PhytoHub: Showing entry for Viniferin (Epsilon-)

Viniferin (Epsilon-)

Identification

PhytoHub ID

PHUB000318

Name

Viniferin (Epsilon-)

Systematic Name

Not Available

Synonyms

Epsilon-viniferin
Viniferin (Epsilon-)

CAS Number

Not Available

Average Mass

454.478

Monoisotopic Mass

454.141638428

Chemical Formula

C₂₈H₂₂O₆

IUPAC Name

5-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

InChI Key

FQWLMRXWKZGLFI-YVYUXZJTSA-N

InChI Identifier

InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28+/m1/s1

SMILES

OC1=CC=C(\C=C\C2=CC(O)=CC3=C2[C@H]([C@@H](O3)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 2.39e-03 g/l
LogS (ALOGPS): -5.28
LogP (ALOGPS): 4.52
Hydrogen Acceptors: 6
Hydrogen Donors: 5
Rotatable Bond Count: 4
Polar Surface Area: 110.38000000000001
Refractivity: 130.03949999999998
Polarizability: 47.96417494629086
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -4.905960186217109
pKa (strongest acidic): 8.507385040783499
Number of Rings: 5
Rule of Five: No
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Stilbenes
Sub-class: Not Available

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: 2-arylbenzofuran flavonoids
Super-class: Phenylpropanoids and polyketides
Sub-class: Not Available
Direct Parent Name: 2-arylbenzofuran flavonoids
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "1-phenylcoumarans", "Alkyl aryl ethers", "Hydrocarbon derivatives", "Oxacyclic compounds", "Resorcinols", "Stilbenes", "Styrenes"]
External Descriptor Annotations: ["1-benzofurans", "Stilbenoid dimers, stilbenoid oligomers and bis(bibenzyl)s", "polyphenol", "stilbenoid"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "1-phenylcoumaran", "2-arylbenzofuran flavonoid", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "Benzenoid", "Coumaran", "Ether", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Resorcinol", "Stilbene", "Styrene"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(53.03856,0.00700701);(55.01754,0.00600601);(67.05423,0.01501502);(67.06078,0.01001001);(68.99595,0.00800801);(69.00364,0.00800801);(71.01821,0.01001001);(76.60912,0.00900901);(77.03617,0.01501502);(77.04087,0.05205205);(79.05346,0.00600601);(91.05209,0.04004004);(91.05838,0.02702703);(92.0574,0.00800801);(93.03295,0.01001001);(93.04014,0.00700701);(97.36712,0.00700701);(103.05184,0.01801802);(105.03565,0.06406406);(105.04342,0.02002002);(107.02508,0.01201201);(107.03203,0.01101101);(107.04882,1.0);(107.07469,0.00700701);(107.23583,0.00700701);(107.41488,0.00600601);(108.05135,0.03403403);(108.74225,0.00600601);(109.01402,0.01101101);(109.02743,0.02102102);(109.58897,0.00600601);(114.04611,0.00700701);(115.05311,0.05005005);(115.82777,0.00700701);(116.06331,0.00600601);(116.42081,0.00700701);(117.07053,0.02002002);(119.04733,0.00600601);(119.08371,0.00700701);(121.064,0.01301301);(122.03757,0.00900901);(123.04337,0.08708709);(124.04535,0.00700701);(127.04552,0.00600601);(127.05481,0.00800801);(127.06133,0.02402402);(128.03899,0.00700701);(128.06186,0.05305305);(129.06973,0.02002002);(130.06889,0.00700701);(131.04875,0.06306306);(132.05457,0.01501502);(133.02721,0.11511512);(133.06593,0.00600601);(134.03305,0.01101101);(134.04262,0.00900901);(134.06059,0.00700701);(137.0251,0.01601602);(138.0305,0.00700701);(138.50708,0.00800801);(139.05241,0.01601602);(141.07088,0.2002002);(143.03719,0.00600601);(143.05124,0.00900901);(143.07208,0.01501502);(143.08545,0.05805806);(144.04752,0.00700701);(144.05966,0.01701702);(144.06949,0.00800801);(144.09163,0.00700701);(145.06522,0.02202202);(146.94019,0.00700701);(147.03938,0.01101101);(147.04568,0.03703704);(147.05858,0.00600601);(148.05614,0.00600601);(151.0414,0.00600601);(151.04892,0.00700701);(151.0574,0.01801802);(152.04762,0.02902903);(152.06456,0.13413413);(153.06865,0.32332332);(154.06395,0.00700701);(154.0829,0.00800801);(154.35323,0.00600601);(155.07951,0.01501502);(157.04497,0.00700701);(157.06682,0.09309309);(158.06798,0.00600601);(159.04895,0.00700701);(159.07755,0.01701702);(159.09053,0.00700701);(160.08315,0.00700701);(161.41917,0.00600601);(163.0352,0.00700701);(164.06102,0.00600601);(165.06966,0.17417417);(166.07094,0.00800801);(166.0798,0.02102102);(166.27574,0.01001001);(167.04671,0.00600601);(167.08591,0.01501502);(167.09421,0.00700701);(168.05316,0.02602603);(168.06371,0.01301301);(168.08755,0.00800801);(169.03603,0.00700701);(169.06488,0.13613614);(170.04062,0.00900901);(170.06345,0.01601602);(170.07191,0.06606607);(171.04526,0.00600601);(171.0542,0.00600601);(171.0685,0.02802803);(171.07915,0.06806807);(172.05176,0.00700701);(173.05388,0.01901902);(173.06442,0.00700701);(173.93871,0.00900901);(176.07861,0.00700701);(177.06905,0.02802803);(177.07846,0.00600601);(179.07736,0.00800801);(179.08441,0.01401401);(180.08218,0.00800801);(181.03352,0.00900901);(181.06419,0.48648649);(182.05338,0.00600601);(182.0704,0.12312312);(183.04868,0.00700701);(183.07948,0.02202202);(183.08743,0.00800801);(184.04436,0.01001001);(184.05319,0.02802803);(184.06473,0.00900901);(184.08762,0.00800801);(185.05284,0.00600601);(185.06395,0.00700701);(186.06273,0.02702703);(187.076,0.03503504);(189.06609,0.01201201);(189.0739,0.01101101);(190.07854,0.00900901);(191.07472,0.00600601);(193.04941,0.00600601);(193.06812,0.03203203);(194.06198,0.00700701);(194.0764,0.00900901);(194.08739,0.01001001);(195.02602,0.00600601);(195.04135,0.00600601);(195.07986,0.04404404);(195.94633,0.01001001);(196.07603,0.03003003);(196.08643,0.00600601);(197.05974,0.25525526);(198.05043,0.00600601);(198.06702,0.08008008);(199.04242,0.00600601);(199.07155,0.1021021);(200.07658,0.04104104);(201.07347,0.00700701);(202.06778,0.00700701);(202.08281,0.02102102);(203.07845,0.00600601);(203.08887,0.01601602);(204.05742,0.00600601);(205.05132,0.00700701);(205.06544,0.02902903);(206.05298,0.01301301);(206.07379,0.03003003);(206.10776,0.00600601);(207.06581,0.00600601);(207.07848,0.00700701);(208.06018,0.00800801);(209.06094,0.03503504);(209.10788,0.00700701);(210.0666,0.05005005);(211.07565,0.06506507);(212.07874,0.00700701);(212.08565,0.00700701);(213.05197,0.02702703);(214.05168,0.01101101);(214.0623,0.00600601);(215.07155,0.05605606);(215.09381,0.03203203);(216.0731,0.00700701);(216.0871,0.01501502);(216.10002,0.00800801);(216.26048,0.00800801);(217.09659,0.00700701);(217.10564,0.00700701);(217.89432,0.00600601);(218.06505,0.00800801);(218.07449,0.00700701);(219.07912,0.00700701);(219.09138,0.00600601);(219.38811,0.00600601);(221.06094,0.04204204);(221.07204,0.01001001);(222.06375,0.00600601);(223.07454,0.04804805);(223.08897,0.00500501);(224.07454,0.01201201);(224.08995,0.00600601);(225.05177,0.01501502);(225.06367,0.01301301);(226.02721,0.00800801);(226.0663,0.00800801);(226.08046,0.02802803);(227.06192,0.01901902);(227.0705,0.07807808);(228.0761,0.01201201);(228.08945,0.02602603);(229.06795,0.00700701);(230.03296,0.01001001);(230.07437,0.02302302);(231.07556,0.01201201);(231.08713,0.04204204);(231.1505,0.00600601);(232.07213,0.00800801);(232.08365,0.02402402);(232.15608,0.00700701);(233.06387,0.01201201);(233.08313,0.00800801);(233.10167,0.00700701);(233.75212,0.00600601);(234.04945,0.00700701);(234.093,0.01001001);(235.07675,0.00900901);(235.13699,0.00600601);(236.08426,0.02002002);(237.03654,0.00700701);(237.06059,0.00600601);(237.0984,0.00600601);(238.05168,0.00700701);(238.07069,0.01001001);(239.03552,0.00900901);(239.05824,0.04804805);(239.0773,0.13513514);(239.09248,0.00700701);(239.68918,0.00600601);(240.07874,0.03303303);(240.09637,0.02002002);(241.03871,0.02002002);(241.05609,0.02802803);(241.06682,0.01301301);(241.08591,0.00700701);(241.09862,0.00900901);(242.03041,0.00600601);(242.05948,0.00800801);(242.07199,0.00700701);(242.10695,0.00900901);(243.06409,0.01301301);(243.08339,0.02802803);(244.08992,0.06206206);(245.06133,0.00600601);(245.08997,0.00600601);(245.09647,0.01501502);(245.10922,0.01001001);(246.06142,0.00600601);(246.09372,0.00600601);(246.10663,0.00700701);(247.07068,0.04704705);(247.08199,0.04404404);(250.05946,0.00900901);(250.07112,0.00700701);(250.0793,0.01001001);(251.03949,0.00600601);(251.07431,0.01001001);(252.07326,0.03403403);(252.09433,0.02902903);(253.03732,0.00600601);(253.05101,0.01301301);(253.07422,0.01201201);(253.09514,0.00600601);(255.06184,0.04104104);(255.07628,0.01901902);(255.08862,0.02002002);(256.07712,0.01301301);(256.09,0.00600601);(256.10336,0.00800801);(257.09286,0.01201201);(257.10617,0.01001001);(258.06137,0.00800801);(258.07816,0.00800801);(258.97079,0.00600601);(259.10165,0.01401401);(261.06998,0.00900901);(261.07892,0.00800801);(261.09628,0.02202202);(262.09781,0.00600601);(263.06638,0.01801802);(264.07602,0.00700701);(264.09616,0.00600601);(265.09027,0.00600601);(266.06516,0.00900901);(267.0773,0.00700701);(267.08685,0.00600601);(268.06815,0.01101101);(268.08398,0.00600601);(268.1041,0.01001001);(269.09735,0.03003003);(270.1022,0.01501502);(271.04489,0.00600601);(271.08386,0.02902903);(272.08115,0.03403403);(272.09097,0.01201201);(272.44244,0.00700701);(273.08014,0.00800801);(273.09933,0.02702703);(274.05664,0.01001001);(274.10565,0.00700701);(276.08139,0.01401401);(277.07468,0.00600601);(277.54123,0.00700701);(279.05609,0.00900901);(279.09125,0.00600601);(279.22888,0.00600601);(280.08328,0.02702703);(280.12802,0.00800801);(281.11105,0.00600601);(284.08398,0.00600601);(284.0976,0.00700701);(285.0849,0.00600601);(285.60956,0.00600601);(287.04379,0.00600601);(287.0639,0.00600601);(287.08737,0.01401401);(287.10275,0.00700701);(288.05725,0.00700701);(288.09897,0.00700701);(289.08319,0.02102102);(290.0925,0.00700701);(292.08008,0.00600601);(293.0943,0.01101101);(295.08212,0.01901902);(296.09799,0.00900901);(297.08014,0.00700701);(297.10178,0.00700701);(298.09457,0.03503504);(299.06229,0.01001001);(299.07178,0.00600601);(299.10825,0.00800801);(300.07477,0.01701702);(301.07935,0.01501502);(303.07211,0.00700701);(303.11731,0.00700701);(306.06793,0.00700701);(308.07883,0.00600601);(309.09933,0.00600601);(311.07794,0.00600601);(311.14166,0.01201201);(313.07913,0.03703704);(313.09601,0.02402402);(314.07635,0.02302302);(314.11862,0.00700701);(315.10193,0.06606607);(316.07361,0.00600601);(316.11105,0.00700701);(317.08685,0.00600601);(318.09341,0.02602603);(319.09528,0.00600601);(319.10992,0.00600601);(323.10101,0.02002002);(323.11673,0.01301301);(324.12445,0.00800801);(325.0723,0.00700701);(326.06122,0.00600601);(327.1051,0.00800801);(327.12781,0.00700701);(328.09473,0.00700701);(329.09583,0.00800801);(330.08743,0.00600601);(330.09845,0.00600601);(331.10733,0.04504505);(332.09833,0.00700701);(332.1095,0.01501502);(333.14133,0.00700701);(334.09485,0.01301301);(334.12994,0.00800801);(343.12198,0.00600601);(344.12958,0.00900901);(347.0903,0.00700701);(347.10999,0.00700701);(353.12097,0.00600601);(358.11157,0.00700701);(365.11313,0.00600601);(372.10861,0.01401401);(372.1203,0.01001001);(373.12637,0.00700701);(383.11008,0.00600601);(399.80536,0.00600601);(419.77841,0.02702703)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(107.0489,1.0);(108.05214,0.04804805);(108.57177,0.00500501);(109.04964,0.00500501);(109.06047,0.00500501);(111.044,0.00800801);(118.57495,0.00600601);(119.0495,0.02702703);(120.05224,0.00900901);(121.00159,0.00600601);(121.02454,0.00600601);(121.03262,0.00500501);(121.05515,0.00500501);(121.06924,0.00900901);(123.02013,0.01101101);(123.04175,0.01901902);(123.04662,0.02002002);(124.04678,0.01201201);(126.25538,0.00500501);(133.02734,0.04904905);(133.03236,0.02402402);(134.02898,0.00500501);(137.0237,0.11511512);(138.02721,0.00900901);(141.07123,0.01001001);(143.08823,0.00800801);(145.06349,0.02702703);(147.06918,0.00900901);(147.08072,0.02702703);(153.02905,0.00500501);(153.06538,0.01801802);(154.0686,0.00800801);(157.06339,0.03003003);(158.02676,0.00600601);(158.07436,0.00500501);(159.08664,0.00600601);(165.06429,0.00900901);(169.06277,0.05805806);(171.04823,0.01101101);(171.07924,0.02102102);(171.08838,0.01301301);(172.05045,0.00600601);(173.06056,0.01801802);(175.03497,0.01001001);(177.06708,0.00700701);(181.01987,0.00500501);(181.04001,0.00800801);(181.06435,0.12112112);(182.06911,0.00600601);(182.0795,0.01201201);(183.08293,0.01301301);(184.05113,0.00800801);(185.05429,0.01901902);(187.07594,0.02902903);(187.09052,0.00600601);(196.44458,0.00500501);(197.03719,0.00600601);(197.0596,0.12812813);(197.07938,0.00700701);(198.06528,0.01401401);(199.05289,0.00800801);(199.07504,0.55355355);(199.92284,0.00600601);(200.04646,0.00800801);(200.07793,0.05805806);(206.07417,0.00600601);(209.00595,0.00600601);(209.062,0.01201201);(211.06613,0.01301301);(211.07544,0.01801802);(213.05096,0.00900901);(213.10419,0.00700701);(215.03738,0.00600601);(215.0488,0.00600601);(215.07018,0.76776777);(216.06532,0.02902903);(216.07506,0.08608609);(216.12396,0.01001001);(217.07526,0.02502503);(219.07703,0.01401401);(222.06322,0.01101101);(222.07253,0.00900901);(223.0769,0.03903904);(225.0537,0.01901902);(225.06102,0.01101101);(226.06624,0.04104104);(227.07135,0.33033033);(228.07367,0.12712713);(229.07281,0.01301301);(229.0871,0.03403403);(229.09973,0.00500501);(231.10356,0.00600601);(233.05252,0.00600601);(233.09041,0.01201201);(233.10406,0.00800801);(234.06775,0.01701702);(234.07619,0.00600601);(235.07794,0.02602603);(237.04736,0.01001001);(238.06064,0.01801802);(238.09644,0.00500501);(239.03889,0.00900901);(239.0692,0.45945946);(240.06805,0.05705706);(240.07912,0.05905906);(241.05019,0.05005005);(241.0894,0.01801802);(242.05841,0.00800801);(243.06558,0.03403403);(243.0872,0.00600601);(245.08861,0.00500501);(245.09879,0.01501502);(247.0896,0.00500501);(247.4194,0.00500501);(249.05212,0.01701702);(249.06218,0.01101101);(251.06094,0.03803804);(251.06976,0.1001001);(252.07535,0.04904905);(254.05234,0.00900901);(255.05473,0.05505506);(255.06721,0.24124124);(256.06573,0.03203203);(256.07727,0.02202202);(256.7605,0.00600601);(257.07135,0.00500501);(257.10352,0.01101101);(260.08249,0.00500501);(261.09497,0.00600601);(262.0961,0.00500501);(263.06567,0.01301301);(265.0571,0.01601602);(265.0751,0.00600601);(265.09769,0.00500501);(267.06461,0.06506507);(268.06189,0.00900901);(269.03705,0.01001001);(269.0741,0.00800801);(271.07281,0.00700701);(272.09802,0.00500501);(273.08624,0.01501502);(275.08884,0.00900901);(275.10202,0.01801802);(277.07727,0.01001001);(277.09326,0.01901902);(280.68082,0.00500501);(285.07938,0.00600601);(285.10504,0.00800801);(287.07382,0.00800801);(287.10828,0.02102102);(289.05438,0.00500501);(289.07358,0.01301301);(289.08093,0.02902903);(291.09003,0.01901902);(291.10214,0.03403403);(292.09872,0.00800801);(297.05521,0.00500501);(297.08347,0.01001001);(297.09717,0.03503504);(298.07776,0.01201201);(299.07822,0.01401401);(299.11102,0.00600601);(300.07269,0.00900901);(301.08694,0.00900901);(301.10303,0.00800801);(303.09674,0.01001001);(303.1098,0.00800801);(304.11349,0.00600601);(305.06693,0.00600601);(306.10013,0.00500501);(307.07388,0.03003003);(307.09274,0.00900901);(313.08224,0.01401401);(314.08936,0.00900901);(315.07648,0.01801802);(315.09613,0.05605606);(315.11359,0.01801802);(316.08792,0.00800801);(316.10037,0.03003003);(316.12311,0.01001001);(317.08615,0.04604605);(317.1055,0.01401401);(317.11395,0.00500501);(317.80392,0.00500501);(318.0741,0.00600601);(318.11081,0.00700701);(319.07806,0.01001001);(319.09558,0.00800801);(325.08926,0.05505506);(325.1084,0.00600601);(326.09329,0.01301301);(327.09427,0.02402402);(329.01282,0.00800801);(329.05063,0.00800801);(329.07675,0.04104104);(329.08981,0.02602603);(329.10245,0.00800801);(330.08212,0.01101101);(331.09045,0.01001001);(331.10745,0.04404404);(332.10632,0.13213213);(332.129,0.00800801);(333.08008,0.00500501);(333.10217,0.03203203);(333.11597,0.03603604);(334.07727,0.00600601);(334.11069,0.01901902);(335.11334,0.00700701);(335.13608,0.00500501);(339.09424,0.00800801);(343.09464,0.12912913);(343.11371,0.02502503);(344.10223,0.02902903);(344.11234,0.01501502);(345.11008,0.00600601);(345.12863,0.01001001);(346.13138,0.01101101);(347.07843,0.01301301);(347.09442,0.03103103);(348.10513,0.03503504);(349.09851,0.04204204);(349.10916,0.09409409);(350.10809,0.01201201);(350.12112,0.01801802);(359.07007,0.00500501);(361.10025,0.05405405);(362.11496,0.00800801);(363.07831,0.00500501);(366.12408,0.00500501);(391.13568,0.02602603);(419.13266,0.00600601);(421.14032,0.00500501);(421.57785,0.00700701);(438.13284,0.00800801)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(107.04919,0.12812813);(108.05018,0.00800801);(123.04334,0.00800801);(133.02585,0.03003003);(137.0218,0.01401401);(141.06706,0.00600601);(153.06927,0.00700701);(169.0636,0.01501502);(171.07738,0.00600601);(181.06042,0.01401401);(182.06367,0.00500501);(187.07884,0.00900901);(197.06165,0.01801802);(198.06041,0.01001001);(199.07596,0.1011011);(200.07251,0.00700701);(209.06714,0.00500501);(211.07112,0.01101101);(212.07504,0.00500501);(213.05579,0.00500501);(215.05139,0.00800801);(215.07043,0.18918919);(216.07436,0.03303303);(226.0596,0.00800801);(227.06859,0.04504505);(228.07384,0.00600601);(228.08121,0.00700701);(239.07228,0.08708709);(240.07483,0.02202202);(241.04762,0.01901902);(243.06645,0.00500501);(247.07153,0.00500501);(251.05653,0.00700701);(251.07207,0.05705706);(252.07843,0.00800801);(253.05396,0.00600601);(255.06158,0.05105105);(267.06619,0.01201201);(285.1026,0.00500501);(297.08844,0.00800801);(313.07529,0.00600601);(319.1037,0.00500501);(320.10571,0.00600601);(329.08713,0.00700701);(331.09451,0.02502503);(332.09842,0.03003003);(334.08829,0.00500501);(343.0929,0.04604605);(344.08765,0.01001001);(345.10614,0.02602603);(345.12289,0.01401401);(347.09354,0.02402402);(348.10434,0.01101101);(349.10355,0.15415415);(350.10217,0.02802803);(350.11707,0.02602603);(361.10526,0.09009009);(362.10135,0.00700701);(362.1163,0.00800801);(437.12955,0.01301301);(437.14392,0.01901902);(438.13663,0.01001001);(454.13678,0.01001001);(454.15427,0.00700701);(455.14633,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(68.98405,0.00700701);(69.74789,0.00500501);(74.93945,0.01501502);(91.29613,0.00600601);(106.32275,0.01101101);(107.04899,1.0);(108.04295,0.00700701);(108.05296,0.02902903);(109.02581,0.00600601);(109.03561,0.01201201);(111.29752,0.00600601);(119.05103,0.02702703);(120.05339,0.01101101);(121.02827,0.02702703);(121.06126,0.00700701);(123.04381,0.05205205);(127.40174,0.00600601);(128.05693,0.00500501);(131.04517,0.00600601);(131.05434,0.00600601);(132.05833,0.00600601);(133.02354,0.03103103);(133.03113,0.07407407);(134.08031,0.00700701);(137.0119,0.01201201);(137.02338,0.09209209);(142.56912,0.00500501);(144.04861,0.00600601);(144.0784,0.00600601);(144.09018,0.00700701);(145.06036,0.00600601);(145.06728,0.00700701);(146.06898,0.00500501);(147.04324,0.01201201);(147.07063,0.00600601);(147.07808,0.01301301);(148.05429,0.00500501);(153.0668,0.00700701);(153.58841,0.00700701);(155.08896,0.00800801);(157.06573,0.04004004);(159.03763,0.00600601);(159.08189,0.02202202);(166.0815,0.00600601);(169.06662,0.03803804);(170.06346,0.02102102);(171.07924,0.04104104);(173.06683,0.00700701);(173.45007,0.00500501);(174.0666,0.00600601);(175.03593,0.00800801);(181.06422,0.05605606);(183.0757,0.01301301);(183.88914,0.00700701);(185.0378,0.00700701);(185.06297,0.01601602);(187.06357,0.01501502);(187.07327,0.01201201);(187.0802,0.00900901);(188.07523,0.01201201);(189.06079,0.00600601);(195.07875,0.02902903);(195.09151,0.00500501);(197.0495,0.03103103);(197.0625,0.18418418);(198.06293,0.04104104);(199.07523,0.44144144);(200.06454,0.00800801);(200.07687,0.02902903);(201.05766,0.00500501);(202.08311,0.00700701);(205.00864,0.01101101);(205.05685,0.00600601);(205.07001,0.00500501);(207.07915,0.01001001);(209.05215,0.02202202);(209.06351,0.02802803);(210.04347,0.00900901);(210.06296,0.01601602);(210.07672,0.00900901);(211.03477,0.00700701);(211.07248,0.02502503);(211.08345,0.04104104);(211.3712,0.00600601);(213.04709,0.02002002);(213.05936,0.01301301);(213.08438,0.00600601);(215.03937,0.00600601);(215.07079,0.77777778);(215.19934,0.01201201);(216.07085,0.06306306);(216.08067,0.04004004);(217.04243,0.00500501);(217.07016,0.01001001);(221.05827,0.00500501);(221.09557,0.00500501);(222.06654,0.00700701);(223.07634,0.04304304);(224.06302,0.00600601);(224.08614,0.00600601);(225.04196,0.00600601);(225.05843,0.01501502);(226.05544,0.01001001);(226.06718,0.01101101);(227.07008,0.32232232);(228.06862,0.04804805);(228.0764,0.06006006);(228.08943,0.01501502);(229.05858,0.00700701);(229.08684,0.01301301);(230.07899,0.01101101);(231.06602,0.01101101);(231.07639,0.00600601);(233.07138,0.01101101);(234.06064,0.00700701);(234.07524,0.00600601);(238.05637,0.02502503);(238.07208,0.00500501);(239.04625,0.01901902);(239.0687,0.42242242);(239.07938,0.09409409);(239.10043,0.00700701);(240.05014,0.00600601);(240.07568,0.08008008);(241.0506,0.06906907);(241.07346,0.00600601);(241.10899,0.01101101);(242.05244,0.00500501);(243.06914,0.02102102);(243.1913,0.00500501);(244.08824,0.00700701);(244.88237,0.00600601);(245.08638,0.00500501);(246.11423,0.00800801);(247.07967,0.01101101);(247.10658,0.00600601);(247.11813,0.01401401);(249.05457,0.02402402);(250.03918,0.00600601);(250.05772,0.04304304);(250.11105,0.00500501);(251.06274,0.03703704);(251.07219,0.13413413);(252.07317,0.05305305);(252.08658,0.01501502);(252.76089,0.00700701);(253.03764,0.00500501);(253.05649,0.01801802);(254.0593,0.01201201);(255.05995,0.16716717);(255.0829,0.01801802);(256.05264,0.00600601);(256.07449,0.03703704);(256.08713,0.00600601);(257.07056,0.00500501);(257.10486,0.00600601);(259.11179,0.00700701);(260.08054,0.01301301);(261.08182,0.00500501);(262.09488,0.00600601);(263.10938,0.00600601);(265.08319,0.01701702);(267.06464,0.10810811);(268.06949,0.00800801);(269.09735,0.01901902);(270.08463,0.00500501);(271.07831,0.00900901);(272.06894,0.00900901);(273.1066,0.01201201);(274.09454,0.00500501);(275.10239,0.01601602);(276.10721,0.00600601);(277.08075,0.02002002);(278.0802,0.00700701);(279.07944,0.00700701);(279.09348,0.00600601);(281.09039,0.00500501);(283.07184,0.00500501);(283.08469,0.00700701);(285.0784,0.00600601);(287.09436,0.00700701);(287.11383,0.02502503);(288.07205,0.00500501);(289.04446,0.00500501);(289.07556,0.01201201);(289.0882,0.06406406);(290.09933,0.00600601);(291.09253,0.00500501);(291.10596,0.02702703);(292.05179,0.00500501);(292.08417,0.00700701);(292.1149,0.00500501);(293.07785,0.00800801);(293.1051,0.00900901);(295.69223,0.00600601);(296.08347,0.00800801);(297.08853,0.04904905);(298.08606,0.01201201);(299.06378,0.00600601);(299.08591,0.00600601);(299.11081,0.02702703);(300.07172,0.01901902);(301.08456,0.04604605);(301.10715,0.00700701);(303.07852,0.00500501);(304.06793,0.00500501);(304.13007,0.00600601);(305.07968,0.00500501);(305.08929,0.00500501);(308.09213,0.01101101);(309.10172,0.00600601);(310.09241,0.00600601);(313.07437,0.00900901);(313.0874,0.01601602);(313.1123,0.00600601);(314.09732,0.00500501);(315.09399,0.02402402);(315.10742,0.06206206);(316.03027,0.00600601);(316.05594,0.01101101);(316.09894,0.03303303);(317.0575,0.00500501);(317.07657,0.01001001);(317.08826,0.00700701);(317.11172,0.01501502);(318.06613,0.01201201);(318.09506,0.01901902);(319.09744,0.01101101);(321.10043,0.00700701);(325.09131,0.09309309);(326.01001,0.00500501);(326.08289,0.01501502);(326.09802,0.01501502);(326.11139,0.00700701);(327.1059,0.02502503);(329.07794,0.02502503);(329.09018,0.05105105);(330.08356,0.02602603);(330.10635,0.00600601);(331.08319,0.02502503);(331.09796,0.03103103);(332.09232,0.04604605);(332.10974,0.11811812);(333.08505,0.01001001);(333.11765,0.06106106);(334.08438,0.01801802);(334.12057,0.01701702);(335.08017,0.00600601);(336.1272,0.00600601);(338.14911,0.00600601);(343.09207,0.10510511);(343.11542,0.01101101);(343.57642,0.00900901);(344.09821,0.02502503);(344.10925,0.02002002);(345.09866,0.00800801);(345.10928,0.01101101);(346.09814,0.01001001);(346.11121,0.01201201);(347.07376,0.00700701);(347.08862,0.03003003);(347.10443,0.00900901);(348.0777,0.00800801);(348.10117,0.02202202);(348.11798,0.01801802);(349.09778,0.02902903);(349.116,0.05005005);(349.15012,0.00500501);(350.10989,0.04504505);(352.12796,0.01001001);(355.14041,0.00500501);(359.58636,0.00600601);(360.09485,0.00700701);(360.10928,0.01201201);(361.09256,0.00900901);(361.1109,0.04104104);(362.10629,0.02102102);(362.12277,0.01801802);(363.10767,0.00500501);(366.12073,0.01401401);(367.13644,0.01001001);(372.09973,0.00500501);(378.10632,0.00600601);(391.11624,0.00500501);(392.13196,0.01301301);(392.14874,0.00700701);(395.12701,0.00700701);(395.13892,0.00600601);(402.05225,0.00500501);(409.12692,0.00600601);(418.14737,0.00700701);(420.13235,0.01501502);(420.1427,0.00500501);(438.15405,0.00700701)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(66.03992,0.00800801);(67.05815,0.00700701);(68.99376,0.02302302);(69.00079,0.00900901);(77.03862,0.00900901);(79.055,0.01001001);(85.02754,0.01001001);(91.05173,0.00700701);(91.29387,0.00600601);(93.03606,0.00900901);(94.04379,0.00800801);(96.05018,0.00700701);(103.05321,0.01401401);(105.02715,0.00600601);(105.03741,0.00900901);(106.55715,0.00600601);(107.02216,0.00900901);(107.03314,0.01001001);(107.0492,1.0);(108.04924,0.02502503);(108.05341,0.01401401);(108.4305,0.00600601);(109.03001,0.02302302);(110.49879,0.00700701);(115.04379,0.01701702);(115.05194,0.03603604);(115.0574,0.01701702);(116.05682,0.00700701);(117.06805,0.00600601);(119.04151,0.01601602);(119.04686,0.00900901);(119.05582,0.00900901);(120.05753,0.01001001);(121.03185,0.02202202);(122.06776,0.00700701);(123.03626,0.00800801);(123.04234,0.01001001);(123.04976,0.00600601);(127.05325,0.02902903);(127.3143,0.00900901);(128.06024,0.04404404);(128.0713,0.00700701);(130.07341,0.01401401);(131.04066,0.01601602);(131.04951,0.09209209);(131.08443,0.01301301);(132.5789,0.00700701);(133.02376,0.07507508);(133.03468,0.01101101);(133.05946,0.00700701);(135.04442,0.01501502);(137.02081,0.04204204);(139.02959,0.01401401);(139.05267,0.02002002);(141.06804,0.17917918);(142.07245,0.02402402);(142.08105,0.01201201);(143.04701,0.02002002);(143.07336,0.00800801);(143.08046,0.02102102);(145.06529,0.02802803);(147.04108,0.03003003);(147.05107,0.00900901);(147.07999,0.02802803);(148.05179,0.00700701);(151.0565,0.04704705);(152.05528,0.03203203);(152.06371,0.0970971);(153.0401,0.01901902);(153.05168,0.01301301);(153.06966,0.28128128);(154.06976,0.04404404);(155.04958,0.01901902);(155.07372,0.00900901);(155.08119,0.01601602);(156.05838,0.01201201);(156.65714,0.01501502);(157.05968,0.05305305);(157.06946,0.08008008);(158.06026,0.00700701);(165.06841,0.15615616);(165.08128,0.01201201);(166.07341,0.01601602);(167.03745,0.00900901);(167.05339,0.00900901);(167.08,0.01401401);(167.09821,0.00700701);(168.05363,0.01501502);(168.0618,0.01601602);(169.01564,0.00900901);(169.0455,0.01201201);(169.06358,0.21521522);(169.07996,0.01501502);(170.06754,0.02102102);(171.02383,0.00800801);(171.03535,0.00900901);(171.0473,0.00600601);(171.06432,0.00700701);(171.07294,0.00700701);(171.08484,0.00900901);(171.98259,0.01701702);(172.04179,0.00900901);(173.06815,0.01901902);(174.06271,0.01401401);(174.07126,0.01301301);(174.09029,0.01001001);(176.04245,0.00700701);(179.04703,0.01101101);(179.08269,0.00700701);(180.33354,0.00600601);(181.03796,0.00700701);(181.04906,0.02302302);(181.06419,0.32032032);(182.04219,0.00700701);(182.06389,0.06006006);(182.07275,0.05805806);(183.07384,0.02002002);(183.08546,0.00800801);(184.03951,0.00700701);(184.05435,0.02302302);(185.04704,0.02102102);(185.05597,0.01501502);(185.07176,0.00600601);(187.0752,0.00900901);(189.00793,0.01001001);(189.06229,0.01701702);(190.08003,0.00700701);(191.08557,0.00600601);(191.09323,0.01201201);(193.00244,0.00800801);(193.04863,0.00700701);(193.06198,0.05805806);(194.06714,0.03803804);(194.36372,0.00700701);(195.07533,0.01701702);(195.08401,0.02302302);(197.05812,0.23723724);(197.08823,0.00700701);(197.96265,0.00900901);(198.06195,0.05605606);(198.9491,0.00600601);(199.07002,0.06506507);(199.07841,0.03903904);(200.07579,0.00700701);(201.04916,0.00900901);(201.06169,0.00800801);(202.07176,0.02302302);(202.08104,0.04004004);(203.07945,0.01801802);(204.09155,0.00700701);(205.05658,0.00900901);(205.06689,0.02602603);(206.06964,0.01701702);(207.07137,0.01901902);(207.08426,0.00700701);(208.04904,0.00900901);(208.08586,0.01201201);(209.0589,0.06606607);(209.08485,0.00700701);(210.06938,0.05705706);(211.06444,0.02702703);(211.07756,0.01801802);(211.09557,0.00900901);(213.03947,0.00700701);(213.05553,0.00900901);(214.07953,0.00700701);(215.06493,0.03203203);(215.07985,0.02902903);(215.0925,0.00700701);(216.07678,0.01801802);(216.09285,0.01401401);(217.07262,0.01401401);(217.27992,0.00600601);(218.06784,0.00700701);(219.07878,0.01001001);(219.08633,0.01401401);(219.10243,0.00700701);(220.07741,0.01801802);(220.09023,0.00700701);(220.09731,0.00800801);(221.05357,0.02402402);(221.08203,0.00700701);(221.98601,0.01501502);(222.0629,0.01801802);(222.0748,0.00900901);(222.08296,0.00700701);(222.10541,0.00900901);(223.06091,0.01101101);(223.07544,0.02602603);(223.0853,0.00900901);(223.91557,0.00900901);(224.00549,0.00700701);(224.06264,0.01401401);(225.03644,0.00700701);(225.0558,0.01001001);(225.08588,0.00900901);(226.0594,0.01901902);(226.07156,0.04804805);(226.08342,0.02002002);(227.03406,0.00800801);(227.0666,0.06806807);(227.08412,0.00900901);(227.13199,0.01001001);(228.07594,0.02102102);(228.08907,0.02002002);(228.65166,0.00700701);(229.08612,0.01501502);(229.097,0.02502503);(231.07022,0.01601602);(231.0892,0.01001001);(231.10048,0.00700701);(232.07709,0.01801802);(232.08388,0.00700701);(233.05972,0.00900901);(233.99551,0.00700701);(234.0612,0.00700701);(234.08009,0.01901902);(235.0834,0.01701702);(236.0331,0.01001001);(237.05482,0.01701702);(237.06693,0.00700701);(238.06335,0.00700701);(239.06725,0.11311311);(239.08496,0.04204204);(240.05653,0.00800801);(240.07243,0.00600601);(240.08374,0.03103103);(240.10027,0.00700701);(241.0374,0.01601602);(241.05244,0.00700701);(241.06512,0.00700701);(241.0757,0.00600601);(241.10403,0.00700701);(242.07843,0.01401401);(243.0862,0.04504505);(244.08649,0.00700701);(244.09708,0.00700701);(245.09453,0.03103103);(246.07507,0.00900901);(246.10892,0.00600601);(247.07927,0.00600601);(249.05092,0.00900901);(249.09547,0.00900901);(250.04366,0.00900901);(250.06302,0.03703704);(251.07881,0.02402402);(252.06198,0.00900901);(252.07372,0.00900901);(252.08942,0.02702703);(252.10611,0.00700701);(253.04021,0.01401401);(253.06059,0.01701702);(253.07784,0.01001001);(253.09453,0.00900901);(254.05865,0.00700701);(255.05464,0.01801802);(255.06487,0.00900901);(255.07812,0.00700701);(255.10155,0.00800801);(256.08414,0.01301301);(257.0921,0.01701702);(257.10858,0.00700701);(258.06326,0.01501502);(258.08731,0.00600601);(258.10718,0.00700701);(259.06207,0.00700701);(259.07446,0.00700701);(259.09436,0.00700701);(261.09692,0.04104104);(262.06418,0.01101101);(264.07498,0.00700701);(264.08456,0.01401401);(267.07938,0.00700701);(268.07959,0.01001001);(268.09442,0.00800801);(269.08313,0.00900901);(269.09763,0.01401401);(271.08389,0.00600601);(272.06442,0.00700701);(273.08026,0.01901902);(273.09479,0.03303303);(276.07434,0.02702703);(279.08243,0.02802803);(280.09274,0.02202202);(282.07809,0.00700701);(282.10843,0.01401401);(284.06693,0.01101101);(284.08963,0.00800801);(285.08035,0.02102102);(285.09708,0.00900901);(286.0979,0.00900901);(286.11462,0.00800801);(287.07385,0.01001001);(287.10159,0.00700701);(288.0752,0.00700701);(288.09137,0.01501502);(288.10651,0.00900901);(288.11765,0.00700701);(289.07812,0.00600601);(289.09204,0.01501502);(291.09607,0.00700701);(297.08304,0.02202202);(297.09482,0.02602603);(298.09662,0.00700701);(300.08017,0.00900901);(301.05566,0.00700701);(301.08304,0.00900901);(301.09079,0.01701702);(302.10056,0.00700701);(304.0824,0.00700701);(307.08347,0.01501502);(308.08008,0.00900901);(309.07764,0.00700701);(310.09821,0.00700701);(313.07324,0.02002002);(313.08414,0.01601602);(313.10541,0.00900901);(314.07581,0.00800801);(314.09393,0.00600601);(315.10583,0.02402402);(315.11462,0.00700701);(316.10681,0.01001001);(317.09476,0.01401401);(318.09235,0.00800801);(323.8938,0.00700701);(325.08264,0.00600601);(326.10425,0.01601602);(329.08337,0.02302302);(330.10355,0.01201201);(331.09335,0.02402402);(331.11282,0.00700701);(332.07956,0.02002002);(336.11011,0.00800801);(342.0979,0.00600601);(343.091,0.00900901);(345.07138,0.00700701);(347.08801,0.00700701);(347.11542,0.01901902);(347.439,0.00800801);(355.12692,0.00700701);(356.10886,0.00900901);(356.12097,0.00600601);(361.12375,0.00900901);(369.08762,0.00700701);(371.09802,0.00900901);(373.12909,0.00600601);(376.09552,0.00700701);(383.08948,0.00700701);(389.09537,0.00600601);(430.2261,0.00700701);(438.78967,0.00700701)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(56.54186,0.01101101);(56.60522,0.00800801);(65.03291,0.00900901);(68.96047,0.00900901);(68.99577,0.00800801);(69.00077,0.00900901);(73.40497,0.00800801);(77.03453,0.02302302);(77.04052,0.01401401);(79.05281,0.02102102);(81.01971,0.01201201);(91.05029,0.01501502);(91.28237,0.00800801);(93.03854,0.00800801);(93.07275,0.00900901);(94.044,0.01101101);(105.02726,0.01901902);(107.02261,0.00800801);(107.0333,0.02302302);(107.04861,1.0);(107.2195,0.00800801);(107.98363,0.00800801);(108.04948,0.02702703);(108.05672,0.04704705);(108.90864,0.00800801);(109.05059,0.01701702);(115.05222,0.01501502);(117.06881,0.00800801);(119.04674,0.01601602);(119.05244,0.03003003);(120.04929,0.00900901);(120.07866,0.00800801);(121.02708,0.07407407);(123.00441,0.00800801);(123.04158,0.02902903);(123.04993,0.00900901);(126.0393,0.00800801);(127.05334,0.03003003);(128.05441,0.03803804);(128.06441,0.00800801);(129.06902,0.00800801);(131.04634,0.01501502);(131.0578,0.00900901);(132.09442,0.01001001);(133.02402,0.02202202);(133.03029,0.02502503);(133.052,0.00800801);(133.12465,0.01101101);(134.02913,0.01201201);(137.02258,0.02802803);(137.0314,0.00700701);(139.48672,0.00800801);(140.05228,0.00800801);(141.06123,0.02302302);(141.07196,0.13713714);(142.067,0.02202202);(142.07664,0.01301301);(143.09059,0.00900901);(144.05573,0.01101101);(144.06175,0.00800801);(145.06139,0.02102102);(147.04059,0.01901902);(147.07988,0.02302302);(148.04817,0.01001001);(151.04269,0.01101101);(151.05865,0.03303303);(152.03101,0.01201201);(152.05867,0.06506507);(152.0665,0.06106106);(153.06863,0.2012012);(154.06752,0.01301301);(154.07713,0.01501502);(155.04129,0.00900901);(155.05334,0.01901902);(155.08159,0.01601602);(157.04332,0.01101101);(157.06345,0.10710711);(158.06767,0.02002002);(159.04024,0.00800801);(159.08237,0.00800801);(160.05391,0.00900901);(165.05269,0.01001001);(165.06822,0.06906907);(166.06371,0.00900901);(166.07167,0.01701702);(167.08055,0.00900901);(168.05728,0.04804805);(169.0118,0.00900901);(169.04651,0.01501502);(169.06505,0.18718719);(170.06157,0.01201201);(171.04549,0.05205205);(171.08203,0.02402402);(172.05612,0.00800801);(175.06926,0.00900901);(176.06447,0.03103103);(177.06436,0.03203203);(177.07802,0.00800801);(178.01672,0.01001001);(179.07794,0.01901902);(180.05232,0.01201201);(181.06589,0.29429429);(181.08298,0.01201201);(182.05959,0.01301301);(182.07173,0.0950951);(182.08487,0.01101101);(183.07463,0.04604605);(183.08295,0.03503504);(184.04074,0.00900901);(184.054,0.05205205);(185.06229,0.02902903);(187.06667,0.02602603);(187.07243,0.01001001);(190.07784,0.01901902);(191.53156,0.00900901);(193.0538,0.01601602);(195.04431,0.00800801);(195.07335,0.03303303);(195.08582,0.02302302);(196.07379,0.01901902);(197.04515,0.01301301);(197.06052,0.22722723);(197.08691,0.01901902);(198.05077,0.00900901);(198.06686,0.01701702);(199.06459,0.02702703);(199.07587,0.08408408);(200.06523,0.01101101);(200.08279,0.03303303);(201.07101,0.01101101);(201.07909,0.01401401);(202.07027,0.01201201);(202.07852,0.02002002);(203.08092,0.02002002);(204.09404,0.01301301);(205.05449,0.01701702);(205.07451,0.00800801);(207.07581,0.02102102);(208.08647,0.00900901);(209.04697,0.01101101);(209.05862,0.01901902);(209.0676,0.00800801);(210.06763,0.04604605);(211.05679,0.01001001);(211.07213,0.01501502);(211.46851,0.01001001);(212.07913,0.02402402);(213.04903,0.02102102);(213.05817,0.01901902);(214.05257,0.00800801);(214.06177,0.01001001);(215.06433,0.01701702);(215.08438,0.02602603);(216.08023,0.01101101);(217.0934,0.00900901);(217.10233,0.01101101);(218.07222,0.02302302);(218.08032,0.01801802);(218.81355,0.01101101);(219.07205,0.03203203);(220.05046,0.00900901);(220.09055,0.00800801);(221.05682,0.01901902);(221.06897,0.02302302);(222.06012,0.01101101);(223.03377,0.00800801);(223.06883,0.05305305);(224.08636,0.00900901);(225.05061,0.00900901);(225.09206,0.01001001);(226.062,0.03603604);(226.07693,0.07707708);(227.03973,0.00800801);(227.07173,0.07607608);(227.092,0.01101101);(227.15668,0.00800801);(228.09853,0.00800801);(229.09392,0.00800801);(230.09399,0.00800801);(231.08548,0.03003003);(232.1057,0.01101101);(232.84554,0.00900901);(233.04495,0.00800801);(233.09645,0.01501502);(234.05882,0.01201201);(234.06761,0.01101101);(235.0676,0.00800801);(235.08174,0.02602603);(236.08685,0.01201201);(237.04814,0.00800801);(237.05696,0.03203203);(237.09151,0.00900901);(238.06062,0.00900901);(238.07957,0.00800801);(238.09625,0.00800801);(238.43324,0.00800801);(239.06796,0.0980981);(239.08261,0.06106106);(240.0808,0.07907908);(240.09689,0.01101101);(240.11081,0.01101101);(241.04396,0.00800801);(241.08321,0.01601602);(241.11578,0.01101101);(242.06171,0.01401401);(242.09129,0.00800801);(242.20351,0.01101101);(243.07814,0.01201201);(243.11426,0.01801802);(244.08925,0.02802803);(245.09511,0.06206206);(246.09946,0.01001001);(247.0764,0.01001001);(247.10303,0.00800801);(248.07637,0.01101101);(249.04399,0.00900901);(249.09644,0.00900901);(250.06509,0.04604605);(250.19536,0.00900901);(251.06407,0.01001001);(251.07805,0.01701702);(252.09366,0.01701702);(253.09703,0.01801802);(255.07059,0.02802803);(255.0871,0.01701702);(256.06531,0.01101101);(257.08914,0.01601602);(257.80399,0.00800801);(258.08768,0.00800801);(258.34311,0.00800801);(259.11234,0.02702703);(260.08478,0.03203203);(260.11307,0.00800801);(261.08951,0.02702703);(264.06445,0.00800801);(266.10437,0.00800801);(267.07101,0.01901902);(268.08966,0.03103103);(269.09686,0.00800801);(269.11792,0.00800801);(270.0983,0.00800801);(270.11252,0.01101101);(271.08102,0.00800801);(272.08124,0.01701702);(272.09637,0.00800801);(273.08618,0.00900901);(273.09937,0.00900901);(273.40744,0.01201201);(274.06339,0.01901902);(274.09219,0.01701702);(274.73975,0.00800801);(276.0769,0.02002002);(277.07483,0.01201201);(279.06839,0.00900901);(279.09595,0.01901902);(281.09656,0.00900901);(281.10364,0.01601602);(282.07266,0.00900901);(282.10184,0.00900901);(282.85431,0.00900901);(283.05402,0.01601602);(284.08157,0.01501502);(285.08826,0.01901902);(286.0314,0.01401401);(287.11954,0.01001001);(288.08786,0.00800801);(288.11557,0.00800801);(289.09329,0.01601602);(289.10635,0.01001001);(290.08154,0.00800801);(290.09268,0.01501502);(295.07944,0.00800801);(297.05862,0.00900901);(297.07358,0.05605606);(297.09366,0.03403403);(298.08221,0.00900901);(299.09421,0.00900901);(300.08304,0.01901902);(301.08218,0.01601602);(302.07428,0.00800801);(302.10907,0.00800801);(303.10675,0.00800801);(305.06738,0.01301301);(307.06677,0.00800801);(311.077,0.01101101);(313.08347,0.05705706);(313.1001,0.01301301);(314.09155,0.00800801);(315.09491,0.03203203);(315.11334,0.00900901);(324.03955,0.01101101);(324.07956,0.01201201);(325.08658,0.00800801);(329.06311,0.01301301);(329.08823,0.01601602);(331.08008,0.02102102);(331.71518,0.01101101);(333.93347,0.00800801);(337.12305,0.01101101);(342.09976,0.01501502);(346.10883,0.01201201);(347.09396,0.01901902);(348.08939,0.00800801);(349.10944,0.01201201);(357.85382,0.00800801);(371.11469,0.02202202);(371.14423,0.00800801);(372.10822,0.01101101)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(107.04567,0.03203203);(107.05112,0.11511512);(108.05245,0.01201201);(121.02943,0.00600601);(123.04366,0.02202202);(133.03209,0.00900901);(137.02571,0.01601602);(147.0811,0.00600601);(153.06786,0.01101101);(166.078,0.00700701);(169.0657,0.02002002);(177.07307,0.00500501);(181.06691,0.02002002);(185.05695,0.01001001);(197.05142,0.00900901);(197.06041,0.03403403);(198.05841,0.00900901);(198.06667,0.00700701);(199.07658,0.14114114);(200.075,0.01301301);(200.08644,0.00500501);(209.06555,0.00600601);(215.07086,0.1981982);(216.06961,0.01401401);(216.07906,0.01601602);(223.06497,0.00600601);(223.08325,0.01001001);(225.05721,0.00600601);(225.06519,0.00500501);(227.07143,0.07107107);(228.06567,0.00600601);(228.07567,0.01701702);(228.09369,0.00700701);(229.09143,0.00700701);(234.06523,0.00600601);(235.07567,0.00600601);(239.05753,0.01101101);(239.07004,0.05405405);(239.08409,0.00600601);(240.08304,0.01301301);(241.0506,0.01601602);(251.06306,0.01001001);(251.07532,0.02402402);(252.07585,0.01701702);(254.04955,0.00500501);(255.0614,0.03603604);(255.07793,0.00800801);(267.06332,0.00900901);(268.06113,0.00800801);(286.10025,0.00600601);(287.10919,0.00700701);(289.08282,0.00700701);(291.10562,0.00900901);(297.09344,0.00800801);(300.09976,0.00700701);(315.09167,0.00900901);(315.11441,0.01001001);(329.07938,0.00600601);(331.09412,0.02402402);(331.10815,0.00800801);(332.0899,0.01301301);(332.10538,0.00800801);(333.11295,0.01301301);(333.1279,0.00600601);(343.09335,0.04404404);(343.11667,0.00900901);(344.09912,0.00700701);(344.11572,0.01601602);(345.09555,0.00500501);(345.11093,0.00900901);(345.1232,0.00700701);(347.09293,0.01001001);(349.09515,0.04004004);(349.10965,0.11211211);(350.09375,0.00900901);(350.11069,0.03303303);(350.12924,0.00700701);(361.09195,0.02202202);(361.10907,0.07607608);(362.10709,0.02502503);(437.12411,0.01301301);(437.14105,0.02002002);(438.15048,0.00700701);(454.13263,0.02002002);(454.15454,0.00500501);(455.1488,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(107.04946,0.16316316);(108.05235,0.01001001);(119.05083,0.00700701);(123.0446,0.00600601);(133.03029,0.00800801);(137.01811,0.00600601);(141.06725,0.00500501);(145.0674,0.00800801);(157.06264,0.01701702);(168.74129,0.00800801);(169.06189,0.00500501);(169.07082,0.01001001);(171.04446,0.00900901);(181.06429,0.04104104);(197.05586,0.02402402);(197.06757,0.00700701);(199.07477,0.16016016);(200.07434,0.00700701);(200.08493,0.00500501);(209.05754,0.00800801);(211.06987,0.01001001);(211.08231,0.01301301);(213.0565,0.00800801);(215.07104,0.22122122);(216.06119,0.00600601);(216.07777,0.03803804);(217.07616,0.00500501);(221.06294,0.01001001);(223.07152,0.01101101);(225.05502,0.00800801);(227.07333,0.05705706);(228.07436,0.00900901);(233.06099,0.00700701);(239.06792,0.0950951);(239.09088,0.00700701);(240.07014,0.01001001);(241.05025,0.00500501);(241.08516,0.00500501);(241.09999,0.00600601);(242.83548,0.00500501);(243.06328,0.00500501);(243.07581,0.00600601);(250.05739,0.00600601);(251.07004,0.02602603);(252.06729,0.00700701);(252.08035,0.00900901);(255.06465,0.05605606);(256.07684,0.00800801);(264.06522,0.00500501);(267.05734,0.02002002);(267.07361,0.01401401);(269.09152,0.00600601);(272.08328,0.00600601);(277.09122,0.00600601);(289.09396,0.00800801);(301.09189,0.00600601);(302.09,0.00700701);(302.10458,0.00600601);(303.10593,0.00800801);(313.08472,0.00700701);(314.08493,0.00600601);(315.10226,0.01001001);(317.11188,0.00500501);(326.09671,0.00500501);(329.07199,0.01001001);(330.09561,0.00500501);(331.0842,0.01401401);(332.10565,0.03503504);(333.09836,0.00700701);(333.1163,0.00900901);(343.09341,0.03303303);(344.1105,0.00900901);(345.10367,0.01201201);(345.11642,0.01401401);(346.10995,0.00800801);(347.09387,0.02102102);(348.08624,0.00900901);(348.10229,0.02302302);(349.07733,0.01301301);(349.10596,0.12912913);(349.11993,0.03403403);(350.10358,0.02302302);(350.11905,0.00800801);(360.09799,0.00900901);(361.08417,0.01101101);(361.10632,0.05405405);(361.1203,0.02902903);(362.10431,0.01301301);(437.12732,0.00900901);(438.14688,0.01401401);(454.12122,0.00600601);(454.14111,0.02502503);(455.09592,0.01301301);(455.14865,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(70.48132,0.00500501);(93.03099,0.00700701);(97.90221,0.00800801);(106.98051,0.00600601);(107.04896,1.0);(108.03966,0.01201201);(108.04939,0.04004004);(108.05693,0.01301301);(109.02865,0.01001001);(119.04929,0.02302302);(120.05183,0.00500501);(121.0219,0.02602603);(121.03143,0.00700701);(121.06293,0.01001001);(123.04469,0.04604605);(124.04265,0.00700701);(124.05452,0.01501502);(128.01804,0.00600601);(129.07501,0.00500501);(131.04759,0.01301301);(132.05077,0.00600601);(133.0267,0.06606607);(134.25066,0.00500501);(135.04135,0.01401401);(137.00563,0.00500501);(137.0213,0.09109109);(137.02716,0.03903904);(138.01822,0.00500501);(145.06163,0.01001001);(147.03175,0.00500501);(147.04356,0.01301301);(147.07547,0.01101101);(149.01601,0.00700701);(153.07222,0.01001001);(154.07507,0.00500501);(157.06093,0.01501502);(157.06874,0.01201201);(158.05896,0.00500501);(158.06816,0.02402402);(158.21359,0.00500501);(160.81357,0.00700701);(162.2036,0.00700701);(165.06575,0.00700701);(165.07837,0.00600601);(169.06767,0.02502503);(169.07416,0.01101101);(171.09004,0.00700701);(172.07147,0.00600601);(174.06717,0.01101101);(175.04793,0.00600601);(179.18291,0.00900901);(180.35622,0.00800801);(181.02386,0.00500501);(181.05737,0.02602603);(181.06848,0.03003003);(182.05757,0.00600601);(182.06851,0.00800801);(183.07997,0.01001001);(184.05739,0.00600601);(184.08485,0.00900901);(185.06592,0.00500501);(187.075,0.03103103);(187.62483,0.00500501);(195.0742,0.01101101);(195.08595,0.00500501);(197.02847,0.00500501);(197.0583,0.0990991);(197.07233,0.00500501);(198.05666,0.02102102);(198.0699,0.00600601);(199.07535,0.48448448);(200.03899,0.00500501);(200.05768,0.00700701);(200.08308,0.06906907);(200.35863,0.00700701);(201.07635,0.00600601);(201.08604,0.01001001);(203.0876,0.01001001);(206.07611,0.00800801);(209.05191,0.00500501);(209.0616,0.02302302);(210.06912,0.01501502);(211.07954,0.01401401);(213.03409,0.00500501);(213.0499,0.01601602);(213.05974,0.01801802);(215.03419,0.00800801);(215.04347,0.01901902);(215.06989,0.78078078);(215.09514,0.00600601);(216.07686,0.12612613);(217.07614,0.01001001);(217.0836,0.00700701);(218.07668,0.00500501);(222.09523,0.01401401);(223.06685,0.01701702);(223.07787,0.02602603);(224.0793,0.00700701);(225.05684,0.04704705);(226.05995,0.01701702);(227.05339,0.01101101);(227.07045,0.23023023);(228.07605,0.0950951);(229.08058,0.02602603);(231.08554,0.01101101);(233.05899,0.02802803);(233.09734,0.00600601);(235.07486,0.02502503);(237.05074,0.00600601);(237.92451,0.00800801);(239.0341,0.00600601);(239.06918,0.43043043);(240.05496,0.01201201);(240.06781,0.02102102);(240.07776,0.05105105);(241.0433,0.01701702);(241.05614,0.01001001);(241.08456,0.00600601);(242.04489,0.00700701);(242.06464,0.02302302);(242.08723,0.00700701);(243.03499,0.00700701);(243.06627,0.02602603);(246.56708,0.00600601);(247.04977,0.00500501);(247.07469,0.02102102);(247.0873,0.01001001);(248.07076,0.00500501);(249.04378,0.00600601);(249.08035,0.00500501);(249.09642,0.00600601);(250.07001,0.01701702);(251.04646,0.00700701);(251.07063,0.14714715);(252.06325,0.01601602);(252.08324,0.04404404);(253.05547,0.01001001);(253.07541,0.01201201);(253.09474,0.01001001);(254.04698,0.01001001);(254.06119,0.03503504);(255.06685,0.21821822);(255.09123,0.00600601);(256.06583,0.02502503);(256.07532,0.01401401);(256.08847,0.00600601);(257.10605,0.01201201);(260.07352,0.01901902);(261.08786,0.03303303);(261.09637,0.02302302);(263.10025,0.00600601);(264.07129,0.01301301);(265.07968,0.01201201);(267.06775,0.1041041);(267.09247,0.00500501);(268.07193,0.02302302);(269.08777,0.01401401);(269.10129,0.00800801);(270.68567,0.00600601);(271.07297,0.00700701);(272.09183,0.00700701);(273.08566,0.03203203);(273.0983,0.02202202);(274.05585,0.00500501);(274.0975,0.00700701);(275.09113,0.00600601);(275.10464,0.01801802);(276.07874,0.01901902);(277.08844,0.02102102);(285.05154,0.00500501);(285.08948,0.01601602);(287.07092,0.00700701);(287.10153,0.02502503);(288.07751,0.00700701);(289.08408,0.02202202);(289.10202,0.02202202);(290.09579,0.01601602);(291.08844,0.00500501);(291.11246,0.00500501);(292.1105,0.01601602);(293.08505,0.00600601);(293.12659,0.00600601);(297.09393,0.02602603);(297.10635,0.00700701);(298.10138,0.00700701);(300.07309,0.01201201);(301.0787,0.01801802);(301.10175,0.01701702);(302.09244,0.01001001);(303.11835,0.00800801);(303.44965,0.00600601);(307.09146,0.01501502);(308.08786,0.00600601);(308.10779,0.00700701);(313.08575,0.04204204);(314.09723,0.00600601);(315.08731,0.03003003);(315.10416,0.07707708);(316.10587,0.01001001);(316.12692,0.00500501);(317.08392,0.04104104);(317.0993,0.01201201);(317.14053,0.00900901);(319.10123,0.01801802);(320.09747,0.00500501);(325.07397,0.02602603);(325.09253,0.03103103);(326.08121,0.02802803);(326.61786,0.00500501);(327.07654,0.00600601);(327.09399,0.01101101);(328.11212,0.00600601);(329.06931,0.02802803);(329.08533,0.01801802);(329.09705,0.01801802);(330.08081,0.02902903);(330.09604,0.00500501);(331.0881,0.03203203);(331.1033,0.05105105);(331.12204,0.01601602);(332.06512,0.01601602);(332.10101,0.14614615);(332.12262,0.01301301);(333.06198,0.00600601);(333.09933,0.01501502);(333.10693,0.03403403);(333.12018,0.01701702);(334.11105,0.01001001);(334.12726,0.00500501);(343.08295,0.02902903);(343.09738,0.07107107);(344.10156,0.04204204);(345.08145,0.00500501);(345.11154,0.02302302);(345.13379,0.00600601);(346.10312,0.00800801);(346.45889,0.00500501);(347.08301,0.01701702);(347.09326,0.01701702);(347.10699,0.00900901);(348.04526,0.00600601);(348.09094,0.01101101);(349.08661,0.01201201);(349.10614,0.06206206);(349.11923,0.05405405);(350.10699,0.01701702);(350.12469,0.00600601);(360.10239,0.01401401);(361.10422,0.02502503);(361.11975,0.03303303);(362.10806,0.01401401);(362.12683,0.00700701);(363.14703,0.00600601);(367.13571,0.01501502);(371.13843,0.01101101);(374.11478,0.00700701);(376.10172,0.00900901);(385.97372,0.00500501);(391.13211,0.02002002);(391.14178,0.00800801);(392.13239,0.00800801);(397.1058,0.00500501);(401.10815,0.00600601);(409.16019,0.00700701);(438.14996,0.00500501)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(107.049,0.163);(108.052,0.01);(157.063,0.017);(169.071,0.01);(181.064,0.041);(197.056,0.024);(199.075,0.16);(211.07,0.01);(211.082,0.013);(215.071,0.221);(216.078,0.038);(221.063,0.01);(223.072,0.011);(227.073,0.057);(239.068,0.095);(240.07,0.01);(251.07,0.026);(255.065,0.056);(267.057,0.02);(267.074,0.014);(315.102,0.01);(329.072,0.01);(331.084,0.014);(332.106,0.035);(343.093,0.033);(345.104,0.012);(345.116,0.014);(347.094,0.021);(348.102,0.023);(349.077,0.013);(349.106,0.129);(349.12,0.034);(350.104,0.023);(361.084,0.011);(361.106,0.054);(361.12,0.029);(362.104,0.013);(438.147,0.014);(454.141,0.025);(455.096,0.013);(455.149,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(107.049,1.0);(108.04,0.012);(108.049,0.04);(108.057,0.013);(109.029,0.01);(119.049,0.023);(121.022,0.026);(121.063,0.01);(123.045,0.046);(124.055,0.015);(131.048,0.013);(133.027,0.066);(135.041,0.014);(137.021,0.091);(137.027,0.039);(145.062,0.01);(147.044,0.013);(147.075,0.011);(153.072,0.01);(157.061,0.015);(157.069,0.012);(158.068,0.024);(169.068,0.025);(169.074,0.011);(174.067,0.011);(181.057,0.026);(181.068,0.03);(183.08,0.01);(187.075,0.031);(195.074,0.011);(197.058,0.099);(198.057,0.021);(199.075,0.484);(200.083,0.069);(201.086,0.01);(203.088,0.01);(209.062,0.023);(210.069,0.015);(211.08,0.014);(213.05,0.016);(213.06,0.018);(215.043,0.019);(215.07,0.781);(216.077,0.126);(217.076,0.01);(222.095,0.014);(223.067,0.017);(223.078,0.026);(225.057,0.047);(226.06,0.017);(227.053,0.011);(227.07,0.23);(228.076,0.095);(229.081,0.026);(231.086,0.011);(233.059,0.028);(235.075,0.025);(239.069,0.43);(240.055,0.012);(240.068,0.021);(240.078,0.051);(241.043,0.017);(241.056,0.01);(242.065,0.023);(243.066,0.026);(247.075,0.021);(247.087,0.01);(250.07,0.017);(251.071,0.147);(252.063,0.016);(252.083,0.044);(253.055,0.01);(253.075,0.012);(253.095,0.01);(254.047,0.01);(254.061,0.035);(255.067,0.218);(256.066,0.025);(256.075,0.014);(257.106,0.012);(260.074,0.019);(261.088,0.033);(261.096,0.023);(264.071,0.013);(265.08,0.012);(267.068,0.104);(268.072,0.023);(269.088,0.014);(273.086,0.032);(273.098,0.022);(275.105,0.018);(276.079,0.019);(277.088,0.021);(285.089,0.016);(287.102,0.025);(289.084,0.022);(289.102,0.022);(290.096,0.016);(292.11,0.016);(297.094,0.026);(300.073,0.012);(301.079,0.018);(301.102,0.017);(302.092,0.01);(307.091,0.015);(313.086,0.042);(315.087,0.03);(315.104,0.077);(316.106,0.01);(317.084,0.041);(317.099,0.012);(319.101,0.018);(325.074,0.026);(325.093,0.031);(326.081,0.028);(327.094,0.011);(329.069,0.028);(329.085,0.018);(329.097,0.018);(330.081,0.029);(331.088,0.032);(331.103,0.051);(331.122,0.016);(332.065,0.016);(332.101,0.146);(332.123,0.013);(333.099,0.015);(333.107,0.034);(333.12,0.017);(334.111,0.01);(343.083,0.029);(343.097,0.071);(344.102,0.042);(345.112,0.023);(347.083,0.017);(347.093,0.017);(348.091,0.011);(349.087,0.012);(349.106,0.062);(349.119,0.054);(350.107,0.017);(360.102,0.014);(361.104,0.025);(361.12,0.033);(362.108,0.014);(367.136,0.015);(371.138,0.011);(391.132,0.02)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(68.994,0.023);(79.055,0.01);(85.028,0.01);(103.053,0.014);(107.033,0.01);(107.049,1.0);(108.049,0.025);(108.053,0.014);(109.03,0.023);(115.044,0.017);(115.052,0.036);(115.057,0.017);(119.042,0.016);(120.058,0.01);(121.032,0.022);(123.042,0.01);(127.053,0.029);(128.06,0.044);(130.073,0.014);(131.041,0.016);(131.05,0.092);(131.084,0.013);(133.024,0.075);(133.035,0.011);(135.044,0.015);(137.021,0.042);(139.03,0.014);(139.053,0.02);(141.068,0.179);(142.072,0.024);(142.081,0.012);(143.047,0.02);(143.08,0.021);(145.065,0.028);(147.041,0.03);(147.08,0.028);(151.056,0.047);(152.055,0.032);(152.064,0.097);(153.04,0.019);(153.052,0.013);(153.07,0.281);(154.07,0.044);(155.05,0.019);(155.081,0.016);(156.058,0.012);(156.657,0.015);(157.06,0.053);(157.069,0.08);(165.068,0.156);(165.081,0.012);(166.073,0.016);(167.08,0.014);(168.054,0.015);(168.062,0.016);(169.046,0.012);(169.064,0.215);(169.08,0.015);(170.068,0.021);(171.983,0.017);(173.068,0.019);(174.063,0.014);(174.071,0.013);(174.09,0.01);(179.047,0.011);(181.049,0.023);(181.064,0.32);(182.064,0.06);(182.073,0.058);(183.074,0.02);(184.054,0.023);(185.047,0.021);(185.056,0.015);(189.008,0.01);(189.062,0.017);(191.093,0.012);(193.062,0.058);(194.067,0.038);(195.075,0.017);(195.084,0.023);(197.058,0.237);(198.062,0.056);(199.07,0.065);(199.078,0.039);(202.072,0.023);(202.081,0.04);(203.079,0.018);(205.067,0.026);(206.07,0.017);(207.071,0.019);(208.086,0.012);(209.059,0.066);(210.069,0.057);(211.064,0.027);(211.078,0.018);(215.065,0.032);(215.08,0.029);(216.077,0.018);(216.093,0.014);(217.073,0.014);(219.079,0.01);(219.086,0.014);(220.077,0.018);(221.054,0.024);(221.986,0.015);(222.063,0.018);(223.061,0.011);(223.075,0.026);(224.063,0.014);(225.056,0.01);(226.059,0.019);(226.072,0.048);(226.083,0.02);(227.067,0.068);(227.132,0.01);(228.076,0.021);(228.089,0.02);(229.086,0.015);(229.097,0.025);(231.07,0.016);(231.089,0.01);(232.077,0.018);(234.08,0.019);(235.083,0.017);(236.033,0.01);(237.055,0.017);(239.067,0.113);(239.085,0.042);(240.084,0.031);(241.037,0.016);(242.078,0.014);(243.086,0.045);(245.095,0.031);(250.063,0.037);(251.079,0.024);(252.089,0.027);(253.04,0.014);(253.061,0.017);(253.078,0.01);(255.055,0.018);(256.084,0.013);(257.092,0.017);(258.063,0.015);(261.097,0.041);(262.064,0.011);(264.085,0.014);(268.08,0.01);(269.098,0.014);(273.08,0.019);(273.095,0.033);(276.074,0.027);(279.082,0.028);(280.093,0.022);(282.108,0.014);(284.067,0.011);(285.08,0.021);(287.074,0.01);(288.091,0.015);(289.092,0.015);(297.083,0.022);(297.095,0.026);(301.091,0.017);(307.083,0.015);(313.073,0.02);(313.084,0.016);(315.106,0.024);(316.107,0.01);(317.095,0.014);(326.104,0.016);(329.083,0.023);(330.104,0.012);(331.093,0.024);(332.08,0.02);(347.115,0.019)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(107.046,0.032);(107.051,0.115);(108.052,0.012);(123.044,0.022);(137.026,0.016);(153.068,0.011);(169.066,0.02);(181.067,0.02);(185.057,0.01);(197.06,0.034);(199.077,0.141);(200.075,0.013);(215.071,0.198);(216.07,0.014);(216.079,0.016);(223.083,0.01);(227.071,0.071);(228.076,0.017);(239.058,0.011);(239.07,0.054);(240.083,0.013);(241.051,0.016);(251.063,0.01);(251.075,0.024);(252.076,0.017);(255.061,0.036);(315.114,0.01);(331.094,0.024);(332.09,0.013);(333.113,0.013);(343.093,0.044);(344.116,0.016);(347.093,0.01);(349.095,0.04);(349.11,0.112);(350.111,0.033);(361.092,0.022);(361.109,0.076);(362.107,0.025);(437.124,0.013);(437.141,0.02);(454.133,0.02);(455.149,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(107.049,1.0);(108.052,0.048);(119.05,0.027);(123.02,0.011);(123.042,0.019);(123.047,0.02);(124.047,0.012);(133.027,0.049);(133.032,0.024);(137.024,0.115);(141.071,0.01);(145.063,0.027);(147.081,0.027);(153.065,0.018);(157.063,0.03);(169.063,0.058);(171.048,0.011);(171.079,0.021);(171.088,0.013);(173.061,0.018);(175.035,0.01);(181.064,0.121);(182.08,0.012);(183.083,0.013);(185.054,0.019);(187.076,0.029);(197.06,0.128);(198.065,0.014);(199.075,0.554);(200.078,0.058);(209.062,0.012);(211.066,0.013);(211.075,0.018);(215.07,0.768);(216.065,0.029);(216.075,0.086);(216.124,0.01);(217.075,0.025);(219.077,0.014);(222.063,0.011);(223.077,0.039);(225.054,0.019);(225.061,0.011);(226.066,0.041);(227.071,0.33);(228.074,0.127);(229.073,0.013);(229.087,0.034);(233.09,0.012);(234.068,0.017);(235.078,0.026);(237.047,0.01);(238.061,0.018);(239.069,0.459);(240.068,0.057);(240.079,0.059);(241.05,0.05);(241.089,0.018);(243.066,0.034);(245.099,0.015);(249.052,0.017);(249.062,0.011);(251.061,0.038);(251.07,0.1);(252.075,0.049);(255.055,0.055);(255.067,0.241);(256.066,0.032);(256.077,0.022);(257.104,0.011);(263.066,0.013);(265.057,0.016);(267.065,0.065);(269.037,0.01);(273.086,0.015);(275.102,0.018);(277.077,0.01);(277.093,0.019);(287.108,0.021);(289.074,0.013);(289.081,0.029);(291.09,0.019);(291.102,0.034);(297.083,0.01);(297.097,0.035);(298.078,0.012);(299.078,0.014);(303.097,0.01);(307.074,0.03);(313.082,0.014);(315.076,0.018);(315.096,0.056);(315.114,0.018);(316.1,0.03);(316.123,0.01);(317.086,0.046);(317.106,0.014);(319.078,0.01);(325.089,0.055);(326.093,0.013);(327.094,0.024);(329.077,0.041);(329.09,0.026);(330.082,0.011);(331.09,0.01);(331.107,0.044);(332.106,0.132);(333.102,0.032);(333.116,0.036);(334.111,0.019);(343.095,0.129);(343.114,0.025);(344.102,0.029);(344.112,0.015);(345.129,0.01);(346.131,0.011);(347.078,0.013);(347.094,0.031);(348.105,0.035);(349.099,0.042);(349.109,0.094);(350.108,0.012);(350.121,0.018);(361.1,0.054);(391.136,0.026)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(67.054,0.015);(67.061,0.01);(71.018,0.01);(77.036,0.015);(77.041,0.052);(91.052,0.04);(91.058,0.027);(93.033,0.01);(103.052,0.018);(105.036,0.064);(105.043,0.02);(107.025,0.012);(107.032,0.011);(107.049,1.0);(108.051,0.034);(109.014,0.011);(109.027,0.021);(115.053,0.05);(117.071,0.02);(121.064,0.013);(123.043,0.087);(127.061,0.024);(128.062,0.053);(129.07,0.02);(131.049,0.063);(132.055,0.015);(133.027,0.115);(134.033,0.011);(137.025,0.016);(139.052,0.016);(141.071,0.2);(143.072,0.015);(143.085,0.058);(144.06,0.017);(145.065,0.022);(147.039,0.011);(147.046,0.037);(151.057,0.018);(152.048,0.029);(152.065,0.134);(153.069,0.323);(155.08,0.015);(157.067,0.093);(159.078,0.017);(165.07,0.174);(166.08,0.021);(166.276,0.01);(167.086,0.015);(168.053,0.026);(168.064,0.013);(169.065,0.136);(170.063,0.016);(170.072,0.066);(171.068,0.028);(171.079,0.068);(173.054,0.019);(177.069,0.028);(179.084,0.014);(181.064,0.486);(182.07,0.123);(183.079,0.022);(184.044,0.01);(184.053,0.028);(186.063,0.027);(187.076,0.035);(189.066,0.012);(189.074,0.011);(193.068,0.032);(194.087,0.01);(195.08,0.044);(195.946,0.01);(196.076,0.03);(197.06,0.255);(198.067,0.08);(199.072,0.102);(200.077,0.041);(202.083,0.021);(203.089,0.016);(205.065,0.029);(206.053,0.013);(206.074,0.03);(209.061,0.035);(210.067,0.05);(211.076,0.065);(213.052,0.027);(214.052,0.011);(215.072,0.056);(215.094,0.032);(216.087,0.015);(221.061,0.042);(221.072,0.01);(223.075,0.048);(224.075,0.012);(225.052,0.015);(225.064,0.013);(226.08,0.028);(227.062,0.019);(227.07,0.078);(228.076,0.012);(228.089,0.026);(230.033,0.01);(230.074,0.023);(231.076,0.012);(231.087,0.042);(232.084,0.024);(233.064,0.012);(234.093,0.01);(236.084,0.02);(238.071,0.01);(239.058,0.048);(239.077,0.135);(240.079,0.033);(240.096,0.02);(241.039,0.02);(241.056,0.028);(241.067,0.013);(243.064,0.013);(243.083,0.028);(244.09,0.062);(245.096,0.015);(245.109,0.01);(247.071,0.047);(247.082,0.044);(250.079,0.01);(251.074,0.01);(252.073,0.034);(252.094,0.029);(253.051,0.013);(253.074,0.012);(255.062,0.041);(255.076,0.019);(255.089,0.02);(256.077,0.013);(257.093,0.012);(257.106,0.01);(259.102,0.014);(261.096,0.022);(263.066,0.018);(268.068,0.011);(268.104,0.01);(269.097,0.03);(270.102,0.015);(271.084,0.029);(272.081,0.034);(272.091,0.012);(273.099,0.027);(274.057,0.01);(276.081,0.014);(280.083,0.027);(287.087,0.014);(289.083,0.021);(293.094,0.011);(295.082,0.019);(298.095,0.035);(299.062,0.01);(300.075,0.017);(301.079,0.015);(311.142,0.012);(313.079,0.037);(313.096,0.024);(314.076,0.023);(315.102,0.066);(318.093,0.026);(323.101,0.02);(323.117,0.013);(331.107,0.045);(332.11,0.015);(334.095,0.013);(372.109,0.014);(372.12,0.01);(419.778,0.027)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(107.049,0.128);(133.026,0.03);(137.022,0.014);(169.064,0.015);(181.06,0.014);(197.062,0.018);(198.06,0.01);(199.076,0.101);(211.071,0.011);(215.07,0.189);(216.074,0.033);(227.069,0.045);(239.072,0.087);(240.075,0.022);(241.048,0.019);(251.072,0.057);(255.062,0.051);(267.066,0.012);(331.095,0.025);(332.098,0.03);(343.093,0.046);(344.088,0.01);(345.106,0.026);(345.123,0.014);(347.094,0.024);(348.104,0.011);(349.104,0.154);(350.102,0.028);(350.117,0.026);(361.105,0.09);(437.13,0.013);(437.144,0.019);(438.137,0.01);(454.137,0.01);(455.146,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(74.939,0.015);(106.323,0.011);(107.049,1.0);(108.053,0.029);(109.036,0.012);(119.051,0.027);(120.053,0.011);(121.028,0.027);(123.044,0.052);(133.024,0.031);(133.031,0.074);(137.012,0.012);(137.023,0.092);(147.043,0.012);(147.078,0.013);(157.066,0.04);(159.082,0.022);(169.067,0.038);(170.063,0.021);(171.079,0.041);(181.064,0.056);(183.076,0.013);(185.063,0.016);(187.064,0.015);(187.073,0.012);(188.075,0.012);(195.079,0.029);(197.05,0.031);(197.062,0.184);(198.063,0.041);(199.075,0.441);(200.077,0.029);(205.009,0.011);(207.079,0.01);(209.052,0.022);(209.064,0.028);(210.063,0.016);(211.072,0.025);(211.083,0.041);(213.047,0.02);(213.059,0.013);(215.071,0.778);(215.199,0.012);(216.071,0.063);(216.081,0.04);(217.07,0.01);(223.076,0.043);(225.058,0.015);(226.055,0.01);(226.067,0.011);(227.07,0.322);(228.069,0.048);(228.076,0.06);(228.089,0.015);(229.087,0.013);(230.079,0.011);(231.066,0.011);(233.071,0.011);(238.056,0.025);(239.046,0.019);(239.069,0.422);(239.079,0.094);(240.076,0.08);(241.051,0.069);(241.109,0.011);(243.069,0.021);(247.08,0.011);(247.118,0.014);(249.055,0.024);(250.058,0.043);(251.063,0.037);(251.072,0.134);(252.073,0.053);(252.087,0.015);(253.056,0.018);(254.059,0.012);(255.06,0.167);(255.083,0.018);(256.074,0.037);(260.081,0.013);(265.083,0.017);(267.065,0.108);(269.097,0.019);(273.107,0.012);(275.102,0.016);(277.081,0.02);(287.114,0.025);(289.076,0.012);(289.088,0.064);(291.106,0.027);(297.089,0.049);(298.086,0.012);(299.111,0.027);(300.072,0.019);(301.085,0.046);(308.092,0.011);(313.087,0.016);(315.094,0.024);(315.107,0.062);(316.056,0.011);(316.099,0.033);(317.077,0.01);(317.112,0.015);(318.066,0.012);(318.095,0.019);(319.097,0.011);(325.091,0.093);(326.083,0.015);(326.098,0.015);(327.106,0.025);(329.078,0.025);(329.09,0.051);(330.084,0.026);(331.083,0.025);(331.098,0.031);(332.092,0.046);(332.11,0.118);(333.085,0.01);(333.118,0.061);(334.084,0.018);(334.121,0.017);(343.092,0.105);(343.115,0.011);(344.098,0.025);(344.109,0.02);(345.109,0.011);(346.098,0.01);(346.111,0.012);(347.089,0.03);(348.101,0.022);(348.118,0.018);(349.098,0.029);(349.116,0.05);(350.11,0.045);(352.128,0.01);(360.109,0.012);(361.111,0.041);(362.106,0.021);(362.123,0.018);(366.121,0.014);(367.136,0.01);(392.132,0.013);(420.132,0.015)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(56.542,0.011);(77.035,0.023);(77.041,0.014);(79.053,0.021);(81.02,0.012);(91.05,0.015);(94.044,0.011);(105.027,0.019);(107.033,0.023);(107.049,1.0);(108.049,0.027);(108.057,0.047);(109.051,0.017);(115.052,0.015);(119.047,0.016);(119.052,0.03);(121.027,0.074);(123.042,0.029);(127.053,0.03);(128.054,0.038);(131.046,0.015);(132.094,0.01);(133.024,0.022);(133.03,0.025);(133.125,0.011);(134.029,0.012);(137.023,0.028);(141.061,0.023);(141.072,0.137);(142.067,0.022);(142.077,0.013);(144.056,0.011);(145.061,0.021);(147.041,0.019);(147.08,0.023);(148.048,0.01);(151.043,0.011);(151.059,0.033);(152.031,0.012);(152.059,0.065);(152.066,0.061);(153.069,0.201);(154.068,0.013);(154.077,0.015);(155.053,0.019);(155.082,0.016);(157.043,0.011);(157.063,0.107);(158.068,0.02);(165.053,0.01);(165.068,0.069);(166.072,0.017);(168.057,0.048);(169.047,0.015);(169.065,0.187);(170.062,0.012);(171.045,0.052);(171.082,0.024);(176.064,0.031);(177.064,0.032);(178.017,0.01);(179.078,0.019);(180.052,0.012);(181.066,0.294);(181.083,0.012);(182.06,0.013);(182.072,0.095);(182.085,0.011);(183.075,0.046);(183.083,0.035);(184.054,0.052);(185.062,0.029);(187.067,0.026);(187.072,0.01);(190.078,0.019);(193.054,0.016);(195.073,0.033);(195.086,0.023);(196.074,0.019);(197.045,0.013);(197.061,0.227);(197.087,0.019);(198.067,0.017);(199.065,0.027);(199.076,0.084);(200.065,0.011);(200.083,0.033);(201.071,0.011);(201.079,0.014);(202.07,0.012);(202.079,0.02);(203.081,0.02);(204.094,0.013);(205.054,0.017);(207.076,0.021);(209.047,0.011);(209.059,0.019);(210.068,0.046);(211.057,0.01);(211.072,0.015);(211.469,0.01);(212.079,0.024);(213.049,0.021);(213.058,0.019);(214.062,0.01);(215.064,0.017);(215.084,0.026);(216.08,0.011);(217.102,0.011);(218.072,0.023);(218.08,0.018);(218.814,0.011);(219.072,0.032);(221.057,0.019);(221.069,0.023);(222.06,0.011);(223.069,0.053);(225.092,0.01);(226.062,0.036);(226.077,0.077);(227.072,0.076);(227.092,0.011);(231.085,0.03);(232.106,0.011);(233.096,0.015);(234.059,0.012);(234.068,0.011);(235.082,0.026);(236.087,0.012);(237.057,0.032);(239.068,0.098);(239.083,0.061);(240.081,0.079);(240.097,0.011);(240.111,0.011);(241.083,0.016);(241.116,0.011);(242.062,0.014);(242.204,0.011);(243.078,0.012);(243.114,0.018);(244.089,0.028);(245.095,0.062);(246.099,0.01);(247.076,0.01);(248.076,0.011);(250.065,0.046);(251.064,0.01);(251.078,0.017);(252.094,0.017);(253.097,0.018);(255.071,0.028);(255.087,0.017);(256.065,0.011);(257.089,0.016);(259.112,0.027);(260.085,0.032);(261.09,0.027);(267.071,0.019);(268.09,0.031);(270.113,0.011);(272.081,0.017);(273.407,0.012);(274.063,0.019);(274.092,0.017);(276.077,0.02);(277.075,0.012);(279.096,0.019);(281.104,0.016);(283.054,0.016);(284.082,0.015);(285.088,0.019);(286.031,0.014);(287.12,0.01);(289.093,0.016);(289.106,0.01);(290.093,0.015);(297.074,0.056);(297.094,0.034);(300.083,0.019);(301.082,0.016);(305.067,0.013);(311.077,0.011);(313.083,0.057);(313.1,0.013);(315.095,0.032);(324.04,0.011);(324.08,0.012);(329.063,0.013);(329.088,0.016);(331.08,0.021);(331.715,0.011);(337.123,0.011);(342.1,0.015);(346.109,0.012);(347.094,0.019);(349.109,0.012);(371.115,0.022);(372.108,0.011)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(95.04968984,0.6764162087);(107.0496898,3.624452152);(109.0653399,1.95517601);(111.0446045,0.4161543408);(119.0496898,1.687022849);(121.0289544,0.4756994831);(121.0653399,0.5175952456);(123.0446045,1.06011484);(125.0602545,0.4604531634);(227.0708192,2.590906954);(229.0864693,0.3204734207);(245.0813839,2.232654737);(331.097034,1.58691509);(333.0762985,0.6566830302);(333.112684,1.738396994);(335.0919486,1.483409955);(335.1283341,0.67832725);(337.1075986,0.660002787);(345.112684,1.165703543);(347.0919486,7.016733638);(347.0919486,0.4708803408);(349.1075986,2.714251206);(349.1075986,3.496426646);(359.0919486,0.4601322545);(361.1075986,2.074983312);(413.1388988,0.4274078367);(425.1388988,0.7720737205);(437.1388988,4.323380911);(437.1388988,1.386456084);(439.1181633,0.9640190162);(455.1494635,51.90669698)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(95.04968984,1.00587485);(107.0496898,6.196758957);(109.0653399,1.775687538);(119.0496898,4.012741365);(121.0289544,2.955261695);(123.0446045,3.666035961);(125.0602545,3.322544103);(227.0708192,6.705870909);(239.0708192,1.017814974);(245.0813839,4.103244287);(329.0813839,0.8891679502);(331.097034,1.229284504);(333.0762985,1.947543653);(335.0919486,1.998702024);(343.097034,0.9569493104);(345.112684,1.741021);(347.0919486,13.23171419);(347.0919486,1.200212493);(349.1075986,3.295139072);(349.1075986,5.123002236);(359.0919486,1.16274239);(361.1075986,5.914287603);(371.1283341,0.9506441962);(411.1232487,1.719117181);(411.1232487,1.250008589);(413.1388988,2.507871868);(425.1388988,1.908141418);(425.1388988,2.024395425);(437.1388988,3.676333937);(437.1388988,0.9409011589);(455.1494635,11.57098516)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(77.03912516,3.179276541);(79.01838972,2.371531695);(107.0496898,13.27297439);(111.0446045,1.875430788);(119.0496898,4.907113271);(121.0289544,1.482488014);(125.0602545,3.346004836);(215.0708192,3.324465493);(223.0759046,4.700450457);(229.0864693,4.176710885);(239.0708192,8.669385732);(241.0864693,1.418386863);(255.0657338,1.353971271);(305.0813839,1.287506755);(315.1021193,1.897248299);(315.1021193,1.797495881);(317.0813839,1.601181103);(317.1177694,1.757613284);(317.1177694,2.33328871);(319.097034,1.309779306);(329.0813839,1.285076691);(331.097034,10.76778931);(333.112684,1.348000421);(347.0919486,4.567207249);(347.0919486,1.762853191);(349.1075986,1.583711495);(409.1075986,2.188230324);(409.1075986,1.940514518);(413.1388988,2.314531043);(425.1388988,3.050584068);(437.1388988,3.129198121)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(93.03403978,0.1869740307);(105.0340398,0.1340252692);(107.0496898,0.3153594445);(109.0289544,1.485113619);(121.0289544,0.2258278764);(209.0602545,0.6103613957);(225.0551691,1.215541749);(227.0708192,0.5974357702);(243.0657338,1.201281481);(267.0657338,0.1277637639);(309.0762985,0.0796867983);(331.097034,0.486887819);(335.0919486,0.1555046164);(343.097034,0.1688671436);(347.0919486,0.2607563503);(359.0919486,0.6844375232);(379.097034,0.0860029106);(381.112684,0.1668871207);(383.1283341,0.4200457813);(409.1075986,0.2174867314);(411.1232487,0.1581671128);(411.1232487,0.3806993709);(421.1075986,0.1550840003);(421.1075986,0.1592642465);(423.1232487,0.2015965678);(423.1232487,0.3291746861);(427.1181633,0.2361174673);(435.1232487,0.7175031086);(435.1232487,2.410244318);(437.1025133,0.1244549283);(453.1338134,86.301447)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,2.239376732);(93.03403978,0.6505941856);(105.0340398,0.7840027193);(107.0496898,0.8132995106);(109.0289544,5.288396862);(121.0289544,1.849620331);(209.0602545,0.7350787755);(225.0551691,1.356499198);(227.0708192,0.693163239);(243.0657338,1.217101163);(267.0657338,0.5359634959);(331.097034,1.325122129);(339.0657338,0.3855506744);(343.097034,1.278768748);(347.0919486,2.665643028);(359.0919486,1.992754895);(379.097034,0.5676457824);(383.1283341,0.7076301596);(407.0919486,0.7524262637);(409.1075986,2.697942056);(411.1232487,0.592716064);(411.1232487,4.114654187);(421.1075986,1.105747957);(421.1075986,1.469158214);(423.1232487,0.7153388443);(423.1232487,1.019239115);(427.1181633,0.6587199485);(435.1232487,1.32439822);(435.1232487,4.592611024);(437.1025133,1.069557605);(453.1338134,54.80127887)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,3.240139704);(77.03912516,1.304775511);(91.01838972,1.480552243);(93.03403978,12.71317907);(105.0340398,5.00015577);(107.0496898,1.255163672);(109.0289544,9.781869893);(121.0289544,2.682244281);(123.0446045,1.092534736);(209.0602545,4.742812783);(225.0551691,1.144998815);(227.0708192,1.895625283);(267.0657338,2.02241699);(303.1021193,1.579537486);(329.0813839,5.947979569);(331.097034,3.566330171);(333.112684,1.803043598);(341.0813839,7.573132535);(343.097034,2.373750681);(345.0762985,1.124444237);(347.0919486,2.555719618);(379.097034,1.926765793);(407.0919486,1.287284636);(409.1075986,3.207099658);(411.1232487,4.308848646);(421.1075986,2.00649137);(421.1075986,1.992029629);(423.1232487,2.155328128);(423.1232487,2.677175533);(435.1232487,1.132878069);(435.1232487,4.425691888)

Food Sources

Name	Group
Red wine	Beverages, Alcoholic	Publications	Show
rhubarb root	Vegetables, Root vegetables	Publications	Show
Rosé wine	Beverages, Alcoholic	Publications	Show
White wine	Beverages, Alcoholic	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
	Viniferin (Epsilon-)		ε-viniferin glucuronide	in vitro (human) in vitro (rat)	hepatocytes	host metabolism	Not Available	Not Available	Not Available	C₃₄H₃₀O₁₂	630.173726406		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Viniferin (Epsilon-)