precursor

Showing entry for Apigenin 7,4'-dimethyl ether

Identification

PhytoHub ID
PHUB000862
Name
Apigenin 7,4'-dimethyl ether
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
298.294
Monoisotopic Mass
298.084123551
Chemical Formula
C17H14O5
IUPAC Name
5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one
InChI Key
LZERJKGWTQYMBB-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-9,18H,1-2H3
SMILES
COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC)C=C2O1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.16e-02 g/l
LogS (ALOGPS)
-3.97
LogP (ALOGPS)
3.56
Hydrogen Acceptors
5
Hydrogen Donors
1
Rotatable Bond Count
3
Polar Surface Area
64.99000000000001
Refractivity
81.8785
Polarizability
30.984313180630792
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.485557942629644
pKa (strongest acidic)
7.365720396590681
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavones

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
O-methylated flavonoids
Direct Parent Name
7-O-methylated flavonoids
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "4'-O-methylated flavonoids", "5-hydroxyflavonoids", "Alkyl aryl ethers", "Anisoles", "Chromones", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Methoxybenzenes", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Pyranones and derivatives", "Vinylogous acids"]
External Descriptor Annotations
["Flavones and Flavonols", "dimethoxyflavone", "flavones", "monohydroxyflavone"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "4p-methoxyflavonoid-skeleton", "5-hydroxyflavonoid", "7-methoxyflavonoid-skeleton", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Ether", "Flavone", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Methoxybenzene", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol ether", "Phenoxy compound", "Pyran", "Pyranone", "Vinylogous acid"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(106.0413131,1.673339586);(108.0569623,1.852890876);(122.0362272,4.208699864);(123.0440518,2.112228604);(124.0518764,1.682052435);(131.0491377,2.703246642);(132.0569623,3.534261478);(133.0647869,2.807187257);(138.0311413,2.324207353);(140.0467905,1.647470989);(148.0154921,1.951848145);(150.0311413,2.708420786);(158.0362272,1.967185731);(159.0440518,1.650618824);(160.0518764,2.552935928);(161.059701,2.204225343);(164.0467905,4.500857295);(166.0260554,2.023014904);(254.0573538,2.734407293);(255.0651784,4.282103089);(266.0573538,2.86429453);(267.0651784,3.630144768);(268.073003,5.053447345);(269.0808276,1.963450926);(270.0886522,8.028735026);(280.073003,3.872341359);(281.0808276,4.221226693);(282.0522679,3.607974514);(283.0600925,6.590326822);(297.0757417,1.9264642);(298.0835663,7.120391393)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(73.04679982,6.287005523);(132.0569623,1.476605026);(133.0647869,1.533218616);(135.0440518,0.7765253095);(149.059701,0.6791703003);(158.0362272,0.8360088409);(159.0440518,1.139451676);(160.0518764,0.8418134282);(161.059701,1.377150653);(179.0522772,1.039043319);(194.075751,0.7181312665);(207.0471913,1.576340636);(214.0624397,0.8731342274);(221.0628405,0.8762438309);(222.0706651,1.066024763);(223.0784897,1.06771431);(257.0808276,0.71812688);(297.0757417,2.086920086);(298.0835663,2.183501263);(299.0913909,1.005559408);(314.0968776,1.04789319);(325.089053,0.9872783755);(327.1047022,1.968003441);(338.0968776,0.8446966763);(339.1047022,0.9059391914);(340.1125268,1.410272411);(342.128176,1.441411181);(354.0917917,1.55004259);(355.0996163,6.225446172);(356.1022934,1.668691287);(370.1230901,1.429220976)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(41.00219012,0.8929844671);(106.0413131,0.8214784537);(108.0569623,0.9096240504);(122.0362272,1.541323818);(124.0518764,0.837690637);(132.0569623,1.77837667);(133.0647869,1.864250962);(135.0440518,0.8514425768);(148.0154921,2.320151107);(149.0233167,1.142969266);(150.0311413,3.476239223);(151.0389659,1.532074064);(158.0362272,1.385539124);(159.0440518,0.9722929875);(160.0518764,1.457820401);(161.059701,1.372445262);(164.0467905,1.8057782);(214.0624397,0.8545742262);(254.0573538,1.56440878);(255.0651784,2.554031003);(266.0573538,1.556655239);(267.0651784,1.972871091);(268.073003,2.746391897);(269.0808276,1.067074681);(270.0886522,3.782237133);(280.073003,1.462727546);(281.0808276,1.740306855);(282.0522679,1.972841744);(283.0600925,3.773893791);(297.0757417,1.046973542);(298.0835663,3.906568711)
LC-MS/MSESI-QFTpositivelowView Spectrum(61.0115,4.773467325);(62.0193,3.659751853);(63.0074,0.4954525039);(63.0271,6.668257355);(64.0151,0.181759488);(64.0305,0.1410565911);(65.0229,0.3186054345);(79.022,3.245003369);(81.0178,0.1438636874);(124.9368,0.2926397934);(128.9642,0.1663204581);(132.9586,0.3670278464);(134.9564,0.140354817);(140.9432,0.1943914215);(144.9589,0.3354480126);(145.9668,0.2456209297);(146.9752,0.4659779924);(148.9722,3.30535594);(149.0236,0.1677240063);(150.9514,1.601448462);(150.9681,0.4954525039);(152.9678,0.4245733214);(153.9597,0.3515888165);(154.9472,0.6673871547);(155.955,0.4666797664);(158.9538,7.017740849);(160.9518,3.426061082);(161.9618,0.2947451157);(163.9595,0.2589546373);(163.9773,0.2779025376);(165.055,0.1536885246);(165.9386,0.2007073883);(166.9472,0.2505333483);(166.9825,0.2582528632);(168.9619,0.3242196272);(170.9785,0.5186110487);(172.958,0.1754435212);(175.9594,0.2554457669);(176.9306,0.1831630362);(179.9542,0.9944138783);(184.9579,0.2715865709);(185.9618,0.5551033011);(187.9598,0.1473725578);(187.9774,0.2842185044);(188.9677,0.6961598922);(190.9666,0.3256231754);(192.962,4.417667864);(193.9639,0.198602066);(194.9573,0.3115876937);(196.9578,1.280035931);(198.9549,0.1979002919);(204.8888,0.1936896474);(204.9626,0.3073770492);(204.9835,0.140354817);(205.9707,0.5052773411);(205.9879,0.661772962);(206.9782,2.674461038);(207.9782,0.231585448);(207.9865,0.1494778801);(208.9751,0.1964967438);(209.9648,0.9066921177);(210.9724,1.037923872);(212.9341,0.5340500786);(214.9682,0.9298506625);(216.9652,0.1459690097);(220.9038,0.1564956209);(222.8991,1.13897934);(223.0059,0.1957949697);(223.5094,0.1586009432);(223.9807,0.4182573546);(224.0137,0.2350943184);(229.8964,0.8617785762);(229.9574,0.1522849764);(231.5075,0.5915955536);(232.01,0.2772007635);(234.8996,0.2947451157);(238.0113,0.6112452279);(238.5133,0.1782506176);(239.0197,0.2954468897);(240.5123,0.2968504379);(240.9094,0.8028295531);(244.5074,0.1508814283);(245.5049,2.507438805);(246.0065,0.6189647429);(246.5052,0.2666741523);(246.8994,0.6140523243);(247.0164,0.4028183247);(247.9065,0.289130923);(247.9811,0.2624635077);(248.025,0.1649169099);(250.8942,0.1578991691);(252.0197,0.3824668763);(253.0167,6.702644285);(253.5182,1.715135863);(254.0166,0.9480967887);(254.5096,1.13897934);(255.0123,0.4308892881);(255.5101,0.1607062654);(258.8999,0.1740399731);(260.5283,0.4680833146);(261.0245,0.3094823714);(261.525,0.1810577139);(262.0214,5.025404222);(262.523,1.327054795);(262.9141,0.1979002919);(263.0217,0.8905513137);(263.5229,0.1908825511);(263.9017,0.305973501);(264.0194,0.2196552886);(264.9096,1.36916124);(265.9912,0.430187514);(269.533,0.1550920728);(269.8921,0.3396586571);(276.91,0.3487817202);(279.8969,0.1473725578);(280.9046,0.1607062654);(281.9119,0.4947507298);(282.9198,0.5782618459);(283.0968,0.1810577139);(288.9099,0.413344936);(289.9607,0.2371996407);(294.9031,0.1761452953);(300.9104,0.148776106);(306.9198,0.4273804177);(318.9204,0.1529867505);(335.9056,0.1635133618)
LC-MS/MSESI-QFTpositivelowView Spectrum(61.0114,6.387996748);(62.0192,5.419655003);(62.9298,0.2084792285);(63.0072,0.6125586599);(63.0271,5.356064814);(63.9985,0.1947952637);(64.015,0.2253829498);(65.0228,0.242286671);(70.9586,0.3316349118);(72.9378,0.2736792962);(79.0219,4.848953177);(81.0176,0.1698421514);(90.9483,0.2447014883);(124.9366,0.5739215828);(128.964,0.2897780783);(132.9584,0.689027875);(134.9562,0.317950947);(144.9587,0.627852503);(145.9666,0.5344795666);(146.9747,0.7155908656);(148.9719,4.732237006);(150.9512,3.038645126);(150.9683,0.8693342349);(152.9518,0.1835261162);(152.9674,0.3984448576);(153.9594,0.9023367382);(154.947,1.199359268);(154.9645,0.18916069);(155.9548,1.819967319);(157.9521,0.2125039241);(158.9536,8.049391064);(160.9518,3.731697697);(161.9615,0.1698421514);(163.9594,0.2052594721);(163.9772,0.469279499);(165.0547,0.5127462107);(166.9824,0.7139809873);(168.9617,0.8878478343);(170.9783,0.4660597426);(172.9576,0.2535558185);(176.9304,0.2036495939);(179.954,0.6624648845);(185.9616,0.2986324085);(187.9447,0.2374570364);(187.9771,0.166622395);(188.9672,0.3614176588);(190.9664,0.1634026386);(192.9617,2.834190593);(196.9576,0.2406767928);(205.9878,0.7445686734);(206.9778,2.929978347);(207.9776,0.2905830174);(208.9753,0.204454533);(209.9644,0.1706470905);(209.9979,0.2841435045);(210.9722,1.295951961);(214.9681,0.3074867386);(218.0133,0.287363261);(220.9034,0.3203657643);(222.8987,2.37779012);(223.9951,0.4250078482);(224.4981,0.2938027738);(225.5069,0.1706470905);(229.8959,1.109206089);(231.5068,0.7727415421);(232.0105,0.5425289577);(232.5142,0.3420991202);(233.0005,1.037566508);(233.0185,0.2294076453);(233.5021,0.2084792285);(234.8994,0.6230228683);(238.9139,0.4290325437);(239.5042,0.3984448576);(239.9014,0.2897780783);(240.0072,0.1835261162);(240.5122,1.289512448);(240.9092,2.976664815);(241.0139,0.2696546006);(245.5044,1.901266169);(246.0062,0.4958424895);(246.998,0.400859675);(247.0155,0.2720694179);(247.9066,0.6294623812);(247.9674,0.3968349794);(248.0241,0.3082916777);(248.8785,0.2261878889);(250.8941,0.2221631934);(253.0162,0.5473585923);(253.5134,0.1795014207);(254.5097,3.778384165);(255.0112,0.938558998);(255.51,0.3799312582);(258.0524,0.2680447224);(262.0216,1.742693165);(262.523,0.4499609605);(263.0222,0.1770866034);(263.9018,0.1642075777);(264.9092,0.8162082538);(269.8919,0.2165286196);(276.9096,0.3549781459);(281.9119,0.6672945192);(282.9198,0.5320647493);(306.9198,0.1754767252);(312.0626,0.3388793638);(340.0577,0.1770866034)
LC-MS/MSESI-QFTpositivelowView Spectrum(51.9408,0.3938278244);(55.9352,1.374260539);(56.943,0.1712654615);(57.9356,0.5617838084);(59.931,0.8935589294);(61.0114,8.273693791);(62.0192,6.793529971);(62.9298,2.599594589);(63.0072,0.5319985107);(63.0271,3.638770529);(63.9985,0.7471145493);(64.015,0.2912340214);(64.928,1.218715095);(68.9434,0.2200802548);(70.9586,2.354693253);(71.93,0.3350845985);(72.9378,1.95838332);(77.9415,0.4624994829);(79.0219,5.42257891);(81.0177,0.1969139122);(84.9383,0.1712654615);(85.9461,0.3152277334);(88.9691,0.4798742399);(89.9405,0.2275265792);(90.9483,1.089645472);(91.0548,0.3350845985);(95.9518,0.1911223266);(102.9485,0.3044719315);(105.9175,0.2581392463);(118.9252,0.3532867249);(120.9407,0.7860009101);(124.9366,0.7495966574);(128.964,0.6867165846);(132.9583,1.582757622);(133.9484,0.3474951392);(134.9562,0.4914574112);(135.9277,0.3044719315);(136.9541,0.2084970835);(137.928,0.2060149754);(138.9512,0.3400488148);(139.9235,0.6668597195);(143.9302,1.301452033);(144.9587,0.9804327142);(145.9283,0.5642659165);(145.9665,0.7603524594);(146.9566,0.2134612998);(146.9744,1.837587391);(147.0441,0.2879245439);(148.9719,3.596574691);(149.5016,0.3607330493);(150.9511,2.262855252);(150.9687,1.540561784);(151.959,0.2540023994);(152.9673,0.2937161296);(153.9594,1.13266868);(154.947,0.4608447441);(154.9646,0.5030405825);(155.9547,3.425309229);(157.9521,0.4864931949);(158.9536,5.139618583);(160.9518,2.375377487);(162.0675,0.6064617549);(163.9771,0.6800976296);(165.0547,0.9969801018);(166.9826,0.5344806189);(168.9617,0.6825797377);(177.9384,0.1712654615);(179.9962,0.283787697);(180.8881,1.23939933);(187.9447,0.5088321681);(188.9672,0.1720928308);(189.0015,0.2473834443);(191.0082,0.2217349936);(192.9618,0.6916808009);(193.9935,0.2870971745);(202.0093,0.2978529765);(202.4861,0.2382823812);(202.999,0.4145120589);(204.8885,0.1770570471);(205.9878,0.2589666156);(206.868,0.3052993009);(206.9779,1.268357258);(210.5107,0.2755140032);(210.972,0.3466677698);(211.0142,0.2308360568);(220.9035,0.4351962934);(222.8987,3.413726058);(224.5082,0.7305671617);(224.8784,0.2109791917);(229.896,0.3855541306);(234.8991,0.5965333223);(238.9141,0.6064617549);(239.9013,0.2242171017);(240.9093,4.436354611);(241.9106,0.2184255161);(247.9066,0.2374550118);(247.9676,0.1993960204);(248.8784,0.2664129401);(258.0523,0.5890869979)
LC-MS/MSLinear Ion TrappositivelowView Spectrum(256.05,11.32);(269.09,100.0);(284.05,38.48);(287.29,27.94);(300.05,4.42)
LC-MS/MSLC-ESI-QTOFpositivelowView Spectrum(179.033,10.16238869);(256.0706,1.40562249);(284.0603,1.126244107);(299.0896,87.30574472)
LC-MS/MSLC-ESI-QTOFpositivelowView Spectrum(179.032,11.40391079);(256.0674,5.209288115);(284.0663,7.004277421);(299.0887,76.38252368)
LC-MS/MSLC-ESI-QTOFpositivelowView Spectrum(105.0326,0.6024409244);(108.0222,1.412620099);(113.0203,1.365878992);(124.0141,5.759542976);(133.0619,1.308750974);(135.047,0.8880810179);(161.0227,0.6439885744);(167.0326,6.922877175);(168.0599,0.7063100493);(169.0632,0.5349259932);(179.0336,4.383277071);(185.0573,0.9036613867);(197.0581,1.926772267);(201.0441,0.571280187);(211.0748,0.8984679304);(213.0544,4.414437808);(223.0352,0.825759543);(227.0704,2.430537523);(241.0503,2.056608673);(255.0684,1.786548948);(256.0726,51.93456245);(284.0638,5.250584264);(299.0882,2.472085173)
LC-MS/MSESI-QFTnegativelowView Spectrum(59.0125,23.64625207);(60.0158,0.5225821707);(61.987,1.151572476);(63.9611,1.581934263);(72.9918,0.5154882951);(78.9846,6.847954599);(80.9804,0.3239536533);(87.9239,0.5036651691);(91.0207,0.4327264129);(94.9795,5.840624261);(96.9753,0.262473398);(99.9245,0.9553085836);(100.9323,0.3097659021);(103.9189,2.137621187);(104.9267,1.314731615);(111.0803,0.2364625207);(115.9195,1.886970915);(116.9272,0.423267912);(121.0283,0.2979427761);(123.9452,0.4421849137);(130.9425,0.4350910381);(142.943,1.123196973);(144.9582,2.750059116);(146.9375,2.939229132);(150.9146,0.2601087728);(152.9302,0.2364625207);(158.938,1.116103098);(158.9739,0.4611019153);(164.9668,0.7212106881);(166.9096,0.3736107827);(166.946,0.7566800662);(167.9174,0.5675100497);(172.9532,0.2790257744);(174.9331,1.898794041);(176.8934,0.2932135257);(177.8649,0.2506502719);(178.0501,0.2411917711);(178.8726,0.6124379286);(183.9126,0.2672026484);(185.9616,0.3688815323);(186.9531,0.4303617877);(188.8937,0.3830692835);(188.9484,6.559470324);(193.8599,0.6360841807);(195.8756,0.5060297943);(203.9724,2.530148971);(204.8887,0.3192244029);(204.9727,0.3121305273);(212.8785,0.5296760463);(218.9043,0.3452352802);(220.8836,0.4729250414);(227.9728,0.468195791);(231.175,1.153937101);(235.9072,0.354693781);(236.8787,1.231969733);(237.8869,0.6408134311);(247.17,2.523055096);(248.1736,0.4445495389);(268.0378,0.3665169071);(275.1654,0.9978718373);(277.1812,0.3097659021);(278.1754,0.6077086782);(278.889,0.4374556633);(279.8973,0.7685031922);(283.0248,1.700165524);(283.2641,1.735634902);(284.0324,2.270040199);(284.2677,0.3405060298);(285.0399,1.227240482);(297.0416,0.3050366517);(297.153,0.2955781509);(298.0482,1.622132892);(299.0528,0.3097659021);(300.0275,0.3192244029);(311.1688,0.4634665406);(313.072,0.4965712934)
LC-MS/MSESI-QFTnegativelowView Spectrum(59.0125,27.46347358);(60.0158,0.590464682);(61.987,1.274305174);(63.9611,2.957816105);(72.9917,0.9310117544);(78.9846,7.082829836);(79.956,0.3625178513);(80.9804,0.2883664726);(87.924,1.191914753);(91.0207,0.4339228826);(94.9795,6.582994617);(96.9588,0.3844886301);(99.9245,1.4555641);(100.9323,0.4861034824);(102.9475,0.3268153356);(103.9189,3.08689443);(104.9267,2.194331539);(115.9194,3.891574206);(116.9197,0.4009667143);(116.9272,1.035372954);(123.9452,0.8733384598);(130.9424,0.6646160606);(142.943,0.8596067231);(144.9581,4.59463913);(146.9374,2.235526749);(148.9531,0.329561683);(149.0084,0.4998352192);(151.0026,0.3597715039);(158.938,1.139734154);(158.974,0.4284301879);(166.9097,0.3789959354);(167.9175,0.4284301879);(174.9331,1.266066132);(177.8649,0.4092057563);(178.05,0.6865868395);(178.8727,0.667362408);(188.9484,3.163792156);(193.8599,0.8101724706);(195.8756,0.8843238493);(203.9725,1.699989015);(212.8786,0.6810941448);(231.1751,1.938921235);(235.9071,0.3954740196);(236.8786,0.6975722289);(237.8866,0.7030649237);(247.1701,2.578820169);(248.1735,0.4119521037);(283.0245,3.339558387);(283.2642,0.4531473141);(284.0319,1.927935845);(285.0397,0.6591233659);(297.0403,0.4723717456);(298.0479,0.5630012084);(311.1687,0.376249588)
LC-MS/MSESI-QFTnegativelowView Spectrum(59.0125,27.66634389);(60.0158,0.5920597593);(61.987,1.446949786);(63.9611,7.160049799);(65.0019,0.9821552082);(65.9569,0.2932632453);(72.9917,2.011343201);(78.9846,5.776732605);(79.956,1.596348043);(87.924,2.910499378);(93.0,0.312629686);(94.9795,7.635910914);(96.9588,0.5505602435);(99.9245,3.574491631);(100.9246,0.362429105);(100.9323,0.5920597593);(101.9235,0.2904966109);(103.9189,4.694978559);(104.9267,2.238207221);(105.9346,0.6473924471);(106.9424,0.4066952552);(115.9194,5.599668004);(116.9197,0.575459953);(116.9272,1.466316226);(116.9632,0.4813943837);(117.0333,0.7054917693);(123.9452,1.933877438);(130.9425,0.6335592751);(133.0283,0.7054917693);(136.9868,0.5643934154);(144.9581,2.691935261);(146.9375,0.5699266842);(149.0084,0.6999585005);(158.9379,0.4094618896);(163.0027,0.7912574353);(166.9096,0.3845621801);(177.8649,0.3956287177);(178.05,1.037487896);(178.8727,0.4537280398);(183.0112,1.161986443);(183.0443,0.3098630516);(193.8599,0.8106238761);(193.8964,0.348595933);(195.8756,0.9600221331);(212.8786,0.5311938027);(227.0346,0.4177617928);(231.1752,0.5477936091);(247.1702,0.9129893485);(255.0296,0.8963895421);(283.0246,1.261585282)
LC-MS/MSLinear Ion TrapnegativelowView Spectrum(233.2,26.0409733);(282.04,73.9590267)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(105.0326,1.16);(108.0222,2.72);(113.0203,2.63);(124.0141,11.09);(133.0619,2.52);(135.047,1.71);(161.0227,1.24);(167.0326,13.33);(168.0599,1.36);(169.0632,1.03);(179.0336,8.44);(185.0573,1.74);(197.0581,3.71);(201.0441,1.1);(211.0748,1.73);(213.0544,8.5);(223.0352,1.59);(227.0704,4.68);(241.0503,3.96);(255.0684,3.44);(256.0726,100.0);(284.0638,10.11);(299.0882,4.76)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(179.032,14.93);(256.0674,6.82);(284.0663,9.17);(299.0887,100.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(179.033,11.64);(256.0706,1.61);(284.0603,1.29);(299.0896,100.0)
LC-MS/MSLC-ESI-QFTNegativemediumView Spectrum(57.033213,0.00230062);(58.99318,0.00021006);(59.004105,0.00053443);(59.012462,1.0);(59.020936,0.00062806);(60.015797,0.0220904);(61.016712,0.00323637);(61.986971,0.04872262);(63.961059,0.0669476);(65.956856,0.00154861);(68.994475,0.0001486);(68.996792,0.00033473);(69.008064,0.00030902);(69.033138,0.00019671);(71.012429,0.00056098);(71.048879,0.00129622);(72.007758,0.00023224);(72.991755,0.02183723);(73.028148,0.00243433);(74.952517,0.00336882);(74.989408,0.00023668);(75.007408,0.0016707);(78.917518,0.00468791);(78.957734,0.00033984);(78.984557,0.28956495);(79.955986,0.00760982);(79.983977,0.00125177);(79.987942,0.00208327);(80.91548,0.00463712);(80.96386,0.00161781);(80.980366,0.01366479);(83.012503,0.00049523);(83.04888,0.00504463);(84.937401,0.00020638);(85.008808,0.00026837);(85.028151,0.00063835);(85.064401,0.00013894);(85.928658,0.00021677);(87.007446,0.00052483);(87.024618,0.00016178);(87.0438,0.00013391);(87.923945,0.02132481);(88.93183,0.00093926);(88.968159,0.00199083);(89.00382,0.00045864);(89.023082,0.0011812);(89.041438,0.00014194);(89.924355,0.00211376);(90.932176,0.00436537);(90.947498,0.00097802);(91.020723,0.01826892);(91.919782,0.00019975);(92.92767,0.00061695);(92.999998,0.00083448);(93.033284,0.00086272);(93.971674,0.00850426);(94.979502,0.24704119);(95.012679,0.00016771);(95.978954,0.00080418);(95.982814,0.00135954);(96.958736,0.00867866);(96.975327,0.01109076);(97.028199,0.00017363);(97.064561,0.00141975);(97.929889,0.00032155);(98.953245,0.00015136);(99.007466,0.00178694);(99.080107,0.00018025);(99.924494,0.04039588);(100.019831,0.00035244);(100.924633,0.00395294);(100.932309,0.01308574);(101.004188,0.00513788);(101.023193,0.00032345);(101.059485,0.0028872);(101.92346,0.00527085);(101.932385,0.00032303);(102.922114,0.0020822);(102.931561,0.00301431);(102.935122,0.00055587);(102.94749,0.00920628);(102.98388,0.00251929);(103.000073,0.00034506);(103.918931,0.09044463);(104.91974,0.00056301);(104.926735,0.05560136);(104.979532,0.00067201);(105.934606,0.00560589);(106.92253,0.00083673);(106.927075,0.00136967);(106.942433,0.003882);(107.012605,0.00014207);(107.048838,0.00012792);(109.028167,0.00036768);(109.064533,0.00013574);(111.007498,0.00037614);(111.080316,0.01002704);(112.984176,0.00017712);(113.924969,0.00271655);(114.947911,0.00195657);(115.019388,0.00036776);(115.038986,0.00019959);(115.075133,0.00133334);(115.919469,0.0797708);(115.942715,0.00021888);(116.919717,0.00871471);(116.927247,0.01786859);(116.943929,0.00090085);(116.963166,0.0039249);(117.034288,0.00059988);(117.917937,0.00055532);(117.927496,0.00064892);(117.971025,0.00054866);(121.028273,0.01259825);(121.990668,0.00012315);(123.007647,0.00066736);(123.04376,0.00016477);(123.945206,0.01867673);(125.023238,0.00506668);(125.096001,0.00679868);(125.92765,0.00015286);(125.961595,0.00015117);(126.90399,0.00025677);(126.928563,0.0001222);(127.00242,0.00067409);(127.111613,0.00070122);(128.927202,0.00016991);(128.931597,0.00011459);(128.963274,0.00025387);(129.054479,0.00013683);(129.090964,0.00018704);(129.922048,0.00129753);(129.934818,0.00102732);(129.958437,0.00129827);(129.96332,0.00048157);(130.016079,0.0004333);(130.923331,0.00125683);(130.942501,0.01842148);(130.959546,0.00665073);(130.991328,0.00071816);(131.012634,0.00045083);(131.937662,0.00024634);(132.938844,0.00260404);(132.958208,0.00721003);(133.028531,0.00044228);(134.036189,0.00326316);(135.044161,0.00016421);(136.898957,0.00462284);(136.986757,0.0006422);(137.02323,0.00443278);(137.96084,0.00066449);(139.111654,0.00812909);(140.948607,0.0013057);(141.127408,0.00231062);(141.935066,0.00361557);(142.92385,0.00336996);(142.943037,0.04745295);(142.962941,0.00682228);(143.106661,0.00135021);(143.943237,0.00375285);(143.950756,0.00205002);(143.974213,0.00183615);(144.922256,0.00014603);(144.941941,0.00742369);(144.958194,0.11629336);(144.994558,0.0012292);(145.960142,0.00033713);(145.966292,0.00160594);(146.882616,0.00776335);(146.937485,0.12430037);(146.973904,0.00788598);(147.007618,0.00023137);(147.925983,0.00074865);(147.938181,0.00019201);(147.945576,0.00285383);(148.933241,0.00453901);(148.94003,0.00151863);(148.95312,0.00889136);(148.969827,0.00013523);(149.008476,0.00926324);(149.023271,0.00143111);(149.906946,0.00112618);(149.942124,0.00488589);(150.914617,0.01102355);(150.949274,0.00026137);(151.002645,0.00900974);(151.03872,0.00023114);(152.893977,0.00866078);(152.930248,0.01000062);(153.005725,0.00174439);(153.018224,0.0002537);(154.925885,0.00013544);(155.14309,0.00019798);(156.893668,0.0005095);(156.944013,0.0001843);(156.958342,0.00018942);(157.930104,0.00188192);(157.953322,0.00051612);(158.937977,0.04719872);(158.954523,0.00048643);(158.973943,0.01949031);(159.892863,0.00078324);(159.938263,0.00416097);(159.969093,0.0003152);(160.891723,0.00084442);(160.898355,0.00022195);(160.934501,0.0007206);(160.952719,0.00253504);(160.970345,0.00013929);(161.023749,0.00010954);(161.869763,0.00598243);(161.892848,0.00031555);(161.924621,0.00674788);(16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LC-MS/MSLC-ESI-QFTPositivemediumView 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LC-MS/MSLC-ESI-QFTNegativehighView 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LC-MS/MSLC-ESI-QFTNegativehighView 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LC-MS/MSLC-ESI-QFTPositivehighView 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LC-MS/MSLC-ESI-QFTPositivehighView Spectrum(50.217174,0.00065409);(51.94077,0.04760106);(52.940935,0.0008749);(53.039375,0.00204194);(53.939937,0.00173311);(54.938304,0.00622005);(55.018625,0.00105912);(55.055013,0.0045843);(55.935178,0.16613948);(56.943003,0.020712);(57.070659,0.01218824);(57.935579,0.06788644);(58.563318,0.0006687);(59.931015,0.10803327);(59.967212,0.00193304);(60.931322,0.00073742);(61.011413,1.0);(61.928562,0.01249057);(62.010822,0.002492);(62.014823,0.00849711);(62.019246,0.82112762);(62.929808,0.31423693);(62.990664,0.00986294);(63.007229,0.06430153);(63.018606,0.00125513);(63.022659,0.00942011);(63.027071,0.4397665);(63.525268,0.00065808);(63.928149,0.00143474);(63.998489,0.09031299);(64.015028,0.0351982);(64.030413,0.00415327);(64.927997,0.14732249);(65.022833,0.0128289);(65.039355,0.00147419);(67.054877,0.00134793);(67.935622,0.0151235);(68.943439,0.02663727);(68.96326,0.01341528);(68.99782,0.0033522);(69.070562,0.00367468);(69.943776,0.00084348);(69.961754,0.00118036);(70.942536,0.00843074);(70.958588,0.28457762);(71.642696,0.0006274);(71.930028,0.04049991);(71.95903,0.0013593);(72.937844,0.23669843);(72.958986,0.00239261);(73.047467,0.00127061);(73.938248,0.00069267);(73.945686,0.00191937);(74.954322,0.00835052);(75.925796,0.00147602);(75.946057,0.01820496);(76.217487,0.000615);(77.941478,0.0559222);(78.014065,0.00444904);(78.952836,0.0006418);(79.021888,0.6554159);(79.054919,0.00409313);(79.939013,0.00468537);(80.025226,0.00656281);(80.050034,0.00073416);(80.940322,0.00064316);(81.01765,0.02381691);(81.03418,0.00999035);(81.070487,0.00171639);(83.930439,0.01107762);(84.938257,0.02074074);(85.946095,0.03806999);(86.128896,0.00067369);(86.953475,0.00080086);(87.907034,0.01648761);(88.914826,0.00289783);(88.952958,0.00190967);(88.969065,0.05801935);(89.940466,0.02747723);(90.948257,0.13171174);(91.05482,0.04047271);(91.057808,0.00087896);(92.050014,0.00071189);(92.964841,0.00142329);(93.956503,0.00507443);(95.04971,0.00554623);(95.08606,0.00099001);(95.951841,0.02308781);(97.949467,0.00120129);(98.06053,0.00113964);(98.975897,0.00072917);(101.940905,0.00715966);(102.91477,0.00072205);(102.930445,0.01668666);(102.94854,0.03682576);(103.466465,0.00062351);(103.922173,0.00068704);(103.956476,0.01376858);(104.910595,0.01417529);(104.930757,0.00156628);(104.963812,0.00712886);(105.917478,0.03118454);(106.926143,0.01808538);(107.615015,0.00069829);(107.951127,0.00848448);(108.020795,0.00155861);(108.958646,0.00998728);(110.953648,0.00352685);(112.778498,0.00063425);(114.94818,0.00162069);(116.963745,0.00597665);(116.986063,0.00061542);(117.917294,0.01253425);(117.935492,0.00147661);(118.92516,0.04272349);(118.943146,0.01282915);(119.007782,0.00066851);(119.049439,0.01261047);(119.951411,0.010023);(120.920811,0.00066458);(120.940722,0.09504566);(121.028739,0.00625319);(121.196323,0.00069022);(121.966692,0.00087205);(122.920971,0.00325244);(122.936456,0.0008949);(122.941187,0.00979966);(123.007715,0.00069968);(123.927862,0.00108718);(124.936608,0.09060655);(125.005521,0.00111053);(125.961247,0.00087997);(126.933842,0.00540404);(126.969512,0.00085157);(127.956168,0.00654373);(128.943224,0.0018261);(128.963995,0.08304463);(129.964099,0.00372337);(130.943154,0.00101061);(130.963059,0.00640608);(131.049316,0.00082613);(131.951105,0.00309546);(131.961629,0.00072438);(131.973976,0.000771);(132.958333,0.19131802);(133.948398,0.04195185);(134.919976,0.00703858);(134.956206,0.05935758);(134.974,0.00116009);(135.044245,0.00230282);(135.927687,0.03679019);(135.966653,0.00091881);(136.935618,0.01666102);(136.954095,0.02524082);(137.023503,0.00075352);(137.928041,0.02489022);(137.944392,0.00442316);(137.961984,0.00895398);(138.935859,0.00509187);(138.951224,0.04111885);(138.984115,0.0102302);(139.923522,0.08055551);(140.496055,0.00069591);(140.923441,0.00104557);(140.931401,0.01284983);(140.942873,0.00607776);(141.920841,0.00689499);(141.98988,0.0011854);(142.941313,0.00116665);(142.964587,0.00163608);(143.930172,0.15729534);(143.972464,0.00368583);(144.958733,0.11848137);(144.980082,0.00457016);(145.57369,0.00061578);(145.928344,0.06819883);(145.959697,0.00684682);(145.966548,0.09185114);(146.956622,0.02584207);(146.967705,0.00333879);(146.974399,0.22207126);(147.044079,0.03479289);(147.974456,0.01539042);(148.052365,0.00081787);(148.956128,0.01084311);(148.971932,0.43474279);(149.023344,0.01151331);(149.501561,0.04363543);(149.961233,0.01247417);(149.97221,0.00343382);(150.00319,0.00067417);(150.951115,0.27348305);(150.968748,0.18622412);(150.98391,0.00127634);(150.99522,0.00156209);(151.952119,0.00119973);(151.958994,0.03072162);(151.970353,0.00074997);(151.979275,0.00990893);(152.930354,0.00241096);(152.946484,0.00078076);(152.952042,0.00768679);(152.967272,0.03553952);(153.018277,0.00573374);(153.938318,0.00910135);(153.959393,0.13690838);(154.947001,0.05572719);(154.964644,0.06076092);(155.070064,0.00123728);(155.954736,0.41402034);(156.9455,0.00642606);(156.955219,0.00851199);(156.96266,0.00061871);(157.013377,0.0190857);(157.064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0.00101862);(223.510475,0.00247125);(223.900008,0.01373624);(223.994707,0.00361025);(224.508239,0.08825442);(224.878433,0.02545297);(224.898913,0.00568075);(225.010003,0.01823297);(225.054705,0.00353801);(225.488737,0.00345612);(225.509401,0.00173631);(225.88658,0.01121593);(226.020486,0.00092229);(226.894351,0.00230279);(227.034457,0.0022628);(227.070687,0.00086863);(227.901025,0.00101933);(228.889601,0.00080863);(228.979556,0.0009169);(229.896015,0.0466121);(229.956946,0.0026219);(231.916393,0.00075401);(232.883449,0.00074199);(232.904049,0.00152543);(233.000423,0.01229804);(233.51336,0.01891663);(233.891349,0.00270097);(234.015017,0.00085592);(234.899148,0.0721077);(235.899496,0.00348059);(237.8857,0.00109105);(237.906585,0.00072015);(237.922399,0.00238969);(238.893496,0.00253097);(238.914072,0.07328654);(238.96748,0.00407156);(239.070281,0.01653458);(239.886887,0.00090661);(239.901262,0.02708751);(239.912986,0.00261523);(240.077115,0.0022455);(240.90928,0.53617933);(241.049454,0.00398918);(241.910645,0.02635406);(242.909662,0.01747265);(243.028905,0.00556786);(244.905432,0.00347827);(245.892066,0.0011727);(246.99774,0.00164993);(247.906618,0.02873817);(247.96757,0.02409856);(248.87845,0.03223556);(249.878512,0.00067752);(250.894294,0.00804634);(252.740867,0.00063719);(254.057394,0.00418599);(255.896741,0.00212106);(256.072796,0.00252437);(258.052291,0.07119311);(259.056152,0.00318819);(263.902361,0.00272251);(264.909376,0.00514531);(266.889325,0.00354847);(266.99882,0.00176746);(268.072983,0.00116853);(269.044439,0.00171514);(269.892066,0.0006952);(271.059685,0.00148577);(273.075699,0.00109398);(276.909992,0.00140857);(279.896556,0.00166193);(280.813613,0.00078369);(281.912179,0.01652845);(282.92001,0.00291796);(284.068025,0.00309129);(301.069533,0.00111598)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(179.033,0.116);(256.071,0.016);(284.06,0.013);(299.09,1.0)
LC-MS/MSLC-ESI-QTOFPositivemediumView Spectrum(179.032,0.149);(256.067,0.068);(284.066,0.092);(299.089,1.0)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(105.033,0.012);(108.022,0.027);(113.02,0.026);(124.014,0.111);(133.062,0.025);(135.047,0.017);(161.023,0.012);(167.033,0.133);(168.06,0.014);(169.063,0.01);(179.034,0.084);(185.057,0.017);(197.058,0.037);(201.044,0.011);(211.075,0.017);(213.054,0.085);(223.035,0.016);(227.07,0.047);(241.05,0.04);(255.068,0.034);(256.073,1.0);(284.064,0.101);(299.088,0.048)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(27.0234751,0.0007201645);(43.01838972,0.0103801444);(51.0234751,0.0025412405);(53.03912516,0.0005193046);(57.03403978,0.1052935751);(77.03912516,0.0001167667);(81.03403978,0.0007079036);(83.04968984,0.02344732);(103.0547752,0.0010222739);(105.0340398,0.0004686605);(107.0496898,0.0002962108);(125.023869,0.0004076006);(133.0653399,0.1997587333);(137.023869,0.0026358214);(167.0344337,0.6960214492);(193.0500838,0.0004204039);(201.0551691,0.0001294309);(213.0551691,0.0007500324);(217.0500838,0.0370105322);(227.0708192,0.003859706);(231.0657338,0.0001392287);(239.0708192,0.0109483979);(241.0500838,0.0733527415);(243.0657338,0.1623288716);(255.0657338,0.0111645594);(257.0449984,0.0003320606);(257.0813839,0.1532402538);(269.0813839,2.716608847);(271.0606485,0.4652842064);(273.0762985,0.3050006488);(299.0919486,95.01509291)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(27.0234751,0.0116776345);(43.01838972,0.1703005918);(51.0234751,0.0742142075);(53.03912516,0.0077036691);(57.03403978,0.1279120713);(67.01838972,0.0032011263);(77.03912516,0.0027391301);(81.03403978,0.015265923);(83.04968984,0.2983857727);(103.0547752,0.0052151249);(105.0340398,0.0032006441);(125.023869,0.0111474);(133.0653399,0.4372148531);(137.023869,0.0078011321);(167.0344337,1.238741741);(187.0395191,0.0052089489);(193.0500838,0.0047676363);(201.0551691,0.007281531);(213.0551691,0.0231986784);(217.0500838,0.7106444998);(225.0551691,0.0042362662);(227.0708192,0.0082111939);(239.0708192,0.0476841988);(241.0500838,0.3376614288);(243.0657338,1.998669702);(255.0657338,0.0439229401);(257.0813839,0.4422874055);(269.0813839,2.972813347);(271.0606485,1.402978087);(273.0762985,0.7159357818);(299.0919486,88.85977733)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(43.01838972,1.036725569);(51.0234751,3.235328201);(53.03912516,0.4180614829);(57.03403978,0.9782632362);(67.01838972,0.6623521353);(77.03912516,1.689993956);(81.03403978,0.9854799254);(99.04460446,2.566872155);(103.0547752,3.629473751);(105.0340398,0.831265491);(107.0496898,1.21100273);(125.023869,2.429638381);(133.0653399,6.772966516);(137.023869,4.550272263);(167.0344337,13.22359858);(175.0759046,0.6588721335);(187.0395191,0.5614853681);(193.0500838,0.7753766743);(201.0551691,1.214103095);(213.0551691,2.578790251);(217.0500838,1.800183808);(227.0708192,4.246141787);(239.0708192,3.400170561);(241.0500838,7.501901858);(243.0657338,7.684242573);(255.0657338,1.191126034);(257.0813839,1.480100939);(269.0813839,14.92738643);(271.0606485,1.488445667);(273.0762985,1.663879197);(299.0919486,4.606499246)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(25.00782503,0.0008118522);(31.01838972,0.0027850312);(41.00273965,0.0414396942);(49.00782503,0.0001286547);(55.01838972,0.2710341503);(81.03403978,0.0076680323);(97.0289544,0.0008259145);(101.0391252,0.0017879852);(103.0183897,0.000155901);(105.0340398,0.0011993227);(123.0446045,0.0001791403);(131.0496898,0.2652101888);(135.008219,0.0026191507);(139.0395191,0.0005507417);(165.0187836,0.6379963055);(187.0395191,0.0002757743);(199.0395191,0.000110283);(211.0395191,0.0005764573);(215.0344337,0.0143507848);(225.0551691,0.0008214627);(229.0500838,0.0001745966);(237.0551691,0.0417329749);(239.0344337,0.046729717);(241.0500838,0.0629875682);(253.0500838,0.0088350056);(255.0293483,0.0036759058);(255.0657338,0.0296811964);(267.0657338,2.10109058);(269.0449984,0.3488959054);(271.0606485,1.117753257);(297.0762985,94.98791647)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(31.01838972,0.0448384843);(41.00273965,0.4271819626);(55.01838972,0.1462742096);(81.03403978,0.1749355878);(97.0289544,0.0090134392);(101.0391252,0.012559601);(103.0183897,0.0056442871);(105.0340398,0.0100015625);(131.0496898,0.6556281195);(135.008219,0.0212665978);(139.0395191,0.0112291378);(149.023869,0.006457089);(165.0187836,1.631897225);(187.0395191,0.0075056538);(199.0395191,0.0058395871);(211.0395191,0.0966880002);(213.0187836,0.0291196102);(215.0344337,0.189960548);(225.0551691,0.061364974);(227.0344337,0.0200312599);(229.0500838,0.0118749749);(237.0551691,0.5835079365);(239.0344337,0.442313274);(241.0500838,1.385798909);(253.0500838,0.0215281089);(255.0293483,0.1257362816);(255.0657338,0.6994259932);(267.0657338,7.122240223);(269.0449984,3.80614074);(271.0606485,2.703256754);(297.0762985,79.53073987)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00273965,2.791623533);(55.01838972,5.785936274);(65.00273965,1.552837977);(75.0234751,1.111308185);(79.01838972,0.9250560397);(97.0289544,2.839003627);(101.0391252,2.569546422);(103.0183897,0.8613678971);(105.0340398,1.896333093);(123.008219,1.33016692);(131.0496898,7.283372791);(135.008219,1.945080311);(165.0187836,7.224563706);(173.0602545,1.051190639);(185.023869,0.9359615699);(187.0395191,1.177552169);(199.0395191,1.388176757);(211.0395191,3.000500582);(215.0344337,3.351716693);(225.0551691,4.75821801);(227.0344337,0.9659719058);(229.0500838,1.255752569);(237.0551691,5.482903896);(239.0344337,3.156902549);(241.0500838,7.201162124);(255.0293483,2.056131576);(255.0657338,3.681005459);(267.0657338,12.67719051);(269.0449984,2.032971543);(271.0606485,3.114962258);(297.0762985,4.59553242)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(299.0914,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(256.07301,1.0);(284.06792,11.0);(299.0914,100.0)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(77.03857,5.0);(91.05422,8.0);(123.08044,4.0);(133.06479,14.0);(137.02332,10.0);(150.03114,16.0);(151.03897,22.0);(211.07535,9.0);(213.05462,17.0);(238.06244,41.0);(255.06518,85.0);(256.07301,100.0);(283.06009,47.0);(284.06792,35.0);(299.0914,15.0)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(282.05336,5.0);(297.07684,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(165.01932,10.0);(254.05845,69.0);(282.05336,55.0);(297.07684,100.0)

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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