PhytoHub: Showing entry for Coumestrol

Coumestrol

Identification

PhytoHub ID

PHUB000221

Name

Coumestrol

Systematic Name

Not Available

Synonyms

7,12-Dihydroxycoumestan
Chrysanthin

CAS Number

Not Available

Average Mass

268.224

Monoisotopic Mass

268.037173358

Chemical Formula

C₁₅H₈O₅

IUPAC Name

5,14-dihydroxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-9-one

InChI Key

ZZIALNLLNHEQPJ-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H

SMILES

OC1=CC2=C(C=C1)C1=C(O2)C2=C(OC1=O)C=C(O)C=C2

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 2.81e-01 g/l
LogS (ALOGPS): -2.98
LogP (ALOGPS): 2.43
Hydrogen Acceptors: 3
Hydrogen Donors: 2
Rotatable Bond Count: 0
Polar Surface Area: 79.9
Refractivity: 69.61950000000002
Polarizability: 26.402221786601075
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -3.0531035874615458
pKa (strongest acidic): 7.110949661337142
Number of Rings: 4
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

Taxonomy as Food Phytochemical

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

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Isoflavonoids
Super-class: Phenylpropanoids and polyketides
Sub-class: Coumestans
Direct Parent Name: Coumestans
Alternative Parent Names: ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "Angular furanocoumarins", "Benzofurans", "Furans", "Furopyrans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives"]
External Descriptor Annotations: ["Coumestan flavonoids", "Coumestanes", "an isoflavone", "coumestans", "delta-lactone", "polyphenol"]
Substituent Names: ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "Angular furanocoumarin", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzofuran", "Benzopyran", "Coumarin", "Coumestan", "Furan", "Furanocoumarin", "Furopyran", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,1.078301503);(104.0256639,1.483374716);(194.0362272,1.317610331);(195.0440518,1.707933435);(196.0518764,1.76555379);(210.0311413,1.160284712);(211.0389659,2.14906119);(212.0104062,1.316014563);(212.0467905,1.76391472);(214.0260554,1.77943148);(216.0417046,1.114949438);(224.0104062,2.124849313);(224.0467905,11.29321275);(225.0501741,1.796069436);(226.0260554,3.525092545);(227.03388,1.679086223);(236.0104062,3.081661574);(237.0182308,2.487275493);(238.0260554,4.383643838);(239.03388,3.411491887);(240.0053203,2.443671768);(240.0417046,15.78501962);(241.0450901,2.516363019);(242.0209695,1.630229701);(250.0260554,1.541367653);(251.03388,1.400989841);(252.0053203,2.184315952);(253.0131449,2.025362524);(267.0287941,1.818600902);(268.0366187,15.5726079);(269.0400041,2.662658186)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,0.8909216759);(73.04679982,11.92329875);(74.04796012,1.020231799);(89.04171392,1.166981302);(115.0573631,1.205187648);(189.036628,1.918191623);(204.0601018,1.040436722);(205.0679264,2.303368383);(295.0421054,1.288292276);(296.04993,1.02702787);(298.0655792,1.464906307);(299.0734038,1.737661923);(310.0655792,1.245269844);(311.0734038,4.218569022);(312.0760076,1.032202922);(323.0734038,0.9924372861);(325.0526687,3.470566626);(338.0604933,1.02208763);(339.0683179,3.201865366);(340.0761425,2.505006975);(341.0839671,2.185720986);(353.1023643,3.139279667);(354.1045464,0.999007215);(368.1258381,0.9527030485);(369.0608941,0.8993749332);(369.0972784,2.631178733);(384.0843679,1.310067895);(396.0843679,1.025500846);(397.0921925,5.690295299);(398.094419,1.878775559);(412.1156663,1.263068755)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(194.0362272,0.8602931079);(195.0440518,1.218693077);(196.0518764,1.208515915);(210.0311413,0.7813406222);(211.0389659,1.393613204);(212.0104062,1.243925497);(212.0467905,1.349369509);(213.0182308,1.160942901);(214.0260554,1.419882714);(216.0417046,0.8925663885);(224.0104062,1.573742352);(224.0467905,7.675093538);(225.0501741,1.220644756);(226.0260554,3.352166846);(227.03388,1.480815291);(236.0104062,2.232731435);(237.0182308,1.88722642);(238.0260554,3.094951011);(239.03388,2.776678992);(240.0053203,1.925065446);(240.0417046,9.79925751);(241.0450901,1.562144984);(242.0209695,1.410754905);(243.0287941,0.8719124645);(250.0260554,1.333856189);(251.03388,1.212377181);(252.0053203,1.941565526);(253.0131449,1.827280086);(267.0287941,1.07753065);(268.0366187,14.61560024);(269.0400041,2.499025715)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(239.0349,101.0);(240.0386,14.0);(241.0491,18.0);(255.0293,74.0);(256.0334,13.0);(267.0298,636.0);(268.033,89.0);(269.0456,999.0);(270.0486,136.0);(271.0509,18.0);(285.0391,15.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(239.0349,101.0);(240.0386,14.0);(241.0491,18.0);(255.0293,74.0);(256.0334,13.0);(267.0298,636.0);(268.033,89.0);(269.0456,999.0);(270.0486,136.0);(271.0509,18.0);(285.0391,15.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(135.0163,31.0);(182.049,29.0);(183.0576,23.0);(195.0573,24.0);(211.054,78.0);(222.0459,28.0);(223.0522,43.0);(238.0412,25.0);(239.0486,216.0);(266.0372,629.0);(267.045,999.0);(268.0493,135.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(135.0175,77.0);(141.0424,62.0);(166.0519,45.0);(167.0614,118.0);(182.0478,109.0);(183.0532,41.0);(195.0569,50.0);(210.045,60.0);(211.0542,160.0);(222.0441,137.0);(223.0522,132.0);(237.0331,55.0);(238.0397,41.0);(239.0487,113.0);(265.0277,49.0);(266.0373,999.0);(267.0414,324.0);(268.048,45.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(135.0175,77.0);(141.0424,62.0);(166.0519,45.0);(167.0614,118.0);(182.0478,109.0);(183.0532,41.0);(195.0569,50.0);(210.045,60.0);(211.0542,160.0);(222.0441,137.0);(223.0522,132.0);(237.0331,55.0);(238.0397,41.0);(239.0487,113.0);(265.0277,49.0);(266.0373,999.0);(267.0414,324.0);(268.048,45.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(127.0249,279.0);(127.0329,162.0);(138.0573,257.0);(139.0628,188.0);(165.0453,193.0);(166.0544,319.0);(167.0694,173.0);(178.0519,208.0);(182.0484,853.0);(183.0499,168.0);(194.0498,246.0);(195.0544,250.0);(211.0562,162.0);(222.0435,372.0);(223.0491,188.0);(237.0302,297.0);(239.041,206.0);(265.0349,264.0);(266.0378,999.0);(383.1255,182.0);(519.2007,235.0);(532.0093,204.0);(981.6494,332.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(223.0523,10.0);(239.0491,30.0);(266.0368,110.0);(267.0457,999.0);(268.0482,136.0);(269.0479,12.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(239.0507,8.0);(266.0365,36.0);(267.0456,999.0);(268.0493,132.0);(269.0545,7.0);(1132.7605,8.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(135.0163,31.0);(182.049,29.0);(183.0576,23.0);(195.0573,24.0);(211.054,78.0);(222.0459,28.0);(223.0522,43.0);(238.0412,25.0);(239.0486,216.0);(266.0372,629.0);(267.045,999.0);(268.0493,135.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(135.0175,77.0);(141.0424,62.0);(166.0519,45.0);(167.0614,118.0);(182.0478,109.0);(183.0532,41.0);(195.0569,50.0);(210.045,60.0);(211.0542,160.0);(222.0441,137.0);(223.0522,132.0);(237.0331,55.0);(238.0397,41.0);(239.0487,113.0);(265.0277,49.0);(266.0373,999.0);(267.0414,324.0);(268.048,45.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(266.0215,67.0);(267.0299,999.0);(268.0327,162.0);(269.0347,16.0);(281.0083,15.0);(535.0665,14.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(127.0249,279.0);(127.0329,162.0);(138.0573,257.0);(139.0628,188.0);(165.0453,193.0);(166.0544,319.0);(167.0694,173.0);(178.0519,208.0);(182.0484,853.0);(183.0499,168.0);(194.0498,246.0);(195.0544,250.0);(211.0562,162.0);(222.0435,372.0);(223.0491,188.0);(237.0302,297.0);(239.041,206.0);(265.0349,264.0);(266.0378,999.0);(383.1255,182.0);(519.2007,235.0);(532.0093,204.0);(981.6494,332.0)
LC-MS/MS	LC-ESI-qTof	Positive	Not Available	View Spectrum	(45.0574,172.0);(45.264717,56.0);(45.378605,144.0);(45.575909,172.0);(45.661942,72.0);(45.696915,152.0);(45.963699,44.0);(46.275925,156.0);(46.290947,172.0);(46.5797,160.0);(46.771427,160.0);(47.085014,108.0);(47.484646,136.0);(47.595798,156.0);(47.657608,84.0);(47.836395,108.0);(48.174244,100.0);(48.353996,160.0);(48.402447,152.0);(48.528538,164.0);(48.590946,80.0);(48.667282,136.0);(49.087502,252.0);(49.724022,112.0);(49.820908,176.0);(49.885551,172.0);(50.466396,88.0);(50.800625,172.0);(50.864479,160.0);(50.895714,176.0);(50.945423,156.0);(51.101807,144.0);(51.342537,168.0);(51.665344,172.0);(51.891624,136.0);(52.175888,76.0);(52.242043,108.0);(52.342789,164.0);(52.494091,156.0);(52.638393,124.0);(53.147907,96.0);(53.632175,164.0);(54.172832,140.0);(54.549961,56.0);(54.638199,140.0);(54.654381,152.0);(54.980042,164.0);(55.281509,148.0);(55.348122,172.0);(55.4533,68.0);(55.46664,156.0);(55.674355,172.0);(55.794708,156.0);(55.843781,276.0);(56.01495,132.0);(56.165501,56.0);(56.441784,176.0);(56.588413,52.0);(56.76672,168.0);(57.036961,168.0);(57.393757,136.0);(57.87727,164.0);(57.887871,32.0);(58.072762,92.0);(59.027626,152.0);(59.052097,152.0);(59.349178,92.0);(59.591686,136.0);(59.663918,164.0);(59.680832,92.0);(59.728504,128.0);(59.850082,148.0);(60.150707,44.0);(60.251083,276.0);(60.4165,164.0);(60.580593,72.0);(60.633274,156.0);(60.910225,164.0);(61.239197,84.0);(61.690144,68.0);(61.849693,104.0);(62.108231,140.0);(62.284027,168.0);(62.301308,312.0);(62.626919,176.0);(62.756138,52.0);(62.784523,100.0);(63.134869,156.0);(63.173073,164.0);(63.271191,160.0);(63.631069,108.0);(63.735897,136.0);(63.902843,132.0);(63.953766,100.0);(64.339523,176.0);(64.507263,100.0);(64.580818,160.0);(64.798523,52.0);(65.366913,152.0);(65.652046,164.0);(65.676193,160.0);(65.926476,44.0);(66.436508,140.0);(66.608574,168.0);(66.873604,164.0);(67.036461,148.0);(67.62439,148.0);(67.648941,120.0);(68.251045,160.0);(68.389236,144.0);(68.850868,144.0);(69.021072,148.0);(69.169968,172.0);(69.19149,164.0);(69.222946,64.0);(69.426773,92.0);(69.443359,84.0);(69.516357,156.0);(69.672432,156.0);(69.695686,128.0);(70.171707,84.0);(70.25843,88.0);(70.433708,160.0);(71.624641,84.0);(71.946724,156.0);(72.012573,148.0);(72.198479,272.0);(72.220467,132.0);(72.245842,160.0);(72.568054,172.0);(72.642235,60.0);(72.730469,268.0);(72.844238,272.0);(73.049927,144.0);(73.092461,120.0);(73.242271,124.0);(73.877274,132.0);(74.058723,176.0);(74.144386,132.0);(74.242104,120.0);(74.70929,160.0);(75.04512,108.0);(75.176216,148.0);(75.269424,160.0);(75.469864,36.0);(75.627281,136.0);(75.708656,128.0);(76.321198,168.0);(76.489952,128.0);(76.847206,72.0);(76.880356,160.0);(77.671165,128.0);(78.097984,44.0);(78.147247,164.0);(78.365562,136.0);(78.430771,144.0);(78.476601,160.0);(78.764259,56.0);(80.092812,168.0);(80.151604,144.0);(80.256767,164.0);(80.695984,84.0);(81.279892,172.0);(81.340912,116.0);(81.919662,160.0);(82.381737,136.0);(83.053299,140.0);(83.06781,168.0);(83.124054,140.0);(83.401917,128.0);(83.800446,156.0);(84.701073,136.0);(84.789024,148.0);(84.882515,128.0);(84.979729,104.0);(85.102699,96.0);(85.214729,76.0);(85.481346,124.0);(85.496063,172.0);(85.604675,144.0);(86.117371,148.0);(86.563065,148.0);(86.624184,144.0);(86.676056,136.0);(86.709412,128.0);(86.930099,132.0);(87.242126,76.0);(87.662766,148.0);(87.73732,164.0);(87.841751,160.0);(88.447166,116.0);(88.86319,60.0);(88.880074,144.0);(88.919487,44.0);(89.005836,120.0);(89.079079,84.0);(89.223778,144.0);(89.432579,32.0);(89.583221,164.0);(89.988686,120.0);(90.361015,132.0);(91.214386,132.0);(91.419792,148.0);(91.85228,176.0);(92.088959,176.0);(92.43306,124.0);(92.471336,112.0);(92.515366,32.0);(92.741394,164.0);(93.036797,132.0);(93.278839,164.0);(93.540443,280.0);(93.652122,124.0);(93.985634,112.0);(94.246292,92.0);(94.580856,144.0);(94.737701,84.0);(95.011047,164.0);(95.529732,104.0);(95.548126,152.0);(95.605614,44.0);(96.014725,148.0);(96.342636,84.0);(96.510712,36.0);(96.911957,72.0);(97.21785,100.0);(97.361153,64.0);(98.075333,40.0);(98.693237,128.0);(98.958366,120.0);(99.299194,160.0);(99.575066,172.0);(99.694267,152.0);(99.930885,268.0);(100.325211,100.0);(100.870178,152.0);(100.884171,76.0);(100.916161,168.0);(100.936157,108.0);(101.050163,156.0);(101.498817,136.0);(101.779724,144.0);(102.040924,144.0);(102.177681,172.0);(102.219933,160.0);(102.278297,132.0);(102.378967,144.0);(102.699409,104.0);(102.74984,108.0);(103.055267,1032.0);(103.078949,136.0);(103.279091,160.0);(103.526001,144.0);(103.655052,176.0);(104.347778,176.0);(104.636673,152.0);(104.781273,248.0);(104.847275,168.0);(105.035294,256.0);(105.127899,96.0);(105.657097,144.0);(105.673462,68.0);(105.847443,128.0);(105.8843,168.0);(106.396919,156.0);(106.415398,160.0);(106.639305,168.0);(107.042526,160.0);(107.221748,112.0);(107.419685,124.0);(107.442375,100.0);(107.55587,152.0);(107.683884,144.0);(107.936653,176.0);(108.312653,92.0);(108.366516,128.0);(108.513672,156.0);(108.66922,152.0);(108.768829,104.0);(108.8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244.636551,88.0);(248.010101,48.0);(253.039581,172.0);(254.226364,148.0);(255.478226,140.0);(255.920593,36.0);(259.12085,84.0);(261.403748,124.0);(268.034119,356.0);(268.087616,148.0);(268.113708,96.0);(268.191925,52.0);(268.325562,156.0);(269.043701,4140.0);(269.141235,64.0);(269.306549,100.0);(269.366577,88.0);(269.660645,108.0);(270.047028,640.0);(270.121674,116.0);(270.223083,144.0);(270.367065,80.0);(270.409607,80.0);(270.841797,52.0);(271.048401,256.0);(271.248108,36.0);(271.467773,124.0);(271.897522,104.0);(271.992676,92.0);(272.790894,32.0);(288.990509,140.0);(290.016571,156.0);(291.567596,112.0);(309.489868,48.0);(319.221954,68.0);(338.295563,64.0);(338.896179,68.0);(338.971619,168.0);(355.873383,60.0);(356.978088,132.0);(357.026978,96.0);(358.227631,80.0);(359.66806,108.0);(364.496704,96.0);(365.607086,128.0);(377.016296,56.0);(396.515015,80.0);(414.278381,84.0);(415.015961,52.0);(421.295776,108.0);(424.500488,80.0);(428.087891,40.0);(434.05069,108.0);(440.221771,88.0);(446.285004,68.0);(448.398193,64.0);(456.620056,56.0);(480.236725,68.0);(507.721771,96.0);(521.605652,108.0);(527.74646,88.0);(532.218323,68.0);(550.640198,128.0);(551.29425,28.0);(555.559631,96.0);(561.986206,92.0);(580.213257,64.0);(609.524475,88.0);(615.178406,72.0);(667.280029,92.0);(687.575378,72.0);(734.882996,176.0);(750.372986,116.0);(755.626953,28.0);(819.066956,156.0);(917.9776,88.0);(922.717407,56.0);(935.536255,148.0);(1000.106934,168.0);(1001.895264,120.0);(1016.18335,152.0);(1026.736206,156.0);(1032.432739,164.0);(1036.330933,140.0);(1037.715332,108.0);(1045.996094,144.0);(1050.119873,56.0);(1060.289551,176.0);(1060.795166,164.0);(1088.523804,144.0);(1104.115601,144.0);(1122.497192,144.0);(1136.503784,168.0);(1142.281372,152.0);(1142.940674,56.0);(1153.143799,156.0);(1153.97522,128.0);(1168.094604,164.0);(1168.63208,128.0);(1176.148682,148.0);(1183.134888,168.0);(1189.565063,64.0);(1192.120117,160.0);(1206.366455,164.0);(1223.870483,152.0);(1231.639404,128.0);(1236.932495,104.0);(1240.252686,76.0);(1242.531738,172.0);(1250.655029,108.0);(1254.47998,104.0);(1259.828979,132.0);(1260.146851,100.0);(1273.720215,100.0);(1284.026367,168.0);(1284.168945,160.0);(1288.559082,144.0);(1290.560303,256.0);(1290.724731,160.0);(1292.67749,48.0);(1296.286621,76.0);(1304.367798,176.0);(1323.029785,128.0);(1323.645142,88.0);(1324.101318,252.0);(1325.274902,160.0);(1345.128906,112.0);(1349.746094,252.0);(1353.507202,172.0);(1356.95813,112.0);(1359.400635,112.0);(1359.855713,124.0);(1360.523682,160.0);(1366.101318,136.0);(1367.896851,176.0);(1368.198608,48.0);(1369.531494,100.0);(1371.167114,172.0);(1373.60022,148.0);(1379.818237,144.0);(1382.473633,176.0);(1383.065674,108.0);(1396.703613,160.0);(1403.629639,180.0);(1404.397827,140.0);(1407.830933,76.0);(1411.776611,140.0);(1414.859253,100.0);(1419.632202,152.0);(1423.459229,164.0);(1423.59436,116.0);(1424.171021,92.0);(1425.389648,156.0);(1430.579224,136.0);(1433.252808,116.0);(1434.496338,152.0);(1436.019409,124.0);(1438.675537,156.0);(1439.536255,252.0);(1444.81189,168.0);(1446.211792,148.0);(1446.779541,152.0);(1449.771362,64.0);(1453.684326,132.0);(1460.445923,180.0);(1461.168579,168.0);(1461.297852,100.0);(1461.701172,136.0);(1468.206665,160.0);(1472.083374,164.0);(1478.795654,172.0);(1480.42627,136.0);(1483.721069,152.0);(1484.878906,156.0);(1485.630615,120.0);(1490.01416,60.0);(1490.167847,144.0);(1490.26001,124.0);(1491.397339,32.0);(1499.085693,176.0);(1502.030884,112.0);(1502.601685,144.0)
LC-MS/MS	Linear Ion Trap	negative	Not Available	View Spectrum	(134.95046,0.076807);(195.075191,0.32422);(198.833337,0.086335);(199.083337,0.108079);(205.069663,0.121878);(210.165403,0.123445);(211.065431,0.750166);(212.018288,0.109645);(223.1326,0.54938);(239.061015,5.014154);(240.093409,0.771867);(249.110761,0.30819);(252.07743,0.06848);(266.042991,0.17722);(267.077547,12.160826);(268.101999,1.793721)
LC-MS/MS	LC-ESI-TOF	negative	Not Available	View Spectrum	(223.0523,1.001001);(239.0491,3.003003);(266.0368,11.011011);(267.0457,100.0);(268.0482,13.613614);(269.0479,1.201201)
LC-MS/MS	LC-ESI-TOF	negative	Not Available	View Spectrum	(239.0507,0.800801);(266.0365,3.603604);(267.0456,100.0);(268.0493,13.213213);(269.0545,0.700701);(1132.7605,0.800801)
LC-MS/MS	LC-ESI-TOF	negative	Not Available	View Spectrum	(135.0163,3.103103);(182.049,2.902903);(183.0576,2.302302);(195.0573,2.402402);(211.054,7.807808);(222.0459,2.802803);(223.0522,4.304304);(238.0412,2.502503);(239.0486,21.621622);(266.0372,62.962963);(267.045,100.0);(268.0493,13.513514)
LC-MS/MS	LC-ESI-TOF	negative	Not Available	View Spectrum	(135.0175,7.707708);(141.0424,6.206206);(166.0519,4.504505);(167.0614,11.811812);(182.0478,10.910911);(183.0532,4.104104);(195.0569,5.005005);(210.045,6.006006);(211.0542,16.016016);(222.0441,13.713714);(223.0522,13.213213);(237.0331,5.505506);(238.0397,4.104104);(239.0487,11.311311);(265.0277,4.904905);(266.0373,100.0);(267.0414,32.432432);(268.048,4.504505)
LC-MS/MS	LC-ESI-TOF	negative	Not Available	View Spectrum	(127.0249,27.927928);(127.0329,16.216216);(138.0573,25.725726);(139.0628,18.818819);(165.0453,19.319319);(166.0544,31.931932);(167.0694,17.317317);(178.0519,20.820821);(182.0484,85.385385);(183.0499,16.816817);(194.0498,24.624625);(195.0544,25.025025);(211.0562,16.216216);(222.0435,37.237237);(223.0491,18.818819);(237.0302,29.72973);(239.041,20.620621);(265.0349,26.426426);(266.0378,100.0);(383.1255,18.218218);(519.2007,23.523524);(532.0093,20.42042);(981.6494,33.233233)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(197.059863,22.453515);(198.084585,2.486146);(213.078574,2.468333);(225.091219,22.340694);(226.100834,2.69874);(241.085303,100.0);(242.098907,11.435407);(251.032488,0.877158);(269.106703,2.888146)
LC-MS/MS	Not Available	positive	Not Available	View Spectrum	(45.0574,0.700896);(45.264717,0.228199);(45.378605,0.586797);(45.575909,0.700896);(45.661942,0.293399);(45.696915,0.619397);(45.963699,0.179299);(46.275925,0.635697);(46.290947,0.700896);(46.5797,0.651997);(46.771427,0.651997);(47.085014,0.440098);(47.484646,0.554197);(47.595798,0.635697);(47.657608,0.342298);(47.836395,0.440098);(48.174244,0.407498);(48.353996,0.651997);(48.402447,0.619397);(48.528538,0.668297);(48.590946,0.325998);(48.667282,0.554197);(49.087502,1.026895);(49.724022,0.456398);(49.820908,0.717196);(49.885551,0.700896);(50.466396,0.358598);(50.800625,0.700896);(50.864479,0.651997);(50.895714,0.717196);(50.945423,0.635697);(51.101807,0.586797);(51.342537,0.684597);(51.665344,0.700896);(51.891624,0.554197);(52.175888,0.309698);(52.242043,0.440098);(52.342789,0.668297);(52.494091,0.635697);(52.638393,0.505297);(53.147907,0.391198);(53.632175,0.668297);(54.172832,0.570497);(54.549961,0.228199);(54.638199,0.570497);(54.654381,0.619397);(54.980042,0.668297);(55.281509,0.603097);(55.348122,0.700896);(55.4533,0.277099);(55.46664,0.635697);(55.674355,0.700896);(55.794708,0.635697);(55.843781,1.124694);(56.01495,0.537897);(56.165501,0.228199);(56.441784,0.717196);(56.588413,0.211899);(56.76672,0.684597);(57.036961,0.684597);(57.393757,0.554197);(57.87727,0.668297);(57.887871,0.130399);(58.072762,0.374898);(59.027626,0.619397);(59.052097,0.619397);(59.349178,0.374898);(59.591686,0.554197);(59.663918,0.668297);(59.680832,0.374898);(59.728504,0.521597);(59.850082,0.603097);(60.150707,0.179299);(60.251083,1.124694);(60.4165,0.668297);(60.580593,0.293399);(60.633274,0.635697);(60.910225,0.668297);(61.239197,0.342298);(61.690144,0.277099);(61.849693,0.423798);(62.108231,0.570497);(62.284027,0.684597);(62.301308,1.271394);(62.626919,0.717196);(62.756138,0.211899);(62.784523,0.407498);(63.134869,0.635697);(63.173073,0.668297);(63.271191,0.651997);(63.631069,0.440098);(63.735897,0.554197);(63.902843,0.537897);(63.953766,0.407498);(64.339523,0.717196);(64.507263,0.407498);(64.580818,0.651997);(64.798523,0.211899);(65.366913,0.619397);(65.652046,0.668297);(65.676193,0.651997);(65.926476,0.179299);(66.436508,0.570497);(66.608574,0.684597);(66.873604,0.668297);(67.036461,0.603097);(67.62439,0.603097);(67.648941,0.488998);(68.251045,0.651997);(68.389236,0.586797);(68.850868,0.586797);(69.021072,0.603097);(69.169968,0.700896);(69.19149,0.668297);(69.222946,0.260799);(69.426773,0.374898);(69.443359,0.342298);(69.516357,0.635697);(69.672432,0.635697);(69.695686,0.521597);(70.171707,0.342298);(70.25843,0.358598);(70.433708,0.651997);(71.624641,0.342298);(71.946724,0.635697);(72.012573,0.603097);(72.198479,1.108394);(72.220467,0.537897);(72.245842,0.651997);(72.568054,0.700896);(72.642235,0.244499);(72.730469,1.092095);(72.844238,1.108394);(73.049927,0.586797);(73.092461,0.488998);(73.242271,0.505297);(73.877274,0.537897);(74.058723,0.717196);(74.144386,0.537897);(74.242104,0.488998);(74.70929,0.651997);(75.04512,0.440098);(75.176216,0.603097);(75.269424,0.651997);(75.469864,0.146699);(75.627281,0.554197);(75.708656,0.521597);(76.321198,0.684597);(76.489952,0.521597);(76.847206,0.293399);(76.880356,0.651997);(77.671165,0.521597);(78.097984,0.179299);(78.147247,0.668297);(78.365562,0.554197);(78.430771,0.586797);(78.476601,0.651997);(78.764259,0.228199);(80.092812,0.684597);(80.151604,0.586797);(80.256767,0.668297);(80.695984,0.342298);(81.279892,0.700896);(81.340912,0.472698);(81.919662,0.651997);(82.381737,0.554197);(83.053299,0.570497);(83.06781,0.684597);(83.124054,0.570497);(83.401917,0.521597);(83.800446,0.635697);(84.701073,0.554197);(84.789024,0.603097);(84.882515,0.521597);(84.979729,0.423798);(85.102699,0.391198);(85.214729,0.309698);(85.481346,0.505297);(85.496063,0.700896);(85.604675,0.586797);(86.117371,0.603097);(86.563065,0.603097);(86.624184,0.586797);(86.676056,0.554197);(86.709412,0.521597);(86.930099,0.537897);(87.242126,0.309698);(87.662766,0.603097);(87.73732,0.668297);(87.841751,0.651997);(88.447166,0.472698);(88.86319,0.244499);(88.880074,0.586797);(88.919487,0.179299);(89.005836,0.488998);(89.079079,0.342298);(89.223778,0.586797);(89.432579,0.130399);(89.583221,0.668297);(89.988686,0.488998);(90.361015,0.537897);(91.214386,0.537897);(91.419792,0.603097);(91.85228,0.717196);(92.088959,0.717196);(92.43306,0.505297);(92.471336,0.456398);(92.515366,0.130399);(92.741394,0.668297);(93.036797,0.537897);(93.278839,0.668297);(93.540443,1.140994);(93.652122,0.505297);(93.985634,0.456398);(94.246292,0.374898);(94.580856,0.586797);(94.737701,0.342298);(95.011047,0.668297);(95.529732,0.423798);(95.548126,0.619397);(95.605614,0.179299);(96.014725,0.603097);(96.342636,0.342298);(96.510712,0.146699);(96.911957,0.293399);(97.21785,0.407498);(97.361153,0.260799);(98.075333,0.162999);(98.693237,0.521597);(98.958366,0.488998);(99.299194,0.651997);(99.575066,0.700896);(99.694267,0.619397);(99.930885,1.092095);(100.325211,0.407498);(100.870178,0.619397);(100.884171,0.309698);(100.916161,0.684597);(100.936157,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25,0.603097);(206.184479,0.260799);(207.034149,0.684597);(207.458191,1.026895);(207.934326,0.293399);(208.411026,0.407498);(209.046494,0.358598);(209.187515,0.619397);(209.216309,0.456398);(210.176041,0.440098);(211.036774,0.537897);(211.100388,0.260799);(211.427277,0.488998);(211.65596,0.619397);(212.03862,1.320293);(212.627075,0.651997);(212.708344,0.603097);(212.844788,0.651997);(212.934814,0.521597);(212.958038,0.407498);(213.055145,100.0);(213.120728,0.277099);(213.178833,0.423798);(213.204987,0.309698);(213.274612,0.374898);(213.309631,0.228199);(213.431732,0.358598);(213.467896,0.228199);(213.492065,0.260799);(213.580048,0.179299);(213.72551,0.521597);(213.758484,0.244499);(213.794205,0.277099);(213.898392,0.358598);(214.007828,0.374898);(214.057434,10.920945);(214.153442,0.179299);(214.311783,0.456398);(214.494339,0.309698);(214.564301,0.195599);(214.785934,0.423798);(214.908447,0.374898);(215.059372,2.787286);(215.212006,0.325998);(215.308365,0.244499);(215.411179,0.472698);(215.460251,0.228199);(215.509918,0.472698);(215.562515,0.179299);(215.641418,0.309698);(215.702805,0.342298);(215.729111,0.211899);(215.863602,0.195599);(215.941925,0.228199);(215.998138,0.309698);(216.167816,0.570497);(216.410767,0.195599);(216.451752,0.651997);(217.507172,0.505297);(218.712296,0.488998);(220.804153,0.195599);(222.718796,0.195599);(223.037735,0.717196);(223.280518,0.277099);(223.706009,0.342298);(224.049347,2.852486);(224.400131,0.717196);(224.641693,0.228199);(224.835632,0.211899);(225.011749,0.521597);(225.053131,11.605542);(225.567383,0.358598);(226.001022,0.603097);(226.051239,1.646292);(226.893539,0.228199);(227.130432,0.505297);(227.316437,0.456398);(227.709717,0.391198);(227.907974,0.277099);(228.048965,1.189894);(228.376938,0.293399);(229.198792,0.195599);(229.313293,0.309698);(229.650986,0.358598);(232.055038,0.260799);(236.68634,0.603097);(237.038605,0.293399);(239.037613,0.537897);(239.425491,0.277099);(239.696579,0.228199);(239.761292,0.358598);(239.835251,0.488998);(239.88765,0.277099);(240.037857,4.189079);(240.282028,0.277099);(240.433578,0.521597);(240.489136,0.635697);(240.523087,0.146699);(240.668182,0.260799);(240.742294,0.472698);(240.828766,0.277099);(240.980133,0.554197);(241.049362,26.862266);(241.147003,0.456398);(241.171036,0.651997);(241.211914,0.114099);(241.410934,0.260799);(241.440704,0.228199);(241.524216,1.010595);(241.579147,0.260799);(241.620102,0.179299);(241.644852,0.179299);(241.678894,0.309698);(241.953568,0.260799);(242.049881,5.476773);(242.164902,0.211899);(242.220657,0.244499);(242.245438,0.391198);(242.772339,0.277099);(243.650742,0.586797);(243.737732,0.423798);(244.191605,0.195599);(244.60231,0.668297);(244.636551,0.358598);(248.010101,0.195599);(253.039581,0.700896);(254.226364,0.603097);(255.478226,0.570497);(255.920593,0.146699);(259.12085,0.342298);(261.403748,0.505297);(268.034119,1.450693);(268.087616,0.603097);(268.113708,0.391198);(268.191925,0.211899);(268.325562,0.635697);(269.043701,16.870416);(269.141235,0.260799);(269.306549,0.407498);(269.366577,0.358598);(269.660645,0.440098);(270.047028,2.607987);(270.121674,0.472698);(270.223083,0.586797);(270.367065,0.325998);(270.409607,0.325998);(270.841797,0.211899);(271.048401,1.043195);(271.248108,0.146699);(271.467773,0.505297);(271.897522,0.423798);(271.992676,0.374898);(272.790894,0.130399);(288.990509,0.570497);(290.016571,0.635697);(291.567596,0.456398);(309.489868,0.195599);(319.221954,0.277099);(338.295563,0.260799);(338.896179,0.277099);(338.971619,0.684597);(355.873383,0.244499);(356.978088,0.537897);(357.026978,0.391198);(358.227631,0.325998);(359.66806,0.440098);(364.496704,0.391198);(365.607086,0.521597);(377.016296,0.228199);(396.515015,0.325998);(414.278381,0.342298);(415.015961,0.211899);(421.295776,0.440098);(424.500488,0.325998);(428.087891,0.162999);(434.05069,0.440098);(440.221771,0.358598);(446.285004,0.277099);(448.398193,0.260799);(456.620056,0.228199);(480.236725,0.277099);(507.721771,0.391198);(521.605652,0.440098);(527.74646,0.358598);(532.218323,0.277099);(550.640198,0.521597);(551.29425,0.114099);(555.559631,0.391198);(561.986206,0.374898);(580.213257,0.260799);(609.524475,0.358598);(615.178406,0.293399);(667.280029,0.374898);(687.575378,0.293399);(734.882996,0.717196);(750.372986,0.472698);(755.626953,0.114099);(819.066956,0.635697);(917.9776,0.358598);(922.717407,0.228199);(935.536255,0.603097);(1000.106934,0.684597);(1001.895264,0.488998);(1016.18335,0.619397);(1026.736206,0.635697);(1032.432739,0.668297);(1036.330933,0.570497);(1037.715332,0.440098);(1045.996094,0.586797);(1050.119873,0.228199);(1060.289551,0.717196);(1060.795166,0.668297);(1088.523804,0.586797);(1104.115601,0.586797);(1122.497192,0.586797);(1136.503784,0.684597);(1142.281372,0.619397);(1142.940674,0.228199);(1153.143799,0.635697);(1153.97522,0.521597);(1168.094604,0.668297);(1168.63208,0.521597);(1176.148682,0.603097);(1183.134888,0.684597);(1189.565063,0.260799);(1192.120117,0.651997);(1206.366455,0.668297);(1223.870483,0.619397);(1231.639404,0.521597);(1236.932495,0.423798);(1240.252686,0.309698);(1242.531738,0.700896);(1250.655029,0.440098);(1254.47998,0.423798);(1259.828979,0.537897);(1260.146851,0.407498);(1273.720215,0.407498);(1284.026367,0.684597);(1284.168945,0.651997);(1288.559082,0.586797);(1290.560303,1.043195);(1290.724731,0.651997);(1292.67749,0.195599);(1296.286621,0.309698);(1304.367798,0.717196);(1323.029785,0.521597);(1323.645142,0.358598);(1324.101318,1.026895);(1325.274902,0.651997);(1345.128906,0.456398);(1349.746094,1.026895);(1353.507202,0.700896);(1356.95813,0.456398);(1359.400635,0.456398);(1359.855713,0.505297);(1360.523682,0.651997);(1366.101318,0.554197);(1367.896851,0.717196);(1368.198608,0.195599);(1369.531494,0.407498);(1371.167114,0.700896);(1373.60022,0.603097);(1379.818237,0.586797);(1382.473633,0.717196);(1383.065674,0.440098);(1396.703613,0.651997);(1403.629639,0.733496);(1404.397827,0.570497);(1407.830933,0.309698);(1411.776611,0.570497);(1414.859253,0.407498);(1419.632202,0.619397);(1423.459229,0.668297);(1423.59436,0.472698);(1424.171021,0.374898);(1425.389648,0.635697);(1430.579224,0.554197);(1433.252808,0.472698);(1434.496338,0.619397);(1436.019409,0.505297);(1438.675537,0.635697);(1439.536255,1.026895);(1444.81189,0.684597);(1446.211792,0.603097);(1446.779541,0.619397);(1449.771362,0.260799);(1453.684326,0.537897);(1460.445923,0.733496);(1461.168579,0.684597);(1461.297852,0.407498);(1461.701172,0.554197);(1468.206665,0.651997);(1472.083374,0.668297);(1478.795654,0.700896);(1480.42627,0.554197);(1483.721069,0.619397);(1484.878906,0.635697);(1485.630615,0.488998);(1490.01416,0.244499);(1490.167847,0.586797);(1490.26001,0.505297);(1491.397339,0.130399);(1499.085693,0.717196);(1502.030884,0.456398);(1502.601685,0.586797)
LC-MS/MS	LC-ESI-QFT	positive	low	View Spectrum	(197.0593,16.85356737);(213.0547,1.885259223);(241.0492,81.26117341)
LC-MS/MS	LC-ESI-IT	positive	low	View Spectrum	(197.1702,14.41719898);(213.0872,1.449275362);(225.0655,15.44748953);(241.0543,68.68603613)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(115.05688,3.51);(128.05823,2.33);(141.07329,3.6);(149.02475,1.07);(153.0192,3.18);(157.06395,5.11);(168.05466,1.32);(169.06433,2.93);(197.05901,18.87);(198.06396,2.63);(213.05449,15.05);(214.05943,3.8);(215.07317,1.1);(225.05792,3.53);(241.05029,11.66);(242.05421,1.7);(243.06355,1.85);(253.05055,1.1);(268.03644,3.45);(269.04498,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(135.0163,3.1);(182.049,2.9);(183.0576,2.3);(195.0573,2.4);(211.054,7.81);(222.0459,2.8);(223.0522,4.3);(238.0412,2.5);(239.0486,21.62);(266.0372,62.96);(267.045,100.0);(268.0493,13.51)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(127.0249,27.93);(138.0573,25.73);(139.0628,18.82);(165.0453,19.32);(166.0544,31.93);(167.0694,17.32);(178.0519,20.82);(182.0484,85.39);(183.0499,16.82);(194.0498,24.62);(195.0544,25.03);(211.0562,16.22);(222.0435,37.24);(223.0491,18.82);(237.0302,29.73);(239.041,20.62);(265.0349,26.43);(266.0378,100.0);(383.1255,18.22);(519.2007,23.52);(532.0093,20.42);(981.6494,33.23)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(266.0365,3.6);(267.0456,100.0);(268.0493,13.21)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(115.05688,3.5);(127.058,1.0);(128.05823,2.3);(141.07329,3.6);(149.02475,1.1);(153.0192,3.2);(157.06395,5.11);(168.05466,1.3);(169.06433,2.9);(183.03915,1.0);(197.05901,18.82);(198.06396,2.6);(213.05449,15.02);(214.05943,3.8);(215.07317,1.1);(225.05792,3.5);(241.05029,11.61);(242.05421,1.7);(243.06355,1.8);(253.05055,1.1);(268.03644,3.4);(269.04498,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(223.0523,1.0);(239.0491,3.0);(266.0368,11.01);(267.0457,100.0);(268.0482,13.61);(269.0479,1.2)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(135.0175,7.71);(141.0424,6.21);(166.0519,4.5);(167.0614,11.81);(182.0478,10.91);(183.0532,4.1);(195.0569,5.01);(210.045,6.01);(211.0542,16.02);(222.0441,13.71);(223.0522,13.21);(237.0331,5.51);(238.0397,4.1);(239.0487,11.31);(265.0277,4.9);(266.0373,100.0);(267.0414,32.43);(268.048,4.5)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.01838972,0.0552507926);(44.99765427,0.0053360903);(55.01838972,0.0226427077);(69.03403978,0.0000702383);(79.01838972,0.0000259504);(147.0446045,0.0000096325);(157.0289544,0.0000343387);(171.0446045,0.0001807959);(183.0446045,0.0001081842);(185.023869,0.0001537063);(195.0446045,0.0002106122);(197.023869,0.0001961519);(199.0395191,0.0002477701);(201.0187836,0.0000523066);(213.0187836,0.0000427263);(215.0344337,0.051560582);(225.0187836,0.0001303472);(225.0551691,0.3667216709);(227.0344337,0.3484779449);(239.0344337,0.0986337738);(241.0136983,0.1749466495);(243.0293483,0.1183814553);(269.0449984,98.75658557)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(43.01838972,0.2419559809);(44.99765427,0.0519515137);(55.01838972,0.2736717305);(69.03403978,0.0047846933);(79.01838972,0.0167760488);(147.0446045,0.0032194859);(157.0289544,0.0061229081);(171.0446045,0.0231431783);(183.0446045,0.0173786194);(185.023869,0.0033021192);(195.0446045,0.1701483859);(197.023869,0.0116776515);(199.0395191,0.0324202145);(201.0187836,0.0024582842);(213.0187836,0.0060909976);(215.0344337,0.9299147744);(225.0187836,0.0033814101);(225.0551691,4.36126817);(227.0344337,1.485539831);(239.0344337,6.987333227);(241.0136983,0.8842125328);(243.0293483,1.089941092);(269.0449984,83.39330715)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(43.01838972,0.4759772413);(44.99765427,0.4263062142);(55.01838972,3.326740072);(69.03403978,1.018199699);(79.01838972,2.820028433);(147.0446045,0.9584687092);(157.0289544,1.080681723);(171.0446045,4.780148265);(183.0446045,4.653095222);(185.023869,1.168690139);(195.0446045,12.54827876);(197.023869,1.510720108);(199.0395191,3.047600676);(201.0187836,0.2907192127);(213.0187836,0.4810725034);(215.0344337,3.815871308);(225.0187836,0.1471633206);(225.0551691,29.31301537);(227.0344337,8.915934858);(239.0344337,9.921736095);(241.0136983,2.167577413);(243.0293483,1.126394657);(269.0449984,6.005580004)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(41.00273965,0.0584176796);(53.00273965,0.0002439163);(67.01838972,0.0007458097);(77.00273965,0.0002253082);(145.0289544,0.0003162327);(155.0133043,0.0014896143);(169.0289544,0.0034085531);(173.023869,0.0000353181);(181.0289544,0.0023015178);(183.008219,0.0000077877);(193.0289544,0.0076811633);(195.008219,0.0044130212);(197.023869,0.0673058823);(199.0031336,0.0000680235);(213.0187836,0.0584072273);(223.0395191,19.71522519);(225.0187836,0.0704175841);(237.0187836,0.1166772073);(238.9980482,0.0984615975);(241.0136983,0.4624326358);(267.0293483,79.33171873)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(41.00273965,0.0679909553);(53.00273965,0.0016144975);(67.01838972,0.0105523621);(77.00273965,0.0003815963);(145.0289544,0.0045499608);(155.0133043,0.0026781737);(169.0289544,0.0211948091);(173.023869,0.0002124532);(181.0289544,0.0080321494);(183.008219,0.0102554395);(193.0289544,0.0351039241);(195.008219,0.0437273195);(197.023869,0.115999287);(199.0031336,0.005265908);(213.0187836,0.3271588139);(223.0395191,15.60954133);(225.0187836,2.542921463);(237.0187836,0.5914302946);(238.9980482,0.9984436448);(241.0136983,1.025902612);(267.0293483,78.57704301)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,3.845806198);(53.00273965,1.31618059);(67.01838972,0.7108477121);(77.00273965,0.8854223817);(145.0289544,0.339770819);(155.0133043,6.365652558);(169.0289544,1.762953891);(173.023869,0.2432712011);(181.0289544,1.997518519);(183.008219,1.466497786);(193.0289544,2.499890047);(195.008219,1.303377402);(197.023869,7.414788013);(199.0031336,0.586557736);(213.0187836,2.458301025);(223.0395191,39.67206715);(225.0187836,11.10558618);(237.0187836,3.663720066);(238.9980482,1.755297591);(241.0136983,2.261074963);(267.0293483,8.345418171)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(269.04445,100.0);(269.04445,100.0);(269.04445,100.0);(269.04445,100.0);(269.04445,100.0);(269.04445,100.0);(269.04445,100.0);(269.04445,100.0);(269.04445,100.0);(269.04445,100.0);(269.04445,100.0);(269.04445,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(269.04445,100.0);(269.04445,100.0);(269.04445,100.0);(269.04445,100.0);(269.04445,100.0);(269.04445,100.0);(269.04445,100.0);(269.04445,100.0);(269.04445,100.0);(269.04445,100.0);(269.04445,100.0);(269.04445,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(197.05971,12.76);(197.05971,12.76);(213.05462,22.53);(213.05462,22.53);(213.05462,22.53);(225.05462,40.14);(225.05462,40.14);(225.05462,40.14);(225.05462,40.14);(225.05462,40.14);(227.03389,15.45);(227.03389,15.45);(227.03389,15.45);(227.03389,15.45);(227.03389,15.45);(227.03389,15.45);(227.03389,15.45);(239.03389,51.51);(239.03389,51.51);(239.03389,51.51);(239.03389,51.51);(239.03389,51.51);(239.03389,51.51);(241.04954,100.0);(241.04954,100.0);(241.04954,100.0);(241.04954,100.0);(241.04954,100.0);(241.04954,100.0);(241.04954,100.0);(241.04954,100.0);(241.04954,100.0);(241.04954,100.0);(241.04954,100.0);(241.04954,100.0);(241.04954,100.0);(241.04954,100.0);(241.04954,100.0);(241.04954,100.0);(241.04954,100.0);(241.04954,100.0);(241.04954,100.0);(241.04954,100.0);(241.04954,100.0);(241.04954,100.0);(241.04954,100.0);(241.04954,100.0);(241.04954,100.0);(241.04954,100.0);(241.04954,100.0);(251.03389,10.42);(251.03389,10.42);(251.03389,10.42);(251.03389,10.42);(269.04445,87.47);(269.04445,87.47);(269.04445,87.47);(269.04445,87.47);(269.04445,87.47);(269.04445,87.47);(269.04445,87.47);(269.04445,87.47);(269.04445,87.47);(269.04445,87.47);(269.04445,87.47);(269.04445,87.47)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(267.0299,100.0);(267.0299,100.0);(267.0299,100.0);(267.0299,100.0);(267.0299,100.0);(267.0299,100.0);(267.0299,100.0);(267.0299,100.0);(267.0299,100.0);(267.0299,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(267.0299,100.0);(267.0299,100.0);(267.0299,100.0);(267.0299,100.0);(267.0299,100.0);(267.0299,100.0);(267.0299,100.0);(267.0299,100.0);(267.0299,100.0);(267.0299,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(195.04515,58.75);(195.04515,58.75);(197.02442,22.49);(197.02442,22.49);(197.02442,22.49);(197.02442,22.49);(197.02442,22.49);(197.02442,22.49);(213.01933,51.18);(213.01933,51.18);(213.01933,51.18);(213.01933,51.18);(213.01933,51.18);(213.01933,51.18);(213.01933,51.18);(213.01933,51.18);(223.04007,100.0);(223.04007,100.0);(223.04007,100.0);(223.04007,100.0);(223.04007,100.0);(223.04007,100.0);(237.01933,57.35);(237.01933,57.35);(237.01933,57.35);(239.03498,60.98);(239.03498,60.98);(239.03498,60.98);(239.03498,60.98);(239.03498,60.98);(239.03498,60.98);(239.03498,60.98);(239.03498,60.98);(239.03498,60.98);(239.03498,60.98);(267.0299,54.92);(267.0299,54.92);(267.0299,54.92);(267.0299,54.92);(267.0299,54.92);(267.0299,54.92);(267.0299,54.92);(267.0299,54.92);(267.0299,54.92);(267.0299,54.92)

Food Sources

No food source information available

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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