Sinensetin
precursor
Showing entry for Sinensetin
Identification
- PhytoHub ID
- PHUB000906
- Name
- Sinensetin
- Systematic Name
- Not Available
- Synonyms
- 5,6,7,3',4'-Pentamethoxyflavone
- CAS Number
- Not Available
- Average Mass
- 372.373
- Monoisotopic Mass
- 372.120902984
- Chemical Formula
- C20H20O7
- IUPAC Name
- 2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-4H-chromen-4-one
- InChI Key
- LKMNXYDUQXAUCZ-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(27-14)10-17(24-3)19(25-4)20(18)26-5/h6-10H,1-5H3
- SMILES
COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C=C2O1
- Structure
Structure for Sinensetin
Calculated Properties
- Solubility (ALOGPS)
- 8.48e-03 g/l
- LogS (ALOGPS)
- -4.64
- LogP (ALOGPS)
- 2.98
- Hydrogen Acceptors
- 7
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 6
- Polar Surface Area
- 72.45000000000002
- Refractivity
- 99.28719999999998
- Polarizability
- 38.95804631875231
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.1999661548486955
- 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
- Yes
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
- ["3'-O-methylated flavonoids", "4'-O-methylated flavonoids", "5-O-methylated flavonoids", "6-O-methylated flavonoids", "Alkyl aryl ethers", "Anisoles", "Chromones", "Dimethoxybenzenes", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Pyranones and derivatives", "Vinylogous esters"]
- External Descriptor Annotations
- ["Flavones and Flavonols", "flavones", "pentamethoxyflavone"]
- Substituent Names
- ["1-benzopyran", "3p-methoxyflavonoid-skeleton", "4p-methoxyflavonoid-skeleton", "5-methoxyflavonoid-skeleton", "6-methoxyflavonoid-skeleton", "7-methoxyflavonoid-skeleton", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Dimethoxybenzene", "Ether", "Flavone", "Heteroaromatic compound", "Hydrocarbon derivative", "Methoxybenzene", "Monocyclic benzene moiety", "O-dimethoxybenzene", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol ether", "Phenoxy compound", "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 | (161.059701,0.7121223486);(162.0675256,1.614307881);(163.0753502,1.296702804);(165.0546151,0.8725339149);(166.0624397,0.980554356);(168.0780889,0.7297211063);(188.0467905,1.036045689);(190.0624397,1.205836595);(191.0702643,0.8743455265);(194.0573538,2.801567536);(195.0651784,1.477553889);(208.073003,1.623289373);(211.0600925,1.208618376);(284.0679171,0.9547439045);(286.0835663,2.438296448);(287.0913909,1.358765746);(288.0992155,1.204257965);(316.0941296,0.8977203759);(328.0941296,1.444842772);(329.1019542,2.325347424);(340.0941296,2.871631251);(341.1019542,3.154016186);(342.1097788,4.985969204);(343.1131794,1.085117632);(343.1176034,1.886297711);(344.125428,3.144136252);(356.0890437,2.820134982);(357.0968683,8.972043816);(358.1002683,1.954641603);(371.1125175,0.7683659928);(372.1203421,2.357289894) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (161.059701,0.7121223486);(162.0675256,1.614307881);(163.0753502,1.296702804);(165.0546151,0.8725339149);(166.0624397,0.980554356);(168.0780889,0.7297211063);(188.0467905,1.036045689);(190.0624397,1.205836595);(191.0702643,0.8743455265);(194.0573538,2.801567536);(195.0651784,1.477553889);(208.073003,1.623289373);(211.0600925,1.208618376);(284.0679171,0.9547439045);(286.0835663,2.438296448);(287.0913909,1.358765746);(288.0992155,1.204257965);(316.0941296,0.8977203759);(328.0941296,1.444842772);(329.1019542,2.325347424);(340.0941296,2.871631251);(341.1019542,3.154016186);(342.1097788,4.985969204);(343.1131794,1.085117632);(343.1176034,1.886297711);(344.125428,3.144136252);(356.0890437,2.820134982);(357.0968683,8.972043816);(358.1002683,1.954641603);(371.1125175,0.7683659928);(372.1203421,2.357289894) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (161.059701,0.7121223486);(162.0675256,1.614307881);(163.0753502,1.296702804);(165.0546151,0.8725339149);(166.0624397,0.980554356);(168.0780889,0.7297211063);(188.0467905,1.036045689);(190.0624397,1.205836595);(191.0702643,0.8743455265);(194.0573538,2.801567536);(195.0651784,1.477553889);(208.073003,1.623289373);(211.0600925,1.208618376);(284.0679171,0.9547439045);(286.0835663,2.438296448);(287.0913909,1.358765746);(288.0992155,1.204257965);(316.0941296,0.8977203759);(328.0941296,1.444842772);(329.1019542,2.325347424);(340.0941296,2.871631251);(341.1019542,3.154016186);(342.1097788,4.985969204);(343.1131794,1.085117632);(343.1176034,1.886297711);(344.125428,3.144136252);(356.0890437,2.820134982);(357.0968683,8.972043816);(358.1002683,1.954641603);(371.1125175,0.7683659928);(372.1203421,2.357289894) | |
| LC-MS/MS | Linear Ion Trap | negative | Not Available | View Spectrum | (117.250001,0.306112);(125.000001,0.304819);(128.783912,0.591043);(130.945876,0.366146);(140.961128,0.361688);(143.162462,0.555884);(148.938435,0.451513);(151.106473,0.467259);(153.127689,0.283109);(155.000002,0.604949);(156.786962,0.343908);(164.250002,0.401153);(165.083336,0.616587);(171.000002,0.543086);(172.000002,0.600657);(183.175726,0.540876);(186.583336,0.683934);(187.35725,0.331139);(189.083336,0.85483);(195.318221,0.346865);(196.11269,0.761449);(197.16667,0.499988);(198.91667,0.28594);(199.02979,0.319015);(200.000003,0.483781);(201.374806,0.250573);(202.91667,0.506711);(209.250004,0.815359);(209.750004,0.277834);(211.250004,0.512166);(213.376455,0.238546);(216.865876,0.32296);(221.083337,0.469497);(226.000004,0.300759);(226.250004,0.286136);(227.000004,0.46056);(227.333337,0.92996);(228.30243,1.310409);(229.53201,0.459561);(231.833338,0.365754);(234.000004,0.22512);(235.250004,0.284347);(236.166671,0.341021);(238.083338,0.325788);(239.037748,0.702442);(239.916671,0.39723);(240.179639,2.250864);(240.833338,0.290573);(241.250005,0.431788);(242.188049,0.249981);(243.000005,0.544558);(243.333338,0.842778);(244.250005,0.777601);(247.212652,0.431375);(249.500005,0.59768);(250.166671,1.050008);(251.666671,0.588802);(252.272521,0.978193);(254.000005,0.239439);(254.250005,0.307427);(255.261444,2.219355);(256.166672,0.586112);(256.500005,0.304118);(256.916672,0.38084);(257.250005,1.114332);(257.500005,0.375957);(258.115676,0.489389);(265.185303,0.766693);(267.083339,0.296136);(268.083339,0.647458);(269.265907,0.788607);(270.964954,0.664713);(271.166672,0.402149);(273.052986,0.444028);(273.250005,0.412926);(274.121695,0.247523);(279.274313,0.602418);(281.030311,1.657966);(281.979804,0.610732);(283.083339,0.803236);(283.273227,1.597932);(284.250006,0.274395);(285.166672,0.402556);(287.000006,0.715817);(287.250006,0.353457);(288.750006,0.535454);(289.166673,0.199855);(290.083339,0.517252);(291.333339,0.717753);(293.250006,0.647355);(294.309723,1.196682);(295.000006,0.720959);(295.250006,0.489873);(295.750006,0.274159);(296.250006,0.749311);(297.000006,0.697377);(297.266531,0.982821);(297.500006,0.24426);(298.756344,0.826844);(299.169222,2.322655);(299.86437,0.3939);(300.916673,0.309977);(301.33334,0.379144);(303.439349,0.341234);(305.250006,0.595992);(307.286757,0.597997);(308.332042,3.937237);(308.916673,0.67429);(309.166673,2.521444);(309.500007,0.861593);(310.297648,0.310515);(310.666673,0.86616);(311.284811,5.708208);(312.296979,10.050441);(313.249406,1.102101);(315.250007,0.271846);(319.250007,0.59832);(323.08334,0.680045);(323.373985,1.327654);(324.250007,1.473953);(324.58334,2.328697);(324.916674,1.078321);(325.250007,0.544683);(325.500007,0.421733);(326.054626,3.091707);(326.416674,1.935964);(326.666674,2.436995);(327.08334,6.973736);(327.33334,5.591953);(327.750007,0.32121);(328.225374,1.206467);(329.128267,0.317713);(329.33334,0.382524);(332.297245,0.387848);(334.267074,0.62817);(334.500007,0.318342);(335.333341,0.519417);(336.118842,0.286822);(337.916674,0.971303);(338.166674,1.009213);(339.083341,1.49476);(339.333341,1.163432);(339.916674,0.748989);(340.250007,1.160432);(340.500007,0.540297);(340.916674,0.575646);(341.250007,1.670426);(341.833341,0.546163);(342.083341,0.531791);(342.333341,0.986841);(343.070693,1.375706);(343.416674,0.333393);(348.166674,0.999278);(348.333341,1.049969);(348.583341,0.487721);(348.833341,0.412318);(349.291664,0.353437);(350.166674,0.320655);(351.258356,0.663596);(352.416674,0.809997);(353.193983,6.042695);(353.666675,0.210645);(354.166675,0.948659);(354.790886,0.779154);(355.137566,3.332413);(355.750008,0.761759);(356.073932,3.717821);(357.166675,0.42612) | |
| LC-MS/MS | Linear Ion Trap | positive | Not Available | View Spectrum | (284.022699,1.255505);(312.750007,99.781493);(313.416673,55.06433);(316.08334,0.533981);(316.33334,0.513189);(327.58334,1.03679);(328.166674,0.728324);(329.7191,61.346229);(339.583341,4.522862);(340.686727,56.293466);(341.500007,15.091763);(342.583341,7.187212);(343.537762,74.503434);(344.500008,11.245328);(357.500008,57.29405);(358.166675,100.0);(359.192683,24.038819);(373.416675,1.882063);(374.283539,42.256484) | |
| LC-MS/MS | Linear Ion Trap | positive | Not Available | View Spectrum | (283.4617,1.788943);(310.500007,0.661783);(311.500007,3.368177);(312.437399,99.811214);(313.416673,15.428174);(327.396063,1.099941);(328.416674,0.618565);(329.353861,64.505405);(330.416674,4.114301);(339.333341,4.389156);(340.343543,54.582651);(341.416674,8.527119);(342.394173,6.037303);(343.300624,64.373535);(344.317714,4.52378);(357.370471,39.8106);(358.232639,100.0);(359.155756,11.283364);(374.226565,4.748432) | |
| LC-MS/MS | LC-ESI-QFT | Negative | medium | View Spectrum | (57.033182,0.00038996);(59.012484,0.5966683);(60.015808,0.01177343);(61.016726,0.00052504);(61.987005,0.03345096);(63.961058,0.01621196);(71.0125,0.00245428);(72.007702,0.00033826);(72.991759,0.01929576);(73.028088,0.00034039);(74.952494,0.00480655);(75.0074,0.00065087);(78.957727,0.00069196);(78.984587,0.07661349);(79.956017,0.015453);(80.963831,0.01193409);(80.980321,0.00075095);(83.04884,0.00062333);(85.028138,0.0003001);(86.937173,0.00084826);(87.007575,0.0003231);(87.92398,0.031963);(88.931869,0.00795992);(89.041479,0.01684841);(89.924405,0.02020992);(90.932228,0.02356086);(90.947521,0.00065564);(91.020738,0.00909673);(91.919804,0.00594489);(91.939959,0.00048329);(92.927641,0.00748365);(93.000023,0.00056532);(93.971697,0.00101242);(94.979523,0.18587051);(94.982991,0.00206469);(96.95872,0.00470652);(96.975249,0.00666044);(97.929978,0.00225693);(99.007405,0.00029318);(99.924467,0.10093277);(100.924585,0.01063787);(100.932307,0.04610538);(101.923393,0.00802536);(101.932436,0.0026497);(102.922002,0.00047863);(102.932045,0.01346465);(102.947478,0.00702738);(103.918948,0.13177752);(103.955322,0.00351704);(104.91959,0.0005628);(104.926765,0.06427526);(104.947357,0.0002882);(105.934569,0.00720907);(106.927175,0.01519841);(106.942398,0.01317914);(108.922598,0.00423009);(113.924926,0.00868756);(114.932742,0.00128586);(114.947917,0.01559733);(115.919483,0.21017007);(115.927044,0.00059491);(115.942779,0.00050804);(116.919823,0.0242107);(116.927272,0.07118962);(116.963195,0.01569579);(117.917809,0.00365127);(117.923032,0.00064502);(117.927446,0.00574773);(118.942502,0.00087568);(121.028206,0.00066893);(121.91437,0.0024957);(123.945214,0.02344043);(125.023116,0.00042547);(125.92758,0.000336);(126.928715,0.0057546);(128.927357,0.00567854);(128.947019,0.01106185);(128.963486,0.00116365);(129.922428,0.00050182);(129.934771,0.01070775);(129.958524,0.00028199);(130.923505,0.00055288);(130.942502,0.23891605);(130.959367,0.00035766);(130.963251,0.00074722);(130.978915,0.00184838);(131.942545,0.00160854);(131.971521,0.00365213);(132.922668,0.00060419);(132.942923,0.01029468);(132.958156,0.04955679);(133.950866,0.00102929);(133.966977,0.00065312);(134.938325,0.00319112);(134.953745,0.00060758);(140.948554,0.01405415);(141.935137,0.00321367);(141.958424,0.00029351);(142.92404,0.00035965);(142.943039,0.29555426);(142.96281,0.01035559);(143.942966,0.02812392);(143.950782,0.00101841);(143.970533,0.00312153);(144.942129,0.02443727);(144.958187,0.19385376);(145.949709,0.00048413);(145.966074,0.11936531);(145.972233,0.00050004);(146.882617,0.00274818);(146.937475,0.27686891);(146.974009,0.02187573);(147.939379,0.00488237);(147.945434,0.06296165);(148.932643,0.00295603);(148.938204,0.01094514);(148.953195,0.01053941);(148.96945,0.00112706);(149.008429,0.02169343);(149.941701,0.00147943);(150.933372,0.00432592);(151.002881,0.00068629);(151.039059,0.00038738);(152.893949,0.00516426);(152.930599,0.00048904);(155.937574,0.00043246);(156.958733,0.03527575);(157.930104,0.01179991);(157.953116,0.00135403);(157.959414,0.00071247);(158.918885,0.00059486);(158.937975,0.03110605);(158.955057,0.00040139);(158.97422,0.0192881);(159.93876,0.00097883);(159.945827,0.01364978);(159.956106,0.00031781);(160.953277,0.01989037);(160.97569,0.00149704);(161.869719,0.01041635);(161.924658,0.01027457);(161.961504,0.00231615);(162.877635,0.00597534);(162.892363,0.00048553);(163.002582,0.00029418);(163.94029,0.00049875);(163.960591,0.01375933);(164.930198,0.00092252);(164.966827,0.01987477);(165.018401,0.00074941);(165.956018,0.22618895);(166.909699,0.00898717);(166.957733,0.00263769);(167.917564,0.00058989);(167.960694,0.00060969);(168.88899,0.00856924);(168.910212,0.00129036);(169.013281,0.00130248);(170.889573,0.00108028);(171.932613,0.00520768);(171.969305,0.00149034);(172.933562,0.00458016);(172.938966,0.01883562);(172.953113,0.0198774);(172.973461,0.00284022);(173.948659,0.00065972);(173.961882,0.00338489);(173.972046,0.0118019);(174.877921,0.00148438);(174.933115,0.54767081);(174.953922,0.0217294);(174.968928,0.08183288);(174.991532,0.01665097);(175.039174,0.00086109);(175.849176,0.01021945);(175.885924,0.00124368);(175.932909,0.06130212);(175.971381,0.00075963);(176.857121,0.00528651);(176.877405,0.00312993);(176.893431,0.02230715);(176.930904,0.01198446);(176.938655,0.00135559);(176.94893,0.01137884);(177.864893,0.01236026);(178.857714,0.00179336);(178.872684,0.04114005);(178.946208,0.00034729);(179.881753,0.00122912);(180.873666,0.00042618);(183.011291,0.00540591);(183.029057,0.00242697);(183.876228,0.00235092);(183.912538,0.00161273);(184.953917,0.00559147);(185.892054,0.00281441);(185.961805,0.00218574);(186.898496,0.00037031);(186.953097,0.06259505);(186.969073,0.00403545);(186.989476,0.00050817);(187.960961,0.00086029);(187.977387,0.00276152);(187.98794,0.00603198);(188.893762,0.01520199);(188.948443,1.0);(188.98489,0.04655235);(189.949906,0.0175642);(189.95605,0.0590821);(189.987171,0.00051171);(190.872929,0.00081994);(190.953539,0.00788704);(1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| |
| LC-MS/MS | LC-ESI-QFT | Positive | medium | View Spectrum | (55.055078,0.00004564);(57.070692,0.00370979);(61.011436,0.02448199);(62.01479,0.00010154);(62.019262,0.01310206);(63.007208,0.00064474);(63.022606,0.00007042);(63.02705,0.00004644);(63.998492,0.00025824);(64.015018,0.00029008);(67.054922,0.00009997);(69.070572,0.00020994);(70.95878,0.00007675);(71.086272,0.00412365);(72.938011,0.00004339);(73.047514,0.00314681);(75.044719,0.00005841);(79.021911,0.01139074);(81.017671,0.0001872);(81.070533,0.00019462);(83.086114,0.00013551);(85.101745,0.00005972);(85.773788,0.00010464);(89.407296,0.00013575);(91.057981,0.00369044);(95.08606,0.00026817);(97.101626,0.00017859);(98.975862,0.00334245);(101.060162,0.00015327);(109.101595,0.00010795);(111.044445,0.00018382);(111.117268,0.0000455);(114.948627,0.00018471);(116.986323,0.00188319);(121.065133,0.00392092);(121.101576,0.00005659);(122.068598,0.00009086);(122.941209,0.00016303);(129.054851,0.00033105);(131.961547,0.00013822);(132.057534,0.00005376);(132.958466,0.00088705);(133.06503,0.00097157);(134.072887,0.00085885);(134.956319,0.00029991);(134.996769,0.00051682);(135.044237,0.00879188);(135.080634,0.00016854);(136.047702,0.00029126);(144.95884,0.00014581);(145.064989,0.00104181);(146.975518,0.0004926);(147.08058,0.00029119);(147.975026,0.00007918);(148.971974,0.01363472);(149.023443,0.02789081);(149.972023,0.00031311);(150.026732,0.00171638);(150.951184,0.00240781);(150.968529,0.00127212);(151.075531,0.00004741);(152.951662,0.00085091);(152.967274,0.00018319);(153.959354,0.00096858);(154.946999,0.00025425);(155.954821,0.00024542);(158.95361,0.00052521);(160.951705,0.00012997);(161.060163,0.00004701);(162.951429,0.00063851);(164.951722,0.00010417);(164.967436,0.00004948);(164.987039,0.00004276);(165.018769,0.00013722);(166.982479,0.00195626);(167.034126,0.0009507);(167.055661,0.00004574);(168.042395,0.00005302);(168.961831,0.00048785);(168.983037,0.00039094);(170.962445,0.00011348);(170.978327,0.00009606);(172.957973,0.00004703);(173.985315,0.00007094);(176.967265,0.00119687);(177.054979,0.00020272);(177.938451,0.00025757);(178.946379,0.00021556);(179.033883,0.00027389);(179.954441,0.00017553);(180.042142,0.00022791);(180.961849,0.00051496);(181.049781,0.00010683);(182.962643,0.00020139);(183.029612,0.00021621);(184.957837,0.00004636);(185.080964,0.00006224);(185.949665,0.00008497);(185.96156,0.001321);(186.878528,0.00138974);(187.886338,0.0003674);(188.879477,0.00004358);(188.967353,0.00048799);(190.966522,0.00236118);(191.964518,0.0011389);(192.96181,0.04413056);(193.013508,0.00015151);(193.964078,0.00162564);(194.961873,0.00159181);(194.977905,0.00008502);(195.949113,0.0001644);(196.957536,0.00112968);(198.052319,0.00018507);(204.888497,0.00070822);(204.962242,0.00294969);(204.983583,0.0001302);(205.962846,0.00012547);(205.987951,0.00043156);(206.977875,0.009764);(207.978234,0.00075445);(208.883782,0.00009141);(208.976648,0.00139239);(209.044241,0.00008081);(209.89189,0.00005045);(209.975368,0.00068979);(210.972331,0.02320744);(211.024208,0.00063388);(211.974938,0.00075946);(212.068739,0.00004634);(212.972954,0.00387166);(213.075728,0.00009059);(213.96257,0.00013975);(214.083022,0.00004264);(214.968293,0.00141152);(215.105998,0.0001125);(215.114828,0.00007669);(215.124848,0.00023402);(215.149382,0.00037856);(215.166937,0.0002818);(215.177234,0.00033376);(215.189487,0.00049935);(215.200609,0.00042273);(215.214529,0.00025798);(215.219886,0.0002169);(215.228694,0.00031705);(215.238186,0.00039336);(215.249321,0.0002677);(215.258254,0.00042985);(215.268738,0.00025729);(215.288918,0.00023171);(215.293899,0.00021816);(215.297569,0.00020481);(215.312619,0.00028127);(215.319545,0.00034981);(215.332019,0.0001189);(216.965276,0.00004807);(218.888867,0.000131);(220.884583,0.00013408);(220.903682,0.00159029);(221.90227,0.00051486);(222.898783,0.01715509);(223.900475,0.00038645);(224.068286,0.00004555);(224.899212,0.00213491);(225.07563,0.00004375);(225.886469,0.00006035);(226.047537,0.00100158);(226.894713,0.00065971);(227.053676,0.00005525);(227.091699,0.00027797);(227.900859,0.00262605);(228.889117,0.00119063);(229.896063,0.02536007);(230.898319,0.0011511);(231.896515,0.00184081);(232.883466,0.00133414);(233.891862,0.0025579);(234.89967,0.00187731);(235.890232,0.00007112);(236.899231,0.00006226);(238.893822,0.00023612);(238.91403,0.00264951);(238.96783,0.00046836);(239.886748,0.0002282);(239.901082,0.00096042);(239.913288,0.00051486);(239.957513,0.00006041);(240.87829,0.00006803);(240.894974,0.00141044);(240.909199,0.02369845);(241.070847,0.01296579);(241.910968,0.00081588);(242.074567,0.0008215);(242.889851,0.0002563);(242.909889,0.00550261);(243.910053,0.00005523);(244.057404,0.00004495);(244.884243,0.00118305);(244.904574,0.00245026);(245.891494,0.00056967);(245.911736,0.00107719);(246.898326,0.0076917);(247.906721,0.01475248);(248.878476,0.00026501);(248.898658,0.00137084);(248.911782,0.00019338);(248.936706,0.00013319);(249.885741,0.00012901);(249.907189,0.00504149);(250.894113,0.00616181);(251.903835,0.00086226);(252.06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| |
| LC-MS/MS | LC-ESI-QFT | Negative | high | View Spectrum | 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| |
| LC-MS/MS | LC-ESI-QFT | Negative | high | View Spectrum | 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| |
| LC-MS/MS | LC-ESI-QFT | Positive | high | View Spectrum | (50.320104,0.00007425);(50.691274,0.00008337);(51.515191,0.00007748);(52.3844,0.00008099);(52.531988,0.00008547);(52.773774,0.00008165);(54.180205,0.00007251);(54.920379,0.00007069);(54.930553,0.00007705);(56.492023,0.00008725);(56.845097,0.00007331);(57.070619,0.00165309);(57.1463,0.00007634);(57.224182,0.00008967);(57.520152,0.00008829);(57.954769,0.00008815);(58.132055,0.00008601);(58.669388,0.00008443);(58.686028,0.00007971);(59.042273,0.00010775);(59.479642,0.00008559);(59.752106,0.00009245);(60.195703,0.00010137);(60.276513,0.00009852);(60.657639,0.00009101);(60.746145,0.00010734);(60.795701,0.00007217);(61.011399,0.0394521);(61.044876,0.00007061);(61.758207,0.00007046);(62.014764,0.00008728);(62.019227,0.01508461);(62.184002,0.00008245);(63.007156,0.00071556);(63.027002,0.00014787);(63.35457,0.00007553);(63.704754,0.00006873);(63.998443,0.00034209);(64.01498,0.00023318);(64.360094,0.00007199);(64.418868,0.00006819);(65.808293,0.00008268);(66.120351,0.00007834);(67.547436,0.00008081);(68.151503,0.00007002);(68.511413,0.00008578);(69.805613,0.00008894);(70.131719,0.0000699);(70.382979,0.00008045);(70.606612,0.00009373);(70.878065,0.00008462);(70.895713,0.00008334);(70.958587,0.00117659);(71.086196,0.00145706);(71.465153,0.00007133);(72.534079,0.00008974);(72.937808,0.00065638);(73.032765,0.00007768);(73.047466,0.00152306);(73.780852,0.00007707);(74.196369,0.00008102);(76.828146,0.00009325);(77.642699,0.00007749);(77.814343,0.00010378);(78.202679,0.00007411);(79.021879,0.00851948);(80.807245,0.00007107);(81.534078,0.00007151);(82.820812,0.00008204);(83.352608,0.00010243);(84.372372,0.00007944);(85.895207,0.0000961);(85.940258,0.00007326);(90.183931,0.00009951);(90.267581,0.00006837);(90.94821,0.00016304);(91.057874,0.00193412);(91.464887,0.0000891);(92.429026,0.00006829);(94.469656,0.0000863);(94.496996,0.00008477);(94.509407,0.00009023);(95.085979,0.00008223);(95.440194,0.00010244);(97.187717,0.00008173);(97.429928,0.00007972);(97.537437,0.00008188);(98.865374,0.00008262);(98.975771,0.0044813);(99.69404,0.00010095);(100.056209,0.00009046);(103.202281,0.00008602);(109.960258,0.00007274);(110.865983,0.00010176);(110.945922,0.000098);(110.998578,0.00009237);(112.204508,0.000069);(114.651997,0.00007379);(116.815622,0.00007771);(116.986088,0.00177941);(117.454757,0.00008717);(117.498992,0.00007724);(117.773953,0.00008421);(120.669901,0.00007254);(120.773218,0.00007626);(120.940686,0.00016879);(121.065009,0.00226262);(122.941018,0.00014183);(124.632985,0.0000717);(124.907023,0.00008726);(128.96377,0.00028501);(129.96154,0.00007692);(131.961455,0.00079805);(132.31969,0.00008837);(132.516679,0.00007433);(132.958329,0.00451589);(133.064843,0.0030706);(133.938541,0.00007375);(133.948389,0.00009638);(134.07272,0.00043117);(134.956214,0.00083524);(134.996514,0.00006958);(135.044107,0.01324935);(135.135288,0.00011065);(136.047491,0.00015134);(138.018413,0.00011655);(139.079904,0.00007561);(139.112466,0.00007405);(144.958736,0.00103126);(145.215813,0.00007768);(146.202974,0.00010499);(146.95661,0.00016544);(146.974923,0.0019117);(147.974874,0.00026775);(148.497036,0.00007612);(148.800751,0.00008068);(148.971859,0.03118699);(149.023347,0.02420864);(149.770402,0.00007856);(149.971801,0.00069291);(150.026598,0.00049664);(150.783182,0.00008153);(150.951114,0.00244108);(150.968515,0.00450497);(152.951522,0.00093797);(152.966978,0.00029415);(153.360808,0.0000854);(153.95926,0.00178572);(154.946874,0.00018547);(155.157808,0.00009736);(155.954714,0.00070993);(158.23349,0.00009019);(158.953486,0.00075347);(159.69766,0.00012571);(160.95171,0.00016333);(161.718934,0.00009663);(162.330275,0.00007463);(162.687675,0.000101);(162.951302,0.00036498);(164.86043,0.00009991);(164.967204,0.00006812);(165.018464,0.00011197);(166.982335,0.00377607);(168.961572,0.00034501);(168.982852,0.0000703);(170.013448,0.00010089);(171.086781,0.00007638);(172.819614,0.00009233);(176.96709,0.00012391);(177.938102,0.00081295);(179.033287,0.00015458);(179.954149,0.00011341);(180.041768,0.00028533);(180.888126,0.00097105);(180.96235,0.00026786);(181.681528,0.00009968);(182.132244,0.00006959);(183.028902,0.00607007);(183.810808,0.00007258);(185.037136,0.00011756);(185.949584,0.00009341);(185.961301,0.0001765);(186.878107,0.00068414);(187.691521,0.00008545);(187.885914,0.00007847);(188.96725,0.00032124);(190.324009,0.00011068);(190.966304,0.00063196);(191.242152,0.00010353);(191.310086,0.00007353);(191.880913,0.00026879);(191.964019,0.00016051);(192.961695,0.02445814);(193.013163,0.00085877);(193.963676,0.00026678);(194.569648,0.00009336);(194.640598,0.00009285);(194.961071,0.00026842);(195.948857,0.00085618);(196.957268,0.00013257);(200.136458,0.00009178);(204.035443,0.00008244);(204.888233,0.00278729);(204.962025,0.00052656);(205.987633,0.00051197);(206.867935,0.00008893);(206.888414,0.0000878);(206.977767,0.00746107);(207.875805,0.00046032);(207.97853,0.00032285);(208.883592,0.00047656);(208.976086,0.0003501);(209.891522,0.00031293);(209.97552,0.0001484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| |
| LC-MS/MS | LC-ESI-QFT | Positive | high | View Spectrum | (51.814019,0.0004182);(51.940745,0.00681166);(52.314409,0.00039649);(53.039388,0.00071377);(53.625969,0.00037192);(53.813977,0.00038299);(54.010818,0.00043171);(54.938256,0.00596321);(55.018594,0.00067024);(55.054992,0.0009707);(55.935174,0.02561479);(56.052329,0.00041899);(56.856973,0.0004351);(56.942971,0.00074383);(56.965547,0.00178985);(57.070647,0.00408167);(57.316335,0.0003882);(57.664338,0.0005217);(57.935554,0.02856174);(59.103455,0.00039131);(59.930973,0.00685337);(60.220681,0.00052084);(61.011413,0.17217128);(61.024715,0.00036954);(62.014777,0.0004948);(62.01923,0.06552401);(62.929776,0.00250008);(63.007149,0.00327513);(63.027031,0.00281892);(63.46469,0.00038419);(63.998434,0.00380849);(64.014939,0.00098212);(64.927913,0.00080705);(65.319858,0.0003688);(66.944077,0.00041904);(67.018542,0.00091324);(67.054945,0.00076778);(68.94334,0.0010804);(68.96323,0.00152433);(68.997832,0.03933187);(69.034197,0.06481951);(69.961661,0.0051925);(70.94242,0.00054848);(70.958556,0.09696076);(71.086126,0.00119858);(71.217595,0.00037674);(71.930007,0.0007367);(72.937809,0.05150255);(72.999561,0.00048119);(73.047481,0.00442921);(73.260575,0.00040751);(73.473982,0.00045117);(75.946114,0.00099061);(76.105355,0.00044774);(78.030377,0.00036592);(79.021843,0.02475618);(79.054789,0.00125854);(79.420046,0.00037465);(80.723052,0.00036421);(81.070451,0.00036555);(82.048661,0.00040579);(82.18822,0.00037595);(83.013331,0.0033693);(83.436434,0.00040161);(83.930416,0.00040742);(84.938184,0.00150388);(85.028977,0.00395258);(86.786513,0.0004228);(87.138217,0.00037464);(87.906923,0.00067749);(88.969007,0.01314578);(89.910198,0.00040214);(89.940393,0.00102997);(90.948235,0.01720283);(91.00861,0.00038807);(91.054767,0.00136266);(91.05792,0.00495586);(95.013236,0.00454152);(95.049631,0.00284285);(95.801584,0.00045974);(97.028782,0.00065481);(98.975824,0.01997325);(99.04455,0.0505095);(100.751179,0.00070118);(100.92131,0.00040951);(102.930282,0.00038596);(102.948454,0.00259398);(105.332758,0.0003734);(105.917438,0.00123265);(106.248933,0.00054078);(108.057231,0.00110422);(109.028659,0.00262149);(109.386978,0.00039508);(115.039323,0.00094927);(115.726584,0.00038773);(116.123301,0.00038043);(116.659479,0.00041723);(116.83927,0.00041168);(116.986162,0.00791925);(117.207501,0.00042501);(117.424626,0.00043854);(118.041531,0.00054517);(118.763785,0.00040389);(118.925299,0.00136817);(120.858911,0.00038957);(120.940716,0.00769527);(121.028659,0.00425767);(121.065003,0.01482503);(122.94109,0.00315867);(123.007918,0.01457425);(124.936474,0.00049484);(125.059845,0.0010702);(127.039165,0.18627022);(128.042488,0.00551436);(128.52636,0.00038175);(128.963947,0.00689597);(129.767474,0.00037812);(130.264293,0.00037407);(130.477755,0.00050291);(130.962973,0.00121708);(131.961415,0.0111899);(132.057112,0.04173369);(132.958321,0.08453919);(133.064973,0.19106839);(133.948402,0.0067136);(134.067973,0.00909085);(134.072951,0.00676826);(134.956207,0.0057198);(134.996414,0.00090281);(135.044195,0.35454325);(135.05548,0.00063099);(135.927623,0.00084612);(136.047494,0.02404567);(136.935415,0.00052109);(137.023382,0.05693447);(137.928008,0.00170866);(138.951048,0.00239762);(139.002688,0.02031541);(139.326985,0.00042941);(139.54277,0.00040183);(140.010463,0.00113984);(142.119849,0.00042707);(144.581037,0.00043869);(144.958709,0.00728361);(145.064842,0.01217055);(145.966438,0.00143251);(146.073017,0.00085196);(146.956818,0.00049048);(146.974492,0.02750663);(147.705353,0.00049056);(147.974642,0.0026275);(148.971902,0.1381828);(149.023444,0.0802444);(149.961136,0.00215716);(149.971687,0.01022837);(150.026488,0.00126342);(150.213245,0.00040979);(150.516802,0.00042936);(150.951055,0.00823717);(150.968788,0.08351992);(151.00257,0.00392058);(151.039036,0.00188694);(151.958942,0.00268306);(152.951513,0.00363212);(152.967166,0.00357409);(153.018232,0.00709163);(153.959361,0.01903051);(154.946926,0.00074795);(155.03388,0.0150049);(155.049053,0.00037157);(155.954701,0.00647648);(156.124228,0.00037488);(158.072742,0.00093048);(158.953505,0.0011908);(159.044075,0.00716376);(159.080767,0.00117366);(159.547966,0.00046616);(161.059745,0.01341702);(162.546745,0.00046623);(162.877758,0.0004635);(163.977075,0.00124853);(165.018368,0.038897);(165.885968,0.00049305);(165.938202,0.00128541);(166.982436,0.01704846);(166.997576,0.00066924);(167.033901,0.00400523);(168.005459,0.06937149);(168.056797,0.00045938);(168.961553,0.00092209);(169.013216,0.00097772);(169.603544,0.00045308);(170.072787,0.00061111);(170.962158,0.00045612);(171.080249,0.00193576);(172.051795,0.00189834);(173.059722,0.00136564);(174.067689,0.00702779);(175.428682,0.00036984);(177.054701,0.00378116);(177.93819,0.00637747);(178.892858,0.00924657);(179.033744,0.00177321);(180.888139,0.14462777);(180.908804,0.00043168);(181.013152,0.01270105);(181.888576,0.00158524);(182.072507,0.00091657);(182.184969,0.00038145);(182.888532,0.00872631);(183.028973,1.0);(183.080514,0.01247556);(184.032289,0.08366724);(184.05204,0.00551517);(184.883947,0.00169715);(185.008649,0.00054506);(185.033558,0.00146053);(185.059876,0.00518017);(185.096452,0.00046836);(185.949107,0.00095413);(186.016001,0.1089159);(186.067199,0.00052602);(186.878263,0.0018235);(187.019191,0.00041404);(187.075537,0.00278995);(188.08319,0.00200056);(189.053908,0.00043018);(191.880795,0.00603369);(192.888975,0.00161138);(192.961846,0.00937184);(193.013207,0.06314008);(194.016415,0.00057284);(195.080536,0.0016533);(195.875373,0.00349642);(195.948726,0.00737146);(196.000852,0.00087878);(196.882837,0.00089428);(197.05955,0.00086195);(197.875646,0.0082841);(197.890992,0.00586563);(198.067581,0.0138707);(198.898802,0.01199795);(199.023786,0.00346691);(199.075187,0.0018472);(199.871273,0.00144199);(199.891315,0.00289983);(200.046755,0.00155414);(201.039391,0.00850236);(201.054758,0.05094642);(202.062156,0.0042189);(202.89366,0.00049918);(203.881386,0.00136652);(204.888321,0.02985511);(205.988542,0.00037427);(206.867948,0.00810813);(206.888515,0.00106141);(206.977841,0.00553661);(207.027463,0.00053923);(207.876012,0.00768734);(208.883745,0.00775959);(209.008107,0.00494929);(209.891497,0.00741214);(210.067834,0.0004819);(210.643749,0.00043598);(210.899366,0.00182735);(210.972278,0.00354018);(211.023802,0.5827581);(211.075239,0.01271635);(212.027178,0.05457052);(212.045918,0.00064161);(213.0287,0.00128054);(213.05449,0.01730212);(213.091076,0.0029996);(213.885851,0.00450508);(214.010777,0.00087929);(214.062547,0.07914433);(214.89376,0.00505121);(215.068669,0.00633521);(215.901557,0.00148724);(216.078219,0.0390713);(217.081843,0.00043564);(218.868358,0.00216613);(219.371027,0.00041657);(220.574617,0.00042107);(220.598131,0.00048116);(220.642182,0.00077644);(220.663238,0.00104372);(220.679112,0.00081909);(220.699841,0.00086953);(220.715652,0.00055681);(220.731141,0.00073557);(220.747454,0.00070345);(220.760976,0.00093283);(220.777605,0.00177262);(220.795401,0.00043553);(220.80179,0.00036553);(220.811076,0.00103269);(220.830545,0.00080608);(220.845766,0.00099218);(220.857496,0.00060701);(220.86657,0.00048518);(220.88441,0.00278364);(220.903455,0.07559499);(220.915133,0.00063041);(220.931739,0.00064784);(220.951908,0.00041021);(220.96374,0.00081102);(220.974144,0.0004925);(220.991561,0.00069941);(221.001324,0.00049907);(221.901923,0.02585619);(222.898743,0.60593142);(223.075089,0.0015836);(223.900086,0.02776865);(224.878659,0.00896652);(224.899085,0.05275351);(224.977458,0.00037183);(225.055291,0.00053152);(225.886545,0.01119159);(226.062394,0.02811487);(226.894653,0.01368045);(227.07032,0.08420335);(227.900639,0.00385649);(228.041696,0.15145345);(228.075423,0.0039876);(228.890069,0.00106888);(229.034296,0.14332744);(229.04913,0.13287596);(229.895959,0.09267406);(230.038047,0.00569337);(230.05313,0.00786663);(230.897836,0.00121246);(231.896309,0.00064004);(232.883474,0.00064403);(232.904089,0.00192059);(233.89145,0.00335755);(234.899176,0.04557529);(235.899339,0.00156111);(237.886077,0.00142492);(237.906417,0.00062798);(237.921996,0.00582748);(238.062254,0.00057607);(238.893485,0.00090392);(238.913914,0.11005101);(239.070203,0.01507709);(239.886244,0.01448407);(239.900642,0.01336875);(239.912835,0.03149515);(240.078151,0.00163956);(240.909223,0.87778889);(241.049571,0.0077731);(241.08566,0.00360921);(241.881677,0.00157811);(241.910609,0.049128);(242.057322,0.05057053);(242.909568,0.13173713);(243.064999,0.04244919);(243.909156,0.00166641);(244.073061,0.05678503);(244.883972,0.00560238);(244.905095,0.03950598);(245.076069,0.00213289);(245.911223,0.00165822);(246.052168,0.00649764);(246.452087,0.00036714);(246.883706,0.00061056);(246.903361,0.00151489);(247.059928,0.04229437);(247.90637,0.05789116);(248.066858,0.00631448);(248.878461,0.01784246);(249.878739,0.00054531);(249.906991,0.00408682);(250.643045,0.00041683);(250.89407,0.00373398);(251.070361,0.00402159);(252.075861,0.00089522);(252.108555,0.00048783);(253.049727,0.00060113);(253.08586,0.00192683);(253.917414,0.00103807);(254.057289,0.06875055);(255.06482,0.04498298);(255.896431,0.00164553);(256.072391,0.02005791);(257.044398,0.02677422);(257.896778,0.00519143);(259.097285,0.00049073);(259.892317,0.00059897);(262.894612,0.00540388);(263.901127,0.00222623);(264.909197,0.00557812);(266.888821,0.00395072);(266.910466,0.00050822);(266.9254,0.00132446);(267.064997,0.01875944);(268.072642,0.02604693);(268.978114,0.00092432);(269.044581,0.00690187);(269.080725,0.1001691);(269.820628,0.00067617);(270.051752,0.00765018);(270.084251,0.00942304);(271.060165,0.47286828);(272.065496,0.11770841);(273.069671,0.004437);(276.818881,0.00093211);(279.89629,0.00394954);(279.916082,0.00157025);(280.813305,0.00392152);(281.080569,0.00742839);(281.821122,0.00044351);(281.896528,0.00209434);(281.911959,0.04255758);(281.939262,0.00043103);(282.052231,0.14081971);(282.918822,0.00283089);(283.059916,0.21549903);(283.096554,0.00058491);(283.570192,0.00039114);(284.066618,0.07222028);(284.807824,0.00697062);(285.039224,0.16395868);(285.07486,0.0222514);(285.81575,0.01019427);(286.04282,0.02188054);(286.080274,0.00120382);(287.091445,0.00177016);(287.815171,0.00235778);(287.831417,0.00681679);(288.838501,0.00078179);(292.813827,0.00080939);(293.500937,0.00037267);(294.828799,0.00123599);(295.059865,0.00188885);(295.096736,0.00058641);(296.067537,0.0140403);(296.808161,0.00331076);(297.075764,0.24113973);(297.816175,0.00339538);(297.906863,0.00040875);(298.047544,0.00163317);(298.079203,0.04142898);(299.05487,0.249584);(299.083951,0.00042391);(299.996362,0.00046482);(300.062539,0.45967082);(300.822461,0.00084054);(301.066268,0.07889173);(302.068081,0.0039359);(302.818322,0.02046714);(304.817854,0.00076764);(307.059897,0.00676169);(308.808371,0.00091228);(309.075465,0.00327691);(310.843641,0.0014958);(311.054575,0.007299);(311.091389,0.00417265);(311.830756,0.00071011);(312.061462,0.00166474);(312.820708,0.00085174);(312.838959,0.03564675);(313.034609,0.00683668);(313.0705,0.03678555);(314.076523,0.00743912);(314.839754,0.00124359);(315.049851,0.00342489);(315.086024,0.11833621);(316.089608,0.01291219);(318.829438,0.00077681);(320.049009,0.00037472);(322.824348,0.00077768);(323.054907,0.02883174);(324.058597,0.00082021);(325.070471,0.02952855);(325.829762,0.00073016);(326.075369,0.00189148);(326.81812,0.0061582);(327.049643,0.01862858);(327.085301,0.00715779);(327.826005,0.02417191);(328.057611,0.19592034);(328.832455,0.00047331);(329.06136,0.0316068);(329.825744,0.00105533);(330.064293,0.00085669);(332.480287,0.0004857);(341.065538,0.00083983);(341.123377,0.00050471);(342.300485,0.00042881);(342.833605,0.00201067);(343.081169,0.46037137);(344.084484,0.08741996);(344.828764,0.03725561);(345.086489,0.00700718);(345.831107,0.00047966);(367.305608,0.00040916);(370.831164,0.0003846);(373.19198,0.00045181);(377.752743,0.00041059) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (51.0234751,0.0001831835);(57.03403978,0.0544248491);(59.04968984,0.0076109436);(81.03403978,0.0077687361);(83.04968984,0.003227414);(87.04460446,0.0012593126);(105.0340398,0.0001945599);(107.0496898,0.0002774661);(113.0602545,0.1490086231);(133.0653399,0.0011415351);(137.0602545,0.0003316677);(153.0551691,0.000189222);(163.0759046,0.1986005213);(181.0500838,0.0039229633);(211.0606485,0.6908884659);(229.0500838,0.0001341131);(231.0657338,0.0009507614);(237.0762985,0.000221111);(257.0813839,0.0007812245);(261.0762985,0.1386771989);(285.0762985,0.0523500982);(287.0919486,0.0504427872);(301.0712131,0.0004749779);(301.0712131,0.000237489);(313.1075986,0.0271408813);(315.0868632,0.3346070766);(317.1025133,0.3757501099);(327.0868632,0.0303846282);(343.1181633,3.494231098);(347.1130779,0.3004276345);(373.128728,94.07415935) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,0.0051112278);(51.0234751,0.014342085);(57.03403978,0.1369521824);(59.04968984,0.2073479799);(81.03403978,0.0268214129);(83.04968984,0.0042126234);(87.04460446,0.0022428454);(105.0340398,0.0021130183);(107.0496898,0.001425545);(113.0602545,0.1130772646);(133.0653399,0.0111312956);(137.0602545,0.0016564381);(163.0759046,0.4261717285);(181.0500838,0.0219842938);(211.0606485,1.215460065);(229.0500838,0.0048190873);(231.0657338,0.0129706642);(237.0762985,0.00200371);(257.0813839,0.0252807423);(261.0762985,0.5714398007);(269.0813839,0.0016270385);(285.0762985,0.2883409107);(287.0919486,0.8577094878);(301.0712131,0.0020329257);(313.1075986,0.3064437365);(315.0868632,1.349843473);(317.1025133,0.7857493417);(327.0868632,0.1278532202);(343.1181633,7.230397914);(347.1130779,0.566446413);(373.128728,85.67699153) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.0234751,1.757078147);(57.03403978,1.137780079);(77.03912516,1.127996052);(81.03403978,2.691328598);(83.04968984,0.889700568);(105.0340398,0.4519046586);(107.0496898,0.9321131115);(113.0602545,1.013889214);(125.023869,1.206319935);(133.0653399,3.000543998);(137.0602545,0.7720306826);(153.0551691,0.3743152865);(163.0759046,5.376693362);(181.0500838,6.86407078);(201.0551691,0.4516156708);(211.0606485,11.18928657);(229.0500838,0.5967499543);(231.0657338,1.25462247);(237.0762985,0.5590210881);(257.0813839,5.398415027);(261.0762985,2.656392117);(285.0762985,5.554535174);(287.0919486,7.850925595);(301.0712131,0.3765908118);(313.1075986,6.103907838);(315.0868632,2.608305163);(317.1025133,5.296136722);(327.0868632,3.69306183);(343.1181633,14.44711419);(347.1130779,1.327135772);(373.128728,3.040419537) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (25.00782503,0.0001044789);(29.00273965,0.0092764717);(31.01838972,0.0001858315);(41.00273965,0.0005879515);(55.01838972,0.0358920841);(57.03403978,0.0310554284);(79.01838972,0.0005882971);(81.03403978,0.0001459926);(85.0289544,0.0285650533);(105.0340398,0.000158796);(111.0446045,0.0564910643);(123.008219,0.000287973);(131.0496898,0.001036761);(135.0446045,0.0008226326);(161.0602545,0.2671515583);(179.0344337,0.0020752978);(205.0500838,0.0001665944);(209.0449984,0.6411157941);(229.0500838,0.0001406269);(255.0657338,0.0014667734);(259.0606485,0.0060999543);(283.0606485,0.0034389206);(285.0762985,0.1340176813);(299.0555631,0.0006152241);(311.0919486,0.0733654433);(313.0712131,0.0171102076);(315.0868632,0.1342210612);(325.0712131,0.02595811);(341.1025133,1.792820791);(345.0974279,0.6458894248);(371.1130779,96.08914772) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (29.00273965,0.0709311636);(31.01838972,0.0963988291);(41.00273965,0.020967776);(55.01838972,0.5599596175);(57.03403978,0.2935506471);(79.01838972,0.0250325878);(81.03403978,0.0146008465);(85.0289544,0.0434706882);(103.0183897,0.0169080416);(105.0340398,0.0248729808);(111.0446045,0.5147090966);(123.008219,0.005393947);(131.0496898,0.0141913518);(161.0602545,0.4766363734);(179.0344337,0.0394387667);(199.0395191,0.0060733366);(209.0449984,1.33556062);(227.0344337,0.1412859623);(229.0500838,0.118573912);(255.0657338,0.1313100844);(259.0606485,0.3334326439);(283.0606485,1.863152076);(285.0762985,3.0722532);(299.0555631,0.6960021392);(311.0919486,1.7824025);(313.0712131,14.77501025);(315.0868632,7.190020288);(325.0712131,0.4862764639);(341.1025133,8.901837873);(345.0974279,1.194855509);(371.1130779,55.75489043) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (55.01838972,2.015542837);(75.0234751,0.468845643);(79.01838972,2.246962143);(81.03403978,0.3255142872);(85.0289544,0.4954558619);(103.0183897,0.5129184243);(105.0340398,1.224992501);(111.0446045,0.6321038675);(123.008219,2.291546963);(131.0496898,0.847065435);(135.0446045,0.279797939);(161.0602545,3.401138099);(167.0708192,0.2370591007);(173.023869,1.891803999);(179.0344337,0.622378198);(199.0395191,3.998846687);(209.0449984,2.288954844);(227.0344337,7.965617415);(229.0500838,16.638942);(255.0657338,10.89435344);(259.0606485,3.929785257);(267.0657338,0.558023757);(283.0606485,5.908108023);(285.0762985,11.86923508);(299.0555631,2.427743504);(311.0919486,5.137544194);(313.0712131,2.244081646);(315.0868632,2.815467563);(325.0712131,1.714781202);(341.1025133,3.443006736);(371.1130779,0.672383345) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (373.12817,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (330.10978,1.0);(358.1047,11.0);(373.12817,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (77.03857,5.0);(91.05422,8.0);(137.02332,10.0);(150.03114,16.0);(151.03897,22.0);(153.091,4.0);(163.07535,14.0);(257.08083,17.0);(285.11213,9.0);(312.09922,41.0);(329.10196,85.0);(330.10978,100.0);(357.09687,47.0);(358.1047,35.0);(373.12817,15.0) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (356.09014,5.0);(371.11362,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (209.04554,10.0);(328.09523,69.0);(356.09014,55.0);(371.11362,100.0) |
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Sinensetin | Sinensetin | rat | plasma, urine | unchanged | <1h | <20 nmol/L | No data | C20H20O7 | 372.120902984 | Publications | |||
| Sinensetin | 5,3′-didemethylsinensetin | rat | feces, urine | host-gut microbiota co-metabolite | No data | No data | <1% | C18H16O7 | 344.089602855 | Publications | |||
| Sinensetin | 5,4′-didemethylsinensetin | rat | feces, urine | host-gut microbiota co-metabolite | No data | No data | <1% | C18H16O7 | 344.089602855 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|