PhytoHub: Showing entry for (-)-Epigallocatechin 3-O-gallate

(-)-Epigallocatechin 3-O-gallate

Identification

PhytoHub ID

PHUB000265

Name

(-)-Epigallocatechin 3-O-gallate

Systematic Name

(−)-Epigallocatechin-3-O-gallate

Synonyms

EGCG

CAS Number

Not Available

Average Mass

458.375

Monoisotopic Mass

458.0849114

Chemical Formula

C₂₂H₁₈O₁₁

IUPAC Name

(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

InChI Key

WMBWREPUVVBILR-WIYYLYMNSA-N

InChI Identifier

InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,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(O)=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 7.28e-02 g/l
LogS (ALOGPS): -3.80
LogP (ALOGPS): 2.38
Hydrogen Acceptors: 10
Hydrogen Donors: 8
Rotatable Bond Count: 4
Polar Surface Area: 197.36999999999998
Refractivity: 111.74529999999999
Polarizability: 42.62355309481916
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -5.423934990004845
pKa (strongest acidic): 7.992993558286566
Number of Rings: 4
Rule of Five: No
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

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(53.0388,0.001001);(55.054,0.001001);(59.086,0.002002);(67.0546,0.003003);(68.9967,0.01601602);(71.0702,0.004004);(79.0021,0.001001);(79.0173,0.004004);(79.998,0.001001);(80.0099,0.001001);(85.9872,0.001001);(93.0337,0.00600601);(93.9889,0.002002);(95.0495,0.004004);(96.9914,0.001001);(98.0116,0.001001);(98.0733,0.001001);(99.1035,0.001001);(100.0393,0.001001);(101.0234,0.001001);(102.0795,0.001001);(107.0724,0.001001);(108.0425,0.001001);(110.0312,0.001001);(110.0783,0.001001);(111.0077,0.00500501);(111.0433,0.01501502);(112.0472,0.003003);(113.0954,0.001001);(121.0281,0.00500501);(121.0385,0.002002);(123.0429,0.01201201);(124.9987,0.001001);(125.0265,0.001001);(127.0414,0.003003);(128.0439,0.002002);(133.0278,0.001001);(135.0407,0.003003);(137.0674,0.002002);(139.0387,1.0);(140.0423,0.08708709);(141.0338,0.001001);(141.0448,0.01201201);(141.0691,0.002002);(142.0485,0.001001);(143.036,0.002002);(143.1131,0.001001);(144.9629,0.001001);(145.0713,0.001001);(146.9795,0.003003);(151.0395,0.07507508);(152.0419,0.00800801);(153.0179,0.16516517);(153.9912,0.001001);(154.0209,0.00900901);(154.0764,0.001001);(156.0487,0.001001);(159.0403,0.002002);(160.0183,0.001001);(161.0607,0.001001);(162.0678,0.002002);(163.0389,0.09209209);(164.0434,0.00800801);(165.0419,0.001001);(167.03,0.001001);(169.0466,0.002002);(169.0657,0.001001);(170.1058,0.001001);(173.1291,0.001001);(176.0016,0.002002);(176.9755,0.001001);(177.0176,0.001001);(179.0341,0.02102102);(179.0696,0.00800801);(180.0377,0.001001);(181.0483,0.03703704);(182.0525,0.002002);(183.0457,0.001001);(185.0581,0.003003);(186.0398,0.001001);(187.0363,0.001001);(187.0747,0.002002);(188.045,0.003003);(190.1295,0.002002);(191.07,0.001001);(192.0178,0.001001);(195.0675,0.003003);(199.0373,0.003003);(201.0549,0.004004);(202.9994,0.001001);(203.0352,0.001001);(203.0447,0.002002);(204.9617,0.001001);(205.0494,0.02202202);(205.0753,0.001001);(207.0265,0.001001);(213.0535,0.003003);(215.0683,0.002002);(221.0389,0.002002);(221.0475,0.003003);(223.0441,0.001001);(223.0593,0.00500501);(227.0316,0.002002);(229.0486,0.001001);(231.033,0.002002);(231.0648,0.001001);(236.9514,0.001001);(238.9966,0.001001);(241.0484,0.00800801);(243.0624,0.002002);(244.9831,0.001001);(245.0383,0.001001);(247.0618,0.00500501);(248.0572,0.002002);(249.006,0.001001);(257.0454,0.003003);(258.0512,0.002002);(259.0607,0.003003);(259.1025,0.003003);(265.0723,0.001001);(269.036,0.001001);(271.0599,0.003003);(271.1194,0.002002);(272.0652,0.001001);(273.0486,0.001001);(276.9889,0.002002);(287.0543,0.01101101);(288.058,0.002002);(289.0701,0.02602603);(290.0733,0.003003);(305.0672,0.01201201);(306.063,0.001001);(331.0558,0.001001);(337.9659,0.001001)
LC-MS/MS	LC-ESI-QTOF	Negative	high	View Spectrum	(81.0342,0.01401401);(125.0249,0.16116116);(161.0253,0.03603604);(162.0338,0.01601602);(164.0135,0.01301301);(165.0202,0.01901902);(169.0154,1.0);(170.0184,0.04304304);(179.0343,0.01801802);(193.0178,0.01901902);(219.0657,0.03103103);(229.0207,0.01701702);(261.0769,0.01401401);(269.0472,0.01801802);(305.0677,0.02402402)
LC-MS/MS	LC-ESI-QTOF	Negative	medium	View Spectrum	(161.027,0.01401401);(167.0005,0.01901902);(169.0147,1.0);(170.0182,0.02302302);(171.0189,0.00500501);(179.0439,0.00500501);(193.0151,0.00700701);(194.024,0.00800801);(204.0409,0.00700701);(269.0481,0.01201201);(285.0422,0.00800801);(287.0563,0.02302302);(288.0597,0.00500501);(305.0668,0.07707708);(306.0715,0.00900901);(317.0344,0.00600601);(318.0324,0.00800801);(319.045,0.01201201);(331.0459,0.04404404);(332.045,0.00700701)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(58.0047,0.002002);(64.039,0.001001);(72.0411,0.001001);(73.0154,0.001001);(76.0758,0.001001);(79.0171,0.001001);(83.0607,0.001001);(84.1149,0.002002);(89.0445,0.003003);(90.0417,0.001001);(94.066,0.001001);(95.0498,0.001001);(96.0994,0.001001);(97.0082,0.001001);(97.0168,0.002002);(98.0313,0.001001);(99.1021,0.001001);(102.0786,0.001001);(103.998,0.001001);(106.0056,0.002002);(106.0835,0.001001);(107.9954,0.003003);(110.0567,0.001001);(115.1475,0.001001);(116.0111,0.002002);(116.0255,0.001001);(117.04,0.001001);(118.0262,0.001001);(120.0995,0.001001);(121.9988,0.001001);(122.1151,0.001001);(124.058,0.001001);(125.9675,0.002002);(127.0479,0.001001);(130.0136,0.001001);(130.0299,0.002002);(133.0642,0.001001);(133.1065,0.002002);(135.1139,0.002002);(136.0002,0.001001);(136.0874,0.001001);(136.9958,0.001001);(137.9921,0.001001);(139.0387,1.0);(140.042,0.09009009);(140.9975,0.002002);(141.0431,0.004004);(141.0769,0.002002);(142.0251,0.001001);(142.052,0.003003);(142.0747,0.001001);(143.1308,0.001001);(147.9955,0.001001);(148.1341,0.002002);(148.9732,0.003003);(149.0229,0.001001);(150.139,0.002002);(151.0384,0.2022022);(152.0421,0.02102102);(153.0178,0.11711712);(155.046,0.002002);(155.0764,0.002002);(159.0651,0.001001);(160.0442,0.001001);(163.0389,0.03303303);(164.0437,0.00500501);(167.035,0.001001);(172.011,0.001001);(173.0146,0.001001);(173.0376,0.001001);(173.0561,0.001001);(173.1169,0.001001);(175.0391,0.001001);(175.9961,0.001001);(177.0518,0.001001);(177.9785,0.001001);(177.9927,0.001001);(178.028,0.001001);(179.0341,0.00500501);(181.0494,0.07907908);(182.0526,0.01301301);(182.1083,0.002002);(183.0562,0.002002);(183.0899,0.001001);(183.1063,0.001001);(185.075,0.001001);(189.0234,0.001001);(189.0616,0.001001);(189.9823,0.002002);(190.0111,0.002002);(192.0041,0.002002);(192.1089,0.002002);(193.0049,0.002002);(194.1401,0.002002);(196.1347,0.003003);(197.0953,0.001001);(200.977,0.001001);(200.9886,0.002002);(201.1039,0.001001);(203.0848,0.001001);(205.0502,0.01801802);(205.9846,0.001001);(207.1215,0.001001);(208.0336,0.001001);(210.1122,0.001001);(211.9527,0.003003);(213.041,0.002002);(213.0556,0.003003);(216.0166,0.003003);(219.1052,0.003003);(221.1335,0.001001);(221.9944,0.001001);(224.0455,0.001001);(225.0113,0.002002);(225.0238,0.001001);(228.0374,0.001001);(229.0484,0.003003);(229.0874,0.001001);(230.1251,0.001001);(231.0641,0.002002);(232.0354,0.001001);(232.9887,0.002002);(236.0987,0.001001);(237.0577,0.003003);(238.0011,0.001001);(240.0584,0.002002);(244.9653,0.002002);(245.0464,0.001001);(245.1192,0.001001);(247.0616,0.002002);(248.1264,0.001001);(249.9769,0.001001);(253.0474,0.003003);(253.9975,0.002002);(254.106,0.001001);(256.9861,0.001001);(257.0506,0.001001);(258.1297,0.001001);(259.0608,0.00700701);(260.026,0.003003);(260.0616,0.001001);(261.0126,0.001001);(261.0426,0.001001);(261.0928,0.001001);(262.0038,0.002002);(262.0441,0.001001);(264.0624,0.001001);(265.0072,0.001001);(269.0446,0.001001);(271.0604,0.00800801);(272.0664,0.001001);(275.0582,0.001001);(276.9717,0.001001);(277.0732,0.002002);(277.1209,0.002002);(279.1144,0.001001);(279.9686,0.001001);(280.9755,0.001001);(283.9538,0.001001);(284.1199,0.001001);(285.1265,0.002002);(287.0543,0.03403403);(288.0649,0.00600601);(289.0709,0.82082082);(290.074,0.14114114);(291.0498,0.00700701);(291.0777,0.01301301);(291.1501,0.001001);(291.9799,0.001001);(292.0575,0.003003);(293.065,0.004004);(293.0847,0.002002);(294.0034,0.001001);(298.9757,0.003003);(303.0174,0.001001);(305.0655,0.13913914);(306.0684,0.01801802);(307.0816,0.08908909);(307.101,0.01001001);(308.0833,0.01201201);(309.0082,0.001001);(309.085,0.002002);(311.0121,0.001001);(321.0607,0.00800801);(322.0553,0.002002);(333.0597,0.01201201);(334.0645,0.002002);(370.0806,0.001001);(393.0691,0.002002);(432.9867,0.002002);(457.0883,0.001001);(459.0926,0.01201201)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(88.1254,0.001001);(91.1327,0.001001);(109.123,0.001001);(116.0499,0.001001);(124.9954,0.001001);(133.1232,0.001001);(135.1141,0.001001);(139.0386,0.13113113);(140.0427,0.00800801);(141.0447,0.001001);(151.0386,0.07607608);(152.0416,0.00600601);(153.0183,0.00500501);(153.0418,0.001001);(154.0734,0.001001);(157.0709,0.002002);(163.0397,0.002002);(167.0789,0.001001);(176.0592,0.001001);(177.0463,0.001001);(181.0505,0.002002);(187.0966,0.001001);(190.0738,0.001001);(204.9972,0.001001);(205.0478,0.001001);(206.1278,0.001001);(208.0645,0.001001);(215.0701,0.001001);(223.0488,0.001001);(224.1273,0.001001);(230.1183,0.001001);(238.059,0.001001);(248.095,0.001001);(249.0698,0.001001);(252.9987,0.001001);(261.1528,0.001001);(271.0609,0.002002);(272.0983,0.001001);(287.0553,0.01601602);(288.06,0.002002);(289.0704,0.74074074);(290.0741,0.1041041);(291.0164,0.001001);(291.0503,0.003003);(291.0756,0.01101101);(292.0773,0.001001);(305.0655,0.06606607);(306.0696,0.01201201);(307.0814,0.01501502);(308.0838,0.003003);(312.1279,0.001001);(332.0082,0.001001);(333.0606,0.03103103);(334.064,0.004004);(354.0232,0.001001);(360.9996,0.001001);(394.0576,0.001001);(400.0602,0.001001);(421.0373,0.001001);(439.0706,0.001001);(441.0867,0.001001);(455.0686,0.001001);(457.0765,0.00900901);(457.0999,0.001001);(458.0341,0.001001);(458.0822,0.002002);(459.0925,1.0);(461.0982,0.03903904);(462.0304,0.001001)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(166.9988,0.01301301);(169.0149,0.26826827);(170.019,0.02102102);(287.0563,0.02502503);(293.1025,0.01401401);(305.0676,0.01401401);(306.0733,0.01201201);(415.0643,0.01101101);(453.0481,0.02902903);(456.0611,0.03003003);(458.0755,1.0)
LC-MS/MS	LC-ESI-QTOF	Negative	medium	View Spectrum	(123.01,0.11511512);(124.0147,0.01401401);(125.0256,0.46246246);(126.0297,0.03103103);(137.0256,0.02902903);(138.0309,0.00500501);(139.0054,0.00800801);(139.0411,0.01201201);(161.0249,0.05805806);(162.0286,0.01301301);(165.0192,0.02102102);(166.9992,0.04904905);(167.0376,0.01901902);(168.0038,0.01001001);(168.9737,0.004004);(169.0158,1.0);(170.0189,0.06506507);(171.0182,0.00700701);(177.0202,0.02202202);(178.026,0.00700701);(179.0374,0.02102102);(193.014,0.03603604);(194.0181,0.00700701);(199.0399,0.00600601);(201.0578,0.00600601);(205.0166,0.01001001);(217.0547,0.00900901);(219.0667,0.01801802);(220.0719,0.00700701);(221.0456,0.01601602);(227.0356,0.01001001);(228.0408,0.00700701);(229.0197,0.00600601);(232.0357,0.00500501);(235.0646,0.004004);(241.0529,0.00700701);(243.034,0.01601602);(243.0701,0.00600601);(244.0392,0.01001001);(245.009,0.00700701);(245.0447,0.00800801);(246.0533,0.00600601);(255.0265,0.00500501);(257.0485,0.00600601);(259.0227,0.00500501);(260.0302,0.00500501);(261.0779,0.01801802);(262.0826,0.00700701);(269.0458,0.02102102);(270.0207,0.00500501);(270.0533,0.00500501);(271.0268,0.00800801);(272.0291,0.00700701);(273.0377,0.00500501);(275.0594,0.00800801);(285.0435,0.01201201);(286.0462,0.00700701);(287.0184,0.00600601);(287.0587,0.01401401);(288.0596,0.00500501);(289.0404,0.00700701);(299.0239,0.00700701);(305.0695,0.11311311);(306.0746,0.04104104);(307.0771,0.00600601);(311.0192,0.00500501);(313.0354,0.00500501);(316.0324,0.00500501);(317.0317,0.02002002);(318.035,0.00800801);(319.0482,0.00700701);(329.0291,0.01201201);(330.0444,0.004004);(331.0482,0.01001001);(332.0543,0.00600601)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(123.0103,0.00500501);(125.0252,0.02402402);(126.0281,0.002002);(137.0255,0.002002);(166.9999,0.04504505);(168.0053,0.00600601);(169.016,0.52352352);(170.0194,0.02902903);(171.0217,0.004004);(177.0171,0.002002);(229.015,0.004004);(241.0533,0.01201201);(242.0562,0.004004);(244.0331,0.003003);(269.0466,0.02502503);(270.0525,0.00700701);(273.0436,0.003003);(285.0441,0.01801802);(286.0456,0.01001001);(287.0277,0.003003);(287.0587,0.07707708);(288.063,0.02402402);(289.0397,0.004004);(289.0689,0.004004);(303.0533,0.02502503);(304.0616,0.01101101);(305.069,0.09009009);(306.0736,0.02602603);(316.0243,0.004004);(317.0337,0.03803804);(318.0349,0.01201201);(319.0465,0.00900901);(320.0548,0.003003);(329.0344,0.02802803);(330.0384,0.01701702);(331.0481,0.03203203);(332.0528,0.00700701);(383.0837,0.003003);(393.0597,0.002002);(410.0598,0.004004);(411.0748,0.00800801);(412.0857,0.003003);(454.0552,0.04804805);(455.0655,0.24124124);(455.1225,0.002002);(456.0707,0.13013013);(457.0834,1.0);(458.0877,0.43743744);(458.1635,0.003003);(459.0907,0.04704705);(460.0924,0.003003)
LC-MS/MS	LC-ESI-QTOF	Negative	high	View Spectrum	(107.0141,0.01301301);(109.0308,0.02102102);(121.0296,0.01501502);(123.0098,0.08208208);(124.017,0.04504505);(125.0256,1.0);(126.0288,0.07807808);(133.0294,0.00800801);(137.0239,0.05205205);(138.0319,0.01901902);(139.0418,0.03003003);(149.0258,0.01101101);(151.0399,0.00700701);(160.0517,0.00800801);(161.0246,0.04704705);(162.0327,0.01801802);(164.0146,0.01001001);(165.0189,0.02702703);(166.0258,0.01701702);(167.0354,0.03603604);(169.0154,0.32932933);(170.019,0.01801802);(171.0428,0.00600601);(175.0419,0.00700701);(177.0216,0.02502503);(177.0575,0.01101101);(178.0262,0.00700701);(186.0302,0.00700701);(193.0144,0.03003003);(199.0426,0.00900901);(201.0555,0.01001001);(203.0402,0.00800801);(204.0408,0.01101101);(215.035,0.00900901);(217.0523,0.00800801);(219.0655,0.01801802);(227.0343,0.01201201);(243.0311,0.01401401);(255.031,0.00700701);(257.0491,0.00800801);(271.0274,0.00600601)
LC-MS/MS	LC-ESI-QTOF	Negative	high	View Spectrum	(109.0304,0.01001001);(111.0454,0.00700701);(123.01,0.14514515);(124.0159,0.03103103);(125.0256,1.0);(126.0289,0.08308308);(133.0313,0.00700701);(137.0254,0.03903904);(138.0303,0.01401401);(139.0031,0.00900901);(139.0417,0.02102102);(149.0271,0.00800801);(161.0255,0.07507508);(162.0308,0.01001001);(164.0112,0.01401401);(165.0207,0.04104104);(166.028,0.00900901);(166.999,0.01901902);(167.0359,0.03303303);(168.04,0.01201201);(169.0156,0.82782783);(170.0183,0.05005005);(175.0439,0.01001001);(177.02,0.04004004);(177.056,0.01601602);(179.0356,0.02702703);(193.0163,0.02502503);(201.055,0.01301301);(203.0331,0.00900901);(217.0511,0.01301301);(219.07,0.03003003);(221.0445,0.01601602);(225.0574,0.01101101);(227.0369,0.01701702);(228.0409,0.01501502);(229.0202,0.01101101);(241.0517,0.00900901);(243.0314,0.01101101);(243.0625,0.00900901);(244.0368,0.01101101);(245.0447,0.00800801);(257.0444,0.01201201);(261.0809,0.01301301);(269.0487,0.00700701);(271.0258,0.01001001);(272.0328,0.01001001);(285.0408,0.00900901);(287.0598,0.01101101);(289.0303,0.00900901);(299.0233,0.00600601);(305.0697,0.01801802);(306.0733,0.00800801);(317.0295,0.00600601)
LC-MS/MS	LC-ESI-QTOF	Negative	medium	View Spectrum	(123.0097,0.03703704);(124.015,0.00500501);(125.0254,0.16716717);(126.0285,0.01201201);(137.0241,0.00800801);(139.0061,0.00500501);(161.0261,0.04204204);(165.0229,0.00500501);(166.9998,0.10810811);(168.0042,0.00900901);(169.0163,1.0);(169.0537,0.004004);(170.0198,0.06606607);(171.0212,0.003003);(177.0199,0.01201201);(193.0167,0.01201201);(205.0141,0.004004);(217.0553,0.00500501);(219.0688,0.004004);(227.0407,0.003003);(228.0427,0.00600601);(229.014,0.00900901);(229.052,0.003003);(241.0536,0.01101101);(243.0318,0.00600601);(243.0698,0.00500501);(244.0322,0.004004);(245.041,0.004004);(246.0182,0.003003);(255.0322,0.004004);(256.0411,0.003003);(257.0493,0.004004);(259.0637,0.00700701);(261.0434,0.003003);(261.0795,0.00600601);(269.0474,0.03403403);(270.0536,0.01101101);(273.0436,0.00800801);(275.0605,0.004004);(285.0427,0.01801802);(286.0486,0.00500501);(287.0211,0.004004);(287.0583,0.03803804);(288.0615,0.01601602);(289.0392,0.00900901);(303.0588,0.00900901);(304.0607,0.004004);(305.0692,0.2002002);(306.0739,0.05405405);(307.0774,0.00500501);(315.0189,0.004004);(316.0259,0.01001001);(317.0329,0.03603604);(318.0388,0.01001001);(319.0472,0.01101101);(320.0513,0.00600601);(329.0321,0.03503504);(329.065,0.003003);(330.0372,0.01301301);(331.0495,0.05305305);(332.057,0.01001001);(333.0574,0.004004);(366.0772,0.004004);(393.0595,0.003003);(410.0659,0.00600601);(411.0709,0.00500501);(426.0641,0.003003);(454.0557,0.00900901);(455.0638,0.01101101);(456.0666,0.00500501);(457.083,0.03703704);(458.0876,0.01401401)
LC-MS/MS	LC-ESI-QFT	Positive	high	View Spectrum	(111.0442,0.02302302);(123.0441,0.07007007);(125.0235,0.03303303);(139.0391,1.0);(143.0342,0.06806807);(151.0394,0.03403403);(153.0184,0.31631632);(163.0391,0.08508509);(177.055,0.01701702);(205.0498,0.01801802)
LC-MS/MS	LC-ESI-QFT	Negative	high	View Spectrum	(57.0346,0.02102102);(69.0346,0.01101101);(81.0345,0.01001001);(83.0139,0.00700701);(95.014,0.004004);(97.0294,0.01201201);(105.0344,0.00700701);(109.0295,0.01101101);(123.0088,0.01301301);(124.0166,0.00800801);(125.0244,1.0);(137.0244,0.03203203);(139.0401,0.01301301);(149.0246,0.00600601);(151.0404,0.00500501);(161.0244,0.07007007);(164.0116,0.00500501);(165.0195,0.02102102);(167.0352,0.02802803);(169.0142,0.66566567);(177.0556,0.01201201);(179.0348,0.01501502);(193.0141,0.03503504);(201.0553,0.00600601);(219.0661,0.01301301);(221.0454,0.00700701)
LC-MS/MS	LC-ESI-QFT	Positive	high	View Spectrum	(111.0441,0.00800801);(123.0441,0.03303303);(125.0235,0.00600601);(139.0391,1.0);(143.0339,0.02002002);(151.0391,0.08208208);(153.0184,0.39039039);(163.0391,0.1011011);(177.0548,0.01001001);(181.0497,0.02002002);(205.0499,0.04204204)
LC-MS/MS	LC-ESI-QFT	Negative	high	View Spectrum	(57.0345,0.05405405);(67.0189,0.00700701);(69.0346,0.03803804);(79.0189,0.003003);(81.0347,0.02102102);(83.014,0.01601602);(95.0139,0.01301301);(95.0503,0.004004);(97.0296,0.04304304);(105.0347,0.01901902);(107.0138,0.02002002);(109.0294,0.01801802);(121.0296,0.00600601);(123.0087,0.01001001);(124.0166,0.01001001);(125.0244,1.0);(133.0294,0.00500501);(137.0242,0.02702703);(139.0401,0.01601602);(149.0248,0.00500501);(149.0609,0.003003);(151.0397,0.00500501);(161.0244,0.02802803);(164.0115,0.00800801);(165.0194,0.01501502);(167.035,0.01201201);(169.0142,0.12712713);(177.0558,0.00900901);(179.0346,0.003003);(193.0145,0.01401401)
LC-MS/MS	LC-ESI-QFT	Negative	low	View Spectrum	(125.0244,0.03803804);(137.0243,0.00600601);(161.0243,0.01301301);(169.0143,1.0);(193.0142,0.00600601);(205.0142,0.002002);(269.0463,0.01201201);(287.0565,0.02302302);(305.0668,0.08708709);(331.0461,0.03003003)
LC-MS/MS	LC-ESI-QFT	Positive	low	View Spectrum	(139.039,1.0);(151.039,0.23423423);(153.0183,0.22122122);(163.0391,0.02102102);(181.0497,0.04504505);(205.0501,0.01401401)
LC-MS/MS	LC-ESI-QFT	Negative	medium	View Spectrum	(123.0086,0.00700701);(125.0244,0.24124124);(137.0243,0.01501502);(139.0401,0.00700701);(149.0245,0.002002);(161.0243,0.04004004);(165.0191,0.01101101);(167.035,0.00900901);(169.0143,1.0);(177.0554,0.002002);(179.0351,0.01501502);(193.014,0.02902903);(201.0565,0.002002);(205.0143,0.003003);(219.0661,0.01301301);(221.0458,0.004004);(269.0454,0.00500501);(287.0565,0.00500501);(305.0668,0.05905906);(331.0465,0.00500501)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(139.03893,0.39139139);(139.05058,0.02802803);(140.03906,0.03303303);(140.04517,0.06006006);(141.04007,0.03903904);(142.72743,0.02402402);(142.74454,0.02402402);(151.02956,0.04204204);(151.0408,0.12012012);(153.00749,0.02602603);(153.01283,0.06106106);(153.02208,0.13613614);(247.04796,0.03903904);(289.06378,0.34134134);(289.07803,0.58258258);(290.07761,0.17617618);(290.10043,0.02802803);(307.07028,0.03003003);(307.08582,0.08908909);(308.07465,0.04204204);(333.05063,0.03303303);(342.00375,0.02502503);(459.08261,0.38638639);(459.09641,1.0);(459.13168,0.02902903)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(77.03409,0.02702703);(81.02986,0.04404404);(81.03661,0.06406406);(107.01099,0.03603604);(108.01657,0.02802803);(111.04404,0.02702703);(120.01895,0.02202202);(120.566,0.02802803);(124.01239,0.05205205);(124.0407,0.04204204);(125.02279,1.0);(126.01871,0.03303303);(126.02422,0.0990991);(133.06079,0.02902903);(137.02156,0.02202202);(140.04251,0.03603604);(146.03165,0.02602603);(157.02841,0.02702703);(158.0336,0.02302302);(158.04277,0.04204204);(161.0237,0.02702703);(162.02827,0.02302302);(163.06519,0.04004004);(165.02315,0.03403403);(169.00491,0.05705706);(169.01128,0.17217217);(169.02028,0.06306306);(171.01479,0.02702703);(175.02867,0.02802803);(177.04909,0.02602603);(183.04614,0.04204204);(193.01772,0.02302302)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(79.01628,0.04204204);(107.01136,0.04604605);(109.02923,0.02702703);(121.02413,0.03003003);(123.01311,0.03703704);(124.01255,0.03403403);(125.02254,1.0);(126.02703,0.03303303);(131.01309,0.02102102);(137.02164,0.02302302);(147.04111,0.01801802);(149.01707,0.02102102);(162.028,0.02002002);(165.01915,0.05905906);(166.01921,0.02102102);(166.02701,0.05405405);(167.00243,0.02502503);(167.02382,0.01901902);(167.89763,0.01801802);(169.01288,0.04804805);(171.0448,0.02002002);(172.03271,0.04004004);(177.05138,0.04504505)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(54.45483,0.01001001);(95.00608,0.01101101);(107.0154,0.02302302);(111.59571,0.01101101);(123.00209,0.03603604);(123.04484,0.01001001);(124.21024,0.01301301);(125.0227,0.65265265);(126.02575,0.03303303);(137.02516,0.03003003);(139.03783,0.02502503);(149.02234,0.01101101);(157.064,0.01201201);(160.01497,0.01301301);(161.02405,0.03803804);(163.02895,0.01201201);(164.01685,0.01201201);(165.01767,0.08708709);(167.0258,0.04404404);(169.01149,1.0);(170.01308,0.03503504);(171.01527,0.03003003);(171.02293,0.00900901);(173.0593,0.00900901);(177.05974,0.02302302);(179.00107,0.01501502);(179.03203,0.01101101);(179.03828,0.01501502);(180.03706,0.01501502);(186.01495,0.01301301);(186.03276,0.01101101);(193.01553,0.06606607);(197.05843,0.02602603);(201.06247,0.01101101);(202.03531,0.01001001);(203.03421,0.00900901);(204.04196,0.02202202);(205.01128,0.01301301);(207.02298,0.00900901);(219.06958,0.02302302);(220.04208,0.01501502);(250.03569,0.01401401);(257.03995,0.01701702);(258.05219,0.01101101);(261.07086,0.00900901);(271.01248,0.01101101);(305.06097,0.01101101);(312.04517,0.01201201);(331.02954,0.01601602)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(139.02298,0.03603604);(139.04002,1.0);(140.0274,0.03603604);(140.04521,0.02502503);(151.0208,0.02802803);(151.02829,0.03403403);(151.03767,0.10710711);(151.04565,0.02602603);(152.041,0.02902903);(153.01619,0.06406406);(153.02142,0.05505506);(154.02313,0.04204204);(155.0199,0.04804805);(163.03569,0.02602603);(169.05869,0.02202202);(179.03653,0.03003003);(181.04932,0.0950951);(205.03951,0.02202202);(289.05832,0.02602603)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(121.02555,0.03603604);(139.03943,1.0);(140.04323,0.04104104);(141.04492,0.03103103);(151.02831,0.02802803);(151.03868,0.11611612);(152.89993,0.02102102);(153.00888,0.02102102);(153.01881,0.03503504);(154.02063,0.01901902);(163.03903,0.05405405);(178.05341,0.03303303);(179.07094,0.02602603);(181.04686,0.04504505);(205.05391,0.02502503);(247.05989,0.05605606);(289.06152,0.02002002)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(122.99862,0.04404404);(123.03979,0.02002002);(139.01929,0.04004004);(139.03915,1.0);(140.04042,0.03403403);(149.05946,0.03203203);(151.0343,0.03303303);(151.0426,0.07707708);(153.01472,0.04104104);(153.02911,0.07307307);(154.02263,0.02602603);(163.03409,0.02502503);(163.04092,0.03803804);(177.05334,0.01801802);(179.07616,0.02702703);(205.03644,0.01701702);(243.06128,0.02802803);(247.05508,0.02202202);(271.06091,0.04704705);(271.07346,0.03303303);(289.0531,0.01701702);(289.06729,0.1001001);(289.08093,0.02202202);(289.09866,0.02502503);(291.04883,0.03903904);(307.04886,0.07207207);(307.08261,0.07707708);(308.08047,0.04704705);(459.08734,0.05305305)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(121.02651,0.02602603);(137.05867,0.06506507);(138.74094,0.02202202);(139.02617,0.06906907);(139.03819,1.0);(139.67651,0.03203203);(140.04065,0.02202202);(151.0381,0.24724725);(153.00929,0.02602603);(153.01694,0.08108108);(179.06946,0.05005005);(195.05978,0.03303303);(205.048,0.03003003);(275.05042,0.03603604);(289.06146,0.16716717);(289.07574,0.16516517);(333.0654,0.03703704);(459.08023,0.05605606);(459.09848,0.05305305)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(139.02922,0.1021021);(139.03813,0.52452452);(142.85374,0.02802803);(151.04109,0.12312312);(152.0461,0.04204204);(289.02618,0.03003003);(289.06924,1.0);(290.05661,0.03503504);(290.07248,0.05905906);(291.08929,0.03503504);(301.07526,0.03803804);(307.07578,0.02802803);(308.07343,0.03103103);(456.81317,0.02402402);(459.07187,0.13713714);(459.09995,0.6016016)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(65.0371,0.07207207);(69.03311,0.16216216);(123.04432,0.15315315);(125.02237,0.11911912);(125.03043,0.15715716);(135.03795,0.17017017);(139.03557,1.0);(139.05113,0.2002002);(140.03908,0.14914915);(151.03342,0.11111111);(151.04517,0.26026026);(153.01663,0.11911912);(154.02451,0.18718719)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(65.03715,0.1011011);(95.04465,0.04804805);(111.03657,0.08808809);(113.01022,0.03803804);(125.02855,0.03803804);(131.04541,0.07307307);(139.03879,1.0);(140.03944,0.04204204);(140.05768,0.04604605);(151.05061,0.11111111);(153.0047,0.04404404);(153.01572,0.0960961);(159.03812,0.07107107);(163.04474,0.11711712);(205.05771,0.06706707)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(65.03905,0.03703704);(95.05064,0.02502503);(111.04257,0.05105105);(139.03851,1.0);(140.04181,0.0980981);(140.9593,0.03903904);(151.0377,0.05105105);(151.04462,0.0960961);(151.07286,0.02502503);(152.04208,0.03703704);(153.01338,0.12312312);(153.02226,0.26626627);(163.01962,0.02402402);(163.03366,0.05505506);(164.03966,0.04404404);(181.04976,0.04404404);(204.93399,0.03603604);(205.04683,0.03103103)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(111.01978,0.02302302);(122.03479,0.02402402);(123.04927,0.06706707);(139.01062,0.01901902);(139.03873,1.0);(140.04092,0.05805806);(140.0472,0.09009009);(140.05489,0.04604605);(141.04601,0.01901902);(151.01842,0.02402402);(151.03885,0.14314314);(153.00664,0.03803804);(153.01549,0.13613614);(163.00601,0.03603604);(163.02164,0.02002002);(163.03925,0.02902903);(181.03444,0.02002002);(197.05251,0.02802803);(259.06653,0.01801802);(275.06534,0.02102102);(289.04895,0.05405405);(289.06827,0.26626627);(289.08197,0.06406406);(290.06088,0.02602603);(290.07291,0.04004004);(307.09354,0.03103103);(459.08542,0.1011011);(459.10181,0.13713714)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(111.01978,0.02302302);(122.03479,0.02402402);(123.04927,0.06706707);(139.01062,0.01901902);(139.03873,1.0);(140.04092,0.05805806);(140.0472,0.09009009);(140.05489,0.04604605);(141.04601,0.01901902);(151.01842,0.02402402);(151.03885,0.14314314);(153.00664,0.03803804);(153.01549,0.13613614);(163.00601,0.03603604);(163.02164,0.02002002);(163.03925,0.02902903);(181.03444,0.02002002);(197.05251,0.02802803);(259.06653,0.01701702);(275.06534,0.02102102);(289.04895,0.05305305);(289.06827,0.26526527);(289.08197,0.06406406);(290.06088,0.02602603);(290.07291,0.04004004);(307.09354,0.03103103);(459.08542,0.1011011);(459.10181,0.13713714)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(139.03725,0.97197197);(140.59235,0.02502503);(141.04869,0.03903904);(151.04146,0.20720721);(152.04065,0.04304304);(153.01659,0.06906907);(154.01883,0.03503504);(271.05508,0.04504505);(289.03937,0.03103103);(289.06842,0.56656657);(290.07199,0.10910911);(290.08395,0.05005005);(291.04767,0.02902903);(291.06241,0.02802803);(307.06961,0.04504505);(307.08939,0.02402402);(308.0835,0.02402402);(315.05228,0.02802803);(334.06592,0.06006006);(421.01172,0.03403403);(459.08304,1.0);(459.10898,0.12512513)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(79.02103,0.00700701);(95.01726,0.00700701);(123.04212,0.00600601);(124.01689,0.00700701);(125.0229,0.16216216);(125.03862,0.00600601);(126.02401,0.01801802);(133.03131,0.00600601);(136.01474,0.00600601);(137.02498,0.00900901);(139.03365,0.00600601);(149.01711,0.00700701);(149.05978,0.01301301);(161.01967,0.02702703);(161.02742,0.01901902);(162.02147,0.00600601);(165.01743,0.01301301);(166.9967,0.02402402);(167.03355,0.00900901);(169.01358,1.0);(169.06769,0.00500501);(170.01175,0.06006006);(170.03128,0.01701702);(171.01649,0.02002002);(175.03526,0.00900901);(177.04408,0.00600601);(178.01799,0.01201201);(179.03342,0.00600601);(185.03169,0.00900901);(193.01128,0.01901902);(194.02225,0.00500501);(201.04622,0.00700701);(219.06567,0.01701702);(230.0244,0.00600601);(243.06583,0.00600601);(245.03786,0.00900901);(247.05988,0.00700701);(269.04651,0.00700701);(275.05371,0.00500501);(287.05392,0.02402402);(288.06232,0.00600601);(305.06241,0.05205205);(305.08722,0.00500501);(306.06104,0.01401401);(306.07538,0.00600601);(318.04855,0.00600601);(331.04224,0.02102102);(456.07324,0.00600601);(457.07437,0.06306306);(457.09222,0.03503504)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(69.03021,0.01101101);(79.01719,0.01201201);(81.03283,0.01701702);(105.03619,0.02002002);(107.00881,0.00800801);(120.33335,0.01901902);(123.00854,0.00800801);(124.97427,0.01001001);(125.02303,0.58658659);(126.02489,0.06306306);(127.02934,0.00800801);(137.0238,0.04504505);(138.02626,0.01201201);(139.03378,0.00800801);(149.02187,0.00900901);(158.03862,0.00800801);(161.02171,0.08308308);(161.03722,0.00800801);(161.05417,0.01401401);(162.02641,0.00900901);(163.03026,0.01301301);(165.01665,0.02302302);(166.01993,0.01401401);(167.02736,0.05905906);(167.03864,0.05105105);(168.00162,0.00800801);(169.01328,1.0);(170.01773,0.0960961);(171.0183,0.01001001);(172.024,0.00800801);(177.02145,0.00800801);(177.0463,0.00800801);(177.05434,0.01001001);(178.05319,0.00900901);(179.0302,0.02802803);(180.03702,0.00900901);(181.01201,0.00800801);(187.0414,0.00800801);(188.0049,0.00800801);(190.02295,0.00900901);(191.06902,0.00800801);(193.01125,0.03903904);(194.02188,0.00800801);(197.07237,0.00800801);(201.08308,0.00800801);(203.03293,0.01101101);(205.01541,0.01201201);(219.06532,0.01401401);(221.04309,0.02502503);(225.06161,0.01301301);(227.03758,0.00800801);(229.004,0.00900901);(233.04491,0.00900901);(243.0338,0.00900901);(245.04236,0.01301301);(257.04425,0.01101101);(271.02371,0.00800801);(305.06744,0.02702703)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(81.03293,0.00800801);(83.00848,0.01001001);(121.02192,0.00800801);(123.00514,0.02002002);(124.01392,0.03203203);(124.02322,0.00700701);(124.05037,0.01001001);(125.00964,0.00800801);(125.02284,0.51551552);(126.02745,0.03703704);(127.02362,0.01301301);(133.06369,0.01101101);(137.02307,0.02902903);(149.02301,0.02502503);(152.04549,0.01301301);(161.02437,0.02002002);(162.02837,0.01001001);(165.0181,0.00800801);(166.06425,0.01001001);(167.03181,0.02602603);(167.03967,0.02702703);(169.01242,1.0);(169.04173,0.00800801);(170.01579,0.06406406);(171.02272,0.00700701);(177.05339,0.01501502);(181.05098,0.00900901);(192.99979,0.00600601);(193.01062,0.03603604);(193.0271,0.00700701);(194.01457,0.01301301);(201.05527,0.01001001);(205.00412,0.01201201);(206.01695,0.00900901);(219.06383,0.01301301);(221.04933,0.01401401);(225.05305,0.00700701);(229.04327,0.01201201);(237.0838,0.01001001);(245.04082,0.00900901);(245.07011,0.01301301);(246.04253,0.00800801);(269.04016,0.01001001);(275.04657,0.00800801)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(54.4143,0.00600601);(58.31557,0.00600601);(105.47803,0.00900901);(125.01808,0.00900901);(130.17239,0.00900901);(161.01709,0.00500501);(161.02676,0.01301301);(166.99884,0.02702703);(169.01266,1.0);(170.01534,0.1021021);(171.0159,0.01701702);(193.00798,0.02502503);(219.06781,0.00700701);(224.52516,0.00600601);(225.01277,0.00600601);(227.05392,0.00700701);(228.29391,0.00600601);(269.03632,0.00700701);(275.0535,0.00600601);(286.04678,0.00600601);(287.04425,0.00700701);(287.0582,0.02202202);(287.06635,0.01301301);(287.08206,0.00500501);(288.06015,0.01201201);(291.05206,0.00500501);(299.01144,0.00600601);(305.04929,0.01001001);(305.06851,0.14314314);(306.07477,0.00600601);(319.03958,0.01201201);(331.04572,0.0970971);(332.0358,0.00600601);(332.05606,0.00600601);(456.05612,0.00600601);(456.07117,0.00500501);(457.07248,0.36636637);(457.12329,0.00600601)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(87.7373,0.00500501);(105.02859,0.01001001);(123.00927,0.00500501);(124.01113,0.02302302);(125.02383,0.19419419);(126.02407,0.01601602);(126.03088,0.00600601);(137.02097,0.01901902);(139.03687,0.00700701);(149.02718,0.00500501);(151.03943,0.00700701);(154.992,0.00800801);(161.01508,0.00700701);(161.02574,0.03003003);(163.07863,0.00800801);(165.01692,0.02202202);(166.99716,0.01901902);(168.0092,0.00500501);(169.01219,1.0);(170.01622,0.03603604);(170.06184,0.00700701);(171.02307,0.00700701);(175.03865,0.01301301);(179.02994,0.01501502);(179.03708,0.01301301);(192.99944,0.00500501);(193.00946,0.01101101);(201.04346,0.00500501);(201.05603,0.00500501);(217.05711,0.00600601);(220.06511,0.00600601);(221.04802,0.01201201);(225.05566,0.00800801);(226.06285,0.00600601);(231.08899,0.00800801);(233.08275,0.00700701);(238.50217,0.00500501);(241.03993,0.00800801);(243.04495,0.00500501);(246.00635,0.00900901);(260.06537,0.00800801);(261.07748,0.00800801);(287.05585,0.01701702);(288.29562,0.00500501);(289.07101,0.01001001);(299.01816,0.00600601);(304.04962,0.00500501);(305.065,0.0950951);(305.08527,0.00700701);(306.06821,0.00700701);(313.04773,0.00800801);(317.02756,0.00700701);(319.0463,0.00500501);(320.05551,0.00800801);(331.04016,0.00600601);(333.0499,0.00700701);(457.06528,0.04704705);(457.08463,0.02902903)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(79.02103,0.00700701);(95.01726,0.00700701);(123.04212,0.00600601);(124.01689,0.00700701);(125.0229,0.16216216);(125.03862,0.00600601);(126.02401,0.01801802);(133.03131,0.00600601);(136.01474,0.00600601);(137.02498,0.00900901);(139.03365,0.00600601);(149.01711,0.00700701);(149.05978,0.01301301);(161.01967,0.02702703);(161.02742,0.01901902);(162.02147,0.00600601);(165.01743,0.01301301);(166.9967,0.02402402);(167.03355,0.00900901);(169.01358,1.0);(170.01175,0.06006006);(170.03128,0.01701702);(171.01649,0.02002002);(175.03526,0.00900901);(177.04408,0.00600601);(178.01799,0.01201201);(179.03342,0.00600601);(185.03169,0.00900901);(193.01128,0.01901902);(201.04622,0.00700701);(219.06567,0.01701702);(230.0244,0.00600601);(243.06583,0.00600601);(245.03786,0.00900901);(247.05988,0.00700701);(269.04651,0.00700701);(275.05371,0.00500501);(287.05392,0.02402402);(288.06232,0.00600601);(305.06241,0.05205205);(305.08722,0.00500501);(306.06104,0.01401401);(306.07538,0.00600601);(318.04855,0.00600601);(331.04224,0.02102102);(456.07324,0.00600601);(457.07437,0.06306306);(457.09222,0.03503504)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(97.03332,0.01001001);(123.00488,0.01401401);(124.01285,0.01001001);(125.02239,0.18818819);(126.33183,0.00900901);(129.1702,0.00700701);(133.0598,0.00600601);(137.02008,0.01401401);(161.01949,0.01001001);(161.02594,0.00900901);(165.01038,0.01001001);(166.9872,0.00600601);(167.04016,0.00500501);(167.99442,0.01501502);(169.01265,1.0);(170.01588,0.06906907);(171.01581,0.01601602);(178.99707,0.00600601);(179.03738,0.00700701);(188.0493,0.00700701);(193.00412,0.01401401);(193.01382,0.03003003);(219.07184,0.00500501);(242.45108,0.00500501);(243.05182,0.00500501);(243.07828,0.00600601);(261.07361,0.00800801);(268.02957,0.00600601);(269.04645,0.01201201);(270.05832,0.00900901);(275.0509,0.00600601);(287.05106,0.01101101);(305.03055,0.00500501);(305.06656,0.03803804);(306.06924,0.03003003);(317.02335,0.00500501);(330.04568,0.00500501);(331.04092,0.03203203);(457.08066,0.06506507)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(127.02277,0.00900901);(137.02815,0.00800801);(161.02705,0.01501502);(166.99519,0.04504505);(169.01297,1.0);(170.01659,0.07107107);(172.01268,0.00600601);(172.02361,0.00600601);(178.02621,0.00500501);(241.04865,0.01301301);(269.04449,0.00500501);(271.04471,0.00500501);(285.02722,0.00500501);(285.03705,0.00600601);(287.05765,0.04904905);(288.04639,0.00600601);(288.06259,0.00700701);(304.04312,0.00700701);(305.04913,0.01601602);(305.0672,0.14414414);(306.06757,0.01201201);(306.07773,0.00700701);(317.03363,0.01201201);(331.03906,0.03403403);(331.05173,0.03703704);(332.05649,0.01201201);(369.05927,0.00600601);(437.04837,0.00700701);(439.08472,0.00600601);(456.05066,0.00900901);(457.07544,0.3983984)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(77.03731,0.03203203);(79.01723,0.02202202);(79.02301,0.03503504);(81.03353,0.05305305);(83.01207,0.04404404);(89.03683,0.03203203);(95.0126,0.02102102);(95.04796,0.02502503);(97.02995,0.02402402);(98.08167,0.03703704);(107.01208,0.1031031);(109.02968,0.07107107);(111.04086,0.03503504);(121.0294,0.04704705);(121.0418,0.02702703);(123.0058,0.05705706);(124.00301,0.04104104);(124.01137,0.02802803);(124.01749,0.05905906);(125.02148,1.0);(126.02628,0.05905906);(127.02199,0.03803804);(133.02759,0.02502503);(137.03038,0.02102102);(138.02553,0.05505506);(139.03404,0.05205205);(143.05888,0.02802803);(144.05489,0.02502503);(147.08559,0.02502503);(149.01993,0.02702703);(151.00154,0.03403403);(154.0143,0.02402402);(155.04555,0.05905906);(161.01852,0.05805806);(161.05663,0.02902903);(167.03429,0.02202202);(169.01518,0.19119119);(170.00883,0.02502503);(174.02762,0.04704705);(175.03287,0.06706707);(198.05865,0.03803804);(228.0416,0.02602603);(244.03192,0.02602603)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(125.02298,0.02202202);(137.02457,0.00600601);(161.02763,0.00600601);(167.03667,0.00600601);(169.0132,1.0);(170.01274,0.02702703);(170.02086,0.02402402);(171.01794,0.01201201);(179.03084,0.01201201);(193.01245,0.04004004);(194.01633,0.00700701);(269.04343,0.01001001);(287.05429,0.01801802);(288.06018,0.01201201);(305.05267,0.01601602);(305.06528,0.07007007);(305.07965,0.02602603);(306.0658,0.02802803);(319.05112,0.02002002);(329.03604,0.01101101);(331.04269,0.06306306);(456.06573,0.01001001);(457.07941,0.37837838)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(69.03738,0.05305305);(77.03838,0.03303303);(93.0347,0.04904905);(121.01594,0.04404404);(125.01844,0.03703704);(125.0247,0.1041041);(133.03098,0.04904905);(139.03896,1.0);(140.02412,0.04004004);(140.04318,0.05805806);(153.01108,0.04804805);(153.0213,0.04004004);(154.02675,0.08108108);(164.0376,0.06506507);(171.0406,0.05805806);(177.05688,0.08108108);(192.0643,0.03903904)
LC-MS/MS	LC-ESI-UNKNOWN	Negative	low	View Spectrum	(125.025,0.024);(167.0,0.045);(169.016,0.524);(170.019,0.029);(241.053,0.012);(269.047,0.025);(285.044,0.018);(286.046,0.01);(287.059,0.077);(288.063,0.024);(303.053,0.025);(304.062,0.011);(305.069,0.09);(306.074,0.026);(317.034,0.038);(318.035,0.012);(329.034,0.028);(330.038,0.017);(331.048,0.032);(454.055,0.048);(455.066,0.241);(456.071,0.13);(457.083,1.0);(458.088,0.437);(459.091,0.047)
LC-MS/MS	LC-ESI-UNKNOWN	Negative	high	View Spectrum	(109.03,0.01);(123.01,0.145);(124.016,0.031);(125.026,1.0);(126.029,0.083);(137.025,0.039);(138.03,0.014);(139.042,0.021);(161.026,0.075);(162.031,0.01);(164.011,0.014);(165.021,0.041);(166.999,0.019);(167.036,0.033);(168.04,0.012);(169.016,0.828);(170.018,0.05);(175.044,0.01);(177.02,0.04);(177.056,0.016);(179.036,0.027);(193.016,0.025);(201.055,0.013);(217.051,0.013);(219.07,0.03);(221.044,0.016);(225.057,0.011);(227.037,0.017);(228.041,0.015);(229.02,0.011);(243.031,0.011);(244.037,0.011);(257.044,0.012);(261.081,0.013);(271.026,0.01);(272.033,0.01);(287.06,0.011);(305.07,0.018)
LC-MS/MS	LC-ESI-UNKNOWN	Negative	medium	View Spectrum	(123.01,0.037);(125.025,0.167);(126.028,0.012);(161.026,0.042);(167.0,0.108);(169.016,1.0);(170.02,0.066);(177.02,0.012);(193.017,0.012);(241.054,0.011);(269.047,0.034);(270.054,0.011);(285.043,0.018);(287.058,0.038);(288.062,0.016);(305.069,0.2);(306.074,0.054);(316.026,0.01);(317.033,0.036);(318.039,0.01);(319.047,0.011);(329.032,0.035);(330.037,0.013);(331.05,0.053);(332.057,0.01);(455.064,0.011);(457.083,0.037);(458.088,0.014)
LC-MS/MS	LC-ESI-UNKNOWN	Negative	high	View Spectrum	(107.014,0.013);(109.031,0.021);(121.03,0.015);(123.01,0.082);(124.017,0.045);(125.026,1.0);(126.029,0.078);(137.024,0.052);(138.032,0.019);(139.042,0.03);(149.026,0.011);(161.025,0.047);(162.033,0.018);(164.015,0.01);(165.019,0.027);(166.026,0.017);(167.035,0.036);(169.015,0.329);(170.019,0.018);(177.022,0.025);(177.058,0.011);(193.014,0.03);(201.056,0.01);(204.041,0.011);(219.066,0.018);(227.034,0.012);(243.031,0.014)
LC-MS/MS	LC-ESI-UNKNOWN	Negative	medium	View Spectrum	(123.01,0.115);(124.015,0.014);(125.026,0.462);(126.03,0.031);(137.026,0.029);(139.041,0.012);(161.025,0.058);(162.029,0.013);(165.019,0.021);(166.999,0.049);(167.038,0.019);(168.004,0.01);(169.016,1.0);(170.019,0.065);(177.02,0.022);(179.037,0.021);(193.014,0.036);(205.017,0.01);(219.067,0.018);(221.046,0.016);(227.036,0.01);(243.034,0.016);(244.039,0.01);(261.078,0.018);(269.046,0.021);(285.044,0.012);(287.059,0.014);(305.07,0.113);(306.075,0.041);(317.032,0.02);(329.029,0.012);(331.048,0.01)
LC-MS/MS	LC-ESI-Q	Positive	low	View Spectrum	(139.039,1.0);(151.039,0.235);(153.018,0.222);(163.039,0.021);(181.05,0.045);(205.05,0.014)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(123.044,0.034);(139.039,1.0);(143.034,0.02);(151.039,0.082);(153.018,0.391);(163.039,0.102);(177.055,0.011);(181.05,0.02);(205.05,0.042)
LC-MS/MS	LC-ESI-Q	Negative	low	View Spectrum	(125.024,0.038);(161.024,0.013);(169.014,1.0);(269.046,0.012);(287.056,0.023);(305.067,0.088);(331.046,0.03)
LC-MS/MS	LC-ESI-Q	Negative	medium	View Spectrum	(125.024,0.242);(137.024,0.015);(161.024,0.041);(165.019,0.012);(169.014,1.0);(179.035,0.015);(193.014,0.029);(219.066,0.013);(305.067,0.059)
LC-MS/MS	LC-ESI-Q	Negative	high	View Spectrum	(57.035,0.022);(69.035,0.011);(81.034,0.01);(97.029,0.012);(109.03,0.011);(123.009,0.013);(125.024,1.0);(137.024,0.032);(139.04,0.013);(161.024,0.071);(165.02,0.021);(167.035,0.028);(169.014,0.666);(177.056,0.013);(179.035,0.015);(193.014,0.036);(219.066,0.013)
LC-MS/MS	LC-ESI-Q	Negative	high	View Spectrum	(57.034,0.055);(69.035,0.039);(81.035,0.022);(83.014,0.016);(95.014,0.014);(97.03,0.043);(105.035,0.02);(107.014,0.02);(109.029,0.019);(123.009,0.01);(124.017,0.01);(125.024,1.0);(137.024,0.028);(139.04,0.016);(161.024,0.029);(165.019,0.015);(167.035,0.012);(169.014,0.127);(193.014,0.015)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(111.044,0.023);(123.044,0.071);(125.024,0.033);(139.039,1.0);(143.034,0.069);(151.039,0.034);(153.018,0.317);(163.039,0.086);(177.055,0.017);(205.05,0.019)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(125.023,0.162);(126.024,0.018);(149.06,0.013);(161.02,0.027);(161.027,0.019);(165.017,0.013);(166.997,0.024);(169.014,1.0);(170.012,0.06);(170.031,0.017);(171.016,0.02);(178.018,0.012);(193.011,0.019);(219.066,0.017);(287.054,0.024);(305.062,0.052);(306.061,0.014);(331.042,0.021);(457.074,0.063);(457.092,0.035)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(111.02,0.023);(122.035,0.024);(123.049,0.067);(139.011,0.019);(139.039,1.0);(140.041,0.058);(140.047,0.09);(140.055,0.046);(141.046,0.019);(151.018,0.024);(151.039,0.143);(153.007,0.038);(153.015,0.136);(163.006,0.036);(163.022,0.02);(163.039,0.029);(181.034,0.02);(197.053,0.028);(259.067,0.018);(275.065,0.021);(289.049,0.054);(289.068,0.266);(289.082,0.064);(290.061,0.026);(290.073,0.04);(307.094,0.031);(459.085,0.101);(459.102,0.137)
LC-MS/MS	LC-ESI-QFT	Negative	medium	View Spectrum	(50.059946,0.0005385);(50.778616,0.00007704);(51.022799,0.00007966);(51.455888,0.00008405);(51.996639,0.00005523);(52.277985,0.00005958);(52.355553,0.00005971);(52.871912,0.00007234);(52.969418,0.00008169);(53.350753,0.00006058);(53.636395,0.00007482);(53.844653,0.00007449);(54.215218,0.00006381);(54.237574,0.00005728);(54.596833,0.00006473);(54.691217,0.00006241);(55.393184,0.0000625);(57.033223,0.00338212);(57.361403,0.00005687);(57.641865,0.00005718);(57.648462,0.00005163);(58.007329,0.00005638);(58.03991,0.00005663);(58.24046,0.00005915);(60.258348,0.00014922);(60.655683,0.00005853);(61.050456,0.00005773);(61.124007,0.00005975);(62.147246,0.00007095);(62.926094,0.0000801);(63.48282,0.00005542);(63.644995,0.00005778);(64.173009,0.00007053);(66.009183,0.00005851);(66.168439,0.0000785);(66.734236,0.00004966);(67.017623,0.00014713);(67.4013,0.00007822);(67.647148,0.00006756);(67.652548,0.00007535);(67.87945,0.00005667);(68.944499,0.00006496);(69.033289,0.00025392);(69.53621,0.00006234);(70.090585,0.00005945);(70.210732,0.00006526);(70.633599,0.0000655);(71.084827,0.00005781);(71.238935,0.00006121);(72.562368,0.00007495);(72.858559,0.00006714);(72.991914,0.00007492);(73.012615,0.00009215);(74.893855,0.00006021);(75.467857,0.00007069);(75.624404,0.00006521);(76.731337,0.00006385);(77.85277,0.00007568);(77.95049,0.00007401);(78.25552,0.00006914);(79.49241,0.00005915);(79.681124,0.000073);(80.21459,0.00007209);(80.527134,0.00005803);(80.924701,0.00006478);(81.033177,0.00100664);(83.012467,0.00034912);(83.114242,0.00005959);(83.768641,0.0000781);(83.825769,0.00006568);(83.973582,0.00008113);(86.113958,0.00008261);(86.278546,0.00006458);(86.427579,0.00006383);(86.482842,0.00006814);(86.525369,0.00006737);(87.925986,0.00008038);(88.223798,0.00006982);(88.318205,0.0000755);(88.537789,0.000056);(93.673029,0.00008881);(94.667577,0.00007165);(95.012583,0.00109307);(95.039218,0.00005726);(95.527632,0.00006593);(96.343689,0.00006844);(96.995467,0.00006434);(97.028222,0.00089283);(97.175772,0.00007497);(97.191752,0.00006092);(98.394295,0.0000759);(99.455496,0.00006607);(100.3184,0.00006817);(101.306934,0.00010063);(102.490308,0.00005216);(103.160854,0.00006519);(103.821667,0.00006859);(104.728164,0.00007096);(105.033328,0.00015389);(105.289941,0.00008788);(106.32838,0.00008268);(108.122368,0.00006379);(109.02838,0.00027643);(110.079505,0.00006862);(110.483255,0.00007296);(111.007505,0.00022559);(111.043933,0.00041464);(111.345632,0.0000655);(113.896417,0.00007029);(115.439132,0.00006366);(116.77572,0.00006198);(119.485403,0.00009066);(120.387852,0.00008321);(121.177639,0.00007394);(121.232103,0.00005453);(121.525929,0.00008163);(123.007659,0.0118751);(124.010835,0.000282);(124.015435,0.00242734);(124.083493,0.00008133);(124.502947,0.00008094);(125.023277,0.35084401);(125.310939,0.00006692);(126.026558,0.0191688);(126.523186,0.00008126);(127.027593,0.00016751);(127.46525,0.00007048);(127.969099,0.00006891);(128.831946,0.00007526);(128.97358,0.00006503);(131.083682,0.00005851);(131.462267,0.0000737);(131.614772,0.00008607);(132.563408,0.00008089);(133.112476,0.00006592);(134.631759,0.00006311);(135.959994,0.00006984);(137.023317,0.01678895);(137.090471,0.00005817);(138.031272,0.00114693);(139.002669,0.00168672);(139.039029,0.00892666);(140.010301,0.00023031);(140.042085,0.00007636);(141.018199,0.00079829);(142.593799,0.00006402);(142.729315,0.00007617);(145.826658,0.00008251);(147.267645,0.00006064);(149.023294,0.00100645);(151.002942,0.00007077);(151.039089,0.00071877);(151.373468,0.0000533);(155.413941,0.00006771);(157.70766,0.00006515);(159.054077,0.00009919);(160.176629,0.00007264);(161.023488,0.04924053);(162.026846,0.00395348);(164.010698,0.00060997);(165.018377,0.01747785);(166.026485,0.00032135);(166.99773,0.0053878);(167.034069,0.01569096);(168.005691,0.00798759);(168.037214,0.00042128);(169.013338,1.0);(169.617112,0.00008656);(170.016749,0.06678682);(171.017816,0.00505063);(175.039132,0.00008014);(177.018324,0.00124772);(177.054903,0.00356296);(178.99814,0.00007547);(179.034169,0.01786626);(180.037794,0.00041429);(181.050558,0.00009122);(182.143742,0.00005751);(184.596915,0.00005593);(184.813552,0.00006726);(191.070664,0.00064607);(193.013525,0.02507183);(194.017208,0.00121268);(195.660882,0.00005563);(197.059636,0.00008882);(198.16082,0.00006694);(201.055042,0.00331774);(202.060988,0.00011535);(203.034529,0.00131572);(203.27109,0.00006615);(204.042256,0.00106047);(205.013672,0.00355523);(208.681337,0.00004992);(211.61076,0.00005311);(212.008334,0.00006197);(212.915455,0.00007325);(213.551906,0.00257558);(213.563091,0.00191318);(216.681072,0.00006844);(219.06593,0.01302255);(220.069224,0.00086696);(221.045227,0.00687873);(221.257735,0.00006048);(224.321337,0.00005358);(225.055418,0.00143146);(227.034479,0.00185618);(229.013973,0.00059073);(234.329173,0.00006952);(236.561117,0.00008381);(237.078164,0.00009588);(238.758616,0.00006948);(239.530675,0.00005951);(240.991161,0.00016665);(241.050758,0.00026903);(241.073032,0.00056606);(243.066139,0.00271646);(244.363528,0.00007621);(245.045415,0.00102504);(247.024564,0.00024336);(255.806454,0.00006047);(257.045177,0.00022975);(260.18474,0.00006512);(261.077011,0.0062752);(261.769333,0.00008008);(262.081101,0.000161);(263.056241,0.00054408);(269.045801,0.00547303);(269.347804,0.00008922);(270.048982,0.00007418);(275.056753,0.00110406);(285.654124,0.00008767);(287.056434,0.00449163);(289.088463,0.0000863);(293.410767,0.00007646);(297.550236,0.0000694);(305.066898,0.03492006);(306.070555,0.00538516);(308.703015,0.00006403);(311.06828,0.00006077);(316.530757,0.00007377);(319.045806,0.00058155);(320.643346,0.00008699);(323.473352,0.00006038);(331.046445,0.00279329);(359.428718,0.00008277);(379.473169,0.00008636);(384.05198,0.000074);(386.304954,0.00008461);(390.188728,0.0000684);(390.383408,0.00007233);(409.11131,0.00009964);(416.098671,0.00006844);(419.671165,0.00008364);(440.146773,0.00006331);(454.931153,0.00006456);(460.727992,0.00007213)
LC-MS/MS	LC-ESI-QFT	Positive	medium	View Spectrum	(50.093526,0.00003568);(50.261671,0.00003606);(50.803473,0.00003591);(51.136695,0.00004001);(51.468649,0.00003941);(51.591197,0.00002762);(51.653284,0.00003549);(52.83787,0.00003866);(53.001981,0.00009008);(53.003208,0.00101781);(53.007397,0.00003863);(53.358168,0.0000411);(53.602834,0.00003285);(53.681175,0.00003089);(53.822336,0.00003233);(55.018835,0.00002315);(55.313132,0.00002359);(55.479804,0.00005562);(55.626068,0.00003354);(55.709555,0.0000257);(55.949889,0.00003633);(56.103418,0.0000356);(56.141402,0.00045768);(56.303916,0.00002918);(56.616384,0.00002811);(56.657517,0.00003489);(57.070691,0.00051237);(57.517856,0.00003717);(58.093241,0.000036);(58.117215,0.00003828);(58.558059,0.00005054);(58.579091,0.00002333);(58.98236,0.00002542);(59.049893,0.00021451);(59.701048,0.00005497);(60.665563,0.00003979);(60.943573,0.00003215);(61.080756,0.00004378);(62.273348,0.00003893);(62.451614,0.00003463);(62.797792,0.00004375);(62.882559,0.00003409);(63.213511,0.00002505);(63.492336,0.00003533);(63.990184,0.000029);(64.94556,0.00003408);(65.039441,0.00024949);(65.400186,0.00002394);(65.666439,0.0000323);(65.829981,0.00004991);(65.975566,0.00002495);(66.001726,0.00002467);(66.143107,0.0000564);(66.202584,0.00005212);(66.487768,0.00002777);(66.615178,0.00003061);(66.872167,0.00004223);(67.015777,0.00002386);(68.998023,0.000426);(69.672396,0.00002784);(70.119609,0.00003591);(70.158412,0.00002544);(70.635413,0.00003516);(70.830008,0.00003691);(71.086262,0.00087787);(71.629152,0.00004858);(71.853618,0.00003054);(72.413586,0.00002581);(72.516004,0.00004616);(72.666466,0.00002766);(72.706692,0.00003805);(72.739436,0.00004088);(72.750441,0.00004323);(73.029129,0.00010291);(73.072616,0.00003033);(73.45782,0.00002981);(73.547852,0.00002841);(73.617526,0.00003943);(74.097096,0.00011637);(74.958398,0.00003695);(74.991229,0.00005653);(75.663303,0.00002217);(76.024708,0.00003685);(78.136698,0.00003525);(78.273142,0.00003995);(78.592579,0.00003886);(78.647437,0.00003003);(78.703756,0.00002804);(78.84263,0.00004644);(78.86894,0.00002487);(78.872285,0.00002678);(79.018615,0.00012779);(79.125492,0.00003045);(79.347954,0.00004038);(80.304834,0.00002836);(80.625452,0.00005041);(80.626814,0.00005113);(80.750799,0.00002694);(80.843943,0.00002736);(83.162515,0.00002399);(83.635703,0.00004467);(83.974646,0.00004118);(85.101848,0.00046912);(86.2759,0.00003302);(86.841977,0.000023);(87.044631,0.00021252);(87.328008,0.00005152);(88.830424,0.00002719);(89.060241,0.00456239);(89.586785,0.00002224);(89.740768,0.00002645);(90.30496,0.0000272);(91.448344,0.00005303);(91.543942,0.00002357);(91.826768,0.00002898);(92.740572,0.00005504);(92.94393,0.00004618);(93.070317,0.00004846);(93.490827,0.0000418);(94.400279,0.00003521);(94.859868,0.00002865);(95.049687,0.00028676);(95.314988,0.00003936);(95.46934,0.00003089);(96.18376,0.00003082);(96.314674,0.00003429);(96.564719,0.00004322);(96.594291,0.00003698);(97.028565,0.00003973);(97.43427,0.00003601);(97.60199,0.00004646);(97.693347,0.00004487);(97.734809,0.00003006);(99.826803,0.00005916);(101.371355,0.00003963);(101.606314,0.00003337);(102.027917,0.00002991);(102.252762,0.00004191);(102.438424,0.00005293);(103.075668,0.00005194);(104.393819,0.00005334);(104.473518,0.00004153);(104.572099,0.0000326);(104.632385,0.00003741);(105.844489,0.00004645);(106.07636,0.0000417);(107.086007,0.00003858);(107.256261,0.00003855);(107.290942,0.00004692);(108.875255,0.00005013);(110.083779,0.00004105);(110.510426,0.00003175);(111.007994,0.00425549);(111.044415,0.00073171);(111.145261,0.00004122);(112.960127,0.00003117);(113.154121,0.00005273);(115.955691,0.00004301);(119.086181,0.0001519);(119.554478,0.00003035);(120.299612,0.00003741);(121.028452,0.00058983);(121.065,0.00151459);(122.280557,0.00003098);(122.932252,0.0000277);(123.044253,0.00964754);(123.11703,0.00038106);(124.0475,0.00014519);(124.468091,0.00002823);(125.023305,0.0002003);(125.484472,0.00003863);(126.091486,0.0000776);(126.132292,0.0000574);(126.293263,0.00004842);(126.722136,0.00003107);(126.891815,0.00021952);(127.039174,0.00403251);(127.746167,0.00003268);(128.314878,0.00003532);(129.358268,0.00004105);(129.698646,0.00002894);(129.767564,0.0000528);(130.329261,0.00004746);(131.935163,0.00002656);(133.028917,0.00006787);(133.085956,0.0014239);(133.327677,0.0000294);(134.509409,0.00004242);(135.044117,0.00061729);(135.049368,0.000051);(135.47085,0.00004533);(138.055017,0.00228977);(138.218507,0.00003187);(138.59273,0.00004552);(139.029301,0.00021511);(139.038969,1.0);(139.443101,0.00005395);(140.041958,0.06336697);(140.724011,0.0000281);(141.043338,0.00243264);(141.508705,0.00002925);(141.794798,0.00004484);(143.033971,0.00130486);(144.493767,0.00005292);(146.314144,0.00003163);(146.603478,0.00003376);(147.079382,0.00003791);(151.039016,0.1142052);(152.042211,0.00844346);(153.01819,0.20694651);(153.054347,0.000159);(154.02159,0.01397463);(155.02271,0.00020744);(155.320976,0.00002939);(157.010046,0.00005492);(159.044378,0.00005912);(159.996288,0.00003266);(160.963197,0.00002682);(161.316984,0.00003198);(161.727816,0.00004543);(163.038942,0.04165727);(163.397326,0.00003806);(164.042161,0.00263543);(165.09116,0.002632);(166.284472,0.00003479);(166.745252,0.00004653);(167.033856,0.00077221);(168.065241,0.00007899);(168.314585,0.0000529);(169.049366,0.00577936);(171.062562,0.00003224);(173.150702,0.00002894);(174.018099,0.00004724);(176.117855,0.00003027);(177.054645,0.00103567);(179.033937,0.00083312);(179.070341,0.00616557);(180.761925,0.00004604);(181.049481,0.03884114);(182.05309,0.00296968);(182.805386,0.00004032);(184.170801,0.00005202);(184.533735,0.00003257);(185.060073,0.00003887);(185.389839,0.00002789);(185.779307,0.00004545);(187.038984,0.00335469);(188.043137,0.00004877);(191.444927,0.0000298);(191.484934,0.00005607);(192.300832,0.00004588);(195.065252,0.00155247);(197.060124,0.00003682);(197.226048,0.00004424);(199.42909,0.00003634);(199.654536,0.00002678);(201.054746,0.00053806);(203.070688,0.0002314);(203.198402,0.00003579);(204.887022,0.0000347);(205.049527,0.03289828);(205.059834,0.00014327);(206.052886,0.00330684);(206.465968,0.00004115);(206.579246,0.00004366);(207.405952,0.00004649);(213.507858,0.00127704);(213.517316,0.00153611);(213.522375,0.00187702);(213.539224,0.00028135);(219.064842,0.00026901);(223.059982,0.00306758);(225.054065,0.00013001);(227.013052,0.00003475);(229.049296,0.00335626);(229.333552,0.00002855);(234.583524,0.00006916);(235.821015,0.00006068);(238.252162,0.00002797);(242.289785,0.00004426);(243.065402,0.00037021);(243.950364,0.00005464);(245.04435,0.00006224);(247.05994,0.00555791);(247.203658,0.00006019);(248.062163,0.00003983);(248.687137,0.00006632);(249.959544,0.00003025);(250.178297,0.00003081);(251.263261,0.00005583);(251.816303,0.00002866);(253.049379,0.00088385);(253.259521,0.00003784);(254.181964,0.00003646);(256.740431,0.00002942);(261.038441,0.00004544);(261.07539,0.00011069);(261.165537,0.00003876);(262.16099,0.00003254);(263.054438,0.00038245);(265.070248,0.00013523);(271.059813,0.00352345);(273.039711,0.00010735);(275.054817,0.00022233);(287.054876,0.00004053);(288.086798,0.0000311);(289.070445,0.01150919);(290.073695,0.00139479);(290.833502,0.00005922);(291.049158,0.00015766);(291.072146,0.00003001);(293.102367,0.00100352);(294.381849,0.0000418);(294.954333,0.00003805);(298.952472,0.00004414);(299.008708,0.00006516);(300.481368,0.00004038);(305.497592,0.00004149);(306.282615,0.00003331);(307.08092,0.00105496);(315.844476,0.00002527);(316.719538,0.00003825);(317.623128,0.00002898);(320.076218,0.00020641);(331.937287,0.0000325);(332.541377,0.0000323);(333.135026,0.00004622);(333.845145,0.00003367);(334.592917,0.00003902);(337.758294,0.00003383);(339.324494,0.00021571);(349.80863,0.00002847);(349.912694,0.00005931);(352.865573,0.00002952);(357.847022,0.00002578);(364.096723,0.0000474);(364.865812,0.00003253);(366.590054,0.00004306);(377.366082,0.000033);(378.621239,0.0000498);(385.277345,0.00002729);(388.38196,0.00004314);(392.331771,0.00002661);(392.494087,0.00003349);(404.511177,0.00005837);(411.486124,0.00003535);(416.872091,0.00002996);(419.747262,0.00004009);(422.423369,0.00009821);(429.432332,0.00004196);(430.513449,0.00005597);(439.106787,0.000066);(447.345587,0.00208122);(448.023763,0.00006389);(456.591955,0.0000424);(457.272971,0.000028);(457.349967,0.00562563);(458.063765,0.00003306);(458.351984,0.00182173);(459.256006,0.00030731);(459.293249,0.00056167);(459.327323,0.00360733);(459.357122,0.00015873);(460.295936,0.00003385);(460.33126,0.00067019);(460.948917,0.00022307);(461.270396,0.00011768);(461.323394,0.0001698)
LC-MS/MS	LC-ESI-QFT	Negative	high	View Spectrum	(50.05955,0.00020176);(50.060739,0.00016488);(50.276269,0.00017467);(51.092288,0.00015418);(51.716557,0.00015858);(53.124393,0.00020155);(53.616314,0.00016731);(53.765434,0.00021668);(53.806551,0.00013255);(54.023526,0.00017049);(54.418414,0.00024059);(55.24052,0.00017675);(55.604455,0.00017498);(56.262771,0.00014922);(56.317398,0.00016149);(56.367141,0.00013197);(56.650651,0.00019748);(57.033218,0.02036306);(57.821113,0.00013695);(58.578178,0.00015048);(58.687144,0.00022972);(59.344477,0.00017059);(59.823961,0.00020142);(60.258883,0.00039977);(60.937659,0.00017932);(61.206482,0.00014605);(61.313328,0.00019652);(61.516071,0.00014315);(61.713996,0.00019242);(61.968521,0.00016017);(62.282692,0.0002004);(63.491069,0.00025072);(63.935019,0.00016378);(64.966907,0.00023677);(65.07663,0.00018173);(65.316742,0.00018886);(66.045135,0.0001571);(67.017622,0.00121273);(67.175223,0.00014104);(68.768976,0.00021621);(69.033247,0.00472379);(71.761629,0.00019213);(72.170669,0.00024532);(72.667195,0.00024839);(72.673064,0.00025304);(75.842727,0.00019108);(76.257601,0.00021217);(77.205452,0.00023504);(79.017669,0.00097998);(79.635589,0.00022893);(79.751503,0.00018265);(80.114839,0.00018219);(80.649078,0.00016134);(81.033251,0.00965094);(81.823995,0.00016968);(82.242306,0.00020724);(83.012531,0.00401743);(83.232428,0.00021449);(83.545573,0.00017058);(84.11509,0.00023323);(84.582924,0.00015869);(84.701184,0.00023737);(85.409595,0.00017619);(85.875059,0.0002237);(85.932459,0.00019981);(85.950867,0.00016727);(88.392748,0.00017444);(88.848776,0.00024499);(89.372627,0.00025018);(89.639768,0.00015792);(89.981144,0.00016567);(90.512845,0.00014472);(90.879279,0.000156);(91.719864,0.00013609);(94.777053,0.00016059);(95.012556,0.00471193);(95.049008,0.00027376);(96.047498,0.00015729);(96.083422,0.00016886);(96.21392,0.00020929);(96.486598,0.00021763);(97.028204,0.00860687);(97.838533,0.00016332);(98.062244,0.00016552);(98.212722,0.00020492);(98.705287,0.00020034);(98.938758,0.00014255);(99.041411,0.00016936);(100.727423,0.00026647);(103.180003,0.00017602);(104.264788,0.00024314);(104.324881,0.00024167);(105.033319,0.00356885);(105.809861,0.00019612);(105.833204,0.0002873);(107.012656,0.00599579);(107.752217,0.00018955);(109.028268,0.00402769);(111.04388,0.00394773);(112.578405,0.00019689);(112.694748,0.00018752);(113.220261,0.00016883);(114.193828,0.00024924);(115.197646,0.00017975);(116.406518,0.00018974);(116.944407,0.00021299);(118.400144,0.00018391);(121.028283,0.0002354);(123.007689,0.02235683);(123.97885,0.0001495);(124.010921,0.00035109);(124.015479,0.00785204);(124.325035,0.00016201);(125.023273,1.0);(125.049142,0.00065708);(126.021489,0.00027384);(126.026577,0.05448986);(126.183913,0.000198);(127.002199,0.0001897);(127.027659,0.00026281);(127.158465,0.00022243);(129.922974,0.00016482);(131.275545,0.00017029);(132.725603,0.00022636);(135.044261,0.00025064);(136.101408,0.00020016);(136.283825,0.00025166);(136.431198,0.00023047);(137.023323,0.03104453);(137.905958,0.00022615);(138.031255,0.00102192);(139.002596,0.00159922);(139.038945,0.01609022);(142.031986,0.00021858);(146.528489,0.00019923);(146.812107,0.00020442);(149.023318,0.00351815);(151.039106,0.00280107);(155.061273,0.00014736);(156.653815,0.00019141);(159.634409,0.00018201);(159.875952,0.00021145);(161.016167,0.00076404);(161.023464,0.07128297);(162.026731,0.00224065);(164.010689,0.0045808);(165.018367,0.02952682);(166.026744,0.00046434);(166.252463,0.00018565);(166.997925,0.00023965);(167.034168,0.0311154);(168.005683,0.00351034);(168.037245,0.00076571);(168.405434,0.00018704);(169.013342,0.83747309);(170.016753,0.05621347);(171.017872,0.00261408);(171.971286,0.00021333);(175.039166,0.00094869);(177.018484,0.00182963);(177.054998,0.01068933);(179.034184,0.01711061);(180.539156,0.00022477);(181.442184,0.0001485);(181.464607,0.00014338);(181.870606,0.00017591);(191.070571,0.00083226);(191.088662,0.00025394);(193.013575,0.0277292);(194.863957,0.00024042);(196.866849,0.00016736);(199.054584,0.00017024);(201.05497,0.00474546);(201.478251,0.00020937);(203.034336,0.00217861);(204.042274,0.00250381);(205.013581,0.00155479);(207.179996,0.00018849);(207.870383,0.00025135);(213.420356,0.00020189);(213.545459,0.00485311);(213.557287,0.00954092);(215.913518,0.00028822);(217.050581,0.00033713);(218.047117,0.00020558);(218.403848,0.00018518);(219.065916,0.01819084);(220.068796,0.00025406);(221.045223,0.00682251);(222.049486,0.00023024);(224.202314,0.00022037);(225.055393,0.00043412);(227.034474,0.00114978);(230.297805,0.00023283);(230.725633,0.00026036);(237.039857,0.00020511);(237.077221,0.00025684);(241.073055,0.00043428);(243.06571,0.00047343);(245.045559,0.00090925);(249.527796,0.00023052);(261.005306,0.00019094);(261.077129,0.00061047);(269.045636,0.00084413);(283.54521,0.00023479);(289.883847,0.00021404);(294.47695,0.00025848);(301.730141,0.00016524);(301.972146,0.0001861);(303.791667,0.00023191);(305.066627,0.00291164);(312.029788,0.00024212);(312.49446,0.00017946);(324.694278,0.00022163);(328.365503,0.0002376);(333.488684,0.00017382);(336.302099,0.00018145);(342.277345,0.00019767);(356.238066,0.0001509);(356.57721,0.00018436);(376.84001,0.00023016);(377.922851,0.00019147);(377.997452,0.00015792);(378.242315,0.00021995);(408.657903,0.0002285);(437.658909,0.00021435);(440.176363,0.00017354);(458.540693,0.00020217);(460.287082,0.00015225)
LC-MS/MS	LC-ESI-QFT	Negative	high	View Spectrum	(50.093697,0.00016565);(50.876319,0.00025274);(51.022642,0.00036422);(51.388275,0.00021668);(51.666028,0.00020151);(51.741455,0.00018186);(52.190827,0.00016649);(53.698432,0.00016088);(53.888247,0.0001621);(55.069009,0.00016136);(55.382571,0.00017329);(56.067442,0.00021634);(56.534939,0.0001577);(56.982981,0.00021752);(57.031621,0.00032367);(57.033225,0.06917676);(57.4127,0.00018297);(57.986152,0.00016939);(58.036494,0.00064618);(58.454926,0.00015857);(58.611113,0.00018017);(58.991997,0.00017816);(59.079221,0.00024495);(59.641854,0.00013874);(59.823796,0.00019122);(59.899004,0.00232141);(59.899803,0.00227538);(59.902208,0.0006007);(59.926302,0.00021356);(60.142583,0.00018235);(60.314488,0.0002349);(60.521238,0.00022815);(60.699839,0.00018075);(61.147663,0.00020313);(61.482494,0.00016787);(62.157859,0.00021528);(62.877284,0.00018799);(63.079589,0.00022484);(63.39682,0.00018099);(64.443545,0.00019923);(64.835811,0.00017219);(65.671229,0.00016353);(67.017579,0.00652682);(68.996882,0.00025858);(69.033254,0.04816756);(69.039291,0.0001946);(69.095027,0.00021747);(69.448163,0.00021353);(70.282818,0.00021979);(70.315728,0.00019569);(71.420949,0.0002171);(71.671889,0.00015115);(72.467227,0.00022973);(73.394025,0.00017261);(74.008633,0.00024621);(74.666047,0.00015429);(74.779466,0.00020039);(75.619656,0.00025675);(75.955923,0.00014897);(75.958557,0.00017166);(76.193153,0.00022496);(76.250617,0.00023508);(76.933066,0.00024203);(77.03832,0.000901);(77.906166,0.00022006);(77.909093,0.00024552);(78.031915,0.00019047);(78.059984,0.0002741);(78.142926,0.00025879);(78.711245,0.00017998);(78.718782,0.00029567);(79.017567,0.00871446);(79.83794,0.00020988);(81.033296,0.02919947);(81.867705,0.0002027);(83.012547,0.0200717);(83.243071,0.00019136);(84.677467,0.00023396);(85.180331,0.0002556);(85.729627,0.00018608);(86.628536,0.00019222);(87.781871,0.00020704);(90.361826,0.00016315);(92.72465,0.00018807);(93.033274,0.00312598);(93.639283,0.00018532);(94.112238,0.00015616);(95.012675,0.01762205);(95.048921,0.01404445);(95.588439,0.00025078);(96.131958,0.00021676);(96.630864,0.00018315);(97.028232,0.04388809);(98.031173,0.00019138);(98.210558,0.00019945);(100.469102,0.0001958);(100.72643,0.0001901);(101.089369,0.00017155);(101.142711,0.00025508);(101.417593,0.00016285);(102.775146,0.00024983);(104.623572,0.00015337);(105.033409,0.01957569);(106.469661,0.00018462);(107.012673,0.03181102);(107.465393,0.00032681);(107.6413,0.00019928);(108.020371,0.00024244);(109.028292,0.02108223);(110.483114,0.00022467);(110.979773,0.00019376);(111.007591,0.00020908);(111.043984,0.00424348);(118.245352,0.00017726);(119.048904,0.00044782);(121.024112,0.00018599);(121.028369,0.00790301);(123.007684,0.0160268);(124.015424,0.0226364);(124.777274,0.00018769);(124.996754,0.0007536);(125.023263,1.0);(126.026575,0.05292935);(126.289692,0.0002454);(127.027558,0.00076499);(128.455107,0.00022443);(128.545158,0.00018206);(128.664907,0.00026101);(128.743991,0.00026913);(129.287753,0.00027866);(129.559658,0.00023329);(130.799455,0.0001888);(131.835774,0.00020451);(132.197972,0.00025223);(132.514386,0.00021983);(133.028338,0.00490789);(134.655351,0.00023352);(135.043703,0.00024255);(136.507273,0.00017265);(136.987146,0.00017968);(137.023275,0.03381117);(138.031209,0.00085306);(139.002619,0.00074755);(139.038992,0.01652823);(140.010817,0.00040555);(142.608714,0.00030453);(145.956978,0.00022526);(147.044191,0.00042871);(147.211906,0.00023008);(147.292145,0.00025061);(148.931633,0.00019853);(149.02341,0.00573946);(149.060278,0.00102106);(150.663035,0.00018637);(151.039156,0.00141425);(152.021231,0.00023749);(152.103004,0.00024213);(152.218869,0.00021284);(152.780139,0.00018889);(154.023793,0.00024082);(158.129507,0.00021797);(159.044355,0.00024662);(161.023533,0.03041054);(162.025859,0.00048619);(162.031891,0.00025615);(163.147373,0.00028553);(164.01068,0.00677101);(165.018448,0.01059187);(165.102324,0.00022459);(166.026284,0.00089266);(166.859154,0.00023803);(167.034053,0.01026114);(169.013333,0.08711376);(170.01672,0.0041912);(173.059981,0.00027294);(174.952478,0.00028105);(175.039359,0.00294945);(177.018155,0.00071353);(177.054952,0.00871926);(177.731045,0.00017613);(180.871759,0.00019284);(185.988485,0.00025062);(186.88525,0.00019247);(191.070526,0.00018724);(192.020488,0.00021511);(193.013639,0.00843176);(193.741706,0.00023751);(194.500136,0.00032173);(197.479768,0.00027672);(199.038828,0.00040498);(201.054787,0.0003203);(203.034226,0.00043273);(203.161396,0.00019618);(203.640502,0.00021334);(204.5442,0.00025715);(211.412354,0.00019635);(212.780549,0.00027192);(213.278141,0.00021308);(214.183349,0.0003329);(215.07142,0.00018371);(215.682373,0.00019198);(216.491436,0.00025198);(219.066046,0.00090434);(219.916685,0.00072631);(219.920118,0.00073714);(219.929035,0.00180639);(247.356507,0.00021904);(252.892259,0.00020315);(271.178902,0.00017655);(273.385255,0.00026045);(276.449923,0.00022293);(277.157437,0.00027735);(282.902597,0.00018172);(286.918758,0.00026457);(292.026508,0.00023692);(306.672028,0.00021815);(311.875614,0.00017413);(315.349724,0.00022552);(326.242364,0.00020685);(327.333606,0.00017154);(333.891007,0.00016545);(339.576216,0.00020931);(342.903678,0.0002304);(343.500848,0.00024905);(357.699923,0.00017261);(362.499628,0.00021257);(364.315035,0.00029115);(366.015833,0.00027159);(377.966721,0.00022371);(390.698785,0.00018729);(404.580505,0.00024791);(426.726805,0.0002775);(428.352627,0.00019964)
LC-MS/MS	LC-ESI-QFT	Positive	high	View Spectrum	(50.139238,0.00010703);(50.202645,0.00005152);(50.258208,0.0001023);(50.42372,0.00005967);(50.4636,0.00009875);(51.023809,0.00007651);(51.187609,0.00004741);(51.36276,0.00011297);(51.71557,0.00010897);(52.044151,0.00009286);(52.507192,0.00005933);(52.564516,0.00008181);(52.98525,0.00004779);(53.001771,0.00011053);(53.003068,0.00160108);(53.024164,0.00004266);(53.095863,0.00005823);(53.271977,0.00008805);(53.439774,0.00014686);(53.444154,0.0000535);(53.456089,0.00005276);(53.553272,0.00006816);(53.90974,0.00009722);(54.212603,0.00005815);(54.895855,0.0000542);(55.018711,0.00021743);(55.054936,0.00005294);(55.249576,0.00009403);(55.258135,0.00009001);(55.445636,0.00006121);(55.696106,0.00007805);(56.138565,0.00004822);(56.141237,0.00071695);(56.752715,0.00006549);(56.901516,0.00009237);(57.035669,0.00009097);(57.053749,0.00006103);(57.070628,0.00085787);(57.31159,0.00006771);(57.535698,0.00007699);(58.793625,0.00008747);(58.875273,0.00011905);(58.953955,0.00005832);(59.039829,0.0000615);(59.050122,0.00007495);(59.061038,0.00012103);(59.07445,0.00004939);(59.192632,0.0000516);(59.422436,0.00013024);(59.627533,0.00010436);(60.216278,0.00008119);(60.252813,0.00013373);(60.915578,0.00005308);(61.370484,0.00009051);(61.538093,0.00006525);(62.395762,0.00005485);(63.131555,0.00005208);(63.835673,0.00004777);(64.210089,0.00007744);(64.262646,0.0000828);(64.777915,0.00006659);(64.869605,0.00011569);(65.039304,0.00225975);(65.342633,0.00006313);(65.429791,0.00010088);(65.589112,0.00011234);(65.693365,0.00009653);(65.877303,0.00009125);(66.295204,0.0000756);(66.972477,0.00005002);(67.054954,0.00130376);(67.197533,0.00008223);(68.642254,0.00006283);(68.997821,0.00184995);(69.536553,0.00007486);(69.562765,0.00004846);(69.585236,0.00006482);(69.633898,0.00007693);(70.573895,0.0000451);(71.086137,0.00045908);(71.276943,0.00008485);(71.570208,0.00005354);(71.975833,0.0000568);(72.019605,0.00006485);(72.079098,0.00006637);(72.215698,0.00009399);(72.392996,0.00004675);(73.745323,0.00005194);(74.087131,0.00005159);(74.096944,0.00010352);(74.780268,0.00009506);(75.066398,0.00004992);(75.179592,0.00008424);(75.202244,0.00009296);(75.298621,0.00013298);(75.501633,0.00005557);(75.817369,0.00008142);(75.997276,0.00006447);(76.308811,0.00006314);(76.69599,0.00005063);(76.74588,0.00010644);(77.329991,0.00007353);(77.724484,0.00007791);(77.927454,0.0000762);(78.171431,0.00011087);(78.281092,0.0000824);(78.296228,0.00006047);(78.388521,0.00006154);(78.952518,0.00007579);(79.005098,0.00009106);(79.018492,0.00258393);(79.533393,0.00008129);(80.630031,0.00004732);(80.632551,0.00005106);(80.960396,0.00009311);(81.916844,0.00009115);(82.443041,0.00006274);(82.889608,0.00006445);(83.912218,0.00005618);(83.932992,0.00012004);(83.95399,0.00013936);(85.10191,0.00018409);(85.925086,0.00008277);(86.060306,0.00008751);(86.435872,0.00007998);(86.448798,0.00006954);(87.044706,0.00009281);(87.431622,0.00005379);(88.428931,0.00004806);(89.06019,0.00233114);(90.157542,0.00014834);(90.394203,0.0000764);(90.438092,0.00010792);(90.797179,0.00004848);(90.812709,0.00007424);(90.860797,0.00007718);(91.168896,0.00009753);(91.196124,0.00008679);(92.530635,0.00010129);(92.580252,0.00011696);(92.775728,0.00005379);(93.033934,0.00021311);(93.375532,0.00006478);(93.439512,0.000088);(94.85163,0.0000628);(95.049582,0.00194704);(96.57951,0.00009406);(96.926313,0.00007549);(96.934694,0.00010231);(97.028806,0.00039749);(97.98171,0.00005066);(98.031195,0.00004867);(98.057893,0.00011453);(98.164262,0.0000774);(98.185821,0.00008634);(99.044764,0.00007268);(99.533401,0.00010967);(99.788883,0.000056);(101.850395,0.00007282);(103.064306,0.00008645);(103.252161,0.00008089);(103.299939,0.00012333);(105.144912,0.00005549);(106.047193,0.00007438);(107.049501,0.00006691);(107.085932,0.00012937);(107.926302,0.00009263);(108.855023,0.00011629);(109.516317,0.00013051);(110.650147,0.00014958);(111.008005,0.00551576);(111.044366,0.00472892);(113.113011,0.00006731);(113.553526,0.00008333);(113.878966,0.00009805);(114.778169,0.00006447);(115.010925,0.0000478);(116.053527,0.00008109);(116.451427,0.00004901);(116.804496,0.00007759);(117.360269,0.00005773);(118.124961,0.00010669);(118.865907,0.00009685);(118.891805,0.0001058);(119.259421,0.00009635);(120.987055,0.00012347);(121.028629,0.00376739);(121.065038,0.00100842);(121.288483,0.00009606);(121.350995,0.00009033);(121.711527,0.00009202);(121.855587,0.00004835);(123.044262,0.03162406);(123.855166,0.0000629);(124.047638,0.00055892);(125.023513,0.00287339);(126.092152,0.00005492);(126.394369,0.00006545);(126.891589,0.00042677);(127.039136,0.00365228);(128.878919,0.00005382);(129.282118,0.00005179);(129.907566,0.00009982);(129.995919,0.00006579);(133.028516,0.00121131);(133.461204,0.00005998);(134.049722,0.00007727);(134.317139,0.00005898);(134.858201,0.00008316);(135.038469,0.00010016);(135.044063,0.00495557);(136.590303,0.00008383);(136.685856,0.00008935);(137.149343,0.00008793);(137.168437,0.00007189);(137.60208,0.00004339);(137.624802,0.00006848);(138.05492,0.00078236);(138.111533,0.00006782);(139.029314,0.00016226);(139.038975,1.0);(139.184194,0.00007855);(139.993085,0.00005284);(140.041972,0.06464067);(141.043209,0.0011702);(141.856686,0.00005257);(142.105552,0.00005107);(142.714103,0.00007578);(143.033964,0.01188336);(145.02816,0.00010314);(145.19562,0.0001145);(146.294321,0.00009353);(149.059751,0.00094449);(149.081145,0.00006634);(149.733363,0.00012079);(151.038995,0.07914478);(152.042367,0.00561126);(153.018205,0.2244399);(153.029554,0.00462658);(153.054394,0.0011268);(154.021537,0.015432);(155.022986,0.00018422);(155.294161,0.00011006);(155.67281,0.00008693);(156.822284,0.00009986);(158.9724,0.00005147);(159.044094,0.00095164);(160.971883,0.00006424);(161.060697,0.0000603);(161.581138,0.00008454);(162.774208,0.000059);(163.038965,0.05996846);(164.042254,0.00354446);(164.726284,0.00005875);(165.091395,0.00014266);(166.813158,0.00016709);(167.528215,0.00009628);(169.049572,0.00261856);(169.28561,0.00007695);(172.742598,0.00006356);(173.061211,0.00004816);(175.300067,0.00006899);(175.449786,0.00010154);(177.05468,0.00533446);(178.342509,0.00006431);(178.858859,0.00007896);(179.034455,0.00012699);(179.070422,0.00448608);(180.026864,0.00006226);(181.049516,0.01756729);(181.231546,0.00008913);(182.052959,0.00030365);(184.476916,0.000074);(185.247968,0.00006962);(185.544857,0.00006598);(186.214139,0.00009009);(187.038851,0.00156743);(195.065307,0.00798826);(195.98117,0.00009066);(196.068709,0.00014929);(196.463435,0.00009071);(197.060138,0.00007963);(199.075853,0.00005428);(201.054384,0.00030484);(201.815256,0.00005975);(202.242136,0.00005416);(202.299482,0.00011604);(205.049609,0.02722501);(205.059765,0.00007231);(206.052926,0.00115143);(211.481978,0.00009142);(212.192847,0.00005229);(213.506531,0.00420954);(213.518325,0.004149);(213.525958,0.00184663);(214.45588,0.00006039);(219.065398,0.00017123);(220.00473,0.00011542);(220.874509,0.00010066);(222.644071,0.00005635);(223.042293,0.000064);(223.060169,0.00340641);(226.181744,0.00012017);(229.049613,0.00181478);(230.826808,0.00005034);(239.09796,0.00007847);(242.573279,0.00010795);(243.065997,0.00008579);(243.421029,0.00014243);(244.097914,0.0000921);(247.060138,0.00058835);(251.28804,0.00012694);(254.855643,0.00009088);(256.069915,0.00009688);(261.0394,0.00007707);(262.005861,0.00011283);(262.022171,0.00012041);(264.357453,0.00010572);(271.978397,0.00011734);(273.139262,0.00010738);(279.408507,0.00007261);(279.589423,0.00009177);(289.070876,0.00033545);(291.966581,0.00010528);(293.10182,0.00029776);(313.030009,0.00008171);(321.675979,0.00012388);(321.760824,0.0000724);(323.749641,0.00004964);(332.200047,0.00014677);(345.382234,0.00006473);(350.215931,0.00005108);(354.243598,0.0000693);(355.47502,0.0000507);(355.90595,0.00009606);(356.465422,0.00010143);(360.195995,0.00005872);(361.018674,0.00007097);(369.215572,0.00007);(384.260856,0.00005013);(384.609329,0.0000577);(405.487734,0.00006389);(405.994677,0.00007304);(406.660732,0.0000666);(410.180096,0.00009617);(412.366573,0.00007291);(418.2014,0.00009622);(422.421137,0.00011563);(424.310324,0.00008143);(424.390442,0.00012549);(427.024339,0.00009361);(439.368445,0.00014791);(442.925843,0.00005671);(447.346817,0.00105917);(448.350831,0.00014974);(452.506538,0.00005844);(457.349356,0.00094401);(457.799366,0.00008961);(458.972847,0.00010839);(459.248471,0.00007221);(459.328898,0.00089523)
LC-MS/MS	LC-ESI-QFT	Positive	high	View Spectrum	(50.015896,0.00024574);(50.091618,0.00006393);(50.123449,0.00012872);(50.309125,0.00009218);(50.485127,0.0001167);(51.023714,0.00533744);(51.061532,0.00012176);(51.179836,0.00006286);(51.235463,0.00016037);(51.451759,0.000089);(51.945335,0.00005957);(52.083056,0.00008555);(52.268045,0.00007195);(52.483165,0.00016733);(52.53456,0.00009104);(52.819764,0.00006243);(52.856859,0.00014679);(52.997677,0.00007225);(53.002969,0.03360559);(53.02537,0.00011152);(53.039348,0.00187777);(53.089985,0.0000965);(53.401664,0.0001301);(53.495215,0.00010512);(54.00638,0.0001067);(54.053295,0.00008054);(54.145556,0.00010796);(54.273647,0.00008875);(54.390084,0.00007215);(54.819024,0.00010437);(54.898211,0.00006749);(55.018602,0.01129596);(55.054967,0.00247568);(55.418933,0.00012909);(55.665152,0.00012417);(55.704074,0.0001129);(55.819086,0.00262472);(55.82027,0.00333772);(56.146123,0.00006682);(56.363487,0.00008395);(56.656309,0.00006344);(56.894141,0.0000962);(57.006056,0.00009726);(57.070627,0.00076908);(57.932813,0.00012256);(58.346253,0.00007309);(59.032811,0.00008577);(59.049894,0.00018912);(59.268496,0.00011391);(60.389494,0.00006919);(60.829369,0.00010416);(61.757357,0.00014171);(61.801947,0.00009045);(62.172086,0.0000644);(62.623934,0.00014519);(62.752145,0.00009418);(63.287833,0.00014202);(63.386482,0.00012806);(64.264851,0.00009732);(64.371982,0.00006177);(64.801997,0.00013833);(64.929345,0.00006133);(65.039305,0.04641121);(65.135681,0.000082);(65.25807,0.00012402);(65.444789,0.0001383);(66.042623,0.00051664);(66.317867,0.00010197);(66.524469,0.00013875);(66.923124,0.00009539);(67.018554,0.00084496);(67.054929,0.01184764);(67.46718,0.00012408);(67.50096,0.00006343);(67.997012,0.00005694);(67.998365,0.00013181);(68.218088,0.00010798);(68.393451,0.00008348);(68.624466,0.00006868);(68.637626,0.00005858);(68.997806,0.01963619);(69.034165,0.00359578);(69.070511,0.00010993);(69.167377,0.00006978);(69.532222,0.00009536);(69.807284,0.00007178);(70.15817,0.00010838);(71.013371,0.00047187);(71.086139,0.00013262);(71.095385,0.00006844);(71.441684,0.00005706);(71.486476,0.00009867);(71.731149,0.00010343);(72.642222,0.00006552);(73.028966,0.00011429);(73.378464,0.00005676);(73.429805,0.00006377);(74.013037,0.00012928);(75.619891,0.00007554);(75.782668,0.00017145);(76.775538,0.00009578);(76.806147,0.00016263);(77.039188,0.00008879);(77.308857,0.00006563);(77.622817,0.00006886);(78.427016,0.00006548);(78.809462,0.00012015);(78.994588,0.00009104);(79.018439,0.05500629);(79.054841,0.00311716);(79.139953,0.00014451);(79.303199,0.00008143);(80.021862,0.00137462);(80.109674,0.00009869);(80.93994,0.00006391);(81.034069,0.00019523);(81.070335,0.00024098);(81.135189,0.00010037);(81.952691,0.00006615);(82.051173,0.0001175);(82.339153,0.00007036);(82.510753,0.00008076);(82.652206,0.00006947);(83.049704,0.00884867);(83.341552,0.00008059);(83.364006,0.00011752);(83.637255,0.00010633);(83.778594,0.00014012);(84.591595,0.00007826);(85.028943,0.00012313);(85.06271,0.00007927);(85.067384,0.00016839);(85.403932,0.00006454);(85.795183,0.00010017);(85.983633,0.00014069);(86.213114,0.00006589);(87.008419,0.00006665);(87.1636,0.00007963);(87.886613,0.00009004);(88.030168,0.00009886);(88.416528,0.00012632);(88.472971,0.00009579);(88.530004,0.00008199);(89.039128,0.00103837);(89.060133,0.00011697);(89.282073,0.00008181);(89.437619,0.00008807);(90.003341,0.00008788);(90.529722,0.00006712);(91.054767,0.00067308);(91.097965,0.00010594);(91.147321,0.000148);(91.831589,0.00008702);(92.6052,0.00012201);(93.033948,0.01524647);(93.070324,0.00182864);(93.296151,0.00006714);(93.763636,0.0001034);(94.479096,0.00011032);(94.815489,0.0002022);(94.838478,0.00011612);(95.04961,0.01534419);(95.411041,0.00009935);(95.908774,0.00016807);(96.201818,0.00013608);(96.658144,0.00008028);(97.028873,0.01428773);(98.576499,0.00007859);(99.244006,0.00008005);(100.335941,0.00007972);(100.655115,0.0001664);(100.715745,0.00014389);(101.89619,0.00015158);(102.016119,0.0001069);(102.25335,0.00010494);(103.040268,0.00016689);(103.054497,0.00020061);(103.921153,0.00017506);(104.539712,0.00009119);(104.679557,0.00018204);(104.747345,0.00007486);(105.033688,0.00007969);(105.205499,0.00010401);(106.202582,0.00006676);(106.748279,0.00005901);(107.013122,0.01135182);(107.049542,0.01275395);(107.086047,0.00027543);(107.169286,0.00012378);(108.494507,0.00008147);(108.64025,0.0000727);(109.398064,0.00006964);(111.008048,0.00323893);(111.044396,0.03966916);(111.403467,0.00005702);(112.047675,0.00067806);(112.611304,0.00010222);(113.083362,0.00011881);(113.121747,0.00007186);(114.429709,0.00008594);(114.824553,0.00007074);(115.219864,0.00006253);(115.485299,0.00006493);(116.09259,0.00006186);(117.033784,0.00216185);(117.229361,0.00007171);(118.169731,0.00006382);(118.615928,0.00013518);(119.301648,0.00012694);(121.028647,0.05476421);(121.064976,0.00056431);(121.453584,0.00008063);(121.493032,0.0001325);(122.031861,0.00086095);(122.653749,0.00013411);(123.007923,0.00048054);(123.044277,0.08084566);(123.080439,0.00028166);(124.047554,0.00424449);(124.54338,0.00012887);(125.023468,0.02524055);(125.508567,0.00015853);(126.026579,0.00020153);(126.99908,0.00007268);(127.039204,0.00329278);(128.720892,0.00010251);(129.652499,0.00006618);(129.991188,0.00006588);(131.049156,0.00568278);(132.627975,0.00012775);(132.640841,0.00015789);(133.028509,0.00976719);(133.064478,0.00006231);(133.690432,0.00007064);(133.697614,0.00010681);(134.382715,0.00009187);(134.46264,0.00009416);(135.04404,0.02217704);(135.165807,0.00007645);(136.047322,0.00044368);(137.763071,0.00012283);(138.054999,0.00131242);(138.261661,0.00015215);(139.038964,1.0);(140.041992,0.06539528);(140.05111,0.00012829);(141.043246,0.00153358);(141.069778,0.00012529);(143.033891,0.06377903);(143.245502,0.00007391);(144.037175,0.0019916);(144.418732,0.00008956);(145.028396,0.00512796);(148.490658,0.00013764);(149.059746,0.01516336);(149.186494,0.00017324);(150.063121,0.00013528);(150.127523,0.00008314);(150.452752,0.00008966);(150.895756,0.0001165);(151.028169,0.00007168);(151.038984,0.02251356);(151.739864,0.00013822);(152.042256,0.0004069);(152.273582,0.00010914);(153.018237,0.17128393);(153.028846,0.03334356);(153.054458,0.00203702);(154.021552,0.01195196);(154.033081,0.00042885);(154.536014,0.00010629);(159.036643,0.00010366);(159.043987,0.01135562);(159.979747,0.00010366);(160.047783,0.00009135);(160.454831,0.00009055);(161.059587,0.00073054);(162.6384,0.00006113);(163.038943,0.05381851);(163.1901,0.00010942);(164.04225,0.00305964);(165.066259,0.00007279);(167.070105,0.0001651);(169.97831,0.00007582);(172.794017,0.00007579);(173.059669,0.00033035);(174.396699,0.00010797);(174.666412,0.00013721);(176.027168,0.00012313);(177.054611,0.01289218);(177.812862,0.00006888);(178.058203,0.00027945);(181.049876,0.00024471);(183.044557,0.0001429);(183.163179,0.00010333);(183.345462,0.0000659);(185.548769,0.00009298);(187.039108,0.001361);(187.899295,0.00006169);(188.60681,0.00009736);(195.065242,0.00132702);(195.693183,0.00009036);(197.059938,0.00047214);(199.299799,0.00009531);(204.947309,0.00012122);(205.04967,0.00897346);(207.707559,0.0001135);(209.192789,0.00013398);(209.332432,0.00011484);(210.629549,0.00014737);(211.477281,0.00012378);(216.321225,0.00011155);(217.420125,0.00008651);(217.580046,0.0001232);(219.879818,0.00072599);(219.892645,0.00051471);(219.902044,0.00057815);(219.918628,0.00038643);(220.41418,0.00012761);(220.557606,0.00010503);(223.985992,0.00007457);(224.973754,0.00008786);(232.937752,0.00008264);(233.285034,0.00010444);(233.936652,0.00013018);(240.478777,0.00007311);(242.638856,0.00013882);(246.951029,0.00007597);(249.110673,0.00011812);(249.21426,0.00011048);(249.518418,0.00014205);(249.736852,0.00008897);(250.401115,0.00012943);(252.064856,0.00007715);(254.722302,0.00006914);(255.229385,0.00006644);(272.341866,0.00007787);(275.859413,0.00007492);(276.638343,0.00009005);(282.154579,0.00008837);(282.415412,0.00007279);(285.510162,0.00010357);(292.801002,0.00014764);(293.475131,0.0000778);(304.166226,0.00015032);(310.388158,0.00009483);(310.446715,0.00013814);(321.048485,0.00019599);(329.798427,0.00010891);(350.713195,0.00013066);(356.133564,0.00008532);(357.767213,0.00006709);(358.31083,0.00007229);(359.928651,0.00008548);(363.176296,0.00011948);(384.66953,0.00012454);(385.770634,0.00015317);(397.941286,0.0001258);(400.488746,0.00014449);(410.921015,0.00014704);(415.35803,0.00008858);(415.831437,0.00060485);(432.99038,0.00014197);(433.784535,0.00016791);(437.868645,0.00007863);(438.262205,0.00008917);(447.346729,0.00152177);(461.673712,0.00006885)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(139.037,0.972);(140.592,0.025);(141.049,0.039);(151.041,0.207);(152.041,0.043);(153.017,0.069);(154.019,0.035);(271.055,0.045);(289.039,0.031);(289.068,0.567);(290.072,0.109);(290.084,0.05);(291.048,0.029);(291.062,0.028);(307.07,0.045);(307.089,0.024);(308.084,0.024);(315.052,0.028);(334.066,0.06);(421.012,0.034);(459.083,1.0);(459.109,0.125)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(121.026,0.036);(139.039,1.0);(140.043,0.041);(141.045,0.031);(151.028,0.028);(151.039,0.116);(152.9,0.021);(153.009,0.021);(153.019,0.035);(154.021,0.019);(163.039,0.054);(178.053,0.033);(179.071,0.026);(181.047,0.045);(205.054,0.025);(247.06,0.056);(289.062,0.02)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(69.037,0.053);(77.038,0.033);(93.035,0.049);(121.016,0.044);(125.018,0.037);(125.025,0.104);(133.031,0.049);(139.039,1.0);(140.024,0.04);(140.043,0.058);(153.011,0.048);(153.021,0.04);(154.027,0.081);(164.038,0.065);(171.041,0.058);(177.057,0.081);(192.064,0.039)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(121.027,0.026);(137.059,0.065);(138.741,0.022);(139.026,0.069);(139.038,1.0);(139.677,0.032);(140.041,0.022);(151.038,0.247);(153.009,0.026);(153.017,0.081);(179.069,0.05);(195.06,0.033);(205.048,0.03);(275.05,0.036);(289.061,0.167);(289.076,0.165);(333.065,0.037);(459.08,0.056);(459.098,0.053)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(139.029,0.102);(139.038,0.525);(142.854,0.028);(151.041,0.123);(152.046,0.042);(289.026,0.03);(289.069,1.0);(290.057,0.035);(290.072,0.059);(291.089,0.035);(301.075,0.038);(307.076,0.028);(308.073,0.031);(456.813,0.024);(459.072,0.137);(459.1,0.602)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(65.039,0.037);(95.051,0.025);(111.043,0.051);(139.039,1.0);(140.042,0.098);(140.959,0.039);(151.038,0.051);(151.045,0.096);(151.073,0.025);(152.042,0.037);(153.013,0.123);(153.022,0.266);(163.02,0.024);(163.034,0.055);(164.04,0.044);(181.05,0.044);(204.934,0.036);(205.047,0.031)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(65.037,0.072);(69.033,0.162);(123.044,0.153);(125.022,0.119);(125.03,0.157);(135.038,0.17);(139.036,1.0);(139.051,0.2);(140.039,0.149);(151.033,0.111);(151.045,0.26);(153.017,0.119);(154.025,0.187)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(122.999,0.044);(123.04,0.02);(139.019,0.04);(139.039,1.0);(140.04,0.034);(149.059,0.032);(151.034,0.033);(151.043,0.077);(153.015,0.041);(153.029,0.073);(154.023,0.026);(163.034,0.025);(163.041,0.038);(177.053,0.018);(179.076,0.027);(205.036,0.017);(243.061,0.028);(247.055,0.022);(271.061,0.047);(271.073,0.033);(289.053,0.017);(289.067,0.1);(289.081,0.022);(289.099,0.025);(291.049,0.039);(307.049,0.072);(307.083,0.077);(308.08,0.047);(459.087,0.053)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(139.039,0.391);(139.051,0.028);(140.039,0.033);(140.045,0.06);(141.04,0.039);(142.727,0.024);(142.745,0.024);(151.03,0.042);(151.041,0.12);(153.007,0.026);(153.013,0.061);(153.022,0.136);(247.048,0.039);(289.064,0.341);(289.078,0.583);(290.078,0.176);(290.1,0.028);(307.07,0.03);(307.086,0.089);(308.075,0.042);(333.051,0.033);(342.004,0.025);(459.083,0.386);(459.096,1.0);(459.132,0.029)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(139.023,0.036);(139.04,1.0);(140.027,0.036);(140.045,0.025);(151.021,0.028);(151.028,0.034);(151.038,0.107);(151.046,0.026);(152.041,0.029);(153.016,0.064);(153.021,0.055);(154.023,0.042);(155.02,0.048);(163.036,0.026);(169.059,0.022);(179.037,0.03);(181.049,0.095);(205.04,0.022);(289.058,0.026)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(65.037,0.101);(95.045,0.048);(111.037,0.088);(113.01,0.038);(125.029,0.038);(131.045,0.073);(139.039,1.0);(140.039,0.042);(140.058,0.046);(151.051,0.111);(153.005,0.044);(153.016,0.096);(159.038,0.071);(163.045,0.117);(205.058,0.067)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(139.039,0.131);(151.039,0.077);(287.055,0.016);(289.07,0.742);(290.074,0.104);(291.076,0.011);(305.066,0.067);(306.07,0.012);(307.081,0.016);(333.061,0.032);(457.076,0.01);(459.092,1.0);(461.098,0.04)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(139.039,1.0);(140.042,0.09);(151.038,0.203);(152.042,0.022);(153.018,0.118);(163.039,0.034);(181.049,0.079);(182.053,0.013);(205.05,0.018);(287.054,0.035);(289.071,0.822);(290.074,0.141);(291.078,0.014);(305.066,0.14);(306.068,0.019);(307.082,0.09);(307.101,0.01);(308.083,0.013);(333.06,0.012);(459.093,0.013)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(166.999,0.014);(169.015,0.269);(170.019,0.021);(287.056,0.025);(293.102,0.015);(305.068,0.015);(306.073,0.012);(415.064,0.011);(453.048,0.029);(456.061,0.031);(458.076,1.0)
LC-MS/MS	LC-ESI-QTOF	Negative	medium	View Spectrum	(161.027,0.014);(167.0,0.019);(169.015,1.0);(170.018,0.024);(269.048,0.013);(287.056,0.023);(305.067,0.077);(306.072,0.01);(319.045,0.013);(331.046,0.045)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(68.997,0.017);(111.043,0.015);(123.043,0.013);(139.039,1.0);(140.042,0.088);(141.045,0.012);(151.04,0.076);(153.018,0.165);(163.039,0.093);(179.034,0.021);(181.048,0.037);(205.049,0.023);(287.054,0.011);(289.07,0.027);(305.067,0.013)
LC-MS/MS	LC-ESI-QTOF	Negative	high	View Spectrum	(81.034,0.014);(125.025,0.161);(161.025,0.036);(162.034,0.017);(164.014,0.014);(165.02,0.02);(169.015,1.0);(170.018,0.043);(179.034,0.019);(193.018,0.02);(219.066,0.031);(229.021,0.017);(261.077,0.014);(269.047,0.018);(305.068,0.024)

Food Sources

	Name	Group
	Black tea	Teas and herbal teas	Publications	Show
	Green tea	Teas and herbal teas	Publications	Show

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
(-)-Epigallocatechin 3-O-gallate	(-)-Epigallocatechin 3-O-gallate	human	plasma	unchanged	1h-3h	0.5-2µmol/L	Not Available	C₂₂H₁₈O₁₁	458.0849114	Detailed Intervention Studies	Publications
(-)-Epigallocatechin 3-O-gallate	(Epi)gallocatechin-3-O-gallate O-sulfate	human	ileal fluid, plasma	Not Available	Not Available	Not Available	Not Available	C₂₂H₁₈O₁₄S	538.4410395		Publications
(-)-Epigallocatechin 3-O-gallate	O-Methyl(epi)gallocatechin-3-O-gallate O-sulfate	human	ileal fluid	Not Available	Not Available	Not Available	Not Available	C₂₃H₂₀O₁₄S	552.4680283		Publications
(-)-Epigallocatechin 3-O-gallate	5-(3’,4’,5’-trihydroxyphenyl)-gamma-valerolactone	human	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available	C₁₁H₁₂O₅	224.068473486		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value
	(-)-Epigallocatechin 3-O-gallate		(-)-Epigallocatechin 3-O-gallate	Genotype	No effect	Publications

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