2,6-Dimethoxybenzoquinone
precursor
Showing entry for 2,6-Dimethoxybenzoquinone
Identification
- PhytoHub ID
- PHUB001668
- Name
- 2,6-Dimethoxybenzoquinone
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 168.148
- Monoisotopic Mass
- 168.042258738
- Chemical Formula
- C8H8O4
- IUPAC Name
- 2,6-dimethoxycyclohexa-2,5-diene-1,4-dione
- InChI Key
- OLBNOBQOQZRLMP-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3
- SMILES
COC1=CC(=O)C=C(OC)C1=O
- Structure
Structure for 2,6-Dimethoxybenzoquinone
Calculated Properties
- Solubility (ALOGPS)
- 7.05e+00 g/l
- LogS (ALOGPS)
- -1.38
- LogP (ALOGPS)
- 0.36
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 2
- Polar Surface Area
- 52.6
- Refractivity
- 44.466
- Polarizability
- 15.543393388233984
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.6529514732610515
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Miscellaneous polyphenols
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organooxygen compounds
- Super-class
- Organic oxygen compounds
- Sub-class
- Carbonyl compounds
- Direct Parent Name
- P-benzoquinones
- Alternative Parent Names
- ["Hydrocarbon derivatives", "Organic oxides", "Vinylogous esters"]
- External Descriptor Annotations
- ["benzoquinones"]
- Substituent Names
- ["Aliphatic homomonocyclic compound", "Hydrocarbon derivative", "Organic oxide", "P-benzoquinone", "Vinylogous ester"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (39.99436552,1.992171974);(41.00219012,4.881003394);(53.00219012,1.55204377);(54.01001472,1.621248659);(55.01783932,5.551765587);(56.02566392,9.558558827);(70.00492882,1.194975822);(71.01275342,1.422413759);(84.02057802,7.125215108);(96.02057802,1.672951685);(97.02840262,1.490045801);(109.0284026,1.560100234);(112.0154921,2.32731167);(136.0154921,3.400214485);(137.0233167,3.58013198);(138.0311413,4.390571482);(139.0389659,2.59547603);(140.0467905,7.525826091);(152.0104062,1.698146581);(153.0182308,1.585152096);(167.03388,2.06627264);(168.0417046,11.93854786) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (39.99436552,1.992171974);(41.00219012,4.881003394);(53.00219012,1.55204377);(54.01001472,1.621248659);(55.01783932,5.551765587);(56.02566392,9.558558827);(70.00492882,1.194975822);(71.01275342,1.422413759);(84.02057802,7.125215108);(96.02057802,1.672951685);(97.02840262,1.490045801);(109.0284026,1.560100234);(112.0154921,2.32731167);(136.0154921,3.400214485);(137.0233167,3.58013198);(138.0311413,4.390571482);(139.0389659,2.59547603);(140.0467905,7.525826091);(152.0104062,1.698146581);(153.0182308,1.585152096);(167.03388,2.06627264);(168.0417046,11.93854786) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (39.99436552,1.992171974);(41.00219012,4.881003394);(53.00219012,1.55204377);(54.01001472,1.621248659);(55.01783932,5.551765587);(56.02566392,9.558558827);(70.00492882,1.194975822);(71.01275342,1.422413759);(84.02057802,7.125215108);(96.02057802,1.672951685);(97.02840262,1.490045801);(109.0284026,1.560100234);(112.0154921,2.32731167);(136.0154921,3.400214485);(137.0233167,3.58013198);(138.0311413,4.390571482);(139.0389659,2.59547603);(140.0467905,7.525826091);(152.0104062,1.698146581);(153.0182308,1.585152096);(167.03388,2.06627264);(168.0417046,11.93854786) | |
| LC-MS/MS | LC-ESI-QFT | Negative | medium | View Spectrum | (50.247221,0.00009228);(50.332828,0.00010137);(50.982627,0.00010868);(51.565097,0.00008491);(51.673615,0.00009882);(52.059777,0.00010461);(52.613378,0.00007826);(52.770026,0.00005882);(53.76742,0.00011165);(54.109203,0.00009969);(54.450171,0.00009175);(54.625089,0.00008133);(55.345436,0.0000914);(55.429385,0.00010188);(56.234811,0.00010427);(56.60254,0.0000838);(57.398794,0.00010164);(58.982459,0.00008486);(59.012482,0.00020593);(59.654993,0.00008017);(59.966002,0.00127868);(60.400245,0.0001005);(60.432508,0.00009517);(60.693758,0.00007548);(60.799454,0.000099);(60.813488,0.00010739);(60.947331,0.0000913);(61.146648,0.00008782);(61.161931,0.00008838);(61.291048,0.00009603);(61.986994,0.00094249);(62.777457,0.00006278);(62.998429,0.00008539);(63.227541,0.00007494);(64.211839,0.00005523);(64.94604,0.00006303);(66.044143,0.00010368);(67.305058,0.00006819);(68.049521,0.00009228);(68.242478,0.00009253);(68.416878,0.00010522);(69.052135,0.00010635);(71.084347,0.00010938);(72.226358,0.00011031);(72.613647,0.00011085);(73.010352,0.00013153);(73.815079,0.00007978);(73.875341,0.00008842);(74.986945,0.0002173);(74.989373,0.06328487);(75.007428,0.00020215);(75.273811,0.00009871);(75.961007,0.00013394);(75.986551,0.00009617);(75.989038,0.00563306);(75.992799,0.00027447);(76.35296,0.00007539);(76.968763,0.00363205);(76.986302,0.00278108);(77.058096,0.00008398);(77.137343,0.00010712);(77.774048,0.00005918);(78.922327,0.00008684);(80.211506,0.00010222);(80.912372,0.00009461);(80.963917,0.00137333);(81.343246,0.00011799);(82.098765,0.00012123);(82.143403,0.0000955);(82.844997,0.00009466);(82.952904,0.00063281);(84.781755,0.00011429);(85.094361,0.00009735);(85.186419,0.00008886);(86.300977,0.00007977);(86.565271,0.00010348);(90.445779,0.00012578);(90.969517,0.00008699);(91.02071,0.02585556);(92.020373,0.00111729);(92.024191,0.00011447);(92.991152,0.0001016);(93.000022,0.03038888);(93.017628,0.00034433);(93.527908,0.00006192);(93.999651,0.00187819);(94.061395,0.00010638);(94.97944,0.00024425);(94.996835,0.00085954);(95.734842,0.0000898);(96.958889,0.00070889);(97.028212,0.00092614);(97.064751,0.0001296);(98.119973,0.00008841);(99.327411,0.00009794);(101.100087,0.00010805);(101.41424,0.00007125);(101.699154,0.00009776);(104.669993,0.00011769);(104.74738,0.00010198);(106.289096,0.00008667);(106.910721,0.03563063);(107.419224,0.00006125);(108.545926,0.00006294);(108.860892,0.00009409);(109.896429,0.0002134);(109.999646,0.00426135);(111.007627,0.00011808);(112.527541,0.000087);(113.646395,0.00011189);(116.400168,0.0000854);(118.96134,0.00073843);(119.028072,0.0001223);(120.078578,0.00011204);(121.028273,0.00062796);(122.893084,0.00025041);(122.983323,0.00022428);(123.007446,0.00008517);(123.04398,0.000316);(123.080048,0.00016194);(123.116985,0.00010773);(123.335089,0.00009385);(124.606357,0.00007542);(124.9988,0.00502585);(125.02317,0.00577354);(125.095963,0.00121707);(125.891177,0.00021017);(126.387284,0.00009919);(129.709353,0.00010379);(131.133072,0.00009607);(131.31985,0.00011063);(132.92424,0.00012567);(132.977685,0.00011316);(133.984943,0.00068188);(136.014794,0.0001117);(137.234704,0.00011776);(137.994668,0.00760913);(138.018635,0.00022301);(138.937053,0.00063265);(139.002467,0.02303885);(139.442641,0.00008619);(139.90404,0.00010752);(140.104244,0.00008906);(140.919007,0.00009748);(145.052371,0.00006714);(148.001403,0.0001141);(148.997293,0.00102791);(149.008456,1.0);(150.007307,0.19005961);(150.987711,0.08335854);(151.005308,0.14910713);(151.012172,0.01631284);(151.21318,0.00011786);(152.004609,0.0048247);(152.010396,0.0034237);(152.91444,0.00023321);(152.966985,0.00615055);(153.006359,0.02288678);(153.018262,0.12048084);(153.989845,0.00011275);(154.026594,0.01953005);(154.271272,0.00007965);(154.945894,0.00019241);(155.345752,0.00010213);(159.239404,0.00011899);(160.4014,0.00008542);(161.199335,0.00007959);(161.461017,0.00010858);(164.817101,0.00010591);(165.039817,0.19736535);(165.091218,0.00182278);(165.836311,0.01484971);(165.996258,0.00074452);(166.006033,0.00011464);(166.013708,0.00353278);(166.038556,0.0455055);(166.832233,0.00040787);(166.982885,0.00033906);(167.000744,0.00022396);(167.019485,0.01264464);(167.036995,0.03620476);(167.044092,0.00381281);(167.070337,0.00138936);(167.106661,0.00565739);(167.143262,0.00032903);(167.445052,0.00008858);(167.833469,0.00474704);(168.018778,0.00035611);(168.02913,0.00728069);(168.041816,0.00247804);(168.835288,0.01211027);(168.94783,0.02221681);(168.961617,0.00073067);(168.989509,0.00093592);(168.998539,0.00860094);(169.014823,0.00038146);(169.033323,0.00009019);(169.049649,0.0009071);(169.086188,0.000241) | |
| LC-MS/MS | LC-ESI-QFT | Positive | medium | View Spectrum | (50.129421,0.00005577);(50.514302,0.00004534);(50.792565,0.00004134);(50.935353,0.00005302);(51.152169,0.00004789);(52.035715,0.00005578);(52.778794,0.00004931);(52.828666,0.0000477);(52.885433,0.00005969);(53.038871,0.00006341);(53.744767,0.00005841);(54.030554,0.00004514);(54.318246,0.00005492);(54.924244,0.00006107);(54.947858,0.00004534);(54.995143,0.00005046);(55.018205,0.00011427);(55.441195,0.00005599);(55.447203,0.00003996);(55.498462,0.0000476);(55.666391,0.00005285);(55.812813,0.00005709);(56.703092,0.00005406);(57.353316,0.00004647);(57.904129,0.00005098);(58.846585,0.00007336);(59.235629,0.00005467);(60.062689,0.0000636);(60.532005,0.00004654);(60.722369,0.00004223);(61.010952,0.00051868);(61.018387,0.00005118);(62.104805,0.00004783);(62.106262,0.00006449);(63.433911,0.0000613);(63.535625,0.00006696);(64.318067,0.00004363);(65.142069,0.00004266);(65.437145,0.00006445);(65.935636,0.00006511);(65.963805,0.00004222);(67.645843,0.00004867);(67.647617,0.00006445);(67.791592,0.00004848);(67.982042,0.00006532);(68.997277,0.00097307);(69.009768,0.00009746);(69.487933,0.00003814);(69.63832,0.00004679);(70.176211,0.00006089);(72.040097,0.00006143);(72.456372,0.0000472);(72.907349,0.00004477);(72.911047,0.00005422);(73.804813,0.00004978);(76.509168,0.00005487);(77.00106,0.00005387);(77.008235,0.00005413);(77.516235,0.00003659);(78.191183,0.00010737);(79.021274,0.00057417);(81.033539,0.00602071);(81.069931,0.00006927);(82.494385,0.00044692);(83.049206,0.00047129);(83.088432,0.000049);(84.822283,0.00005116);(85.502477,0.00005625);(86.012471,0.00005788);(86.542094,0.000067);(87.284715,0.00004799);(87.501731,0.00005941);(88.877638,0.00005164);(89.111451,0.00006143);(90.006081,0.00358067);(90.075957,0.00006229);(91.004652,0.00012028);(91.499576,0.00161572);(91.771125,0.00006336);(92.497684,0.00006885);(93.25703,0.00004341);(94.650919,0.00004732);(95.049159,0.00042041);(95.060499,0.00021377);(96.576948,0.00005063);(96.843534,0.00004506);(98.036388,0.00015508);(98.434202,0.00004936);(98.878354,0.00004513);(99.007739,0.00009233);(99.011194,0.02217247);(99.387216,0.00006676);(99.511798,0.00267632);(100.009662,0.00367528);(100.013125,0.00006316);(100.504797,0.00392402);(100.788733,0.0000524);(101.005294,0.00005994);(101.503316,0.0001643);(101.734017,0.00005303);(101.749495,0.00006376);(102.740306,0.00005854);(106.019511,0.0000575);(106.832547,0.00006183);(108.016441,0.13348858);(108.516827,0.02025068);(108.923472,0.00004689);(109.014934,0.02590179);(109.019022,0.00078749);(109.02842,0.04500526);(109.514835,0.00109322);(110.013168,0.00083043);(110.031754,0.00263793);(110.5098,0.00004335);(110.757288,0.00004737);(110.77645,0.00006167);(111.007707,0.00129466);(111.044067,0.00223491);(111.77377,0.00005586);(112.952908,0.00004657);(113.059752,0.00019923);(113.989496,0.00071189);(114.142119,0.00005588);(115.024311,0.0024216);(116.005367,0.00025398);(117.021769,0.00345385);(117.572557,0.00006985);(119.400371,0.00007541);(120.259655,0.00005734);(120.997643,0.00017923);(121.50113,0.02770172);(122.001619,0.00405099);(122.068189,0.00037202);(122.499389,0.00664551);(122.779896,0.00006748);(124.015818,0.00006573);(124.739071,0.00006031);(125.580258,0.0000627);(125.824565,0.00005488);(126.025755,0.0000997);(126.031164,0.02179866);(127.03443,0.00075855);(127.039101,0.00061035);(129.012844,0.03043487);(129.017998,0.0001461);(129.513366,0.00536066);(129.635976,0.00005926);(130.00257,0.00053607);(130.011115,0.00788794);(130.50642,0.14141198);(131.000963,0.00011154);(131.006922,0.02471416);(131.096989,0.00005773);(131.504662,0.03697032);(131.513065,0.00007532);(132.000162,0.00005616);(132.00504,0.0033582);(132.502891,0.00258957);(136.927417,0.00005747);(137.023395,0.00012984);(137.514254,0.00142886);(137.928191,0.0000693);(138.018161,0.11131069);(138.518868,0.02104047);(139.016413,0.03040844);(139.025541,0.00007442);(139.511463,0.00014057);(139.517164,0.00298218);(139.686938,0.0000593);(140.014489,0.00241964);(140.124026,0.00007306);(140.975762,0.00005888);(141.054648,0.16098974);(141.602439,0.00006604);(142.026387,0.00012509);(142.057992,0.01118326);(142.594754,0.00005042);(144.997468,0.002418);(145.026255,0.00100264);(147.283978,0.00006105);(149.445036,0.00006381);(149.489849,0.00006216);(150.089268,0.00007082);(151.039655,0.0000672);(151.05011,0.00040618);(152.143338,0.00389803);(152.952341,0.00005235);(153.432863,0.000062);(153.95939,0.0060588);(154.026187,0.00466505);(154.946797,0.00050804);(155.033872,0.00021645);(155.954749,0.00224661);(156.754318,0.00005498);(158.993142,0.00007125);(166.870139,0.00005417);(168.07661,0.0002813);(168.138355,0.00078616);(169.049667,0.08851112);(170.052626,0.00677053);(170.153992,1.0);(171.157306,0.02864375) | |
| LC-MS/MS | LC-ESI-QFT | Positive | high | View Spectrum | (50.966398,0.00008595);(52.270257,0.00008949);(52.742185,0.00008669);(53.038961,0.00073037);(53.17971,0.00010693);(53.673213,0.00008115);(53.926211,0.00008648);(53.958727,0.00007774);(54.072094,0.00008276);(54.992851,0.00009694);(55.018242,0.00012255);(55.054595,0.00090453);(55.118885,0.00009327);(55.352,0.00009474);(55.402003,0.00008534);(56.622168,0.00010893);(56.743005,0.00009762);(56.826876,0.00010345);(56.893719,0.00010812);(57.935146,0.00034268);(58.055058,0.00010473);(58.488651,0.00009688);(59.140043,0.00007943);(59.333184,0.00008659);(59.692029,0.00008598);(60.199086,0.00009559);(60.28311,0.00011234);(60.707695,0.00010655);(61.010922,0.00088255);(61.729074,0.00008739);(61.941388,0.0001074);(62.018578,0.00009498);(63.122743,0.00008182);(64.169201,0.00010246);(65.038774,0.0006422);(65.630568,0.00009236);(65.97821,0.00007875);(66.656756,0.00007953);(67.054394,0.00036104);(67.568446,0.0000922);(67.846756,0.00009541);(67.894311,0.00008488);(68.049382,0.0000861);(68.245497,0.00008503);(68.411373,0.00010535);(68.997227,0.00326041);(69.009692,0.00060925);(69.567513,0.000087);(71.561596,0.00009987);(72.089679,0.00009285);(72.724073,0.00008626);(72.726458,0.00009621);(72.848131,0.00008431);(73.439258,0.00009036);(73.61491,0.00007855);(74.067938,0.00009414);(74.420435,0.00011269);(74.830653,0.00008899);(74.97547,0.00009359);(75.131114,0.00008127);(75.416888,0.00009042);(75.684645,0.00009861);(75.945354,0.00009675);(77.486407,0.00009813);(77.558415,0.00008137);(77.775156,0.00010283);(77.810927,0.00007967);(79.021283,0.00125003);(79.597825,0.00009906);(79.897904,0.00008816);(80.196842,0.00010689);(80.386587,0.00008376);(80.587856,0.00008444);(81.033533,0.0136831);(81.047603,0.00009765);(81.159465,0.00008471);(82.036893,0.00009054);(82.494,0.00021839);(82.797343,0.00009455);(83.049183,0.00142098);(83.662833,0.00008376);(84.534408,0.0000858);(85.028375,0.00031177);(86.321626,0.0000802);(87.770488,0.00008662);(88.586254,0.00009427);(89.384128,0.00010766);(89.709906,0.0000991);(90.006057,0.00341312);(90.153979,0.00009274);(91.003769,0.00008988);(91.49944,0.00355646);(91.999939,0.00010038);(92.497706,0.00020731);(92.900613,0.00008836);(94.225424,0.00009749);(95.049215,0.00046684);(95.060318,0.00056948);(95.159318,0.00009458);(97.028427,0.0002256);(98.036286,0.00172774);(98.096393,0.00030273);(99.011208,0.04382601);(99.511763,0.0054273);(99.525565,0.00009213);(100.000811,0.00060032);(100.009737,0.00918448);(100.348583,0.00008964);(100.504806,0.02427231);(101.005259,0.00200162);(101.234578,0.00008888);(101.503224,0.00418269);(104.019834,0.00011749);(104.381673,0.00011209);(105.49338,0.00010784);(106.049395,0.00008212);(107.66065,0.00008106);(108.016491,0.27266716);(108.516876,0.03909784);(108.522123,0.00008135);(109.01498,0.0549809);(109.018852,0.00176674);(109.024421,0.00021313);(109.028479,0.0402586);(109.51025,0.00095234);(109.515006,0.00334176);(109.651015,0.00010877);(110.01312,0.00245453);(110.031848,0.00164287);(111.007659,0.01087999);(111.044051,0.00388002);(112.199903,0.00011625);(112.261189,0.00010722);(112.975917,0.00008263);(113.059748,0.00031337);(113.989328,0.0001083);(115.02437,0.00475991);(115.181166,0.00010224);(115.61235,0.00010252);(116.022409,0.00024897);(116.653275,0.00008153);(117.021758,0.00608932);(117.522481,0.00009532);(118.020103,0.00057847);(121.501184,0.01769199);(122.001694,0.00150066);(122.06772,0.00013933);(122.49966,0.00352103);(124.015866,0.00028572);(124.112118,0.00084668);(125.246968,0.00010787);(126.031226,0.04688887);(127.034471,0.00169804);(127.039148,0.00047997);(129.012856,0.00452123);(129.513392,0.00018846);(130.011293,0.0004853);(130.506444,0.07843039);(130.755215,0.00008339);(131.006966,0.01395876);(131.504652,0.0216654);(132.004993,0.00099637);(132.502716,0.00112841);(134.125233,0.00008975);(137.514116,0.00026745);(138.018226,0.01781235);(138.512636,0.00012865);(138.518958,0.00283387);(138.784375,0.00010048);(139.016517,0.00469419);(139.31132,0.00011323);(139.516603,0.00010904);(139.569045,0.00008701);(141.054607,0.15755693);(141.108954,0.00008961);(142.057982,0.01154643);(143.931661,0.00007844);(144.230676,0.00009769);(144.997447,0.00077682);(147.552423,0.00009931);(149.434327,0.00010487);(151.038486,0.00023904);(151.05007,0.00033562);(152.143408,0.0243769);(153.959272,0.00381418);(154.026039,0.00387777);(154.434494,0.00008296);(154.946926,0.00009706);(155.034104,0.0001022);(155.954584,0.00062052);(163.954178,0.00008994);(167.797374,0.00009088);(168.34009,0.00009543);(168.92788,0.00011699);(169.049537,0.02710083);(169.420828,0.00008699);(170.052699,0.00072589);(170.153876,1.0);(171.157277,0.0302598) | |
| LC-MS/MS | LC-ESI-QFT | Positive | high | View Spectrum | (51.692042,0.00011252);(52.846659,0.00012915);(52.885377,0.00013347);(53.03892,0.00420951);(53.280382,0.00013104);(53.420946,0.00012711);(53.622798,0.00009805);(53.984914,0.00010501);(54.131925,0.0001055);(55.018174,0.00112544);(55.023181,0.00011654);(55.054556,0.00574306);(55.109147,0.00012164);(55.129589,0.00012632);(56.704758,0.0001181);(56.823445,0.00014088);(57.179965,0.00011671);(57.798977,0.00012664);(57.935086,0.00417034);(58.065463,0.00153762);(58.120784,0.00013305);(58.198559,0.00010714);(58.927182,0.00012641);(59.093397,0.00011139);(59.649754,0.00011636);(59.662344,0.0000973);(59.93051,0.00064419);(60.097047,0.00013974);(61.010903,0.00450663);(61.098177,0.00011371);(61.328759,0.00011471);(61.473152,0.00010399);(62.462947,0.00012868);(62.695172,0.00011866);(62.929089,0.00011845);(62.990129,0.00030685);(65.038771,0.00369129);(65.137876,0.00011661);(66.161003,0.00010416);(66.712962,0.00011587);(66.783692,0.00011948);(67.054396,0.00391553);(67.315227,0.00013756);(67.948219,0.00010405);(68.236461,0.00011317);(68.531413,0.00012328);(68.552903,0.00012989);(68.914203,0.00011);(68.997211,0.02163567);(69.009721,0.00189413);(69.033563,0.00055158);(69.070011,0.00166742);(70.008695,0.00014248);(70.065247,0.00237064);(72.856221,0.0001263);(73.096534,0.00010915);(73.144827,0.00012501);(73.975047,0.00009952);(74.345051,0.00012929);(74.706991,0.00013796);(74.803869,0.00012755);(75.367492,0.00011483);(76.068562,0.00010872);(76.819262,0.00012349);(76.998291,0.00012718);(77.406755,0.00009422);(77.684788,0.00013847);(79.021288,0.00355804);(79.054323,0.00158256);(79.340381,0.00012462);(80.025524,0.00020782);(81.030991,0.00017746);(81.033573,0.02902757);(81.069959,0.00333548);(82.036852,0.00023838);(82.065238,0.00109771);(82.323105,0.00012015);(82.49428,0.00194649);(82.668407,0.00012265);(82.994822,0.00012453);(83.049149,0.002442);(83.072966,0.00013789);(83.987817,0.00013039);(84.080871,0.01000188);(84.921,0.00012398);(85.028498,0.00081819);(85.081279,0.00012818);(86.445905,0.00013039);(87.245475,0.00013433);(87.278587,0.00013556);(90.005991,0.00309236);(90.201319,0.00012678);(90.903186,0.00013873);(90.995572,0.00244439);(91.499479,0.02915116);(91.999933,0.00212158);(92.489118,0.00056736);(92.497965,0.00457478);(92.993096,0.00259347);(93.069954,0.00264065);(94.721225,0.0001262);(95.049004,0.00013585);(95.060303,0.00113595);(96.080808,0.00664053);(97.028484,0.00329234);(97.084429,0.00012519);(97.088602,0.0004656);(98.036246,0.0113267);(98.096503,0.02496744);(98.151213,0.00009715);(98.399305,0.00018226);(98.613491,0.00014361);(99.011197,0.05087088);(99.206249,0.00014601);(99.329089,0.00010612);(99.511691,0.00578768);(100.000868,0.02047204);(100.009754,0.01093119);(100.504819,0.22012359);(100.999357,0.00386116);(101.005035,0.03079207);(101.503304,0.04260462);(101.506929,0.00092914);(101.998368,0.00208902);(102.003065,0.00134475);(102.299965,0.00011809);(102.501337,0.00140412);(102.912277,0.00015348);(105.067769,0.00013093);(106.019422,0.00023315);(107.085552,0.00030412);(107.512641,0.00324524);(108.016442,0.29568833);(108.516842,0.04478523);(109.006061,0.00017536);(109.014954,0.06148419);(109.018896,0.00275723);(109.028433,0.01951039);(109.101386,0.00015957);(109.510124,0.01702012);(109.514774,0.002737);(110.013254,0.00232461);(110.016928,0.00014057);(110.031849,0.00012402);(110.09646,0.00709149);(110.508508,0.00205814);(110.872434,0.00011945);(111.007677,0.1021221);(111.026081,0.00010327);(111.044096,0.00437028);(112.011078,0.00383676);(114.789567,0.00012536);(114.828881,0.00012649);(115.02439,0.00541516);(115.443216,0.00011466);(116.023027,0.0003405);(117.021812,0.006285);(117.522237,0.00011879);(118.020299,0.00028916);(119.001151,0.00011174);(121.501073,0.00016598);(122.096515,0.0010184);(122.771357,0.00010379);(124.015535,0.00457347);(124.112124,0.03916712);(125.02382,0.00013258);(126.031188,0.08642273);(127.034415,0.00402574);(127.039219,0.0010522);(129.152348,0.00012096);(130.506313,0.00128786);(130.8313,0.0001347);(130.98188,0.00058216);(131.504872,0.00014631);(132.930758,0.00011465);(134.349351,0.00012516);(135.391345,0.00011533);(136.112012,0.0020301);(137.011896,0.00089874);(137.119928,0.01814107);(138.935538,0.00015281);(140.623311,0.00010708);(141.054618,0.08713712);(141.837297,0.00014133);(142.058001,0.00503565);(143.763219,0.00011779);(145.57825,0.00011542);(145.949557,0.00011392);(147.070211,0.00011609);(148.176908,0.0001398);(148.98793,0.00012631);(149.39121,0.00015652);(150.127811,0.00511364);(150.187292,0.00013479);(151.998005,0.00014072);(152.143388,0.2191692);(152.303387,0.00012851);(153.018293,0.00015579);(153.146877,0.00518746);(153.401178,0.00012001);(153.959419,0.00027707);(154.026116,0.00245505);(162.89751,0.00012344);(167.180562,0.00014032);(168.139095,0.00012433);(168.521078,0.00011173);(169.04954,0.00070064);(170.153938,1.0);(171.126752,0.00012999);(171.157306,0.02751943);(173.19731,0.00013881) | |
| LC-MS/MS | LC-ESI-QFT | Negative | high | View Spectrum | (50.001035,0.00018458);(51.979665,0.00015307);(52.286017,0.0001965);(52.884791,0.00016036);(53.024945,0.00018756);(55.144667,0.00018871);(55.167273,0.00016697);(56.955919,0.00014127);(57.164152,0.00017903);(57.934668,0.00012124);(57.955265,0.00018775);(59.691636,0.00015221);(59.965925,0.0015606);(60.477854,0.00015042);(61.953328,0.00017798);(61.986873,0.00022692);(62.540467,0.00022308);(62.583632,0.0002553);(63.054638,0.0001481);(63.07683,0.00017889);(63.935669,0.00012638);(63.996365,0.00022885);(64.078914,0.00018832);(64.094656,0.00016757);(64.644692,0.00013425);(65.001935,0.00017115);(66.434823,0.00018793);(68.014887,0.00012188);(68.42195,0.00021178);(70.617165,0.00017951);(72.879557,0.00011598);(73.010089,0.00058888);(73.242235,0.00015819);(74.527696,0.00021901);(74.585768,0.00017363);(74.915849,0.00017731);(74.958536,0.00017543);(74.989392,0.10780143);(75.007135,0.00012536);(75.960794,0.0005007);(75.988955,0.00895929);(75.99281,0.00036592);(76.968675,0.00567937);(76.986185,0.00517169);(77.104987,0.00014473);(77.159158,0.00015908);(79.955802,0.00015424);(80.280458,0.00025174);(80.749384,0.00011922);(80.963868,0.00142399);(81.995782,0.00022156);(85.003613,0.00023626);(85.820123,0.00017049);(86.286455,0.00023173);(87.129579,0.00020546);(87.643593,0.00012371);(87.72464,0.00015571);(89.979552,0.00014297);(90.58497,0.00021489);(91.020769,0.06445419);(91.485953,0.00021);(92.020292,0.00448194);(92.023789,0.00019263);(92.374324,0.00019423);(92.494575,0.00015087);(93.000011,0.04850756);(93.017549,0.00123151);(93.999578,0.00297198);(94.416977,0.00014715);(94.458741,0.00018367);(94.996845,0.00052276);(96.798293,0.0001746);(97.028083,0.00036896);(98.143071,0.00013587);(100.902731,0.00018825);(101.80994,0.00016325);(105.352818,0.00016481);(106.910661,0.04664197);(109.869776,0.00018337);(109.999674,0.01513876);(110.003536,0.00019771);(111.007521,0.00030701);(111.138729,0.00016028);(112.293886,0.00019245);(115.533691,0.00017523);(116.94536,0.00021258);(118.961427,0.00022369);(119.032239,0.00024361);(119.370939,0.00020116);(123.007662,0.00017214);(123.089928,0.00021916);(124.014355,0.00015968);(124.07519,0.00016844);(124.998742,0.00331351);(125.023193,0.01177297);(125.095945,0.00026406);(126.436024,0.00022826);(128.272008,0.0002443);(129.705228,0.0001923);(130.3779,0.00017949);(131.510522,0.00017758);(132.100564,0.00024705);(133.985023,0.00082562);(136.54555,0.00026733);(137.994642,0.0176978);(138.018151,0.00050733);(138.479151,0.0001691);(138.672743,0.00021434);(138.971245,0.00017786);(139.002563,0.0317604);(139.591723,0.00013104);(139.780601,0.00012796);(139.85856,0.00014546);(145.70379,0.00012623);(147.029261,0.00021423);(148.021947,0.00017991);(148.975589,0.00241333);(149.00844,1.0);(149.041708,0.00243933);(150.007276,0.19598594);(150.598802,0.00017772);(150.987711,0.07882537);(151.005389,0.15809914);(151.012273,0.01640146);(151.998031,0.00025827);(152.004493,0.0023824);(152.01021,0.00152738);(152.967035,0.01384479);(152.98462,0.00022621);(153.006031,0.02246828);(153.018202,0.08042621);(154.026158,0.00676459);(154.946342,0.00031166);(155.531773,0.00015698);(161.675364,0.00016688);(165.039857,0.04891506);(165.092431,0.00018223);(165.836299,0.00744516);(166.014464,0.00024672);(166.039511,0.00977593);(167.019383,0.00460062);(167.036645,0.0079818);(167.044338,0.00021338);(167.143164,0.00020557);(167.83322,0.00133595);(168.011952,0.00015818);(168.029213,0.00047696);(168.835304,0.00417942);(168.855508,0.00014821);(168.947774,0.00879723);(168.998458,0.00220863);(170.38077,0.00022308);(171.7264,0.00021481) | |
| LC-MS/MS | LC-ESI-QFT | Negative | high | View Spectrum | (50.687024,0.00023312);(50.774359,0.00032302);(50.844724,0.00024339);(51.657831,0.00028611);(52.088541,0.00020456);(52.691467,0.00023576);(52.918731,0.0002701);(53.465834,0.00036829);(54.463292,0.00026445);(55.515473,0.00028358);(55.998444,0.00021045);(56.049955,0.00029748);(56.549161,0.00024019);(56.581765,0.00036826);(56.997224,0.0002052);(57.252662,0.00035655);(57.589032,0.0002819);(58.115641,0.00023069);(58.241443,0.0003083);(58.894946,0.00032739);(59.012439,0.00128037);(59.107638,0.00027931);(59.668304,0.00021247);(59.965885,0.02440101);(60.101774,0.00026562);(60.344919,0.00026258);(61.115221,0.00022587);(61.122101,0.00032665);(61.826513,0.00040562);(61.986891,0.00054416);(62.141772,0.00024807);(62.746729,0.00020694);(63.773992,0.00038542);(64.041269,0.0001971);(64.746659,0.00017244);(65.001891,0.00147463);(65.230939,0.00021877);(65.642821,0.00017897);(65.799849,0.00018458);(65.997302,0.00029535);(66.038337,0.00031772);(66.548048,0.00029451);(67.218541,0.00021655);(67.454002,0.00019602);(67.890453,0.00021594);(68.24267,0.00038355);(68.913436,0.00022832);(69.580674,0.00020519);(69.629718,0.00034034);(69.946278,0.00019471);(71.305598,0.00027892);(72.332216,0.00035647);(72.853516,0.00019858);(72.99173,0.00126572);(73.010132,0.00824384);(73.326915,0.00032668);(74.652942,0.00027904);(74.977583,0.00047712);(74.989389,0.41542049);(74.991915,0.00544733);(75.001353,0.00092023);(75.794576,0.00042505);(75.960833,0.00992746);(75.988966,0.03720623);(75.99275,0.00553676);(76.91373,0.00022566);(76.96867,0.02504479);(76.986246,0.02261851);(77.442721,0.00023977);(77.516964,0.00022573);(78.107599,0.00020349);(78.324532,0.00029956);(78.438555,0.00022313);(78.703645,0.00031225);(78.820586,0.00035764);(79.95605,0.00131907);(80.963769,0.001568);(80.9824,0.00032446);(81.01968,0.00028039);(81.547879,0.00035749);(82.004603,0.00362433);(84.061629,0.0002378);(85.456352,0.00021175);(87.439208,0.00029252);(87.829755,0.00026692);(88.900913,0.00027775);(90.078883,0.0003358);(90.113737,0.00021299);(91.020726,0.16031469);(92.020267,0.01344417);(92.023944,0.00580705);(92.816801,0.00036341);(93.000025,0.16943037);(93.003362,0.00084778);(93.017537,0.00904266);(93.999546,0.01488209);(94.003096,0.00112098);(94.979296,0.00312255);(94.996788,0.00897304);(96.637447,0.00023156);(96.725129,0.00033114);(96.750207,0.00020766);(96.958682,0.00055524);(99.402033,0.00030548);(101.613891,0.00027089);(104.37797,0.00029732);(106.60738,0.00036347);(106.910713,0.07550336);(106.923857,0.00018178);(107.508274,0.00039097);(108.020385,0.00067656);(108.38952,0.00033272);(109.220908,0.00037064);(109.812411,0.00025182);(109.999665,0.06135445);(111.002883,0.00033078);(111.007483,0.01916878);(112.235327,0.00029991);(112.503919,0.00022655);(113.789112,0.00030951);(115.038212,0.00021834);(115.409258,0.00033318);(115.820369,0.00027787);(118.772254,0.00025594);(118.828258,0.00032111);(118.961231,0.00088646);(122.376542,0.00023921);(122.905895,0.00025983);(123.007545,0.0055514);(123.253818,0.00035405);(124.99882,0.00218513);(125.023148,0.01692294);(126.683453,0.00031008);(129.033099,0.00029435);(129.373816,0.00020333);(130.546793,0.00032973);(131.57476,0.00027409);(132.377232,0.00022866);(133.00427,0.00034386);(133.751006,0.00027512);(136.972065,0.00539945);(137.971735,0.00034124);(137.994705,0.0266439);(138.206655,0.00026091);(138.566129,0.0002366);(139.002492,0.03792348);(142.048957,0.00029156);(145.560463,0.00026329);(148.975819,0.00125532);(149.008437,1.0);(149.042532,0.0011273);(149.587904,0.00030366);(150.007329,0.2061996);(150.987673,0.08187446);(151.005328,0.16423897);(151.012176,0.01800205);(151.987178,0.00401067);(152.004263,0.00125506);(152.010422,0.00060346);(152.966916,0.07126889);(152.984539,0.00149859);(153.005685,0.01073889);(153.018194,0.0306823);(153.938421,0.00384871);(153.966928,0.00080293);(154.499169,0.00027109);(155.754018,0.00024019);(161.523037,0.00027743);(164.293544,0.00031626);(164.763627,0.00024241);(165.039304,0.00029221);(167.019191,0.00337004);(168.998045,0.00028796);(169.266558,0.00030735);(170.753699,0.00026023);(170.977764,0.00087561) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,0.0087585357);(31.01838972,0.006741964);(33.03403978,0.0002524298);(55.01838972,0.000574155);(57.03403978,1.699345752);(59.04968984,0.0001914996);(80.99765427,0.0114867962);(83.01330434,0.0045221866);(85.0289544,0.0127498613);(109.0289544,0.0147527194);(113.023869,0.3763795442);(139.0395191,0.8748068913);(169.0500838,96.98943766) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,0.0011737531);(31.01838972,0.0273464132);(33.03403978,0.0004097711);(55.01838972,0.0160208277);(57.03403978,0.5524407757);(59.04968984,0.0014660582);(80.99765427,0.0211957343);(83.01330434,0.0053695808);(85.0289544,0.0076579737);(109.0289544,1.122585038);(113.023869,0.183473838);(139.0395191,9.546599547);(169.0500838,88.51426069) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,4.631661816);(31.01838972,0.6158870832);(33.03403978,0.2054861926);(55.01838972,3.162101027);(57.03403978,29.92325643);(59.04968984,0.1959091402);(80.99765427,7.991293417);(83.01330434,5.931745375);(85.0289544,7.15620686);(109.0289544,2.971421399);(113.023869,11.97113808);(139.0395191,10.05345893);(169.0500838,15.19043424) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (25.00782503,0.0072751703);(29.00273965,0.0297949403);(31.01838972,0.0001408365);(53.00273965,0.0008390589);(55.01838972,2.42147644);(57.03403978,0.0007360148);(80.99765427,0.0003256663);(83.01330434,0.0003510628);(107.0133043,0.0108144519);(111.008219,0.0892307946);(137.023869,0.5366575632);(167.0344337,96.902358) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (25.00782503,0.0291127754);(29.00273965,0.0787906311);(31.01838972,0.0163982256);(53.00273965,0.0533672728);(55.01838972,4.84814538);(57.03403978,0.0029524309);(80.99765427,0.1058405686);(83.01330434,0.0074723544);(107.0133043,0.3069539892);(111.008219,2.83828417);(137.023869,5.522481697);(167.0344337,86.1902005) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (25.00782503,1.723329231);(29.00273965,0.556094784);(31.01838972,0.4353254332);(53.00273965,2.613908633);(55.01838972,30.91757583);(57.03403978,0.4220700985);(80.99765427,6.938304636);(83.01330434,2.08337341);(107.0133043,10.82451443);(111.008219,6.675379925);(137.023869,24.32051524);(167.0344337,12.48960835) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (83.01276,11.32);(83.01276,11.32);(137.02332,43.73);(137.02332,43.73);(137.02332,43.73);(137.02332,43.73);(137.02332,43.73);(141.05462,14.77);(141.05462,14.77);(141.05462,14.77);(141.05462,14.77);(169.04954,100.0);(169.04954,100.0);(169.04954,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (55.01784,10.31);(55.01784,10.31);(57.03349,32.33);(57.03349,32.33);(83.01276,11.85);(83.01276,11.85);(85.02841,24.64);(85.02841,24.64);(109.02841,20.41);(109.02841,20.41);(109.02841,20.41);(137.02332,100.0);(137.02332,100.0);(137.02332,100.0);(137.02332,100.0);(137.02332,100.0);(169.04954,66.51);(169.04954,66.51);(169.04954,66.51) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.00219,100.0);(43.01784,50.21);(53.00219,29.08);(55.01784,83.25);(55.01784,83.25);(57.03349,89.33);(57.03349,89.33);(68.99711,82.12);(83.01276,39.51);(83.01276,39.51);(167.03389,26.8) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (167.03498,100.0);(167.03498,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (137.02442,38.22);(137.02442,38.22);(137.02442,38.22);(137.02442,38.22);(167.03498,100.0);(167.03498,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (53.00329,42.2);(55.01894,83.64);(55.01894,83.64);(83.01385,38.72);(83.01385,38.72);(107.01385,44.69);(107.01385,44.69);(123.00877,62.89);(137.02442,96.55);(137.02442,96.55);(137.02442,96.55);(137.02442,96.55);(139.04007,28.46);(139.04007,28.46);(139.04007,28.46);(167.03498,100.0);(167.03498,100.0) |
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