PhytoHub: Showing entry for (+)-Epicatechin

(+)-Epicatechin

Identification

PhytoHub ID

PHUB002207

Name

(+)-Epicatechin

Systematic Name

(+)-Epicatechin

Synonyms

Not Available

CAS Number

Not Available

Average Mass

290.271

Monoisotopic Mass

290.079038171

Chemical Formula

C₁₅H₁₄O₆

IUPAC Name

(2S,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

InChI Key

PFTAWBLQPZVEMU-ZFWWWQNUSA-N

InChI Identifier

InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m0/s1

SMILES

O[C@H]1CC2=C(O)C=C(O)C=C2O[C@H]1C1=CC=C(O)C(O)=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 6.45e-01 g/l
LogS (ALOGPS): -2.65
LogP (ALOGPS): 1.02
Hydrogen Acceptors: 6
Hydrogen Donors: 5
Rotatable Bond Count: 1
Polar Surface Area: 110.38000000000001
Refractivity: 73.9997
Polarizability: 28.106775622849472
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -3.2897193322428566
pKa (strongest acidic): 9.004573813837975
Number of Rings: 3
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Food Phytochemical

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

Taxonomy as Metabolite

Metabolite Family: (Poly)phenol metabolites
Metabolite Class: Flavonoid metabolites
Metabolite Sub-class: Flavan-3-ols (parent and host metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
(+)-Epicatechin	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(108.020578,2.139032928);(109.0284026,2.371044692);(110.0362272,2.642497688);(111.0440518,1.017738048);(112.0518764,1.104236137);(120.020578,0.9601271527);(121.0284026,5.07175893);(122.0362272,3.903122696);(123.0440518,5.938233857);(124.0518764,1.016021808);(136.0154921,1.501153624);(137.0233167,1.51615375);(138.0311413,4.823877238);(139.0389659,2.014346263);(140.0467905,1.652322891);(149.0233167,0.9440809753);(150.0311413,0.8593162029);(151.0389659,2.47080521);(152.0467905,1.687022462);(217.0495292,0.9019073681);(244.0366187,1.337845505);(246.0522679,2.395919776);(248.0679171,1.280658091);(258.0522679,1.252366316);(259.0600925,1.551410156);(260.0679171,3.192772912);(261.0757417,2.302667949);(262.0835663,1.885358813);(272.0679171,3.604586197);(273.0757417,2.312459213);(290.0784804,1.819177991)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.929247603);(75.02606472,4.250311774);(91.05736312,0.9874744431);(113.0417139,3.711623183);(251.091801,5.636736467);(252.0935905,1.348283701);(252.0996256,0.5801787771);(266.1152748,0.792782615);(267.1230994,0.7169085566);(282.1101889,1.390313284);(368.1653619,0.7573639378);(534.2103631,0.6786866256);(548.2260123,1.212967088);(549.2278815,0.6089755563);(549.2338369,0.9294752039);(560.2260123,0.7870701649);(561.2338369,1.112529951);(576.2209264,0.6688540163);(577.228751,3.148504848);(578.2306555,1.617617785);(578.2365756,3.383639111);(579.2292048,0.855931513);(579.2384814,1.738931118);(579.2444002,1.543539691);(580.2370316,0.9201143471);(580.2463073,0.7934926415);(634.244801,0.8780800098);(635.2526256,13.62426695);(636.2543908,8.006921347);(637.2529866,4.697227514);(638.2534376,1.725847641)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(108.020578,2.136072398);(109.0284026,2.367702409);(110.0362272,2.638840337);(111.0440518,1.016329447);(112.0518764,1.102707818);(120.020578,0.9587982882);(121.0284026,4.809396891);(122.0362272,3.897672293);(123.0440518,5.930316412);(124.0518764,1.014615582);(136.0154921,1.499075951);(137.0233167,1.514055316);(138.0311413,5.122846509);(139.0389659,2.011640339);(140.0467905,1.650035992);(149.0233167,0.9427743195);(150.0311413,0.8581268658);(151.0389659,2.01620765);(152.0467905,1.68448453);(153.0546151,0.8198724769);(244.0366187,1.247415339);(246.0522679,2.385344258);(248.0679171,1.174076306);(258.0522679,1.226979021);(259.0600925,1.549661259);(260.0679171,3.206560958);(261.0757417,2.411005947);(262.0835663,1.960150875);(272.0679171,3.599465971);(273.0757417,2.30912903);(290.0784804,1.814718451)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(108.020578,2.136072398);(109.0284026,2.367702409);(110.0362272,2.638840337);(111.0440518,1.016329447);(112.0518764,1.102707818);(120.020578,0.9587982882);(121.0284026,4.809396891);(122.0362272,3.897672293);(123.0440518,5.930316412);(124.0518764,1.014615582);(136.0154921,1.499075951);(137.0233167,1.514055316);(138.0311413,5.122846509);(139.0389659,2.011640339);(140.0467905,1.650035992);(149.0233167,0.9427743195);(150.0311413,0.8581268658);(151.0389659,2.01620765);(152.0467905,1.68448453);(153.0546151,0.8198724769);(244.0366187,1.247415339);(246.0522679,2.385344258);(248.0679171,1.174076306);(258.0522679,1.226979021);(259.0600925,1.549661259);(260.0679171,3.206560958);(261.0757417,2.411005947);(262.0835663,1.960150875);(272.0679171,3.599465971);(273.0757417,2.30912903);(290.0784804,1.814718451)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(97.0302,12.617801);(109.0299,46.64267);(121.0301,11.034031);(123.0456,42.290576);(125.0251,27.663613);(137.0249,17.912304);(151.0406,17.113874);(161.0616,11.060209);(179.0357,11.17801);(187.0406,9.08377);(203.072,24.967277);(205.0519,20.287958);(245.083,36.25);(289.0712,100.0)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(123.045,79.432624);(139.0397,100.0);(147.0451,24.211675);(161.0609,9.951991);(165.0558,14.839062);(291.0868,15.526459)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(66.0423,4.6);(67.05685,2.6);(91.05569,5.5);(94.03701,2.2);(95.05045,2.3);(105.07144,5.1);(108.05281,2.6);(111.04224,6.9);(117.03559,2.1);(119.0498,6.1);(123.04343,100.0);(124.04974,5.1);(134.0285,1.9);(137.05649,3.6);(139.03722,45.3);(140.03752,4.9);(143.04788,10.0);(144.05122,1.8);(147.04315,22.0);(148.05305,4.7);(161.03796,2.9);(162.064,4.5);(163.04089,2.2);(168.04352,4.1);(177.05344,3.2);(189.05692,2.3)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(67.05427,3.7);(97.02874,3.4);(105.88937,3.2);(111.04481,2.3);(119.04736,5.4);(123.04417,51.0);(124.02824,3.5);(139.03897,100.0);(140.03896,11.0);(143.05385,2.9);(145.06572,5.4);(147.0442,24.3);(148.04858,3.1);(151.03168,12.3);(152.04477,2.1);(153.04317,2.6);(154.07567,2.5);(161.05856,9.7);(165.05913,12.3);(166.06169,4.6);(170.05182,2.9);(179.05585,3.3);(190.05765,2.4);(202.11348,2.2);(207.06699,7.4);(208.06787,2.7);(230.4516,2.5);(249.0591,3.1);(273.08139,9.1);(291.08994,39.6)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(73.7397,3.1);(93.03801,7.8);(95.0509,10.4);(105.06832,3.3);(111.04801,5.7);(119.05701,7.1);(121.02935,4.7);(123.04407,100.0);(124.05138,15.9);(131.05194,4.7);(133.01906,5.0);(135.04477,4.1);(139.04204,90.7);(140.0383,18.3);(141.05367,6.7);(143.05342,3.6);(147.04424,18.3);(161.06204,24.5);(162.04698,9.0);(163.04163,3.1);(165.01649,5.9);(177.05855,7.6);(179.06712,3.8);(188.04756,3.6);(204.07274,3.5);(206.9826,3.3);(208.06461,4.3);(227.06836,2.9)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(101.03823,55.2);(115.05515,62.1);(123.04205,100.0);(127.05193,55.2);(131.04396,23.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(101.70902,1.1);(123.04392,19.3);(124.04375,3.5);(127.03587,1.4);(139.03819,23.3);(140.03827,5.1);(147.04187,4.2);(151.04132,2.9);(165.04807,11.1);(166.0562,2.2);(176.48877,1.3);(207.07233,3.3);(208.07054,1.2);(231.07628,1.7);(248.93121,1.4);(250.08627,1.6);(273.08261,5.0);(274.07706,1.1);(289.06708,1.4);(290.0741,3.3);(291.08661,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(119.04945,25.2);(123.0405,24.3);(125.04599,18.0);(137.01639,36.0);(139.04179,100.0);(189.05243,21.6);(291.07388,29.7)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(77.03787,2.7);(83.05084,2.0);(95.04653,2.0);(97.05171,2.4);(105.06841,2.2);(115.05373,5.3);(119.05034,11.0);(123.04378,62.0);(124.04432,6.8);(129.06226,2.0);(132.99229,2.0);(135.04742,9.1);(137.02594,7.2);(139.03902,100.0);(140.0408,3.4);(143.045,3.3);(145.03317,2.4);(147.04372,14.3);(151.0405,3.9);(154.08041,2.6);(159.04074,5.3);(161.05905,10.4);(164.04608,5.5);(166.0558,3.4);(177.04866,2.5);(179.07706,4.1);(180.08167,2.6);(189.05095,2.5);(190.02901,2.2)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(65.03662,18.8);(77.0387,32.2);(91.05554,24.8);(105.02538,27.5);(109.0267,16.8);(111.04562,16.8);(115.05319,44.3);(119.04785,45.0);(123.0424,100.0);(139.03912,56.4);(140.04532,13.4);(147.04063,19.5);(291.08841,20.1)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(95.04791,1.1);(123.04398,24.12);(139.03793,22.02);(140.04205,1.7);(147.04807,1.0);(152.04546,2.0);(165.04947,10.71);(166.05328,1.2);(167.02461,1.3);(168.39175,1.7);(212.30107,1.1);(230.06035,1.3);(249.07324,6.71);(273.07181,2.9);(289.06531,1.5);(290.08279,4.9);(291.08673,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(95.04791,1.1);(123.04398,24.1);(139.03793,22.0);(140.04205,1.7);(152.04546,2.0);(165.04947,10.7);(166.05328,1.2);(167.02461,1.3);(168.39175,1.7);(212.30107,1.1);(230.06035,1.3);(249.07324,6.7);(273.07181,2.9);(289.06531,1.5);(290.08279,4.9);(291.08673,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(83.04865,2.6);(93.03068,2.4);(111.04206,7.0);(119.05124,3.3);(123.04592,39.8);(124.03859,1.8);(126.83492,1.5);(139.0381,100.0);(140.04204,8.1);(141.03801,2.1);(143.05823,2.1);(147.0441,14.7);(148.03722,2.2);(161.06018,5.3);(162.05431,2.6);(165.06316,3.0);(177.0162,1.4);(181.0493,2.0);(189.0574,2.6);(205.04468,3.1);(207.06473,4.0);(209.5695,2.9);(213.04626,1.4);(222.81812,1.6);(249.0666,2.4);(250.09268,3.0);(291.08331,25.6)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(67.05427,3.7);(97.02874,3.4);(105.88937,3.2);(111.04481,2.3);(119.04736,5.41);(123.04417,50.95);(124.02824,3.5);(139.03897,100.0);(140.03896,11.01);(143.05385,2.9);(145.06572,5.41);(147.0442,24.32);(148.04858,3.1);(151.03168,12.31);(152.04477,2.1);(153.04317,2.6);(154.07567,2.5);(161.05856,9.71);(165.05913,12.31);(166.06169,4.6);(170.05182,2.9);(179.05585,3.3);(190.05765,2.4);(202.11348,2.2);(207.06699,7.41);(208.06787,2.7);(230.4516,2.5);(249.0591,3.1);(273.08139,9.11);(291.08994,39.64)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(122.03573,3.3);(123.0436,19.8);(124.04666,2.9);(139.039,31.8);(140.04514,2.8);(147.03717,2.5);(165.05305,12.1);(166.05502,1.2);(169.043,1.3);(181.05118,1.7);(230.03622,1.4);(250.06219,1.4);(270.05853,1.1);(273.07562,7.7);(274.07437,2.0);(289.06833,3.4);(290.08813,1.2);(291.08752,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(55.02031,3.1);(78.33086,2.1);(93.03365,1.9);(97.02731,2.5);(107.04872,2.1);(115.05836,4.0);(119.03147,2.9);(123.04272,66.9);(124.03471,4.9);(125.06181,1.9);(131.04558,2.4);(133.06433,6.0);(139.03761,100.0);(140.0459,7.1);(141.06728,1.9);(143.05302,2.2);(146.06567,2.9);(147.04582,12.7);(148.05023,2.8);(151.0421,4.3);(161.05611,13.2);(162.06468,1.8);(163.03827,8.8);(164.13441,3.2);(165.05025,18.7);(166.0537,7.6);(169.89101,1.9);(179.07561,2.6);(182.05013,4.6);(188.0367,3.0);(189.0643,3.0);(191.04512,2.1);(207.04993,1.8);(213.76714,1.9);(249.08443,1.9);(249.9895,2.8);(255.0508,3.2);(291.08377,21.5)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(101.70902,1.1);(123.04392,19.32);(124.04375,3.5);(126.06203,1.0);(127.03587,1.4);(139.03819,23.32);(140.03827,5.11);(147.04187,4.2);(151.04132,2.9);(165.04807,11.11);(166.0562,2.2);(166.9677,1.0);(172.63086,1.0);(176.48877,1.3);(207.07233,3.3);(208.07054,1.2);(231.07628,1.7);(248.93121,1.4);(250.08627,1.6);(273.08261,5.01);(274.07706,1.1);(289.06708,1.4);(290.0741,3.3);(291.08661,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(77.03787,2.7);(83.05084,2.0);(95.04653,2.0);(97.05171,2.4);(105.06841,2.2);(115.05373,5.31);(119.05034,11.01);(123.04378,61.96);(124.04432,6.81);(129.06226,2.0);(132.99229,2.0);(135.04742,9.11);(137.02594,7.21);(139.03902,100.0);(140.0408,3.4);(143.045,3.3);(145.03317,2.4);(147.04372,14.31);(151.0405,3.9);(154.08041,2.6);(159.04074,5.31);(161.05905,10.41);(164.04608,5.51);(166.0558,3.4);(177.04866,2.5);(179.07706,4.1);(180.08167,2.6);(189.05095,2.5);(190.02901,2.2)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(95.04791,0.01101101);(123.04398,0.24124124);(139.0238,0.05205205);(139.03203,0.09409409);(139.03793,0.22022022);(139.05086,0.02002002);(140.04205,0.01701702);(147.0239,0.00800801);(147.04807,0.01001001);(152.04546,0.02002002);(165.01956,0.00800801);(165.03618,0.02402402);(165.04947,0.10710711);(165.05899,0.06806807);(166.04637,0.00800801);(166.05328,0.01201201);(167.02461,0.01301301);(167.03841,0.00800801);(168.39175,0.01701702);(169.05498,0.00900901);(173.43987,0.00900901);(212.30107,0.01101101);(230.06035,0.01301301);(249.07324,0.06706707);(273.07181,0.02902903);(289.06531,0.01501502);(290.06619,0.00900901);(290.08279,0.04904905);(290.57208,0.00900901);(290.91904,0.01101101);(291.08673,1.0)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(83.01346,0.00600601);(97.02942,0.01201201);(109.02431,0.01901902);(109.02884,0.04104104);(121.0282,0.01101101);(123.04375,0.01201201);(125.02412,0.04304304);(137.02245,0.02402402);(149.02441,0.01101101);(150.03479,0.00700701);(151.03835,0.03403403);(161.06183,0.03003003);(162.07097,0.00500501);(165.01714,0.01001001);(166.02158,0.00800801);(167.03589,0.01101101);(175.03386,0.00800801);(179.03127,0.05805806);(179.03947,0.02702703);(180.03709,0.00500501);(187.03746,0.02402402);(188.04375,0.01901902);(202.06151,0.00500501);(203.07132,0.06606607);(204.06963,0.02202202);(205.05103,0.0980981);(206.05081,0.00600601);(221.08144,0.00700701);(227.06757,0.01001001);(227.08002,0.00600601);(228.07031,0.00600601);(245.08051,0.30730731);(246.08423,0.06406406);(247.06136,0.00800801);(271.05652,0.01701702);(289.07104,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(119.04945,0.25225225);(123.0405,0.24324324);(125.04599,0.18018018);(137.01639,0.36036036);(139.04179,1.0);(189.05243,0.21621622);(291.07388,0.2972973)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(83.04865,0.02602603);(93.03068,0.02402402);(111.04206,0.07007007);(119.05124,0.03303303);(123.04022,0.12812813);(123.04592,0.3983984);(124.03859,0.01801802);(126.83492,0.01501502);(139.0381,1.0);(140.04204,0.08108108);(140.95143,0.01601602);(141.03801,0.02102102);(141.04884,0.01701702);(143.04723,0.01601602);(143.05823,0.02102102);(147.0441,0.14714715);(148.03722,0.02202202);(161.03661,0.02602603);(161.05351,0.01601602);(161.06018,0.05305305);(162.05431,0.02602603);(165.05031,0.01701702);(165.05649,0.02702703);(165.06316,0.03003003);(177.0162,0.01401401);(181.0493,0.02002002);(189.0574,0.02602603);(205.04468,0.03103103);(207.06473,0.04004004);(209.5695,0.02902903);(213.04626,0.01401401);(213.23149,0.01401401);(222.81812,0.01601602);(249.05142,0.01601602);(249.0666,0.02402402);(250.09268,0.03003003);(291.08331,0.25625626);(291.0932,0.08108108)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(101.70902,0.01101101);(123.03197,0.03303303);(123.04392,0.19319319);(124.04375,0.03503504);(126.06203,0.01001001);(127.03587,0.01401401);(139.02065,0.01701702);(139.02551,0.04204204);(139.03819,0.23323323);(139.93628,0.01901902);(140.03331,0.01801802);(140.03827,0.05105105);(147.04187,0.04204204);(151.04132,0.02902903);(164.97758,0.01001001);(165.04807,0.11111111);(165.05699,0.07607608);(166.0562,0.02202202);(166.9677,0.01001001);(167.06831,0.01001001);(172.63086,0.01001001);(176.48877,0.01301301);(207.07233,0.03303303);(208.07054,0.01201201);(231.07628,0.01701702);(248.93121,0.01401401);(249.07503,0.01001001);(250.07097,0.01401401);(250.08627,0.01601602);(273.06439,0.01501502);(273.08261,0.05005005);(274.07706,0.01101101);(289.06708,0.01401401);(290.0741,0.03303303);(290.75305,0.01101101);(291.08661,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(65.03662,0.18818819);(77.0387,0.32232232);(91.0509,0.16116116);(91.05554,0.24824825);(105.02538,0.27527528);(105.03268,0.15415415);(109.0267,0.16816817);(111.04562,0.16816817);(115.05319,0.44344344);(119.04785,0.45045045);(123.0424,1.0);(139.03912,0.56356356);(140.04532,0.13413413);(147.04063,0.1951952);(291.08841,0.2012012)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(73.7397,0.03103103);(93.03801,0.07807808);(95.04644,0.04304304);(95.0509,0.1041041);(105.06832,0.03303303);(111.04801,0.05705706);(119.04478,0.06206206);(119.05701,0.07107107);(121.02935,0.04704705);(123.04407,1.0);(124.05138,0.15915916);(131.05194,0.04704705);(133.01906,0.05005005);(133.02763,0.03603604);(135.04477,0.04104104);(139.03625,0.26826827);(139.04204,0.90690691);(140.0383,0.18318318);(140.04567,0.12812813);(141.05367,0.06706707);(143.05342,0.03603604);(147.04424,0.18318318);(147.05292,0.07807808);(161.06204,0.24524525);(162.04698,0.09009009);(162.06503,0.03503504);(163.04163,0.03103103);(165.01649,0.05905906);(177.05855,0.07607608);(179.0607,0.03103103);(179.06712,0.03803804);(188.04756,0.03603604);(204.07274,0.03503504);(206.9826,0.03303303);(208.06461,0.04304304);(227.06836,0.02902903)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(67.05427,0.03703704);(97.02874,0.03403403);(105.88937,0.03203203);(111.04481,0.02302302);(119.04736,0.05405405);(123.02245,0.03203203);(123.03466,0.11111111);(123.04417,0.50950951);(124.02824,0.03503504);(139.03308,0.28028028);(139.03897,1.0);(140.03896,0.11011011);(143.05385,0.02902903);(145.06572,0.05405405);(147.03664,0.05005005);(147.0442,0.24324324);(148.04858,0.03103103);(151.03168,0.12312312);(151.037,0.04604605);(152.04477,0.02102102);(153.04317,0.02602603);(154.07567,0.02502503);(161.05856,0.0970971);(165.04384,0.03003003);(165.05913,0.12312312);(166.06169,0.04604605);(166.2612,0.02102102);(170.05182,0.02902903);(179.05585,0.03303303);(190.05765,0.02402402);(202.11348,0.02202202);(207.06699,0.07407407);(208.06787,0.02702703);(230.4516,0.02502503);(249.0591,0.03103103);(273.08139,0.09109109);(291.05682,0.02902903);(291.08994,0.3963964)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(123.045,0.79479479);(139.0397,1.0);(147.0451,0.24224224);(161.0609,0.0990991);(165.0558,0.14814815);(291.0868,0.15515516)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(101.03823,0.55155155);(115.05515,0.62062062);(123.04205,1.0);(127.05193,0.55155155);(131.04396,0.23023023)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(55.02031,0.03103103);(78.33086,0.02102102);(93.03365,0.01901902);(97.02731,0.02502503);(107.04872,0.02102102);(115.05836,0.04004004);(119.03147,0.02902903);(123.04272,0.66866867);(124.03471,0.04904905);(124.04387,0.02502503);(124.05164,0.03103103);(125.06181,0.01901902);(125.42493,0.01901902);(131.04558,0.02402402);(133.06433,0.06006006);(139.03761,1.0);(140.03917,0.02102102);(140.0459,0.07107107);(141.06728,0.01901902);(143.05302,0.02202202);(146.06567,0.02902903);(147.04582,0.12712713);(148.05023,0.02802803);(151.02776,0.02802803);(151.0421,0.04304304);(161.05611,0.13213213);(161.06163,0.05905906);(162.06468,0.01801802);(163.03827,0.08808809);(164.0715,0.03003003);(164.13441,0.03203203);(165.05025,0.18718719);(166.0537,0.07607608);(169.89101,0.01901902);(179.07561,0.02602603);(182.05013,0.04604605);(188.0367,0.03003003);(189.0643,0.03003003);(191.04512,0.02102102);(207.04993,0.01801802);(213.76714,0.01901902);(249.08443,0.01901902);(249.9895,0.02802803);(255.0508,0.03203203);(291.08377,0.21521522);(291.10275,0.07507508)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(67.05427,0.03603604);(97.02874,0.03403403);(105.88937,0.03203203);(111.04481,0.02302302);(119.04736,0.05405405);(123.02245,0.03203203);(123.03466,0.11111111);(123.04417,0.51051051);(124.02824,0.03503504);(139.03308,0.27927928);(139.03897,1.0);(140.03896,0.10910911);(143.05385,0.02902903);(145.06572,0.05405405);(147.03664,0.05005005);(147.0442,0.24324324);(148.04858,0.03103103);(151.03168,0.12312312);(151.037,0.04604605);(152.04477,0.02102102);(153.04317,0.02602603);(154.07567,0.02502503);(161.05856,0.0970971);(165.04384,0.03003003);(165.05913,0.12312312);(166.06169,0.04604605);(166.2612,0.02102102);(170.05182,0.02902903);(179.05585,0.03303303);(190.05765,0.02402402);(202.11348,0.02202202);(207.06699,0.07407407);(208.06787,0.02702703);(230.4516,0.02502503);(249.0591,0.03103103);(273.08139,0.09109109);(291.05682,0.02902903);(291.08994,0.3963964)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(79.05056,0.18418418);(81.03611,0.69369369);(83.01073,0.18418418);(93.03767,0.2042042);(97.02636,0.7037037);(98.03053,0.24524525);(101.04153,0.2962963);(108.01764,0.46946947);(108.02538,0.46946947);(109.0275,0.37837838);(109.03327,0.27627628);(117.02868,0.28628629);(122.03572,1.0);(123.04012,0.22422422);(123.04817,0.2042042);(124.03717,0.2042042);(124.04416,0.21421421);(130.76247,0.21421421);(133.02057,0.25525526);(135.03918,0.30630631);(137.02628,0.19419419);(145.06291,0.3983984);(146.03587,0.18418418);(149.06213,0.21421421);(150.03276,0.2042042);(157.06166,0.30630631);(159.04202,0.19419419);(162.0265,0.22422422);(175.03508,0.21421421);(203.03163,0.25525526)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(55.17699,0.02102102);(57.03319,0.01001001);(60.16145,0.01001001);(65.02852,0.01101101);(81.03404,0.01101101);(93.0322,0.01101101);(95.05016,0.02602603);(97.02808,0.06306306);(98.03128,0.00900901);(105.03225,0.01901902);(108.01665,0.03003003);(109.02794,0.24824825);(110.03027,0.01101101);(121.02775,0.05205205);(122.02912,0.00900901);(122.03667,0.03603604);(123.0435,0.33133133);(123.50662,0.01301301);(124.0472,0.02802803);(124.93793,0.01001001);(125.02297,0.28228228);(133.06514,0.00900901);(135.04568,0.04804805);(137.02484,0.13913914);(138.03108,0.03403403);(139.02737,0.01301301);(139.04007,0.04904905);(145.02043,0.01201201);(146.02786,0.01201201);(146.03703,0.01001001);(147.03668,0.01001001);(147.04384,0.01001001);(149.01987,0.03903904);(149.0246,0.0950951);(150.02795,0.03503504);(151.0369,0.11711712);(152.03362,0.00900901);(152.04495,0.01101101);(152.05278,0.01301301);(157.0583,0.02202202);(158.03123,0.00900901);(159.04077,0.09109109);(159.0504,0.02402402);(160.01515,0.01001001);(160.04893,0.07207207);(161.02177,0.01001001);(161.06062,0.07807808);(162.02908,0.07607608);(162.04266,0.02502503);(162.06505,0.01001001);(163.03998,0.01101101);(164.00917,0.02202202);(165.01518,0.11111111);(165.0314,0.01101101);(167.02972,0.05005005);(173.02724,0.00900901);(173.05418,0.01401401);(173.0607,0.01701702);(174.06133,0.01101101);(175.03629,0.04304304);(175.04681,0.02202202);(175.06952,0.03303303);(175.08266,0.06206206);(176.04076,0.03203203);(177.04529,0.01501502);(177.05414,0.00900901);(179.03406,0.16716717);(180.0356,0.01001001);(185.05553,0.01801802);(186.06046,0.01101101);(187.0331,0.08608609);(187.04202,0.06806807);(188.04276,0.05305305);(188.06108,0.01001001);(190.05742,0.01001001);(191.02957,0.01801802);(199.07486,0.02402402);(200.0432,0.01301301);(201.05246,0.01101101);(201.09032,0.02202202);(202.05322,0.03003003);(202.06348,0.06806807);(203.06891,0.24124124);(203.08199,0.02202202);(204.08115,0.02102102);(205.05075,0.18318318);(206.04128,0.02402402);(206.05676,0.04604605);(212.03989,0.02102102);(212.05266,0.01101101);(213.05746,0.02502503);(215.61096,0.01301301);(217.08139,0.01001001);(217.09082,0.02302302);(219.05217,0.01201201);(221.07063,0.02302302);(221.08141,0.06906907);(226.05051,0.01001001);(227.07224,0.0990991);(229.06496,0.01301301);(229.07639,0.01001001);(230.05882,0.01301301);(231.01773,0.01201201);(231.03008,0.01001001);(245.08124,0.35035035);(246.06718,0.01001001);(246.07909,0.02202202);(246.0891,0.02002002);(247.05449,0.03403403);(247.06593,0.03603604);(258.06064,0.01001001);(271.07294,0.01001001);(289.06952,1.0);(289.10324,0.00900901)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(50.12445,0.01801802);(57.03563,0.02502503);(79.05438,0.02402402);(81.0311,0.10710711);(83.01291,0.09109109);(89.25744,0.02102102);(91.05516,0.03203203);(93.0339,0.06806807);(95.00671,0.02702703);(95.05131,0.0990991);(97.02549,0.12112112);(97.03268,0.04004004);(98.03249,0.03203203);(99.04337,0.06106106);(105.03206,0.02102102);(108.02413,0.02202202);(108.05019,0.01801802);(109.02798,1.0);(110.0302,0.02202202);(110.03675,0.02602603);(117.02969,0.04804805);(117.03656,0.05205205);(117.07013,0.02502503);(120.54029,0.02202202);(121.02801,0.38838839);(122.0347,0.15615616);(122.04263,0.04804805);(123.00607,0.12012012);(123.04009,0.57857858);(123.04633,0.53953954);(124.04695,0.11711712);(124.06033,0.02202202);(125.02274,0.38138138);(126.02638,0.03703704);(127.02554,0.04004004);(129.02611,0.05205205);(129.03262,0.03303303);(129.06284,0.02002002);(131.0526,0.02102102);(132.04694,0.02402402);(133.02838,0.08308308);(133.06534,0.02302302);(134.03152,0.03203203);(135.00537,0.01901902);(135.04379,0.06606607);(136.01279,0.02602603);(136.04744,0.02802803);(137.02315,0.28328328);(139.03476,0.04604605);(139.04156,0.02002002);(139.95033,0.03003003);(140.02841,0.02302302);(144.05252,0.06506507);(145.02368,0.02502503);(145.03075,0.04004004);(145.06064,0.02102102);(146.03345,0.16116116);(147.04048,0.0980981);(147.08206,0.02402402);(148.0136,0.05305305);(148.09918,0.01801802);(149.02037,0.21221221);(149.05714,0.02002002);(150.03142,0.16716717);(151.03563,0.23123123);(151.04684,0.04604605);(152.04727,0.03903904);(157.03664,0.03903904);(157.06726,0.03803804);(157.28607,0.01801802);(158.03635,0.04204204);(158.04832,0.02002002);(159.04192,0.26126126);(159.08578,0.03203203);(160.04851,0.10510511);(161.02205,0.03003003);(161.06148,0.1971972);(162.03366,0.08208208);(163.03751,0.02502503);(164.00356,0.07207207);(164.0128,0.13813814);(165.00813,0.01801802);(165.01755,0.07707708);(166.02411,0.02602603);(166.02991,0.02202202);(172.05035,0.04004004);(173.06073,0.1031031);(174.02483,0.02002002);(174.0383,0.03203203);(174.0612,0.02702703);(174.07117,0.04704705);(175.02733,0.02102102);(175.03764,0.03803804);(175.04903,0.02702703);(175.07133,0.01701702);(175.0787,0.02202202);(177.04463,0.01801802);(179.03346,0.01901902);(181.06732,0.02402402);(184.05019,0.01801802);(185.05763,0.06706707);(185.06482,0.07307307);(186.05951,0.02402402);(186.06813,0.04404404);(187.03841,0.14714715);(188.04636,0.07607608);(188.05397,0.06606607);(191.03323,0.02102102);(199.06497,0.02502503);(199.08427,0.01801802);(201.05777,0.10910911);(202.05559,0.02102102);(203.03217,0.02902903);(203.06599,0.11611612);(203.0777,0.06006006);(205.04898,0.01801802);(221.07164,0.01801802);(221.08299,0.02302302);(225.05797,0.03203203);(227.06238,0.03403403);(227.06969,0.01901902);(230.04512,0.02002002);(241.06052,0.02602603)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(109.02807,0.02102102);(125.02133,0.05605606);(126.02855,0.00700701);(137.02087,0.04104104);(149.02544,0.00900901);(150.02852,0.00500501);(151.03532,0.00700701);(151.0428,0.00800801);(159.0423,0.00800801);(161.02637,0.00500501);(161.05653,0.01301301);(165.01411,0.01701702);(165.02086,0.01401401);(167.03377,0.02202202);(175.03673,0.01101101);(179.03238,0.05705706);(179.03793,0.02202202);(180.03671,0.00800801);(187.03699,0.00800801);(187.04379,0.00900901);(188.04813,0.01501502);(199.07208,0.00500501);(201.08229,0.00800801);(201.09229,0.00500501);(202.05716,0.01401401);(203.06778,0.0950951);(204.03331,0.00700701);(205.05028,0.11311311);(206.04918,0.01301301);(221.07845,0.01201201);(227.06776,0.01801802);(231.02364,0.00800801);(245.08031,0.32832833);(246.07346,0.01601602);(246.08633,0.05905906);(247.05658,0.01401401);(271.05832,0.02202202);(289.06982,1.0)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(57.02999,0.01601602);(65.03288,0.02002002);(69.0318,0.01901902);(81.02905,0.01701702);(81.03403,0.02302302);(83.00651,0.01601602);(83.01105,0.03003003);(83.01582,0.01601602);(93.03407,0.08408408);(95.01488,0.03003003);(95.04905,0.04604605);(97.02612,0.08508509);(97.03111,0.04804805);(105.03156,0.02902903);(109.02765,0.5995996);(110.03134,0.06306306);(111.03449,0.01601602);(115.05079,0.02902903);(115.06902,0.01601602);(117.03785,0.04604605);(119.05628,0.01501502);(120.01814,0.01701702);(120.02377,0.02602603);(121.02776,0.2002002);(121.06458,0.02202202);(122.03243,0.14814815);(123.04252,1.0);(124.03191,0.01701702);(124.04763,0.08208208);(125.0231,0.16616617);(126.03053,0.02902903);(127.02761,0.02302302);(130.03995,0.01501502);(131.04909,0.03003003);(131.05713,0.04404404);(133.0274,0.05605606);(135.0407,0.17217217);(137.02113,0.18718719);(138.02505,0.1001001);(138.03485,0.06906907);(139.03911,0.01601602);(143.04924,0.01701702);(145.02634,0.06006006);(145.06148,0.01601602);(146.02655,0.02702703);(146.03226,0.04204204);(146.04091,0.01901902);(147.03749,0.01501502);(148.04433,0.02002002);(149.0228,0.1011011);(149.03145,0.01201201);(149.0592,0.03103103);(150.02065,0.01701702);(150.03252,0.0960961);(151.03464,0.09209209);(151.04053,0.20920921);(157.02563,0.02402402);(157.06181,0.06506507);(158.0378,0.02202202);(159.04491,0.1961962);(159.0558,0.02202202);(160.0498,0.11211211);(161.01929,0.01801802);(161.03435,0.02102102);(161.0585,0.14614615);(161.48988,0.01601602);(162.01051,0.01901902);(162.02881,0.05505506);(162.06084,0.05505506);(163.03148,0.02302302);(163.04213,0.05505506);(164.00558,0.02902903);(164.01419,0.10610611);(164.03896,0.01601602);(165.02016,0.02302302);(169.06145,0.02102102);(173.02409,0.04004004);(173.0598,0.12512513);(175.03772,0.04804805);(175.06952,0.1041041);(175.08452,0.02102102);(176.04439,0.04704705);(176.07765,0.04504505);(177.05714,0.04304304);(178.05875,0.03603604);(179.06863,0.02702703);(183.04045,0.01601602);(184.05453,0.01601602);(185.06155,0.09209209);(186.06285,0.01501502);(187.03561,0.05505506);(187.04425,0.02002002);(188.04329,0.08208208);(188.05252,0.09409409);(197.01982,0.01501502);(199.07845,0.01601602);(201.05872,0.05005005);(202.04903,0.01601602);(203.0607,0.02502503);(203.06938,0.01501502);(205.04774,0.03203203);(210.06332,0.01501502);(211.03894,0.01601602);(213.0578,0.01901902);(221.07582,0.01901902);(222.08914,0.02102102);(225.05623,0.02202202);(228.04071,0.02502503);(229.0141,0.02502503);(230.05119,0.02102102)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(68.09118,0.01101101);(69.0342,0.01601602);(81.03045,0.01501502);(81.03629,0.01801802);(83.01133,0.01901902);(95.04803,0.03103103);(96.02171,0.01801802);(97.02769,0.06206206);(97.03769,0.00900901);(98.03179,0.02102102);(105.02579,0.01801802);(105.03341,0.01701702);(107.04573,0.00900901);(109.02741,0.23723724);(113.06303,0.01201201);(119.14948,0.00800801);(121.02666,0.08108108);(122.03688,0.05305305);(123.0406,0.15015015);(123.04688,0.1001001);(124.04909,0.00900901);(125.02152,0.23123123);(125.34844,0.00900901);(126.02691,0.04604605);(129.02948,0.01101101);(129.0672,0.01001001);(131.06311,0.01001001);(133.03267,0.00900901);(133.06342,0.01301301);(135.04453,0.09209209);(137.01631,0.03503504);(137.02408,0.18018018);(138.02106,0.01001001);(138.03436,0.01701702);(139.03059,0.01201201);(139.03856,0.02102102);(143.04248,0.01101101);(145.0237,0.02602603);(146.03271,0.05205205);(147.03729,0.04304304);(148.01277,0.01101101);(148.05217,0.01201201);(149.02176,0.07407407);(150.02817,0.01801802);(150.03407,0.01201201);(151.033,0.11011011);(151.03891,0.21121121);(152.04234,0.03503504);(158.03586,0.01201201);(159.041,0.04104104);(159.04874,0.02402402);(160.05067,0.01101101);(161.01662,0.02602603);(161.05762,0.14914915);(162.02812,0.02302302);(162.05676,0.01301301);(162.06325,0.01501502);(163.03751,0.05005005);(164.00851,0.0990991);(164.49304,0.00800801);(165.017,0.08708709);(166.01511,0.02502503);(167.02943,0.01201201);(168.03891,0.01601602);(173.05771,0.01901902);(174.03587,0.00900901);(175.03835,0.04204204);(175.07008,0.05005005);(176.0417,0.00800801);(176.07379,0.01101101);(177.01669,0.01501502);(177.05772,0.03403403);(179.0323,0.08708709);(179.04204,0.01701702);(181.06133,0.00800801);(183.07999,0.02102102);(184.04007,0.01101101);(185.0574,0.06606607);(186.07117,0.01201201);(187.03474,0.1031031);(187.04503,0.04504505);(188.04265,0.05505506);(189.02786,0.01001001);(189.04935,0.05905906);(190.0518,0.00900901);(199.07103,0.01001001);(199.08228,0.01301301);(200.04634,0.00900901);(200.0807,0.01101101);(201.04904,0.03003003);(201.08551,0.02102102);(202.06479,0.01401401);(203.067,0.37437437);(204.07932,0.03003003);(205.0479,0.26626627);(206.05353,0.04104104);(207.16484,0.00800801);(211.04008,0.00900901);(212.17888,0.00900901);(217.08865,0.01801802);(221.08,0.06606607);(222.07651,0.01201201);(224.05029,0.01601602);(224.71011,0.01001001);(226.07542,0.00900901);(227.06863,0.05005005);(228.06354,0.01201201);(230.049,0.00900901);(231.02138,0.03303303);(245.07968,0.55655656);(246.04875,0.01101101);(246.07965,0.11411411);(246.09515,0.03003003);(247.05508,0.05505506);(271.05508,0.01801802);(287.04782,0.01201201);(289.06757,1.0);(289.09518,0.00900901)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(109.02798,0.04604605);(123.04337,0.00900901);(125.02196,0.03203203);(137.02261,0.02302302);(138.02901,0.00700701);(139.04391,0.00800801);(149.02515,0.01101101);(151.03662,0.02502503);(161.05562,0.01301301);(161.06371,0.00600601);(164.00685,0.00700701);(165.0183,0.02702703);(175.04045,0.00600601);(179.03297,0.08208208);(180.04024,0.01101101);(187.03876,0.01201201);(188.03802,0.00900901);(202.0679,0.00600601);(203.07086,0.07407407);(204.07176,0.01301301);(205.05013,0.08808809);(206.0545,0.01801802);(217.04883,0.01301301);(227.06905,0.02002002);(231.03349,0.00800801);(245.07983,0.2952953);(246.08269,0.02902903);(247.06097,0.01201201);(259.05875,0.00600601);(271.06509,0.00900901);(289.0701,1.0)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(58.73882,0.01001001);(81.03802,0.00800801);(88.56299,0.00800801);(90.62775,0.00900901);(93.03345,0.01801802);(93.03804,0.01001001);(95.04985,0.03103103);(96.01802,0.01001001);(96.04781,0.01201201);(96.05453,0.01801802);(97.02631,0.01801802);(98.0293,0.01101101);(98.03983,0.01301301);(99.04341,0.01001001);(99.04871,0.01201201);(105.03269,0.01701702);(108.02195,0.01101101);(109.02692,0.29229229);(111.02795,0.01201201);(111.04399,0.03003003);(121.02187,0.01601602);(121.03045,0.07207207);(122.03738,0.02202202);(122.0447,0.01801802);(123.04292,0.29129129);(124.01728,0.01401401);(124.04654,0.04104104);(125.02189,0.23923924);(126.02509,0.05405405);(127.02355,0.00800801);(127.03271,0.01201201);(128.05568,0.00900901);(129.02936,0.00800801);(131.04626,0.01701702);(133.0611,0.00800801);(134.02937,0.00800801);(135.04132,0.01401401);(135.05069,0.04404404);(136.58589,0.01201201);(137.02515,0.15515516);(138.02287,0.01201201);(139.03426,0.01201201);(139.04231,0.02702703);(143.04674,0.00800801);(144.05104,0.00800801);(145.02878,0.04104104);(146.01462,0.01001001);(146.03532,0.02002002);(147.04137,0.00900901);(149.02046,0.06306306);(149.05844,0.01001001);(150.02647,0.02502503);(150.03374,0.02202202);(151.03365,0.07207207);(151.04222,0.14214214);(152.0392,0.02102102);(153.04803,0.01201201);(154.47493,0.01501502);(159.04767,0.04504505);(160.05141,0.0980981);(161.0153,0.01601602);(161.02341,0.02202202);(161.06094,0.12812813);(162.021,0.00700701);(162.03456,0.02502503);(162.07158,0.01701702);(163.03804,0.02802803);(164.01064,0.05505506);(165.01613,0.02702703);(166.02084,0.01001001);(167.03357,0.04504505);(172.84044,0.00900901);(173.06047,0.02102102);(174.03932,0.01501502);(175.03784,0.02002002);(175.04538,0.01801802);(175.07703,0.00800801);(176.03673,0.01701702);(176.08063,0.00900901);(177.01913,0.02202202);(177.02533,0.01001001);(177.08875,0.01001001);(179.03317,0.17817818);(180.03548,0.01601602);(180.04301,0.02302302);(180.07393,0.01101101);(180.14351,0.00800801);(181.04095,0.01501502);(183.03816,0.01201201);(185.05849,0.01801802);(187.03751,0.11611612);(188.04286,0.07707708);(189.05066,0.01401401);(199.07393,0.02002002);(201.04242,0.01501502);(202.05807,0.04804805);(202.06436,0.03003003);(203.06915,0.2962963);(204.05742,0.01201201);(204.07199,0.05605606);(204.08183,0.01401401);(205.04887,0.23723724);(205.07935,0.01501502);(206.05301,0.00800801);(206.60074,0.00800801);(211.03639,0.01001001);(212.05568,0.01501502);(219.06859,0.01701702);(221.07053,0.02802803);(221.08961,0.01201201);(222.0836,0.00900901);(227.06592,0.07207207);(227.07756,0.02002002);(230.04863,0.01901902);(231.03766,0.01301301);(242.05319,0.01101101);(244.07384,0.00900901);(245.08023,0.51151151);(246.08102,0.05105105);(246.0921,0.05505506);(247.0813,0.01101101);(271.06009,0.02902903);(279.11993,0.01001001);(285.03506,0.01001001);(289.06808,1.0);(289.099,0.01101101)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(96.027,0.32432432);(101.03378,0.26526527);(103.05247,0.28428428);(105.03141,0.52852853);(109.02564,1.0);(117.0289,0.21621622);(121.0285,0.73473473);(122.03214,0.1961962);(122.03982,0.41241241);(123.03353,0.22522523);(123.04431,0.79379379);(125.02019,0.27527528);(129.02652,0.1961962);(133.03395,0.35335335);(145.02452,0.1961962);(146.02853,0.22522523);(147.0359,0.33333333);(158.02943,0.1961962);(158.04015,0.34334334);(159.04053,0.44144144);(160.05098,0.1961962);(163.0076,0.34334334);(172.05453,0.29429429);(175.03752,0.22522523);(186.04582,0.3043043)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(57.03623,0.01801802);(61.56432,0.01601602);(68.46697,0.01601602);(77.03796,0.01601602);(80.02647,0.01601602);(81.03124,0.06406406);(81.03862,0.01501502);(83.0068,0.01401401);(83.01255,0.03603604);(93.03652,0.07107107);(95.04855,0.15415415);(97.02721,0.11111111);(97.03363,0.02602603);(100.04542,0.01301301);(104.2764,0.01401401);(105.03241,0.05705706);(108.01363,0.01701702);(108.02059,0.0970971);(109.02856,0.57057057);(110.0331,0.02802803);(111.02744,0.02102102);(111.03594,0.01301301);(115.05774,0.01601602);(117.03989,0.02202202);(117.07327,0.02502503);(120.01782,0.01901902);(121.01976,0.02002002);(121.02657,0.12312312);(121.03216,0.11311311);(122.02912,0.01701702);(122.03815,0.14414414);(123.04346,1.0);(124.01199,0.01601602);(124.04958,0.01601602);(125.02446,0.24124124);(127.04219,0.01601602);(129.02525,0.01701702);(130.03351,0.03103103);(131.0513,0.02202202);(132.04926,0.02802803);(133.02737,0.08608609);(133.06543,0.01701702);(134.03404,0.01801802);(135.00082,0.01601602);(135.04315,0.06506507);(136.01062,0.01501502);(136.04108,0.01801802);(137.01656,0.06106106);(137.02396,0.1971972);(137.51248,0.01801802);(138.02823,0.07607608);(138.03532,0.03003003);(139.04214,0.01901902);(145.02887,0.04504505);(145.06752,0.01301301);(146.02991,0.02702703);(146.03761,0.06106106);(147.03749,0.02402402);(147.04375,0.02202202);(147.08037,0.01701702);(149.02534,0.06506507);(150.0247,0.04104104);(150.03249,0.13713714);(150.56223,0.01301301);(151.03996,0.13113113);(152.04036,0.01901902);(155.04944,0.04704705);(157.06082,0.03203203);(157.06711,0.01701702);(158.0381,0.04504505);(158.06467,0.01901902);(159.03453,0.01501502);(159.04478,0.16616617);(159.05269,0.03403403);(160.04344,0.01501502);(160.05428,0.05105105);(161.02542,0.03503504);(161.04706,0.02102102);(161.05688,0.12112112);(162.0242,0.01901902);(162.0321,0.04304304);(163.00369,0.03903904);(164.00777,0.17317317);(165.01532,0.03303303);(173.02405,0.01801802);(173.06325,0.04504505);(174.06334,0.02002002);(175.03525,0.03903904);(175.0787,0.08108108);(176.08249,0.01701702);(177.04878,0.01801802);(177.05632,0.01801802);(179.03195,0.02202202);(183.03273,0.02202202);(185.05547,0.01501502);(186.06668,0.06806807);(187.02588,0.01301301);(187.0415,0.05805806);(188.03635,0.04004004);(188.05295,0.02902903);(189.0477,0.01701702);(189.20955,0.01801802);(198.07997,0.01601602);(200.03725,0.02202202);(203.06297,0.04304304);(203.08765,0.01901902);(205.04567,0.02502503);(210.06708,0.02102102);(211.04045,0.01301301);(212.04077,0.01401401);(215.03705,0.01801802);(227.08681,0.01401401);(229.04634,0.04804805);(229.05481,0.02102102)
LC-MS/MS	LC-ESI-QTOF	Negative	high	View Spectrum	(97.0302,0.12612613);(109.0299,0.46646647);(121.0301,0.11011011);(123.0456,0.42242242);(125.0251,0.27627628);(137.0249,0.17917918);(151.0406,0.17117117);(161.0616,0.11011011);(179.0357,0.11211211);(187.0406,0.09109109);(203.072,0.24924925);(205.0519,0.2032032);(245.083,0.36236236);(289.0712,1.0)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(67.01865,0.15715716);(83.04784,0.1981982);(91.01804,0.18218218);(94.03542,0.16516517);(95.01418,0.23123123);(96.01409,0.1981982);(96.26268,0.14914915);(96.52917,0.19019019);(105.03417,0.17417417);(105.07056,0.27327327);(108.01917,0.14914915);(109.03009,1.0);(110.02964,0.17417417);(121.03054,0.40540541);(122.03356,0.23123123);(122.03853,0.26426426);(123.0433,0.99199199);(130.04729,0.27327327);(132.01997,0.23123123);(137.02321,0.25625626);(159.04649,0.56956957);(160.04205,0.1981982);(162.0267,0.20720721)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(66.0423,0.04604605);(67.05685,0.02602603);(91.05569,0.05505506);(94.03701,0.02202202);(95.05045,0.02302302);(105.07144,0.05105105);(108.05281,0.02602603);(111.04224,0.06906907);(117.03559,0.02102102);(119.04279,0.03503504);(119.0498,0.06106106);(123.00995,0.02202202);(123.04343,1.0);(123.4479,0.01801802);(124.04433,0.02002002);(124.04974,0.05105105);(134.0285,0.01901902);(137.05649,0.03603604);(139.03722,0.45345345);(139.04216,0.20820821);(140.03752,0.04904905);(140.04379,0.02802803);(143.02884,0.01801802);(143.04788,0.1001001);(144.05122,0.01801802);(147.01175,0.04804805);(147.03218,0.03003003);(147.04315,0.22022022);(147.05106,0.09309309);(148.05305,0.04704705);(161.03796,0.02902903);(162.05449,0.02102102);(162.064,0.04504505);(163.04089,0.02202202);(168.04352,0.04104104);(177.02861,0.02102102);(177.05344,0.03203203);(189.05692,0.02302302)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(77.03787,0.02702703);(83.05084,0.02002002);(95.04653,0.02002002);(97.03117,0.02102102);(97.05171,0.02402402);(105.06841,0.02202202);(115.05373,0.05305305);(119.05034,0.11011011);(123.04378,0.61961962);(123.90698,0.02102102);(124.04432,0.06806807);(124.27402,0.02702703);(129.06226,0.02002002);(132.99229,0.02002002);(135.04742,0.09109109);(137.02594,0.07207207);(139.03902,1.0);(140.0408,0.03403403);(143.045,0.03303303);(145.03317,0.02402402);(147.04372,0.14314314);(151.0405,0.03903904);(154.08041,0.02602603);(159.04074,0.05305305);(161.05122,0.02502503);(161.05905,0.1041041);(164.04608,0.05505506);(166.0558,0.03403403);(177.04866,0.02502503);(179.06451,0.03403403);(179.07706,0.04104104);(180.08167,0.02602603);(189.05095,0.02502503);(190.02901,0.02202202)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(122.03573,0.03303303);(123.0436,0.1981982);(124.04666,0.02902903);(139.039,0.31831832);(140.03772,0.01001001);(140.04514,0.02802803);(147.03717,0.02502503);(147.04869,0.02402402);(165.05305,0.12112112);(166.05502,0.01201201);(169.043,0.01301301);(169.0506,0.01001001);(181.05118,0.01701702);(230.03622,0.01401401);(249.0827,0.00800801);(250.06219,0.01401401);(250.08118,0.01201201);(254.04495,0.00900901);(270.05853,0.01101101);(273.07562,0.07707708);(274.04889,0.01001001);(274.07437,0.02002002);(289.06833,0.03403403);(289.62054,0.00900901);(290.08813,0.01201201);(291.01089,0.01501502);(291.03989,0.01101101);(291.05698,0.02702703);(291.08752,1.0);(291.18201,0.01501502)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(123.045,0.794);(139.04,1.0);(147.045,0.242);(161.061,0.1);(165.056,0.148);(291.087,0.155)
LC-MS/MS	LC-ESI-QTOF	Negative	high	View Spectrum	(97.03,0.126);(109.03,0.466);(121.03,0.11);(123.046,0.423);(125.025,0.277);(137.025,0.179);(151.041,0.171);(161.062,0.111);(179.036,0.112);(187.041,0.091);(203.072,0.25);(205.052,0.203);(245.083,0.362);(289.071,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(67.054,0.037);(97.029,0.034);(105.889,0.032);(111.045,0.023);(119.047,0.054);(123.022,0.032);(123.035,0.111);(123.044,0.51);(124.028,0.035);(139.033,0.28);(139.039,1.0);(140.039,0.11);(143.054,0.029);(145.066,0.054);(147.037,0.05);(147.044,0.243);(148.049,0.031);(151.032,0.123);(151.037,0.046);(152.045,0.021);(153.043,0.026);(154.076,0.025);(161.059,0.097);(165.044,0.03);(165.059,0.123);(166.062,0.046);(166.261,0.021);(170.052,0.029);(179.056,0.033);(190.058,0.024);(202.113,0.022);(207.067,0.074);(208.068,0.027);(230.452,0.025);(249.059,0.031);(273.081,0.091);(291.057,0.029);(291.09,0.396)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(101.709,0.011);(123.032,0.033);(123.044,0.193);(124.044,0.035);(126.062,0.01);(127.036,0.014);(139.021,0.017);(139.026,0.042);(139.038,0.233);(139.936,0.019);(140.033,0.018);(140.038,0.051);(147.042,0.042);(151.041,0.029);(164.978,0.01);(165.048,0.111);(165.057,0.076);(166.056,0.022);(166.968,0.01);(167.068,0.01);(172.631,0.01);(176.489,0.013);(207.072,0.033);(208.071,0.012);(231.076,0.017);(248.931,0.014);(249.075,0.01);(250.071,0.014);(250.086,0.016);(273.064,0.015);(273.083,0.05);(274.077,0.011);(289.067,0.014);(290.074,0.033);(290.753,0.011);(291.087,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(66.042,0.046);(67.057,0.026);(91.056,0.055);(94.037,0.022);(95.05,0.023);(105.071,0.051);(108.053,0.026);(111.042,0.069);(117.036,0.021);(119.043,0.035);(119.05,0.061);(123.01,0.022);(123.043,1.0);(123.448,0.018);(124.044,0.02);(124.05,0.051);(134.028,0.019);(137.056,0.036);(139.037,0.453);(139.042,0.208);(140.038,0.049);(140.044,0.028);(143.029,0.018);(143.048,0.1);(144.051,0.018);(147.012,0.048);(147.032,0.03);(147.043,0.22);(147.051,0.093);(148.053,0.047);(161.038,0.029);(162.054,0.021);(162.064,0.045);(163.041,0.022);(168.044,0.041);(177.029,0.021);(177.053,0.032);(189.057,0.023)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(101.038,0.552);(115.055,0.621);(123.042,1.0);(127.052,0.552);(131.044,0.23)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(83.049,0.026);(93.031,0.024);(111.042,0.07);(119.051,0.033);(123.04,0.128);(123.046,0.398);(124.039,0.018);(126.835,0.015);(139.038,1.0);(140.042,0.081);(140.951,0.016);(141.038,0.021);(141.049,0.017);(143.047,0.016);(143.058,0.021);(147.044,0.147);(148.037,0.022);(161.037,0.026);(161.054,0.016);(161.06,0.053);(162.054,0.026);(165.05,0.017);(165.056,0.027);(165.063,0.03);(177.016,0.014);(181.049,0.02);(189.057,0.026);(205.045,0.031);(207.065,0.04);(209.57,0.029);(213.046,0.014);(213.231,0.014);(222.818,0.016);(249.051,0.016);(249.067,0.024);(250.093,0.03);(291.083,0.256);(291.093,0.081)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(95.048,0.011);(123.044,0.241);(139.024,0.052);(139.032,0.094);(139.038,0.22);(139.051,0.02);(140.042,0.017);(147.048,0.01);(152.045,0.02);(165.036,0.024);(165.049,0.107);(165.059,0.068);(166.053,0.012);(167.025,0.013);(168.392,0.017);(212.301,0.011);(230.06,0.013);(249.073,0.067);(273.072,0.029);(289.065,0.015);(290.083,0.049);(290.919,0.011);(291.087,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(77.038,0.027);(83.051,0.02);(95.047,0.02);(97.031,0.021);(97.052,0.024);(105.068,0.022);(115.054,0.053);(119.05,0.11);(123.044,0.62);(123.907,0.021);(124.044,0.068);(124.274,0.027);(129.062,0.02);(132.992,0.02);(135.047,0.091);(137.026,0.072);(139.039,1.0);(140.041,0.034);(143.045,0.033);(145.033,0.024);(147.044,0.143);(151.04,0.039);(154.08,0.026);(159.041,0.053);(161.051,0.025);(161.059,0.104);(164.046,0.055);(166.056,0.034);(177.049,0.025);(179.065,0.034);(179.077,0.041);(180.082,0.026);(189.051,0.025);(190.029,0.022)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(65.037,0.188);(77.039,0.322);(91.051,0.161);(91.056,0.248);(105.025,0.275);(105.033,0.154);(109.027,0.168);(111.046,0.168);(115.053,0.443);(119.048,0.45);(123.042,1.0);(139.039,0.564);(140.045,0.134);(147.041,0.195);(291.088,0.201)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(55.02,0.031);(78.331,0.021);(93.034,0.019);(97.027,0.025);(107.049,0.021);(115.058,0.04);(119.031,0.029);(123.043,0.669);(124.035,0.049);(124.044,0.025);(124.052,0.031);(125.062,0.019);(125.425,0.019);(131.046,0.024);(133.064,0.06);(139.038,1.0);(140.039,0.021);(140.046,0.071);(141.067,0.019);(143.053,0.022);(146.066,0.029);(147.046,0.127);(148.05,0.028);(151.028,0.028);(151.042,0.043);(161.056,0.132);(161.062,0.059);(162.065,0.018);(163.038,0.088);(164.072,0.03);(164.134,0.032);(165.05,0.187);(166.054,0.076);(169.891,0.019);(179.076,0.026);(182.05,0.046);(188.037,0.03);(189.064,0.03);(191.045,0.021);(207.05,0.018);(213.767,0.019);(249.084,0.019);(249.99,0.028);(255.051,0.032);(291.084,0.215);(291.103,0.075)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(122.036,0.033);(123.044,0.198);(124.047,0.029);(139.039,0.318);(140.038,0.01);(140.045,0.028);(147.037,0.025);(147.049,0.024);(165.053,0.121);(166.055,0.012);(169.043,0.013);(169.051,0.01);(181.051,0.017);(230.036,0.014);(250.062,0.014);(250.081,0.012);(270.059,0.011);(273.076,0.077);(274.049,0.01);(274.074,0.02);(289.068,0.034);(290.088,0.012);(291.011,0.015);(291.04,0.011);(291.057,0.027);(291.088,1.0);(291.182,0.015)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(73.74,0.031);(93.038,0.078);(95.046,0.043);(95.051,0.104);(105.068,0.033);(111.048,0.057);(119.045,0.062);(119.057,0.071);(121.029,0.047);(123.044,1.0);(124.051,0.159);(131.052,0.047);(133.019,0.05);(133.028,0.036);(135.045,0.041);(139.036,0.268);(139.042,0.907);(140.038,0.183);(140.046,0.128);(141.054,0.067);(143.053,0.036);(147.044,0.183);(147.053,0.078);(161.062,0.245);(162.047,0.09);(162.065,0.035);(163.042,0.031);(165.016,0.059);(177.059,0.076);(179.061,0.031);(179.067,0.038);(188.048,0.036);(204.073,0.035);(206.983,0.033);(208.065,0.043);(227.068,0.029)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(119.049,0.252);(123.04,0.243);(125.046,0.18);(137.016,0.36);(139.042,1.0);(189.052,0.216);(291.074,0.297)
LC-MS/MS	ESI- LC-Q-TOF/MS	Positive	low	View Spectrum	(123.045,0.793);(139.0397,0.999);(147.0451,0.241);(161.0609,0.099);(165.0558,0.148);(291.0868,0.155)
LC-MS/MS	ESI- LC-Q-TOF/MS	Negative	low	View Spectrum	(81.0353,0.055);(83.015,0.072);(93.0355,0.05);(95.051,0.073);(97.0299,0.126);(109.0298,0.447);(121.0298,0.108);(122.0374,0.078);(123.0455,0.403);(125.0248,0.261);(135.0451,0.051);(137.0248,0.16);(149.0249,0.085);(151.0403,0.167);(159.0451,0.07);(161.0612,0.087);(164.0119,0.059);(165.0196,0.07);(179.0356,0.106);(187.041,0.094);(188.0487,0.071);(203.0721,0.25);(205.052,0.189);(221.0833,0.079);(245.0828,0.364);(289.0712,0.999)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(107.0496898,0.1458084533);(109.0289544,1.599498823);(111.0446045,1.418758001);(113.0602545,0.2043234241);(123.0446045,5.81368521);(125.0602545,1.546001673);(127.0759046,1.32088733);(135.0446045,0.2993003293);(137.023869,0.6659920314);(139.0395191,18.8489425);(141.0551691,1.156611157);(143.0708192,0.9868167908);(147.0446045,0.8074258392);(149.023869,0.4475666665);(151.0395191,0.6751860198);(153.0551691,0.4332981337);(163.0395191,0.1446065313);(165.0551691,0.7587777164);(169.0500838,0.6722068832);(179.0344337,0.297552772);(181.0500838,0.8075670648);(203.0344337,0.1854039178);(207.0657338,0.1617399552);(247.0606485,0.1853542361);(249.0762985,0.1405821772);(255.0657338,0.5036796402);(259.0606485,0.3897906722);(261.0762985,0.5625350963);(273.0762985,12.13580368);(275.0555631,0.3961348809);(291.0868632,46.28816239)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(43.01838972,0.5090669233);(109.0289544,2.269815011);(111.0446045,2.440573447);(113.0602545,0.4576030977);(123.0446045,8.545586185);(125.0602545,1.336879815);(127.0759046,1.043949967);(135.0446045,1.067157103);(137.023869,1.845471339);(139.0395191,46.87149904);(141.0551691,1.30787862);(143.0708192,2.025866947);(147.0446045,0.5654272388);(149.023869,0.5564438678);(151.0395191,2.04624553);(153.0551691,1.609142923);(163.0395191,0.6905012353);(165.0551691,0.3901459095);(167.0344337,0.6594868484);(169.0500838,2.085513604);(181.0500838,0.8544146732);(205.0500838,0.4474033171);(207.0657338,0.4598923543);(243.0657338,0.4020401376);(247.0606485,0.9199744395);(249.0762985,0.6180244839);(255.0657338,0.6170109749);(259.0606485,0.9654687392);(261.0762985,2.543333064);(273.0762985,5.305301054);(291.0868632,8.542882114)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(51.0234751,2.690686374);(53.03912516,2.971526902);(55.01838972,1.391945674);(67.05477522,1.274181394);(69.03403978,3.028314191);(79.01838972,1.58980809);(80.99765427,1.435302168);(81.03403978,4.873874458);(93.03403978,4.153963582);(95.01330434,0.862623238);(95.04968984,3.160901634);(97.0289544,2.055360424);(107.0496898,8.082508924);(109.0289544,4.138578528);(109.0653399,3.222558748);(111.0446045,1.729093898);(123.0446045,20.25895776);(125.0602545,4.289198536);(127.0759046,1.946905479);(135.0446045,3.013710982);(137.023869,1.686250765);(137.0602545,1.490024104);(139.0395191,5.257261862);(147.0446045,3.066815216);(149.023869,4.35080478);(151.0395191,3.165258006);(245.0449984,0.8616783079);(249.0762985,0.873134442);(255.0657338,1.168181878);(259.0606485,0.8960430583);(273.0762985,1.014546594)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(41.00273965,0.1646674423);(107.0133043,0.1006753672);(109.0289544,3.54218488);(111.0446045,0.0962020991);(121.0289544,1.498426531);(123.0446045,0.1753501451);(125.023869,0.4262494825);(125.0602545,0.1842429166);(135.008219,0.1143005709);(137.023869,6.525096097);(139.0395191,1.72382988);(141.0551691,0.129051506);(149.023869,0.0805635516);(151.0395191,1.138463719);(163.0395191,0.1611084702);(167.0344337,1.469978991);(177.0187836,0.0705401014);(179.0344337,1.098208066);(181.0500838,0.705284934);(215.0344337,0.1080631323);(217.0500838,0.1444190274);(219.0657338,0.2084870047);(229.0500838,0.0756935647);(231.0657338,0.1826955572);(245.0449984,0.3657468516);(247.0606485,0.7126070145);(257.0449984,0.4755960606);(259.0606485,1.710195132);(271.0606485,6.31091206);(273.039913,0.1915139655);(289.0712131,70.10964588)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,0.5568873411);(29.00273965,0.2938659227);(41.00273965,0.6180576854);(43.01838972,0.9639750851);(107.0133043,0.51644227);(109.0289544,5.56443213);(111.0446045,0.6076287984);(121.0289544,4.289826854);(123.0446045,1.135923404);(125.023869,1.768049185);(133.0289544,1.87187893);(137.023869,19.93811451);(139.0395191,1.215809248);(145.0289544,0.3630624095);(149.023869,2.564726995);(151.0395191,16.88279387);(163.0395191,3.570751237);(167.0344337,0.7259593306);(179.0344337,1.760108388);(181.0500838,1.053660131);(215.0344337,0.2871663122);(217.0500838,0.3514343261);(229.0500838,0.4200139711);(231.0657338,0.7436902185);(245.0449984,2.381654892);(247.0606485,2.951382317);(257.0449984,0.8060792079);(259.0606485,1.15591877);(271.0606485,5.597456059);(273.039913,1.903957836);(289.0712131,17.13929237)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,2.138946401);(43.01838972,1.113470664);(51.0234751,0.8057986751);(57.03403978,1.258131879);(67.01838972,4.691825526);(79.01838972,0.9008327448);(83.01330434,5.258099031);(91.01838972,3.130515533);(93.03403978,3.003059005);(105.0340398,1.257021553);(107.0133043,9.710188303);(109.0289544,10.86236999);(111.0446045,2.333945983);(121.0289544,8.566889771);(123.0446045,2.162517958);(125.023869,16.56654208);(125.0602545,1.176396179);(133.0289544,1.00740345);(137.023869,6.108730846);(139.0395191,1.423659804);(149.023869,1.204844868);(151.0395191,2.0341163);(161.023869,0.8668678888);(163.0395191,1.780513904);(179.0344337,0.7865287638);(215.0344337,0.7848402967);(245.0449984,2.407461476);(247.0606485,2.936380907);(257.0449984,0.7929453938);(259.0606485,1.147292415);(271.0606485,1.781862418)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(271.0612,14.47);(271.0612,14.47);(271.0612,14.47);(271.0612,14.47);(271.0612,14.47);(271.0612,14.47);(271.0612,14.47);(271.0612,14.47);(271.0612,14.47);(271.0612,14.47);(271.0612,14.47);(271.0612,14.47);(271.0612,14.47);(271.0612,14.47);(271.0612,14.47);(271.0612,14.47);(271.0612,14.47);(271.0612,14.47);(271.0612,14.47);(271.0612,14.47);(271.0612,14.47);(271.0612,14.47);(271.0612,14.47);(271.0612,14.47);(289.07176,100.0);(289.07176,100.0);(289.07176,100.0);(289.07176,100.0);(289.07176,100.0);(289.07176,100.0);(289.07176,100.0);(289.07176,100.0);(289.07176,100.0);(289.07176,100.0);(289.07176,100.0);(289.07176,100.0);(289.07176,100.0);(289.07176,100.0);(289.07176,100.0);(289.07176,100.0);(289.07176,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(121.0295,13.56);(121.0295,13.56);(121.0295,13.56);(121.0295,13.56);(121.0295,13.56);(121.0295,13.56);(123.04515,20.11);(123.04515,20.11);(123.04515,20.11);(123.04515,20.11);(123.04515,20.11);(125.02442,29.39);(137.02442,67.74);(137.02442,67.74);(137.02442,67.74);(137.02442,67.74);(137.02442,67.74);(139.04007,40.31);(139.04007,40.31);(139.04007,40.31);(149.02442,16.1);(149.02442,16.1);(149.02442,16.1);(149.02442,16.1);(161.02442,12.3);(163.04007,25.02);(163.04007,25.02);(163.04007,25.02);(167.03498,17.01);(167.03498,17.01);(167.03498,17.01);(167.03498,17.01);(179.03498,11.46);(179.03498,11.46);(179.03498,11.46);(179.03498,11.46);(179.03498,11.46);(181.05063,17.17);(181.05063,17.17);(181.05063,17.17);(181.05063,17.17);(181.05063,17.17);(181.05063,17.17);(181.05063,17.17);(181.05063,17.17);(219.06628,17.22);(219.06628,17.22);(219.06628,17.22);(219.06628,17.22);(231.0299,12.55);(231.0299,12.55);(231.06628,24.52);(233.08193,18.62);(243.06628,46.53);(243.06628,46.53);(243.06628,46.53);(243.06628,46.53);(243.06628,46.53);(245.04555,13.17);(245.04555,13.17);(245.04555,13.17);(245.04555,13.17);(245.04555,13.17);(245.04555,13.17);(245.04555,13.17);(245.04555,13.17);(247.0612,17.97);(247.0612,17.97);(247.0612,17.97);(247.0612,17.97);(247.0612,17.97);(247.0612,17.97);(247.0612,17.97);(247.0612,17.97);(247.0612,17.97);(247.0612,17.97);(247.0612,17.97);(247.0612,17.97);(247.0612,17.97);(247.0612,17.97);(257.04555,11.56);(257.04555,11.56);(257.04555,11.56);(257.04555,11.56);(261.07685,41.69);(261.07685,41.69);(261.07685,41.69);(261.07685,41.69);(261.07685,41.69);(261.07685,41.69);(261.07685,41.69);(261.07685,41.69);(261.07685,41.69);(261.07685,41.69);(261.07685,41.69);(271.0612,100.0);(271.0612,100.0);(271.0612,100.0);(271.0612,100.0);(271.0612,100.0);(271.0612,100.0);(271.0612,100.0);(271.0612,100.0);(271.0612,100.0);(271.0612,100.0);(271.0612,100.0);(271.0612,100.0);(271.0612,100.0);(271.0612,100.0);(271.0612,100.0);(271.0612,100.0);(271.0612,100.0);(271.0612,100.0);(271.0612,100.0);(271.0612,100.0);(271.0612,100.0);(271.0612,100.0);(271.0612,100.0);(271.0612,100.0);(289.07176,98.17);(289.07176,98.17);(289.07176,98.17);(289.07176,98.17);(289.07176,98.17);(289.07176,98.17);(289.07176,98.17);(289.07176,98.17);(289.07176,98.17);(289.07176,98.17);(289.07176,98.17);(289.07176,98.17);(289.07176,98.17);(289.07176,98.17);(289.07176,98.17);(289.07176,98.17);(289.07176,98.17)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,24.08);(43.01894,9.08);(51.02402,10.82);(93.03459,10.13);(109.0295,11.74);(109.0295,11.74);(109.0295,11.74);(109.0295,11.74);(109.0295,11.74);(109.0295,11.74);(109.0295,11.74);(111.04515,10.01);(111.04515,10.01);(111.04515,10.01);(111.04515,10.01);(121.0295,46.35);(121.0295,46.35);(121.0295,46.35);(121.0295,46.35);(121.0295,46.35);(121.0295,46.35);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(125.02442,14.01);(125.0608,27.63);(127.07645,9.53);(127.07645,9.53);(127.07645,9.53);(127.07645,9.53);(127.07645,9.53);(133.0295,11.26);(133.0295,11.26);(137.02442,91.71);(137.02442,91.71);(137.02442,91.71);(137.02442,91.71);(137.02442,91.71);(139.04007,30.43);(139.04007,30.43);(139.04007,30.43);(141.05572,12.15);(141.05572,12.15);(141.05572,12.15);(149.02442,16.27);(149.02442,16.27);(149.02442,16.27);(149.02442,16.27);(151.04007,12.19);(151.04007,12.19);(151.04007,12.19);(151.04007,12.19);(151.04007,12.19);(151.04007,12.19);(163.04007,8.86);(163.04007,8.86);(163.04007,8.86);(201.01933,12.65);(201.01933,12.65);(201.01933,12.65);(203.03498,43.54);(203.03498,43.54);(205.05063,22.45);(205.05063,22.45);(205.05063,22.45);(217.05063,8.93);(217.05063,8.93);(217.05063,8.93);(217.05063,8.93);(219.06628,44.72);(219.06628,44.72);(219.06628,44.72);(219.06628,44.72);(245.04555,13.26);(245.04555,13.26);(245.04555,13.26);(245.04555,13.26);(245.04555,13.26);(245.04555,13.26);(245.04555,13.26);(245.04555,13.26);(247.0612,10.2);(247.0612,10.2);(247.0612,10.2);(247.0612,10.2);(247.0612,10.2);(247.0612,10.2);(247.0612,10.2);(247.0612,10.2);(247.0612,10.2);(247.0612,10.2);(247.0612,10.2);(247.0612,10.2);(247.0612,10.2);(247.0612,10.2);(257.04555,13.08);(257.04555,13.08);(257.04555,13.08);(257.04555,13.08);(271.0612,16.45);(271.0612,16.45);(271.0612,16.45);(271.0612,16.45);(271.0612,16.45);(271.0612,16.45);(271.0612,16.45);(271.0612,16.45);(271.0612,16.45);(271.0612,16.45);(271.0612,16.45);(271.0612,16.45);(271.0612,16.45);(271.0612,16.45);(271.0612,16.45);(271.0612,16.45);(271.0612,16.45);(271.0612,16.45);(271.0612,16.45);(271.0612,16.45);(271.0612,16.45);(271.0612,16.45);(271.0612,16.45);(271.0612,16.45);(287.05611,10.81);(287.05611,10.81);(287.05611,10.81);(287.05611,10.81);(287.05611,10.81);(287.05611,10.81);(287.05611,10.81);(287.05611,10.81)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(163.03897,5.15);(163.03897,5.15);(163.03897,5.15);(163.03897,5.15);(261.07575,6.63);(261.07575,6.63);(261.07575,6.63);(261.07575,6.63);(261.07575,6.63);(261.07575,6.63);(261.07575,6.63);(261.07575,6.63);(261.07575,6.63);(261.07575,6.63);(261.07575,6.63);(261.07575,6.63);(261.07575,6.63);(261.07575,6.63);(261.07575,6.63);(261.07575,6.63);(261.07575,6.63);(273.07575,33.06);(273.07575,33.06);(273.07575,33.06);(273.07575,33.06);(273.07575,33.06);(273.07575,33.06);(273.07575,33.06);(273.07575,33.06);(273.07575,33.06);(273.07575,33.06);(273.07575,33.06);(273.07575,33.06);(273.07575,33.06);(273.07575,33.06);(273.07575,33.06);(273.07575,33.06);(273.07575,33.06);(273.07575,33.06);(273.07575,33.06);(273.07575,33.06);(291.08631,100.0);(291.08631,100.0);(291.08631,100.0);(291.08631,100.0);(291.08631,100.0);(291.08631,100.0);(291.08631,100.0);(291.08631,100.0);(291.08631,100.0);(291.08631,100.0);(291.08631,100.0);(291.08631,100.0);(291.08631,100.0);(291.08631,100.0);(291.08631,100.0);(291.08631,100.0);(291.08631,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(111.04406,12.24);(111.04406,12.24);(111.04406,12.24);(111.04406,12.24);(111.04406,12.24);(111.04406,12.24);(111.04406,12.24);(121.02841,12.24);(121.02841,12.24);(121.02841,12.24);(121.02841,12.24);(121.02841,12.24);(121.02841,12.24);(123.04406,30.05);(123.04406,30.05);(123.04406,30.05);(123.04406,30.05);(123.04406,30.05);(123.04406,30.05);(123.04406,30.05);(123.04406,30.05);(123.04406,30.05);(123.04406,30.05);(127.03897,14.04);(127.03897,14.04);(135.04406,6.82);(135.04406,6.82);(135.04406,6.82);(135.04406,6.82);(137.02332,24.41);(137.02332,24.41);(137.02332,24.41);(137.02332,24.41);(139.03897,100.0);(139.03897,100.0);(139.03897,100.0);(139.03897,100.0);(139.03897,100.0);(139.03897,100.0);(139.03897,100.0);(139.03897,100.0);(139.03897,100.0);(141.05462,26.21);(141.05462,26.21);(141.05462,26.21);(141.05462,26.21);(141.05462,26.21);(141.05462,26.21);(141.05462,26.21);(141.05462,26.21);(147.04406,11.5);(147.04406,11.5);(149.02332,12.0);(149.02332,12.0);(149.02332,12.0);(149.02332,12.0);(149.02332,12.0);(151.03897,26.42);(151.03897,26.42);(151.03897,26.42);(151.03897,26.42);(151.03897,26.42);(151.03897,26.42);(151.03897,26.42);(151.03897,26.42);(151.03897,26.42);(151.03897,26.42);(153.05462,10.38);(153.05462,10.38);(153.05462,10.38);(153.05462,10.38);(153.05462,10.38);(153.05462,10.38);(153.05462,10.38);(153.05462,10.38);(153.05462,10.38);(153.05462,10.38);(163.03897,7.18);(163.03897,7.18);(163.03897,7.18);(163.03897,7.18);(165.05462,15.47);(165.05462,15.47);(165.05462,15.47);(165.05462,15.47);(165.05462,15.47);(165.05462,15.47);(167.03389,10.52);(167.03389,10.52);(167.03389,10.52);(167.03389,10.52);(169.04954,40.58);(169.04954,40.58);(169.04954,40.58);(169.04954,40.58);(169.04954,40.58);(245.08084,6.75);(245.08084,6.75);(245.08084,6.75);(245.08084,6.75);(245.08084,6.75);(245.08084,6.75);(245.08084,6.75);(245.08084,6.75);(245.08084,6.75);(263.0914,7.92);(263.0914,7.92);(263.0914,7.92);(263.0914,7.92);(263.0914,7.92);(263.0914,7.92);(263.0914,7.92);(263.0914,7.92);(263.0914,7.92);(263.0914,7.92);(263.0914,7.92);(263.0914,7.92);(263.0914,7.92);(263.0914,7.92);(263.0914,7.92);(263.0914,7.92);(263.0914,7.92);(263.0914,7.92);(263.0914,7.92);(263.0914,7.92);(273.07575,7.29);(273.07575,7.29);(273.07575,7.29);(273.07575,7.29);(273.07575,7.29);(273.07575,7.29);(273.07575,7.29);(273.07575,7.29);(273.07575,7.29);(273.07575,7.29);(273.07575,7.29);(273.07575,7.29);(273.07575,7.29);(273.07575,7.29);(273.07575,7.29);(273.07575,7.29);(273.07575,7.29);(273.07575,7.29);(273.07575,7.29);(273.07575,7.29);(291.08631,53.86);(291.08631,53.86);(291.08631,53.86);(291.08631,53.86);(291.08631,53.86);(291.08631,53.86);(291.08631,53.86);(291.08631,53.86);(291.08631,53.86);(291.08631,53.86);(291.08631,53.86);(291.08631,53.86);(291.08631,53.86);(291.08631,53.86);(291.08631,53.86);(291.08631,53.86);(291.08631,53.86)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(43.01784,15.41);(65.03858,39.24);(67.05423,18.25);(73.02841,21.72);(73.02841,21.72);(93.03349,31.74);(93.03349,31.74);(95.04914,39.87);(95.04914,39.87);(95.04914,39.87);(107.04914,21.8);(107.04914,21.8);(111.04406,14.15);(111.04406,14.15);(111.04406,14.15);(111.04406,14.15);(111.04406,14.15);(111.04406,14.15);(111.04406,14.15);(121.02841,19.55);(121.02841,19.55);(121.02841,19.55);(121.02841,19.55);(121.02841,19.55);(121.02841,19.55);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(125.05971,12.57);(125.05971,12.57);(125.05971,12.57);(125.05971,12.57);(125.05971,12.57);(125.05971,12.57);(125.05971,12.57);(125.05971,12.57);(125.05971,12.57);(135.04406,12.4);(135.04406,12.4);(135.04406,12.4);(135.04406,12.4);(137.02332,31.05);(137.02332,31.05);(137.02332,31.05);(137.02332,31.05);(139.03897,61.26);(139.03897,61.26);(139.03897,61.26);(139.03897,61.26);(139.03897,61.26);(139.03897,61.26);(139.03897,61.26);(139.03897,61.26);(139.03897,61.26);(141.05462,29.63);(141.05462,29.63);(141.05462,29.63);(141.05462,29.63);(141.05462,29.63);(141.05462,29.63);(141.05462,29.63);(141.05462,29.63);(151.03897,12.28);(151.03897,12.28);(151.03897,12.28);(151.03897,12.28);(151.03897,12.28);(151.03897,12.28);(151.03897,12.28);(151.03897,12.28);(151.03897,12.28);(151.03897,12.28);(163.03897,12.97);(163.03897,12.97);(163.03897,12.97);(163.03897,12.97);(165.01824,12.61);(165.01824,12.61);(165.05462,11.03);(165.05462,11.03);(165.05462,11.03);(165.05462,11.03);(165.05462,11.03);(165.05462,11.03);(167.03389,11.07);(167.03389,11.07);(167.03389,11.07);(167.03389,11.07);(169.04954,13.46);(169.04954,13.46);(169.04954,13.46);(169.04954,13.46);(169.04954,13.46);(205.04954,14.84);(205.04954,14.84);(211.03897,11.09);(213.05462,9.37);(219.06519,19.2);(219.06519,19.2);(219.06519,19.2);(219.06519,19.2);(219.06519,19.2);(245.04445,13.32);(245.04445,13.32);(245.04445,13.32);(245.04445,13.32);(245.04445,13.32);(245.04445,13.32);(247.0601,9.07);(247.0601,9.07);(247.0601,9.07);(247.0601,9.07);(247.0601,9.07);(247.0601,9.07);(247.0601,9.07);(247.0601,9.07);(249.07575,23.47);(249.07575,23.47);(249.07575,23.47);(249.07575,23.47);(249.07575,23.47);(249.07575,23.47);(249.07575,23.47);(249.07575,23.47);(263.0914,11.81);(263.0914,11.81);(263.0914,11.81);(263.0914,11.81);(263.0914,11.81);(263.0914,11.81);(263.0914,11.81);(263.0914,11.81);(263.0914,11.81);(263.0914,11.81);(263.0914,11.81);(263.0914,11.81);(263.0914,11.81);(263.0914,11.81);(263.0914,11.81);(263.0914,11.81);(263.0914,11.81);(263.0914,11.81);(263.0914,11.81);(263.0914,11.81);(273.07575,11.04);(273.07575,11.04);(273.07575,11.04);(273.07575,11.04);(273.07575,11.04);(273.07575,11.04);(273.07575,11.04);(273.07575,11.04);(273.07575,11.04);(273.07575,11.04);(273.07575,11.04);(273.07575,11.04);(273.07575,11.04);(273.07575,11.04);(273.07575,11.04);(273.07575,11.04);(273.07575,11.04);(273.07575,11.04);(273.07575,11.04);(273.07575,11.04)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food Phytochemical	Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
(+)-Epicatechin	(+)-Epicatechin	human	plasma	host metabolism	1h-3h	<20 nmol/L	Not Available	C₁₅H₁₄O₆	290.079038171	Detailed Intervention Studies	Publications
(+)-Epicatechin	(+)-Epicatechin-glucuronide	human	plasma	host metabolism	1h-3h	20-50 nmol/L	Not Available			Detailed Intervention Studies	Publications
(+)-Epicatechin	Methoxy-(+)-epicatechin-sulfate	human	plasma	host metabolism	1h-3h	0.5-2µmol/L	Not Available			Detailed Intervention Studies	Publications
(+)-Epicatechin	(+)-Epicatechin-sulfate	human	plasma	host metabolism	1h-3h	0.5-2µmol/L	Not Available			Detailed Intervention Studies	Publications
(+)-Epicatechin	3'-Methoxy-(+)-catechin	human	urine	host metabolism	Not Available	Not Available	<1%	C₁₆H₁₆O₆	304.094688235		Publications
(+)-Epicatechin	(+)-epicatechin-3′-glucuronide	human	plasma	host metabolism	1h-3h	<20 nmol/L	Not Available	C₂₁H₂₂O₁₂	466.111126148	Detailed Intervention Studies	Publications
(+)-Epicatechin	(+)-epicatechin-5-sulfate	human	plasma	host metabolism	1h-3h	200-500 nmol/L	Not Available	C₁₅H₁₄O₉S	370.035853205	Detailed Intervention Studies	Publications
(+)-Epicatechin	(+)-epicatechin-3′-sulfate	human	plasma	host metabolism	1h-3h	50-200 nmol/L	Not Available	C₁₅H₁₄O₉S	370.035853205	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for (+)-Epicatechin