PhytoHub: Showing entry for Emodin

Emodin

Identification

PhytoHub ID

PHUB002551

Name

Emodin

Systematic Name

1,3,8-Trihydroxy-6-methylanthraquinone

Synonyms

1,3,8-trihydroxy-6-methyl-9,10-anthracenedione
1,3,8-trihydroxy-6-methyl-9,10-anthraquinone

CAS Number

518-82-1

Average Mass

270.24

Monoisotopic Mass

270.052823422

Chemical Formula

C₁₅H₁₀O₅

IUPAC Name

1,3,8-trihydroxy-6-methyl-9,10-dihydroanthracene-9,10-dione

InChI Key

RHMXXJGYXNZAPX-UHFFFAOYSA-N

InChI Identifier

 	InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3

SMILES

 	Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 2.22e-01 g/l
LogS (ALOGPS): -3.09
LogP (ALOGPS): 2.66
Hydrogen Acceptors: 5
Hydrogen Donors: 3
Rotatable Bond Count: 0
Polar Surface Area: 94.83000000000001
Refractivity: 72.13490000000002
Polarizability: 26.568324734109893
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -5.359786679140307
pKa (strongest acidic): 7.286292674874626
Number of Rings: 3
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

PubChem: 3220
ChEBI: 42223
FooDB (Compounds): FDB013862
HMDB: HMDB0035214
KNApSAcK: C00000555

Taxonomy as Food Phytochemical

Family: Miscellaneous phytochemicals
Class: Miscellaneous phytochemicals
Sub-class: Not Available

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Anthracenes
Super-class: Benzenoids
Sub-class: Anthraquinones
Direct Parent Name: Hydroxyanthraquinones
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Aryl ketones", "Hydrocarbon derivatives", "Organic oxides", "Polyols", "Vinylogous acids"]
External Descriptor Annotations: ["Anthracenes and phenanthrenes", "Anthraquinone type", "hydroxyanthraquinones"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homopolycyclic compound", "Aryl ketone", "Hydrocarbon derivative", "Hydroxyanthraquinone", "Ketone", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Polyol", "Vinylogous acid"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(39.99436552,0.7817057279);(41.00219012,1.126180174);(106.0413131,2.841103599);(107.0491377,1.685304712);(132.020578,4.136696857);(133.0284026,1.143066473);(134.0362272,7.775771081);(135.0440518,2.829315246);(136.0154921,1.915204762);(137.0233167,0.8689029929);(160.0154921,1.195015766);(161.0233167,0.8735512922);(161.994757,1.205949013);(163.0025816,0.8815435822);(198.0311413,0.8131884981);(200.0467905,1.147532036);(202.0624397,0.8975161106);(214.0624397,1.159872042);(226.0260554,3.508739886);(227.03388,1.486901911);(228.0417046,2.769067758);(229.0495292,1.748562831);(242.0573538,13.2916012);(243.0607448,2.12286373);(252.0417046,2.492147493);(253.0495292,2.128708186);(254.0209695,1.377006989);(255.0287941,1.779111326);(269.0444433,3.139788199);(270.0522679,6.931330233);(271.0556584,1.18722245)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.01041552,0.9527494508);(73.04679982,4.493964673);(99.02606472,1.181160763);(113.0417139,1.715725273);(115.0573631,1.653450645);(139.0573631,1.022691568);(163.0573631,1.043816091);(189.036628,1.163446916);(191.0522772,1.878874862);(205.0679264,1.270609195);(206.075751,1.045078587);(207.0835756,3.073252814);(252.0996256,1.197884109);(259.0784897,1.192883198);(357.0972784,1.193525336);(370.105103,1.38336189);(372.1207522,1.384520495);(373.1285768,2.05376233);(399.1078417,1.998022687);(413.1234909,3.22869193);(414.1257615,1.104102534);(414.1313155,3.814268343);(415.1335879,1.304921924);(415.1391401,1.75656924);(443.1524514,2.315041601);(458.1759252,2.377207027);(459.1779365,0.9888309127);(470.1395409,0.9973453197);(471.1473655,5.694874943);(472.1493741,2.368431004);(473.1477092,1.094745739)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(39.99436552,0.7817057279);(41.00219012,1.126180174);(106.0413131,2.841103599);(107.0491377,1.685304712);(132.020578,4.136696857);(133.0284026,1.143066473);(134.0362272,7.775771081);(135.0440518,2.829315246);(136.0154921,1.915204762);(137.0233167,0.8689029929);(160.0154921,1.195015766);(161.0233167,0.8735512922);(161.994757,1.205949013);(163.0025816,0.8815435822);(198.0311413,0.8131884981);(200.0467905,1.147532036);(202.0624397,0.8975161106);(214.0624397,1.159872042);(226.0260554,3.508739886);(227.03388,1.486901911);(228.0417046,2.769067758);(229.0495292,1.748562831);(242.0573538,13.2916012);(243.0607448,2.12286373);(252.0417046,2.492147493);(253.0495292,2.128708186);(254.0209695,1.377006989);(255.0287941,1.779111326);(269.0444433,3.139788199);(270.0522679,6.931330233);(271.0556584,1.18722245)
LC-MS/MS	DI-ESI-qTof	Positive	Not Available	View Spectrum	(141.070236,148.0);(145.058136,251.0);(169.065933,209.0);(197.054901,617.0);(201.053406,222.0);(225.051483,396.0);(229.049469,236.0);(271.059967,1887.0);(272.053406,199.0);(765.731873,264.0)
LC-MS/MS	LC-ESI-qTof	Positive	Not Available	View Spectrum	(45.010593,100.0);(45.314236,52.0);(45.332996,48.0);(45.358463,180.0);(45.750748,184.0);(45.921894,216.0);(46.550545,228.0);(46.986839,240.0);(47.016861,188.0);(47.081032,216.0);(47.439541,100.0);(47.951805,184.0);(48.014328,268.0);(48.60368,108.0);(48.684196,80.0);(49.103127,92.0);(49.186852,220.0);(49.327946,184.0);(49.845966,204.0);(49.950596,200.0);(50.466797,248.0);(50.490837,44.0);(50.86208,188.0);(50.931763,112.0);(50.997608,244.0);(51.307365,212.0);(51.739151,260.0);(51.793262,188.0);(52.195129,184.0);(52.719883,92.0);(53.14999,72.0);(53.380966,180.0);(53.444973,72.0);(53.894093,108.0);(53.905785,96.0);(54.100323,208.0);(54.521317,196.0);(54.901161,104.0);(55.948811,64.0);(56.044136,244.0);(56.448681,184.0);(56.51899,184.0);(56.82296,204.0);(56.940258,208.0);(57.037926,236.0);(57.179317,48.0);(57.838367,196.0);(57.848553,196.0);(58.122364,264.0);(58.494736,88.0);(58.602871,200.0);(58.969135,240.0);(59.103722,200.0);(59.746624,208.0);(59.857449,180.0);(59.888252,192.0);(60.014626,108.0);(60.362072,188.0);(60.772572,204.0);(60.870365,228.0);(61.042862,88.0);(61.352722,104.0);(61.577435,192.0);(62.043766,224.0);(62.666172,80.0);(62.928005,104.0);(62.965347,80.0);(63.00066,224.0);(63.104973,212.0);(63.236279,68.0);(63.783527,180.0);(63.845539,220.0);(64.475304,64.0);(64.513664,104.0);(64.556839,208.0);(64.849831,200.0);(64.96048,288.0);(65.005402,72.0);(65.068008,288.0);(65.277824,204.0);(65.605377,112.0);(65.629555,184.0);(65.853882,188.0);(66.310173,180.0);(66.42289,240.0);(66.823341,56.0);(66.91069,276.0);(67.087189,232.0);(67.222511,108.0);(67.325424,104.0);(67.443062,48.0);(67.631172,180.0);(67.840218,224.0);(67.880211,84.0);(68.255806,200.0);(68.729034,68.0);(70.002167,188.0);(70.280556,100.0);(70.844009,220.0);(70.865791,60.0);(71.137497,212.0);(71.27858,100.0);(72.346275,112.0);(73.367332,64.0);(73.392906,208.0);(73.633537,32.0);(74.086845,188.0);(74.689407,104.0);(74.723816,204.0);(75.082123,224.0);(75.11145,48.0);(75.591774,72.0);(75.820374,200.0);(76.023293,208.0);(76.216049,104.0);(76.294266,84.0);(76.557014,100.0);(76.930161,216.0);(76.993019,192.0);(77.017471,60.0);(77.488075,220.0);(77.52137,180.0);(78.01812,184.0);(78.354271,188.0);(79.003983,112.0);(79.085388,204.0);(79.097778,192.0);(79.166832,88.0);(79.374168,92.0);(79.407867,100.0);(79.487701,196.0);(80.514931,40.0);(81.462494,72.0);(81.599083,220.0);(81.827591,84.0);(81.8564,216.0);(82.005936,104.0);(83.036552,204.0);(83.40152,108.0);(83.454239,72.0);(83.516296,200.0);(83.601593,184.0);(83.818298,180.0);(84.051712,212.0);(84.830879,192.0);(85.091393,60.0);(85.388779,208.0);(85.470047,192.0);(85.674423,76.0);(85.947304,72.0);(86.157791,184.0);(86.438843,84.0);(86.651787,100.0);(86.683289,208.0);(86.978188,220.0);(87.13047,72.0);(87.554596,284.0);(88.679367,112.0);(88.746857,180.0);(89.038902,632.0);(89.08094,44.0);(89.603951,180.0);(90.044167,244.0);(90.342155,224.0);(90.582581,208.0);(90.715439,184.0);(90.791077,220.0);(91.053673,3160.0);(91.111122,180.0);(91.206902,180.0);(91.374252,184.0);(91.446564,44.0);(91.656059,196.0);(91.701797,64.0);(92.056671,772.0);(92.076454,188.0);(92.391167,228.0);(92.63813,236.0);(92.960258,196.0);(93.051903,280.0);(93.225281,232.0);(93.519547,216.0);(94.236954,180.0);(94.544426,336.0);(94.87178,40.0);(95.082748,200.0);(95.287117,32.0);(95.30072,96.0);(95.590454,180.0);(95.94886,80.0);(96.157585,212.0);(96.722481,268.0);(96.759682,204.0);(97.373466,64.0);(97.497246,100.0);(97.581772,188.0);(97.989197,84.0);(98.060143,228.0);(98.213943,184.0);(98.763077,224.0);(98.997749,460.0);(99.724762,60.0);(100.262154,212.0);(100.294044,184.0);(100.461555,104.0);(100.675133,216.0);(100.995544,288.0);(101.213074,212.0);(101.271149,180.0);(101.317223,44.0);(101.45752,56.0);(101.698242,180.0);(102.042435,472.0);(102.23085,260.0);(102.399971,180.0);(102.653908,116.0);(103.052574,2596.0);(103.229462,76.0);(103.358925,204.0);(104.056824,492.0);(104.49379,188.0);(104.645844,72.0);(104.725266,204.0);(104.821022,188.0);(105.067009,1168.0);(105.202438,48.0);(105.588638,180.0);(106.141472,220.0);(106.570595,180.0);(106.631218,192.0);(106.823479,188.0);(107.016937,196.0);(107.047813,1612.0);(107.103668,216.0);(107.150818,28.0);(107.266228,92.0);(107.530258,268.0);(107.614899,68.0);(107.891754,184.0);(108.05204,196.0);(108.788818,204.0);(109.108765,68.0);(109.881462,108.0);(109.998329,40.0);(110.035072,204.0);(110.493637,36.0);(110.998436,92.0);(111.044571,104.0);(111.210335,200.0);(111.292213,108.0);(111.685211,72.0);(111.704147,212.0);(111.775681,208.0);(111.855659,100.0);(111.933563,180.0);(112.055733,112.0);(112.167427,72.0);(112.563438,208.0);(113.346786,184.0);(113.705193,188.0);(114.045448,224.0);(114.079041,84.0);(114.166222,80.0);(114.790199,108.0);(115.051865,1016.0);(115.114952,268.0);(115.155151,184.0);(115.62767,88.0);(115.644791,228.0);(116.054489,216.0);(116.330742,280.0);(116.776665,116.0);(117.032852,400.0);(117.069138,752.0);(117.272934,116.0);(117.855629,64.0);(118.038811,1104.0);(118.264374,116.0);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LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(269.0458,100.0);(270.0493,15.966617);(271.052,2.56191)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(225.056,1.184904);(269.0456,100.0);(270.0489,15.729605);(271.0515,2.500148)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(181.0661,1.66066);(197.0611,2.040518);(210.0323,1.168793);(225.0561,32.088244);(226.0592,5.11834);(227.0356,2.284017);(241.0511,12.467128);(242.0541,1.568131);(269.0462,100.0);(270.0494,16.630954);(271.0521,2.459336)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(153.0706,3.635097);(154.0418,1.43454);(157.0657,1.880223);(169.0658,3.983287);(171.0449,5.431755);(179.0498,4.122563);(180.058,8.467967);(181.0657,12.18663);(182.0374,12.325905);(183.0425,2.033426);(185.0609,11.016713);(195.0453,3.871866);(196.0528,7.075209);(197.0608,24.874652);(198.064,3.509749);(199.0405,2.952646);(201.0553,1.713092);(207.0451,3.036212);(210.0323,14.373259);(211.0359,2.061281);(213.0556,13.649025);(214.059,1.977716);(223.0404,1.448468);(224.0478,16.810585);(225.0557,100.0);(226.0591,16.43454);(227.0351,13.857939);(228.04,2.284123);(240.0426,14.456825);(241.0506,49.610028);(242.054,7.938719);(269.0456,57.520891);(270.0492,9.275766);(271.0511,1.462396)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(105.035,18.070273);(115.0555,7.919688);(139.0551,9.481316);(143.0501,8.031233);(152.0628,7.808143);(153.0708,15.114334);(154.0424,17.512549);(155.0497,5.68879);(157.0658,24.037925);(167.0504,10.819855);(168.0572,12.771891);(169.0657,11.321807);(171.0451,56.999442);(172.051,7.138873);(173.0599,8.19855);(175.0399,7.083101);(179.0502,16.062465);(180.058,32.12493);(181.0656,23.535973);(182.0374,87.395427);(183.042,13.943112);(184.0522,7.863915);(185.0608,98.047964);(186.0644,12.325711);(195.0452,62.465142);(196.0527,51.979922);(197.0605,61.7401);(198.0638,9.369771);(199.0399,20.747351);(207.0446,6.079197);(210.0326,25.989961);(212.0477,14.947016);(213.0557,48.96821);(214.0594,6.469604);(223.0403,10.150586);(224.0481,62.242052);(225.0557,93.809258);(226.0589,10.875627);(227.0348,24.930284);(228.04,5.633017);(240.043,100.0);(241.0503,68.321249);(242.0531,9.648634);(269.0462,14.723926)
LC-MS/MS	LC-ESI-ITFT	negative	Not Available	View Spectrum	(268.0256,0.382691);(269.0456,100.0)
LC-MS/MS	Linear Ion Trap	negative	Not Available	View Spectrum	(181.019041,1.22494);(197.049539,1.521361);(210.006233,0.816811);(225.033892,100.0);(226.036481,6.211806);(227.036818,0.648791);(241.038139,20.861995);(242.032626,1.418025);(269.06041,29.119663);(270.041737,2.323074)
LC-MS/MS	Linear Ion Trap	negative	Not Available	View Spectrum	(181.03532,1.181218);(197.041369,1.467703);(210.052085,0.81999);(225.034448,100.0);(226.038469,4.742338);(227.023704,0.638377);(241.051948,20.783498);(242.036089,1.016102);(269.092791,39.595233);(270.030669,3.798502)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(271.0595,100.0);(272.0627,15.164149);(273.0653,2.029578)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(229.0496,1.202715);(271.0603,100.0);(272.0637,13.945595);(273.0659,1.891387)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(141.0698,1.282762);(169.0646,2.665336);(173.0597,1.866844);(197.0596,20.21367);(198.0627,2.543344);(201.0544,5.922147);(225.0542,12.849802);(226.0577,1.707885);(229.0491,7.740934);(230.0523,1.134893);(243.0646,1.053565);(253.0491,2.221729);(271.0598,100.0);(272.0633,14.476359);(273.0654,1.966656)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(115.0543,6.555324);(135.044,5.605428);(137.0235,3.131524);(141.0699,26.805846);(142.0733,2.954071);(145.0648,5.574113);(151.0542,1.5762);(152.062,1.05428);(155.0493,2.839248);(159.0803,1.096033);(168.0566,3.121086);(169.0647,42.056367);(170.0679,4.613779);(173.0595,13.914405);(174.0631,1.544885);(179.0495,1.597077);(183.0439,2.265136);(187.0386,1.409186);(196.052,1.263048);(197.0595,100.0);(198.0629,12.536534);(201.0543,11.043841);(202.058,1.336117);(203.0701,1.043841);(225.0543,53.549061);(226.0578,6.91023);(229.0494,11.283925);(230.0534,1.450939);(243.0648,2.286013);(253.0497,2.891441);(271.0601,35.010438);(272.0631,5.553236)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(115.0545,53.894298);(116.0584,5.4242);(127.0551,5.37784);(135.0443,7.058414);(141.0703,69.309226);(142.0737,8.12471);(145.065,8.147891);(151.055,7.475661);(152.062,6.223922);(155.0497,9.538711);(168.057,20.94344);(169.0649,100.0);(170.0682,10.605007);(173.0598,8.866481);(196.0517,5.667594);(197.0598,75.382476);(198.0634,9.237367);(225.0546,27.236903)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(94.875118,0.249367);(134.750002,0.104527);(134.895768,0.126437);(136.912996,0.1418);(140.953521,0.116129);(168.918039,0.216116);(172.952035,0.787752);(174.007048,0.107953);(183.034361,0.102679);(186.942042,0.78182);(192.904996,0.262296);(196.993092,6.136889);(198.02891,0.572323);(198.902771,0.106147);(200.990672,5.404893);(201.990365,0.437394);(202.942507,0.651914);(203.944374,0.09894);(208.833338,0.110085);(210.909277,0.225638);(212.929254,0.211134);(214.963869,0.936992);(215.918322,0.141991);(216.750005,0.109502);(217.000005,0.140587);(224.997005,3.456243);(225.998552,0.569885);(226.94608,0.361246);(227.992048,0.090801);(228.998738,12.89033);(229.959369,1.441377);(231.946367,0.140548);(232.940979,0.125827);(238.921895,3.794784);(240.921926,2.272922);(241.995441,0.126665);(242.974185,3.459617);(243.965328,0.375164);(244.882906,0.089543);(250.984493,0.152764);(252.931785,17.270963);(253.974216,0.659217);(254.882869,0.130453);(255.919257,0.146877);(256.902843,0.583045);(258.833339,0.094747);(258.930375,0.141647);(260.856297,0.273317);(262.250006,0.09496);(271.006774,7.100671);(272.01241,0.76366);(284.720548,0.090456)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(94.900068,0.228524);(136.918387,0.116357);(140.921646,0.111428);(144.988617,0.096522);(146.848611,0.079555);(150.937657,0.101568);(159.16667,0.082934);(161.043737,0.100125);(168.97427,0.17969);(170.940393,0.09703);(172.945575,0.68802);(174.950801,0.176607);(178.793622,0.078575);(181.000004,0.110355);(182.750004,0.082462);(183.000004,0.103008);(184.981672,0.147279);(186.947835,0.671316);(187.915196,0.092236);(191.083337,0.110399);(191.816452,0.085669);(192.907199,0.367789);(196.996373,5.755079);(197.987585,0.593486);(198.901252,0.237918);(200.983463,4.707443);(202.02944,0.369251);(202.975544,0.84863);(203.979196,0.091106);(206.951423,0.146665);(208.936612,0.203531);(211.00503,0.215519);(212.935407,0.261682);(214.94523,1.114649);(215.97809,0.223611);(216.960647,0.232387);(222.821467,0.160077);(224.996348,3.674733);(226.000241,0.60247);(226.922965,1.124062);(228.006687,0.136264);(229.003012,12.172732);(229.943522,1.355465);(230.972225,0.129077);(232.833338,0.093757);(235.080036,0.131481);(238.923102,3.566032);(240.025207,0.088995);(240.925858,1.995462);(241.986387,0.196154);(242.961014,4.280016);(243.962302,0.613738);(244.666672,0.076336);(245.000006,0.106572);(250.93376,0.115534);(252.911724,15.045095);(253.964269,0.730449);(254.966163,0.112103);(255.916673,0.283784);(256.166673,0.186364);(256.877423,0.582547);(258.995562,0.150682);(260.583339,0.090605);(260.916673,0.222987);(269.006137,0.123383);(271.003431,7.213012);(272.058391,0.791021)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(87.905476,16.652028);(101.9402,9.008717);(105.932193,43.052506);(191.877334,1.181042);(209.872522,2.435415);(210.919555,0.893674);(226.189737,1.35856);(227.822678,0.424925);(228.854057,1.844968);(238.929726,0.972934);(244.230354,5.430872);(248.873487,0.689653);(255.934774,0.5203);(270.235107,84.751623);(271.217782,6.384031);(272.848338,0.538334)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(84.949927,0.497525);(87.907486,14.568037);(101.946335,7.228264);(105.94003,36.656881);(106.943985,0.391865);(209.876515,0.523548);(210.897683,0.37937);(226.210119,0.958223);(238.973515,0.970123);(244.229953,3.915205);(245.177491,0.365636);(248.874744,0.420826);(270.249487,70.900042);(271.203398,6.252615)
LC-MS/MS	Not Available	positive	Not Available	View Spectrum	(45.282108,2.55102);(45.69828,2.869898);(45.770969,2.295918);(47.288879,1.913265);(48.156521,2.55102);(48.564857,2.806122);(48.693947,1.721939);(48.75647,2.678571);(49.544895,3.188776);(49.922489,2.423469);(50.697571,1.785714);(51.16634,2.678571);(52.605797,2.295918);(53.136959,1.147959);(54.403831,2.168367);(55.150719,2.104592);(55.335644,3.635204);(56.097824,2.232143);(56.743702,3.188776);(56.908752,2.487245);(57.642353,1.721939);(58.40955,2.104592);(60.065556,2.997449);(61.716557,3.635204);(62.247784,1.658163);(63.458103,2.232143);(65.026161,3.571429);(67.742561,3.316327);(68.397797,3.316327);(69.104156,2.104592);(70.095497,2.359694);(70.118828,2.359694);(70.664902,3.316327);(70.825623,3.316327);(70.86248,0.892857);(70.922813,2.869898);(72.554703,2.869898);(72.970673,2.295918);(73.099953,2.040816);(75.035606,1.977041);(78.132477,2.040816);(78.259201,0.510204);(78.537659,3.316327);(79.608467,2.295918);(82.135811,1.913265);(83.178131,2.295918);(83.343407,1.913265);(83.818344,3.252551);(84.459183,2.678571);(85.175919,2.742347);(85.679993,2.040816);(87.065506,2.423469);(87.625427,2.678571);(89.357353,1.84949);(89.762337,2.295918);(90.451965,2.295918);(91.053596,5.803571);(91.294411,3.762755);(91.478973,3.443878);(92.054802,2.997449);(93.225327,4.209184);(93.242622,1.211735);(93.321442,2.359694);(93.40799,3.380102);(93.563873,2.104592);(95.005646,1.147959);(96.114708,1.84949);(96.323616,3.252551);(97.067368,3.188776);(98.320541,0.765306);(98.976875,3.125);(99.244385,2.423469);(99.520195,0.701531);(100.535439,2.678571);(100.970978,2.869898);(103.054253,9.183673);(103.257828,1.913265);(105.028328,2.933673);(106.474098,0.829082);(106.673409,2.232143);(106.747429,3.380102);(107.088173,1.594388);(108.084976,2.104592);(108.260132,0.892857);(108.427948,3.571429);(108.473549,2.295918);(108.741135,2.359694);(108.820023,2.869898);(109.027748,1.977041);(109.099167,5.612245);(109.214882,2.295918);(109.541695,2.933673);(109.643799,1.84949);(109.716751,2.869898);(110.102791,2.742347);(110.608795,1.84949);(110.721863,2.742347);(111.081573,3.890306);(112.32354,1.27551);(112.581039,2.104592);(114.899048,2.104592);(115.029228,1.530612);(115.053162,36.479592);(115.276993,1.084184);(115.390282,1.27551);(115.574226,2.55102);(115.888992,2.869898);(115.951141,3.635204);(116.056183,1.530612);(116.373749,2.806122);(117.067711,2.933673);(117.34845,2.806122);(117.512375,2.933673);(118.074036,2.168367);(118.123787,2.487245);(118.398674,1.084184);(119.049301,1.977041);(119.084053,1.913265);(120.107094,2.295918);(120.185638,1.913265);(121.097198,2.742347);(121.204628,1.530612);(121.382187,3.061224);(123.041252,2.55102);(124.132118,2.869898);(125.095047,3.188776);(126.093506,2.933673);(126.142685,0.829082);(126.480469,2.806122);(127.056572,3.188776);(127.112503,0.892857);(127.635902,2.487245);(128.007202,1.977041);(128.06543,2.997449);(128.399338,2.232143);(128.485062,1.020408);(128.582092,3.507653);(129.246506,3.188776);(129.291763,1.339286);(130.591827,1.403061);(131.051697,3.125);(131.083603,4.655612);(132.051605,2.614796);(133.059433,2.742347);(133.100449,3.380102);(135.045105,9.757653);(135.079117,2.933673);(135.511703,0.765306);(136.049774,2.104592);(136.407532,2.232143);(136.458679,4.017857);(136.53775,1.147959);(137.021622,5.867347);(137.10582,3.571429);(137.366974,1.913265);(137.724121,0.829082);(137.871323,3.635204);(138.418747,2.869898);(138.976639,2.614796);(139.056427,4.783163);(139.072861,2.487245);(140.062027,3.69898);(141.069412,30.803571);(141.6763,1.466837);(142.070694,8.928571);(142.281067,1.721939);(142.982315,4.145408);(143.048965,2.678571);(143.07753,2.359694);(143.170395,0.892857);(143.4897,1.658163);(144.057709,7.142857);(144.076828,3.125);(144.480865,3.252551);(144.696274,1.147959);(144.839966,2.359694);(144.873505,2.997449);(144.990906,1.785714);(145.063553,20.02551);(145.091583,2.232143);(146.065323,3.762755);(146.87117,3.635204);(147.037659,2.806122);(147.076279,3.954082);(147.107651,2.997449);(148.411728,2.423469);(148.4384,0.637755);(149.020981,1.84949);(149.135818,3.571429);(149.283508,2.040816);(149.797073,1.977041);(150.045654,2.168367);(150.773087,2.487245);(151.049393,2.742347);(151.151718,3.635204);(151.250046,2.55102);(152.058228,4.336735);(153.066635,2.933673);(153.084122,3.890306);(153.158005,1.339286);(153.379318,1.721939);(153.44635,2.104592);(154.043594,2.933673);(155.046188,3.635204);(155.102722,1.403061);(156.05014,3.380102);(157.768921,1.785714);(157.79892,1.658163);(157.818924,2.742347);(158.186707,2.295918);(158.417099,2.614796);(158.883392,2.742347);(159.079147,1.84949);(159.403152,3.635204);(160.68483,3.507653);(160.757996,2.232143);(161.270706,2.168367);(161.609589,1.913265);(162.590286,2.168367);(162.625824,2.55102);(163.070328,2.232143);(163.126251,3.571429);(163.324585,1.721939);(163.6147,3.125);(164.897812,2.295918);(165.867935,2.232143);(165.993561,2.678571);(167.142654,7.334184);(168.059814,8.482143);(168.891037,3.316327);(169.062759,47.385204);(169.1064,2.423469);(169.15239,0.637755);(169.369904,0.829082);(169.450211,0.765306);(169.470947,1.020408);(169.504623,0.829082);(169.652374,0.765306);(169.794983,1.84949);(170.066635,14.221939);(170.267349,0.701531);(170.345276,0.765306);(170.454391,1.147959);(170.792389,1.020408);(171.107269,2.104592);(172.066727,3.188776);(172.23909,1.147959);(173.057465,15.688776);(173.167664,0.637755);(173.227921,2.55102);(173.678787,2.869898);(174.059647,6.25);(174.798019,0.956633);(175.034927,1.721939);(175.061264,2.869898);(175.775681,1.466837);(176.037018,1.020408);(176.250992,2.869898);(177.121414,3.443878);(177.497772,2.232143);(179.028473,1.84949);(179.049515,2.678571);(181.07695,4.209184);(181.240356,0.956633);(181.878662,3.316327);(182.563797,1.84949);(183.043747,5.994898);(184.051529,2.487245);(184.102631,2.614796);(185.13031,4.209184);(187.077164,2.040816);(187.968445,2.997449);(189.05336,1.211735);(191.598801,2.295918);(195.13623,3.571429);(196.054642,2.55102);(196.221588,3.762755);(197.022827,2.55102);(197.057388,59.885204);(197.410919,0.829082);(197.654739,2.997449);(198.062866,11.862245);(198.130722,2.869898);(199.059158,2.487245);(200.045166,4.846939);(200.147415,2.040816);(200.251617,1.466837);(201.054169,22.44898);(202.059189,3.571429);(202.14035,0.892857);(202.933487,1.785714);(203.030838,2.869898);(203.069717,5.867347);(203.711945,2.869898);(204.746506,1.530612);(205.085556,2.742347);(205.139725,3.316327);(207.044128,3.571429);(207.808105,1.020408);(208.043396,3.061224);(208.385223,1.403061);(209.15596,2.168367);(209.807022,3.69898);(210.031952,1.84949);(211.034088,1.594388);(213.089096,0.57398);(215.116104,2.806122);(216.314667,3.061224);(216.654373,2.104592);(219.0457,2.614796);(219.222488,1.594388);(220.497437,2.040816);(224.036118,2.614796);(225.053864,53.69898);(225.14415,0.829082);(225.460831,0.829082);(225.604309,0.57398);(225.945251,2.55102);(226.057297,14.795918);(227.058044,2.869898);(227.379868,1.020408);(228.062424,2.933673);(229.046417,28.762755);(229.607025,0.446429);(229.923813,1.785714);(230.051102,4.40051);(231.46257,2.423469);(240.481796,1.084184);(242.805405,2.742347);(243.062134,2.933673);(247.664642,1.721939);(250.208344,2.104592);(252.033112,1.84949);(252.730225,3.125);(253.050598,6.122449);(254.089493,1.977041);(254.962738,2.487245);(257.304016,2.55102);(265.818054,2.742347);(267.755646,2.423469);(268.717285,2.806122);(270.053406,1.658163);(270.164642,1.466837);(270.21698,2.232143);(270.583557,0.765306);(270.816071,2.614796);(270.861267,3.252551);(270.947083,1.020408);(271.059143,100.0);(271.114197,1.84949);(271.248596,0.765306);(271.346954,0.510204);(271.553528,0.765306);(271.983368,1.084184);(272.063202,12.818878);(272.315033,1.721939);(273.089691,3.507653);(273.432892,0.829082);(273.67981,0.956633);(273.795044,0.510204);(274.220062,3.443878);(275.246094,0.892857);(276.581787,1.211735);(282.869995,0.956633);(288.978455,1.020408);(293.78598,1.084184);(308.81015,1.721939);(310.979004,2.487245);(338.640503,0.701531);(354.348541,0.892857);(356.26947,1.785714);(406.848724,0.318878);(595.598083,1.913265);(624.721558,0.829082);(706.881042,0.318878);(932.396301,0.637755);(951.412109,1.403061);(1046.574097,3.188776);(1155.826416,2.997449);(1160.778198,2.869898);(1194.946045,2.487245);(1211.911011,3.252551);(1215.003296,2.678571);(1224.109009,3.061224);(1238.566528,1.977041);(1250.383789,2.806122);(1308.755615,3.571429);(1310.14563,2.869898);(1321.980347,2.869898);(1322.040894,2.742347);(1328.450684,2.678571);(1336.930298,3.061224);(1339.974121,1.977041);(1346.101318,2.678571);(1347.613403,3.635204);(1349.338257,2.168367);(1352.908569,2.806122);(1365.471313,1.785714);(1384.490845,3.125);(1402.092041,2.997449);(1421.048096,2.869898);(1425.884155,2.487245);(1427.056885,2.678571);(1432.950317,2.742347);(1442.633423,2.997449);(1447.710571,0.765306);(1450.453369,2.040816);(1460.758179,1.658163);(1465.356567,0.637755);(1466.34729,2.614796);(1470.511719,3.443878);(1482.580688,2.423469);(1488.933228,2.040816)
LC-MS/MS	Not Available	positive	Not Available	View Spectrum	(86.522064,0.285449);(89.03624,0.210767);(90.996864,0.253917);(91.017776,0.424854);(91.055206,0.39996);(95.004883,0.265534);(106.046883,0.267193);(108.491341,0.338555);(109.608337,0.313662);(115.05407,8.61325);(116.05648,0.219065);(117.063911,0.464684);(125.039108,0.277151);(127.050705,0.914432);(128.057785,0.710303);(129.964127,0.177576);(135.043686,1.945035);(137.020462,0.658856);(139.048309,0.31864);(140.062088,0.690388);(141.026718,0.219065);(141.06842,13.590348);(142.070358,1.045539);(144.057495,0.247278);(145.065521,1.108603);(151.048401,0.222384);(152.060745,0.512812);(153.066895,0.277151);(154.045776,0.363449);(155.048462,0.924389);(157.062088,0.326938);(159.079636,0.343534);(160.076233,0.275491);(168.058578,2.544145);(168.408951,0.376726);(169.064438,15.527084);(170.063797,2.154142);(171.055923,0.283789);(173.036453,0.675451);(173.059875,0.76175);(174.060577,1.571628);(174.943268,0.297066);(175.06395,0.265534);(179.05072,0.582515);(183.030991,0.225704);(185.038406,0.31864);(191.188873,0.468003);(191.949921,0.356811);(193.76918,0.144384);(196.044403,0.258895);(197.059814,24.371017);(197.384598,0.630643);(198.063187,1.890268);(201.053543,6.032594);(207.04628,0.685409);(211.036911,0.330258);(213.051743,0.371747);(225.055008,13.907329);(225.678635,0.20081);(226.060074,1.530138);(227.791107,0.290428);(229.048874,3.481811);(230.045776,0.215746);(235.38063,0.170937);(236.006851,0.248938);(243.055511,0.215746);(252.046631,0.156001);(253.051392,1.740905);(260.889526,0.192512);(269.917084,0.12115);(269.976715,0.512812);(270.297882,0.23898);(270.454529,0.15932);(270.654694,0.184214);(271.059235,100.0);(271.248871,0.424854);(271.50235,0.197491);(271.564514,0.137746);(271.614441,0.250597);(272.063446,6.606811);(274.045563,0.210767);(276.443207,0.323619);(281.04776,0.167618)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(53.0022,2.06);(55.0179,3.13);(63.0229,2.03);(65.0386,27.29);(67.0178,46.57);(68.9971,80.48);(79.0178,3.8);(81.0335,4.54);(83.0128,3.79);(85.0284,1.33);(89.0386,4.32);(91.0542,100.0);(92.9971,1.24);(95.0491,1.73);(97.0284,8.37);(111.044,2.85);(115.0542,13.45);(119.0492,41.76);(121.0284,25.17);(125.0235,2.85);(128.0621,1.47);(131.0492,3.83);(139.0542,1.11);(141.0699,8.53);(145.0284,29.9);(152.0622,1.01);(153.0183,76.74);(155.0491,5.52);(163.0388,2.87);(168.057,3.3);(169.0649,3.97);(171.0288,5.57);(173.0598,1.03);(187.0389,1.26);(197.0599,2.84);(243.0652,1.81);(271.0599,2.73)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(225.056,1.18);(269.0456,100.0);(270.0489,15.73);(271.0515,2.5)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(269.0458,100.0);(270.0493,15.97);(271.052,2.56)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(181.0661,1.66);(197.0611,2.04);(210.0323,1.17);(225.0561,32.09);(226.0592,5.12);(227.0356,2.28);(241.0511,12.47);(242.0541,1.57);(269.0462,100.0);(270.0494,16.63);(271.0521,2.46)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(269.0433,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(67.0178,7.31);(68.9971,4.3);(91.0543,6.35);(119.0492,25.03);(121.0284,6.8);(129.0182,1.82);(141.0699,1.08);(145.0284,5.94);(153.0183,45.64);(163.039,4.13);(169.065,1.03);(171.0288,9.02);(185.0447,1.14);(187.0392,1.73);(197.06,1.22);(225.0548,2.16);(229.0497,2.23);(243.0652,3.43);(271.0602,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(65.0385,5.76);(67.0178,33.16);(68.997,33.25);(79.0178,1.08);(81.0335,2.04);(83.0127,1.68);(85.0284,1.03);(91.0542,47.46);(95.049,1.28);(97.0283,3.01);(111.0076,2.58);(115.0542,3.8);(119.0491,60.07);(121.0283,21.62);(125.0233,2.62);(127.0387,1.31);(129.018,3.04);(131.0491,2.83);(141.0698,5.8);(145.0284,21.27);(153.0181,100.0);(155.0491,2.97);(157.0648,1.03);(163.0389,6.9);(168.0568,1.1);(169.0648,5.24);(171.0287,14.85);(185.0444,1.68);(187.0389,3.01);(197.0596,3.69);(225.0546,2.75);(229.0495,3.11);(243.0651,6.03);(253.049,1.41);(271.06,32.19)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(225.054,14.58);(241.0472,3.01);(269.0441,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(105.035,18.07);(115.0555,7.92);(139.0551,9.48);(143.0501,8.03);(152.0628,7.81);(153.0708,15.11);(154.0424,17.51);(155.0497,5.69);(157.0658,24.04);(167.0504,10.82);(168.0572,12.77);(169.0657,11.32);(171.0451,57.0);(172.051,7.14);(173.0599,8.2);(175.0399,7.08);(179.0502,16.06);(180.058,32.12);(181.0656,23.54);(182.0374,87.4);(183.042,13.94);(184.0522,7.86);(185.0608,98.05);(186.0644,12.33);(195.0452,62.47);(196.0527,51.98);(197.0605,61.74);(198.0638,9.37);(199.0399,20.75);(207.0446,6.08);(210.0326,25.99);(212.0477,14.95);(213.0557,48.97);(214.0594,6.47);(223.0403,10.15);(224.0481,62.24);(225.0557,93.81);(226.0589,10.88);(227.0348,24.93);(228.04,5.63);(240.043,100.0);(241.0503,68.32);(242.0531,9.65);(269.0462,14.72)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(269.0458,100.0);(270.0493,16.02);(271.052,2.6)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(153.0706,3.64);(154.0418,1.43);(157.0657,1.88);(169.0658,3.98);(171.0449,5.43);(179.0498,4.12);(180.058,8.47);(181.0657,12.19);(182.0374,12.33);(183.0425,2.03);(185.0609,11.02);(195.0453,3.87);(196.0528,7.08);(197.0608,24.87);(198.064,3.51);(199.0405,2.95);(201.0553,1.71);(207.0451,3.04);(210.0323,14.37);(211.0359,2.06);(213.0556,13.65);(214.059,1.98);(223.0404,1.45);(224.0478,16.81);(225.0557,100.0);(226.0591,16.43);(227.0351,13.86);(228.04,2.28);(240.0426,14.46);(241.0506,49.61);(242.054,7.94);(269.0456,57.52);(270.0492,9.28);(271.0511,1.46)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(269.0456,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(269.0454,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(119.0492,1.73);(153.0182,4.74);(271.0601,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(271.0601,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(63.024,2.95);(65.0033,9.32);(77.0397,3.19);(89.0397,6.91);(91.019,5.12);(103.0552,1.08);(105.0346,43.11);(113.0397,2.48);(115.0553,16.66);(117.0347,1.94);(127.0553,3.55);(129.071,1.41);(130.0425,1.73);(131.0503,5.21);(133.0659,5.1);(139.0553,9.95);(141.0711,3.65);(143.0503,9.14);(151.0552,1.68);(152.0632,7.21);(153.071,10.26);(154.0425,22.0);(155.0503,5.03);(156.058,1.0);(157.0659,23.36);(158.0372,1.67);(159.0451,5.2);(161.0609,5.02);(167.0502,12.07);(168.0581,8.45);(169.066,7.44);(170.0372,1.38);(171.0452,49.63);(172.0529,1.94);(173.0609,5.05);(175.04,5.33);(178.0424,3.64);(179.0503,15.63);(180.0581,20.37);(181.066,11.3);(182.0374,100.0);(183.045,5.86);(184.053,5.86);(185.0608,67.79);(187.0403,3.58);(195.0451,75.02);(196.0529,34.61);(197.0608,26.51);(198.0323,4.91);(199.0401,8.58);(201.0554,1.28);(207.0452,3.52);(210.0323,13.26);(211.0401,4.59);(212.048,10.0);(213.0557,17.13);(223.0402,5.97);(224.0479,32.3);(225.0558,18.01);(226.0269,2.03);(227.035,5.92);(240.0428,50.75);(241.0508,13.58);(256.0376,3.75)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(153.0706,3.6);(154.0418,1.4);(157.0657,1.9);(169.0658,4.0);(171.0449,5.41);(179.0498,4.1);(180.058,8.51);(181.0657,12.21);(182.0374,12.31);(183.0425,2.0);(185.0609,11.01);(195.0453,3.9);(196.0528,7.11);(197.0608,24.82);(198.064,3.5);(199.0405,2.9);(201.0553,1.7);(207.0451,3.0);(210.0323,14.41);(211.0359,2.1);(213.0556,13.61);(214.059,2.0);(223.0404,1.4);(224.0478,16.82);(225.0557,100.0);(226.0591,16.42);(227.0351,13.81);(228.04,2.3);(240.0426,14.41);(241.0506,49.65);(242.054,7.91);(269.0456,57.56);(270.0492,9.31);(271.0511,1.5)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(105.0357,12.44);(106.0345,2.48);(113.0402,1.52);(115.0539,10.68);(117.3927,1.59);(126.0475,3.11);(129.0726,1.33);(131.0474,2.06);(133.024,2.58);(136.8838,1.82);(139.0553,4.88);(141.0676,3.47);(142.0369,1.03);(143.0497,2.39);(152.0626,7.5);(153.069,12.37);(154.0426,16.98);(155.0485,9.55);(156.0588,2.76);(157.0648,14.4);(159.0432,2.56);(166.0452,1.24);(167.0523,8.59);(168.0581,5.98);(169.0704,10.02);(170.0378,2.66);(171.0466,25.8);(172.0488,13.81);(173.0539,4.66);(174.0627,1.23);(175.0386,3.74);(178.0418,3.22);(179.0507,20.6);(180.0574,26.06);(181.0648,31.87);(182.0387,95.42);(185.0616,70.56);(187.5742,1.35);(194.3908,1.23);(195.0457,41.31);(196.0516,40.18);(197.0609,70.83);(197.7068,1.23);(198.4118,1.16);(199.0402,9.71);(200.0435,4.02);(201.0515,1.25);(202.0656,1.52);(207.0428,7.09);(210.0324,34.78);(212.0462,5.37);(213.0563,30.25);(215.0653,3.99);(223.0378,4.62);(224.0477,47.81);(225.0546,100.0);(227.0381,21.46);(239.0367,2.3);(240.0452,44.72);(241.0504,66.12);(256.1623,1.35);(268.0384,3.92);(269.0469,20.83)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(115.0543,6.51);(135.044,5.61);(137.0235,3.1);(141.0699,26.83);(142.0733,3.0);(145.0648,5.61);(151.0542,1.6);(152.062,1.1);(155.0493,2.8);(159.0803,1.1);(168.0566,3.1);(169.0647,42.04);(170.0679,4.6);(173.0595,13.91);(174.0631,1.5);(179.0495,1.6);(183.0439,2.3);(187.0386,1.4);(196.052,1.3);(197.0595,100.0);(198.0629,12.51);(201.0543,11.01);(202.058,1.3);(203.0701,1.0);(225.0543,53.55);(226.0578,6.91);(229.0494,11.31);(230.0534,1.4);(243.0648,2.3);(253.0497,2.9);(271.0601,35.04);(272.0631,5.51)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(115.0545,53.89);(116.0584,5.42);(127.0551,5.38);(135.0443,7.06);(141.0703,69.31);(142.0737,8.12);(145.065,8.15);(151.055,7.48);(152.062,6.22);(155.0497,9.54);(168.057,20.94);(169.0649,100.0);(170.0682,10.61);(173.0598,8.87);(196.0517,5.67);(197.0598,75.38);(198.0634,9.24);(225.0546,27.24)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(271.0602,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(105.035,18.12);(115.0555,7.91);(139.0551,9.51);(143.0501,8.01);(152.0628,7.81);(153.0708,15.12);(154.0424,17.52);(155.0497,5.71);(157.0658,24.02);(167.0504,10.81);(168.0572,12.81);(169.0657,11.31);(171.0451,56.96);(172.051,7.11);(173.0599,8.21);(175.0399,7.11);(179.0502,16.02);(180.058,32.13);(181.0656,23.52);(182.0374,87.39);(183.042,13.91);(184.0522,7.91);(185.0608,98.0);(186.0644,12.31);(195.0452,62.46);(196.0527,51.95);(197.0605,61.76);(198.0638,9.41);(199.0399,20.72);(207.0446,6.11);(210.0326,26.03);(212.0477,14.91);(213.0557,48.95);(214.0594,6.51);(223.0403,10.11);(224.0481,62.26);(225.0557,93.79);(226.0589,10.91);(227.0348,24.92);(228.04,5.61);(240.043,100.0);(241.0503,68.37);(242.0531,9.61);(269.0462,14.71)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(65.0033,1.9);(89.0397,2.04);(91.0189,2.57);(105.0346,19.88);(115.0553,3.17);(131.0502,1.12);(133.0295,2.19);(139.0554,4.48);(141.0711,2.18);(143.0502,2.83);(152.0632,5.36);(153.071,12.67);(154.0425,8.56);(155.0502,2.59);(157.0658,10.75);(159.045,1.51);(161.0608,1.72);(167.0502,3.58);(168.0581,4.3);(169.0659,9.58);(171.0452,30.2);(172.0533,1.03);(173.0608,3.13);(175.0401,2.46);(179.0503,14.05);(180.0581,29.79);(181.0659,33.19);(182.0374,70.48);(183.0452,3.44);(184.0532,1.54);(185.0608,45.1);(186.0325,1.32);(187.04,1.69);(195.0451,25.32);(196.053,27.39);(197.0608,54.22);(198.0324,2.14);(199.04,7.54);(201.0558,1.89);(207.0451,7.75);(210.0322,30.88);(211.0402,1.33);(212.0481,4.76);(213.0558,25.62);(223.0402,3.59);(224.048,39.43);(225.0558,100.0);(226.0269,1.77);(227.0351,16.09);(240.0429,41.03);(241.0507,44.94);(256.0378,4.65);(268.0377,1.25);(269.0456,16.5)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(229.0496,1.2);(271.0603,100.0);(272.0637,13.95);(273.0659,1.89)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(271.0595,100.0);(272.0627,15.16);(273.0653,2.03)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(105.0345,1.51);(153.071,2.89);(169.0658,2.77);(171.0452,2.47);(179.0502,1.88);(180.0581,7.74);(181.0659,15.89);(182.0373,9.07);(185.0608,5.15);(195.045,1.75);(196.053,3.26);(197.0607,19.61);(199.04,1.03);(207.0452,2.95);(210.0322,12.61);(213.0556,6.98);(224.048,9.81);(225.0557,100.0);(227.0349,8.28);(240.0428,5.73);(241.0506,37.06);(269.0455,54.89)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(141.0698,1.3);(169.0646,2.7);(173.0597,1.9);(197.0596,20.22);(198.0627,2.5);(201.0544,5.91);(225.0542,12.81);(226.0577,1.7);(229.0491,7.71);(230.0523,1.1);(243.0646,1.1);(253.0491,2.2);(271.0598,100.0);(272.0633,14.51);(273.0654,2.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(225.0557,1.93);(269.0455,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(141.0698,1.28);(169.0646,2.67);(173.0597,1.87);(197.0596,20.21);(198.0627,2.54);(201.0544,5.92);(225.0542,12.85);(226.0577,1.71);(229.0491,7.74);(230.0523,1.13);(243.0646,1.05);(253.0491,2.22);(271.0598,100.0);(272.0633,14.48);(273.0654,1.97)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(115.0543,6.56);(135.044,5.61);(137.0235,3.13);(141.0699,26.81);(142.0733,2.95);(145.0648,5.57);(151.0542,1.58);(152.062,1.05);(155.0493,2.84);(159.0803,1.1);(168.0566,3.12);(169.0647,42.06);(170.0679,4.61);(173.0595,13.91);(174.0631,1.54);(179.0495,1.6);(183.0439,2.27);(187.0386,1.41);(196.052,1.26);(197.0595,100.0);(198.0629,12.54);(201.0543,11.04);(202.058,1.34);(203.0701,1.04);(225.0543,53.55);(226.0578,6.91);(229.0494,11.28);(230.0534,1.45);(243.0648,2.29);(253.0497,2.89);(271.0601,35.01);(272.0631,5.55)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(181.066,2.01);(197.0608,2.35);(210.0324,1.27);(225.0558,34.79);(227.035,1.28);(241.0507,10.27);(269.0456,100.0)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(41.03912516,0.0465781501);(43.01838972,0.0296394848);(65.03912516,0.0007467482);(67.01838972,0.0559109009);(68.99765427,0.0286812032);(91.01838972,0.0002851252);(92.99765427,0.000636915);(139.0395191,0.0000006698);(163.0395191,0.0001683243);(165.0187836,0.0001155965);(187.0395191,0.0002504925);(203.0708192,0.0038367838);(211.0395191,0.0016052657);(213.0187836,0.000723742);(229.0500838,0.1753724576);(231.0293483,0.01972725);(237.0187836,0.0110052823);(238.9980482,0.00061425);(253.0500838,2.185249877);(255.0293483,0.7857001265);(271.0606485,96.65315135)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(41.03912516,0.9836621792);(43.01838972,0.082412114);(65.03912516,0.0454290225);(67.01838972,0.1413204993);(68.99765427,0.2021537365);(91.01838972,0.0806963554);(92.99765427,0.0474698417);(139.0395191,0.0196977653);(163.0395191,0.0078525655);(165.0187836,0.0092069788);(187.0395191,0.0177172886);(203.0708192,0.096248648);(211.0395191,0.0537687352);(213.0187836,0.0172684696);(229.0500838,3.21392465);(231.0293483,0.154875477);(237.0187836,0.0941045146);(238.9980482,0.0089257287);(253.0500838,4.354057715);(255.0293483,2.189101881);(271.0606485,88.18010583)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03912516,1.351441234);(43.01838972,3.049184363);(65.03912516,1.7972868);(67.01838972,10.86758571);(68.99765427,3.078111473);(91.01838972,1.292205261);(92.99765427,1.456212661);(139.0395191,0.0256500737);(163.0395191,0.3460377831);(165.0187836,0.3107479762);(187.0395191,1.436513503);(203.0708192,0.5127271367);(211.0395191,5.015192456);(213.0187836,2.518683027);(229.0500838,6.899052644);(231.0293483,0.2111982414);(237.0187836,11.0272203);(238.9980482,0.2130145095);(253.0500838,23.31762905);(255.0293483,13.29157046);(271.0606485,11.98273534)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.1528257408);(39.0234751,0.0240094675);(41.00273965,0.0430554073);(63.0234751,0.0008491834);(65.00273965,0.0030536907);(135.0446045,0.0000002662);(159.0446045,0.000025379);(161.023869,0.0000905921);(185.023869,0.0002839529);(187.0031336,0.0000110514);(201.0551691,0.0206774286);(203.0344337,0.0036797076);(211.0031336,0.000109788);(227.0344337,0.3329262256);(229.0136983,0.0355991694);(235.0031336,0.002296486);(251.0344337,0.7870330084);(253.0136983,0.1382043194);(269.0449984,98.45526914)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,0.1415032538);(39.0234751,0.124060496);(41.00273965,0.1394658422);(63.0234751,0.0096920384);(65.00273965,0.0221902112);(135.0446045,0.0006813643);(159.0446045,0.0104494956);(161.023869,0.0084894303);(185.023869,0.0074815668);(187.0031336,0.0002889474);(201.0551691,0.0587449412);(203.0344337,0.0160838128);(211.0031336,0.0029065955);(227.0344337,2.393762085);(229.0136983,0.1092194386);(235.0031336,0.0043466803);(251.0344337,1.931805954);(253.0136983,0.490126558);(269.0449984,94.52870129)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(17.00273965,0.503499392);(39.0234751,1.300185005);(41.00273965,14.21334853);(63.0234751,0.3170100723);(65.00273965,4.24621956);(135.0446045,0.445815978);(159.0446045,3.237103915);(161.023869,2.051258706);(185.023869,1.71452065);(187.0031336,0.2277506457);(201.0551691,1.780159781);(203.0344337,0.5894714481);(211.0031336,1.634400015);(227.0344337,17.16463136);(229.0136983,2.103520845);(235.0031336,2.595508942);(251.0344337,5.655614495);(253.0136983,13.0178306);(269.0449984,27.20215006)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(107.05024,13.47);(107.05024,13.47);(107.05024,13.47);(107.05024,13.47);(107.05024,13.47);(135.00877,32.33);(135.00877,32.33);(135.00877,32.33);(135.00877,32.33);(201.05572,9.19);(201.05572,9.19);(201.05572,9.19);(227.03498,100.0);(227.03498,100.0);(227.03498,100.0);(227.03498,100.0);(227.03498,100.0);(227.03498,100.0);(227.03498,100.0);(227.03498,100.0);(227.03498,100.0);(227.03498,100.0);(227.03498,100.0);(229.01425,8.04);(229.01425,8.04);(229.01425,8.04);(229.01425,8.04);(229.01425,8.04);(229.01425,8.04);(269.04555,29.11);(269.04555,29.11);(269.04555,29.11);(269.04555,29.11);(269.04555,29.11);(269.04555,29.11);(269.04555,29.11);(269.04555,29.11);(269.04555,29.11)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(65.03858,17.83);(65.03858,17.83);(79.05423,14.28);(91.05423,14.75);(95.01276,13.67);(95.01276,13.67);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0);(133.02841,20.62);(135.04406,83.98);(135.04406,83.98);(135.04406,83.98);(137.02332,21.32);(137.02332,21.32);(137.02332,21.32);(137.02332,21.32);(137.02332,21.32);(137.02332,21.32);(137.02332,21.32);(137.02332,21.32);(161.02332,14.64);(161.02332,14.64);(161.02332,14.64);(161.02332,14.64);(163.03897,16.07);(185.05971,12.9);(185.05971,12.9);(187.03897,38.96);(187.03897,38.96);(187.03897,38.96);(187.03897,38.96);(187.03897,38.96);(187.03897,38.96);(187.03897,38.96);(187.03897,38.96);(201.05462,45.68);(201.05462,45.68);(201.05462,45.68);(201.05462,45.68);(201.05462,45.68);(201.05462,45.68);(201.05462,45.68);(203.03389,46.2);(203.03389,46.2);(203.03389,46.2);(203.03389,46.2);(229.04954,25.88);(229.04954,25.88);(229.04954,25.88);(229.04954,25.88);(229.04954,25.88);(229.04954,25.88);(229.04954,25.88);(229.04954,25.88);(231.0288,17.45);(231.0288,17.45);(243.06519,43.72);(243.06519,43.72);(243.06519,43.72);(243.06519,43.72);(243.06519,43.72);(243.06519,43.72);(243.06519,43.72);(243.06519,43.72);(243.06519,43.72);(243.06519,43.72);(253.04954,30.48);(253.04954,30.48);(253.04954,30.48);(253.04954,30.48);(253.04954,30.48);(253.04954,30.48);(253.04954,30.48);(253.04954,30.48);(253.04954,30.48);(253.04954,30.48);(253.04954,30.48);(253.04954,30.48);(253.04954,30.48);(253.04954,30.48);(253.04954,30.48);(253.04954,30.48);(269.04445,13.43);(269.04445,13.43);(269.04445,13.43)

Food Sources

	Name	Group
	Garden rhubarb	Vegetables, Other vegetables	Publications	Show
	rhubarb	Vegetables, Other vegetables	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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Showing entry for Emodin