Chrysin 5,7-dimethyl ether
precursor
Showing entry for Chrysin 5,7-dimethyl ether
Identification
- PhytoHub ID
- PHUB000872
- Name
- Chrysin 5,7-dimethyl ether
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 282.295
- Monoisotopic Mass
- 282.089208931
- Chemical Formula
- C17H14O4
- IUPAC Name
- 5,7-dimethoxy-2-phenyl-4H-chromen-4-one
- InChI Key
- JRFZSUMZAUHNSL-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C17H14O4/c1-19-12-8-15(20-2)17-13(18)10-14(21-16(17)9-12)11-6-4-3-5-7-11/h3-10H,1-2H3
- SMILES
COC1=CC(OC)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1
- Structure
Structure for Chrysin 5,7-dimethyl ether
Calculated Properties
- Solubility (ALOGPS)
- 1.63e-02 g/l
- LogS (ALOGPS)
- -4.24
- LogP (ALOGPS)
- 3.29
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 3
- Polar Surface Area
- 44.760000000000005
- Refractivity
- 79.8976
- Polarizability
- 29.855526253217676
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.514411431675103
- pKa (strongest acidic)
- Not Available
- 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
- ["5-O-methylated flavonoids", "Alkyl aryl ethers", "Anisoles", "Benzene and substituted derivatives", "Chromones", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Pyranones and derivatives", "Vinylogous esters"]
- External Descriptor Annotations
- ["Flavones and Flavonols", "dimethoxyflavone", "flavones"]
- Substituent Names
- ["1-benzopyran", "5-methoxyflavonoid-skeleton", "7-methoxyflavonoid-skeleton", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Ether", "Flavone", "Heteroaromatic compound", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone", "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 | (78.04639902,1.60389599);(101.0385744,2.998312813);(102.046399,4.3582727);(103.0542236,6.6927239);(119.0491377,2.0691674);(128.0256639,2.591521924);(129.0334885,2.855434504);(130.0413131,3.528156889);(131.0491377,2.531127478);(136.0518764,3.962474132);(137.059701,1.738838144);(152.0467905,2.185475466);(178.0624397,4.422188943);(180.0417046,2.463948567);(181.0495292,1.590169637);(184.0518764,2.885997844);(185.059701,1.935241197);(224.0467905,1.957048366);(226.0624397,3.149878081);(228.0780889,2.07954302);(250.0624397,3.823970655);(251.0702643,2.781561525);(252.0780889,6.446056291);(253.0859135,2.499912419);(254.0937381,5.506193638);(264.0780889,2.208977069);(265.0859135,1.962231639);(266.0573538,3.225305303);(267.0651784,5.112732774);(281.0808276,1.829513878);(282.0886522,7.004127814) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (78.04639902,0.9997359315);(101.0385744,1.804079817);(102.046399,3.468741212);(103.0542236,4.216257239);(104.0620482,1.010334306);(105.0334885,0.9115875661);(105.0698728,1.126845947);(119.0491377,1.222943209);(128.0256639,1.377490936);(129.0334885,1.76654783);(130.0413131,1.412859727);(131.0491377,1.126911209);(136.0518764,1.478579791);(178.0624397,2.756426358);(180.0417046,1.237949997);(181.0495292,0.9268793021);(184.0518764,1.890128449);(185.059701,1.289405515);(224.0467905,1.128708574);(226.0624397,2.523106728);(227.0702643,1.208001633);(228.0780889,1.244078127);(250.0624397,1.678451278);(251.0702643,1.910253426);(252.0780889,3.086666277);(253.0859135,1.144333445);(254.0937381,3.05336347);(266.0573538,2.546321155);(267.0651784,3.732007622);(281.0808276,1.140367438);(282.0886522,4.506497546) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (78.04639902,0.9997359315);(101.0385744,1.804079817);(102.046399,3.468741212);(103.0542236,4.216257239);(104.0620482,1.010334306);(105.0334885,0.9115875661);(105.0698728,1.126845947);(119.0491377,1.222943209);(128.0256639,1.377490936);(129.0334885,1.76654783);(130.0413131,1.412859727);(131.0491377,1.126911209);(136.0518764,1.478579791);(178.0624397,2.756426358);(180.0417046,1.237949997);(181.0495292,0.9268793021);(184.0518764,1.890128449);(185.059701,1.289405515);(224.0467905,1.128708574);(226.0624397,2.523106728);(227.0702643,1.208001633);(228.0780889,1.244078127);(250.0624397,1.678451278);(251.0702643,1.910253426);(252.0780889,3.086666277);(253.0859135,1.144333445);(254.0937381,3.05336347);(266.0573538,2.546321155);(267.0651784,3.732007622);(281.0808276,1.140367438);(282.0886522,4.506497546) | |
| LC-MS/MS | LC-ESI-qTof | Positive | Not Available | View Spectrum | 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| |
| LC-MS/MS | Linear Ion Trap | negative | Not Available | View Spectrum | (83.055486,0.141571);(94.97075,0.105799);(96.953957,3.571212);(98.930142,0.79755);(107.059707,0.141873);(111.063681,0.210892);(113.065296,0.118955);(123.02152,0.102123);(125.082488,0.145864);(127.041217,0.110445);(141.132665,0.164493);(150.073885,0.126915);(151.087994,0.766102);(152.079209,0.172792);(153.088463,0.187437);(155.176967,0.17484);(157.094571,0.100298);(163.063276,0.123643);(165.118789,0.158631);(167.086492,0.156749);(169.113256,0.23048);(171.141059,0.227014);(175.105486,0.115567);(177.101056,0.138832);(179.10163,0.199043);(181.095697,0.521909);(183.134225,0.780482);(184.089515,0.110624);(191.137091,0.166687);(193.117958,0.4833);(195.105743,0.378944);(196.050304,0.358149);(197.139062,0.311451);(201.1462,0.264092);(205.150539,0.1524);(207.162426,0.522033);(209.132083,2.03473);(210.081055,2.771313);(211.100366,0.246096);(217.174448,0.44621);(219.180124,0.825239);(221.114865,1.354992);(222.000005,0.106056);(222.250005,0.103369);(223.106102,1.048318);(224.09712,2.025636);(225.110897,0.320774);(235.174765,0.586238);(236.163893,0.241254);(237.181604,12.37104);(238.12019,1.32287);(239.13959,1.10076);(245.258697,0.389418);(249.142356,0.561187);(251.147169,0.54065);(252.107895,0.469132);(253.171544,3.921124);(254.102848,0.287997);(260.263061,0.212888);(261.23172,0.517769);(262.283031,3.803492);(263.275744,19.938227);(264.166673,0.10839);(265.051966,0.456738);(266.107886,0.93517);(267.115794,0.128738);(277.283117,0.126735);(281.272522,0.488704) | |
| LC-MS/MS | Linear Ion Trap | positive | Not Available | View Spectrum | (181.271944,1.045919);(223.336147,2.334842);(238.346105,0.689802);(239.348204,10.99013);(240.341332,1.645265);(251.339245,4.36384);(254.362296,0.501957);(268.236257,100.0);(269.132041,1.859614);(283.25655,7.972191);(284.171545,4.825143) | |
| LC-MS/MS | Linear Ion Trap | positive | Not Available | View Spectrum | (181.331355,0.651996);(223.40397,1.46055);(238.333338,0.541745);(239.40624,8.709816);(251.412853,2.361016);(268.200124,100.0);(269.166673,4.241458);(283.270145,31.394211);(284.194482,35.50698) | |
| LC-MS/MS | Linear Ion Trap | positive | Not Available | View Spectrum | (181.266807,0.910248);(223.334833,1.838546);(238.333338,0.681258);(239.33896,9.625849);(240.166672,3.609643);(251.32899,2.81631);(268.205132,100.0);(283.250007,30.582936);(284.08334,37.685082) | |
| LC-MS/MS | Linear Ion Trap | positive | Not Available | View Spectrum | (181.272728,0.876058);(223.335779,1.654601);(238.333338,0.589506);(239.352581,9.316341);(240.250005,2.104804);(251.348092,3.000201);(268.178274,100.0);(269.083339,15.624093);(283.250007,0.57143);(284.203365,11.511045) | |
| LC-MS/MS | Linear Ion Trap | positive | Not Available | View Spectrum | (181.264452,0.827898);(223.311831,1.696958);(238.325156,0.523547);(239.308832,7.937943);(240.317245,1.692695);(251.29891,2.768017);(268.170933,100.0);(269.072526,18.648657) | |
| LC-MS/MS | Linear Ion Trap | positive | Not Available | View Spectrum | (290.100974,4.594469);(296.635548,4.521911);(297.166673,2.47512);(297.666673,0.605806);(305.101298,100.0);(306.070164,1.618357) | |
| LC-MS/MS | Linear Ion Trap | positive | Not Available | View Spectrum | (290.168016,2.663971);(296.750007,2.318494);(297.166673,2.048508);(305.162581,100.0);(306.083795,2.001823) | |
| LC-MS/MS | Linear Ion Trap | positive | Not Available | View Spectrum | (181.239628,0.534593);(223.284511,1.126628);(239.292878,4.995506);(240.293007,1.081291);(251.298037,1.854923);(268.201127,100.0);(269.086222,13.843187) | |
| LC-MS/MS | Linear Ion Trap | positive | Not Available | View Spectrum | (181.219195,0.511322);(223.268642,1.080127);(239.258681,4.866018);(240.26978,1.000601);(251.269126,1.875452);(267.333339,1.142499);(268.189404,100.0);(269.094537,11.781433) | |
| LC-MS/MS | Linear Ion Trap | positive | Not Available | View Spectrum | (181.328262,0.606289);(223.385626,1.288203);(239.38216,7.782767);(240.250005,1.562788);(251.384515,2.138943);(268.218246,100.0);(269.000006,14.210307);(270.500006,0.541067);(283.289742,30.773529);(284.157347,36.537053) | |
| LC-MS/MS | Linear Ion Trap | positive | Not Available | View Spectrum | (122.083335,0.502308);(256.083339,0.57758);(281.958429,0.825902);(283.173169,0.512912);(286.000006,0.615125);(286.250006,0.610454);(290.081025,100.0);(291.163384,1.535777);(296.500007,3.959001);(296.750007,4.105819);(297.000007,6.353869);(297.666673,1.441139);(298.156022,1.411823) | |
| LC-MS/MS | Not Available | positive | Not Available | View Spectrum | 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| |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (103.0541,3.01);(105.0343,3.51);(108.0207,9.81);(109.0266,1.84);(110.0372,1.31);(123.0065,3.27);(129.035,6.6);(136.0163,6.57);(137.0239,16.01);(138.0302,5.98);(141.0717,1.8);(153.0708,3.41);(154.0778,1.96);(155.0816,1.25);(165.0692,1.73);(166.0273,2.45);(181.0632,2.42);(210.0675,6.68);(211.0749,3.76);(212.0798,1.31);(225.0562,22.06);(238.0634,11.5);(239.0718,100.0);(267.0668,14.73);(268.0736,14.36);(283.0945,1.55) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (268.0714,2.18);(283.0949,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (238.0579,1.45);(239.065,10.84);(267.0603,2.12);(268.0665,28.5);(283.0887,100.0) | |
| LC-MS/MS | LC-ESI-QFT | Negative | medium | View Spectrum | 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| |
| LC-MS/MS | LC-ESI-QFT | Positive | medium | View Spectrum | (50.39006,0.00111664);(59.549938,0.00094536);(61.011433,0.68465057);(62.010807,0.00585327);(62.014786,0.01430988);(62.019226,0.01703077);(63.007225,0.03012237);(63.027084,0.02603989);(63.225929,0.00108267);(67.047279,0.00109728);(70.958878,0.00565179);(71.417763,0.00118337);(79.021866,0.01009874);(98.479736,0.00105106);(98.975845,0.00248191);(100.043938,0.00116313);(104.930939,0.00205712);(106.926193,0.00134102);(114.752357,0.00110012);(114.948647,0.00725044);(118.925301,0.00125163);(118.947662,0.00119776);(120.940819,0.00546116);(122.94117,0.01801012);(124.936638,0.00849693);(130.457199,0.00133977);(131.961349,0.00446);(132.95816,0.01387331);(133.948364,0.00767231);(135.024734,0.00104381);(135.92691,0.00117246);(135.949295,0.00177205);(136.957153,0.01007606);(138.952026,0.00488398);(141.399841,0.00124474);(144.959,0.00265159);(145.96698,0.00111026);(146.976562,0.03423309);(147.97493,0.0137664);(148.971939,0.54153209);(149.972626,0.01108113);(149.974792,0.01111487);(150.951416,0.01415133);(150.968048,0.02634844);(150.973022,0.01191831);(151.223557,0.00113493);(151.969986,0.00176099);(152.951538,0.05013382);(152.967789,0.01565523);(153.959412,0.02405062);(154.946945,0.02102535);(154.964813,0.00183667);(155.954956,0.01007387);(158.953735,0.0239923);(160.951721,0.00876586);(162.951263,0.02431265);(162.968887,0.00427668);(164.951477,0.02133421);(164.987122,0.00525044);(166.947128,0.00893449);(166.982468,0.07833682);(168.961578,0.00140701);(168.983047,0.04289896);(170.962448,0.01088492);(170.97818,0.01813534);(172.957626,0.00452741);(172.975815,0.00156333);(176.930954,0.00117457);(176.94133,0.00146417);(177.89183,0.00109451);(177.938263,0.02330339);(178.128189,0.0012281);(178.978531,0.0020842);(179.954178,0.00649137);(180.961761,0.02596459);(182.962402,0.02266657);(183.966354,0.00139981);(184.957916,0.0091131);(185.94931,0.00428835);(185.961441,0.00554251);(188.966919,0.00149014);(190.966492,0.06294877);(191.964386,0.0299466);(192.961792,1.0);(193.964355,0.05422224);(194.962799,0.10836509);(195.949783,0.01113429);(195.958755,0.00316776);(195.966705,0.00150176);(196.95755,0.04905857);(197.958664,0.001594);(198.954865,0.00916689);(199.957092,0.0012535);(205.969574,0.0015638);(205.987961,0.00731404);(206.977844,0.0141447);(208.976913,0.02983654);(209.964371,0.00849649);(209.975723,0.01885529);(210.972321,0.45141722);(211.974808,0.02680005);(212.934006,0.03845757);(212.972885,0.14031441);(213.975815,0.00473133);(214.930283,0.00223529);(214.968063,0.06168919);(215.969879,0.00478957);(216.788956,0.00573265);(216.798279,0.00520298);(216.808197,0.0012356);(216.964828,0.01095231);(218.965118,0.00196813);(222.898773,0.01477752);(223.980377,0.00242141);(228.928238,0.00193233);(229.896317,0.01046017);(230.944534,0.01576605);(233.892197,0.00143061);(233.988266,0.00155434);(234.899536,0.0017051);(240.909302,0.01700176);(242.909393,0.00184104);(246.898697,0.00160433);(246.939087,0.00251558);(247.906845,0.00530146);(264.90918,0.02118558);(265.990601,0.002087);(274.006653,0.00120963);(276.909302,0.00173694);(281.911957,0.00461717);(282.278229,0.00154477);(282.920044,0.015506) | |
| LC-MS/MS | LC-ESI-QFT | Negative | high | View Spectrum | 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| |
| LC-MS/MS | LC-ESI-QFT | Negative | high | View Spectrum | (50.005323,0.00023705);(52.377396,0.00025624);(52.709992,0.00020167);(53.118929,0.0001923);(53.220746,0.00019657);(53.277959,0.00020464);(53.701723,0.00018646);(55.017521,0.00018813);(55.136625,0.00023211);(55.247721,0.00022388);(55.545512,0.00028569);(55.65711,0.00020034);(55.865442,0.00026679);(55.986154,0.00021752);(56.008795,0.00021712);(56.267917,0.00031186);(57.033202,0.01589179);(57.324984,0.00025024);(57.774382,0.00026985);(57.974301,0.01778625);(58.020695,0.00021994);(58.160953,0.00020206);(58.17402,0.0003356);(58.389956,0.00018109);(58.874947,0.00019215);(59.004022,0.00110893);(59.012465,1.0);(59.02117,0.00109614);(59.155808,0.00019994);(59.235789,0.00018226);(59.990446,0.00021989);(60.015801,0.02141743);(60.506573,0.00021206);(60.973979,0.00358735);(61.016735,0.00116675);(61.986972,0.17621118);(62.268937,0.00026093);(62.474115,0.00019112);(62.69558,0.00022503);(62.919248,0.0002056);(62.962773,0.00044905);(63.02264,0.00447757);(63.961054,0.73834155);(63.970449,0.00111571);(64.392029,0.00030608);(64.960451,0.00221463);(65.001898,0.22639602);(65.624899,0.00027462);(65.956865,0.03404207);(65.96531,0.00024486);(66.00529,0.00491241);(66.375978,0.00019552);(66.749165,0.00023006);(67.017555,0.00084809);(67.389314,0.00022207);(67.61214,0.00019569);(67.861796,0.00025239);(67.942807,0.00019172);(68.01278,0.00058899);(68.994621,0.00081443);(68.996814,0.0104354);(69.008066,0.00021838);(69.033197,0.00432937);(70.395951,0.00021323);(70.648691,0.00021204);(70.862122,0.00020885);(71.012479,0.01012482);(71.048826,0.00646544);(71.290761,0.00032059);(72.007728,0.00051962);(72.945749,0.00019824);(72.991743,0.03646111);(73.028121,0.00381634);(73.462718,0.00026639);(73.685923,0.00024165);(73.872489,0.00029775);(74.937262,0.00024032);(74.95254,0.00182136);(74.989499,0.00077052);(75.007422,0.00042155);(75.338705,0.00022444);(75.865852,0.00026708);(76.968818,0.00022202);(78.87035,0.00023007);(78.917473,0.00699101);(78.957702,0.00382771);(78.984553,0.57416051);(78.997681,0.00021366);(79.955996,0.15230765);(79.983871,0.00126584);(79.987949,0.00168243);(80.025538,0.00021987);(80.915445,0.00696771);(80.963839,0.01501091);(80.980356,0.02603592);(81.03321,0.01454527);(81.951768,0.00316322);(82.42877,0.00031012);(82.622013,0.00017632);(83.012489,0.01556299);(83.04888,0.01495179);(83.183754,0.00018533);(83.587775,0.00024751);(83.654726,0.00022472);(84.937286,0.00028456);(85.028119,0.00275953);(85.064472,0.00118927);(85.654987,0.00021755);(85.928605,0.00372897);(86.601339,0.00032655);(87.007662,0.00023741);(87.043793,0.00051153);(87.05769,0.00023762);(87.923948,0.12499552);(88.115681,0.0002393);(88.9243,0.00060481);(88.931853,0.00086025);(88.968204,0.00422626);(89.023001,0.00284105);(89.861331,0.00023487);(89.924333,0.00345678);(90.011977,0.0002208);(90.872184,0.00022437);(90.932199,0.00292322);(90.947473,0.00136229);(91.017589,0.00243295);(91.91979,0.0013435);(92.927606,0.00071952);(92.999987,0.00087293);(93.033212,0.0206473);(93.577952,0.00019625);(93.971683,0.01775308);(94.979487,0.6702202);(95.012476,0.00517397);(95.048906,0.0044391);(95.747311,0.00022838);(95.933185,0.00039275);(95.950936,0.00425162);(95.978966,0.00137941);(95.982851,0.00371617);(96.301816,0.00019904);(96.632001,0.0003583);(96.958721,0.0195851);(96.975297,0.02738466);(96.983738,0.00047587);(96.991785,0.00038374);(97.028132,0.00122094);(97.064519,0.00329657);(97.929904,0.00190762);(98.336465,0.00017906);(99.007423,0.00133812);(99.080244,0.00090675);(99.672456,0.00029226);(99.924482,0.11527344);(100.924612,0.00950181);(100.932281,0.00719429);(101.004379,0.00815949);(101.059596,0.00053358);(101.455098,0.00020801);(101.923474,0.01458417);(101.926584,0.00021086);(102.922031,0.00168946);(102.931464,0.00142596);(102.935116,0.00052581);(102.947485,0.0211131);(103.901103,0.00093524);(103.918909,0.24658185);(103.955399,0.0007923);(104.180213,0.00019245);(104.908973,0.00302113);(104.919479,0.00207729);(104.926717,0.07452881);(105.033442,0.00037574);(105.502359,0.00034072);(105.934522,0.02763955);(106.922422,0.00347571);(106.927165,0.00089796);(106.942425,0.01884631);(107.012584,0.01605368);(107.048991,0.00093576);(107.555943,0.00019563);(108.015618,0.00026697);(108.020392,0.01678426);(108.495568,0.00019235);(108.922493,0.00018921);(108.937882,0.00033905);(108.948194,0.00085677);(108.991727,0.00163617);(109.024286,0.00018001);(109.028222,0.00238104);(109.064566,0.0010419);(109.290116,0.0002085);(109.375376,0.00020079);(109.633634,0.00020952);(109.941008,0.00028484);(109.999645,0.01430487);(110.95668,0.00322782);(111.007451,0.00197839);(111.043862,0.00032668);(111.080303,0.00060704);(113.925027,0.00067042);(114.152487,0.00030978);(114.932783,0.00044014);(114.94786,0.00584898);(114.983838,0.00215743);(115.075093,0.00024077);(115.919446,0.07733944);(115.942746,0.00080341);(116.025304,0.00026399);(116.67486,0.00019241);(116.919685,0.00515777);(116.927248,0.04899219);(116.943827,0.00079436);(116.963286,0.00193044);(117.033274,0.04206091);(117.917634,0.00047539);(117.927432,0.00152571);(117.970988,0.000671);(118.036591,0.00095608);(118.979364,0.00041484);(119.012584,0.00514526);(119.048958,0.00340555);(119.687882,0.00019985);(119.89612,0.00782425);(120.904028,0.00067005);(121.028279,0.01013112);(121.064717,0.00101879);(121.487528,0.00024455);(121.769267,0.00031828);(121.911736,0.00042852);(121.94996,0.00216765);(121.990521,0.00024353);(123.007517,0.00619012);(123.04393,0.00097033);(123.080444,0.00046557);(123.248349,0.00019862);(123.945185,0.07905);(124.015489,0.00039185);(124.724988,0.00022316);(125.023219,0.00438591);(125.961392,0.00022287);(127.79044,0.00022804);(127.797251,0.0008607);(128.947184,0.00021705);(128.963338,0.0032248);(129.922024,0.00103721);(129.958063,0.00018379);(130.041208,0.00131241);(130.616064,0.0002253);(130.9232,0.00126242);(130.94245,0.032826);(130.959662,0.00303174);(130.978651,0.00022908);(131.049155,0.00061376);(131.937359,0.00018455);(132.02053,0.00192869);(132.05691,0.00072822);(132.939037,0.00138882);(132.958166,0.00045594);(133.028257,0.04174335);(133.064843,0.00122845);(133.78446,0.00033344);(133.94357,0.01549035);(134.031365,0.00056606);(134.072873,0.00021199);(134.919682,0.00092755);(135.007574,0.00430743);(135.043999,0.00159201);(136.015533,0.00181185);(136.89898,0.01159698);(136.98683,0.22979393);(137.02334,0.00073829);(137.328555,0.00032749);(137.703014,0.00021628);(137.906713,0.00106391);(137.990115,0.01157317);(139.002446,0.00551113);(141.033604,0.00076008);(142.522316,0.00032323);(142.943013,0.00251105);(143.049089,0.00357549);(143.157283,0.00020737);(143.950862,0.00260426);(143.974222,0.00048435);(144.267124,0.00023794);(144.509458,0.00026192);(144.958234,0.01285522);(145.028331,0.00527007);(145.567288,0.00021485);(146.882631,0.00324932);(146.937458,0.00459658);(146.974009,0.00053368);(147.044134,0.00042081);(147.07964,0.0001957);(147.945325,0.0183909);(148.015544,0.00260314);(148.051903,0.02192109);(148.167685,0.00022057);(148.940923,0.00021511);(148.953237,0.00456088);(149.008462,0.02864766);(149.023294,0.01210308);(149.059913,0.00311554);(149.90694,0.00486007);(149.942392,0.00259027);(149.99484,0.01145599);(150.008141,0.00038647);(150.914588,0.01640433);(151.002692,0.01119819);(151.508089,0.00022869);(152.893934,0.02529686);(153.005621,0.00324937);(153.620828,0.00029183);(155.049203,0.0033526);(156.056991,0.01031611);(156.893962,0.0002884);(156.958716,0.00043239);(158.036243,0.01164687);(158.622979,0.00024186);(158.891849,0.00017518);(158.937895,0.01326753);(158.973993,0.00783844);(159.044382,0.00655039);(159.893005,0.00058328);(159.938592,0.00017253);(160.518485,0.00021489);(160.891848,0.00060269);(161.023469,0.00060418);(161.059907,0.00024351);(161.870174,0.00062699);(161.884658,0.00021549);(161.892966,0.00022976);(161.961597,0.00202918);(162.054873,0.00040063);(162.877713,0.00346147);(162.892466,0.00610094);(163.002658,0.01011849);(163.039126,0.00027697);(163.922523,0.00022372);(164.010472,0.02308325);(164.034347,0.0107197);(164.89455,0.00198682);(164.914406,0.00029565);(164.930254,0.01770143);(164.966683,0.00018033);(164.9819,0.00145724);(165.901963,0.0008319);(165.955982,0.0070661);(165.989859,0.01597598);(166.909647,0.04911563);(166.938167,0.00023085);(166.997627,0.00254415);(167.049268,0.00108613);(167.903772,0.00037184);(167.917533,0.01542107);(168.889072,0.00622029);(169.776043,0.000211);(169.896823,0.00288661);(170.170057,0.00018705);(170.86018,0.00082792);(171.044374,0.00412434);(172.052221,0.00074552);(172.311401,0.00020459);(172.953301,0.00250434);(173.02369,0.00053694);(173.16707,0.00023308);(174.294352,0.00024616);(174.87802,0.00030472);(174.913946,0.0002757);(174.933018,0.00261455);(175.039312,0.00086825);(175.075153,0.0002827);(175.849163,0.00304978);(175.885593,0.00019218);(176.387336,0.00033064);(176.85701,0.00177038);(176.893906,0.00034983);(176.908694,0.00024821);(177.814745,0.00021348);(177.864747,0.00911794);(178.049997,0.52185878);(178.872619,0.01270229);(179.053316,0.04900185);(179.881722,0.00117006);(180.055044,0.00064906);(181.896716,0.00202522);(182.036685,0.00065866);(182.940751,0.0010425);(183.011317,0.02222244);(183.0442,0.03238145);(183.876196,0.00046328);(183.912374,0.00734063);(184.05231,0.01853567);(184.521623,0.00021631);(184.9203,0.00128683);(185.023572,0.0156975);(185.891882,0.01239409);(186.031431,0.03735046);(187.039101,0.00286911);(189.05495,0.0010019);(189.127891,0.00022629);(189.252378,0.00026082);(189.915543,0.00020408);(190.997803,0.00206236);(191.86459,0.00224238);(192.065825,0.02148303);(192.988866,0.00035159);(193.859805,0.0321108);(193.880468,0.00049898);(193.896338,0.00112085);(194.86791,0.00152579);(195.044385,0.01188935);(195.847954,0.00038963);(195.875569,0.0237448);(195.957477,0.00022223);(196.190433,0.00019505);(199.039436,0.01515657);(199.850871,0.00066966);(199.987887,0.00021707);(200.04722,0.03155049);(201.018811,0.00028396);(201.050574,0.00075722);(201.866408,0.00023942);(203.532136,0.00030173);(203.972346,0.00101124);(204.64553,0.00024386);(205.122637,0.00040002);(205.159071,0.00485758);(206.081953,0.00061718);(207.912809,0.00070571);(208.976509,0.000222);(209.251198,0.00024651);(209.854877,0.00106586);(210.031888,0.00039935);(210.228824,0.00020959);(210.34038,0.00029507);(210.862861,0.00090951);(210.882935,0.00019734);(210.916669,0.0003001);(211.039328,0.03757149);(211.870575,0.00080436);(212.0474,0.04864082);(212.87848,0.01545456);(213.018575,0.00144651);(213.050845,0.00240109);(214.026417,0.00376422);(215.845606,0.00029971);(216.041774,0.00055904);(216.328373,0.00024917);(220.097653,0.00030312);(220.430704,0.00019153);(220.4456,0.00030612);(220.459051,0.00018593);(220.483608,0.00022167);(220.499673,0.00045608);(220.514215,0.00076475);(220.528284,0.00066597);(220.547889,0.00074438);(220.564734,0.00059208);(220.575575,0.00057577);(220.583969,0.00099467);(220.599004,0.00085686);(220.613708,0.00115589);(220.615704,0.00114782);(220.625282,0.00156932);(220.644432,0.00027429);(223.039591,0.0011607);(227.034379,0.05228976);(228.041951,0.01984066);(231.174898,0.0317246);(232.178468,0.00193647);(236.87842,0.00055378);(237.555013,0.00029917);(239.034728,0.0118584);(240.041871,0.0013908);(243.545461,0.00018917);(247.169959,0.04107876);(248.173347,0.00411784);(253.010198,0.00023998);(255.029661,0.02196446);(256.036809,0.00613664);(259.573778,0.00020337);(261.222565,0.00108511);(261.291156,0.0002166);(263.357683,0.00021387);(264.984607,0.00241529);(266.963811,0.00361893);(267.029771,0.00222924);(268.037772,0.00187258);(268.943209,0.00227821);(269.632924,0.00020633);(270.809076,0.00020666);(277.322676,0.00018197);(279.90097,0.00019902);(281.274018,0.00033082);(282.995628,0.00041547);(283.02471,0.03871395);(284.032464,0.10088281);(285.036614,0.01512553);(286.038029,0.0001861) | |
| LC-MS/MS | LC-ESI-QFT | Positive | high | View Spectrum | (50.509815,0.02819105);(61.011452,0.89709923);(62.86869,0.02660673);(63.00721,0.03391914);(67.364784,0.02892704);(72.607864,0.03339903);(72.672935,0.032095);(74.206833,0.03169989);(91.755287,0.02973978);(96.770874,0.02908764);(122.941368,0.03008344);(124.500328,0.03221696);(125.057167,0.02735794);(132.958267,0.06615125);(144.739044,0.03115763);(146.976181,0.04223762);(148.97197,1.0);(150.967926,0.05529676);(152.951553,0.05760153);(153.959305,0.12066001);(154.947144,0.0411594);(166.982635,0.12659292);(177.938248,0.0500714);(192.961716,0.32906104);(199.853943,0.03163511);(210.972,0.07237603);(216.794067,0.1817191);(240.909943,0.03450097) | |
| LC-MS/MS | LC-ESI-QFT | Positive | high | View Spectrum | (50.925343,0.45966841);(60.85947,0.53079512);(65.993103,0.47659627);(134.397644,0.48116838);(203.781128,0.54432142);(220.678024,1.0) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (238.058,0.015);(239.065,0.108);(267.06,0.021);(268.066,0.285);(283.089,1.0) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | high | View Spectrum | (103.054,0.03);(105.034,0.035);(108.021,0.098);(109.027,0.018);(110.037,0.013);(123.006,0.033);(129.035,0.066);(136.016,0.066);(137.024,0.16);(138.03,0.06);(141.072,0.018);(153.071,0.034);(154.078,0.02);(155.082,0.013);(165.069,0.017);(166.027,0.024);(181.063,0.024);(210.068,0.067);(211.075,0.038);(212.08,0.013);(225.056,0.221);(238.063,0.115);(239.072,1.0);(267.067,0.147);(268.074,0.144);(283.094,0.016) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,0.0004468905);(51.0234751,0.0899541196);(53.03912516,0.0482292014);(57.03403978,0.0871862919);(77.03912516,0.0001281634);(81.03403978,0.0003246901);(103.0547752,0.2027626498);(113.0602545,0.0005626959);(123.0446045,0.0010664855);(125.023869,0.0006341229);(125.0602545,0.0001741249);(129.0340398,0.0215963895);(139.0395191,0.0005055938);(147.0446045,0.0000927701);(151.0395191,0.0052256481);(155.0708192,0.0084021517);(181.0500838,0.691803138);(197.0602545,0.0048789428);(201.0551691,0.0001278901);(207.0657338,0.0001169313);(209.0602545,0.0001845821);(223.0759046,0.0105029957);(225.0551691,0.0010160729);(227.0708192,0.2779422874);(231.0657338,0.0352876544);(233.0813839,0.0223860903);(237.0551691,0.0548497633);(253.0864693,2.681726251);(255.0657338,0.0311873452);(257.0813839,0.1247565211);(283.097034,95.59594155) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (51.0234751,1.427631081);(53.03912516,0.5107499656);(57.03403978,0.1608660276);(75.0234751,0.001247558);(77.03912516,0.0027310591);(81.03403978,0.0041904761);(103.0183897,0.001033967);(103.0547752,0.4461416396);(113.0602545,0.0014963328);(123.0446045,0.0044599638);(125.023869,0.0013637752);(129.0340398,0.3676201976);(139.0395191,0.0081566302);(151.0395191,0.0152818851);(155.0708192,0.0215010847);(173.0602545,0.0019006276);(181.0500838,1.23622799);(197.0602545,0.0120116963);(201.0551691,0.0012640546);(207.0657338,0.0016515116);(209.0602545,0.0017106721);(223.0759046,0.0429215415);(225.0551691,0.0273124699);(227.0708192,0.3607857774);(231.0657338,0.5232506087);(233.0813839,0.1532403225);(237.0551691,0.1228616);(253.0864693,2.911663736);(255.0657338,0.4191341538);(257.0813839,1.190213091);(283.097034,90.0193785) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,0.3888437145);(51.0234751,7.866067977);(53.03912516,3.550348535);(57.03403978,3.111005451);(75.0234751,0.5144284924);(77.03912516,1.320050811);(81.03403978,2.66058071);(99.04460446,0.3602893428);(103.0547752,10.79384321);(105.0340398,0.6551563887);(113.0602545,2.327432687);(123.0446045,2.392479719);(125.023869,2.108572857);(129.0340398,4.756875049);(139.0395191,2.141843927);(151.0395191,5.869160548);(155.0708192,0.9287360972);(181.0500838,6.965505327);(197.0602545,4.845810489);(201.0551691,0.3823249942);(209.0602545,0.7273736221);(223.0759046,2.317052673);(225.0551691,0.7120860566);(227.0708192,4.934594004);(231.0657338,0.4133567691);(233.0813839,0.3496368302);(237.0551691,7.009525934);(253.0864693,12.69859319);(255.0657338,0.3557744382);(257.0813839,1.936823562);(283.097034,4.605826599) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (25.00782503,0.0001397059);(29.00273965,0.0181339718);(41.00273965,0.0000646859);(49.00782503,0.0026758858);(51.0234751,0.0108441128);(55.01838972,0.0466771547);(75.0234751,0.0001070248);(79.01838972,0.0000970137);(97.0289544,0.0001559997);(101.0391252,0.2701196182);(111.0446045,0.0004483242);(121.0289544,0.0056445402);(123.0446045,0.0002437241);(127.0183897,0.0208815048);(129.0340398,0.0002532515);(137.023869,0.0000189942);(149.023869,0.0051504588);(153.0551691,0.1995003095);(179.0344337,0.6394494639);(195.0446045,0.0002168206);(199.0395191,0.0001480838);(221.0602545,0.0389260703);(225.0551691,0.0062477962);(229.0500838,0.0258631554);(231.0657338,0.0105575709);(235.0395191,0.0877484342);(239.0344337,0.000430829);(251.0708192,2.047227611);(253.0500838,0.0126941285);(255.0657338,0.1740955337);(281.0813839,96.37523822) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (25.00782503,0.0047473751);(29.00273965,0.0679860795);(49.00782503,0.052318738);(51.0234751,0.1689052503);(55.01838972,0.8015375407);(79.01838972,0.0051789101);(97.0289544,0.0884728084);(101.0391252,0.7067952004);(111.0446045,0.0216683553);(121.0289544,0.040817246);(123.008219,0.0060127436);(123.0446045,0.0043501041);(127.0183897,0.6335695851);(129.0340398,0.0025728027);(137.023869,0.0095910342);(145.0289544,0.0032939225);(149.023869,0.042057139);(153.0551691,1.565821363);(179.0344337,1.632949312);(195.0446045,0.0604945125);(199.0395191,0.0032256608);(221.0602545,0.474659042);(225.0551691,0.8943690544);(229.0500838,0.0638591651);(231.0657338,0.0165609964);(235.0395191,1.030160779);(239.0344337,0.0166713688);(251.0708192,6.720879309);(253.0500838,0.1979650635);(255.0657338,0.4416859651);(281.0813839,84.22082357) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (25.00782503,0.2485495478);(49.00782503,0.4889819996);(51.0234751,0.8581124756);(55.01838972,4.388159767);(75.0234751,0.5146893673);(79.01838972,2.76520336);(97.0289544,1.54775103);(101.0391252,15.33986952);(103.0183897,0.3929732025);(111.0446045,1.799767153);(121.0289544,3.709537599);(123.008219,1.866771666);(127.0183897,2.610460171);(137.023869,0.9495154238);(149.023869,3.588865643);(153.0551691,2.983205448);(173.023869,0.3190513026);(179.0344337,4.730487625);(195.0446045,5.086043429);(199.0395191,0.8309258162);(207.0446045,0.5408717569);(221.0602545,4.207659789);(225.0551691,7.925776747);(229.0500838,0.7049414414);(231.0657338,0.2883557507);(235.0395191,10.12857277);(239.0344337,0.7229210758);(251.0708192,12.8960438);(253.0500838,0.5007701199);(255.0657338,0.9808660988);(281.0813839,6.084299098) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (266.05845,5.0);(281.08192,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (179.03497,10.0);(238.06353,69.0);(266.05845,55.0);(281.08192,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (283.09648,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (240.07809,1.0);(268.07301,11.0);(283.09648,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (77.03857,5.0);(91.05422,8.0);(103.05422,14.0);(137.02332,10.0);(150.03114,16.0);(151.03897,22.0);(239.07027,85.0);(240.07809,100.0);(267.06518,47.0);(268.07301,35.0);(283.09648,15.0) |
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