PhytoHub: Showing entry for 5-Pentadecadienylresorcinol

5-Pentadecadienylresorcinol

Identification

PhytoHub ID

PHUB002592

Name

5-Pentadecadienylresorcinol

Systematic Name

5-[(8Z,11Z)-pentadeca-8,11-dien-1-yl]benzene-1,3-diol

Synonyms

Cardoldiene

CAS Number

79473-25-9

Average Mass

316.485

Monoisotopic Mass

316.24023027

Chemical Formula

C₂₁H₃₂O₂

IUPAC Name

5-[(8Z,11Z)-pentadeca-8,11-dien-1-yl]benzene-1,3-diol

InChI Key

UFMJCOLGRWKUKO-UTOQUPLUSA-N

InChI Identifier

InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h4-5,7-8,16-18,22-23H,2-3,6,9-15H2,1H3/b5-4-,8-7-

SMILES

CCC\C=C/C\C=C/CCCCCCCC1=CC(O)=CC(O)=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 5.83e-04 g/l
LogS (ALOGPS): -5.73
LogP (ALOGPS): 7.76
Hydrogen Acceptors: 2
Hydrogen Donors: 2
Rotatable Bond Count: 12
Polar Surface Area: 40.46
Refractivity: 101.70820000000002
Polarizability: 39.981156746937884
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -5.665057916048886
pKa (strongest acidic): 9.359032641616453
Number of Rings: 1
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

FooDB (Compounds): FDB017919
PubChem: 11702450

Taxonomy as Food Phytochemical

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

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.350368723);(29.03857442,2.088678322);(69.06987282,1.516626399);(83.08552202,1.04861453);(95.08552202,1.989333875);(109.1011712,1.175926339);(121.1011712,2.027607062);(123.0440518,4.445897365);(123.1168204,2.90100038);(135.0440518,1.165190479);(135.1168204,1.141306875);(137.059701,1.551322537);(137.1324696,1.519532715);(149.059701,1.153046749);(149.1324696,1.129653388);(151.0753502,1.120630578);(151.1481188,1.50402143);(163.0753502,1.141153535);(163.1481188,1.118235475);(165.0909994,1.505784176);(165.163768,1.488823622);(177.0909994,1.118269765);(177.163768,1.097267294);(179.1066486,1.488819815);(179.1794172,1.460857475);(191.1066486,1.252199025);(193.1222978,1.686401542);(193.1950664,1.089573422);(233.1535962,1.354124044);(273.1848946,1.352493862);(287.2005438,2.888857541)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.201500696);(29.03857442,1.858417197);(55.05422362,0.8573525919);(69.06987282,1.588246877);(73.04679982,2.353752768);(83.08552202,0.9330126401);(95.08552202,1.77002473);(109.1011712,1.046289277);(121.1011712,1.804078585);(123.1168204,2.581186838);(135.1168204,1.015486349);(137.1324696,1.352015625);(149.1324696,1.005117571);(151.1481188,1.338214343);(163.1481188,0.9949583977);(165.163768,1.324691979);(177.163768,0.9763018016);(179.1794172,1.299808891);(193.1950664,1.03838985);(267.1230994,2.464139863);(281.1387486,1.09006363);(295.1543978,1.077828752);(309.170047,1.065739678);(323.1856962,1.053794672);(335.1856962,0.8863604703);(337.2013454,1.193709312);(377.2326438,0.9586336168);(417.2639422,0.9575421589);(431.2795914,2.045269014);(445.2952406,4.664794749);(446.2976877,1.865037282)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(27.02292522,1.350368723);(29.03857442,2.088678322);(69.06987282,1.516626399);(83.08552202,1.04861453);(95.08552202,1.989333875);(109.1011712,1.175926339);(121.1011712,2.027607062);(123.0440518,4.445897365);(123.1168204,2.90100038);(135.0440518,1.165190479);(135.1168204,1.141306875);(137.059701,1.551322537);(137.1324696,1.519532715);(149.059701,1.153046749);(149.1324696,1.129653388);(151.0753502,1.120630578);(151.1481188,1.50402143);(163.0753502,1.141153535);(163.1481188,1.118235475);(165.0909994,1.505784176);(165.163768,1.488823622);(177.0909994,1.118269765);(177.163768,1.097267294);(179.1066486,1.488819815);(179.1794172,1.460857475);(191.1066486,1.252199025);(193.1222978,1.686401542);(193.1950664,1.089573422);(233.1535962,1.354124044);(273.1848946,1.352493862);(287.2005438,2.888857541)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(27.02292522,1.350368723);(29.03857442,2.088678322);(69.06987282,1.516626399);(83.08552202,1.04861453);(95.08552202,1.989333875);(109.1011712,1.175926339);(121.1011712,2.027607062);(123.0440518,4.445897365);(123.1168204,2.90100038);(135.0440518,1.165190479);(135.1168204,1.141306875);(137.059701,1.551322537);(137.1324696,1.519532715);(149.059701,1.153046749);(149.1324696,1.129653388);(151.0753502,1.120630578);(151.1481188,1.50402143);(163.0753502,1.141153535);(163.1481188,1.118235475);(165.0909994,1.505784176);(165.163768,1.488823622);(177.0909994,1.118269765);(177.163768,1.097267294);(179.1066486,1.488819815);(179.1794172,1.460857475);(191.1066486,1.252199025);(193.1222978,1.686401542);(193.1950664,1.089573422);(233.1535962,1.354124044);(273.1848946,1.352493862);(287.2005438,2.888857541)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(103.6895,7.6);(105.5088,5.7);(107.0361,22.75);(110.3156,8.08);(111.0592,10.5);(123.0434,100.0);(132.3679,10.87);(135.5289,8.17);(137.0555,11.98);(140.6118,10.2);(149.0578,12.46);(154.8685,6.51);(157.064,25.47);(164.6339,5.74);(167.7666,5.64);(171.9093,9.22);(184.3538,5.79);(196.8103,8.52);(210.5423,8.51);(215.1437,7.15);(220.4645,6.56);(224.9266,8.42);(250.9769,19.61);(252.9673,8.31);(259.5657,14.43);(266.023,11.33);(281.2009,8.31);(287.8308,6.4);(298.7051,6.67);(301.2302,10.03);(302.8977,7.13);(303.6768,6.74);(310.2558,6.31)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(104.5623,4.32);(109.5514,4.66);(110.3413,3.47);(114.3032,6.82);(114.8089,3.6);(115.9329,3.84);(123.0425,100.0);(125.589,4.72);(128.0379,6.6);(137.051,3.84);(149.0521,18.31);(151.0689,7.48);(157.3475,4.25);(163.0731,83.89);(165.0858,8.79);(171.8868,11.27);(177.0924,13.14);(179.1046,6.09);(183.6426,3.96);(184.7039,3.55);(187.0924,3.13);(215.1526,3.48);(226.7503,3.61);(237.9807,3.4);(247.1726,5.88);(252.0476,5.42);(256.2351,9.24);(260.305,6.76);(263.1896,8.88);(268.2342,5.68);(272.2398,3.6);(287.9248,3.44);(306.5113,5.22);(307.4327,3.95);(312.6065,3.69);(317.2467,22.92)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(102.1153,4.56);(117.3433,4.17);(117.9145,2.91);(123.0423,100.0);(123.5679,3.5);(124.319,2.82);(126.0842,4.91);(131.0441,7.63);(135.0664,7.42);(147.1115,6.3);(149.0596,19.22);(163.0739,17.95);(165.7564,4.59);(166.4691,2.78);(180.5045,3.28);(193.779,3.13);(200.0631,3.73);(206.0341,5.17);(227.7002,3.13);(238.221,9.55);(239.2158,6.09);(245.1561,16.11);(255.003,3.14);(256.2267,2.95);(260.7824,3.74);(269.6033,2.88);(273.057,4.14);(282.2439,5.13);(283.0539,7.12);(287.5438,5.64);(288.9422,6.17);(291.4048,5.66);(295.5044,3.78);(296.1208,2.91);(315.5092,2.81);(317.197,13.46)
LC-MS/MS	LC-ESI-QFT	Negative	medium	View Spectrum	(50.130521,0.00005956);(50.189795,0.00008512);(51.10898,0.00007985);(51.988565,0.00008234);(51.996057,0.00008176);(52.086564,0.00006715);(53.129878,0.00007861);(53.778972,0.00007305);(54.932944,0.00010701);(56.726946,0.00007916);(56.759931,0.00009385);(57.010524,0.00007176);(59.360407,0.0000568);(60.268635,0.0000892);(61.157255,0.0000656);(61.491909,0.0001006);(61.987047,0.0000576);(62.543136,0.00006473);(63.17158,0.00006971);(63.514695,0.00009174);(64.183405,0.00007713);(64.470696,0.00007636);(66.086458,0.00007795);(66.828737,0.00010308);(68.640866,0.00008342);(69.416061,0.00007032);(69.809301,0.00006529);(71.187475,0.00007454);(72.055961,0.00006367);(74.989326,0.00338234);(75.189935,0.0000862);(77.362069,0.0000824);(78.357441,0.00008784);(79.955935,0.0001595);(80.629744,0.00007487);(81.033153,0.00910612);(81.483314,0.00010275);(82.238652,0.00008302);(82.705754,0.00008487);(83.048791,0.00054459);(83.110198,0.00007132);(84.292171,0.00007562);(84.995421,0.00006035);(85.772199,0.00008808);(85.991865,0.00006498);(86.503154,0.00011115);(86.54856,0.00006131);(86.561526,0.00007287);(86.849982,0.0000676);(89.481525,0.00007922);(89.633562,0.00012089);(89.978417,0.00007711);(90.222155,0.00008538);(90.368275,0.00009292);(90.852143,0.00007202);(91.020717,0.02551535);(92.02019,0.00469121);(92.023858,0.00169279);(92.46621,0.00008115);(92.926675,0.00008119);(92.999892,0.00064604);(93.017447,0.00235635);(93.85854,0.00007312);(99.689417,0.00009298);(100.529473,0.00009313);(102.232115,0.00006869);(102.703225,0.00006596);(106.312024,0.00009819);(107.045765,0.0000825);(108.0203,0.00008305);(110.322783,0.00007023);(110.991468,0.00006647);(111.0166,0.00008616);(111.103206,0.00009009);(111.445664,0.00009368);(112.907827,0.00010309);(112.978433,0.00008823);(113.447771,0.00008021);(116.058548,0.0000823);(116.513559,0.00009437);(117.613059,0.00009441);(122.036026,0.01241431);(123.03948,0.00035379);(123.043836,0.006992);(123.935494,0.00010966);(124.408642,0.00011384);(124.459827,0.00008087);(128.018419,0.00011423);(128.50663,0.00009229);(128.949295,0.00008258);(130.038466,0.00008232);(130.04901,0.00008313);(134.03586,0.00008684);(134.271844,0.00012575);(135.043817,0.00808787);(135.074044,0.00009109);(135.269068,0.00009796);(136.04705,0.00027488);(136.052137,0.00010609);(136.48668,0.00011136);(140.785353,0.00012065);(146.692951,0.00009531);(146.817392,0.00006868);(149.05972,0.00143175);(151.465445,0.00006974);(156.793535,0.00009377);(157.102249,0.00006757);(157.579379,0.00008409);(159.939066,0.00008832);(159.987742,0.00008498);(160.364268,0.00007082);(161.059601,0.00008678);(163.075322,0.00021517);(165.127458,0.00010356);(167.174277,0.00008882);(168.600958,0.00010738);(170.099071,0.00006588);(177.091056,0.00012193);(177.679349,0.00006847);(178.978146,0.00008682);(183.25142,0.00008599);(189.226036,0.00008106);(190.022745,0.0001039);(191.375213,0.00011861);(194.242604,0.00009686);(200.103209,0.00009134);(204.199779,0.000108);(211.449117,0.00008591);(213.465177,0.00008171);(214.751157,0.00007464);(215.150732,0.00202937);(215.157402,0.00174823);(215.17043,0.00132693);(220.074065,0.00006458);(220.385268,0.00009298);(226.584732,0.00006755);(232.145253,0.00007979);(235.639269,0.00007847);(252.957926,0.00009194);(255.232181,0.00017075);(255.728773,0.00010034);(262.435715,0.00007338);(268.891428,0.00011074);(271.20635,0.00438789);(271.242922,0.00070411);(271.943892,0.00008072);(272.21005,0.00050009);(273.222076,0.03713415);(274.225506,0.00734467);(274.746712,0.00009581);(285.600248,0.00008714);(289.077219,0.0000958);(299.814845,0.00010224);(302.993664,0.00008081);(303.130805,0.00008332);(305.782772,0.00006836);(308.645452,0.00008618);(311.202135,0.00008116);(313.162473,0.00011078);(313.217157,0.01270968);(314.220467,0.01057546);(315.198377,0.00049242);(315.232342,1.0);(316.23587,0.22398048);(316.780858,0.00009084);(317.238715,0.01383965);(318.51149,0.00007521)
LC-MS/MS	LC-ESI-QFT	Negative	high	View Spectrum	(50.2831,0.00069815);(50.511642,0.00037349);(50.959651,0.00057892);(51.741168,0.00045223);(52.375297,0.00048651);(52.377934,0.0005419);(53.629021,0.00044398);(54.628442,0.00052874);(55.670607,0.00047751);(57.033109,0.00063795);(57.333683,0.00060538);(58.856122,0.00039327);(59.468651,0.00045847);(59.713414,0.00038167);(59.715533,0.00052793);(60.914948,0.00047995);(61.013524,0.00035211);(61.328672,0.00058533);(62.797546,0.00041521);(63.151936,0.00039078);(63.426314,0.00041208);(63.736074,0.0003456);(63.827172,0.00059896);(64.158534,0.0004212);(64.471168,0.00048449);(66.691455,0.0006313);(66.701965,0.00058888);(66.76261,0.00047511);(67.461547,0.00043284);(67.895781,0.00037048);(69.829669,0.00059988);(71.166688,0.0004876);(72.450423,0.00040471);(72.635199,0.00042233);(73.475887,0.00038038);(74.894979,0.00040094);(74.989325,0.01665482);(76.033914,0.0004996);(77.653721,0.00042155);(80.127827,0.00041181);(81.033172,0.09986839);(82.036569,0.00053659);(83.01247,0.00054754);(83.048754,0.01252579);(85.839173,0.00042153);(86.283314,0.00044157);(88.361874,0.00035096);(89.352053,0.00039915);(91.020692,0.06175001);(92.020265,0.00648219);(92.023723,0.00149433);(92.999866,0.00349318);(93.01742,0.003234);(95.83354,0.00040167);(100.832611,0.00051857);(104.512644,0.00051464);(106.269712,0.00057424);(106.86444,0.00040292);(108.020292,0.00249079);(109.028427,0.00050507);(111.928369,0.00040716);(114.657212,0.00049823);(114.677359,0.00054936);(121.513552,0.00044523);(122.035988,0.10893523);(123.039388,0.00461008);(123.043789,0.03047784);(124.351806,0.00049181);(124.982071,0.00041149);(125.023077,0.00053462);(125.065107,0.00043663);(126.352371,0.00045151);(126.940127,0.00066303);(129.207335,0.0005182);(129.560769,0.00041745);(130.326667,0.00052305);(135.04382,0.08113028);(136.047035,0.00296958);(136.05192,0.00117135);(137.023454,0.00062421);(137.145171,0.00041287);(138.220653,0.00058054);(142.259727,0.00056255);(146.10665,0.00044651);(148.845856,0.00045614);(149.059539,0.02404822);(156.43233,0.00042987);(160.030672,0.00059142);(163.075093,0.00160316);(165.127215,0.00156102);(166.849776,0.00041034);(171.173011,0.00057462);(174.071675,0.00043104);(177.091215,0.00528072);(177.788814,0.00045554);(179.965822,0.00036979);(182.111714,0.00045802);(185.444871,0.00064948);(191.106963,0.00484304);(202.54755,0.00049652);(208.685544,0.00038894);(209.99469,0.0004712);(215.153,0.01759524);(215.168529,0.00135732);(215.546006,0.00039974);(218.744674,0.00054594);(229.917554,0.00073314);(232.310551,0.00047945);(243.527692,0.00068783);(244.904649,0.00047065);(248.451063,0.00037691);(250.033284,0.00040719);(255.212464,0.00040448);(257.882514,0.00044422);(263.231964,0.00052592);(271.20666,0.00665214);(271.242554,0.00113107);(273.222161,0.19099187);(274.225575,0.03679466);(275.227904,0.00049669);(275.465322,0.00052307);(289.535484,0.00045629);(294.723769,0.00051794);(297.186343,0.0004285);(298.19025,0.00051526);(299.995717,0.00037629);(304.929196,0.00046837);(313.068143,0.00062206);(313.217386,0.00576852);(314.221018,0.00108664);(315.232568,1.0);(316.235991,0.22772716);(317.239007,0.01098608);(318.904909,0.00046736)
LC-MS/MS	LC-ESI-QFT	Negative	high	View Spectrum	(50.092486,0.00222876);(50.261631,0.00202955);(50.799801,0.00265925);(52.018371,0.00251795);(52.148856,0.0034212);(53.22144,0.00296162);(53.535786,0.00253924);(54.274094,0.00199532);(54.596778,0.00315098);(54.785992,0.00195178);(55.012194,0.00324965);(55.438804,0.00240238);(55.911458,0.00300523);(56.308039,0.00356589);(56.457844,0.00307582);(57.069088,0.00191789);(58.156743,0.00291287);(58.594954,0.00217759);(59.265799,0.0024579);(60.799666,0.00234067);(61.877152,0.00248307);(61.934765,0.00231481);(61.986889,0.00272633);(62.219221,0.00245502);(62.831159,0.00281552);(63.641608,0.00207804);(64.6115,0.002673);(67.330857,0.00404085);(68.685948,0.00193676);(68.813921,0.00202148);(70.871895,0.00220943);(71.191101,0.00213374);(71.843588,0.00332787);(74.989395,0.20864402);(75.701512,0.00211925);(75.988867,0.01358173);(76.986359,0.0026124);(77.255464,0.00239474);(78.480485,0.00324087);(78.776957,0.00192909);(79.05384,0.00812392);(79.955742,0.00456767);(80.025281,0.00549886);(81.033165,0.64089259);(82.036541,0.00917433);(82.353544,0.00258875);(83.012405,0.01974583);(83.048799,0.02948457);(83.078457,0.00216151);(84.677838,0.00227107);(87.39977,0.00233776);(87.51197,0.00241394);(88.671233,0.00211546);(89.181014,0.00359353);(89.355905,0.00282488);(90.523534,0.00216429);(91.020661,0.13193174);(91.053952,0.02332352);(92.020243,0.0068588);(92.694937,0.0024303);(92.999985,0.06866734);(93.033233,0.01407827);(93.999452,0.00299162);(94.084309,0.0019914);(94.651892,0.00206341);(95.049041,0.00261939);(98.217211,0.00277299);(99.0406,0.00320906);(100.709744,0.00291624);(103.215644,0.00253774);(106.041398,0.00283179);(107.04889,0.0087916);(107.283307,0.0034435);(108.020399,0.0612423);(111.845828,0.00265064);(113.559997,0.00354876);(114.642767,0.0023604);(115.249909,0.00265643);(119.04899,0.002511);(122.036048,0.78497697);(122.765254,0.00214822);(123.039418,0.04253075);(123.043981,0.03958238);(124.075383,0.00300179);(125.023324,0.01795579);(125.799733,0.0023672);(126.2968,0.00241243);(127.278695,0.00218937);(130.034908,0.00311863);(132.626858,0.00273262);(133.064975,0.0023386);(135.043891,1.0);(136.047213,0.06096634);(136.26386,0.00354286);(137.023258,0.03189961);(137.099245,0.00232371);(140.594919,0.00365317);(141.128882,0.00211445);(145.608359,0.00221791);(146.266174,0.00355842);(149.059572,0.35357676);(150.062941,0.00695086);(151.6851,0.00283342);(153.891144,0.00320348);(157.846222,0.00203633);(157.929503,0.00383251);(158.661654,0.00190867);(159.537252,0.00239408);(162.084001,0.00230389);(163.075677,0.0168126);(165.108265,0.00217393);(172.515404,0.00221963);(177.091256,0.02692171);(177.874115,0.00235523);(184.406441,0.00323122);(184.923993,0.00254527);(191.106877,0.02980445);(195.781399,0.00339172);(195.791112,0.00258053);(195.806906,0.00268972);(200.299569,0.00230708);(204.248289,0.00255116);(205.122979,0.00511917);(206.83954,0.00308189);(209.045392,0.00226889);(212.80857,0.00244059);(213.672026,0.00305634);(219.995999,0.01121965);(220.005035,0.01429847);(223.196996,0.00222996);(226.150072,0.00337927);(231.9662,0.00253102);(233.678198,0.00335508);(237.327618,0.00203838);(239.522058,0.00305441);(240.273922,0.00234536);(240.971128,0.00234185);(245.154481,0.00261953);(250.713852,0.00288675);(256.439615,0.00362526);(263.73848,0.00235013);(264.37932,0.00244111);(269.046372,0.0020808);(273.159328,0.00250374);(273.222418,0.05861132);(274.224747,0.00362636);(284.847723,0.00378851);(288.185707,0.00250951);(312.993463,0.00229036);(314.908748,0.00271615);(315.232756,0.02538602)
LC-MS/MS	LC-ESI-QFT	Positive	medium	View Spectrum	(50.251898,0.0000697);(50.615889,0.00013407);(50.617468,0.00012617);(51.776953,0.00015137);(51.791892,0.00009042);(52.698522,0.00014882);(55.017239,0.00010137);(55.01858,0.01130843);(55.054942,0.00129528);(55.12827,0.0001723);(56.050238,0.00010446);(56.231042,0.00006657);(56.944089,0.00006311);(57.034192,0.00038528);(57.070618,0.01258949);(58.003564,0.00005858);(58.032754,0.00007139);(58.065825,0.00100121);(58.495712,0.00011452);(59.049864,0.00126277);(59.99233,0.00010761);(60.045111,0.00339134);(61.01132,0.00030631);(61.813556,0.00009095);(62.019079,0.00007556);(62.039914,0.00013657);(62.060684,0.00071837);(62.982398,0.00168982);(63.218986,0.00013571);(63.357172,0.00015693);(63.51504,0.00013781);(63.813346,0.00010038);(63.821519,0.00006788);(64.258367,0.00013925);(67.0549,0.00435353);(67.785704,0.00014041);(68.586457,0.00006144);(69.034146,0.00008797);(69.070528,0.00327027);(70.065766,0.00335734);(70.464123,0.00015286);(71.049715,0.00055703);(71.086191,0.00931426);(71.98866,0.00008683);(72.081372,0.00011144);(73.02891,0.00007313);(73.395024,0.00007012);(74.060597,0.00008962);(74.209601,0.0000719);(74.317444,0.00014769);(74.571044,0.00011161);(75.823877,0.00014755);(75.85698,0.00012076);(76.03985,0.00015475);(76.814469,0.00011035);(78.261389,0.00010152);(78.418048,0.000143);(79.021738,0.00124803);(79.054762,0.00057566);(79.388204,0.00005791);(79.430627,0.00006995);(80.049957,0.00010422);(80.698905,0.00008582);(80.948344,0.00285571);(81.070421,0.00661941);(81.963932,0.00007633);(82.37524,0.0001095);(82.378484,0.00010187);(82.945423,0.00128753);(83.04972,0.00008095);(83.086016,0.00261737);(83.460052,0.00011394);(84.081223,0.00027646);(84.284537,0.00011981);(84.7735,0.00007149);(85.065284,0.0006691);(85.07702,0.000065);(85.101717,0.00616575);(85.297309,0.00013803);(86.060569,0.05260621);(86.063494,0.00049152);(86.096969,0.04171229);(86.100008,0.00019087);(87.044482,0.00312294);(87.063865,0.00153985);(87.100262,0.00186155);(88.047842,0.00020577);(88.076194,0.01432012);(88.700393,0.00007079);(88.777116,0.00010989);(89.060192,0.00813941);(89.079119,0.00012321);(90.063475,0.00024963);(91.054568,0.00033017);(91.480535,0.00008488);(93.07027,0.00175372);(93.136207,0.00012066);(93.192988,0.00011067);(94.75121,0.00012906);(95.049388,0.00021975);(95.085906,0.00677587);(96.059941,0.00015037);(96.089237,0.00008055);(96.284656,0.00015118);(96.921983,0.00037446);(97.065143,0.00170387);(97.101571,0.00124702);(98.779868,0.0001559);(99.044344,0.00020614);(99.080729,0.00034238);(99.838897,0.000062);(100.075926,0.00110441);(100.282266,0.00007031);(100.719346,0.00010437);(100.833584,0.00012275);(101.003552,0.01029002);(101.023474,0.00007065);(101.060109,0.00035564);(102.091647,0.01011716);(102.334292,0.0000975);(102.585991,0.00014159);(103.039148,0.00076877);(103.790859,0.00011686);(104.655099,0.00006298);(105.070381,0.00054181);(106.086558,0.03199329);(106.439584,0.00011395);(107.049411,0.01773665);(107.085721,0.0021105);(107.089704,0.0004525);(108.05277,0.0001895);(108.080949,0.00189087);(109.044976,0.00034951);(109.064967,0.00024402);(109.101374,0.00538437);(109.82816,0.0001493);(109.947603,0.00012628);(110.104411,0.00010756);(111.013906,0.00012295);(111.044255,0.00010598);(111.080764,0.00029406);(111.116595,0.00007298);(111.452275,0.00010564);(112.02116,0.00011701);(112.895814,0.00029334);(113.059939,0.0450932);(113.06463,0.0002807);(114.063173,0.00089806);(116.736078,0.00012181);(118.086299,0.00061811);(118.1789,0.00007516);(119.085606,0.00148333);(119.65493,0.00019459);(119.912884,0.00006572);(120.749431,0.00006538);(121.064934,0.00069775);(121.101266,0.00217753);(121.667386,0.00013379);(123.044078,0.00432285);(123.080362,0.00039805);(123.116913,0.00485355);(123.770916,0.00013627);(124.047397,0.00007305);(125.059786,0.00021361);(125.096083,0.00025924);(125.743059,0.00016504);(126.091375,0.01621239);(127.036819,0.00047307);(127.075225,0.00008569);(127.094625,0.0007928);(128.106902,0.00007153);(129.054092,0.00009784);(131.070296,0.00041553);(132.072925,0.00006576);(133.085737,0.00117018);(133.101109,0.00100161);(134.080927,0.00064803);(135.080311,0.00115579);(135.116712,0.00131799);(136.074919,0.00025965);(137.059603,0.00062103);(137.09582,0.00052761);(137.132343,0.00023123);(138.852535,0.00009805);(139.9748,0.00014998);(140.959218,0.00386075);(141.090634,0.00009452);(141.509659,0.0001054);(142.159032,0.00058436);(143.06972,0.00006363);(145.101125,0.00025983);(146.111204,0.00017123);(146.117478,0.01782119);(147.080341,0.00008844);(147.116241,0.00041267);(149.059568,0.0014333);(149.095824,0.00061627);(149.13229,0.00027481);(151.074992,0.00006721);(151.096398,0.0002452);(151.111453,0.00035563);(152.951647,0.0000618);(152.989442,0.00020268);(153.246582,0.00017185);(154.823494,0.00007902);(155.05522,0.00011179);(156.217687,0.00016691);(159.116604,0.00028129);(159.475303,0.00016925);(160.250542,0.00011601);(161.095688,0.00011736);(161.132195,0.00053156);(163.075222,0.00206298);(163.096309,0.00009845);(163.111738,0.00032301);(163.147851,0.0002567);(164.07865,0.00009705);(164.518909,0.00008324);(164.920216,0.00013412);(164.998618,0.00007545);(165.09102,0.00008419);(168.940664,0.00007508);(169.123323,0.00006938);(169.76255,0.00017521);(170.829539,0.00015058);(171.062586,0.0205889);(173.078204,0.0010393);(173.132321,0.00041818);(174.013626,0.00065291);(175.111791,0.00018349);(175.147298,0.0001111);(177.090771,0.00043614);(177.127867,0.00008894);(177.163631,0.0000714);(179.022195,0.00630401);(179.105722,0.00008457);(180.023472,0.0003029);(181.019835,0.00015562);(181.123358,0.00014454);(181.179526,0.00007558);(183.761568,0.00008284);(185.133138,0.0000907);(187.057817,0.00104542);(187.111583,0.00009151);(187.147756,0.00030799);(189.090826,0.00038729);(189.127341,0.00018874);(189.879044,0.00011955);(190.432444,0.00015888);(191.106564,0.00008496);(192.101692,0.06112066);(192.345562,0.00018587);(192.961011,0.00027708);(193.105394,0.00674354);(197.012125,0.00157052);(197.03293,0.00066133);(197.974424,0.0000938);(198.083522,0.00016557);(199.132722,0.00290943);(201.163498,0.00006784);(202.037883,0.00014353);(202.179851,0.00009289);(203.143786,0.00009987);(205.666445,0.00016493);(206.97738,0.00049024);(209.015286,0.00009631);(210.971981,0.00023799);(211.143959,0.00607297);(212.146632,0.00007777);(212.20056,0.00060651);(215.0224,0.0009138);(215.08885,0.04901614);(215.107201,0.00489477);(215.118464,0.00168609);(215.143328,0.00009413);(216.122971,0.00138806);(216.539086,0.00017085);(217.104427,0.00562404);(220.169143,0.00081872);(221.496455,0.00011534);(224.349003,0.00013286);(224.529124,0.00011564);(225.333544,0.0001381);(226.179504,0.0003316);(230.188834,0.0000749);(231.083769,0.00480544);(233.075248,0.00012418);(238.877521,0.00015744);(241.194932,0.00010839);(243.119472,0.00023748);(243.210455,0.00061141);(247.654757,0.00013682);(251.139471,0.00015335);(253.194576,0.00026388);(254.247134,0.00018554);(254.945667,0.00023399);(255.06157,0.00007797);(255.174919,0.00006841);(255.210786,0.00056775);(257.015367,0.00103331);(257.226315,0.00009377);(258.2207,0.00016448);(259.115061,0.00289865);(259.205711,0.00062429);(261.13058,0.10271326);(262.912661,0.00007882);(263.164154,0.00007554);(265.990553,0.00007034);(268.977894,0.00147247);(269.979104,0.00009467);(270.278019,0.00031125);(271.205257,0.00202391);(272.209534,0.00008172);(273.220426,0.00064037);(274.842294,0.00007753);(275.109514,0.00710512);(275.902279,0.00015638);(276.249157,0.00012334);(276.908434,0.00010153);(280.924218,0.00011153);(285.009518,0.00184301);(286.009533,0.00028023);(287.110047,0.00012022);(287.145148,0.00013729);(298.166926,0.00074001);(298.237516,0.00038584);(298.309783,0.00296518);(299.200637,0.00009432);(300.195834,0.0001354);(300.230835,0.00008043);(300.252843,0.00055586);(301.216244,0.0002323);(302.059351,0.00556177);(303.056275,0.00101162);(304.923907,0.00055201);(307.638454,0.00011779);(310.844086,0.00009111);(312.838451,0.00137019);(315.177454,0.00561513);(315.214372,0.00070853);(315.240541,0.00437637);(315.287133,0.00013577);(315.344908,0.00705857);(316.108735,0.00028042);(316.146209,0.00134148);(316.179432,0.00793288);(316.211561,0.00290007);(316.227319,0.00293886);(316.245604,0.00164801);(316.263824,0.00367283);(316.303792,0.00113315);(316.320618,0.09185542);(316.351414,0.00039263);(317.099319,0.00037462);(317.120466,0.0106535);(317.133622,0.00116429);(317.157131,0.02039371);(317.193027,0.04069968);(317.210772,0.00315391);(317.263849,0.00020576);(317.285,0.00012558);(317.323841,0.01881921);(318.124464,0.00017708);(318.169205,0.0015046);(318.196994,0.00432921);(318.242493,0.00595082);(318.260886,0.0007883);(318.280169,0.00897668);(318.314145,0.00324998);(319.136019,1.0);(319.171466,0.05131747);(319.273852,0.00263614)
LC-MS/MS	LC-ESI-QFT	Positive	high	View Spectrum	(50.495135,0.00051197);(50.590619,0.00105692);(51.656236,0.00053306);(52.506064,0.00126218);(52.532604,0.00045292);(53.246457,0.00087987);(53.852619,0.00100764);(54.261803,0.00153414);(54.572047,0.00125604);(55.018597,0.09159451);(55.054949,0.01337614);(55.216961,0.0012425);(55.352916,0.00126456);(55.514185,0.00123511);(55.810074,0.00106214);(56.435518,0.00095197);(56.625433,0.00091642);(56.913693,0.00056094);(56.965535,0.00077904);(56.971622,0.0011181);(57.034193,0.00215653);(57.07061,0.10140698);(57.806046,0.00130038);(58.065825,0.00977987);(58.073918,0.00063374);(58.228787,0.00057189);(59.049802,0.00365904);(60.045088,0.010525);(60.124084,0.00101217);(61.011323,0.00216676);(62.060702,0.00218619);(62.832407,0.00128758);(62.936748,0.00127378);(62.964448,0.0005121);(62.982453,0.00752442);(63.587475,0.00058837);(64.209614,0.00108968);(65.05315,0.00095119);(67.054891,0.03046891);(67.800311,0.00102815);(68.391049,0.00090289);(69.070472,0.01713392);(69.306278,0.00086268);(70.065746,0.04789313);(71.049788,0.00333288);(71.068827,0.00100073);(71.086189,0.0551844);(71.222199,0.00123046);(71.548027,0.00119908);(73.028968,0.00116606);(74.752166,0.00123405);(75.57266,0.00119624);(76.102736,0.00051322);(77.071744,0.00050351);(79.021571,0.00306483);(79.054757,0.00938649);(80.049984,0.00670612);(80.948379,0.00695608);(80.975635,0.00090547);(81.033828,0.00060345);(81.070393,0.03969397);(82.073837,0.00123392);(82.945503,0.0015995);(83.049637,0.00252809);(83.086046,0.00834189);(84.081299,0.00099323);(84.515231,0.00133025);(85.065329,0.00179612);(85.10165,0.02251446);(86.06057,0.29755007);(86.096976,0.17367905);(87.044584,0.01431529);(87.063849,0.00551411);(87.100215,0.00361439);(87.580589,0.00055996);(88.073264,0.00148241);(88.076174,0.11974616);(89.06024,0.01533006);(89.079528,0.00138035);(89.976592,0.00113402);(91.054565,0.00205885);(92.246337,0.00053389);(93.070251,0.01134803);(95.049543,0.00309107);(95.085896,0.03212535);(96.089309,0.000627);(97.065062,0.0037224);(97.101548,0.00340559);(97.527502,0.00062797);(99.044363,0.00068246);(99.608985,0.00099213);(101.003483,0.01659132);(101.059944,0.00070385);(101.507175,0.00118659);(102.091698,0.04645241);(103.0393,0.00136049);(105.070261,0.00160808);(105.880982,0.00103354);(106.086579,0.13382249);(107.049419,0.15646649);(107.085736,0.01447094);(107.089528,0.00154891);(108.004788,0.0006286);(108.052823,0.005625);(108.080898,0.00540173);(108.819383,0.00123117);(109.101468,0.02180152);(109.939684,0.00142556);(110.104409,0.00078617);(111.080469,0.00188333);(111.730106,0.00053151);(112.897586,0.00062531);(113.059945,0.11279306);(114.063045,0.00258847);(114.091582,0.0005352);(117.945554,0.00139876);(118.086164,0.00194684);(119.085861,0.0041686);(121.064805,0.00168101);(121.101217,0.007386);(123.044127,0.01355208);(123.080402,0.00182125);(123.116847,0.00835959);(125.095903,0.00092226);(125.418167,0.00094434);(126.091464,0.07009007);(127.036716,0.00086614);(127.094503,0.00060371);(129.800457,0.00049854);(130.190367,0.00136447);(130.574928,0.0009245);(130.69043,0.00099438);(131.069843,0.00055612);(131.085817,0.00109226);(133.10101,0.00458968);(134.096566,0.00112942);(135.080232,0.00170837);(135.116683,0.00153885);(136.701747,0.00132138);(136.800414,0.00094867);(137.059359,0.00092188);(140.959182,0.00800435);(141.866518,0.00116897);(142.1536,0.00091725);(143.085431,0.00080437);(145.100938,0.00280019);(146.117403,0.03946253);(146.974245,0.00096184);(147.080062,0.0009705);(147.116587,0.00119908);(148.972298,0.00059842);(149.011992,0.00062697);(149.059343,0.00126989);(149.096221,0.00295399);(149.132156,0.00107244);(149.281511,0.00095025);(151.074667,0.00064974);(152.747877,0.00056576);(153.65687,0.00139219);(157.100692,0.00061937);(159.105179,0.00094222);(159.116576,0.00195773);(161.132616,0.00171126);(161.860317,0.00116245);(162.998449,0.00052799);(163.074958,0.00417112);(163.974187,0.00102301);(164.690915,0.00054084);(171.062728,0.08903171);(172.235465,0.00059353);(173.07841,0.00677753);(175.075564,0.00062817);(175.111873,0.00067948);(175.148481,0.00058297);(175.471749,0.00115472);(176.831052,0.00087482);(178.251272,0.00049016);(179.002322,0.00126021);(179.022139,0.02330522);(185.261068,0.00135905);(189.127228,0.00116309);(190.12414,0.0006001);(192.101724,0.08841217);(193.105445,0.00462467);(197.012097,0.00966399);(197.033382,0.00130216);(198.84765,0.00066993);(199.133132,0.00198715);(201.040812,0.00065726);(201.164917,0.00117652);(202.295253,0.0013802);(206.118457,0.00131123);(206.977342,0.00121261);(215.022327,0.00265831);(215.088937,0.24301655);(215.10808,0.0280672);(215.120504,0.00524735);(216.122709,0.00095502);(217.104543,0.03403777);(231.083613,0.00643182);(234.897717,0.0006074);(235.84666,0.0006042);(238.492167,0.00114673);(238.91366,0.00066683);(240.910091,0.00063522);(246.08025,0.00140071);(253.129639,0.00103679);(256.139158,0.00062901);(259.115081,0.00462392);(261.130643,0.46379029);(262.686203,0.00091524);(268.977706,0.00478161);(269.18706,0.00128233);(270.278795,0.0006466);(275.10995,0.01834115);(285.009722,0.00822443);(286.009996,0.00072329);(286.026916,0.00083341);(287.316485,0.00140506);(298.310109,0.00577669);(302.058136,0.0061629);(302.247361,0.00455373);(303.054391,0.0005767);(308.145416,0.00096349);(312.838425,0.00317169);(314.091021,0.00117656);(315.175275,0.00131976);(315.344651,0.00213147);(316.175646,0.00092204);(316.226964,0.00105839);(316.263719,0.00407008);(316.300123,0.00816701);(316.320352,0.07983971);(317.12003,0.00438384);(317.156582,0.03278283);(317.193121,0.06328424);(317.323986,0.01297157);(318.195759,0.00132321);(318.242275,0.00488196);(318.278834,0.01686574);(318.314998,0.00898106);(319.135923,1.0);(319.17197,0.07363755);(319.274396,0.00200651)
LC-MS/MS	LC-ESI-QFT	Positive	high	View Spectrum	(50.358836,0.00191128);(51.413089,0.00212506);(51.713776,0.00385014);(53.002962,0.00990022);(53.039308,0.00482022);(53.388631,0.00188697);(54.792468,0.0018286);(54.944227,0.00201001);(55.018603,0.50268911);(55.055013,0.14502685);(56.050185,0.02492249);(56.678263,0.00399642);(56.965554,0.05487236);(57.034281,0.00679928);(57.070631,0.36255497);(57.341831,0.00334283);(58.06588,0.12736853);(58.073833,0.00256716);(58.462187,0.00454486);(58.863653,0.00204429);(59.049875,0.01881771);(59.056365,0.00193101);(59.344277,0.0038521);(59.520659,0.00432212);(59.533168,0.0033295);(59.729172,0.00367295);(60.045122,0.01528998);(61.011434,0.01105612);(61.137111,0.00463235);(61.566927,0.00194735);(62.019303,0.00379742);(62.235033,0.00181599);(62.982501,0.01041717);(65.039339,0.00222439);(65.285062,0.00547257);(65.938638,0.00203338);(66.496943,0.00329232);(67.054915,0.21409065);(68.058234,0.00354911);(68.440622,0.00191768);(69.034278,0.00289303);(69.07056,0.09809668);(69.231973,0.00400581);(70.065772,0.3043095);(70.07388,0.00212242);(71.049738,0.00660923);(71.08619,0.08697294);(72.044815,0.00298755);(72.679919,0.00313995);(73.029146,0.00296493);(73.04744,0.00419714);(73.613879,0.0036185);(74.060809,0.00919272);(75.033488,0.00351417);(77.640438,0.00506006);(79.021748,0.01176706);(79.054816,0.14181357);(79.092375,0.0033287);(79.257405,0.00191092);(80.050051,0.02591186);(80.058585,0.00328432);(80.948461,0.01810863);(81.033866,0.00283397);(81.070466,0.21504978);(81.085298,0.00478416);(82.06567,0.0081237);(82.073783,0.00202533);(82.945601,0.00480536);(83.049772,0.00883533);(83.086072,0.01252611);(83.316184,0.00322445);(83.951084,0.00342566);(84.044939,0.00212112);(84.081372,0.03571608);(84.533077,0.00441497);(85.065424,0.00729157);(85.101533,0.01013118);(85.601393,0.00414412);(86.05169,0.00192801);(86.06056,1.0);(86.096957,0.64736813);(87.044566,0.01808376);(87.063974,0.02313265);(87.100325,0.00803726);(88.076232,0.27135545);(89.060231,0.00743456);(90.553654,0.00338458);(91.054729,0.07476818);(91.057741,0.00672372);(91.173048,0.00336901);(92.057763,0.00193391);(92.908613,0.00439259);(93.070292,0.08379515);(94.06572,0.00450939);(94.536201,0.00432214);(95.04966,0.05127517);(95.085996,0.12905373);(95.17658,0.00373112);(97.065252,0.00761306);(97.101741,0.00300101);(98.060466,0.00225866);(99.044386,0.00483645);(100.076214,0.00408927);(100.112547,0.00564315);(102.091653,0.09046927);(104.068716,0.00475272);(104.841044,0.00196591);(105.07014,0.05790646);(106.065535,0.00541627);(106.086541,0.07767565);(107.049442,0.843888);(107.053118,0.00685049);(107.073289,0.0056365);(107.085917,0.06177525);(107.920921,0.00197232);(108.052755,0.04346533);(108.081051,0.01301039);(109.064935,0.0050292);(109.097835,0.00202225);(109.101424,0.04563814);(110.508074,0.00453304);(110.51254,0.0045006);(110.622993,0.00428257);(111.080707,0.00658238);(111.191292,0.00355946);(113.059919,0.06504595);(113.149367,0.00341439);(114.317079,0.00206409);(115.983361,0.00354297);(119.019315,0.00356034);(119.085721,0.03371921);(120.080933,0.01096397);(121.064943,0.00635115);(121.101381,0.01371278);(122.383807,0.00374256);(123.044128,0.03610837);(123.080692,0.00266741);(123.116724,0.00209051);(126.091403,0.21759477);(129.070009,0.00280996);(129.166126,0.00172606);(130.819313,0.00429904);(131.085248,0.01058035);(132.063848,0.0036847);(132.081087,0.00232092);(132.723835,0.00449741);(133.101277,0.0070273);(134.096518,0.02664313);(135.080606,0.01071287);(135.605692,0.00434553);(137.011611,0.00493111);(137.715757,0.00480823);(141.4278,0.00502662);(142.65892,0.00213779);(144.080707,0.00455977);(145.032228,0.00330953);(145.100802,0.00429073);(145.77973,0.00530773);(146.011722,0.00206219);(146.158414,0.00366509);(146.876277,0.00372066);(146.974521,0.00575701);(147.116576,0.00235208);(147.434318,0.00346234);(148.112182,0.00221389);(149.059646,0.00293244);(149.176087,0.00345764);(150.968958,0.0022167);(152.193765,0.0032658);(153.519339,0.00416535);(155.781306,0.00426525);(160.112022,0.00203046);(161.131696,0.00229073);(161.513648,0.00402704);(163.667197,0.00434567);(163.965801,0.00185152);(163.998764,0.01075144);(166.212434,0.00244396);(167.08395,0.00381209);(171.063151,0.01294854);(171.459622,0.00459213);(179.022042,0.01238241);(182.145958,0.0048842);(183.485056,0.00199839);(186.1266,0.00226663);(186.865956,0.0034354);(188.859304,0.00230351);(190.158827,0.00233093);(192.101419,0.00643878);(195.826013,0.00356145);(195.854185,0.00213056);(197.012386,0.0078262);(201.11251,0.00415074);(205.452447,0.0019126);(208.115395,0.00196952);(214.850524,0.00207059);(215.088861,0.05639563);(218.191034,0.00462881);(219.966879,0.03042159);(220.737387,0.0019424);(222.899295,0.002142);(232.161259,0.00450308);(233.31455,0.00502104);(238.90008,0.00421034);(238.913722,0.01279349);(239.360995,0.00237378);(247.186301,0.00358626);(248.725845,0.0049353);(259.963239,0.00538843);(261.130844,0.05354097);(267.538633,0.00445732);(268.978048,0.02770191);(268.992275,0.00197705);(269.150751,0.00530324);(269.978543,0.00458489);(269.996334,0.01058444);(270.957356,0.00275789);(272.186906,0.00397367);(276.091672,0.0037159);(279.099407,0.00550794);(285.379482,0.00535301);(287.830938,0.00224631);(288.317905,0.00565919);(288.83826,0.0047871);(302.246149,0.00195296);(302.818001,0.0072702);(312.46288,0.00500076);(313.920846,0.00223448);(316.300457,0.00309222);(318.315101,0.00313277);(319.13577,0.0039362)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.05477522,0.8661550774);(55.05477522,1.554960158);(57.07042529,1.139373473);(69.07042529,0.8512057714);(83.08607535,0.8547923749);(95.08607535,1.515750017);(97.10172542,1.133828499);(109.1017254,0.8407015785);(123.1173755,0.848419611);(137.0602545,0.8437424711);(137.1330255,0.848419611);(151.0759046,0.8324832889);(151.1486756,0.848419611);(165.0915547,0.838487778);(165.1643257,0.848419611);(179.1799757,0.848419611);(193.1228548,0.838487778);(193.1956258,2.193777752);(207.1385048,0.838487778);(207.2112759,2.090626034);(219.1385048,1.536803575);(221.1541549,1.140783331);(233.1541549,0.848419611);(247.169805,0.848419611);(259.169805,1.536803575);(261.185455,1.140783331);(273.185455,0.848419611);(287.2011051,0.8352686735);(289.2167552,0.8802098436);(299.2374906,1.795944305);(317.2480553,67.11318665)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(41.03912516,2.136646548);(43.05477522,2.984185473);(53.03912516,4.684451688);(55.05477522,3.639470946);(57.07042529,2.121529673);(69.07042529,2.741079033);(83.08607535,2.627319445);(93.07042529,3.406625206);(95.08607535,2.911900313);(109.1017254,2.313532246);(123.1173755,2.54113699);(137.0602545,2.504985214);(137.1330255,2.54113699);(151.0759046,2.289965443);(151.1486756,2.54113699);(165.0915547,2.328887341);(165.1643257,2.54113699);(179.1799757,2.54113699);(193.1228548,2.328887341);(193.1956258,6.486434751);(207.1385048,2.328887341);(207.2112759,4.601618248);(217.1228548,4.021299523);(219.1385048,3.332324521);(221.1541549,2.138388514);(233.1541549,2.54113699);(247.169805,2.54113699);(259.169805,3.332324521);(261.185455,2.138388514);(273.185455,2.54113699);(317.2480553,12.27177224)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03912516,9.330918615);(43.05477522,7.137476413);(53.03912516,6.501305636);(55.05477522,3.967081818);(67.05477522,2.40874898);(69.07042529,4.408259343);(83.08607535,3.049381852);(107.0860754,1.887010198);(121.1017254,1.887010198);(123.1173755,3.07239126);(135.1173755,1.887010198);(137.0602545,2.3425667);(137.1330255,3.07239126);(151.1486756,3.07239126);(163.0759046,1.887010198);(163.1486756,1.887010198);(165.1643257,3.07239126);(177.0915547,1.887010198);(177.1643257,1.887010198);(179.1799757,3.07239126);(189.1643257,2.533969614);(191.1072047,1.887010198);(191.1799757,3.325627641);(193.1956258,6.010910115);(207.2112759,2.436725599);(219.1385048,2.488585236);(233.1541549,3.07239126);(247.169805,3.07239126);(259.169805,2.488585236);(273.185455,3.07239126);(299.2374906,1.894645539)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(41.00273965,0.3352073566);(43.05477522,0.0857286749);(55.05477522,0.1618920439);(57.07042529,0.2452558044);(95.08607535,0.161979058);(97.10172542,0.2452558044);(109.0289544,0.1650423645);(123.0446045,0.1109390882);(137.0602545,0.0857286749);(137.1330255,0.0857286749);(151.0759046,0.0857286749);(151.1486756,0.0857286749);(165.0915547,0.0857286749);(165.1643257,0.0857286749);(179.1072047,0.0857286749);(219.1385048,0.161979058);(221.1541549,0.2452558044);(241.1956258,0.0920987283);(243.2112759,0.1787159467);(245.2269259,0.4537928001);(247.169805,0.0857286749);(259.169805,0.161979058);(261.185455,0.2452558044);(271.2061905,0.1199624361);(273.2218405,0.28559848);(283.2061905,0.1041870629);(285.2218405,0.1452698296);(287.2011051,0.3040390556);(297.2218405,0.7683591565);(299.2011051,0.2264697578);(315.2324052,94.30990743)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(55.05477522,0.6015193278);(57.07042529,0.7526054329);(95.08607535,0.6026267984);(97.10172542,0.7526054329);(109.0289544,0.4867680413);(123.0446045,0.5728126548);(137.0602545,0.4045402742);(137.1330255,0.4045402742);(151.0759046,0.4045402742);(151.1486756,0.4045402742);(165.0915547,0.4045402742);(165.1643257,0.4045402742);(219.1385048,0.6026267984);(221.1541549,0.7526054329);(233.1541549,0.4045402742);(241.1956258,0.7403370289);(243.2112759,0.4691498453);(245.2269259,0.9353028992);(247.169805,0.4045402742);(259.169805,0.6026267984);(261.185455,0.7526054329);(269.1905404,0.5937110055);(271.2061905,1.419051015);(273.2218405,2.796980366);(283.2061905,1.032907765);(285.185455,0.5988864996);(285.2218405,0.6147222047);(287.2011051,1.117972546);(297.2218405,1.727311421);(299.2011051,0.7790616179);(315.2324052,77.45888144)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,3.985662399);(55.05477522,2.991139741);(95.08607535,3.47414843);(109.0289544,3.817587449);(123.0446045,3.590242199);(123.1173755,2.348459715);(137.0602545,2.348459715);(137.1330255,2.348459715);(151.0759046,2.348459715);(151.1486756,2.348459715);(165.0915547,2.348459715);(165.1643257,2.348459715);(179.1072047,2.348459715);(179.1799757,2.348459715);(191.1799757,2.547945502);(193.1228548,2.348459715);(207.1385048,2.348459715);(219.1385048,3.47414843);(233.1541549,2.348459715);(241.1956258,5.518719799);(245.2269259,3.595646415);(247.169805,2.348459715);(259.169805,3.47414843);(269.1905404,2.378994047);(271.2061905,3.361608679);(273.2218405,5.85713799);(283.2061905,4.197934098);(285.2218405,2.497302724);(297.2218405,3.244834765);(299.2011051,7.014957504);(315.2324052,4.447865101)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(315.23295,100.0);(315.23295,100.0);(315.23295,100.0);(315.23295,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(123.04515,6.96);(123.04515,6.96);(123.04515,6.96);(123.04515,6.96);(179.10775,2.2);(221.1547,2.14);(261.186,4.1);(261.186,4.1);(273.22239,2.0);(273.22239,2.0);(287.23804,2.06);(313.2173,1.67);(315.23295,100.0);(315.23295,100.0);(315.23295,100.0);(315.23295,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,42.8);(57.03459,9.29);(65.03967,40.71);(65.03967,40.71);(67.05532,24.75);(67.05532,24.75);(68.9982,10.76);(107.08662,10.09);(109.0295,12.84);(109.0295,12.84);(119.08662,11.4);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.11792,11.94);(133.0295,13.43);(133.0295,13.43);(133.0295,13.43);(135.04515,21.25);(135.04515,21.25);(135.04515,21.25);(135.11792,15.78);(137.0608,31.1);(137.0608,31.1);(137.0608,31.1);(143.10775,10.7);(143.10775,10.7);(147.04515,12.61);(147.04515,12.61);(147.04515,12.61);(147.04515,12.61);(151.07645,11.64);(151.07645,11.64);(157.1234,8.65);(177.0921,8.91);(179.18052,9.12);(191.10775,9.3);(191.18052,11.12);(229.1234,9.36);(243.13905,10.11);(259.17035,11.59);(273.186,12.23);(273.22239,16.81);(273.22239,16.81);(287.20165,12.39);(297.22239,19.23);(315.23295,16.89);(315.23295,16.89);(315.23295,16.89);(315.23295,16.89)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(55.05423,1.94);(67.05423,1.31);(77.03858,2.7);(79.05423,4.64);(79.05423,4.64);(81.06988,3.06);(81.06988,3.06);(91.05423,1.6);(93.06988,3.08);(95.08553,1.97);(107.08553,2.16);(109.10118,2.24);(123.04406,2.14);(123.04406,2.14);(123.04406,2.14);(123.11683,1.43);(125.05971,1.55);(125.05971,1.55);(125.05971,1.55);(131.10666,1.36);(133.10118,1.54);(151.14813,2.18);(165.16378,1.79);(189.09101,1.4);(193.12231,2.14);(201.16378,1.3);(203.10666,1.95);(205.19508,2.86);(207.13796,1.57);(207.21073,5.07);(221.15361,8.32);(233.15361,2.03);(247.16926,1.64);(263.20056,3.27);(299.23694,4.24);(317.24751,100.0);(317.24751,100.0);(317.24751,100.0);(317.24751,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(41.03858,13.91);(55.05423,65.14);(65.03858,19.85);(67.05423,70.61);(69.06988,20.53);(77.03858,24.56);(79.05423,28.89);(79.05423,28.89);(81.06988,63.21);(81.06988,63.21);(91.05423,60.14);(93.06988,56.98);(95.08553,45.86);(105.06988,13.6);(107.04914,20.18);(107.08553,44.04);(111.04406,19.93);(111.04406,19.93);(111.04406,19.93);(119.08553,24.64);(121.10118,23.67);(123.04406,15.35);(123.04406,15.35);(123.04406,15.35);(133.10118,44.7);(135.04406,13.7);(135.04406,13.7);(137.05971,22.68);(137.05971,22.68);(137.05971,22.68);(147.11683,16.87);(179.10666,23.52);(193.12231,15.95);(203.10666,17.64);(245.22638,14.09);(263.20056,14.09);(299.23694,63.15);(315.23186,34.82);(317.24751,100.0);(317.24751,100.0);(317.24751,100.0);(317.24751,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03858,14.09);(55.05423,55.71);(63.02293,11.51);(65.03858,6.12);(67.05423,100.0);(69.06988,7.04);(73.02841,5.76);(77.03858,36.15);(79.05423,30.88);(79.05423,30.88);(81.06988,30.83);(81.06988,30.83);(89.03858,10.86);(91.05423,56.36);(93.06988,21.91);(95.08553,7.26);(103.05423,7.88);(105.06988,11.33);(107.04914,9.74);(117.06988,5.96);(119.08553,5.34);(123.04406,9.98);(123.04406,9.98);(123.04406,9.98);(123.08044,4.75);(125.05971,5.74);(125.05971,5.74);(125.05971,5.74);(133.10118,4.92);(135.08044,6.85);(151.07536,6.32);(151.07536,6.32);(151.07536,6.32);(153.09101,7.02);(153.09101,7.02);(153.09101,7.02);(153.09101,7.02);(187.11174,6.61);(193.12231,6.42);(271.20564,5.39);(299.23694,4.7)

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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Showing entry for 5-Pentadecadienylresorcinol