precursor

Showing entry for (-)-Epicatechin 3-O-gallate

Identification

PhytoHub ID
PHUB000263
Name
(-)-Epicatechin 3-O-gallate
Systematic Name
(−)-Epicatechin-3-O-gallate
Synonyms
Not Available
CAS Number
1257-08-5
Average Mass
442.376
Monoisotopic Mass
442.08999678
Chemical Formula
C22H18O10
IUPAC Name
Not Available
InChI Key
LSHVYAFMTMFKBA-TZIWHRDSSA-N
InChI Identifier
InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1
SMILES
OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.43e-02 g/l
LogS (ALOGPS)
-4.00
LogP (ALOGPS)
2.55
Hydrogen Acceptors
Not Available
Hydrogen Donors
Not Available
Rotatable Bond Count
Not Available
Polar Surface Area
Not Available
Refractivity
Not Available
Polarizability
Not Available
Formal Charge
Not Available
Physiological Charge
Not Available
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
Not Available
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavan-3-ols

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Flavans
Direct Parent Name
Catechin gallates
Alternative Parent Names
["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Alkyl aryl ethers", "Benzoyl derivatives", "Carboxylic acid esters", "Catechols", "Galloyl esters", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Polyols", "Pyrogallols and derivatives", "m-Hydroxybenzoic acid esters", "p-Hydroxybenzoic acid alkyl esters"]
External Descriptor Annotations
["Flavans, Flavanols and Leucoanthocyanidins", "catechin", "gallate ester", "polyphenol"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "Benzenetriol", "Benzenoid", "Benzoate ester", "Benzoic acid or derivatives", "Benzopyran", "Benzoyl", "Carboxylic acid derivative", "Carboxylic acid ester", "Catechin gallate", "Catechol", "Chromane", "Ether", "Gallic acid or derivatives", "Galloyl ester", "Hydrocarbon derivative", "Hydroxyflavonoid", "M-hydroxybenzoic acid ester", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "P-hydroxybenzoic acid alkyl ester", "P-hydroxybenzoic acid ester", "Phenol", "Polyol", "Pyrogallol derivative"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(108.020578,1.107232898);(109.0284026,1.893896634);(110.0362272,1.55111906);(121.0284026,1.216799478);(122.0362272,1.020112472);(123.0440518,1.315647207);(124.0154921,2.02933502);(125.0233167,9.941119223);(126.0267179,0.6863182);(126.0311413,1.520601423);(138.0311413,0.7274769585);(151.0025816,1.937957439);(152.0104062,1.531282997);(153.0182308,8.526550121);(154.0216295,0.6873008465);(154.0260554,2.22179996);(155.03388,0.689616002);(169.0131449,0.6482536042);(170.0209695,1.021846286);(171.0287941,0.6309565867);(259.0600925,0.7984148721);(260.0679171,2.06368758);(261.0757417,0.976672977);(271.0600925,1.644672549);(272.0679171,2.424813343);(273.0757417,3.331324793);(274.0835663,0.9581003075);(303.0499207,0.7560881115);(304.0577453,1.067683664);(424.0788719,1.362614831);(442.0894352,0.7482694507)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(73.04679982,4.078168134);(108.020578,0.6760328331);(109.0284026,1.156338752);(110.0362272,0.8232428777);(113.0417139,1.466044942);(123.0440518,0.5364755699);(197.0628405,4.815278574);(198.0649975,0.743741622);(198.0706651,0.6420873514);(211.0421054,0.7160798087);(223.0421054,0.8471082023);(225.0577546,16.50901372);(226.059997,2.740881879);(226.0655792,0.6856732827);(227.0575174,0.8856807437);(241.0526687,0.6693259995);(242.0604933,0.5584960201);(404.1469647,1.002182431);(415.1391401,0.7986929488);(416.1469647,1.38428378);(417.1547893,1.617771745);(418.1570669,0.5541935758);(542.1422703,0.6062888225);(585.1606582,2.006352316);(586.1631496,0.8494855818);(586.1684828,2.346896726);(587.1709755,0.9940234952);(587.1763074,0.9879619852);(643.1845328,6.780922359);(644.1867723,3.372290099);(645.1858411,1.621870054)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(57.06987282,1.013415622);(167.0522772,0.9156680788);(295.1180135,0.9355043895);(297.1336627,1.248808599);(323.1129276,0.8967055455);(325.1285768,1.637022793);(329.0839671,1.37390155);(341.1234909,1.598621967);(353.1962595,1.60012203);(381.1911736,6.180620857);(382.1933811,1.980291571);(613.1919566,4.058134704);(614.1944964,1.811494255);(669.200182,1.9644984);(669.2545534,1.825174417);(670.2024718,1.021555164);(670.2571765,0.8986461283);(670.262378,1.049306121);(671.2158312,11.42762349);(671.2702026,0.8903427555);(672.2181233,5.945886067);(673.2173416,2.865505931);(674.2182691,0.8976092429);(726.2706034,1.099077848);(727.278428,3.04608902);(728.2808127,1.724951578);(729.2940772,3.05833308);(730.2964639,1.732802832);(769.3253756,3.341959324);(770.3278204,2.007735265);(771.327534,0.9872595213)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(57.06987282,0.8147897558);(297.1336627,0.9935607654);(341.1234909,1.271874703);(353.1962595,2.033896162);(381.1911736,5.940167382);(382.1933811,1.903249475);(383.1915257,0.7304101221);(443.1704385,1.495654335);(727.278428,4.261758559);(728.2808127,2.413365829);(729.2803201,1.174030818);(783.3410248,1.380441323);(784.3434881,0.8451888398);(784.3488494,1.511204581);(785.3023026,13.9009241);(785.3513136,0.925476651);(785.356674,0.8115116834);(786.3045039,8.899458997);(787.3038721,4.896988989);(788.3045633,1.82714169);(840.3570748,1.012374344);(841.3593577,0.6945213076);(841.3648994,2.576879489);(842.3671832,1.768208664);(843.3667929,0.9857032098);(843.3805486,2.817059783);(844.3828341,1.933861335);(845.3824457,1.07815659);(883.411847,3.077545663);(884.4141857,2.217876423);(885.4139679,1.251285423)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(57.06987282,1.00838885);(329.0839671,1.491497928);(387.1622131,0.8388971036);(455.2099623,1.858653269);(456.2119075,0.7336113682);(467.2827309,1.24286906);(495.277645,6.61968674);(496.2797435,2.914657602);(497.2782234,1.327368792);(727.278428,2.697339057);(728.2808127,1.527460042);(729.2803201,0.7430639573);(783.3410248,1.35534445);(784.3434881,0.8298230311);(784.3488494,1.534803448);(785.3023026,13.45398248);(785.3513136,0.939928831);(785.356674,0.7688384228);(786.3045039,8.613324159);(787.3038721,4.739541312);(788.3045633,1.768395547);(840.3570748,0.9396905704);(841.3648994,3.208045665);(842.3671832,2.201303617);(843.3667929,1.227135736);(843.3805486,2.614807982);(844.3828341,1.795019078);(845.3824457,1.000749957);(883.411847,2.856592186);(884.4141857,2.058643202);(885.4139679,1.161448945)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(108.020578,1.107232898);(109.0284026,1.893896634);(110.0362272,1.55111906);(121.0284026,1.216799478);(122.0362272,1.020112472);(123.0440518,1.315647207);(124.0154921,2.02933502);(125.0233167,9.941119223);(126.0267179,0.6863182);(126.0311413,1.520601423);(138.0311413,0.7274769585);(151.0025816,1.937957439);(152.0104062,1.531282997);(153.0182308,8.526550121);(154.0216295,0.6873008465);(154.0260554,2.22179996);(155.03388,0.689616002);(169.0131449,0.6482536042);(170.0209695,1.021846286);(171.0287941,0.6309565867);(259.0600925,0.7984148721);(260.0679171,2.06368758);(261.0757417,0.976672977);(271.0600925,1.644672549);(272.0679171,2.424813343);(273.0757417,3.331324793);(274.0835663,0.9581003075);(303.0499207,0.7560881115);(304.0577453,1.067683664);(424.0788719,1.362614831);(442.0894352,0.7482694507)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(57.06987282,1.013415622);(167.0522772,0.9156680788);(295.1180135,0.9355043895);(297.1336627,1.248808599);(323.1129276,0.8967055455);(325.1285768,1.637022793);(329.0839671,1.37390155);(341.1234909,1.598621967);(353.1962595,1.60012203);(381.1911736,6.180620857);(382.1933811,1.980291571);(613.1919566,4.058134704);(614.1944964,1.811494255);(669.200182,1.9644984);(669.2545534,1.825174417);(670.2024718,1.021555164);(670.2571765,0.8986461283);(670.262378,1.049306121);(671.2158312,11.42762349);(671.2702026,0.8903427555);(672.2181233,5.945886067);(673.2173416,2.865505931);(674.2182691,0.8976092429);(726.2706034,1.099077848);(727.278428,3.04608902);(728.2808127,1.724951578);(729.2940772,3.05833308);(730.2964639,1.732802832);(769.3253756,3.341959324);(770.3278204,2.007735265);(771.327534,0.9872595213)
LC-MS/MSLinear Ion TrapnegativeNot AvailableView Spectrum(137.120303,1.682164);(169.07913,21.499858);(193.097562,5.669998);(205.097536,0.617321);(245.137234,1.380547);(253.124401,1.637043);(259.136503,2.60001);(271.133324,9.358505);(275.114557,0.619486);(287.143866,1.987416);(289.149726,100.0);(303.130972,5.212694);(315.116362,2.127195);(331.14971,16.736874);(397.152299,3.753239);(423.174545,2.730993)
LC-MS/MSLinear Ion TrapnegativeNot AvailableView Spectrum(137.111718,1.734395);(169.079949,21.822305);(193.089089,5.886979);(205.070254,0.628029);(245.15519,1.415498);(253.117925,2.127787);(259.147914,2.841972);(271.145053,10.881827);(273.163143,0.555351);(275.153817,0.614322);(285.111737,0.512224);(287.171236,2.029617);(289.136758,100.0);(297.122123,0.55627);(303.131442,5.234123);(315.149952,1.923412);(331.130028,16.660983);(397.173395,4.250579);(423.184946,2.293478)
LC-MS/MSNot AvailablenegativeNot AvailableView Spectrum(125.023514,63.418708);(153.971115,13.140312);(168.004669,11.469933);(169.016159,100.0);(170.510788,6.514477);(174.492615,6.848552);(179.035263,17.260579);(185.059784,12.806236);(221.084213,16.536748);(243.062454,23.385301);(245.074173,4.398664);(271.058472,21.547884);(273.710541,8.351893);(289.070282,57.628062);(441.082123,19.432071)
LC-MS/MSNot AvailablenegativeNot AvailableView Spectrum(87.105385,2.548726);(109.026787,7.019218);(123.008316,3.557312);(124.015388,7.210031);(125.023499,8.055063);(148.652939,1.444732);(159.040863,4.266049);(168.007431,3.380128);(169.013229,100.0);(193.010864,2.903094);(205.059433,5.669892);(245.082504,3.380128);(253.071106,3.570942);(259.056122,2.930353);(271.059174,2.357912);(289.070221,43.641815);(303.0495,3.32561);(437.111298,2.603244);(438.847076,1.131253);(441.079468,35.545863);(441.285889,1.253918);(441.925415,1.51288);(442.074768,1.785471);(444.107574,1.894507)
LC-MS/MSLinear Ion TrappositiveNot AvailableView Spectrum(139.093016,8.776415);(147.086692,2.002058);(151.084152,20.590916);(153.088561,3.175051);(163.095019,0.607482);(165.112487,1.012754);(189.068197,0.699329);(231.091212,1.475114);(255.09738,1.883264);(273.104709,100.0);(275.089804,1.392846);(291.130067,14.379353);(315.038119,1.768998);(316.99395,3.578742);(407.000009,0.646977);(407.250009,0.603044);(425.111121,3.760387)
LC-MS/MSLinear Ion TrappositiveNot AvailableView Spectrum(139.095535,8.762064);(147.105247,2.245833);(151.08567,20.854508);(153.07733,3.623122);(165.067085,1.127222);(189.090356,0.6685);(231.108348,1.417471);(255.128276,1.958873);(273.109575,100.0);(275.110232,1.386172);(291.12734,15.147099);(315.072093,1.484389);(316.969553,3.147321);(407.115635,0.803595);(425.106664,3.56736)
LC-MS/MSLinear Ion TrappositiveNot AvailableView Spectrum(161.083335,0.100291);(161.333335,0.062148);(169.082601,0.075694);(185.109433,0.045553);(191.083336,0.042192);(192.982181,0.043327);(205.130718,0.0525);(242.113283,0.04738);(267.05425,0.122559);(269.083338,0.043613);(273.000005,0.108574);(273.000005,0.108574);(276.916671,0.136857);(277.166671,0.083015);(284.416672,0.044063);(285.018811,0.814419);(285.916672,0.041769);(286.833338,0.044605);(287.166672,0.051572);(288.986463,0.046668);(295.100148,8.257475);(296.171823,0.134024);(296.916672,0.149868);(297.166672,0.190001);(299.02323,0.143685);(301.017759,0.109873);(302.166672,0.047864);(302.833339,0.103246);(303.159349,0.243457);(305.083339,0.044354);(309.115819,0.058091);(311.150652,0.054393);(312.333339,0.05719);(313.070509,0.695535);(315.000006,0.264318);(315.250006,0.226242);(319.054354,0.043964);(323.166673,0.096628);(325.1027,0.23551);(326.08334,0.067943);(327.091683,3.239083);(327.750006,0.04936);(328.250006,0.111125);(329.077962,0.096464);(332.369197,0.051578);(336.750007,0.044169);(337.166673,0.065221);(338.171519,0.042449);(338.991247,0.430505);(339.250007,0.226643);(340.08334,0.045703);(340.33334,0.055267);(340.997036,0.080094);(342.025995,0.049696);(342.750007,0.104011);(343.000007,0.128221);(344.83334,0.091159);(345.166674,0.06705);(346.873292,0.041551);(353.000007,0.079921);(353.058093,0.079921);(354.094644,0.043843);(354.750007,0.063779);(355.000007,0.144713);(355.000007,0.144713);(358.916674,0.0525);(359.166674,0.060883);(363.083341,0.053771);(367.083341,0.088094);(368.916674,0.099357);(369.166674,0.076747);(371.000008,0.057779);(377.076417,0.049268);(381.025636,0.085682);(384.753718,0.041342);(386.083341,0.06224);(386.416675,0.139767);(387.031491,0.630137);(387.916675,0.072702);(391.250008,0.046139);(393.076201,0.135075);(394.193756,0.041727);(395.083342,0.073556);(402.062416,0.051996);(402.833342,0.079534);(403.000009,0.10748);(403.250009,0.103491);(404.166675,0.043694);(404.666675,0.059112);(404.916675,0.141107);(405.166675,0.10384);(406.040979,0.046675);(407.110974,0.055924);(408.666675,0.044314);(408.916675,0.056044);(409.083342,0.08029);(409.333342,0.063398);(410.083342,0.136925);(414.361423,0.049855);(419.131766,0.142897);(419.833342,0.084305);(420.083342,0.088025);(420.333342,0.053071);(421.145992,0.582436);(421.916676,0.059155);(422.250009,0.108452);(423.078618,0.195642);(429.108001,0.228079);(432.083343,0.050521);(432.500009,0.050404);(433.017147,0.278761);(433.416676,0.103458);(435.166676,0.061173);(435.858631,0.054922);(437.083436,0.796161);(438.083343,0.173628);(438.333343,0.098752);(445.437857,0.043931);(446.083343,0.081138);(447.032283,1.320054);(448.083343,0.174108);(449.166677,0.046804);(450.062537,0.087511);(451.083343,0.075919);(464.333344,0.071522);(464.50001,0.0919);(464.916677,0.185518);(465.166677,0.184949);(465.416677,0.079949);(465.833344,0.08227);(466.192464,0.063424)
LC-MS/MSLinear Ion TrappositiveNot AvailableView Spectrum(136.679434,0.049906);(137.852498,0.042508);(161.08483,0.090943);(168.916668,0.044615);(185.083335,0.064865);(190.610133,0.049966);(191.095947,0.052251);(192.916669,0.052264);(193.166669,0.045183);(267.083338,0.113958);(267.141363,0.113958);(269.192026,0.076031);(271.115295,0.051679);(272.916671,0.102345);(273.166671,0.091671);(276.916671,0.09212);(277.166671,0.095625);(279.132764,0.044883);(284.500005,0.055045);(285.028109,0.578235);(285.916672,0.046304);(287.039835,0.1598);(294.083339,0.048753);(294.250005,0.055647);(295.093262,8.456995);(296.083339,0.151755);(296.085614,0.151755);(297.068865,0.193851);(297.916672,0.05046);(299.104321,0.121076);(301.080698,0.126178);(302.144727,0.061818);(302.916672,0.15871);(303.166672,0.157667);(303.166672,0.157667);(311.064035,0.05564);(313.097134,0.823346);(315.000006,0.179885);(315.250006,0.200255);(319.118177,0.048011);(323.08334,0.073676);(325.095801,0.162234);(325.83334,0.046767);(326.166673,0.081892);(327.05531,3.15565);(328.056301,0.132387);(328.916673,0.077631);(329.166673,0.110319);(330.213841,0.050236);(331.159281,0.055466);(337.08334,0.059124);(337.33334,0.091939);(337.83334,0.058625);(337.938495,0.058625);(339.061511,0.417264);(340.036871,0.084037);(341.119383,0.12263);(343.102391,0.093437);(344.08334,0.057617);(344.83334,0.083069);(345.08334,0.10152);(353.008527,0.062994);(355.066719,0.086361);(357.000007,0.080421);(357.333341,0.045505);(357.890801,0.054865);(362.916674,0.048908);(369.000008,0.047626);(375.000008,0.048458);(376.833341,0.050919);(377.189766,0.059991);(381.031194,0.071158);(385.000008,0.047875);(385.076693,0.055784);(386.250008,0.082458);(387.063917,0.400739);(387.916675,0.048775);(392.750008,0.095625);(393.158457,0.214735);(400.583342,0.074411);(401.095209,0.048912);(402.916675,0.119566);(402.939894,0.119566);(404.416675,0.075614);(404.666675,0.058169);(405.166675,0.144161);(405.500009,0.065859);(405.750009,0.068495);(406.083342,0.045733);(406.203846,0.067717);(408.416675,0.042612);(409.083342,0.142845);(409.133881,0.171691);(410.250009,0.05918);(412.170086,0.046767);(415.000009,0.046931);(418.750009,0.094171);(419.166676,0.182333);(420.263105,0.074239);(420.583342,0.050262);(420.833342,0.147297);(421.166676,0.347922);(421.666676,0.05285);(422.750009,0.053993);(423.059224,0.238798);(429.131566,0.224809);(432.500009,0.045105);(433.030824,0.175223);(433.750009,0.052857);(434.833343,0.055784);(435.166676,0.051716);(436.00001,0.053636);(437.099126,0.536067);(438.00001,0.089696);(438.25001,0.097323);(446.166677,0.137466);(447.08642,1.450669);(448.166677,0.136803);(449.281708,0.068121);(450.083343,0.052161);(450.666677,0.042728);(464.110482,0.061274);(464.833344,0.141241);(465.083344,0.144277);(466.25001,0.056835)
LC-MS/MSLinear Ion TrappositiveNot AvailableView Spectrum(130.690738,0.049976);(140.500001,0.025693);(147.083334,0.029225);(150.856759,0.034291);(152.833334,0.028519);(153.083334,0.067187);(154.000001,0.0624);(159.083334,0.033769);(160.666668,0.051262);(161.141154,0.052944);(163.083335,0.064953);(165.110032,0.041256);(167.02804,0.130031);(170.500002,0.028805);(170.95113,0.051719);(176.139599,0.078425);(176.916668,0.051132);(177.083335,0.065639);(183.916669,0.036645);(184.762207,0.047079);(185.083335,0.042367);(189.083335,0.026164);(191.036586,0.133383);(198.113791,0.037986);(199.416669,0.033097);(202.583336,0.073218);(203.100328,0.02743);(206.945839,0.038408);(209.000003,0.125778);(209.065006,0.125778);(215.583336,0.050341);(216.250003,0.034871);(219.333336,0.038789);(219.383985,0.038789);(220.979949,0.039775);(226.833337,0.037804);(226.913724,0.037804);(227.250003,0.043771);(230.583337,0.03579);(230.932074,0.028808);(235.14042,0.028892);(235.707847,0.026166);(237.004495,0.086437);(239.247789,0.033902);(241.250004,0.037179);(245.940019,0.031814);(247.833337,0.026981);(248.583337,0.033638);(249.083337,0.034578);(249.333337,0.025924);(250.750004,0.041814);(251.064323,0.053128);(255.166671,0.043454);(255.692739,0.032658);(259.166671,0.042721);(259.166671,0.042721);(262.083338,0.027065);(263.083338,0.030652);(264.833338,0.059432);(265.250004,0.046095);(266.916671,0.059465);(267.00043,0.068807);(267.333338,0.025659);(268.833338,0.039894);(269.166671,0.061667);(271.07005,0.103491);(272.325888,0.043137);(274.024749,0.033309);(274.59626,0.032161);(275.158465,0.055992);(275.583338,0.028292);(277.250005,0.026659);(279.333338,0.031365);(282.107337,0.040211);(282.666672,0.055413);(283.101019,0.172083);(284.949333,0.067165);(285.250005,0.057556);(286.9836,0.180714);(288.250005,0.02858);(289.952558,0.035732);(291.369468,0.02725);(292.186909,0.026308);(292.416672,0.034199);(293.050774,0.398258);(293.916672,0.052313);(294.166672,0.140496);(295.10835,0.044308);(295.916672,0.029463);(296.199115,0.034973);(297.150613,0.095362);(299.044137,0.075227);(299.250005,0.035446);(300.750005,0.036116);(301.083339,0.10779);(302.250598,0.030798);(303.166672,0.031155);(309.135446,0.064459);(310.006342,0.216203);(311.088924,5.114834);(311.666672,0.08241);(312.06027,0.170656);(313.111959,0.303252);(313.949935,0.035119);(314.916672,0.059559);(315.166672,0.074291);(316.682636,0.03028);(317.000006,0.047727);(317.139486,0.091631);(317.666673,0.026243);(318.666673,0.041451);(319.115036,0.214311);(320.879649,0.03252);(321.166673,0.041903);(323.166673,0.035826);(325.046215,0.063611);(326.916673,0.223082);(327.33334,0.164536);(327.750006,0.07429);(328.08334,0.1207);(328.416673,0.255479);(329.03709,1.74572);(329.916673,0.065486);(330.166673,0.078672);(331.018356,0.203442);(331.83334,0.033199);(334.250006,0.095661);(335.81363,0.043763);(337.141619,0.05133);(338.58334,0.036031);(339.000007,0.044985);(340.074694,0.037962);(340.33334,0.027454);(341.000007,0.026847);(341.166673,0.031842);(342.097324,0.044237);(342.916673,0.547317);(343.166673,0.64259);(344.916673,0.0805);(344.991262,0.0805);(345.77298,0.02866);(346.416673,0.056721);(346.750007,0.083663);(347.000007,0.050685);(347.416673,0.034867);(348.08334,0.058902);(348.250007,0.086728);(348.83334,0.035662);(350.58334,0.03349);(351.000007,0.040634);(352.83334,0.037858);(353.08334,0.045685);(353.83334,0.052669);(355.000007,0.376183);(355.250007,0.321907);(355.666674,0.046343);(356.08334,0.035606);(357.100271,0.043258);(357.918381,0.035349);(358.535464,0.032435);(358.953625,0.143872);(359.166674,0.076608);(360.000007,0.039955);(360.33334,0.067693);(360.833341,0.025779);(361.189294,0.033554);(361.833341,0.02792);(362.166674,0.026347);(362.333341,0.03587);(363.166674,0.040359);(363.882488,0.045553);(364.250007,0.054253);(364.500007,0.036234);(365.583341,0.02717);(367.250007,0.052673);(368.091414,0.063309);(369.225653,0.089939);(370.248239,0.030102);(371.060045,0.418189);(372.251387,0.036079);(372.833341,0.025956);(373.083341,0.046772);(375.687174,0.031235);(378.632952,0.028638);(379.077761,0.128336);(379.416674,0.030098);(380.000008,0.031578);(381.372465,0.04001);(383.500008,0.057858);(384.750008,0.032017);(384.916675,0.035806);(385.750008,0.036841);(386.583341,0.036123);(387.000008,0.035423);(387.750008,0.028077);(388.166675,0.029724);(391.083341,0.03676);(391.416675,0.057681);(393.000008,0.087048);(393.250008,0.072994);(393.96421,0.036179);(395.333342,0.029091);(396.083342,0.046177);(396.958803,0.101358);(397.500008,0.0352);(399.666675,0.026858);(400.666675,0.046869);(401.000008,0.05558);(401.250008,0.042762);(401.986172,0.104414);(402.981363,0.353075);(403.750008,0.058405);(405.287776,0.062903);(406.95417,0.036952);(408.990923,0.099359);(409.333342,0.045395);(410.076251,0.059832);(411.252966,0.03297);(417.902714,0.046774);(419.166676,0.183332);(419.524105,0.037241);(419.916676,0.030147);(420.200962,0.064412);(420.666676,0.100432);(421.083342,0.206848);(421.666676,0.04713);(422.083342,0.035235);(422.416676,0.027321);(423.013757,0.3258);(424.18829,0.134542);(424.867078,0.065644);(425.166676,0.08131);(425.416676,0.062509);(425.78654,0.034506);(427.083342,0.025631);(427.449702,0.029825);(431.138254,0.040327);(433.333343,0.047846);(435.035495,0.259701);(436.333343,0.051818);(437.084485,0.333551);(437.847,0.062225);(438.250009,0.096364);(438.583343,0.057127);(438.916676,0.07218);(439.211271,0.098926);(439.833343,0.047691);(439.833343,0.047691);(440.50001,0.043744);(441.583343,0.03078);(443.113315,0.04891);(444.25001,0.033878);(445.079773,0.794662);(447.50001,0.025725);(448.135562,0.079063);(448.50001,0.030124);(448.666676,0.068779);(449.083343,0.145383);(449.333343,0.173532);(450.25001,0.029575);(451.25001,0.070319);(451.299957,0.070319);(452.083343,0.076159);(452.333343,0.054878);(453.095216,0.690564);(453.583343,0.076768);(454.00001,0.064221);(454.333343,0.075902);(460.261082,0.075624);(460.935728,0.031341);(461.289728,0.039049);(461.833344,0.066076);(462.166677,0.236705);(463.110631,2.221659);(463.916677,0.295351);(464.25001,0.19823);(465.333344,0.02643);(465.597128,0.035511);(465.916677,0.043655);(466.361307,0.0359);(467.067123,0.080074);(467.416677,0.058685);(471.662061,0.039927);(474.000011,0.037978);(478.198659,0.029531);(478.416677,0.025787);(479.333344,0.037737);(479.750011,0.026806);(480.000011,0.067782);(480.333344,0.050294);(480.666677,0.030322);(481.021339,0.143618);(481.333344,0.084354);(482.186402,0.053737);(482.500011,0.03368);(492.166678,0.028906)
LC-MS/MSLinear Ion TrappositiveNot AvailableView Spectrum(120.612243,0.024799);(135.257072,0.031659);(139.092341,0.028423);(151.034521,0.040715);(152.990339,0.045393);(160.833335,0.05033);(161.083335,0.042131);(165.000001,0.034983);(165.100103,0.036262);(166.916668,0.116029);(167.166668,0.130545);(170.378489,0.042131);(176.000002,0.026398);(176.916668,0.050302);(177.166668,0.040637);(177.833335,0.028143);(185.083335,0.024188);(190.583335,0.030724);(190.990043,0.132474);(199.025599,0.041678);(204.083336,0.032055);(204.965946,0.025773);(208.583336,0.033061);(208.916669,0.139217);(208.995819,0.139217);(210.250003,0.034751);(217.096812,0.045742);(219.333336,0.045999);(225.333336,0.057207);(226.41667,0.027308);(226.833337,0.029901);(231.41667,0.032942);(232.371395,0.024692);(233.000003,0.039602);(237.16667,0.026921);(239.091509,0.034767);(240.66667,0.030187);(240.91667,0.02609);(245.000004,0.025689);(245.349883,0.046047);(246.083337,0.038669);(246.16501,0.038669);(247.019835,0.025894);(248.982354,0.041573);(250.583337,0.025215);(250.833337,0.03217);(251.083337,0.057129);(251.500004,0.039485);(252.446895,0.044523);(253.083337,0.028059);(254.272432,0.054546);(255.777269,0.043681);(257.000004,0.026094);(259.083337,0.039446);(259.083337,0.039446);(259.416671,0.041653);(261.083338,0.026513);(264.000004,0.025533);(265.077216,0.035102);(265.666671,0.030446);(267.000004,0.053906);(267.333338,0.050977);(268.500004,0.036665);(268.833338,0.045479);(269.333338,0.024594);(270.000004,0.033506);(270.421646,0.052216);(271.120928,0.089307);(272.193529,0.046071);(274.416671,0.045472);(274.916671,0.034497);(279.000005,0.030592);(281.540126,0.023685);(283.053073,0.095874);(283.938276,0.027412);(284.666672,0.028464);(284.916672,0.034975);(285.250005,0.067327);(286.083338,0.031437);(286.583338,0.025993);(286.916672,0.111946);(287.250005,0.11152);(287.583338,0.033162);(289.333338,0.028088);(292.833338,0.254254);(293.166672,0.4754);(293.916672,0.045421);(294.166672,0.093983);(296.083339,0.025349);(296.333339,0.024533);(296.916672,0.084307);(297.166672,0.080683);(298.166672,0.051221);(298.916672,0.032084);(300.635042,0.036887);(301.000005,0.03982);(301.130873,0.062489);(301.666672,0.032066);(303.049916,0.036022);(303.833339,0.033565);(305.333339,0.052637);(305.583339,0.023623);(306.083339,0.027266);(308.375393,0.038947);(308.975992,0.068104);(309.250006,0.031609);(309.59018,0.039873);(309.916672,0.106234);(310.250006,0.148782);(311.062333,4.720313);(312.045567,0.207395);(312.333339,0.081087);(312.916672,0.271963);(313.166672,0.375132);(313.916672,0.044);(314.253898,0.047782);(314.916672,0.0572);(315.166672,0.037657);(316.932646,0.059125);(318.142854,0.032733);(318.583339,0.047951);(319.083339,0.107085);(321.080199,0.057478);(321.829698,0.026203);(325.008729,0.064808);(325.916673,0.040417);(327.000646,0.255492);(327.83334,0.109284);(328.166673,0.126835);(329.023326,1.788453);(329.889153,0.069108);(330.250006,0.082754);(330.985417,0.239645);(331.500006,0.041096);(334.750006,0.06604);(335.305398,0.047056);(336.707844,0.033264);(337.000006,0.031546);(337.750006,0.048969);(338.1898,0.039685);(338.83334,0.02971);(339.166673,0.040055);(339.916673,0.025713);(340.166673,0.039564);(340.500007,0.030959);(341.127039,0.063118);(342.166673,0.096332);(343.053842,0.912723);(344.035883,0.060071);(344.954408,0.097115);(345.33334,0.071573);(345.58334,0.028421);(345.83334,0.049732);(346.166673,0.100565);(347.014684,0.066391);(348.288771,0.041153);(349.169227,0.042402);(350.311743,0.034183);(350.990853,0.053279);(354.166674,0.039706);(355.029327,0.4419);(356.916674,0.030501);(357.500007,0.031222);(358.183362,0.026386);(358.58334,0.029655);(358.750007,0.045456);(359.042402,0.077166);(359.509325,0.03325);(360.166674,0.06573);(361.000007,0.047172);(361.113973,0.047172);(367.168714,0.03212);(367.98282,0.068215);(368.250007,0.038088);(368.500007,0.033676);(369.186462,0.102945);(370.333341,0.024259);(371.011927,0.348003);(371.833341,0.031492);(372.000008,0.049729);(372.250008,0.045157);(372.750008,0.083759);(373.083341,0.067996);(376.916674,0.030591);(378.916674,0.039204);(383.000008,0.026011);(384.333341,0.026239);(384.833341,0.039201);(385.083341,0.034991);(386.083341,0.041337);(386.333341,0.039908);(387.666675,0.067188);(388.000008,0.105561);(388.657703,0.028338);(389.250008,0.040426);(391.000008,0.049732);(391.750008,0.028824);(392.436325,0.066886);(393.074645,0.117227);(394.050936,0.027142);(394.916675,0.031329);(395.247831,0.033869);(396.166675,0.032058);(397.113312,0.13052);(398.000008,0.026945);(400.583342,0.071221);(400.750008,0.11133);(401.000008,0.060107);(401.925307,0.153974);(402.878526,0.374069);(403.250008,0.103702);(403.666675,0.067037);(404.250008,0.045721);(404.666675,0.029484);(405.250009,0.035679);(406.833342,0.0342);(407.083342,0.115081);(408.250009,0.026827);(409.000009,0.10516);(409.250009,0.061283);(410.078607,0.052135);(411.065116,0.0683);(411.333342,0.029998);(412.794371,0.024306);(413.291812,0.038383);(413.782332,0.024702);(415.166675,0.03757);(416.333342,0.035997);(417.119927,0.092685);(417.416676,0.028024);(419.016763,0.14325);(419.333342,0.090506);(419.750009,0.028207);(420.000009,0.035356);(420.250009,0.026233);(420.583342,0.083915);(421.124406,0.239589);(421.916676,0.073742);(422.07259,0.107146);(422.583342,0.032502);(423.040342,0.204679);(424.168769,0.106303);(424.750009,0.074338);(425.000009,0.094403);(425.500009,0.035621);(426.083342,0.042248);(427.092125,0.047028);(430.916676,0.030919);(431.166676,0.028692);(431.652818,0.029661);(432.083343,0.060924);(433.048749,0.039993);(433.883062,0.045802);(434.666676,0.082778);(435.16594,0.136709);(435.833343,0.042866);(436.083343,0.034075);(436.500009,0.093544);(437.054347,0.402232);(438.000009,0.091238);(438.250009,0.080013);(438.916676,0.094833);(438.916676,0.094833);(439.333343,0.064495);(439.916676,0.027539);(440.121769,0.035592);(440.333343,0.035092);(441.75001,0.026102);(443.666676,0.038315);(445.071576,0.698485);(446.042849,0.026389);(447.857284,0.036506);(448.50001,0.051031);(448.75001,0.071278);(449.286129,0.217403);(449.75001,0.045095);(450.166677,0.039364);(451.10062,0.070611);(452.000012,0.075945);(452.916677,0.482779);(453.166677,0.488271);(453.75001,0.037294);(454.099496,0.103316);(454.50001,0.046376);(455.916677,0.025907);(458.360931,0.024234);(458.75001,0.025676);(459.842891,0.025945);(461.50001,0.038871);(461.75001,0.057306);(462.166677,0.125355);(463.081599,1.933991);(463.833344,0.275202);(464.083344,0.314522);(464.583344,0.024947);(465.00001,0.024347);(465.278127,0.075705);(466.166677,0.059206);(466.416677,0.078285);(467.125705,0.082715);(467.333344,0.05418);(469.916677,0.041772);(471.75001,0.024321);(472.76084,0.027493);(476.583344,0.024574);(476.916677,0.02828);(478.020423,0.033452);(478.712064,0.036451);(479.133645,0.027767);(479.750011,0.027284);(480.165104,0.06396);(480.500011,0.026922);(481.14709,0.288417);(481.666677,0.048681);(481.916677,0.033633);(482.983865,0.030295);(492.118042,0.026417);(494.083344,0.027771)
LC-MS/MSNot AvailablepositiveNot AvailableView Spectrum(70.31144,0.433331);(76.389854,0.46885);(77.035645,0.488385);(78.586502,0.230873);(79.020203,0.34631);(80.015022,0.372949);(91.052361,0.31967);(92.783989,0.523904);(95.049774,0.745898);(97.02861,0.38538);(97.047089,0.426227);(98.848068,0.429779);(105.034203,1.854088);(107.047241,0.559423);(110.971169,0.317894);(111.005836,0.587838);(111.046089,1.262698);(116.060532,0.484833);(119.049255,1.596576);(122.522118,0.296583);(122.88269,0.175819);(123.044174,100.0);(123.118004,0.175819);(123.601265,0.415571);(124.048721,8.625773);(124.249794,0.175819);(125.024734,1.205868);(125.047363,0.344534);(127.041527,0.426227);(134.071381,0.195354);(134.677582,0.200682);(135.042862,0.934148);(137.06189,0.619805);(138.3069,0.266392);(139.0392,35.831498);(140.043777,2.827307);(143.015701,0.213114);(143.037674,1.815017);(143.083405,0.266392);(144.040771,0.589614);(147.044708,6.418271);(147.08075,0.324998);(148.046982,1.371031);(150.066895,0.209562);(151.038498,10.526035);(152.026962,0.458194);(152.046844,1.038929);(153.019638,35.598849);(153.185806,0.202458);(154.020813,3.599844);(157.067139,0.896853);(159.041946,0.923492);(161.037903,0.216665);(161.06041,2.997798);(162.05127,0.309015);(162.700394,0.154507);(163.039062,1.13483);(165.054916,2.363785);(166.056717,0.625133);(169.048935,0.866662);(171.049973,0.980323);(179.073608,0.584286);(185.061859,0.351637);(189.028015,0.431555);(189.055008,0.621581);(199.069031,0.26284);(202.09642,0.20601);(207.065842,1.683597);(213.05394,0.314343);(217.080307,0.255736);(220.045715,0.200682);(231.054672,0.273496);(255.071228,0.507921);(259.061432,0.216665);(259.972382,0.32855);(273.075317,2.585778);(274.085114,0.456418);(275.060486,0.184698);(277.807587,0.19713);(291.082458,3.166513);(292.085175,1.141934);(298.106262,0.369397);(299.055847,0.31967);(305.028229,0.266392);(305.076538,0.273496);(347.181854,0.339206);(443.095062,0.332102);(456.489258,0.902181);(1677.845825,0.616253);(1891.86499,0.46885)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(51.0237,1.4);(77.0391,2.63);(79.0167,2.65);(95.0509,1.63);(105.0326,1.72);(111.0436,1.95);(119.0477,1.88);(123.0438,100.0);(125.0223,9.66);(139.0387,53.75);(147.0418,9.17);(151.0378,7.66);(153.0173,40.81);(161.0559,2.47);(163.0358,1.24);(165.0538,1.02);(179.0682,1.28);(189.0517,1.69);(207.0625,1.69)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(169.01306,100.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(123.0442,100.0);(139.0389,53.5);(147.0423,4.8);(151.0389,17.19);(153.018,32.81);(163.037,1.01);(165.0539,8.85);(189.0488,1.02);(231.0666,1.31);(255.0644,2.22);(273.0727,7.44);(291.0862,11.6)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(123.0439,100.0);(139.0386,32.81);(147.0425,1.75);(151.038,17.21);(153.0179,20.58);(165.0541,5.0);(255.0629,2.44);(273.0747,25.58);(291.085,31.76);(317.0672,1.05);(443.0977,11.42)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(109.0282,1.12);(125.0238,12.06);(137.0229,3.77);(166.9959,1.18);(168.003,1.66);(169.0142,100.0);(170.0119,1.22);(179.0315,1.16);(193.0119,3.98);(245.0795,5.02);(253.0533,1.38);(271.0594,8.47);(289.0708,72.3);(290.0698,1.59);(303.0471,3.8);(331.0444,4.1);(397.0884,1.24);(441.0815,81.08)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(109.0271,1.56);(123.0428,1.18);(124.0164,6.8);(125.0241,28.82);(137.0245,2.88);(145.0318,1.6);(151.0382,3.16);(165.0158,1.72);(168.0064,2.29);(169.0142,100.0);(170.0166,1.2);(179.035,1.16);(193.0116,3.15);(203.0733,2.04);(205.0503,3.18);(227.0698,1.41);(245.081,10.57);(253.0471,1.14);(259.0634,1.48);(271.0594,4.34);(289.071,47.19);(290.075,1.17);(303.0483,2.66);(331.0449,2.78);(441.0776,3.46)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(57.0318,1.28);(57.0344,2.54);(69.0333,1.01);(78.0098,1.12);(79.0168,2.3);(81.0338,4.95);(83.0128,1.49);(93.0344,1.35);(95.0508,2.33);(97.0279,5.58);(107.0116,3.79);(109.0293,15.56);(121.0289,3.24);(123.0456,11.27);(124.0158,20.99);(125.0242,100.0);(126.0265,1.14);(137.0207,4.72);(145.026,2.05);(149.0244,3.48);(150.0289,1.02);(151.0376,6.08);(159.0424,3.64);(161.0567,4.19);(164.0069,1.22);(165.0163,2.27);(169.014,41.94);(175.0679,1.23);(179.0341,1.47);(185.0564,1.09);(187.0402,3.2);(188.0474,3.11);(193.014,3.04);(202.0573,1.1);(203.0675,7.8);(205.0459,3.89);(221.0825,3.02);(227.065,1.01);(245.0797,3.08);(289.069,1.16)
LC-MS/MSLC-ESI-QFTNegativemediumView Spectrum(50.029985,0.00008894);(50.036772,0.00023369);(50.544429,0.00011088);(50.644229,0.00009613);(50.916084,0.00010207);(51.254192,0.00005882);(51.668567,0.00011425);(52.869409,0.00007444);(53.467643,0.000082);(53.620869,0.00010612);(53.770557,0.00007142);(53.868657,0.00006702);(54.275896,0.00007977);(54.476992,0.00008547);(54.909831,0.000077);(55.741119,0.000093);(55.81752,0.00009347);(56.017253,0.00007123);(56.54328,0.00010061);(57.033107,0.0022099);(57.369258,0.00006186);(57.828074,0.00007074);(58.087068,0.00007065);(58.375402,0.00008351);(59.768182,0.00009126);(60.725354,0.00008125);(61.451967,0.00010618);(61.640024,0.00008121);(62.11283,0.00009735);(62.25798,0.00006715);(62.93265,0.00010718);(63.469549,0.00009485);(64.031248,0.00008795);(64.367805,0.00009183);(65.088957,0.00009492);(65.30734,0.00009354);(65.489708,0.00008278);(67.017474,0.00008812);(67.464191,0.00007921);(67.564756,0.00008215);(68.009943,0.00009916);(68.562935,0.0000649);(68.930246,0.00010112);(69.033117,0.00070503);(69.697835,0.00008995);(70.979128,0.00009884);(71.012268,0.00010363);(71.320856,0.00006849);(71.662848,0.00006775);(71.895852,0.0000931);(72.911439,0.00006011);(73.421715,0.00008969);(73.507366,0.00009388);(73.953466,0.00009417);(74.017795,0.00009265);(75.082478,0.00007312);(76.282205,0.00006463);(77.387685,0.00011429);(77.519338,0.00009013);(77.731928,0.00008797);(77.998993,0.00009803);(79.01738,0.00060081);(79.487176,0.00010106);(79.630714,0.00010127);(79.748127,0.00010711);(80.497886,0.00009861);(80.625726,0.00007501);(81.033031,0.00357116);(82.00451,0.00011328);(82.278134,0.00008169);(83.012334,0.00257446);(84.693607,0.00008584);(85.821647,0.00006378);(86.187329,0.000086);(87.594348,0.00010112);(88.032269,0.00008586);(89.827246,0.00009213);(89.894525,0.00007493);(90.699644,0.0000846);(94.436654,0.00007154);(95.01238,0.00189724);(95.048795,0.00013316);(95.105817,0.00009145);(95.210018,0.00009068);(97.028056,0.00823223);(97.073733,0.00008514);(97.562544,0.00007214);(97.808603,0.00007981);(98.700231,0.00008863);(99.175116,0.00007165);(102.789412,0.00007727);(103.693112,0.00008356);(103.754389,0.00005506);(104.247016,0.0000883);(105.441705,0.00007366);(106.183191,0.00008631);(107.012431,0.00055984);(109.028072,0.0359907);(109.918173,0.00009187);(110.031458,0.00095234);(111.007311,0.00548629);(111.30969,0.00008965);(111.774012,0.00008793);(113.345174,0.00009744);(115.269698,0.00008353);(116.076127,0.00011234);(121.028159,0.00252004);(122.035931,0.00382077);(122.45807,0.00006812);(123.00738,0.03622713);(123.04379,0.01109744);(123.510291,0.00006918);(123.612935,0.00006801);(124.010535,0.00237748);(124.015239,0.03602873);(124.047182,0.00007117);(125.023066,0.33430689);(125.264454,0.00009868);(125.443174,0.00007352);(126.026366,0.01839851);(127.002338,0.00020612);(131.185373,0.0000662);(131.433395,0.00008901);(132.712658,0.00006962);(133.193792,0.00007714);(134.221831,0.0000931);(134.53972,0.00008354);(134.608457,0.00009769);(135.043728,0.00263064);(135.536288,0.00008255);(135.68182,0.00008889);(136.279867,0.00008633);(136.986722,0.00150682);(137.005983,0.00010138);(137.023083,0.05922685);(137.347603,0.0000921);(138.026386,0.00311744);(139.002351,0.0064323);(139.038766,0.00481713);(140.010197,0.00591941);(140.904141,0.00008655);(141.01806,0.00738109);(141.103695,0.00010241);(142.284193,0.00008661);(145.028192,0.01947158);(146.031215,0.00032433);(147.044242,0.0000857);(149.023072,0.01367809);(150.031147,0.01051311);(150.815577,0.00009286);(150.848709,0.00007506);(151.002516,0.00196933);(151.038809,0.03696902);(152.042087,0.00165791);(153.018484,0.00007682);(153.715091,0.00010697);(156.103659,0.00006819);(158.18406,0.00008559);(159.043841,0.0080679);(160.052076,0.00007496);(161.023124,0.0044618);(161.05967,0.01147958);(162.030995,0.00224481);(162.063165,0.00020593);(163.038656,0.00077847);(164.010289,0.00387259);(164.321615,0.00005748);(165.018088,0.03126695);(165.543719,0.00006838);(166.02115,0.00135936);(166.997367,0.01919831);(167.025493,0.00005383);(167.033689,0.00816063);(167.047126,0.00011606);(168.00536,0.03038125);(169.012999,1.0);(169.612561,0.00008888);(170.016408,0.0646908);(170.70082,0.00006103);(171.017668,0.00347183);(175.038849,0.00535318);(175.074634,0.0004137);(178.831571,0.00009596);(178.997323,0.00019647);(179.03387,0.03657371);(180.037045,0.00171481);(183.043724,0.00008861);(185.059707,0.00488359);(187.03911,0.01037407);(188.047055,0.00653267);(193.01322,0.04716781);(193.580172,0.00007665);(194.016611,0.00296711);(198.832049,0.00010909);(199.075062,0.00032173);(201.054834,0.00306505);(201.091322,0.00006738);(201.239637,0.00010059);(202.062427,0.00479606);(203.070548,0.04627616);(204.073818,0.0044898);(204.306036,0.00010538);(205.013346,0.00724637);(205.049732,0.04245948);(206.053127,0.00397383);(209.05985,0.00064389);(210.99601,0.00008342);(211.039626,0.00035893);(213.079069,0.00011529);(213.726837,0.00010491);(213.740734,0.00419727);(213.755609,0.00411575);(213.763916,0.00153791);(217.049658,0.00064458);(217.086181,0.0012594);(217.819322,0.00009731);(218.089622,0.00010632);(218.894054,0.00009589);(219.066512,0.00010025);(221.081063,0.00532456);(225.054871,0.00073349);(227.070767,0.01227296);(228.073865,0.00032373);(229.049901,0.00201695);(230.021478,0.00068288);(230.057454,0.00059929);(230.560563,0.00006339);(230.748601,0.0001069);(231.029151,0.00414712);(231.229496,0.00009654);(234.042589,0.00009282);(234.405638,0.00011394);(241.048839,0.00010657);(243.065601,0.00075986);(244.025582,0.00009706);(245.044827,0.00485874);(245.081466,0.13650636);(246.084647,0.01811657);(247.060647,0.00634382);(247.085589,0.00012324);(249.133867,0.00011219);(251.39238,0.00007647);(251.748465,0.00007043);(253.05029,0.01173126);(253.70209,0.00007459);(254.053952,0.00031518);(254.993345,0.00010854);(257.04566,0.00007643);(257.276525,0.00009432);(258.046721,0.00009252);(259.060867,0.01303216);(260.063638,0.00046969);(260.930513,0.00006938);(263.056341,0.00013362);(269.044981,0.00143524);(270.04861,0.00008413);(271.060912,0.02153611);(272.064291,0.00181804);(272.8639,0.00009337);(273.039969,0.00060964);(274.108668,0.00009302);(275.055747,0.00116247);(275.2768,0.00009424);(276.859496,0.00010602);(283.465457,0.00010858);(285.039709,0.00044969);(287.021447,0.00010756);(287.055913,0.00590649);(289.071361,0.2466429);(290.074867,0.03665231);(291.076957,0.00193103);(301.034263,0.00106408);(302.039234,0.00012751);(303.050756,0.00932682);(304.056132,0.00010862);(304.149111,0.00009319);(313.034737,0.00021196);(314.34097,0.000084);(321.492181,0.00006861);(331.04572,0.00369322);(335.274299,0.00011118);(339.047722,0.00009906);(346.257686,0.00009533);(352.257599,0.00009272);(356.118712,0.00009761);(356.50785,0.00010329);(356.986679,0.00009572);(361.929648,0.00010175);(370.809059,0.00008934);(373.410335,0.00007712);(376.553512,0.00009739);(378.596744,0.00010456);(396.981696,0.00009599);(404.030817,0.00012888);(423.659229,0.00007628);(434.333662,0.00010682)
LC-MS/MSLC-ESI-QFTPositivemediumView Spectrum(50.484926,0.00009354);(51.023885,0.00034514);(51.428325,0.00019868);(51.697345,0.00014651);(52.042337,0.00009361);(52.26598,0.00008943);(52.503583,0.00009642);(54.018497,0.00010238);(54.432691,0.00008519);(54.434177,0.00016626);(54.484901,0.00015022);(54.791535,0.00008668);(55.018682,0.00121482);(55.054956,0.00074353);(55.335199,0.00022345);(55.735144,0.0001523);(56.112866,0.00012045);(56.446272,0.00010321);(56.479524,0.00009723);(56.691892,0.00020894);(56.695295,0.00014787);(56.866983,0.0001024);(56.910148,0.00010978);(57.034258,0.00081665);(57.070639,0.00233129);(57.115211,0.00010043);(57.13913,0.00009626);(57.161158,0.00019605);(57.496916,0.00009179);(59.016924,0.00009044);(59.049917,0.00262145);(59.882811,0.0001821);(60.045114,0.00032969);(60.889967,0.00012449);(61.029111,0.00299348);(61.393255,0.00009329);(62.060897,0.0003212);(62.260769,0.00021674);(63.31681,0.00009315);(63.763341,0.0000881);(64.657867,0.00009601);(65.03952,0.00012074);(65.467345,0.00009993);(65.638892,0.00011192);(65.946097,0.00010826);(66.429194,0.00013911);(66.582333,0.00009493);(67.054916,0.00072898);(67.559407,0.00009551);(67.990725,0.00009279);(68.830438,0.00009953);(68.997926,0.00042882);(69.034202,0.00432944);(69.070473,0.00008307);(69.182176,0.0001059);(70.065844,0.0003806);(71.049811,0.00176916);(71.190478,0.00009883);(71.576431,0.00009029);(71.675663,0.00015885);(71.86638,0.00016597);(72.148831,0.0000954);(72.16782,0.00010323);(73.029099,0.00062479);(73.047428,0.00622224);(74.17503,0.0000863);(74.625339,0.00007991);(74.760177,0.00009159);(75.019488,0.00009795);(75.071772,0.00015869);(75.515899,0.00008823);(76.099172,0.00012092);(76.281915,0.00009758);(76.529996,0.0001025);(77.733302,0.00009103);(77.860708,0.00009325);(78.27967,0.00011946);(78.512612,0.00010479);(78.514353,0.00011645);(79.018526,0.00052628);(79.021624,0.00011084);(79.877133,0.00011441);(80.263154,0.00009199);(80.504819,0.00016554);(81.033983,0.00113385);(81.070496,0.00050017);(82.701015,0.00009571);(82.926069,0.00008467);(83.049684,0.00010121);(83.086069,0.00326962);(83.631621,0.00023414);(84.334497,0.00011109);(84.450107,0.00009774);(84.859017,0.00010496);(85.028876,0.07169194);(85.040185,0.00026595);(85.065421,0.00024886);(85.333374,0.0001051);(85.520224,0.00023566);(86.032315,0.00179346);(86.096928,0.00151242);(86.802574,0.00010443);(87.044595,0.00183686);(87.718726,0.00010811);(89.0602,0.00506701);(89.154006,0.00012458);(89.813627,0.00010851);(90.187877,0.0001042);(90.504103,0.00010572);(90.810691,0.00011196);(91.039438,0.00537749);(91.055009,0.00025937);(91.057799,0.01065998);(93.205569,0.00015731);(94.05569,0.00017417);(95.049542,0.0038666);(95.085895,0.00058088);(96.264535,0.00014787);(97.028753,0.01540319);(97.065175,0.00024949);(97.46547,0.00014584);(99.044358,0.00229085);(101.688094,0.0000949);(102.091711,0.00022615);(102.322559,0.00010849);(104.111301,0.00017314);(104.692652,0.00018346);(105.033797,0.00066789);(105.070356,0.00009722);(107.191583,0.00009667);(109.02866,0.00568553);(109.101715,0.00010359);(109.658585,0.00010199);(109.731339,0.00010437);(110.032328,0.00009314);(110.277359,0.00011896);(111.007941,0.00732454);(111.044209,0.00361822);(111.080505,0.00010986);(112.076016,0.00026913);(112.43909,0.00015928);(113.521833,0.00008829);(113.558107,0.00012508);(115.039018,0.00017054);(116.157444,0.00007988);(119.049346,0.0010126);(121.028275,0.00045781);(121.065005,0.00325908);(121.102327,0.00008221);(121.591885,0.00010664);(123.035739,0.00031848);(123.044125,1.0);(124.047434,0.06746353);(125.023334,0.00132936);(125.048126,0.00029965);(127.038984,0.02683689);(128.04239,0.00053172);(130.510901,0.00009594);(131.063092,0.00011278);(133.085905,0.00192396);(133.655044,0.00010752);(135.043927,0.0007064);(137.02334,0.00024515);(137.059655,0.0002629);(138.054871,0.00009988);(139.029324,0.00064327);(139.038873,0.83519973);(140.042107,0.05689893);(140.562261,0.0001049);(141.043285,0.00102812);(141.091304,0.00011237);(142.584099,0.00019406);(143.033725,0.0024013);(143.741001,0.00009977);(144.47578,0.00010951);(145.049383,0.03030076);(145.055651,0.00017909);(145.371309,0.00009823);(146.052286,0.00029736);(147.037572,0.00059432);(147.043917,0.06320827);(148.047231,0.00517909);(149.04476,0.00101386);(149.290087,0.00009824);(151.03888,0.13845694);(151.075102,0.00011515);(152.042183,0.01082286);(153.01806,0.36736472);(153.72949,0.00010502);(154.021492,0.02577946);(155.022829,0.00028694);(156.858795,0.00013821);(157.218198,0.0002122);(158.366607,0.0001021);(160.851356,0.00010502);(161.059543,0.00381717);(162.590366,0.00020654);(163.038811,0.01020998);(163.060011,0.00305219);(163.075274,0.00689667);(163.572996,0.00009933);(164.041383,0.00010967);(165.054532,0.0762781);(165.062265,0.00075309);(165.090919,0.00081291);(166.050982,0.00009843);(166.057815,0.00724705);(166.277383,0.0000844);(167.033665,0.00092851);(167.055266,0.00487239);(169.049344,0.00788073);(169.168383,0.00010043);(169.304452,0.00015067);(169.567515,0.00010819);(170.643107,0.00010956);(170.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LC-MS/MSLC-ESI-QFTNegativehighView Spectrum(50.169681,0.00029393);(51.148027,0.00018234);(51.418123,0.00018802);(51.647008,0.00033818);(52.151753,0.00018092);(52.666902,0.00032141);(53.817112,0.00022654);(55.116566,0.00018012);(56.387865,0.00033344);(56.51365,0.00031695);(56.787689,0.00032401);(57.033109,0.01465457);(57.041169,0.00039012);(57.402222,0.00031954);(58.007203,0.00017726);(58.276892,0.00033933);(60.03568,0.00019862);(61.043446,0.00028399);(61.118751,0.00025297);(61.321345,0.00032928);(63.362362,0.00035719);(64.018542,0.0003732);(64.088763,0.00034392);(64.279524,0.00029014);(65.552579,0.00024628);(66.855896,0.00038286);(67.179928,0.00037627);(67.521613,0.00023743);(67.719351,0.00035461);(67.978923,0.00037767);(68.030215,0.00039181);(68.455049,0.00040436);(69.033104,0.00311788);(70.267486,0.00034129);(70.432853,0.00031611);(71.50831,0.00028097);(72.766217,0.0003404);(72.999596,0.00027311);(74.580003,0.00031191);(75.203109,0.00033873);(75.973383,0.00035181);(77.923233,0.00037221);(77.935023,0.0003004);(79.017443,0.00196479);(79.079225,0.00018752);(80.783544,0.00044182);(81.033058,0.0228302);(81.314301,0.00032156);(81.777951,0.00034521);(83.012356,0.01736679);(83.829529,0.00035025);(83.833978,0.00041399);(83.939958,0.00033586);(83.995816,0.00028066);(85.840801,0.00034534);(87.163835,0.00025953);(87.705086,0.0002925);(88.928333,0.00041691);(89.888845,0.00038164);(90.354151,0.00018111);(91.983404,0.00018668);(92.111952,0.00037089);(92.280288,0.00037556);(92.473587,0.00019068);(93.033057,0.00020016);(93.477705,0.00025281);(93.631729,0.00033273);(95.012364,0.00864368);(95.048726,0.00956685);(95.327731,0.0003602);(97.028012,0.03444488);(98.534338,0.00035893);(98.641218,0.00036276);(98.69548,0.00037944);(99.696049,0.00028781);(100.319592,0.00031351);(101.250198,0.00031597);(103.615073,0.00019134);(104.183981,0.00039186);(104.427826,0.00017895);(104.62117,0.00031774);(104.848941,0.00034597);(106.276861,0.00026204);(106.812905,0.00030709);(107.012384,0.00847194);(107.703256,0.00031401);(107.8331,0.00034938);(108.020229,0.00058226);(108.506664,0.00039509);(109.003934,0.00034866);(109.028075,0.12467111);(109.236509,0.00029913);(109.846576,0.00033196);(110.031422,0.00382595);(110.767602,0.0003249);(111.007362,0.00506123);(112.693195,0.00034981);(112.877552,0.00021732);(114.024388,0.00045044);(114.532273,0.00044976);(115.945015,0.00033759);(116.656843,0.00038552);(116.994907,0.00041122);(117.105956,0.00026699);(117.891145,0.00041329);(121.028125,0.01607074);(122.035939,0.00450756);(123.007372,0.05922598);(123.043785,0.05445257);(124.015228,0.07855705);(124.047014,0.0006412);(124.99708,0.00104459);(125.023062,1.0);(125.049035,0.00089078);(126.026344,0.05359828);(126.650999,0.00037597);(127.027023,0.00034994);(130.394337,0.000311);(130.945176,0.00024289);(131.961341,0.00040644);(133.027675,0.00025784);(135.043721,0.00748872);(135.928296,0.00033232);(136.579993,0.00035049);(136.901022,0.00040328);(136.986556,0.00223143);(137.023068,0.09296227);(137.388207,0.00031981);(137.854739,0.00038129);(138.025975,0.00123716);(139.002449,0.00805994);(139.038769,0.01553528);(140.01024,0.00974631);(141.017999,0.00162396);(141.36833,0.00022747);(142.073014,0.00036601);(142.350753,0.00034297);(144.94636,0.00035771);(145.028215,0.03367215);(145.205803,0.00036613);(146.036088,0.00210466);(146.778337,0.00034942);(148.595535,0.00030105);(149.023092,0.04584041);(150.031077,0.01743134);(150.096576,0.00024502);(151.002711,0.00143718);(151.038788,0.09430069);(152.042292,0.0023035);(152.919495,0.00038271);(153.348297,0.00042054);(153.955471,0.00036774);(154.600666,0.00033291);(155.370211,0.00026953);(158.045339,0.0003496);(159.043966,0.01646758);(159.317864,0.00033584);(160.051651,0.00312296);(160.337075,0.00038039);(161.023223,0.00547925);(161.059549,0.03848552);(162.030953,0.00633094);(162.063356,0.00043492);(162.732782,0.00036349);(163.038852,0.00234488);(164.010256,0.01887237);(165.018082,0.0431311);(166.026356,0.00109308);(166.997473,0.00135662);(167.033732,0.00869784);(168.005288,0.0149277);(168.440096,0.00042438);(169.013006,0.90999276);(170.016412,0.05652903);(170.130363,0.00032857);(171.01763,0.00033187);(172.215671,0.00045135);(173.059978,0.00046132);(174.030455,0.00044513);(174.251786,0.00045569);(175.038825,0.01103662);(175.075268,0.00402487);(177.054421,0.00075659);(179.033946,0.04145893);(179.178486,0.0003022);(180.036919,0.00019454);(180.596353,0.00022607);(181.229774,0.00033009);(182.619535,0.00036463);(182.805628,0.00022155);(182.998786,0.00038971);(183.044319,0.00030716);(184.051714,0.00028254);(184.267606,0.00019987);(185.0597,0.01060455);(185.913123,0.000285);(187.039046,0.03403761);(187.929899,0.00038033);(188.046796,0.02193438);(188.672279,0.0004037);(190.910814,0.00053712);(193.013254,0.0552535);(194.016538,0.00174747);(197.903958,0.00036358);(198.378445,0.00037379);(199.075408,0.00133398);(199.656881,0.000305);(201.054655,0.00267877);(202.062456,0.01269331);(203.070554,0.10848354);(203.628899,0.00027623);(204.073781,0.00776237);(205.013071,0.0020441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LC-MS/MSLC-ESI-QFTNegativehighView Spectrum(50.25731,0.00027043);(50.37711,0.00020285);(50.977816,0.00025121);(52.352684,0.0002767);(53.397914,0.00023996);(53.815688,0.00018128);(54.472203,0.00022558);(54.595477,0.00028421);(54.94255,0.00021293);(54.984821,0.00021938);(55.37568,0.00018472);(55.42547,0.00023941);(55.849208,0.00021992);(56.806966,0.00021842);(56.899306,0.00021817);(57.033111,0.05800219);(57.065365,0.00025851);(57.707565,0.00027798);(58.140917,0.00031263);(58.995697,0.00019587);(59.636071,0.00021262);(59.8705,0.00248838);(60.130132,0.00021997);(61.129324,0.00023984);(61.26732,0.00024755);(62.414469,0.00023902);(63.027591,0.00018645);(63.672354,0.00019556);(64.165115,0.00027388);(64.54469,0.00023929);(64.798264,0.00020226);(65.001755,0.0008587);(65.03826,0.0005235);(65.365641,0.00013516);(67.01449,0.00027123);(67.017442,0.0081553);(67.159011,0.00011148);(67.301367,0.00011252);(67.462656,0.00024616);(67.906926,0.00022644);(68.99666,0.00053365);(69.033114,0.05505879);(69.060844,0.00022027);(69.219281,0.00025143);(69.273404,0.00025116);(70.072636,0.00027098);(70.216591,0.0002894);(70.85994,0.00019754);(71.118136,0.00026943);(71.860332,0.00019467);(71.9762,0.00023924);(72.397688,0.00018909);(72.403355,0.00012632);(72.660076,0.00028373);(73.125399,0.0003021);(73.170801,0.00018911);(73.627518,0.0003003);(73.695944,0.00028804);(73.876104,0.0002573);(74.195149,0.0002246);(74.998314,0.00028195);(75.186335,0.0002825);(75.345823,0.00024769);(75.364827,0.00024923);(75.484521,0.00027797);(76.071247,0.00019559);(76.891418,0.00018557);(77.854166,0.00020725);(78.009629,0.00241714);(78.737209,0.00024483);(79.017386,0.01160195);(79.595997,0.00023759);(79.658896,0.00021154);(79.880195,0.00029906);(80.025156,0.00105445);(80.619438,0.00023374);(80.621844,0.00024297);(80.622733,0.00025266);(80.623294,0.00026353);(80.740571,0.00013439);(81.033107,0.06204913);(81.764818,0.00023159);(82.004583,0.00054785);(82.036528,0.00089575);(82.250921,0.00026807);(82.741443,0.00022421);(83.012412,0.04299673);(84.008603,0.00031784);(84.559511,0.00013109);(85.819343,0.00021608);(85.870377,0.00025696);(86.542042,0.0002093);(88.346209,0.00027402);(91.551941,0.00023603);(92.41588,0.00022903);(93.033126,0.01876712);(93.403319,0.00027128);(93.435043,0.00018766);(93.933511,0.00025343);(95.012431,0.02072127);(95.048794,0.02602726);(97.028048,0.08117907);(97.101128,0.00023956);(97.806029,0.00024379);(98.031406,0.00062449);(99.043781,0.00076813);(99.415407,0.00022857);(100.056982,0.00022359);(101.215601,0.00025969);(102.552325,0.00024543);(102.946674,0.00018161);(104.298965,0.00022285);(104.684326,0.00023768);(104.846838,0.00029982);(105.033111,0.0028248);(107.012442,0.0706247);(107.048952,0.00148497);(108.015946,0.00220306);(108.020225,0.00713274);(109.02807,0.16398668);(109.583637,0.00019366);(109.999234,0.00026504);(110.031435,0.00623731);(111.007344,0.00802534);(111.051609,0.00029441);(113.059435,0.00016879);(115.053963,0.00076698);(115.622011,0.00024715);(116.055046,0.00014869);(117.033191,0.00376139);(117.532259,0.00023797);(119.048826,0.00020296);(120.790611,0.00025894);(120.814628,0.00026484);(121.028133,0.03385164);(122.03595,0.0130041);(122.576066,0.00020726);(123.007383,0.02480872);(123.03885,0.0017481);(123.043798,0.13738308);(124.015238,0.07636995);(124.047065,0.00582241);(124.998888,0.00051307);(125.023049,1.0);(125.049891,0.00090719);(125.225644,0.00029918);(125.75812,0.00029165);(126.026367,0.05347075);(127.002389,0.00016486);(127.432129,0.00023068);(129.219064,0.0003151);(130.041494,0.00015502);(130.095151,0.00014283);(131.048778,0.00102672);(131.300711,0.00025638);(133.028238,0.00299142);(133.06452,0.00093678);(135.043711,0.01562116);(135.110423,0.00032471);(135.655841,0.00029507);(136.187524,0.00029564);(136.986449,0.00168317);(137.023067,0.06934792);(138.025922,0.00080484);(138.031062,0.00253887);(139.002328,0.00587303);(139.038722,0.02228814);(140.01017,0.01089558);(140.042437,0.0003666);(140.705694,0.00024495);(141.709144,0.00035139);(142.809639,0.00028369);(143.049029,0.00142475);(144.571965,0.00026923);(145.02819,0.02953586);(146.036128,0.01472712);(147.0439,0.00170511);(149.023075,0.03052863);(150.03104,0.01694762);(151.038795,0.04663304);(151.794067,0.00023114);(152.042341,0.00082704);(153.449214,0.00028322);(154.997534,0.00018813);(157.064438,0.00197045);(158.014819,0.00021041);(158.03591,0.00151815);(159.043918,0.03463909);(159.782286,0.00026672);(160.051904,0.00726084);(161.023187,0.00409185);(161.059667,0.02837349);(162.030986,0.00362041);(162.062726,0.00088943);(163.038723,0.00348151);(164.010283,0.02103325);(165.018167,0.01526783);(166.66584,0.00021805);(168.527691,0.00030158);(169.013007,0.09705308);(170.016382,0.00242364);(172.217467,0.00030953);(172.817069,0.00025321);(172.88901,0.0001945);(173.059701,0.00647919);(174.031262,0.0010258);(174.444674,0.00017935);(175.03895,0.00495915);(175.07525,0.0105618);(177.054574,0.00147352);(181.064616,0.00030698);(181.849327,0.00013428);(183.043991,0.00438202);(183.074573,0.0002511);(183.21851,0.00024531)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LC-MS/MSLC-ESI-QFTPositivehighView Spectrum(50.025107,0.00017611);(50.433015,0.00034847);(50.472651,0.00023444);(50.606794,0.00037606);(50.695909,0.00024487);(51.023859,0.00060183);(51.207503,0.00020998);(51.328664,0.00025635);(51.625529,0.00019694);(51.643887,0.00024727);(52.041156,0.00024771);(52.104399,0.0002345);(53.144466,0.00021619);(53.834777,0.00027854);(54.320271,0.00028513);(54.789613,0.00023831);(55.018629,0.00398178);(55.055053,0.00066876);(55.428339,0.00023227);(55.909552,0.00044681);(56.400764,0.00020314);(56.75263,0.00020161);(57.0342,0.00030659);(57.070664,0.0039633);(57.132859,0.00020175);(57.852484,0.00039261);(58.509729,0.00021424);(59.049919,0.00218049);(59.824917,0.00047054);(59.914092,0.00050936);(60.38322,0.00048624);(61.029178,0.00330449);(61.340108,0.00019669);(61.685885,0.00021282);(61.951521,0.00021832);(63.109855,0.00028188);(63.193884,0.00034617);(63.376054,0.00025896);(63.971326,0.00028454);(64.183946,0.00020132);(64.985913,0.00022148);(66.001005,0.00044005);(66.474632,0.00019856);(66.807464,0.0001825);(67.054912,0.00348195);(67.506049,0.00026932);(68.002516,0.00017411);(68.814813,0.0002346);(68.916707,0.00024115);(68.997827,0.00357964);(69.034164,0.00649862);(69.070635,0.00111606);(69.160985,0.00021606);(69.249698,0.00021393);(69.738524,0.00019993);(70.038194,0.00019965);(70.065837,0.00020396);(70.366955,0.00024463);(70.805085,0.00022427);(70.955032,0.00020695);(71.049755,0.00022004);(71.651382,0.00021244);(72.150803,0.00025735);(73.02905,0.00029379);(73.047463,0.00670949);(73.558441,0.00035138);(73.644825,0.00023191);(73.793571,0.00022996);(74.093723,0.0001983);(74.284579,0.00020355);(74.459724,0.00020564);(75.669728,0.00018067);(76.204146,0.00042388);(77.03917,0.00155879);(78.093803,0.00024232);(78.470364,0.00024887);(78.486826,0.00022036);(78.570818,0.00019704);(78.896359,0.00017593);(79.018394,0.00382438);(79.840183,0.00019243);(79.853115,0.00021552);(80.141848,0.00021204);(80.35552,0.00017462);(80.771653,0.00022196);(81.034003,0.00155013);(81.070376,0.00071461);(81.159388,0.00019591);(81.424167,0.00022568);(82.336883,0.00017099);(83.049672,0.00056364);(83.085922,0.00098664);(84.126493,0.00022718);(84.71459,0.00022397);(85.028883,0.07214714);(85.039828,0.00020868);(85.065183,0.00027248);(85.263103,0.0002152);(86.032311,0.00030958);(86.073952,0.00019479);(86.096996,0.00169919);(86.706904,0.00017646);(87.044506,0.00042654);(87.225171,0.00023974);(88.130915,0.00028776);(89.060195,0.00221518);(89.293729,0.00021619);(90.075312,0.00020715);(90.338486,0.00021123);(91.039466,0.00109135);(91.054941,0.00021196);(91.05782,0.01091755);(91.504895,0.00037505);(93.033935,0.00080288);(93.070236,0.00048661);(93.693198,0.00022466);(95.049544,0.01330363);(95.085843,0.00035152);(95.909685,0.00021052);(96.643532,0.00020698);(96.897622,0.00023765);(97.02875,0.02008831);(97.590611,0.00022878);(98.508719,0.00022607);(99.044229,0.00175531);(100.614796,0.00026713);(102.146311,0.00022091);(105.033787,0.00477464);(106.308726,0.00022932);(107.060739,0.0002163);(107.510503,0.00020135);(107.574095,0.0002039);(108.264671,0.00024347);(109.028696,0.00431831);(109.342392,0.00025965);(109.594505,0.00018386);(109.953421,0.00024115);(110.728131,0.00047671);(111.007801,0.0060781);(111.044222,0.01228606);(112.490262,0.00021178);(112.676434,0.00018945);(112.842879,0.00025401);(112.98668,0.00024024);(116.017455,0.00028087);(119.049218,0.01004037);(119.812028,0.00026364);(120.709123,0.00022028);(121.06495,0.00196667);(121.884709,0.00026623);(122.47707,0.00023572);(123.044114,1.0);(124.047431,0.06762232);(125.023328,0.00503005);(126.511253,0.00020843);(127.038916,0.02153824);(127.498795,0.00026424);(127.904818,0.00025473);(130.116777,0.00025957);(130.675184,0.00024034);(132.048444,0.0002488);(135.043835,0.00140431);(135.645644,0.00018884);(136.952584,0.00027369);(137.023369,0.00037489);(137.059681,0.00023637);(138.054929,0.00033702);(138.493824,0.00020732);(139.038865,0.82296352);(140.0421,0.05284942);(140.158389,0.00021392);(140.342901,0.00021558);(140.578058,0.00024284);(140.638908,0.00028438);(141.043344,0.00051679);(143.016558,0.00021305);(143.033774,0.02007703);(143.171973,0.00025367);(144.416147,0.00023283);(144.82709,0.00019198);(145.049333,0.00450233);(145.240686,0.00043528);(147.0439,0.08830157);(148.047011,0.0041213);(148.052385,0.0002414);(148.465795,0.00030274);(151.038845,0.09570128);(151.40256,0.00021233);(151.636012,0.00025732);(151.82341,0.00022777);(152.042206,0.00395312);(153.018043,0.39538584);(153.029265,0.00988265);(153.053998,0.00061969);(153.300427,0.00021419);(154.021401,0.02705671);(154.717763,0.0002225);(155.786317,0.00026355);(158.08148,0.00019386);(161.059472,0.01387833);(163.038784,0.00801553);(163.075198,0.00099892);(165.054496,0.03279205);(166.05789,0.00026279);(167.055221,0.0022641);(167.224158,0.00020621);(169.049088,0.00085193);(172.341849,0.00021513);(172.401263,0.00022406);(177.05448,0.00859172);(179.070147,0.00709467);(182.655264,0.00021836);(184.048247,0.00020753);(189.054426,0.0144528);(192.696784,0.00052866);(1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LC-MS/MSLC-ESI-QFTPositivehighView Spectrum(50.01587,0.0027942);(50.131179,0.00035253);(50.714203,0.00038101);(50.732955,0.00024833);(51.023695,0.02513799);(51.25149,0.00060751);(51.272667,0.00023074);(52.421742,0.00027048);(52.812747,0.00045523);(53.00307,0.00022746);(53.039343,0.01462795);(53.53639,0.00031256);(54.042567,0.00027947);(54.046241,0.00027588);(54.759773,0.00051086);(55.018564,0.0314994);(55.054968,0.01084103);(55.214868,0.00029335);(55.576617,0.00028619);(55.792904,0.00041142);(55.932298,0.00025055);(55.991201,0.00030006);(56.176502,0.00045625);(56.27797,0.0004245);(56.345546,0.00027292);(56.75096,0.00030232);(56.837216,0.00023326);(56.965557,0.00024952);(57.034242,0.00563651);(57.070581,0.00438651);(57.440456,0.00033913);(57.518054,0.00024048);(58.065853,0.00026974);(58.741282,0.00025736);(58.944879,0.00026608);(59.050067,0.00035586);(59.079507,0.00025707);(59.372934,0.00030041);(59.468301,0.00024874);(59.544682,0.00026025);(59.595114,0.00024391);(59.82699,0.00026662);(60.52678,0.00083516);(60.528353,0.00122332);(60.767363,0.00026215);(61.029108,0.00747825);(61.41032,0.00027225);(61.721579,0.00026601);(62.6476,0.0003738);(62.727467,0.00026051);(63.294913,0.00026494);(64.413724,0.00023394);(65.039245,0.02533512);(65.533082,0.00024105);(67.018552,0.00475225);(67.05488,0.04135441);(67.515573,0.00043834);(67.967756,0.00028923);(68.058114,0.00028854);(68.997731,0.03473202);(69.034139,0.03045378);(69.070514,0.00061821);(70.065895,0.00054843);(70.237275,0.00033637);(70.312422,0.00029696);(71.013487,0.00111965);(71.049883,0.00077361);(71.219228,0.00024237);(71.830118,0.00029211);(72.235173,0.00027191);(72.377839,0.00033107);(72.49797,0.00024786);(72.756444,0.00025648);(72.78238,0.00029413);(73.029185,0.00053177);(73.047445,0.00359804);(73.896554,0.00028226);(74.041178,0.00027111);(74.17606,0.00030775);(74.178447,0.00025839);(75.331638,0.00034741);(76.257976,0.00037946);(76.324885,0.00043515);(76.338433,0.00036377);(76.40333,0.00025347);(76.615408,0.00028214);(77.00535,0.00024239);(77.039113,0.02333894);(77.504127,0.0002685);(77.675724,0.00046891);(79.018375,0.08742559);(79.054736,0.00057961);(80.021718,0.00034318);(80.569429,0.00027844);(80.630975,0.00026574);(80.745978,0.00027941);(81.034016,0.00821005);(81.070433,0.00036484);(81.67577,0.00031423);(81.980568,0.00025017);(83.049661,0.02343963);(83.089621,0.00026004);(83.542935,0.00027168);(84.044939,0.0002576);(84.126415,0.00026074);(84.145495,0.00025435);(84.545195,0.00026326);(85.028888,0.06294557);(86.096822,0.00108343);(86.69651,0.00030176);(87.044634,0.00032975);(87.151722,0.00028072);(89.509319,0.00025325);(89.74205,0.00028715);(90.858431,0.00056695);(91.05464,0.01631047);(91.057776,0.01421382);(92.228795,0.00048741);(92.477462,0.00030076);(92.516682,0.00027172);(93.033865,0.02250597);(95.049523,0.06600559);(95.288256,0.00031199);(95.9202,0.00029751);(97.028781,0.04158708);(97.221586,0.00029954);(98.46769,0.00058113);(99.044641,0.00127125);(99.688616,0.00051359);(100.823866,0.00047909);(103.571567,0.00034369);(105.033826,0.04087886);(105.044984,0.00685845);(105.070192,0.0006141);(105.242277,0.00028392);(105.412717,0.00048902);(105.489562,0.00029474);(107.013087,0.0198049);(107.049411,0.00466599);(107.226948,0.00063978);(108.206421,0.00029435);(108.665318,0.00026257);(109.028621,0.00327142);(109.490666,0.00030159);(111.007786,0.00112739);(111.044255,0.09383265);(111.567393,0.00030331);(111.623102,0.00031991);(112.047572,0.00124201);(113.226231,0.00024813);(113.54404,0.00032772);(115.054445,0.00347044);(115.972802,0.00028271);(115.988859,0.00023349);(116.735407,0.00029666);(119.049271,0.03539688);(120.052806,0.00028731);(121.028484,0.0076582);(121.053789,0.00032808);(121.064882,0.00175635);(122.751836,0.00031049);(123.008085,0.00091423);(123.044127,1.0);(123.229539,0.0002871);(124.047446,0.06738981);(125.023369,0.04182019);(126.53646,0.00030078);(126.917368,0.00026046);(127.039098,0.00546137);(130.031764,0.00025212);(131.049041,0.00031922);(132.649349,0.00043945);(133.064714,0.0042181);(135.043897,0.00542309);(135.221581,0.00032121);(136.103571,0.00032365);(137.023128,0.00394292);(137.059712,0.0007088);(137.266457,0.0002899);(139.03887,0.69349891);(140.042105,0.04425343);(141.042815,0.00062211);(142.438044,0.00027974);(143.033747,0.0999511);(143.048882,0.00690154);(144.036977,0.00169211);(145.065026,0.00090944);(146.060622,0.00026843);(147.043924,0.0919324);(147.413923,0.00030803);(147.817497,0.00049927);(148.047397,0.00392675);(149.059508,0.00092491);(149.913898,0.00031497);(151.039004,0.02560306);(151.59563,0.00045409);(153.018114,0.255846);(153.028785,0.05458773);(153.054756,0.00028953);(154.021526,0.01489867);(154.725982,0.00029035);(161.059614,0.02870989);(162.122685,0.00026551);(162.226696,0.00029615);(162.917927,0.00060455);(163.038848,0.00422638);(165.054543,0.00326129);(165.567188,0.00026836);(166.021838,0.00032327);(167.055423,0.00080632);(170.246164,0.00055673);(172.968284,0.00031113);(174.053986,0.00033682);(177.054536,0.01204927);(179.061849,0.00027694);(179.07,0.00215428);(181.06358,0.00091976);(182.803434,0.00036231);(184.196018,0.00028205);(185.836278,0.00027316);(186.055516,0.00030554);(186.198468,0.00027723);(189.054598,0.00776976);(189.567544,0.00031677);(190.065443,0.00065708);(202.049629,0.00230962);(203.034369,0.00026153);(207.066285,0.00037175);(208.752429,0.0002998);(209.342849,0.0003038);(211.465364,0.00028573);(211.972463,0.00030344);(213.002104,0.00060919);(213.307841,0.00026179);(214.047318,0.00031527);(216.41922,0.00023493);(218.189231,0.00024114);(220.122465,0.00031106);(220.166613,0.00158147);(220.171039,0.00185017);(220.18224,0.00304505);(220.193108,0.00092466);(223.885821,0.00029226);(225.042875,0.00028004);(227.020851,0.00028053);(227.227532,0.00032046);(230.866978,0.00055873);(232.247572,0.00029382);(232.594625,0.00026802);(232.769788,0.00029274);(233.516546,0.00029038);(255.063813,0.00030005);(259.510548,0.00026147);(260.530261,0.00027075);(262.508242,0.00032991);(263.008289,0.00027604);(269.097614,0.00037829);(270.398993,0.00055432);(274.927453,0.00034702);(276.048963,0.00052006);(276.898987,0.00031975);(279.46923,0.00032661);(283.487856,0.00029656);(283.887858,0.00030298);(287.363776,0.00028687);(293.584017,0.00027559);(294.538735,0.00025896);(297.156991,0.00028422);(300.91586,0.00060294);(302.535914,0.0002811);(307.059775,0.00030211);(307.399622,0.00036787);(310.285873,0.0006287);(313.493597,0.00030726);(318.930553,0.00028136);(321.074187,0.00028464);(321.156899,0.00029929);(325.235964,0.00032099);(326.269028,0.00028);(327.700771,0.00029057);(334.063924,0.00028534);(337.902764,0.0002582);(344.666354,0.00048556);(346.339046,0.00044916);(352.718591,0.00028329);(353.995778,0.000314);(365.888326,0.00026018);(383.637598,0.00039067);(395.754657,0.00033664);(396.361449,0.00035409);(396.961873,0.00025462);(397.638393,0.00037649);(419.209732,0.0004331);(421.417244,0.00029295);(423.030147,0.0002816);(432.003771,0.00027454);(432.453105,0.00044926);(447.348837,0.00050516)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(109.0289544,1.783797258);(111.0446045,0.6526028014);(123.0446045,4.090485221);(125.023869,2.669522389);(125.0602545,0.9415405063);(127.0395191,0.2953424249);(127.0759046,0.5350809175);(137.023869,1.33309388);(139.0395191,29.59746035);(141.0551691,1.522637258);(143.0708192,0.8716206668);(145.0864693,0.7523839147);(147.0446045,0.4786708365);(153.0187836,10.7608809);(155.0344337,0.243055914);(171.0293483,0.8360815027);(195.0293483,0.2828295582);(261.0762985,0.2630466362);(271.0606485,1.420689623);(273.0762985,8.498512813);(275.0919486,1.097599765);(291.0868632,2.131191881);(317.0661278,0.5788980891);(321.0610424,0.7595372417);(333.0610424,0.7776773977);(411.0716071,0.4653980091);(413.0872571,0.5106409894);(425.0872571,0.7294988179);(425.0872571,2.038712962);(425.0872571,0.7775757941);(443.0978218,22.30393368)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(107.0496898,1.097508084);(109.0289544,2.606482282);(111.0446045,1.098538788);(123.0446045,17.45637739);(125.023869,4.11626458);(125.0602545,2.454832089);(127.0395191,0.4528314255);(127.0759046,1.987736603);(137.023869,3.486181479);(139.0395191,24.10218857);(141.0551691,0.7436459649);(143.0708192,0.7118920506);(145.0864693,0.5954294193);(151.0395191,2.417828853);(153.0187836,13.77929237);(259.0606485,1.960678549);(261.0762985,3.226889055);(271.0606485,0.7690458675);(273.0762985,4.424967855);(291.0868632,1.226859755);(305.0661278,0.4298605028);(319.0453923,0.6829478201);(321.0610424,1.503002718);(333.0610424,0.6143406266);(385.0923425,0.4604562053);(411.0716071,0.4847824433);(413.0872571,1.000751172);(413.0872571,1.20000631);(425.0872571,0.6557569985);(425.0872571,1.091404325);(443.0978218,3.16121984)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(53.03912516,1.468875748);(68.99765427,1.115756045);(69.03403978,2.684045129);(79.01838972,0.8625978701);(80.99765427,1.247906319);(81.03403978,2.826762611);(85.0289544,0.901588591);(93.03403978,1.758149119);(95.01330434,2.21616234);(95.04968984,1.29135328);(97.0289544,4.819497375);(107.0496898,4.016158562);(109.0289544,2.615974952);(109.0653399,1.05221681);(111.008219,1.466660729);(113.023869,1.258309998);(123.008219,2.65033958);(123.0446045,16.10511995);(125.023869,2.39837271);(125.0602545,3.774116368);(127.0759046,2.437058779);(135.0446045,1.675261928);(137.023869,1.935241369);(137.0602545,1.35588599);(139.0395191,19.22579035);(141.0551691,2.251578193);(143.0708192,1.386094353);(145.0864693,1.266101488);(151.0395191,0.920962722);(153.0187836,9.580695);(425.0872571,1.435365738)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(109.0289544,1.657528273);(121.0289544,0.3941530691);(123.008219,0.3404611221);(125.023869,6.180062492);(127.0395191,0.2230115729);(137.023869,1.203528702);(139.0395191,0.2215882085);(151.0031336,2.51651497);(166.9980482,0.80649727);(169.0136983,12.30851395);(171.0293483,0.2196322917);(195.0293483,0.1850888881);(271.0606485,1.829938005);(289.0712131,6.503291143);(303.0504777,1.029870132);(315.0504777,0.2145471462);(319.0453923,0.9158056363);(331.0453923,1.145150313);(333.0610424,0.7003148889);(355.0817778,0.336987985);(369.0610424,0.3817530741);(371.0766924,0.2144881896);(383.0766924,0.443987827);(399.0716071,0.2664035157);(399.0716071,0.3625389984);(411.0716071,0.4623345537);(411.0716071,0.4231059825);(423.0716071,0.7701652809);(423.0716071,1.896819436);(425.0508716,0.3355646094);(441.0821717,55.51035247)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(109.0289544,3.419909741);(121.0289544,0.6851130166);(123.008219,0.9769560512);(125.023869,11.84619073);(127.0395191,1.05831918);(133.0289544,0.8318327524);(137.023869,5.50077443);(151.0031336,4.423716317);(163.0395191,1.105993025);(166.9980482,0.7167637557);(169.0136983,18.06880412);(193.0136983,0.6020957523);(195.0293483,0.8325450442);(245.0449984,0.7121462912);(271.0606485,4.1349612);(273.0762985,1.158390047);(289.0712131,4.136195993);(301.0348276,1.674823591);(303.0504777,10.37546084);(315.0504777,2.567902837);(319.0453923,0.9955968004);(381.0610424,0.7868817416);(383.0766924,1.455296386);(397.055957,0.8586285979);(399.0716071,1.191929045);(399.0716071,1.361081066);(411.0716071,0.6435581022);(423.0716071,1.194080089);(423.0716071,2.30186557);(425.0508716,2.049266495);(441.0821717,12.3329214)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(67.01838972,1.092801734);(83.01330434,2.100810642);(91.01838972,1.47598219);(95.01330434,0.8587396767);(107.0133043,5.278291657);(109.0289544,6.415918784);(111.008219,0.9773699274);(111.0446045,2.080429875);(121.0289544,4.972547168);(123.008219,2.171447322);(123.0446045,1.310044834);(125.023869,23.49124312);(125.0602545,1.215304746);(127.0395191,0.9928479982);(133.0289544,2.793521236);(137.023869,4.127748147);(139.0395191,1.122134793);(151.0031336,5.965387103);(151.0395191,0.9640408781);(153.0187836,1.229183716);(166.9980482,1.039575135);(169.0136983,17.58941938);(179.0344337,2.048110899);(181.0136983,0.804954681);(195.0293483,0.8914253356);(257.0449984,1.104897665);(271.0606485,1.311784089);(303.0504777,0.9030689316);(399.0716071,1.202896287);(399.0716071,0.8815311113);(423.0716071,1.586540934)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(151.00368,6.98);(151.00368,6.98);(151.00368,6.98);(151.00368,6.98);(169.01425,12.3);(169.01425,12.3);(169.01425,12.3);(169.01425,12.3);(289.07176,37.42);(289.07176,37.42);(289.07176,37.42);(289.07176,37.42);(289.07176,37.42);(289.07176,37.42);(289.07176,37.42);(289.07176,37.42);(289.07176,37.42);(289.07176,37.42);(289.07176,37.42);(289.07176,37.42);(289.07176,37.42);(441.08272,100.0);(441.08272,100.0);(441.08272,100.0);(441.08272,100.0);(441.08272,100.0);(441.08272,100.0);(441.08272,100.0);(441.08272,100.0);(441.08272,100.0);(441.08272,100.0);(441.08272,100.0);(441.08272,100.0);(441.08272,100.0);(441.08272,100.0);(441.08272,100.0);(441.08272,100.0);(441.08272,100.0);(441.08272,100.0);(441.08272,100.0);(441.08272,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(121.0295,6.3);(121.0295,6.3);(121.0295,6.3);(123.00877,8.32);(123.00877,8.32);(123.04515,20.98);(123.04515,20.98);(123.04515,20.98);(123.04515,20.98);(125.02442,100.0);(125.02442,100.0);(125.02442,100.0);(125.02442,100.0);(137.02442,6.08);(137.02442,6.08);(137.02442,6.08);(137.02442,6.08);(137.02442,6.08);(139.04007,7.71);(139.04007,7.71);(139.04007,7.71);(139.04007,7.71);(139.04007,7.71);(151.00368,34.88);(151.00368,34.88);(151.00368,34.88);(151.00368,34.88);(153.01933,16.16);(153.01933,16.16);(166.9986,48.4);(169.01425,42.59);(169.01425,42.59);(169.01425,42.59);(169.01425,42.59);(271.0612,18.68);(271.0612,18.68);(271.0612,18.68);(271.0612,18.68);(271.0612,18.68);(271.0612,18.68);(271.0612,18.68);(271.0612,18.68);(271.0612,18.68);(271.0612,18.68);(271.0612,18.68);(273.07685,8.09);(273.07685,8.09);(273.07685,8.09);(273.07685,8.09);(273.07685,8.09);(273.07685,8.09);(315.05103,5.72);(315.05103,5.72);(315.05103,5.72);(317.03029,5.31);(317.03029,5.31);(317.03029,5.31);(319.04594,6.21);(319.04594,6.21);(409.05651,5.06);(409.05651,5.06);(409.05651,5.06);(409.05651,5.06);(413.08781,5.02);(413.08781,5.02);(413.08781,5.02);(413.08781,5.02);(413.08781,5.02);(413.08781,5.02);(413.08781,5.02);(413.08781,5.02);(423.07216,6.97);(423.07216,6.97);(423.07216,6.97);(423.07216,6.97);(423.07216,6.97);(423.07216,6.97);(423.07216,6.97);(423.07216,6.97);(423.07216,6.97);(423.07216,6.97);(441.08272,15.57);(441.08272,15.57);(441.08272,15.57);(441.08272,15.57);(441.08272,15.57);(441.08272,15.57);(441.08272,15.57);(441.08272,15.57);(441.08272,15.57);(441.08272,15.57);(441.08272,15.57);(441.08272,15.57);(441.08272,15.57);(441.08272,15.57);(441.08272,15.57);(441.08272,15.57);(441.08272,15.57);(441.08272,15.57);(441.08272,15.57);(441.08272,15.57)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00329,31.65);(56.9982,10.15);(93.03459,10.65);(109.0295,18.19);(109.0295,18.19);(109.0295,18.19);(109.0295,18.19);(109.0295,18.19);(111.00877,8.87);(111.00877,8.87);(121.0295,12.41);(121.0295,12.41);(121.0295,12.41);(123.00877,26.65);(123.00877,26.65);(123.04515,14.27);(123.04515,14.27);(123.04515,14.27);(123.04515,14.27);(125.02442,100.0);(125.02442,100.0);(125.02442,100.0);(125.02442,100.0);(137.02442,26.92);(137.02442,26.92);(137.02442,26.92);(137.02442,26.92);(137.02442,26.92);(151.00368,9.95);(151.00368,9.95);(151.00368,9.95);(151.00368,9.95);(166.9986,12.94);(169.01425,24.48);(169.01425,24.48);(169.01425,24.48);(169.01425,24.48);(271.0612,12.39);(271.0612,12.39);(271.0612,12.39);(271.0612,12.39);(271.0612,12.39);(271.0612,12.39);(271.0612,12.39);(271.0612,12.39);(271.0612,12.39);(271.0612,12.39);(271.0612,12.39);(273.07685,15.05);(273.07685,15.05);(273.07685,15.05);(273.07685,15.05);(273.07685,15.05);(273.07685,15.05);(341.06668,20.75);(351.01464,12.21);(353.03029,22.62);(355.04594,9.48);(355.08233,52.18);(357.09798,10.1);(371.07724,23.06);(371.07724,23.06);(371.07724,23.06);(381.06159,12.59);(381.06159,12.59);(383.07724,18.64);(383.07724,18.64);(397.05651,12.33);(397.05651,12.33);(397.05651,12.33);(397.05651,12.33);(399.07216,28.75);(399.07216,28.75);(399.07216,28.75);(399.07216,28.75);(399.07216,28.75);(399.07216,28.75);(409.05651,24.98);(409.05651,24.98);(409.05651,24.98);(409.05651,24.98);(411.07216,8.39);(411.07216,8.39);(411.07216,8.39);(411.07216,8.39);(411.07216,8.39);(411.07216,8.39);(413.08781,8.69);(413.08781,8.69);(413.08781,8.69);(413.08781,8.69);(413.08781,8.69);(413.08781,8.69);(413.08781,8.69);(413.08781,8.69);(423.07216,14.84);(423.07216,14.84);(423.07216,14.84);(423.07216,14.84);(423.07216,14.84);(423.07216,14.84);(423.07216,14.84);(423.07216,14.84);(423.07216,14.84);(423.07216,14.84)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(163.03897,18.47);(273.07575,85.84);(273.07575,85.84);(273.07575,85.84);(273.07575,85.84);(273.07575,85.84);(273.07575,85.84);(273.07575,85.84);(273.07575,85.84);(273.07575,85.84);(273.07575,85.84);(273.07575,85.84);(273.07575,85.84);(273.07575,85.84);(273.07575,85.84);(273.07575,85.84);(273.07575,85.84);(273.07575,85.84);(273.07575,85.84);(273.07575,85.84);(273.07575,85.84);(275.0914,25.8);(275.0914,25.8);(275.0914,25.8);(275.0914,25.8);(275.0914,25.8);(275.0914,25.8);(275.0914,25.8);(275.0914,25.8);(275.0914,25.8);(275.0914,25.8);(275.0914,25.8);(275.0914,25.8);(275.0914,25.8);(275.0914,25.8);(275.0914,25.8);(275.0914,25.8);(291.08631,12.53);(291.08631,12.53);(291.08631,12.53);(291.08631,12.53);(291.08631,12.53);(291.08631,12.53);(291.08631,12.53);(291.08631,12.53);(291.08631,12.53);(291.08631,12.53);(291.08631,12.53);(291.08631,12.53);(291.08631,12.53);(291.08631,12.53);(291.08631,12.53);(291.08631,12.53);(425.08671,34.78);(425.08671,34.78);(425.08671,34.78);(425.08671,34.78);(425.08671,34.78);(425.08671,34.78);(425.08671,34.78);(425.08671,34.78);(425.08671,34.78);(425.08671,34.78);(443.09727,100.0);(443.09727,100.0);(443.09727,100.0);(443.09727,100.0);(443.09727,100.0);(443.09727,100.0);(443.09727,100.0);(443.09727,100.0);(443.09727,100.0);(443.09727,100.0);(443.09727,100.0);(443.09727,100.0);(443.09727,100.0);(443.09727,100.0);(443.09727,100.0);(443.09727,100.0);(443.09727,100.0);(443.09727,100.0);(443.09727,100.0);(443.09727,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(123.04406,13.33);(123.04406,13.33);(123.04406,13.33);(123.04406,13.33);(125.02332,6.97);(125.02332,6.97);(125.02332,6.97);(127.03897,6.96);(127.03897,6.96);(127.03897,6.96);(127.03897,6.96);(137.02332,13.38);(137.02332,13.38);(137.02332,13.38);(137.02332,13.38);(139.03897,11.7);(139.03897,11.7);(139.03897,11.7);(139.03897,11.7);(141.05462,6.67);(141.05462,6.67);(153.01824,25.83);(153.01824,25.83);(153.01824,25.83);(153.01824,25.83);(153.01824,25.83);(163.03897,19.19);(165.05462,38.08);(165.05462,38.08);(165.05462,38.08);(245.08084,9.8);(245.08084,9.8);(245.08084,9.8);(245.08084,9.8);(273.07575,52.57);(273.07575,52.57);(273.07575,52.57);(273.07575,52.57);(273.07575,52.57);(273.07575,52.57);(273.07575,52.57);(273.07575,52.57);(273.07575,52.57);(273.07575,52.57);(273.07575,52.57);(273.07575,52.57);(273.07575,52.57);(273.07575,52.57);(273.07575,52.57);(273.07575,52.57);(273.07575,52.57);(273.07575,52.57);(273.07575,52.57);(273.07575,52.57);(275.0914,14.77);(275.0914,14.77);(275.0914,14.77);(275.0914,14.77);(275.0914,14.77);(275.0914,14.77);(275.0914,14.77);(275.0914,14.77);(275.0914,14.77);(275.0914,14.77);(275.0914,14.77);(275.0914,14.77);(275.0914,14.77);(275.0914,14.77);(275.0914,14.77);(275.0914,14.77);(301.03428,13.94);(305.06558,8.51);(305.06558,8.51);(305.06558,8.51);(317.06558,15.39);(317.06558,15.39);(317.06558,15.39);(317.06558,15.39);(333.06049,19.28);(333.06049,19.28);(333.06049,19.28);(357.09688,10.58);(383.07614,7.2);(383.07614,7.2);(383.07614,7.2);(385.09179,7.81);(385.09179,7.81);(387.10744,21.67);(387.10744,21.67);(387.10744,21.67);(415.10236,12.11);(415.10236,12.11);(415.10236,12.11);(415.10236,12.11);(415.10236,12.11);(415.10236,12.11);(415.10236,12.11);(415.10236,12.11);(425.08671,19.13);(425.08671,19.13);(425.08671,19.13);(425.08671,19.13);(425.08671,19.13);(425.08671,19.13);(425.08671,19.13);(425.08671,19.13);(425.08671,19.13);(425.08671,19.13);(443.09727,100.0);(443.09727,100.0);(443.09727,100.0);(443.09727,100.0);(443.09727,100.0);(443.09727,100.0);(443.09727,100.0);(443.09727,100.0);(443.09727,100.0);(443.09727,100.0);(443.09727,100.0);(443.09727,100.0);(443.09727,100.0);(443.09727,100.0);(443.09727,100.0);(443.09727,100.0);(443.09727,100.0);(443.09727,100.0);(443.09727,100.0);(443.09727,100.0)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(85.02841,29.7);(111.04406,22.77);(111.04406,22.77);(111.04406,22.77);(111.04406,22.77);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(125.02332,45.08);(125.02332,45.08);(125.02332,45.08);(139.03897,82.75);(139.03897,82.75);(139.03897,82.75);(139.03897,82.75);(153.01824,37.34);(153.01824,37.34);(153.01824,37.34);(153.01824,37.34);(153.01824,37.34);(163.03897,38.32);(165.05462,56.63);(165.05462,56.63);(165.05462,56.63);(167.07027,36.04);(181.04954,19.47);(183.06519,20.59);(201.05462,21.92);(219.06519,34.03);(231.06519,36.09);(231.06519,36.09);(233.08084,17.69);(257.08084,31.41);(257.08084,31.41);(257.08084,31.41);(257.08084,31.41);(257.08084,31.41);(263.0914,23.33);(263.0914,23.33);(263.0914,23.33);(273.07575,29.7);(273.07575,29.7);(273.07575,29.7);(273.07575,29.7);(273.07575,29.7);(273.07575,29.7);(273.07575,29.7);(273.07575,29.7);(273.07575,29.7);(273.07575,29.7);(273.07575,29.7);(273.07575,29.7);(273.07575,29.7);(273.07575,29.7);(273.07575,29.7);(273.07575,29.7);(273.07575,29.7);(273.07575,29.7);(273.07575,29.7);(273.07575,29.7);(275.0914,22.79);(275.0914,22.79);(275.0914,22.79);(275.0914,22.79);(275.0914,22.79);(275.0914,22.79);(275.0914,22.79);(275.0914,22.79);(275.0914,22.79);(275.0914,22.79);(275.0914,22.79);(275.0914,22.79);(275.0914,22.79);(275.0914,22.79);(275.0914,22.79);(275.0914,22.79);(291.08631,27.53);(291.08631,27.53);(291.08631,27.53);(291.08631,27.53);(291.08631,27.53);(291.08631,27.53);(291.08631,27.53);(291.08631,27.53);(291.08631,27.53);(291.08631,27.53);(291.08631,27.53);(291.08631,27.53);(291.08631,27.53);(291.08631,27.53);(291.08631,27.53);(291.08631,27.53);(317.06558,17.4);(317.06558,17.4);(317.06558,17.4);(317.06558,17.4);(321.06049,17.14);(321.06049,17.14);(357.09688,38.28);(369.06049,29.74);(369.06049,29.74);(369.06049,29.74);(371.07614,52.49);(371.07614,52.49);(371.07614,52.49);(373.09179,22.54);(373.09179,22.54);(373.09179,22.54);(373.09179,22.54);(383.07614,25.89);(383.07614,25.89);(383.07614,25.89);(387.10744,26.07);(387.10744,26.07);(387.10744,26.07);(401.08671,56.43);(401.08671,56.43);(401.08671,56.43);(401.08671,56.43);(401.08671,56.43);(425.08671,26.42);(425.08671,26.42);(425.08671,26.42);(425.08671,26.42);(425.08671,26.42);(425.08671,26.42);(425.08671,26.42);(425.08671,26.42);(425.08671,26.42);(425.08671,26.42)

Food Sources

NameGroup
Black teaTeas and herbal teas PublicationsShow
Green teaTeas and herbal teas PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
(-)-Epicatechin 3-O-gallate (-)-Epicatechin 3-O-gallatehumanplasmahost metabolism1h-3h20-50 nmol/LNot AvailableC22H18O10442.08999678 Detailed Intervention Studies Publications
(-)-Epicatechin 3-O-gallate (Epi)catechin 3-O-gallate O-sulfatehumanileal fluid, plasmaNot AvailableNot AvailableNot AvailableNot AvailableC22H18O13S522.4417344 Publications
(-)-Epicatechin 3-O-gallate O-Methyl(epi)catechin-3-O-gallate O-sulfatehumanileal fluidNot AvailableNot AvailableNot AvailableNot AvailableC23H20O13S536.4687232 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
(-)-Epicatechin 3-O-gallate (-)-Epicatechin 3-O-gallateGenotypeEffect, clusters Publications
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