00800801);(445.09531,0.00600601);(463.06909,0.03603604);(463.09216,0.05705706)
LC-MS/MSLC-ESI-QTOFNegativehighView Spectrum(113.0247,0.12912913);(229.0511,0.14314314);(285.0405,1.0);(461.072,0.32232232)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(144.55713,0.00800801);(195.96974,0.00700701);(286.88174,0.01001001);(287.02725,0.02602603);(287.05682,1.0);(288.04092,0.02302302);(288.05869,0.15515516);(289.05542,0.04804805);(295.14169,0.00700701);(304.07285,0.01001001);(318.15152,0.00600601);(362.35687,0.00600601);(383.07452,0.00800801);(404.76953,0.01801802);(425.97083,0.01401401);(427.07852,0.00700701);(445.0383,0.01001001);(445.09927,0.01401401);(463.00754,0.00700701);(463.03207,0.00900901);(463.08948,0.81381381)
LC-MS/MSLC-ESI-QFTNegativemediumView Spectrum(50.10342,0.00004974);(50.519048,0.00005016);(50.975038,0.00004702);(51.071041,0.00007657);(51.936898,0.00004211);(52.324423,0.00007403);(53.256835,0.00003172);(53.259504,0.0000271);(53.282085,0.00003293);(53.52258,0.00004458);(53.973208,0.00004184);(54.238955,0.000036);(54.492884,0.00004771);(54.507848,0.0000685);(55.017586,0.00018304);(55.612288,0.00003668);(55.982319,0.00004564);(56.286067,0.00005283);(56.37959,0.00004679);(57.033176,0.00449594);(57.3249,0.00002621);(57.664294,0.00004911);(57.697228,0.0000417);(58.021966,0.0000438);(58.057041,0.00004177);(58.305311,0.0000337);(58.414227,0.00004098);(58.496941,0.00006386);(58.906258,0.00006689);(59.012443,0.03638442);(59.94195,0.00004184);(60.015862,0.00011201);(60.516735,0.00003646);(60.543876,0.00003429);(60.60102,0.00002493);(61.367593,0.00004504);(61.461883,0.00002864);(61.478175,0.00003595);(61.761019,0.00002857);(62.25326,0.00004203);(63.327597,0.00004318);(63.928717,0.00004319);(63.933316,0.00002638);(64.370968,0.00006532);(65.760372,0.00004717);(66.855985,0.0000687);(67.017418,0.00009268);(67.343335,0.00004453);(68.9968,0.00016972);(69.018971,0.00004443);(70.298697,0.00004389);(70.327143,0.00003007);(70.370033,0.00004141);(70.633121,0.00004397);(70.700747,0.00002573);(71.012463,0.03430339);(71.0149,0.00009739);(71.13573,0.00005529);(71.384737,0.00005511);(71.654638,0.00003634);(72.010599,0.00004265);(72.015856,0.00019704);(72.861225,0.00002819);(72.991684,0.00267737);(73.028075,0.00230771);(74.469371,0.00002808);(74.893867,0.00007039);(75.007401,0.01474295);(75.023825,0.00005145);(75.132437,0.00003684);(75.671392,0.00003962);(75.737427,0.00004787);(76.5069,0.00005145);(78.914105,0.00003445);(79.95019,0.00002671);(80.328303,0.00002583);(81.272921,0.00003719);(81.416526,0.0000482);(81.732047,0.00004227);(81.910503,0.0000597);(83.012351,0.00041766);(83.248679,0.00003565);(84.053247,0.00003502);(84.178572,0.0000318);(85.028143,0.06072379);(85.244089,0.00002852);(85.477642,0.00002821);(85.781476,0.0000299);(85.956199,0.00004374);(86.031436,0.00160916);(86.634674,0.00004535);(87.007415,0.00643497);(87.207025,0.00003587);(88.010984,0.00007025);(88.830486,0.00006619);(89.023021,0.00442137);(89.724984,0.00004502);(89.976925,0.00003278);(90.601483,0.00003419);(91.358232,0.00004478);(91.750311,0.00004117);(92.040744,0.00003653);(92.171262,0.00004452);(92.569254,0.00003867);(94.125778,0.00006954);(94.495296,0.00004832);(94.93513,0.0000686);(94.979582,0.00008311);(95.01251,0.02789387);(95.210379,0.00004826);(96.01582,0.00032282);(96.95877,0.00002912);(99.007478,0.02380578);(99.699428,0.00004596);(99.801067,0.00002811);(99.882423,0.00003728);(100.010864,0.0001459);(100.255492,0.00004495);(100.912945,0.00003549);(101.02308,0.00055716);(101.530914,0.00003931);(101.855614,0.00005127);(102.060594,0.0000305);(102.377601,0.00006745);(103.002413,0.01307654);(103.138015,0.00004332);(104.127001,0.0000407);(104.46865,0.00007334);(104.750996,0.00005009);(106.376641,0.00006774);(106.553088,0.00006185);(107.022288,0.00002565);(107.352426,0.00003092);(107.435576,0.00005573);(107.799702,0.00004444);(110.615784,0.00005819);(111.007499,0.00097338);(112.211717,0.00004984);(112.260986,0.00002731);(112.964598,0.00004279);(113.023155,0.13828652);(114.026547,0.00635459);(115.002454,0.00739312);(115.027491,0.00004773);(115.737992,0.00006782);(117.018103,0.01090034);(117.284892,0.00005583);(118.436959,0.000049);(118.729093,0.00004098);(119.001511,0.00007428);(119.097287,0.0000459);(120.515815,0.00004272);(121.092438,0.00004768);(121.312728,0.0000299);(121.514944,0.00004354);(121.913316,0.00008124);(127.102291,0.0000453);(127.912671,0.00005105);(128.051407,0.00004887);(128.306145,0.00003174);(128.378792,0.00004665);(128.871276,0.00003281);(129.018175,0.01058516);(129.322737,0.00009446);(129.408743,0.00004663);(130.021681,0.00010709);(132.094405,0.00007717);(132.762629,0.00003153);(135.028704,0.01045976);(135.300942,0.0000442);(136.022151,0.00004068);(136.03218,0.00017803);(136.632101,0.00003305);(137.985646,0.00004569);(141.342112,0.00004378);(142.981798,0.00004005);(146.335047,0.00006173);(146.40177,0.00003128);(147.028703,0.00016766);(147.468865,0.00003762);(148.469145,0.00005312);(149.261762,0.00003541);(149.562646,0.00005096);(150.432879,0.00004928);(151.002489,0.00039048);(151.099748,0.00003525);(151.599428,0.00004073);(152.010469,0.00006552);(153.018055,0.00005685);(154.840231,0.00005193);(155.986764,0.00007026);(156.35639,0.0000673);(157.013125,0.00289335);(158.659748,0.00006637);(159.025842,0.00002906);(160.628121,0.00006611);(161.02339,0.00018263);(161.777997,0.00004643);(163.002361,0.00017641);(165.938035,0.00004502);(165.973866,0.00004958);(167.918965,0.00004131);(168.202198,0.00004217);(168.259439,0.00004897);(168.365207,0.00006335);(169.60465,0.00004927);(169.647058,0.00004044);(169.693557,0.00004564);(170.822139,0.00005186);(171.114842,0.00006669);(174.266923,0.00003599);(174.689467,0.00004993);(175.023907,0.02260692);(175.498725,0.00005156);(176.027253,0.00064276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LC-MS/MSLC-ESI-QFTPositivemediumView Spectrum(50.264483,0.00002902);(50.607236,0.00003042);(50.697648,0.00002835);(50.903454,0.00003095);(50.905418,0.0000272);(51.127692,0.00002601);(51.278785,0.00002925);(51.296933,0.0000278);(51.557915,0.00002866);(51.679358,0.00002832);(51.685214,0.00002875);(52.41881,0.00003206);(52.82547,0.00002555);(52.907845,0.00003035);(53.054601,0.00003646);(53.066302,0.00002838);(53.151244,0.00002811);(53.647519,0.00003728);(53.71118,0.00003181);(53.967564,0.00002743);(54.203228,0.00003132);(54.21638,0.00006562);(54.460301,0.00002756);(54.704523,0.00003781);(54.718255,0.00002831);(55.060143,0.00003219);(55.120723,0.00002781);(55.178858,0.00003452);(55.84425,0.00002862);(56.160469,0.00003041);(56.246687,0.00002783);(56.276309,0.00003411);(56.435079,0.00002609);(57.034219,0.00156588);(57.270962,0.00003311);(57.285671,0.00002357);(57.298953,0.00005979);(57.515201,0.00003281);(57.728722,0.00002738);(57.827792,0.00003109);(58.12076,0.00002652);(59.226509,0.00002811);(59.578493,0.00002784);(59.798391,0.00003154);(59.822673,0.00002759);(59.90347,0.00003381);(59.921785,0.00003136);(60.283737,0.00005853);(60.544342,0.00003371);(60.611343,0.00007324);(61.097022,0.00003048);(61.349372,0.00002436);(62.325555,0.0000342);(62.533602,0.00003313);(62.697812,0.00002758);(63.613192,0.00002307);(63.711986,0.00002845);(63.890327,0.0000263);(64.017376,0.00003607);(64.046045,0.00002954);(64.405936,0.00002633);(64.720594,0.00002996);(64.739308,0.00002491);(64.841577,0.00002373);(64.876306,0.00002462);(65.82691,0.00003093);(65.970143,0.00002396);(66.362418,0.00003284);(66.393906,0.00003233);(66.916972,0.00002758);(67.177801,0.00003048);(67.320655,0.00003083);(67.361785,0.00002704);(67.497617,0.00002703);(67.657185,0.00002377);(68.225541,0.00002699);(69.034137,0.00073631);(69.362884,0.0000297);(69.393086,0.00003065);(69.556636,0.00002331);(70.121034,0.00002874);(70.711936,0.00007942);(71.013449,0.0081425);(71.214443,0.00003157);(71.290204,0.00002615);(71.724539,0.00003258);(71.907589,0.00002486);(72.792474,0.00003018);(73.029082,0.01485073);(73.105524,0.00002902);(73.733795,0.00003168);(73.766068,0.00003572);(73.889719,0.00003057);(73.901159,0.00003248);(74.074156,0.00002714);(74.14645,0.00003379);(75.01971,0.00002709);(75.044656,0.00092579);(75.861581,0.00002736);(75.86932,0.0000309);(77.436195,0.00004035);(77.887257,0.00002656);(79.021816,0.00364236);(79.301321,0.00002614);(80.253452,0.00002641);(80.701585,0.00002661);(80.950483,0.00002855);(81.083929,0.00002716);(81.649226,0.0000294);(81.951726,0.00002712);(82.470277,0.00006829);(82.908029,0.00003595);(83.299383,0.00003084);(83.456774,0.0000274);(83.772945,0.00003157);(84.448381,0.00002666);(85.006448,0.00003144);(85.028989,0.0508314);(85.110691,0.00005549);(85.796915,0.00002707);(86.032275,0.00118802);(86.491396,0.00003154);(87.04454,0.00088408);(87.55087,0.00006514);(87.82734,0.00003435);(88.413726,0.00003061);(89.023814,0.00007025);(89.060181,0.00277899);(89.067572,0.00002709);(89.225706,0.00003228);(89.316395,0.00002937);(89.703553,0.0000303);(89.989521,0.00002853);(90.209468,0.00002941);(90.307811,0.00003329);(90.319174,0.0000279);(90.593471,0.00004428);(90.897853,0.00002464);(91.451385,0.00002835);(91.616158,0.00003323);(91.790257,0.00003057);(93.172094,0.00003188);(93.44162,0.00006892);(94.242664,0.00002806);(94.280971,0.00003667);(95.013155,0.00003724);(95.495769,0.00003936);(95.568627,0.00002759);(97.028786,0.00450111);(97.167388,0.00003039);(97.472289,0.00003272);(97.521487,0.0000328);(98.121611,0.00002636);(99.008016,0.00328145);(99.195485,0.00003049);(99.488614,0.0000989);(99.576844,0.00007347);(100.546405,0.00002589);(101.023692,0.00222261);(101.060129,0.00010149);(101.140153,0.00003168);(101.530175,0.00002525);(101.778319,0.00003158);(102.055505,0.00003398);(102.661897,0.00003596);(102.696895,0.00003181);(102.747493,0.00002822);(103.039369,0.007773);(103.043135,0.00003018);(103.278539,0.00003382);(103.458893,0.00002742);(104.197905,0.00002696);(105.146089,0.0000328);(105.501246,0.00002936);(106.261011,0.00003148);(107.223782,0.0000352);(108.667693,0.00003714);(110.156123,0.00003631);(110.394692,0.00003348);(110.568902,0.00002931);(111.085477,0.00002925);(111.331546,0.00002838);(112.794723,0.00002628);(113.023576,0.04179458);(113.651751,0.00002536);(114.026861,0.00132743);(114.04362,0.00002816);(115.039592,0.00003123);(116.051152,0.00003585);(116.429907,0.0000303);(117.011481,0.00003215);(117.018397,0.00163507);(117.52504,0.00002958);(118.737768,0.0000615);(118.861956,0.0000299);(119.13656,0.0000368);(119.492097,0.00004085);(119.916105,0.00002819);(120.258166,0.00003048);(120.760198,0.0000347);(121.221044,0.00003062);(121.332306,0.00003619);(121.699231,0.00003941);(122.060691,0.00002928);(122.373009,0.00002718);(124.4957,0.00003242);(125.030006,0.00003401);(125.522182,0.00002724);(125.607413,0.0000345);(126.540283,0.00002959);(127.470636,0.00003197);(127.770319,0.00002449);(129.424254,0.00003751);(129.886824,0.00003306);(130.932554,0.00003542);(131.033925,0.02299728);(131.0700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LC-MS/MSLC-ESI-QFTNegativemediumView Spectrum(50.248001,0.00008721);(50.358893,0.00008312);(50.527206,0.00009891);(51.081273,0.00009723);(51.626729,0.00011491);(51.664158,0.00009924);(52.119597,0.00019926);(52.136566,0.00018663);(52.700818,0.00015161);(52.926841,0.00009596);(53.167632,0.00005392);(53.396539,0.00021489);(53.660623,0.00009538);(53.76549,0.0002415);(55.017518,0.00048044);(55.067634,0.00018479);(55.203737,0.00022375);(55.584186,0.0000894);(55.879632,0.00022473);(56.10801,0.00007835);(56.345275,0.0001516);(56.413666,0.00017717);(56.500507,0.0001635);(56.642119,0.00022808);(57.033173,0.00996535);(57.305831,0.00011823);(57.654668,0.00008819);(57.962921,0.00008176);(59.012446,0.05464131);(59.744719,0.00010592);(59.932704,0.00008924);(60.209851,0.00009934);(60.456497,0.00021046);(62.830791,0.00015012);(63.419198,0.000158);(63.591974,0.00008342);(64.184984,0.00009263);(64.188336,0.00014978);(64.935267,0.00025429);(65.101279,0.00010931);(65.514792,0.00016922);(65.863953,0.00024081);(66.041529,0.00023389);(66.281913,0.00009786);(67.084581,0.00014024);(67.19542,0.00023015);(67.277697,0.00010146);(67.777631,0.0000937);(68.25184,0.00008644);(68.996834,0.0008034);(69.838555,0.00010021);(70.335732,0.00010849);(70.625153,0.00009635);(70.740035,0.00031664);(71.012465,0.05218597);(71.060859,0.00015839);(71.61187,0.00014512);(71.744065,0.00027023);(71.856923,0.00013382);(72.046291,0.00010476);(72.743861,0.00010594);(72.854153,0.00019506);(72.991672,0.00383636);(73.028084,0.00414224);(73.736482,0.00024181);(73.974387,0.00013598);(75.007407,0.02069771);(76.357402,0.00025496);(76.816541,0.00015756);(77.463934,0.00008927);(78.610522,0.00014068);(79.072305,0.00011645);(82.727036,0.000169);(82.784371,0.00011076);(82.889922,0.00016448);(83.012436,0.0012278);(83.081186,0.00015102);(83.637699,0.00006498);(84.149332,0.00014438);(84.602868,0.00010395);(84.833125,0.00021285);(85.028144,0.08919933);(86.011865,0.00006092);(86.031436,0.0013965);(86.610798,0.00017339);(86.825717,0.00015758);(87.0074,0.01324461);(87.400137,0.00015049);(88.603452,0.00010305);(89.023041,0.00479095);(89.089999,0.00009912);(91.826488,0.00012103);(92.168345,0.00015715);(93.033213,0.00046508);(93.552895,0.00014683);(93.585923,0.00005829);(93.970198,0.0001896);(94.621517,0.00015111);(94.786218,0.00009862);(94.830961,0.00011115);(95.012515,0.0282981);(95.762139,0.00014147);(95.775954,0.00008678);(95.88088,0.00009074);(96.016175,0.00016853);(96.285867,0.00023296);(97.696003,0.0001478);(97.94011,0.00008498);(99.007482,0.03176293);(100.066938,0.00009669);(100.34435,0.00015951);(101.023115,0.00033106);(101.851065,0.00018626);(101.895705,0.00010299);(102.428406,0.0000985);(102.614755,0.00008688);(102.632597,0.00018621);(103.002393,0.01015931);(103.325773,0.00015132);(103.536716,0.00010511);(103.797001,0.00009263);(104.68267,0.00015189);(107.012455,0.00014994);(107.907567,0.00010554);(107.971977,0.00009022);(108.603574,0.00014009);(110.381012,0.00011371);(110.406822,0.00016623);(111.00748,0.00049944);(113.023151,0.06635033);(114.026565,0.00091198);(115.002445,0.00807868);(115.223142,0.00012272);(117.01812,0.01087056);(117.47111,0.00009202);(117.626006,0.00009378);(119.061614,0.00015286);(121.32599,0.00015867);(122.36104,0.00025892);(124.315543,0.00009411);(124.918038,0.00013736);(127.007689,0.00009674);(129.018218,0.00813348);(130.327323,0.00014648);(130.407858,0.00012316);(132.803594,0.00010968);(134.897282,0.00026803);(135.007393,0.00068018);(135.028695,0.01339154);(135.04388,0.00012395);(136.512925,0.00012269);(136.667522,0.00014817);(136.757468,0.00005896);(137.089798,0.00011438);(141.206126,0.0001725);(143.295443,0.00017826);(145.028293,0.0002102);(147.459995,0.00022591);(151.002651,0.01151415);(152.011103,0.00013017);(155.129075,0.00023221);(155.379541,0.00018156);(156.042123,0.00021156);(157.410441,0.00005704);(157.494881,0.00009771);(158.2175,0.00017222);(159.33425,0.00009585);(159.647551,0.00005837);(160.016451,0.00017317);(160.151493,0.00010829);(161.023551,0.00026147);(161.153944,0.00011661);(162.219231,0.00015266);(163.002576,0.01142726);(165.01822,0.00034883);(166.778116,0.00021026);(169.065109,0.00081973);(169.334197,0.00016297);(169.92393,0.0000921);(171.044005,0.00015911);(174.567539,0.00009411);(175.023885,0.00138163);(177.11242,0.00017992);(177.992206,0.00006159);(179.034632,0.00006071);(182.907448,0.00022101);(185.059867,0.00081235);(185.801591,0.00008902);(186.458822,0.00006338);(187.039354,0.00182921);(187.237831,0.00008976);(189.054861,0.00378557);(195.04436,0.00067754);(195.689749,0.00014202);(197.060176,0.00584917);(197.971489,0.0000892);(198.698923,0.00020841);(199.016347,0.00025125);(199.039388,0.00410224);(203.922261,0.0002392);(207.327713,0.00015049);(211.03929,0.00158265);(213.055116,0.01220399);(213.69312,0.01613795);(213.714083,0.00012265);(214.058527,0.0007499);(219.386081,0.00010048);(221.950816,0.00015308);(222.197283,0.00022423);(222.222753,0.00008515);(223.039498,0.00097058);(223.309915,0.00017267);(227.034544,0.0013652);(228.602622,0.00013173);(229.050162,0.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LC-MS/MSLC-ESI-QFTNegativehighView Spectrum(50.069705,0.000225);(50.275356,0.00018477);(50.370724,0.00027081);(50.41367,0.00018272);(51.013895,0.00020633);(51.140536,0.00020007);(51.16546,0.00029243);(51.41022,0.00040531);(51.50968,0.00032412);(51.642707,0.00022678);(52.223736,0.00025884);(52.622443,0.00027529);(53.039623,0.0003158);(53.160559,0.00022399);(53.247201,0.00016297);(53.427905,0.00032485);(54.085578,0.0001035);(54.187397,0.00024718);(54.308184,0.00028255);(54.825331,0.00018551);(55.009048,0.00020669);(55.017516,0.0013164);(55.163424,0.00018607);(55.387812,0.00023611);(55.492627,0.00016539);(55.529777,0.00023401);(55.624341,0.0002361);(55.952765,0.00027711);(56.046682,0.00020357);(56.39236,0.00013434);(56.633407,0.00025618);(57.033174,0.02349594);(57.449675,0.00037431);(57.793377,0.00040866);(58.192808,0.00011246);(58.602488,0.00016153);(58.664884,0.00027376);(58.901979,0.00015184);(59.012442,0.10940513);(59.061617,0.00019441);(60.015782,0.00038699);(60.502874,0.00010043);(60.695827,0.00018391);(61.474239,0.00040594);(61.490269,0.00014762);(62.34202,0.00030029);(62.709606,0.00031223);(62.714178,0.0001216);(63.022671,0.00289538);(63.045799,0.00039096);(65.001978,0.00032407);(65.330287,0.00016595);(65.46351,0.0002757);(65.902695,0.00046807);(66.244986,0.00011463);(66.616352,0.00012265);(66.794095,0.00044096);(66.982647,0.0001832);(67.017509,0.00161753);(67.118853,0.00018536);(67.224857,0.0002543);(67.692485,0.00028782);(67.84528,0.00016185);(68.440459,0.00018615);(68.996823,0.00177241);(69.363725,0.00022857);(69.573081,0.00015294);(69.963365,0.00044277);(70.08323,0.00020212);(70.80072,0.00036858);(71.012461,0.11894341);(71.722096,0.00019308);(72.015802,0.00022622);(72.118032,0.00027125);(72.242173,0.00031021);(72.460064,0.00043758);(72.732124,0.00020133);(72.843442,0.00037014);(72.99166,0.01150526);(73.028076,0.00625482);(73.345416,0.00030554);(73.765137,0.00019454);(73.826693,0.00022943);(75.0074,0.03505953);(75.20465,0.00032233);(76.083689,0.00043176);(78.166126,0.00019357);(78.214871,0.00043392);(78.3109,0.00028279);(78.532224,0.00018565);(79.393899,0.00021543);(79.477113,0.00025573);(79.621141,0.00011889);(80.175244,0.00027216);(80.599615,0.00022032);(81.262955,0.00018002);(81.572175,0.0001185);(82.402743,0.00041728);(83.012407,0.00770868);(83.783748,0.00012898);(83.803023,0.00043405);(84.020243,0.00020599);(84.13608,0.00021999);(84.150271,0.00020927);(84.684742,0.00039225);(84.791482,0.00018981);(84.902459,0.00058788);(85.028142,0.14224459);(85.269029,0.00020679);(86.031484,0.00131882);(86.668852,0.0005155);(86.701424,0.00023098);(87.007439,0.03020759);(87.751303,0.0001009);(87.871934,0.00041942);(88.908742,0.00023674);(89.023058,0.00866026);(89.677158,0.00019042);(91.01761,0.0009906);(91.036806,0.00028641);(91.075176,0.00027013);(91.117172,0.00028809);(91.336208,0.00018417);(91.392248,0.00035334);(91.458163,0.00043392);(93.033209,0.01710627);(93.716874,0.00020619);(93.872401,0.00030062);(95.012514,0.0347853);(95.371655,0.00018719);(95.866033,0.00025721);(96.68726,0.00020035);(97.761969,0.00016092);(98.339909,0.0001839);(98.916303,0.00019266);(99.007488,0.05357836);(99.027971,0.00030793);(99.44297,0.00037848);(99.577148,0.00028013);(100.010773,0.00060463);(101.023066,0.00016848);(102.037637,0.00016517);(103.002403,0.01050937);(103.024618,0.0001833);(103.694843,0.00018529);(104.424968,0.00017402);(104.657316,0.00048596);(105.204389,0.00028914);(105.262214,0.00019754);(105.716049,0.00043853);(106.199023,0.00018164);(107.012551,0.02041773);(108.382292,0.00039398);(109.028301,0.00513283);(109.361051,0.00018348);(111.007473,0.00086726);(111.967729,0.00021021);(112.938286,0.00018216);(113.023172,0.04227741);(113.841526,0.00022111);(114.033132,0.00022777);(114.756463,0.00023228);(115.002461,0.00792998);(116.03587,0.00022987);(117.018111,0.0118161);(118.169648,0.0002009);(119.540708,0.00023228);(119.75936,0.00019543);(122.379671,0.00027227);(123.340061,0.00050372);(126.208983,0.00028767);(127.573255,0.00025761);(128.115938,0.00017523);(129.018213,0.00300704);(130.040939,0.00021319);(134.476114,0.00021183);(134.930892,0.00030113);(135.007582,0.02192203);(135.028748,0.0205514);(135.043913,0.00017524);(135.794964,0.00033638);(136.015363,0.00042853);(136.211089,0.00020282);(136.320657,0.00020641);(137.023301,0.00040539);(139.047522,0.00046358);(139.083659,0.000202);(139.112782,0.00021468);(141.070056,0.00044395);(141.087512,0.00023042);(141.366486,0.00031729);(143.049065,0.00574619);(143.167704,0.00018976);(143.499488,0.00019273);(144.384467,0.00022524);(145.028434,0.00180733);(145.064652,0.00111812);(146.031543,0.00028199);(146.733239,0.00042366);(147.459315,0.00019303);(149.049525,0.00023888);(149.297616,0.00022287);(149.451878,0.00019819);(151.002606,0.03949216);(151.304472,0.00026659);(151.56351,0.00022176);(152.18312,0.00034357);(153.018165,0.00479646);(154.041282,0.00119931);(155.226029,0.00011424);(157.064636,0.00175386);(158.67808,0.00049786);(159.044071,0.01105196);(159.177783,0.00030291);(160.911742,0.00020869);(161.023241,0.0028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LC-MS/MSLC-ESI-QFTPositivemediumView 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LC-MS/MSLC-ESI-QFTPositivehighView Spectrum(50.232784,0.00008866);(50.536741,0.00006523);(50.898059,0.0000825);(51.156541,0.00008946);(51.548154,0.00007085);(51.917691,0.00009291);(52.137608,0.00007175);(52.402739,0.00006164);(52.54806,0.00007687);(52.963782,0.00007356);(53.476399,0.0000814);(53.720043,0.00006883);(53.93178,0.00007752);(53.964855,0.00008392);(54.054937,0.00006975);(54.101929,0.00006278);(54.555999,0.00006995);(54.815528,0.00008718);(54.827031,0.00008243);(55.018545,0.00051348);(55.124936,0.00007533);(55.189767,0.00007327);(55.772917,0.00007575);(56.620587,0.00007011);(56.727634,0.00009531);(57.034235,0.01511545);(57.067479,0.00006794);(57.070491,0.00007084);(57.315056,0.00007794);(57.590175,0.00007216);(57.961615,0.00007099);(58.071894,0.00006788);(58.372712,0.00007432);(58.549479,0.00007573);(59.06719,0.00007693);(59.102101,0.00006988);(59.470249,0.00009967);(59.582405,0.00009639);(60.164002,0.00005965);(60.37151,0.00007866);(60.383621,0.00007114);(60.746254,0.00007782);(60.7864,0.00015949);(60.906162,0.00010359);(61.01137,0.0021546);(61.188699,0.00018609);(62.55304,0.00007621);(62.977512,0.00009898);(63.445224,0.00009697);(64.365218,0.00007813);(64.382531,0.00006627);(65.096966,0.00007984);(65.126161,0.00010629);(65.346947,0.00009106);(65.516229,0.00008776);(65.977998,0.00007122);(66.022252,0.00008397);(66.38267,0.00006238);(66.423337,0.00018827);(67.21564,0.00006675);(67.515517,0.00006999);(67.896658,0.00009129);(67.929881,0.00007051);(68.197413,0.00006777);(68.558105,0.00007586);(68.752257,0.00007698);(68.786185,0.00006996);(68.972687,0.00010965);(69.034169,0.00486602);(69.611813,0.00007233);(69.883594,0.0001024);(69.974935,0.00006891);(70.090706,0.0000733);(70.130414,0.00006976);(70.227567,0.00007644);(70.504937,0.00006635);(70.711657,0.00007747);(70.92338,0.00009751);(71.010571,0.00006642);(71.013436,0.02184493);(71.430663,0.00006931);(71.437454,0.00009248);(71.650408,0.00007696);(71.888921,0.00007438);(72.293176,0.00006839);(72.641921,0.00006581);(73.029081,0.04739232);(73.257404,0.00008451);(73.308493,0.00020414);(73.815425,0.00007411);(74.032474,0.00037998);(74.294845,0.00009357);(74.749341,0.00007202);(75.044658,0.00369912);(75.521782,0.00006986);(76.168304,0.00007531);(76.545169,0.00009171);(76.562143,0.00007326);(77.053951,0.00008256);(77.086635,0.00006927);(77.40095,0.0000903);(77.888735,0.00007632);(78.071802,0.00008705);(79.021823,0.003475);(79.400711,0.00008156);(79.624558,0.00007543);(79.693573,0.00007827);(80.121189,0.00007989);(80.474378,0.00007836);(80.489545,0.00008838);(80.83601,0.00007066);(81.070575,0.00009495);(81.084377,0.0000685);(81.593654,0.00017772);(81.663894,0.00007297);(81.979698,0.00008083);(82.935248,0.00007177);(82.990606,0.00008355);(83.013279,0.00114938);(83.250296,0.00007195);(83.647039,0.000075);(83.840424,0.00006591);(83.928726,0.00007018);(84.419523,0.00008195);(84.742977,0.00009816);(84.818946,0.00010338);(85.028988,0.1147331);(85.032237,0.0001111);(86.032305,0.00215062);(87.044534,0.00133043);(87.150307,0.00010008);(88.198283,0.00009535);(88.318305,0.00009183);(89.023871,0.00008492);(89.06015,0.00280241);(89.384711,0.00009934);(89.510367,0.00008045);(89.673039,0.00006903);(89.766389,0.00009744);(91.05763,0.00006815);(91.240744,0.00007105);(91.298473,0.00006755);(92.011761,0.00007918);(92.509395,0.00007852);(93.605465,0.00007001);(93.727706,0.000073);(93.846392,0.00008007);(93.893446,0.00007847);(93.982433,0.00009006);(94.092454,0.0000718);(94.129723,0.00007497);(94.218604,0.00007196);(95.013209,0.0146223);(95.577117,0.00009721);(95.796377,0.00010649);(95.968005,0.00008256);(96.017054,0.00008985);(96.296103,0.00007608);(96.506281,0.00007481);(96.999034,0.00006837);(97.028869,0.00381153);(97.076067,0.00007044);(97.294559,0.00007041);(97.295154,0.0000714);(98.384834,0.00008821);(98.733351,0.00046387);(99.008064,0.00926106);(99.244052,0.00008888);(99.694095,0.00007354);(99.912854,0.00008407);(101.02369,0.0087279);(101.252832,0.00006904);(101.419348,0.00006857);(102.185844,0.00007424);(102.645543,0.00007896);(102.716047,0.00008095);(103.00097,0.00007502);(103.03933,0.00736021);(106.115803,0.00008158);(106.371557,0.00008157);(106.427606,0.00006903);(106.580485,0.0000954);(107.049689,0.00007756);(107.273386,0.00007545);(108.348938,0.00009321);(109.045714,0.00007236);(109.424756,0.00009859);(109.570912,0.00008446);(109.919213,0.00007202);(110.054217,0.00010778);(110.823773,0.0000884);(111.007836,0.00138598);(111.366249,0.0000783);(111.475814,0.00007469);(111.600195,0.00018599);(112.075789,0.0000932);(113.023624,0.05422222);(114.026947,0.00107522);(114.203905,0.00008106);(114.375922,0.00007164);(114.541128,0.00008635);(114.607381,0.00008221);(115.162381,0.00008091);(115.707179,0.00008299);(116.110657,0.00008704);(116.368613,0.00007645);(118.2423,0.000074);(119.004076,0.00009612);(119.420077,0.00009542);(120.964217,0.00007168);(121.028546,0.00854858);(122.38554,0.00009201);(123.827746,0.0000719);(124.039836,0.00006872);(124.121406,0.0001282);(124.647925,0.00006254);(126.353801,0.00007741);(126.412108,0.00007684);(128.078293,0.00009783);(128.910257,0.00007068);(129.291931,0.00010111);(130.348826,0.00007688);(130.890414,0.00007179);(131.033907,0.01877082);(131.132611,0.00008065);(131.886995,0.00007458);(131.977446,0.00007115);(132.036962,0.00008723);(132.999329,0.0000884);(133.028202,0.00017107);(133.085981,0.00007764);(135.587684,0.00009357);(136.294759,0.00011204);(137.023065,0.00022938);(138.399317,0.00007015);(139.026517,0.00009333);(139.232665,0.00008961);(141.018164,0.02039748);(141.91336,0.00007335);(143.268464,0.00007531);(143.361291,0.00008447);(143.422991,0.00007724);(144.67283,0.00007451);(147.044041,0.00022979);(147.889079,0.00007288);(148.916193,0.00008266);(148.971441,0.00017521);(149.059522,0.00010501);(149.527307,0.00008341);(150.762398,0.00010699);(152.611707,0.00007816);(153.018131,0.00910759);(153.670848,0.00007218);(155.09948,0.00008235);(155.568778,0.00007815);(156.01536,0.00008116);(157.064877,0.00020117);(158.350404,0.00006457);(159.028695,0.00027195);(160.899088,0.00007699);(163.038535,0.00027618);(163.461954,0.00010446);(163.573417,0.00010231);(163.60472,0.00007856);(165.01813,0.00715799);(168.700923,0.00012297);(170.027293,0.000102);(171.457958,0.00008589);(174.369959,0.00011076);(175.615321,0.00008357);(179.265701,0.00010852);(180.211531,0.00008668);(182.345356,0.00006571);(183.028848,0.00147764);(189.535914,0.00009247);(189.906142,0.00006771);(192.380437,0.0001089);(192.55395,0.00006837);(193.950627,0.00011369);(194.098297,0.00008684);(196.006045,0.00009354);(197.662724,0.00021975);(199.922608,0.00022041);(201.566571,0.00007574);(203.184924,0.00007528);(206.010056,0.00007681);(207.459459,0.00010876);(211.179304,0.00007744);(212.422691,0.00007744);(213.054375,0.0032752);(213.399766,0.00006733);(213.448272,0.00007758);(220.441412,0.00209514);(225.481156,0.00009601);(227.977473,0.00007335);(228.90346,0.0000793);(229.254559,0.00009621);(230.446671,0.00008681);(231.065027,0.00183969);(232.608119,0.00008806);(233.460238,0.00008207);(234.593363,0.00007571);(239.305007,0.00006852);(241.049266,0.00243021);(242.18274,0.00008672);(243.318443,0.00008526);(249.7713,0.00018444);(250.068326,0.0000823);(251.95729,0.00009137);(252.217953,0.00008506);(252.484769,0.00007575);(252.894925,0.0000839);(254.134418,0.00007622);(256.877317,0.00007033);(257.044855,0.00008633);(258.052175,0.00223266);(259.059231,0.00021903);(265.48959,0.00009503);(266.340089,0.00007265);(267.374456,0.00010555);(269.044087,0.00009233);(269.29095,0.00007412);(270.811311,0.00006967);(271.059927,0.01353474);(272.063408,0.00209295);(278.095132,0.00009486);(278.878156,0.00007748);(282.501102,0.00007316);(283.060277,0.000577);(285.075526,0.005217);(286.046961,0.01063279);(286.078732,0.00057646);(287.054622,1.0);(287.458927,0.00009487);(288.057956,0.15541996);(288.199845,0.00008197);(289.060296,0.01333104);(291.640636,0.00008499);(295.057949,0.0000833);(295.837958,0.00008156);(297.80187,0.00009613);(299.054948,0.00031566);(300.060917,0.00011637);(301.070159,0.0294297);(302.073545,0.00227904);(303.04915,0.00039651);(307.17141,0.00008504);(309.023625,0.00007863);(311.054852,0.00010114);(313.033556,0.000118);(316.937716,0.00007846);(319.038692,0.00007383);(320.129939,0.00008408);(321.219067,0.00010904);(326.007305,0.00007448);(327.035189,0.00050074);(329.06454,0.00017667);(329.176751,0.00011659);(331.842471,0.0000794);(337.047154,0.00010793);(338.309369,0.00021456);(340.373694,0.00008045);(345.045246,0.0323602);(345.066023,0.00012187);(350.740163,0.00009335);(352.280115,0.00011763);(355.493178,0.00008949);(355.647554,0.00008021);(356.076858,0.00007852);(363.055681,0.00897089);(382.578384,0.00008174);(387.03991,0.00009533);(390.025623,0.00095127);(390.802983,0.00008619);(397.420055,0.00007719);(405.048681,0.00739548);(405.518831,0.00007904);(412.139598,0.00009558);(415.693669,0.00009022);(418.454183,0.00014242);(424.557061,0.00010816);(427.340907,0.00008717);(430.945635,0.00008209);(431.271346,0.00009692);(431.882073,0.00011852);(435.622051,0.00007327);(438.060932,0.00011711);(454.137941,0.00009551);(460.263278,0.00008136)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(85.026,0.019);(141.019,0.013);(159.027,0.038);(287.054,1.0);(287.081,0.014);(288.049,0.104);(288.06,0.078);(288.077,0.018);(289.051,0.022);(289.064,0.017);(316.99,0.013);(384.164,0.013);(463.076,0.07);(463.094,0.11)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(117.024,0.014);(141.016,0.011);(253.449,0.011);(287.053,1.0);(288.043,0.015);(288.06,0.098);(288.069,0.043);(289.041,0.012);(289.063,0.026);(335.208,0.012);(384.09,0.01);(463.054,0.029);(463.087,0.81);(463.118,0.012)
LC-MS/MSLC-ESI-QTOFPositivemediumView Spectrum(85.03,0.066);(95.014,0.011);(103.04,0.017);(113.022,0.027);(121.023,0.012);(141.021,0.01);(164.995,0.015);(176.083,0.017);(242.051,0.012);(287.012,0.011);(287.055,1.0);(287.777,0.011);(288.054,0.129);(288.069,0.137);(289.054,0.022);(289.084,0.01);(365.064,0.012)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(67.02,0.151);(68.995,0.049);(95.015,0.091);(101.015,0.053);(109.027,0.049);(111.007,0.064);(115.054,0.047);(121.028,0.1);(131.049,0.082);(133.026,0.076);(134.04,0.078);(137.02,0.158);(138.019,0.053);(145.058,0.049);(148.043,0.038);(153.018,0.451);(153.023,0.124);(157.065,0.173);(160.872,0.038);(165.013,0.193);(165.02,0.082);(167.042,0.047);(185.053,0.178);(185.065,0.047);(186.325,0.062);(201.05,0.044);(213.046,0.064);(213.056,0.056);(214.068,0.053);(216.125,0.038);(217.06,0.062);(239.674,0.116);(241.058,0.096);(258.035,0.053);(258.052,0.049);(258.061,0.042);(259.042,0.069);(259.064,0.04);(269.057,0.067);(270.309,0.096);(285.028,0.044);(286.983,0.08);(287.012,0.076);(287.053,1.0);(287.08,0.073);(288.043,0.084);(288.055,0.076)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(113.017,0.011);(123.008,0.014);(141.014,0.019);(153.019,0.017);(208.673,0.017);(213.037,0.01);(217.051,0.012);(287.023,0.062);(287.053,1.0);(288.058,0.243);(289.076,0.012);(329.075,0.014);(463.069,0.036);(463.092,0.057)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(286.882,0.01);(287.027,0.026);(287.057,1.0);(288.041,0.023);(288.059,0.155);(289.055,0.048);(304.073,0.01);(404.77,0.018);(425.971,0.014);(445.038,0.01);(445.099,0.014);(463.089,0.814)
LC-MS/MSLC-ESI-QTOFPositivemediumView Spectrum(73.032,0.017);(85.021,0.015);(99.008,0.013);(101.026,0.013);(111.008,0.015);(113.021,0.06);(121.032,0.01);(141.017,0.02);(179.847,0.013);(231.065,0.01);(241.049,0.01);(287.014,0.022);(287.056,1.0);(288.054,0.068);(288.063,0.142);(288.079,0.018);(289.059,0.05);(289.075,0.024);(329.063,0.014);(337.941,0.011)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(56.92,0.048);(71.012,0.093);(83.011,0.119);(85.026,0.246);(93.033,0.062);(103.876,0.065);(107.047,0.085);(107.052,0.105);(111.009,0.051);(112.009,0.093);(121.03,0.224);(137.016,0.062);(137.023,0.144);(141.07,0.088);(148.045,0.051);(153.013,0.482);(153.018,0.663);(154.025,0.096);(157.032,0.057);(157.075,0.062);(161.01,0.062);(161.061,0.096);(164.997,0.048);(165.023,0.099);(169.059,0.062);(171.052,0.096);(185.168,0.093);(186.054,0.096);(194.037,0.068);(194.841,0.048);(213.046,0.088);(213.057,0.425);(215.066,0.059);(229.023,0.071);(229.054,0.085);(242.032,0.102);(243.07,0.057);(258.048,0.221);(258.059,0.348);(259.058,0.057);(269.974,0.068);(287.05,1.0);(287.071,0.116);(288.06,0.076)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(57.031,0.011);(113.018,0.014);(113.024,0.01);(121.03,0.014);(153.013,0.012);(159.027,0.018);(165.021,0.026);(231.05,0.011);(241.049,0.016);(265.772,0.011);(287.001,0.025);(287.027,0.058);(287.054,1.0);(288.057,0.184);(289.058,0.023);(289.072,0.037);(463.084,0.083)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(159.024,0.012);(287.022,0.035);(287.054,1.0);(287.941,0.012);(288.038,0.02);(288.059,0.212);(289.053,0.013);(289.063,0.019);(463.028,0.016);(463.051,0.022);(463.087,0.746)
LC-MS/MSLC-ESI-QTOFPositivemediumView Spectrum(71.012,0.016);(113.022,0.044);(147.05,0.012);(163.503,0.016);(242.058,0.013);(287.014,0.013);(287.055,1.0);(288.05,0.023);(288.066,0.112);(289.069,0.014);(289.079,0.013);(297.069,0.01)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(69.002,0.072);(73.026,0.051);(77.035,0.043);(85.031,0.053);(95.018,0.045);(105.035,0.068);(107.048,0.072);(109.03,0.049);(111.004,0.055);(111.015,0.04);(113.021,0.091);(121.026,0.191);(133.021,0.062);(136.013,0.07);(136.971,0.047);(137.026,0.051);(139.052,0.036);(145.066,0.089);(147.04,0.07);(153.018,0.306);(154.023,0.138);(155.016,0.081);(157.062,0.177);(165.012,0.085);(165.019,0.209);(175.069,0.047);(177.013,0.045);(183.043,0.064);(185.06,0.043);(189.056,0.07);(203.041,0.06);(213.047,0.043);(214.041,0.045);(214.052,0.043);(216.043,0.04);(217.051,0.049);(229.049,0.043);(229.064,0.043);(231.072,0.036);(241.043,0.119);(243.072,0.077);(258.059,0.04);(285.035,0.068);(287.033,0.043);(287.056,1.0);(288.057,0.113);(288.088,0.089)
LC-MS/MS ESI- LC-Q-TOF/MSPositivelowView Spectrum(73.0304,0.023);(85.0293,0.058);(95.0133,0.01);(113.0243,0.048);(121.0294,0.031);(137.0225,0.011);(141.0182,0.014);(153.0188,0.054);(159.0289,0.018);(165.0189,0.028);(207.0332,0.01);(213.0551,0.018);(241.0515,0.011);(258.055,0.013);(287.0553,0.999);(288.0596,0.026);(463.0876,0.067)
LC-MS/MS ESI- LC-Q-TOF/MSNegativelowView Spectrum(113.0247,0.129);(229.0511,0.142);(285.0405,0.999);(461.072,0.321)

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

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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