Myristicin
precursor
Showing entry for Myristicin
Identification
- PhytoHub ID
- PHUB001682
- Name
- Myristicin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 192.214
- Monoisotopic Mass
- 192.078644246
- Chemical Formula
- C11H12O3
- IUPAC Name
- 4-methoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole
- InChI Key
- BNWJOHGLIBDBOB-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3
- SMILES
COC1=CC(CC=C)=CC2=C1OCO2
- Structure
Structure for Myristicin
Calculated Properties
- Solubility (ALOGPS)
- 8.28e-01 g/l
- LogS (ALOGPS)
- -2.37
- LogP (ALOGPS)
- 2.47
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 3
- Polar Surface Area
- 27.69
- Refractivity
- 52.5754
- Polarizability
- 20.129519795888733
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.538876091827281
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Miscellaneous phytochemicals
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzodioxoles
- Super-class
- Organoheterocyclic compounds
- Sub-class
- Not Available
- Direct Parent Name
- Benzodioxoles
- Alternative Parent Names
- ["Acetals", "Alkyl aryl ethers", "Anisoles", "Hydrocarbon derivatives", "Oxacyclic compounds"]
- External Descriptor Annotations
- ["Monolignols", "organic molecular entity"]
- Substituent Names
- ["Acetal", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzodioxole", "Ether", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Oxacycle"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,1.307537952);(27.02292522,2.227843178);(27.99436552,2.077516702);(29.00219012,2.005083525);(41.03857442,1.403478443);(79.05422362,1.712831777);(132.020578,1.378947341);(133.0284026,1.793318763);(134.0362272,1.580491441);(135.0440518,1.850071467);(136.0518764,1.126491149);(138.0675256,1.243681718);(144.0569623,1.213181608);(146.0726115,1.497015399);(148.0518764,1.095011998);(149.059701,2.998921062);(151.0389659,1.810475211);(152.0467905,1.588881202);(160.0518764,2.92000206);(161.059701,2.045434849);(162.0675256,5.396285734);(163.0753502,1.795305264);(164.0467905,1.44259516);(164.0831748,2.13227634);(165.0546151,1.894601119);(166.0624397,1.05830151);(174.0675256,1.794837369);(176.0467905,2.83987357);(177.0546151,4.358324372);(191.0702643,1.035856124);(192.0780889,3.651467682) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,1.323299452);(27.02292522,2.345918943);(41.03857442,1.477862849);(55.01783932,0.9177748402);(79.05422362,1.055265346);(132.020578,1.117078842);(133.0284026,1.241828461);(134.0362272,1.543884864);(135.0440518,1.355536711);(136.0518764,1.819862818);(138.0675256,1.531875518);(144.0569623,1.277480275);(146.0726115,1.576357267);(148.0518764,1.516670658);(149.059701,3.224269937);(151.0389659,1.948295673);(152.0467905,1.67309196);(160.0518764,2.812148589);(161.059701,2.518084656);(162.0675256,5.597516265);(163.0753502,1.708481186);(164.0467905,1.519052753);(164.0831748,2.091922683);(165.0546151,2.016164501);(166.0624397,1.114391527);(174.0675256,1.889963811);(175.0753502,0.9439892315);(176.0467905,3.429230788);(177.0546151,4.885507304);(191.0702643,1.090756534);(192.0780889,3.987707393) | |
| LC-MS/MS | Not Available | positive | Not Available | View Spectrum | (77.036972,20.15055);(79.054138,7.990735);(87.021751,8.396063);(89.038139,16.097279);(89.338356,8.975101);(90.011452,12.68095);(90.045891,28.720324);(91.040092,6.369427);(91.054993,18.35553);(95.04911,10.075275);(103.053848,16.27099);(105.042969,51.18703);(105.069397,81.470759);(107.045456,7.411697);(115.053619,76.780544);(118.037338,51.997684);(120.05513,9.612044);(131.03421,10.364794);(131.050171,21.134916);(132.054367,9.380428);(133.064606,100.0);(135.040695,14.533874);(146.038712,5.848292);(161.061066,28.66242) | |
| LC-MS/MS | LC-ESI-QFT | Negative | medium | View Spectrum | (50.085228,0.00047686);(52.253013,0.00039746);(53.860171,0.00040285);(56.464432,0.00043853);(56.824254,0.00044294);(57.033283,0.01155957);(58.028532,0.00602039);(58.250234,0.0003983);(58.502433,0.00046173);(58.833179,0.00038345);(59.012512,0.24454248);(59.984024,0.00052934);(60.015918,0.00578584);(60.115262,0.00046347);(60.991841,0.00037259);(61.008903,0.0006035);(61.977535,0.00050486);(61.987036,0.52344718);(61.995821,0.00095778);(62.151559,0.00038419);(62.160816,0.00037983);(62.984149,0.00171366);(63.177955,0.00038988);(63.28939,0.00036272);(63.961127,0.09511652);(63.99131,0.0033521);(64.969,0.00184843);(65.001992,0.00049188);(65.038446,0.00042228);(65.997251,0.00102467);(66.033559,0.00129609);(67.017627,0.00198216);(68.055567,0.0003762);(68.238096,0.00050147);(68.997009,0.00050812);(69.033264,0.00396188);(69.676016,0.00038656);(70.028357,0.00040317);(70.881805,0.00038895);(71.012507,0.02427216);(71.048897,0.0035486);(71.332465,0.00038273);(72.007769,0.00368161);(72.474946,0.00043814);(72.991806,0.22692236);(73.028181,0.01340389);(73.371254,0.00044874);(73.647932,0.00040946);(73.995118,0.00536861);(74.023426,0.00768719);(75.005197,0.00308529);(75.007468,0.11300801);(76.010748,0.00219873);(77.651102,0.00046257);(78.217382,0.00044445);(78.917593,0.00162458);(78.957745,0.01978994);(78.984632,0.22344352);(79.244687,0.00041875);(79.953497,0.00200107);(79.956071,0.09541924);(79.958714,0.00063337);(80.640467,0.0005649);(80.915627,0.00123876);(80.963916,0.05419425);(80.973354,0.00175249);(80.980376,0.00512774);(81.033295,0.00085038);(81.140333,0.00049074);(81.951888,0.00086442);(83.012593,0.00243793);(83.048916,0.0117571);(85.028211,0.06240075);(87.007499,0.05743274);(87.043852,0.00672979);(87.4147,0.00045513);(87.92399,0.00745403);(88.00273,0.01659681);(88.01096,0.00059429);(88.039115,0.0100622);(88.932026,0.00038993);(88.986775,0.00546584);(89.007286,0.00046823);(89.023122,1.0);(89.038793,0.00207721);(89.848111,0.00042898);(89.924457,0.01008339);(90.018455,0.00046677);(90.026522,0.03037339);(90.314066,0.00039662);(90.932209,0.00774887);(90.970246,0.00072373);(91.02078,0.00082794);(91.027479,0.00086132);(91.054068,0.00042405);(91.920008,0.00066343);(92.049447,0.00055827);(92.927745,0.00070712);(93.00013,0.0092483);(93.03337,0.01848272);(93.044397,0.00053947);(94.700627,0.00042497);(94.979584,0.11549848);(95.012546,0.00201885);(95.048961,0.00171095);(95.915484,0.00042334);(95.95103,0.00179797);(96.259847,0.00047373);(96.958862,0.07103269);(97.028287,0.00406496);(98.318262,0.00049352);(98.95824,0.00042938);(99.007551,0.01390907);(99.043955,0.00471301);(99.080318,0.00227413);(99.92459,0.01563877);(100.932416,0.00429367);(101.00391,0.00452345);(101.023227,0.00644433);(101.059526,0.00437479);(101.896578,0.00044466);(101.932466,0.00048676);(102.055135,0.00065338);(102.571361,0.00040594);(102.932372,0.00845517);(103.002416,0.00245611);(103.919033,0.02479697);(104.034039,0.02779005);(104.927388,0.00135756);(105.018091,0.04278204);(105.037403,0.00053232);(106.523204,0.00039784);(106.927237,0.01147839);(106.942571,0.00100263);(106.979776,0.00203503);(107.049003,0.01859497);(107.974952,0.00563296);(108.020533,0.0034887);(108.044355,0.00047079);(108.922654,0.00064071);(108.995293,0.01300615);(109.028292,0.00566886);(109.53205,0.00039199);(110.023303,0.00087365);(110.301598,0.0004159);(110.956773,0.01706713);(110.974613,0.02856448);(110.984176,0.00778598);(111.007558,0.09255592);(111.018914,0.00094083);(111.044063,0.00428591);(111.969877,0.05040075);(112.010875,0.00109471);(112.483067,0.00047753);(112.936095,0.04027505);(113.023278,0.00481);(113.059505,0.00213953);(113.095945,0.00292475);(113.925109,0.01358632);(114.019274,0.00039651);(114.023229,0.02609438);(114.643885,0.00044622);(114.932739,0.00099891);(115.015611,0.00079849);(115.019621,0.13531843);(115.038904,0.01131612);(115.054187,0.00098223);(115.796671,0.00040818);(115.919518,0.11866805);(116.023156,0.00334873);(116.039011,0.00069988);(116.919721,0.03938126);(116.927249,0.02298391);(117.018088,0.00254558);(117.03519,0.01693472);(117.069878,0.00489118);(117.917986,0.00738406);(117.927786,0.00153648);(118.029499,0.00271745);(118.049939,0.00272547);(118.065157,0.00057659);(118.979751,0.0038449);(118.991784,0.00334948);(119.01262,0.00155017);(119.049073,0.01960616);(120.044386,0.05892686);(120.340932,0.00045093);(120.976188,0.00045673);(120.987617,0.00164045);(120.995554,0.00042192);(121.0284,0.05466013);(121.032696,0.00074131);(121.039865,0.00038296);(121.0477,0.00233975);(121.064795,0.00271582);(121.914467,0.00594908);(122.023329,0.00047629);(122.03176,0.00458141);(122.05967,0.00054471);(123.007504,0.00179647);(123.044214,0.00572725);(123.066354,0.00048949);(123.909659,0.00063868);(123.945339,0.00423559);(125.042157,0.0064848);(125.05946,0.00048644);(125.096055,0.01153102);(126.90392,0.00175518);(127.002635,0.00271892);(127.039016,0.01280782);(127.075306,0.00311101);(127.102684,0.00105201);(127.111735,0.00169186);(128.115405,0.0004353);(128.277403,0.00046416);(128.931443,0.00045087);(129.018199,0.00723505);(129.054614,0.00885073);(129.091092,0.01192244);(129.93488,0.00097406);(129.951756,0.00066683);(130.086071,0.00102651);(130.942825,0.05009038);(130.991394,0.001631);(131.014599,0.00288553);(131.033773,0.00529123);(131.045065,0.00852992);(131.070209,0.00057508);(131.08561,0.00673091);(131.86536,0.00085549);(131.94321,0.00809819);(132.019903,0.00042846);(132.029138,0.01578723);(132.866793,0.00650913);(132.917034,0.00044524);(132.922392,0.02782932);(132.980814,0.00063371);(133.015933,0.00202884);(133.028585,0.01558084);(133.064848,0.00434466);(133.897032,0.00051772);(133.92243,0.00193469);(133.990706,0.03042102);(134.023937,0.00048864);(134.036029,0.00216838);(134.060155,0.00124759);(134.92064,0.00044701);(135.044054,0.03234438);(136.015417,0.00392532);(136.039173,0.0011398);(136.047368,0.0005129);(136.088355,0.01488764);(137.002588,0.00056792);(137.023369,0.00560998);(138.99856,0.00052953);(143.106739,0.0233296);(143.867859,0.09722938);(143.990386,0.00167647);(144.0024,0.00063161);(144.04426,0.00196756);(144.110464,0.00099351);(144.799253,0.00049159);(144.865376,0.0322439);(145.029471,0.00334648);(145.049637,0.0016435);(145.06493,0.00077106);(145.864084,0.10154698);(145.889587,0.00055134);(145.965361,0.00093261);(146.023791,0.02922011);(146.044868,0.00397047);(146.054165,0.00044833);(146.060185,0.00511354);(146.862358,0.01474459);(146.889695,0.00052041);(146.957741,0.02977019);(146.996717,0.00051237);(147.007702,0.00642512);(147.019017,0.00650493);(147.031391,0.00051805);(147.044086,0.03458168);(147.08048,0.02145175);(147.945403,0.01913641);(147.961625,0.00053587);(147.967987,0.01544751);(148.015651,0.00349401);(148.039447,0.0519412);(148.051959,0.00770491);(148.075964,0.0029305);(148.083529,0.0005017);(148.938034,0.01811854);(148.97618,0.0044572);(149.009342,0.01561826);(149.023299,0.02301014);(149.034622,0.00137797);(149.043642,0.00045183);(149.059832,0.02317188);(149.096199,0.0114162);(149.94204,0.00056498);(149.99506,0.00188233);(150.031316,0.00664064);(150.05506,0.02353752);(150.933447,0.00138389);(150.947215,0.00839735);(151.03898,0.00050572);(152.233829,0.00050051);(155.886143,0.01524737);(157.884371,0.00496049);(157.90168,0.00042002);(158.845795,0.00097906);(158.891965,0.0011942);(158.955278,0.00170847);(159.044984,0.00722464);(159.89298,0.00862834);(160.04138,0.06271909);(160.841188,0.04534285);(160.891893,0.00432911);(161.008665,0.02272561);(161.023568,0.01387475);(161.035253,0.00123889);(161.044901,0.00228518);(161.060137,0.00981489);(161.874797,0.02372582);(162.01872,0.02149142);(162.031095,0.00550561);(162.055284,0.00807776);(162.067737,0.00244499);(162.491681,0.00297667);(162.89274,0.00383076);(162.899979,0.00333458);(162.955101,0.0205057);(163.002891,0.01156545);(163.01446,0.00055901);(163.039107,0.07170307);(163.050887,0.00131034);(163.075612,0.00823567);(163.111878,0.04217988);(163.871776,0.002171);(164.034701,0.02944054);(164.047193,0.01964554);(164.070781,0.00056058);(164.10757,0.00061096);(164.115449,0.00055219);(165.018467,0.01124901);(165.038727,0.00089669);(165.054995,0.00546404);(165.090814,0.00619824);(165.956079,0.01464981);(168.54935,0.00046554);(169.056009,0.00041971);(169.486389,0.00040704);(171.029016,0.00261915);(171.065478,0.00052058);(171.101768,0.00151234);(171.982091,0.00058457);(173.044477,0.00377987);(173.059762,0.00147594);(173.941753,0.00050495);(174.018824,0.00230956);(174.031366,0.00053872);(174.055565,0.00052634);(174.860054,0.02726397);(174.991215,0.0008444);(175.026722,0.06386319);(175.039215,0.02843017);(175.063085,0.02378624);(175.075795,0.0010892);(175.922754,0.00296868);(175.975213,0.05340103);(175.998204,0.0120423);(176.010706,0.04243385);(176.021962,0.00316476);(176.030039,0.00284163);(176.047201,0.01000608);(176.066934,0.00048099);(176.084139,0.0004422);(176.858048,0.01514588);(176.87965,0.00045682);(177.005928,0.29452508);(177.019022,0.01376039);(177.042305,0.07706911);(177.051877,0.00054259);(177.545957,0.00042972);(177.847868,0.00045367);(177.941793,0.00040272);(177.989964,0.1386857);(178.008997,0.0135413);(178.026391,0.23271142);(178.063503,0.00063471);(182.341876,0.00043222);(183.011226,0.00047701);(184.000981,0.02314474);(184.503755,0.00274368);(188.985999,0.00049453);(189.00422,0.00340832);(189.019798,0.01554714);(189.03011,0.01203438);(189.039521,0.00477713);(189.056216,0.06998239);(189.065569,0.00120173);(189.076117,0.01146693);(189.091863,0.00413143);(189.112596,0.17750751);(189.127412,0.00146058);(189.85066,0.00292143);(189.860484,0.00642852);(189.979354,0.00607239);(189.988768,0.00042996);(190.003905,0.00067072);(190.013776,0.03613528);(190.024699,0.00417915);(190.034403,0.00277335);(190.050462,0.05481918);(190.062049,0.03874697);(190.071806,0.00066475);(190.086713,0.0145278);(190.095883,0.00110597);(190.106735,0.00548928);(190.11575,0.0359497);(190.131907,0.00046797);(190.852347,0.02767832);(190.947607,0.01136059);(190.956744,0.00523657);(190.99921,0.01335892);(191.009144,0.02428449);(191.018553,0.01450333);(191.034586,0.05732199);(191.045754,0.06008309);(191.055489,0.17914285);(191.07049,0.04453509);(191.081741,0.00141284);(191.091444,0.00996073);(191.107055,0.28798524);(191.143597,0.00083834);(191.857464,0.00732483);(191.952624,0.00058066);(192.016729,0.05110553);(192.029545,0.08648004);(192.039102,0.00652942);(192.050187,0.0018922);(192.058486,0.00546391);(192.066404,0.04638323);(192.075293,0.00445094);(192.102099,0.01803236);(192.110659,0.02949427);(192.138569,0.00902358);(192.518319,0.00737362);(192.853168,0.00541669);(192.910717,0.00899484);(192.957341,0.00048368);(192.973107,0.00059033);(192.997967,0.00655836);(193.013691,0.03734787);(193.034012,0.00099745);(193.05009,0.06515946);(193.060695,0.00133957);(193.070699,0.0048702);(193.086545,0.2093174);(193.099202,0.04975088);(193.12257,0.0208429);(193.159066,0.01600607) | |
| LC-MS/MS | LC-ESI-QFT | Negative | high | View Spectrum | (50.938183,0.00087472);(51.233167,0.00082832);(51.298169,0.00073315);(53.939176,0.00088141);(53.944609,0.00086672);(55.429283,0.00073422);(55.903575,0.00075662);(56.731303,0.00074648);(56.732409,0.0007708);(57.033293,0.01768059);(58.028452,0.00686141);(58.298661,0.00087142);(59.012511,0.29431323);(60.015969,0.00283044);(60.136578,0.00073335);(60.991792,0.00083402);(61.023599,0.00087729);(61.977755,0.00089972);(61.987034,0.59942528);(62.555187,0.00076473);(63.672326,0.00071811);(63.961116,0.18133914);(64.968962,0.0022984);(65.604893,0.00089236);(65.957119,0.00089251);(65.997198,0.00166737);(66.012287,0.00075108);(66.033616,0.00166215);(66.997108,0.00080181);(67.017461,0.00093685);(67.495396,0.00087298);(67.845608,0.00073566);(68.66304,0.00076904);(68.996939,0.00230181);(69.033241,0.00398589);(70.028596,0.00112912);(70.675504,0.0007873);(71.012514,0.03696867);(71.048986,0.00100086);(71.581937,0.00100647);(72.007836,0.0025009);(72.779204,0.0007606);(72.991804,0.24129957);(73.028172,0.01290784);(73.995134,0.00459554);(74.023412,0.01017327);(74.360531,0.00080525);(74.436842,0.00084647);(75.007472,0.08465122);(75.256103,0.00085714);(75.733078,0.00080333);(77.008139,0.0008102);(77.656549,0.00080254);(78.523231,0.00072401);(78.908288,0.00082674);(78.9175,0.00274664);(78.957748,0.04026116);(78.984634,0.25253143);(78.987261,0.00347036);(79.053391,0.00076777);(79.67815,0.00080716);(79.956073,0.15973623);(79.983649,0.00078318);(80.963904,0.07865925);(80.980312,0.00257549);(81.033316,0.00202931);(81.951971,0.00122005);(83.012463,0.00095047);(83.048947,0.01174732);(84.044266,0.00097241);(85.028224,0.0757344);(85.300733,0.00091855);(87.007487,0.0752653);(87.043792,0.00329568);(87.924033,0.00407245);(88.002771,0.00641213);(88.019849,0.00290057);(88.039136,0.0090277);(88.121279,0.00077544);(88.651726,0.0007908);(88.986823,0.00384578);(89.023118,1.0);(89.039104,0.00128683);(89.924455,0.01320272);(90.026482,0.02722711);(90.922213,0.00086244);(90.932257,0.00873938);(91.919974,0.00089976);(92.924548,0.00072073);(93.000212,0.01014653);(93.033328,0.03724336);(93.044811,0.00093035);(94.028838,0.00077584);(94.979591,0.13186659);(95.012562,0.00509158);(95.048781,0.00096946);(95.520805,0.00082618);(95.951175,0.00334359);(96.958839,0.07816282);(97.028218,0.00381598);(97.039716,0.00102562);(99.007366,0.00403713);(99.043934,0.00364844);(99.924543,0.02500703);(100.932376,0.00127394);(101.004039,0.00466989);(101.059406,0.0031789);(102.932371,0.00449446);(103.918964,0.02462543);(103.927158,0.00077565);(104.034048,0.01823247);(104.458228,0.00080943);(105.017979,0.03751491);(105.033325,0.00106941);(106.028466,0.00075665);(106.927278,0.00926279);(106.967926,0.00082279);(106.979879,0.00090241);(107.049003,0.02059301);(107.974983,0.0027502);(108.020554,0.00618445);(108.418994,0.00086318);(108.995307,0.0070045);(109.028289,0.01397326);(110.894305,0.00089206);(110.956806,0.01845187);(110.974475,0.03272444);(110.983889,0.0009148);(111.007572,0.07057847);(111.043929,0.00465739);(111.969841,0.04934319);(112.011108,0.00191663);(112.936089,0.04584973);(113.023362,0.00257373);(113.059821,0.0008873);(113.096051,0.00773797);(113.925044,0.0166647);(114.023223,0.02918789);(114.932963,0.00117524);(115.0196,0.1727649);(115.038968,0.0075914);(115.05408,0.00085718);(115.439661,0.00080824);(115.919507,0.14965375);(116.023182,0.0027553);(116.91972,0.05085325);(116.927367,0.02510679);(117.035216,0.02285813);(117.485352,0.00076651);(117.917963,0.00483672);(118.028715,0.00401645);(118.064812,0.00088848);(118.32215,0.00095672);(118.42636,0.00084842);(118.979743,0.00312155);(118.992132,0.00451142);(119.012723,0.00318191);(119.049097,0.02433965);(120.007696,0.00085088);(120.044349,0.05504032);(120.975992,0.00110041);(120.98769,0.00482878);(121.028359,0.05598952);(121.064847,0.00305862);(121.914507,0.00432549);(123.007672,0.00195886);(123.044062,0.00534236);(123.253188,0.00081859);(123.945349,0.00352412);(124.323968,0.00082384);(125.096214,0.00783903);(127.038876,0.0124753);(127.158042,0.00094815);(128.61143,0.00083577);(129.054588,0.00286371);(129.090745,0.00099934);(129.952024,0.00097187);(130.867422,0.00110225);(130.942824,0.03263336);(130.991962,0.00149242);(131.014841,0.00129867);(131.04499,0.00395307);(131.049696,0.00089485);(131.085818,0.00090458);(131.173547,0.00086745);(131.942742,0.0009745);(132.020544,0.00103597);(132.029223,0.00492867);(132.866927,0.00335497);(132.922311,0.01161464);(133.015935,0.01031116);(133.028546,0.01258133);(133.990776,0.02104573);(134.023718,0.0028038);(134.036325,0.00180071);(134.059591,0.00088763);(135.044119,0.0653747);(136.088355,0.0117775);(137.023344,0.00468055);(140.472926,0.00082286);(142.82067,0.00083635);(143.106849,0.01440203);(143.86811,0.08682561);(143.888779,0.00092916);(143.990677,0.00108667);(144.865372,0.03286312);(145.029652,0.00217334);(145.086934,0.00080463);(145.864166,0.09217422);(146.023871,0.02891107);(146.060118,0.0009424);(146.862636,0.01155344);(147.007861,0.00984604);(147.018946,0.00639814);(147.031721,0.0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| |
| LC-MS/MS | LC-ESI-QFT | Negative | high | View Spectrum | (51.130904,0.00108797);(51.325773,0.00114007);(51.750698,0.00124562);(51.75412,0.00110802);(52.079972,0.00135667);(52.962245,0.0011534);(54.416319,0.00130443);(55.017489,0.00123465);(55.524068,0.00115006);(55.681862,0.00107912);(56.13544,0.00124069);(56.201339,0.00119559);(56.620877,0.00112884);(56.944299,0.00121849);(57.033285,0.03039966);(58.028536,0.01403657);(58.167344,0.00131618);(58.476011,0.00128339);(58.733756,0.0011997);(59.012521,0.50452696);(60.015946,0.00529476);(60.974153,0.00150903);(61.009,0.0020288);(61.625395,0.00108414);(61.987034,1.0);(62.53177,0.00111711);(62.962832,0.00383544);(63.961127,0.56033556);(63.991362,0.00171332);(64.018255,0.00111659);(64.057637,0.00126188);(64.968999,0.0087495);(65.001964,0.02181689);(65.038379,0.01222701);(65.956914,0.0048685);(65.997216,0.02052372);(66.033625,0.01549844);(66.857154,0.00118308);(67.017617,0.01043444);(67.326502,0.00116181);(68.045564,0.00109306);(68.082361,0.00106973);(68.388323,0.00141478);(68.996919,0.00675414);(69.033259,0.01522914);(69.499644,0.00113513);(69.70883,0.00109145);(70.028643,0.00282165);(70.183313,0.00123621);(71.012512,0.06626911);(71.04902,0.00503411);(71.540898,0.00102415);(72.007831,0.01043975);(72.578019,0.00123208);(72.991813,0.22789282);(73.028229,0.01335889);(73.083169,0.00117806);(73.78085,0.00127019);(73.995114,0.00150031);(74.023471,0.01668004);(74.276716,0.00118829);(74.989507,0.00156165);(75.007507,0.0467562);(75.022722,0.00162367);(77.964409,0.00137143);(78.110661,0.00123221);(78.503728,0.00135153);(78.917443,0.00324258);(78.95775,0.12639371);(78.984645,0.28725813);(79.05404,0.00128497);(79.6232,0.00115052);(79.956083,0.44696099);(80.044747,0.00126833);(80.831907,0.00113189);(80.963919,0.15783819);(80.973202,0.00211719);(80.980445,0.00350396);(81.033351,0.01124662);(82.012834,0.00120607);(83.012576,0.00603156);(83.048937,0.01651926);(83.527322,0.00124734);(84.504652,0.00123362);(85.028221,0.11234057);(85.064542,0.00190705);(86.031445,0.00174436);(87.007486,0.07884163);(87.043775,0.00395791);(87.924104,0.00358334);(87.975762,0.00114591);(88.00246,0.00131626);(88.020029,0.00628726);(88.03912,0.0129937);(88.060006,0.00115174);(88.138653,0.0011704);(88.409909,0.00120956);(89.023129,0.84570478);(89.038466,0.00378738);(89.065618,0.001308);(89.393887,0.00130663);(89.91684,0.00119052);(89.924473,0.01147096);(90.026503,0.02066837);(90.932302,0.00654632);(90.970165,0.00421967);(91.017695,0.02356836);(91.054129,0.00141429);(91.072067,0.00144959);(92.049255,0.00674046);(93.000182,0.03268785);(93.0333,0.09452174);(94.028935,0.0013849);(94.976407,0.00170843);(94.979589,0.19214737);(95.012641,0.01399612);(95.024063,0.00123219);(95.048975,0.00646421);(95.951048,0.03497951);(96.958819,0.11911233);(97.028303,0.00157443);(97.064775,0.00156945);(97.358335,0.00117013);(99.00763,0.00309569);(99.043902,0.00152319);(99.080386,0.00187909);(99.92461,0.06510371);(100.924565,0.00252581);(100.93222,0.00225951);(101.003829,0.00815885);(101.742735,0.00117509);(101.923049,0.00109823);(103.053795,0.00119797);(103.919028,0.03792035);(104.034027,0.00676388);(104.049426,0.00355894);(104.320124,0.00130342);(105.000194,0.00122718);(105.017854,0.01029568);(105.020929,0.05678077);(105.0334,0.0110045);(106.00486,0.01532942);(106.028687,0.00193296);(106.927246,0.00324862);(106.979765,0.00500671);(107.049068,0.04777692);(107.974879,0.00226435);(108.020527,0.04030499);(108.114423,0.00119463);(108.898435,0.00148015);(109.028289,0.02839307);(109.099954,0.00146556);(110.894808,0.0156702);(110.956842,0.02314976);(110.974621,0.03979138);(111.007632,0.04345238);(111.043986,0.00405947);(111.569883,0.00138929);(111.96985,0.04336464);(112.936114,0.04348824);(113.096067,0.0086054);(113.480244,0.00136155);(113.925101,0.02976884);(114.023328,0.0250521);(114.932933,0.00622959);(115.019611,0.2253163);(115.038965,0.00153105);(115.05426,0.00174808);(115.919518,0.29160976);(116.023115,0.00309064);(116.919699,0.08346163);(116.927483,0.03909764);(116.938298,0.00148842);(117.034995,0.02850553);(117.917961,0.00968953);(117.928219,0.00122845);(118.028816,0.0344945);(118.991877,0.00459687);(119.012701,0.01621383);(119.049192,0.0439843);(119.612187,0.00122311);(120.008034,0.00502133);(120.044389,0.04248108);(120.987747,0.01260636);(121.01565,0.00130404);(121.028295,0.0643256);(121.039185,0.00131298);(121.047719,0.00128236);(121.064933,0.00272548);(121.91448,0.0050702);(122.031933,0.00121611);(122.036187,0.00307939);(123.007621,0.00520458);(123.044197,0.0022792);(123.945348,0.00449507);(125.0961,0.00904366);(127.779271,0.00129263);(128.498293,0.00144084);(130.223076,0.00125491);(130.49226,0.00124687);(130.867127,0.00144378);(130.942814,0.01368558);(130.991786,0.00148174);(131.865368,0.00137926);(132.044717,0.00148762);(132.866718,0.00168604);(133.015985,0.01770842);(133.028499,0.0231121);(133.064847,0.00496066);(133.436014,0.0013272);(133.999758,0.00791087);(134.023562,0.00431028);(134.036492,0.00309924);(135.007805,0.00184802);(135.044129,0.19450352);(136.047567,0.00973242);(136.088418,0.00188878);(136.972764,0.00197606);(137.023501,0.01062069);(143.868125,0.06720963);(144.865299,0.01945481);(145.028601,0.00225134);(145.864158,0.07065787);(146.023897,0.03190501);(146.862492,0.00473265);(147.008018,0.004775);(147.018869,0.00144217);(147.031689,0.04564859);(147.044185,0.03613499);(147.080648,0.03162495);(147.931371,0.00146614);(147.945628,0.00370995);(147.951878,0.00164338);(148.002961,0.00200083);(148.015704,0.02075311);(148.039651,0.05103808);(148.052099,0.00218738);(148.97174,0.00153431);(149.010874,0.2130266);(149.023424,0.03372109);(149.047294,0.02016919);(149.059809,0.01763204);(149.096109,0.0015987);(149.994947,0.10426069);(150.013675,0.0012965);(150.031298,0.03094654);(150.054962,0.00651497);(152.96693,0.00205169);(154.795754,0.0012549);(155.886183,0.05614462);(157.861897,0.00217478);(157.884526,0.01588872);(158.892698,0.0011766);(159.044295,0.00142548);(159.893097,0.00438378);(160.041647,0.00643362);(160.841221,0.03995215);(160.89205,0.00198381);(161.009004,0.01349907);(161.023533,0.01848819);(161.059816,0.00343311);(161.874859,0.01670383);(162.018966,0.01730671);(162.572712,0.00132652);(162.955497,0.00233316);(163.03921,0.05574183);(163.11204,0.09238651);(164.034418,0.0034959);(164.047,0.02798069);(164.249581,0.0013606);(164.96697,0.00287594);(165.091233,0.00626316);(165.129848,0.00134034);(165.298632,0.00124392);(171.157066,0.00119412);(172.755162,0.00136509);(173.061134,0.00152327);(174.86023,0.02852834);(174.880234,0.00147762);(175.026864,0.04407456);(175.03973,0.00782372);(175.063073,0.01476337);(175.076257,0.00316806);(175.638478,0.00126662);(175.998781,0.0017243);(176.010955,0.01999577);(176.858069,0.01661369);(177.005949,0.26628545);(177.018692,0.04452398);(177.04235,0.10381473);(177.055038,0.00905678);(177.902807,0.00348074);(177.989955,0.13018666);(178.008581,0.00723766);(178.0264,0.08364903);(179.173855,0.00112083);(183.010661,0.00263469);(184.001192,0.03728279);(184.50289,0.00148836);(189.055721,0.0072468);(190.851903,0.00479998);(191.033411,0.00147191);(191.046325,0.00294431);(191.055622,0.01863204);(191.071898,0.00152795);(191.107072,0.08411423);(192.910635,0.0017946);(193.08646,0.09538304);(193.098183,0.00128638);(193.478141,0.00147847);(195.029149,0.00113935) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (17.03912516,0.1369089552);(27.0234751,0.2206872253);(31.01838972,0.0772571847);(33.03403978,0.0419962129);(41.03912516,2.173075236);(44.99765427,0.055559457);(47.01330434,0.3067905124);(51.0234751,0.0443243128);(53.03912516,0.0030475145);(57.03403978,0.1562091527);(65.03912516,0.0402937023);(91.05477522,0.0031954072);(105.0340398,0.014299497);(107.0496898,0.0303103262);(115.0547752,0.0322450121);(117.0704253,0.0050992426);(121.0653399,0.0361851157);(131.0496898,0.1051034785);(133.0653399,0.069553534);(135.0446045,0.0992830456);(137.0602545,0.1286796161);(147.0446045,0.0464007862);(147.08099,0.5391768743);(149.09664,0.2770660796);(153.0551691,0.8636876614);(159.0446045,0.0103811965);(161.0602545,1.935901361);(163.0759046,7.0259682);(167.0708192,1.308971785);(177.0551691,6.797406682);(193.0864693,77.41493563) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,1.425088602);(33.03403978,0.0558447318);(41.03912516,9.424288847);(44.99765427,0.0585916585);(47.01330434,0.1803888395);(51.0234751,0.3285959716);(57.03403978,0.1460538636);(65.03912516,0.6661715271);(73.0289544,0.728727025);(75.0234751,0.0268968521);(91.05477522,0.1529341171);(105.0340398,0.2538819243);(107.0496898,0.0474101321);(115.0547752,0.1905118473);(117.0704253,0.1310526788);(121.0289544,0.0397617352);(121.0653399,1.046329829);(131.0496898,0.2479717363);(133.0653399,0.6387310116);(135.0446045,0.7269881505);(137.0602545,0.4873450653);(147.0446045,0.3037345316);(147.08099,1.925488083);(149.09664,0.558236191);(153.0551691,1.990075519);(159.0446045,0.0908809923);(161.0602545,4.416698394);(163.0759046,6.341005634);(167.0708192,1.372426466);(177.0551691,15.18777242);(193.0864693,50.81011563) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (17.03912516,0.474106015);(27.0234751,1.002652666);(41.03912516,11.06175311);(47.01330434,0.6082980143);(51.0234751,7.861672318);(53.03912516,0.6443912702);(57.03403978,1.120741165);(65.03912516,5.773166081);(75.0234751,1.393272635);(77.03912516,1.352851365);(81.03403978,1.232579672);(89.03912516,1.03993025);(91.05477522,3.9647861);(107.0496898,0.90604421);(109.0653399,1.000685648);(115.0547752,5.677268741);(117.0704253,2.776276829);(121.0653399,1.959652968);(131.0496898,6.636012817);(133.0653399,14.57589896);(135.0446045,0.5435136398);(137.0602545,0.508770668);(147.0446045,5.498178523);(147.08099,3.281742134);(149.09664,1.297462377);(153.0551691,1.443121155);(159.0446045,0.9723955019);(161.0602545,1.722025646);(163.0759046,5.526136556);(177.0551691,7.440896551);(193.0864693,0.7037164122) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.0648845933);(25.00782503,0.0078810678);(29.00273965,0.0409044945);(31.01838972,0.2876344115);(39.0234751,0.0249083455);(44.99765427,0.6005421898);(55.01838972,0.0890175646);(57.03403978,0.0391057488);(63.0234751,0.0013595053);(71.01330434,0.0018157827);(89.03912516,0.0014445902);(103.0183897,0.001500082);(105.0340398,0.0031383797);(113.0391252,0.0180264912);(115.0547752,0.0137561223);(119.0496898,0.0096508221);(121.0289544,0.0014065188);(131.0496898,0.0622613236);(133.0289544,0.0147014804);(135.0446045,0.0952520726);(143.0496898,0.0039908432);(145.0289544,0.009441635);(145.0653399,1.529476568);(147.08099,0.4867196297);(151.0395191,0.1635647926);(157.0289544,0.001050533);(159.0446045,0.4745472178);(161.0602545,1.368479213);(165.0551691,0.3476305323);(175.0395191,1.929250247);(191.0708192,92.3066572) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.1646127092);(25.00782503,0.0720453886);(29.00273965,0.1333462638);(31.01838972,0.2858713979);(39.0234751,0.1029886958);(41.00273965,0.0702699917);(44.99765427,0.1662384085);(55.01838972,0.2611783534);(57.03403978,0.120146184);(63.0234751,0.039845121);(89.03912516,0.2160073151);(105.0340398,0.0502533359);(109.0289544,0.0338198486);(113.0391252,0.2348552916);(115.0547752,0.3122782109);(119.0496898,1.744669278);(129.0340398,0.0570728004);(131.0496898,1.500842191);(133.0289544,1.75319701);(135.0446045,0.8823979039);(143.0496898,0.0492817902);(145.0289544,0.1608891001);(145.0653399,9.218201062);(147.08099,1.106438931);(151.0395191,0.3569521869);(157.0289544,0.0503087371);(159.0446045,2.08895971);(161.0602545,9.350808273);(165.0551691,1.057070115);(175.0395191,12.08267826);(191.0708192,56.27647613) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00273965,5.858883372);(39.0234751,0.9034227955);(41.00273965,2.089292401);(44.99765427,1.589413298);(55.01838972,5.3163663);(63.0234751,1.796468351);(71.01330434,1.807788102);(73.00782503,1.483290255);(75.0234751,1.718960974);(79.01838972,1.620702648);(87.0234751,1.351810922);(89.00273965,1.106835842);(89.03912516,8.82291049);(103.0183897,2.507890112);(105.0340398,3.592357812);(113.0391252,0.7100938587);(115.0547752,1.911184306);(117.0340398,0.7952747636);(119.0133043,0.9885714612);(119.0496898,6.411996161);(131.0496898,6.780891601);(133.0289544,7.710667924);(135.0446045,3.750154872);(143.0496898,1.367306721);(145.0289544,1.802583588);(145.0653399,2.980753903);(157.0289544,0.7120319642);(159.0446045,2.496177439);(161.0602545,4.061191785);(175.0395191,14.70066618);(191.0708192,1.254059801) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (177.05462,7.62);(177.05462,7.62);(177.05462,7.62);(177.05462,7.62);(177.05462,7.62);(177.05462,7.62);(177.05462,7.62);(177.05462,7.62);(177.05462,7.62);(177.05462,7.62);(177.05462,7.62);(177.05462,7.62);(177.05462,7.62);(177.05462,7.62);(177.05462,7.62);(177.05462,7.62);(177.05462,7.62);(177.05462,7.62);(177.05462,7.62);(177.05462,7.62);(193.08592,100.0);(193.08592,100.0);(193.08592,100.0);(193.08592,100.0);(193.08592,100.0);(193.08592,100.0);(193.08592,100.0);(193.08592,100.0);(193.08592,100.0);(193.08592,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (41.03858,7.02);(123.04406,8.66);(123.04406,8.66);(151.03897,8.65);(151.03897,8.65);(151.03897,8.65);(151.03897,8.65);(151.03897,8.65);(151.03897,8.65);(151.03897,8.65);(153.05462,40.43);(153.05462,40.43);(153.05462,40.43);(153.05462,40.43);(153.05462,40.43);(153.05462,40.43);(153.05462,40.43);(153.05462,40.43);(153.05462,40.43);(153.05462,40.43);(161.05971,11.55);(161.05971,11.55);(161.05971,11.55);(161.05971,11.55);(161.05971,11.55);(161.05971,11.55);(161.05971,11.55);(161.05971,11.55);(165.05462,9.22);(165.05462,9.22);(165.05462,9.22);(165.05462,9.22);(177.05462,14.89);(177.05462,14.89);(177.05462,14.89);(177.05462,14.89);(177.05462,14.89);(177.05462,14.89);(177.05462,14.89);(177.05462,14.89);(177.05462,14.89);(177.05462,14.89);(177.05462,14.89);(177.05462,14.89);(177.05462,14.89);(177.05462,14.89);(177.05462,14.89);(177.05462,14.89);(177.05462,14.89);(177.05462,14.89);(177.05462,14.89);(177.05462,14.89);(193.08592,100.0);(193.08592,100.0);(193.08592,100.0);(193.08592,100.0);(193.08592,100.0);(193.08592,100.0);(193.08592,100.0);(193.08592,100.0);(193.08592,100.0);(193.08592,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,13.81);(41.03858,8.33);(51.02293,39.28);(63.02293,60.99);(65.03858,37.4);(77.03858,25.39);(79.01784,16.77);(79.05423,45.5);(79.05423,45.5);(89.03858,41.08);(89.03858,41.08);(91.05423,100.0);(105.03349,11.27);(105.03349,11.27);(105.03349,11.27);(105.03349,11.27);(119.04914,12.06);(121.06479,8.57);(121.06479,8.57);(147.08044,11.2);(147.08044,11.2);(161.05971,20.29);(161.05971,20.29);(161.05971,20.29);(161.05971,20.29);(161.05971,20.29);(161.05971,20.29);(161.05971,20.29);(161.05971,20.29);(163.07536,26.36);(163.07536,26.36);(163.07536,26.36);(163.07536,26.36);(163.07536,26.36);(163.07536,26.36);(163.07536,26.36);(163.07536,26.36);(163.07536,26.36);(163.07536,26.36);(163.07536,26.36);(163.07536,26.36);(165.05462,14.26);(165.05462,14.26);(165.05462,14.26);(165.05462,14.26);(165.09101,9.21);(165.09101,9.21);(165.09101,9.21);(177.05462,27.13);(177.05462,27.13);(177.05462,27.13);(177.05462,27.13);(177.05462,27.13);(177.05462,27.13);(177.05462,27.13);(177.05462,27.13);(177.05462,27.13);(177.05462,27.13);(177.05462,27.13);(177.05462,27.13);(177.05462,27.13);(177.05462,27.13);(177.05462,27.13);(177.05462,27.13);(177.05462,27.13);(177.05462,27.13);(177.05462,27.13);(177.05462,27.13) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (191.07137,100.0);(191.07137,100.0);(191.07137,100.0);(191.07137,100.0);(191.07137,100.0);(191.07137,100.0);(191.07137,100.0);(191.07137,100.0);(191.07137,100.0);(191.07137,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (133.0295,13.15);(133.0295,13.15);(133.0295,13.15);(133.0295,13.15);(133.0295,13.15);(159.04515,32.08);(159.04515,32.08);(159.04515,32.08);(159.04515,32.08);(159.04515,32.08);(159.04515,32.08);(159.04515,32.08);(161.0608,17.18);(161.0608,17.18);(161.0608,17.18);(161.0608,17.18);(161.0608,17.18);(161.0608,17.18);(175.04007,29.83);(175.04007,29.83);(175.04007,29.83);(175.04007,29.83);(175.04007,29.83);(175.04007,29.83);(175.04007,29.83);(175.04007,29.83);(175.04007,29.83);(175.04007,29.83);(175.04007,29.83);(175.04007,29.83);(175.04007,29.83);(175.04007,29.83);(189.05572,29.06);(189.05572,29.06);(189.05572,29.06);(189.05572,29.06);(189.05572,29.06);(189.05572,29.06);(191.07137,100.0);(191.07137,100.0);(191.07137,100.0);(191.07137,100.0);(191.07137,100.0);(191.07137,100.0);(191.07137,100.0);(191.07137,100.0);(191.07137,100.0);(191.07137,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (49.00837,28.37);(63.02402,71.76);(65.03967,10.09);(77.03967,5.4);(85.0295,8.24);(89.00329,5.66);(103.01894,8.73);(133.0295,10.46);(133.0295,10.46);(133.0295,10.46);(133.0295,10.46);(133.0295,10.46);(147.04515,15.24);(147.04515,15.24);(161.0608,13.63);(161.0608,13.63);(161.0608,13.63);(161.0608,13.63);(161.0608,13.63);(161.0608,13.63);(175.04007,12.1);(175.04007,12.1);(175.04007,12.1);(175.04007,12.1);(175.04007,12.1);(175.04007,12.1);(175.04007,12.1);(175.04007,12.1);(175.04007,12.1);(175.04007,12.1);(175.04007,12.1);(175.04007,12.1);(175.04007,12.1);(175.04007,12.1);(189.05572,100.0);(189.05572,100.0);(189.05572,100.0);(189.05572,100.0);(189.05572,100.0);(189.05572,100.0) |
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