Nobiletin
precursor
Showing entry for Nobiletin
Identification
- PhytoHub ID
- PHUB000901
- Name
- Nobiletin
- Systematic Name
- Not Available
- Synonyms
- 5,6,7,8,3',4'-Hexamethoxyflavone
- CAS Number
- Not Available
- Average Mass
- 402.399
- Monoisotopic Mass
- 402.131467668
- Chemical Formula
- C21H22O8
- IUPAC Name
- 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-chromen-4-one
- InChI Key
- MRIAQLRQZPPODS-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3
- SMILES
COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC
- Structure
Structure for Nobiletin
Calculated Properties
- Solubility (ALOGPS)
- 9.20e-03 g/l
- LogS (ALOGPS)
- -4.64
- LogP (ALOGPS)
- 2.62
- Hydrogen Acceptors
- 8
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 7
- Polar Surface Area
- 81.68
- Refractivity
- 105.75039999999998
- Polarizability
- 41.79422104078251
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.1447983525246785
- 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
- 8-O-methylated flavonoids
- Alternative Parent Names
- ["3'-O-methylated flavonoids", "4'-O-methylated flavonoids", "5-O-methylated flavonoids", "6-O-methylated flavonoids", "7-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", "methoxyflavone"]
- Substituent Names
- ["1-benzopyran", "3p-methoxyflavonoid-skeleton", "4p-methoxyflavonoid-skeleton", "5-methoxyflavonoid-skeleton", "6-methoxyflavonoid-skeleton", "7-methoxyflavonoid-skeleton", "8-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 | (162.0675256,1.785104964);(163.0753502,1.247752236);(165.0546151,0.8518203734);(188.0467905,0.9969349346);(190.0624397,1.16031623);(191.0702643,0.8413389582);(196.073003,0.9308864747);(224.0679171,1.354442213);(230.0573538,1.141181771);(241.0706558,2.098013214);(316.0941296,2.836413507);(317.1019542,1.592448423);(318.1097788,1.422778423);(319.1176034,0.8033552014);(357.0968683,0.8851956381);(358.1046929,0.812172705);(359.1125175,1.281055717);(370.1046929,3.718533605);(371.1080926,0.8522992914);(371.1125175,3.76816489);(372.1159191,0.8642402435);(372.1203421,6.309893326);(373.1237456,1.448140129);(373.1281667,2.419690112);(374.1359913,3.635490744);(375.1393985,0.835447235);(386.099607,3.48847115);(387.1030081,0.8008761123);(387.1074316,10.38779771);(388.1108345,2.386367878);(402.1309054,2.175563378) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (162.0675256,1.785104964);(163.0753502,1.247752236);(165.0546151,0.8518203734);(188.0467905,0.9969349346);(190.0624397,1.16031623);(191.0702643,0.8413389582);(196.073003,0.9308864747);(224.0679171,1.354442213);(230.0573538,1.141181771);(241.0706558,2.098013214);(316.0941296,2.836413507);(317.1019542,1.592448423);(318.1097788,1.422778423);(319.1176034,0.8033552014);(357.0968683,0.8851956381);(358.1046929,0.812172705);(359.1125175,1.281055717);(370.1046929,3.718533605);(371.1080926,0.8522992914);(371.1125175,3.76816489);(372.1159191,0.8642402435);(372.1203421,6.309893326);(373.1237456,1.448140129);(373.1281667,2.419690112);(374.1359913,3.635490744);(375.1393985,0.835447235);(386.099607,3.48847115);(387.1030081,0.8008761123);(387.1074316,10.38779771);(388.1108345,2.386367878);(402.1309054,2.175563378) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (162.0675256,1.785104964);(163.0753502,1.247752236);(165.0546151,0.8518203734);(188.0467905,0.9969349346);(190.0624397,1.16031623);(191.0702643,0.8413389582);(196.073003,0.9308864747);(224.0679171,1.354442213);(230.0573538,1.141181771);(241.0706558,2.098013214);(316.0941296,2.836413507);(317.1019542,1.592448423);(318.1097788,1.422778423);(319.1176034,0.8033552014);(357.0968683,0.8851956381);(358.1046929,0.812172705);(359.1125175,1.281055717);(370.1046929,3.718533605);(371.1080926,0.8522992914);(371.1125175,3.76816489);(372.1159191,0.8642402435);(372.1203421,6.309893326);(373.1237456,1.448140129);(373.1281667,2.419690112);(374.1359913,3.635490744);(375.1393985,0.835447235);(386.099607,3.48847115);(387.1030081,0.8008761123);(387.1074316,10.38779771);(388.1108345,2.386367878);(402.1309054,2.175563378) | |
| LC-MS/MS | LC-ESI-qTof | Positive | Not Available | View Spectrum | (67.246788,184.0);(88.994781,140.0);(116.260773,216.0);(123.642944,168.0);(128.921036,192.0);(149.618378,228.0);(158.363098,144.0);(167.781281,160.0);(178.087769,152.0);(205.991776,192.0);(233.004562,204.0);(234.010513,164.0);(242.04921,164.0);(253.429413,180.0);(259.539703,180.0);(267.923737,216.0);(268.057312,160.0);(272.119293,184.0);(273.125336,196.0);(308.079681,176.0);(310.368591,148.0);(312.057434,172.0);(323.048462,292.0);(335.050232,300.0);(336.061951,156.0);(337.030334,200.0);(339.045807,160.0);(352.05835,148.0);(359.33551,192.0);(365.150116,176.0);(365.408752,204.0);(370.494019,168.0);(371.344971,216.0);(377.067078,164.0);(377.104828,256.0);(377.661591,172.0);(380.046936,380.0);(381.058807,264.0);(382.072083,152.0);(385.905884,152.0);(394.110474,184.0);(394.938965,160.0);(395.073883,7492.0);(395.19809,176.0);(395.671051,168.0);(395.896729,140.0);(396.035217,144.0);(396.077332,1904.0);(396.211853,100.0);(397.078339,692.0);(398.530609,144.0);(398.619354,104.0);(400.993866,192.0);(403.045929,176.0);(403.360748,144.0);(405.105438,144.0);(405.174866,180.0);(409.048767,216.0);(410.095551,3676.0);(410.226837,132.0);(411.100708,1096.0);(412.100372,116.0);(412.146088,152.0);(416.395508,208.0);(419.125122,176.0);(420.809631,168.0);(422.669617,128.0);(423.369354,148.0);(424.019867,148.0);(424.988495,140.0);(425.031586,136.0);(425.121674,56316.0);(425.338043,192.0);(425.542603,168.0);(425.658447,128.0);(425.700409,128.0);(425.925476,212.0);(426.049194,96.0);(426.124725,12020.0);(426.226105,120.0);(427.126434,3148.0);(427.194672,208.0);(427.33313,128.0);(428.127655,268.0);(428.241516,160.0);(428.307373,128.0);(428.520294,144.0);(428.871704,116.0);(429.185455,112.0);(429.684998,96.0);(429.949158,140.0);(433.847504,140.0);(434.087463,160.0);(443.13269,596.0);(444.120026,260.0);(466.144257,160.0);(467.16391,152.0);(540.048523,144.0);(685.782715,144.0) | |
| 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 | (125.041173,0.109914);(131.035264,0.051158);(134.083334,0.056344);(139.046279,0.051973);(141.11351,0.05722);(143.01174,0.054695);(145.047127,0.089314);(146.000001,0.043028);(149.057318,0.089043);(151.091654,0.069157);(152.987758,0.047452);(159.118401,0.043533);(163.03817,0.100468);(167.069449,1.77254);(171.101244,0.089789);(173.064106,0.057341);(179.166669,0.046472);(181.000002,0.050515);(183.06988,0.063735);(184.916669,0.060326);(185.166669,0.084897);(187.121424,0.298467);(188.130226,0.056398);(192.916669,0.048941);(193.06026,0.071901);(195.088212,0.231875);(197.065951,0.079405);(199.188666,0.142008);(201.112357,0.130471);(203.109804,0.055324);(205.149533,0.081452);(207.12019,0.062665);(209.129294,0.07697);(211.082806,5.637117);(213.131161,0.115198);(215.134114,0.182178);(216.173857,0.082285);(217.186766,0.104069);(218.15907,0.046864);(219.100773,0.087346);(221.108974,0.068977);(223.197645,0.130358);(225.178316,0.124437);(226.205868,0.0656);(227.123473,0.239276);(229.157149,0.196836);(230.180124,0.219585);(231.132262,0.123411);(233.168709,0.05629);(237.178572,0.085878);(238.133489,0.056216);(239.179036,0.14334);(241.137082,0.112805);(242.000004,0.053411);(243.168108,0.152981);(244.095614,0.083056);(245.202382,0.079309);(247.133828,0.136822);(249.180946,0.082835);(251.138119,0.056679);(253.083338,0.156423);(253.137323,0.156423);(254.201584,0.067191);(255.220039,0.247913);(256.110927,0.068332);(256.333338,0.045919);(257.14921,0.136648);(259.180357,0.112353);(260.000005,0.050644);(260.15265,0.058893);(261.158444,0.175776);(262.142997,0.071966);(263.166672,0.043766);(264.113035,0.052408);(265.171601,0.148013);(266.03423,0.085106);(267.160027,0.39143);(268.154257,0.134922);(269.083338,0.171101);(269.185213,0.195901);(270.174017,0.129381);(271.127943,0.591515);(272.218099,0.226408);(273.187282,0.319878);(274.200878,0.043955);(275.101982,0.203383);(276.127625,0.188329);(277.135542,0.149181);(278.916672,0.047779);(279.083339,0.061014);(279.333339,0.086209);(280.124352,0.083467);(281.140727,0.523128);(282.083339,0.112653);(282.333339,0.097258);(283.248205,0.46218);(284.280275,0.067685);(285.171438,0.18935);(286.147164,0.148542);(287.164889,0.253499);(287.583339,0.066644);(288.12987,0.215816);(289.137009,0.415466);(290.127438,0.225478);(291.175911,0.061032);(293.235841,0.107028);(295.083339,0.102614);(295.333339,0.104885);(296.182243,0.115956);(297.083339,0.22475);(297.333339,0.247057);(298.135828,0.092614);(299.182105,0.178979);(300.333339,0.102745);(301.149348,0.348728);(302.080493,0.070315);(303.133875,0.153418);(303.416673,0.070873);(307.136088,0.061025);(309.197715,0.137336);(310.166673,0.053444);(310.916673,0.08032);(311.254903,0.258455);(312.159644,0.087455);(313.181522,0.614335);(314.08334,0.073789);(314.33334,0.066505);(315.164073,0.333521);(316.141789,0.115228);(317.08334,0.087215);(317.33334,0.066117);(319.143729,0.211143);(320.140469,0.072504);(321.21807,0.421758);(322.000007,0.044754);(323.236501,0.135531);(324.339976,0.37794);(325.241569,0.419393);(326.238037,0.189773);(327.224042,0.755165);(328.226659,0.167178);(329.238484,0.936534);(330.124709,0.187222);(331.216205,0.144662);(335.08334,0.04987);(336.296643,0.051639);(337.278636,0.21434);(337.83334,0.045366);(338.315069,0.349924);(339.212284,0.812556);(340.202226,0.325912);(341.237568,8.570102);(342.165208,0.188652);(343.213369,0.472992);(344.237031,0.177276);(345.239525,0.156317);(347.166674,0.060811);(349.083341,0.05467);(349.176956,0.058998);(351.288733,0.053853);(352.250008,0.081871);(353.166674,0.103253);(353.253146,0.103253);(354.374617,0.262993);(355.210909,0.349576);(356.257365,0.333119);(357.212983,5.0022);(358.148024,0.545468);(359.208318,0.472827);(360.166646,0.068822);(361.166674,0.069251);(363.083341,0.12653);(363.333341,0.120658);(364.333341,0.050896);(365.216598,0.956737);(368.214445,0.13521);(369.158901,1.041983);(370.289227,0.176389);(371.185247,0.90933);(372.166675,0.306549);(372.416675,0.186819);(373.182422,0.953981);(374.152229,0.736226);(375.250008,0.051136);(378.583342,0.119997);(378.916675,0.083915);(379.166675,0.112095);(379.813396,0.044157);(381.10628,0.06258);(382.319916,0.595043);(383.218531,3.223353);(384.225806,0.197971);(384.583342,0.050463);(385.143993,0.296557);(386.117176,4.536289);(387.110861,0.416713);(391.666675,0.076885);(401.083342,0.053176);(401.333342,0.043548) | |
| LC-MS/MS | Linear Ion Trap | positive | Not Available | View Spectrum | (313.622139,0.648742);(324.416673,2.24378);(325.416673,1.336363);(326.416673,0.825164);(327.582066,2.850495);(328.58334,0.821996);(341.500007,1.715979);(342.59482,28.232684);(355.554186,14.824174);(357.416674,2.981542);(359.581407,3.716012);(369.500008,1.240462);(370.599782,3.834958);(371.416675,1.412966);(371.750008,1.472167);(373.434957,99.581033);(374.416675,28.82104);(388.199398,100.0);(389.000009,28.564987);(403.416676,0.601318);(404.217416,10.134122);(405.166676,1.571211) | |
| LC-MS/MS | Linear Ion Trap | positive | Not Available | View Spectrum | (313.514475,0.632511);(324.503035,2.301894);(325.416673,1.050173);(326.500007,0.71998);(327.504286,2.397742);(341.416674,1.510482);(342.514848,26.796573);(355.47391,15.581507);(357.416674,2.659924);(358.250008,0.624269);(359.502865,3.64804);(360.416674,0.634745);(369.500008,1.071753);(370.538188,3.787228);(371.416675,1.213259);(373.414666,99.749768);(374.416675,24.500402);(388.192124,100.0);(389.083342,27.21093) | |
| LC-MS/MS | Linear Ion Trap | positive | Not Available | View Spectrum | (313.598384,0.520015);(324.592347,1.869265);(325.500007,1.273936);(326.166673,0.725781);(326.500007,0.864564);(327.601147,2.297946);(328.416673,1.12268);(341.583341,1.335078);(342.602109,20.061826);(343.333341,9.505336);(346.000007,0.77681);(346.666674,0.50512);(355.567719,11.38485);(356.333341,5.501927);(357.500008,3.037173);(358.333341,1.273801);(359.623798,3.019512);(360.250008,1.574048);(360.500008,1.431853);(369.666675,0.908858);(370.583341,2.971597);(371.583341,2.023969);(373.55149,99.733494);(374.250008,46.197675);(388.31465,100.0);(389.083342,34.759989);(404.311353,32.12844) | |
| LC-MS/MS | Linear Ion Trap | positive | Not Available | View Spectrum | (324.840461,1.670679);(325.750007,0.785935);(326.58334,0.523795);(327.70674,1.931044);(342.721153,20.394278);(355.672652,11.827876);(357.666674,1.989353);(359.704267,2.963496);(369.833341,0.972031);(370.772015,3.024184);(373.525584,99.52912);(374.416675,24.334355);(388.214607,100.0);(389.000009,26.0204) | |
| LC-MS/MS | Linear Ion Trap | positive | Not Available | View Spectrum | (324.468738,1.811656);(325.464115,0.536642);(327.441854,1.73621);(341.416674,1.096827);(342.443581,19.986301);(343.500007,1.820277);(355.403318,11.87579);(356.500008,0.676557);(357.422974,1.675525);(359.425698,2.673473);(369.462957,0.817613);(370.452674,2.811636);(371.459217,0.618084);(373.379366,99.954871);(374.339455,9.752882);(388.197143,100.0);(389.083342,13.02994) | |
| LC-MS/MS | Linear Ion Trap | positive | Not Available | View Spectrum | (324.517995,1.880224);(325.480236,0.633729);(327.500319,1.988521);(341.500007,1.195529);(342.504888,23.343689);(343.500007,2.052862);(355.434691,12.749224);(356.500008,0.894848);(357.475684,1.914289);(359.459775,2.922266);(369.5267,0.888177);(370.497572,3.118105);(371.500008,0.683826);(373.398347,99.873729);(374.335427,11.329185);(388.188675,100.0);(389.083342,14.419549) | |
| LC-MS/MS | Linear Ion Trap | positive | Not Available | View Spectrum | (342.806293,1.591078);(355.787918,0.802098);(373.796618,9.343306);(388.836553,27.272995);(403.434779,100.0) | |
| LC-MS/MS | Linear Ion Trap | positive | Not Available | View Spectrum | (324.58334,1.26033);(325.500007,0.723488);(327.701581,1.745552);(342.747886,14.857761);(355.699835,9.064017);(357.799976,1.363437);(359.756424,2.292908);(369.666675,0.719285);(370.820553,2.285053);(373.70071,96.740815);(375.500008,0.523166);(375.916675,0.692531);(388.388726,100.0);(389.333342,1.834506);(403.250009,83.539289);(404.166676,73.169294) | |
| LC-MS/MS | Linear Ion Trap | positive | Not Available | View Spectrum | (324.463893,1.844558);(325.478333,0.573092);(327.432949,1.844489);(341.416674,1.08939);(342.442477,20.958217);(343.500007,1.984297);(355.403592,11.806807);(356.416674,0.742277);(357.441812,1.688961);(359.432373,2.704538);(369.472986,0.819625);(370.458698,2.969633);(371.583341,0.580026);(373.382801,99.798503);(374.356745,10.472596);(388.189274,100.0);(389.083342,13.713378) | |
| LC-MS/MS | Not Available | positive | Not Available | View Spectrum | 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| |
| LC-MS/MS | Not Available | positive | Not Available | View Spectrum | (67.246788,0.326728);(88.994781,0.248597);(116.260773,0.38355);(123.642944,0.298317);(128.921036,0.340933);(149.618378,0.404858);(158.363098,0.2557);(167.781281,0.284111);(178.087769,0.269906);(205.991776,0.340933);(233.004562,0.362242);(234.010513,0.291214);(242.04921,0.291214);(253.429413,0.319625);(259.539703,0.319625);(267.923737,0.38355);(268.057312,0.284111);(272.119293,0.326728);(273.125336,0.348036);(308.079681,0.312522);(310.368591,0.262803);(312.057434,0.305419);(323.048462,0.518503);(335.050232,0.532708);(336.061951,0.277008);(337.030334,0.355139);(339.045807,0.284111);(352.05835,0.262803);(359.33551,0.340933);(365.150116,0.312522);(365.408752,0.362242);(370.494019,0.298317);(371.344971,0.38355);(377.067078,0.291214);(377.104828,0.454578);(377.661591,0.305419);(380.046936,0.674764);(381.058807,0.468783);(382.072083,0.269906);(385.905884,0.269906);(394.110474,0.326728);(394.938965,0.284111);(395.073883,13.303502);(395.19809,0.312522);(395.671051,0.298317);(395.896729,0.248597);(396.035217,0.2557);(396.077332,3.380922);(396.211853,0.177569);(397.078339,1.22878);(398.530609,0.2557);(398.619354,0.184672);(400.993866,0.340933);(403.045929,0.312522);(403.360748,0.2557);(405.105438,0.2557);(405.174866,0.319625);(409.048767,0.38355);(410.095551,6.527452);(410.226837,0.234392);(411.100708,1.946161);(412.100372,0.205981);(412.146088,0.269906);(416.395508,0.369344);(419.125122,0.312522);(420.809631,0.298317);(422.669617,0.227289);(423.369354,0.262803);(424.019867,0.262803);(424.988495,0.248597);(425.031586,0.241494);(425.121674,100.0);(425.338043,0.340933);(425.542603,0.298317);(425.658447,0.227289);(425.700409,0.227289);(425.925476,0.376447);(426.049194,0.170467);(426.124725,21.343845);(426.226105,0.213083);(427.126434,5.589886);(427.194672,0.369344);(427.33313,0.227289);(428.127655,0.475886);(428.241516,0.284111);(428.307373,0.227289);(428.520294,0.2557);(428.871704,0.205981);(429.185455,0.198878);(429.684998,0.170467);(429.949158,0.248597);(433.847504,0.248597);(434.087463,0.284111);(443.13269,1.058314);(444.120026,0.461681);(466.144257,0.284111);(467.16391,0.269906);(540.048523,0.2557);(685.782715,0.2557) | |
| LC-MS/MS | Not Available | positive | Not Available | View Spectrum | 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2);(547.544434,0.155482);(560.281189,0.155482);(562.002136,0.136824);(568.622681,0.136824);(575.98877,0.074632);(580.722778,0.17414);(586.680786,0.192798);(592.669189,0.093289);(602.053101,0.08707);(609.646667,0.093289);(621.01239,0.180359);(621.533142,0.105728);(632.042297,0.074632);(635.605042,0.111947);(636.147095,0.105728);(641.514893,0.161702);(646.32312,0.055974);(649.393188,0.062193);(649.930969,0.062193);(651.560791,0.149263);(652.013062,0.055974);(655.97821,0.124386);(660.95282,0.136824);(673.833191,0.055974);(699.608826,0.105728);(702.206665,0.099509);(707.676208,0.099509);(708.205811,0.118167);(708.603149,0.17414);(747.835754,0.155482);(759.002686,0.074632);(760.450989,0.099509);(760.75293,0.074632);(781.626282,0.130605);(786.210022,0.192798);(787.382446,0.186579);(791.425659,0.155482);(792.120117,0.111947);(802.895264,0.136824);(807.198547,0.167921);(813.294739,0.093289);(817.420898,0.111947);(854.962158,0.099509);(856.685669,0.130605);(860.400696,0.093289);(861.451904,0.118167);(863.813599,0.08707);(873.975281,0.17414);(874.340149,0.136824);(879.774902,0.105728);(910.003113,0.099509);(917.921875,0.08707);(921.217346,0.080851);(929.257446,0.167921);(947.990051,0.068412);(957.303284,0.124386);(971.736877,0.124386);(1002.767761,0.161702);(1064.85022,0.055974);(1070.781982,0.136824);(1079.030396,0.074632);(1084.785034,0.099509);(1103.370239,0.155482);(1127.660767,0.17414);(1180.595703,0.130605);(1192.951538,0.180359);(1207.245239,0.161702);(1239.112793,0.043535);(1247.640137,0.111947);(1268.423584,0.136824);(1295.167114,0.149263);(1343.334473,0.080851);(1350.288452,0.099509);(1351.297974,0.062193);(1365.588379,0.186579);(1379.769165,0.136824);(1429.305176,0.111947);(1488.61731,0.062193);(1498.740601,0.049754) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (373.0888,6.97);(388.1127,4.29);(403.1361,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (163.07323,1.01);(165.04512,1.15);(183.02533,2.47);(211.02318,5.34);(258.05374,1.91);(299.09152,2.12);(301.07043,5.13);(312.06104,2.15);(313.06836,2.0);(315.04807,2.02);(324.09702,2.04);(327.08765,22.27);(329.06784,2.83);(330.07419,7.76);(341.10291,1.61);(342.10931,10.87);(343.0834,1.67);(345.0957,8.64);(355.08414,26.79);(357.0968,2.53);(358.07074,12.02);(359.10983,2.99);(369.09271,1.5);(370.10178,2.0);(371.94266,2.51);(373.09653,100.0);(387.10464,3.57);(388.11865,55.03);(401.8912,2.28);(403.13849,66.71) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (327.086,3.91);(342.1099,2.73);(355.0809,5.9);(358.0698,1.43);(359.1126,1.14);(373.0928,84.62);(387.1073,1.03);(388.1163,27.49);(403.1402,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (127.038,4.36);(137.0258,1.53);(162.0662,1.76);(163.0749,5.9);(165.0482,8.32);(168.0044,2.39);(169.0108,1.15);(175.073,1.1);(183.0282,22.51);(193.0126,3.68);(211.0231,22.11);(231.065,2.54);(244.0706,3.34);(246.0896,1.17);(257.0795,1.71);(258.0514,7.49);(259.0597,6.85);(272.0656,1.37);(274.0806,2.31);(283.0617,1.07);(284.0681,2.25);(286.0758,1.04);(287.0551,1.34);(297.0572,1.27);(299.0875,4.35);(301.0706,22.03);(311.0585,1.57);(312.0627,7.55);(313.0698,9.35);(315.0501,7.53);(325.0418,1.53);(327.0852,18.72);(328.0577,1.41);(329.0645,12.32);(330.0719,19.45);(339.0525,1.48);(343.0547,5.23);(345.0959,10.5);(353.0665,1.34);(355.0811,5.9);(357.0618,6.1);(358.0672,18.55);(373.0909,100.0);(387.1036,1.39) | |
| LC-MS/MS | LC-ESI-Q | Positive | high | View Spectrum | (213.24,0.022);(327.087,0.04);(355.082,0.052);(357.097,0.014);(358.066,0.015);(373.091,0.809);(388.115,0.171);(403.138,1.0) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (163.073,0.01);(165.045,0.012);(183.025,0.025);(211.023,0.053);(258.054,0.019);(299.092,0.021);(301.07,0.051);(312.061,0.022);(312.098,0.011);(313.068,0.02);(315.048,0.02);(324.097,0.02);(327.088,0.223);(329.068,0.028);(330.074,0.078);(341.103,0.016);(342.109,0.109);(343.083,0.017);(345.096,0.086);(355.084,0.268);(357.07,0.011);(357.097,0.025);(358.071,0.12);(359.11,0.03);(369.093,0.015);(370.102,0.02);(371.943,0.025);(373.097,1.0);(373.886,0.01);(387.105,0.036);(388.119,0.55);(401.891,0.023);(403.138,0.667) | |
| LC-MS/MS | LC-ESI-QFT | Negative | medium | View Spectrum | 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| |
| LC-MS/MS | LC-ESI-QFT | Positive | medium | View Spectrum | (57.07068,0.0244953);(61.01142,0.24145185);(62.014854,0.00273133);(62.019255,0.22601327);(62.929829,0.00254898);(63.007218,0.01114226);(63.022603,0.00254944);(63.998478,0.01165578);(64.015022,0.00962092);(69.070579,0.00086956);(70.958668,0.00117973);(71.086258,0.0278724);(72.937926,0.0025583);(79.021897,0.20823763);(80.025258,0.00266089);(81.017596,0.00802863);(81.070458,0.00106999);(83.08613,0.0009756);(85.101754,0.00242414);(90.948269,0.00103609);(91.057931,0.001411);(95.086121,0.00152437);(105.033905,0.0020512);(114.948667,0.0068073);(121.966636,0.00093074);(125.005778,0.00188631);(128.963965,0.00112377);(132.958482,0.00832357);(133.948859,0.004063);(134.956262,0.01275277);(138.992763,0.00316421);(139.111931,0.00204501);(140.991095,0.00080245);(144.958623,0.00361415);(146.975397,0.0080525);(148.95612,0.00196575);(148.97191,0.12413859);(149.023407,0.14805791);(149.973896,0.00103852);(150.02678,0.01320666);(150.951213,0.06676489);(150.968344,0.0123648);(152.951916,0.00639354);(152.967001,0.00666683);(153.959583,0.00616141);(153.992452,0.00214038);(154.947089,0.00177371);(155.954817,0.00106968);(158.953656,0.08683085);(160.951836,0.04041563);(160.990058,0.00172041);(162.951412,0.01043155);(163.977065,0.0012799);(164.951568,0.00161861);(164.96716,0.00135212);(166.98248,0.02284287);(167.033895,0.00280269);(168.961757,0.02442683);(168.982725,0.00326805);(176.967236,0.00906009);(177.938261,0.00840893);(178.946536,0.00533055);(179.954354,0.00351683);(180.17474,0.00141651);(180.961843,0.0100457);(182.962358,0.0030067);(182.97715,0.00255142);(184.957532,0.00114819);(185.961593,0.02673178);(186.878771,0.01469135);(186.96226,0.00136264);(187.88634,0.00412406);(187.977228,0.00350306);(188.878657,0.00078473);(188.967417,0.00743226);(190.96646,0.05549612);(191.000939,0.00287735);(191.88098,0.00122661);(191.964209,0.00654667);(192.961812,0.9043454);(193.964227,0.04668369);(194.961571,0.0324744);(194.977872,0.00255025);(195.949042,0.00384866);(195.959389,0.00091932);(196.957506,0.02292191);(198.021774,0.00648002);(198.878983,0.00346831);(198.954497,0.00162134);(199.956611,0.00202476);(202.967858,0.00246914);(203.127836,0.00212207);(203.881213,0.00155826);(204.888346,0.00664616);(204.962229,0.09651418);(204.983809,0.00365885);(205.962729,0.01062369);(205.98785,0.02398058);(206.959429,0.00355841);(206.977834,0.08152021);(206.988278,0.00339314);(207.875887,0.00280295);(207.977913,0.00809735);(208.883642,0.00193265);(208.976887,0.0308101);(209.891853,0.00089631);(209.97497,0.00604048);(210.97231,0.50415466);(211.075623,0.00079608);(211.974747,0.02864226);(212.890743,0.00346393);(212.933872,0.0025349);(212.972937,0.07097198);(213.974293,0.00094944);(214.814372,0.00547079);(214.824033,0.00633968);(214.828304,0.00633881);(214.84216,0.00206901);(214.968194,0.03227432);(216.889108,0.0018318);(216.965123,0.0026756);(217.966747,0.00245752);(218.956808,0.00780159);(220.903513,0.00956343);(220.955489,0.00375785);(222.898779,0.07786771);(223.900024,0.00350655);(223.979708,0.00116432);(224.89932,0.0149423);(225.886376,0.00496614);(226.894724,0.00483861);(227.900795,0.00881148);(228.889308,0.00702928);(229.896028,0.07132029);(230.011514,0.00095452);(230.899112,0.00252193);(230.944669,0.0012186);(230.998196,0.00141724);(231.896385,0.00400139);(232.883577,0.02693908);(233.891852,0.0347724);(233.988299,0.00350159);(234.02172,0.01376515);(234.899562,0.06919793);(235.899872,0.00619883);(237.906471,0.00197985);(237.921756,0.00131706);(238.89379,0.00141968);(238.913842,0.01535825);(238.967812,0.00667479);(239.070729,0.00147698);(239.901404,0.02709595);(239.91335,0.00106679);(239.957442,0.00082406);(240.877076,0.00188259);(240.895211,0.00383355);(240.909217,0.12256263);(241.897481,0.00133046);(241.910887,0.0061527);(242.889451,0.00085235);(242.909781,0.03648851);(244.884072,0.01137232);(244.90446,0.01697897);(245.891161,0.01593069);(245.911288,0.00408701);(246.898597,0.05415083);(247.90669,0.04727171);(247.980397,0.00092795);(248.878539,0.01810221);(248.899264,0.01627436);(248.913134,0.0027778);(249.886355,0.00724317);(249.907381,0.00761114);(250.894132,0.10277772);(251.893938,0.0101009);(251.974781,0.00165671);(252.877277,0.0023824);(252.893685,0.01885802);(252.908006,0.00198351);(253.085625,0.00125288);(253.917806,0.002151);(254.88996,0.00215747);(254.901947,0.01605262);(256.89947,0.00687873);(257.891675,0.00521637);(258.899228,0.06108605);(259.899681,0.00713006);(260.899774,0.00322298);(260.916992,0.00221955);(261.88754,0.0022317);(261.90614,0.0197788);(262.877674,0.00299458);(262.895101,0.01359211);(262.914033,0.07664266);(263.901095,0.1530385);(264.90928,0.62063056);(265.911681,0.05469105);(265.991116,0.01593673);(266.891283,0.00439838);(266.90991,0.15626056);(266.924215,0.00693593);(266.993446,0.00102157);(267.8968,0.00104461);(267.911676,0.00972682);(268.887359,0.00407154);(268.904913,0.07366067);(269.891987,0.00769141);(269.906399,0.00494705);(270.900894,0.04949027);(271.901298,0.00835839);(272.900239,0.01083531);(273.886498,0.00596138)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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 | 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| |
| LC-MS/MS | LC-ESI-QFT | Positive | high | View Spectrum | (51.009114,0.00052736);(51.940764,0.03132629);(52.940886,0.00171342);(54.938255,0.00084787);(55.054976,0.00149449);(55.93518,0.04352543);(56.942999,0.00406975);(57.07063,0.00566502);(57.935563,0.01573586);(59.930967,0.00539287);(59.96712,0.00062447);(61.011404,0.37963069);(61.014018,0.00100932);(62.010779,0.0018668);(62.014829,0.0059898);(62.019209,0.14609061);(62.929795,0.08971559);(63.007163,0.01740811);(63.02253,0.00180857);(63.027023,0.00943716);(63.998469,0.01829992);(64.014989,0.00450372);(64.927964,0.04246207);(65.039298,0.00267932);(67.054948,0.00160252);(67.935562,0.001996);(68.943354,0.00696538);(68.963221,0.00327435);(69.070572,0.00058299);(70.942486,0.00146278);(70.958543,0.09519087);(71.086191,0.00164767);(71.929946,0.00510432);(71.959024,0.00084313);(72.937799,0.0730938);(73.945676,0.00088651);(75.946,0.00146576);(79.021837,0.0722296);(79.054853,0.00088082);(81.017573,0.00167513);(81.034157,0.00099752);(81.070488,0.00144284);(83.930365,0.0016702);(84.938167,0.00346321);(85.946004,0.00226402);(86.052108,0.00051089);(86.953272,0.00097316);(86.973636,0.00064295);(87.90703,0.00395278);(88.914874,0.00122434);(88.952977,0.00049456);(88.968995,0.0233976);(89.940377,0.00607396);(90.948253,0.03813551);(91.054736,0.0009582);(92.400671,0.00049246);(93.070376,0.00071007);(93.956438,0.00155547);(95.049591,0.00117712);(98.715946,0.00050417);(98.975795,0.00394932);(101.940766,0.0007682);(102.93028,0.00242726);(102.948444,0.00913426);(103.956401,0.00108753);(104.715536,0.00051754);(104.930745,0.00096111);(104.963737,0.00214733);(105.033907,0.00259083);(105.917428,0.00799225);(106.92553,0.00054161);(106.979407,0.0005874);(107.95084,0.00281713);(108.958631,0.00381739);(114.948214,0.00159777);(116.963896,0.00179126);(116.98593,0.00344221);(117.91729,0.00217525);(118.925113,0.00546079);(118.943285,0.00224249);(119.085892,0.00049501);(119.951087,0.00101138);(120.940796,0.02905973);(121.02865,0.01279926);(121.039767,0.00067789);(121.966382,0.00168916);(122.941088,0.01155814);(123.927789,0.00061452);(124.93644,0.00340141);(125.005747,0.00064898);(125.961191,0.00085748);(128.963936,0.01933603);(130.962948,0.00240067);(130.979464,0.001632);(131.96163,0.00284976);(132.958353,0.08104356);(133.948427,0.01601501);(134.920116,0.00068226);(134.956249,0.0215282);(134.996275,0.00048441);(135.044184,0.00083949);(135.927576,0.00765545);(136.935627,0.00219936);(136.956018,0.00049533);(137.023351,0.00093837);(137.928052,0.00216723);(138.951051,0.01249352);(139.923534,0.00095809);(143.930104,0.01353216);(144.867548,0.00083313);(144.958801,0.01614278);(144.979828,0.00225357);(145.875191,0.00098736);(145.928208,0.00597047);(145.959294,0.00064051);(145.966665,0.01101334);(146.956684,0.00142721);(146.974497,0.07809238);(147.974529,0.00821042);(148.97187,0.31713212);(149.02335,0.05868158);(149.961185,0.00879681);(149.972263,0.00712208);(150.026716,0.00239237);(150.951152,0.0337669);(150.968691,0.10225039);(150.983605,0.00079494);(151.038996,0.00317621);(151.958969,0.00914939);(151.969413,0.0007561);(152.06214,0.00103591);(152.951615,0.01438378);(152.96687,0.01659928);(153.069942,0.00480208);(153.938104,0.00324156);(153.95936,0.03316065);(153.992103,0.00105377);(154.946891,0.00492417);(154.963884,0.00061997);(155.049008,0.00048358);(155.954749,0.01439624);(157.951647,0.00055987);(158.953602,0.0418619);(160.951846,0.0203597);(162.877724,0.00252808);(162.951186,0.00174784);(162.9693,0.000664);(163.885836,0.00113789);(163.977108,0.01630445);(164.967245,0.00057916);(164.977358,0.00081648);(164.986845,0.00241574);(165.069813,0.00314117);(165.885908,0.00052536);(165.938261,0.00691049);(166.982374,0.05779438);(167.033913,0.00102896);(167.971731,0.00266431);(168.056966,0.00219215);(168.96156,0.00839375);(168.983289,0.00147816);(169.064978,0.00480986);(170.880367,0.00122644);(170.962283,0.00398079);(170.978315,0.00056523);(171.080453,0.00053383);(172.957747,0.00135055);(174.981456,0.00411504);(176.979489,0.00049256);(177.938088,0.02623703);(178.892772,0.01709211);(178.908539,0.00192118);(179.891812,0.00049313);(179.954301,0.00088611);(180.888087,0.14180962);(180.961416,0.00156366);(181.064562,0.00062101);(181.88849,0.00485084);(181.987871,0.00096734);(182.072792,0.00063679);(182.888434,0.00996875);(183.080435,0.00401458);(183.94872,0.00125771);(184.883558,0.00384084);(185.949082,0.00573336);(186.877635,0.00709587);(186.935624,0.00086407);(187.885875,0.00053031);(187.94456,0.00160529);(188.857552,0.00046994);(189.865454,0.00093768);(189.886106,0.00135863);(190.872876,0.00458895);(190.966314,0.00125139);(191.880853,0.02777521);(192.888868,0.01274193);(192.961695,0.05654236);(193.064982,0.00270865);(193.879869,0.00112734);(193.88871,0.00052624);(193.953385,0.00058679);(193.964101,0.00150201);(194.072267,0.00055134);(195.08055,0.00102575);(195.875373,0.0025772);(195.948902,0.02904259);(196.051858,0.00247836);(196.883101,0.00141092);(196.903464,0.0010019);(197.875636,0.00670479);(197.89085,0.00988102);(198.865511,0.00077329);(198.898664,0.02382559);(199.871129,0.00159055);(199.890918,0.00141178);(200.898985,0.00127258);(202.873274,0.00089334);(202.893215,0.00224446);(202.976465,0.00136958);(203.881476,0.00446409);(204.888218,0.03219922);(205.880258,0.00188495);(205.987763,0.00476293);(206.867887,0.03691284);(206.888184,0.00331246);(206.977724,0.01108175);(207.044247,0.0006239);(207.875958,0.04601176);(207.896069,0.00205419);(208.883947,0.03042694);(208.953034,0.00099284);(208.975848,0.00081087);(209.874676,0.00257203);(209.891628,0.03991774);(210.067494,0.00115988);(210.881763,0.00060969);(210.899995,0.0142501);(210.972115,0.03246865);(211.075371,0.0075996);(211.871599,0.00077597);(211.890831,0.00122429);(211.907594,0.00064734);(211.974932,0.00055958);(212.878756,0.00116079);(212.890188,0.00281694);(212.972293,0.0010939);(212.996944,0.00198596);(213.885704,0.00543756);(213.906395,0.00061157);(214.893696,0.00592704);(215.88602,0.00111228);(215.901567,0.00859439);(216.888409,0.00296835);(217.902227,0.00130107);(218.86836,0.00502808);(218.90713,0.00131488);(219.876818,0.00159774);(220.78596,0.00071551);(220.797783,0.00203361);(220.884499,0.00732737);(220.90333,0.08875728);(221.891682,0.00054398);(221.901867,0.01030217);(222.067702,0.00113285);(222.898548,0.68427489);(223.900161,0.03865728);(224.047025,0.00102055);(224.878656,0.04272923);(224.898791,0.05310385);(225.886627,0.0621277);(225.898651,0.00083448);(226.895148,0.02148336);(227.900706,0.00250453);(228.890305,0.00514665);(229.895821,0.03687469);(230.867795,0.00171241);(230.971251,0.00840798);(231.896084,0.00269528);(231.994288,0.00321745);(232.883313,0.00966978);(232.90407,0.00363881);(232.969511,0.00197313);(233.891478,0.0308024);(234.899237,0.12561919);(235.898455,0.01138569);(236.897602,0.00245744);(236.91827,0.00273725);(237.886241,0.00167536);(237.906229,0.00526249);(237.921372,0.0028676);(238.062374,0.00357578);(238.893226,0.00462573);(238.913807,0.12783082);(239.070161,0.00470135);(239.886205,0.00565605);(239.901259,0.0390236);(239.913391,0.01387925);(240.078023,0.00848855);(240.909092,1.0);(241.881454,0.00099273);(241.910632,0.06280267);(242.909603,0.12384398);(242.98638,0.00463508);(243.909657,0.00296214);(244.883922,0.01386853);(244.904898,0.0425678);(244.985216,0.00077975);(245.912598,0.00286557);(246.883438,0.00188313);(246.902718,0.00610324);(247.906476,0.02688247);(248.878309,0.06223663);(248.900738,0.00239001);(249.878658,0.00523508);(249.907744,0.00053899);(250.879165,0.00063992);(250.89397,0.03050599);(251.894331,0.00066499);(252.041545,0.00799047);(252.893863,0.00064108);(252.909566,0.00320776);(253.085736,0.00071029);(253.902691,0.00108321);(253.917372,0.01720257);(254.918051,0.00068019);(255.896328,0.00244846);(255.917853,0.00083987);(257.001961,0.00211994);(257.896523,0.00418053);(258.865201,0.00058152);(259.892161,0.00118642);(259.98907,0.00171728);(260.820233,0.00095776);(260.899696,0.00072703);(262.819763,0.00052283);(262.894553,0.01760813);(262.912357,0.00106445);(263.901159,0.00732186);(263.925152,0.00183749);(264.894048,0.00079552);(264.909152,0.01510536);(266.889038,0.02215152);(266.908722,0.0008881);(266.925117,0.00642142);(267.064803,0.00050051);(267.889408,0.00150232);(268.90471,0.00120534);(269.820523,0.00269709);(274.893946,0.00050695);(275.012712,0.00303911);(275.811096,0.0011676);(275.902108,0.00493705);(276.819154,0.0037255);(276.909511,0.00268466);(277.822578,0.00088637);(277.917528,0.00128036);(278.817923,0.00215813);(279.065272,0.00151944);(279.825383,0.00097725);(279.896402,0.00419077);(279.91627,0.0042157);(280.036664,0.00051236);(280.813346,0.02088394);(280.965629,0.00233342);(281.080714,0.00871418);(281.821432,0.00884534);(281.896193,0.00201065);(281.91168,0.05176439);(281.99728,0.00274619);(282.084319,0.00094103);(282.812963,0.00057969);(282.919289,0.01079078);(283.09625,0.00267544);(283.820541,0.0006352);(284.807391,0.00469016);(284.919656,0.00063964);(285.815901,0.006871);(285.991502,0.00047411);(286.823063,0.00097404);(287.814529,0.00226041);(287.831048,0.01018784);(287.984373,0.00252509);(288.838186,0.0014258);(289.982662,0.00104463);(291.806005,0.00259411);(291.896878,0.00152494);(292.813461,0.00707158);(293.82076,0.00053089);(294.812092,0.00195365);(294.828672,0.00223608);(295.820867,0.00064501);(295.927984,0.00671321);(296.808056,0.01320947);(297.816244,0.01570861);(297.835304,0.0006595);(297.906827,0.00092035);(297.991998,0.00841023);(298.817386,0.00050465);(298.976511,0.00199462);(298.994438,0.00052786);(299.815675,0.00082692);(300.821992,0.00165456);(300.83905,0.00084887);(300.875804,0.00166712);(300.976298,0.00089092);(301.810702,0.00109355);(302.817652,0.01185995);(303.007877,0.00180688);(304.816977,0.00101103);(305.821415,0.00047427);(306.829053,0.00370546);(306.919842,0.00106753);(308.808926,0.00576435);(308.936585,0.00253772);(309.816173,0.00224722);(309.992127,0.00079367);(310.82323,0.0021214);(310.843687,0.00388078);(311.000398,0.00090653);(311.830949,0.00449848);(311.971125,0.00989911);(312.820009,0.00185767);(312.838754,0.03165779);(312.97601,0.00061467);(313.810864,0.00263194);(313.83885,0.00077249);(314.839479,0.0029598);(315.98099,0.00077803);(316.002164,0.00740245);(316.814143,0.00128652);(316.834907,0.00136682);(317.82149,0.00162601);(317.840697,0.00284345);(318.829011,0.00415307);(319.002442,0.00460225);(319.836233,0.02082429);(320.010152,0.00948029);(320.83258,0.00054509);(321.836,0.00146754);(322.008512,0.0032799);(322.823805,0.00920635);(323.831586,0.00840229);(324.839089,0.00154503);(325.015352,0.0030145);(325.830482,0.00341458);(325.986888,0.00309104);(326.818157,0.00770373);(326.993563,0.00068575);(327.82617,0.02666887);(328.832948,0.00415497);(329.010614,0.00091087);(329.824394,0.00253453);(330.830842,0.00129515);(331.002476,0.00542926);(331.821774,0.00052991);(333.000942,0.00225394);(333.816265,0.00109256);(334.823641,0.00244075);(335.85101,0.00058587);(336.83908,0.00592137);(337.846749,0.01085318);(338.818955,0.00246544);(340.974056,0.00103346);(341.01048,0.01615006);(342.013912,0.00165051);(342.832446,0.00469585);(343.997752,0.00295076);(344.828673,0.02960858);(345.832,0.00169198);(346.82625,0.00064602);(347.83376,0.00204764);(348.004763,0.00203864);(348.839153,0.0009591);(349.013108,0.01087337);(351.011435,0.00292386);(353.842083,0.00119127);(354.088809,0.00494169);(354.989753,0.00214201);(358.984465,0.02065201);(359.021405,0.00865375);(359.988612,0.00259702);(360.838745,0.00213587);(363.027895,0.00106179);(364.834099,0.0015597);(365.841921,0.00220162);(367.840821,0.00159247);(369.005502,0.00184886);(369.745809,0.00091659);(369.836413,0.01866961);(370.839597,0.00082367);(371.837214,0.0007043);(376.995207,0.00742148);(380.737617,0.00059596);(383.723137,0.00058082);(383.851794,0.00050983);(384.860424,0.00105121);(385.738897,0.00060973);(387.756498,0.00127908);(387.847015,0.00240312);(406.845657,0.00305795) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (373.089,0.07);(388.113,0.043);(403.136,1.0) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (327.086,0.039);(342.11,0.027);(355.081,0.059);(358.07,0.014);(359.113,0.011);(373.093,0.846);(387.107,0.01);(388.116,0.275);(403.14,1.0) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | high | View Spectrum | (127.038,0.044);(137.026,0.015);(162.066,0.018);(163.075,0.059);(165.048,0.083);(168.004,0.024);(169.011,0.012);(175.073,0.011);(183.028,0.225);(193.013,0.037);(211.023,0.221);(231.065,0.025);(244.071,0.033);(246.09,0.012);(257.08,0.017);(258.051,0.075);(259.06,0.068);(272.066,0.014);(274.081,0.023);(283.062,0.011);(284.068,0.023);(286.076,0.01);(287.055,0.013);(297.057,0.013);(299.088,0.044);(301.071,0.22);(311.058,0.016);(312.063,0.076);(313.07,0.094);(315.05,0.075);(325.042,0.015);(327.085,0.187);(328.058,0.014);(329.064,0.123);(330.072,0.194);(339.052,0.015);(343.055,0.052);(345.096,0.105);(353.066,0.013);(355.081,0.059);(357.062,0.061);(358.067,0.186);(373.091,1.0);(387.104,0.014) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (57.03403978,0.0541115479);(59.04968984,0.0075976744);(81.03403978,0.0077449494);(83.04968984,0.0032232157);(87.04460446,0.0012565018);(107.0496898,0.0002770487);(113.0602545,0.1489517248);(133.0653399,0.0011408316);(137.0602545,0.0003311224);(163.0759046,0.1983820073);(211.0606485,0.0044072172);(241.0712131,0.6892690453);(261.0762985,0.0006859176);(261.0762985,0.0003813841);(291.0868632,0.1383144386);(315.0868632,0.0483133676);(315.0868632,0.0053932809);(317.1025133,0.0258544001);(317.1025133,0.0003404022);(331.0817778,0.0007107833);(343.1181633,0.0255348509);(343.1181633,0.0047451998);(345.0974279,0.3317704006);(347.1130779,0.1578907889);(347.1130779,0.0057520574);(347.1130779,0.2118456216);(357.0974279,0.0201858688);(373.128728,2.010284289);(373.128728,1.741523422);(377.1236426,0.2997400943);(403.1392927,93.85404055) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,0.0050962187);(51.0234751,0.0143010904);(57.03403978,0.1354298199);(59.04968984,0.2068844731);(81.03403978,0.0265499641);(83.04968984,0.0042036487);(113.0602545,0.1131835335);(133.0653399,0.0111194692);(163.0759046,0.4251940886);(211.0606485,0.0251675192);(241.0712131,1.21172767);(261.0762985,0.0095698022);(261.0762985,0.0057604517);(287.0919486,0.0204275515);(287.0919486,0.0058043475);(291.0868632,0.5686699749);(315.0868632,0.2522973372);(315.0868632,0.0402569606);(317.1025133,0.5272661851);(317.1025133,0.00718584);(343.1181633,0.2967037457);(343.1181633,0.0531502633);(345.0974279,1.347483454);(347.1130779,0.4317178383);(347.1130779,0.0150357892);(347.1130779,0.3404908596);(357.0974279,0.0868896604);(373.128728,4.203064932);(373.128728,3.628953751);(377.1236426,0.5648045819);(403.1392927,85.41560918) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.0234751,1.667918456);(77.03912516,1.094154619);(81.03403978,2.07338549);(83.04968984,0.8821262859);(107.0496898,0.9092913589);(113.0602545,1.201431465);(133.0653399,3.116773206);(137.0602545,0.7544351261);(163.0759046,5.745561998);(211.0606485,8.550656275);(241.0712131,10.7533922);(261.0762985,0.8775119471);(267.0868632,0.5272929274);(287.0919486,3.861527002);(287.0919486,0.9127153116);(291.0868632,2.253760139);(315.0868632,4.593325984);(315.0868632,1.726950046);(317.1025133,5.054818998);(331.0817778,0.5163000553);(343.1181633,7.061035178);(343.1181633,1.505118187);(345.0974279,2.272490237);(347.1130779,2.321991577);(347.1130779,1.956437987);(347.1130779,1.951300349);(357.0974279,3.758659124);(373.128728,9.093459208);(373.128728,8.856730883);(377.1236426,1.265017415);(403.1392927,2.884430961) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (29.00273965,0.0092007011);(31.01838972,0.0001825957);(41.00273965,0.0005856848);(55.01838972,0.0355814729);(57.03403978,0.0308663506);(79.01838972,0.0003740965);(81.03403978,0.0003981776);(85.0289544,0.0282570504);(111.0446045,0.0559018778);(131.0496898,0.0010213056);(135.0446045,0.0008194613);(161.0602545,0.265556717);(209.0449984,0.003512185);(239.0555631,0.6361556509);(285.0762985,0.0003506698);(289.0712131,0.0056647815);(313.0712131,0.0042125585);(315.0868632,0.0206841078);(315.0868632,0.0003039503);(329.0661278,0.0006045114);(329.0661278,0.0001817535);(341.1025133,0.026163035);(341.1025133,0.0701480925);(341.1025133,0.020559012);(343.0817778,0.019328559);(345.0974279,0.1322259922);(355.0817778,0.0476423144);(371.1130779,1.183182034);(371.1130779,1.412737557);(375.1079926,0.6382810572);(401.1236426,95.34931669) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (29.00273965,0.0668556543);(31.01838972,0.0871285781);(55.01838972,0.545456849);(57.03403978,0.2873852249);(79.01838972,0.02130691);(81.03403978,0.0341970731);(85.0289544,0.0414135873);(105.0340398,0.0236849798);(111.0446045,0.4858982371);(161.0602545,0.4668100979);(209.0449984,0.0538517222);(239.0555631,1.29909012);(259.0606485,0.2266110481);(265.0712131,0.0359032079);(285.0762985,0.0787016066);(289.0712131,0.2399291628);(313.0712131,2.011326483);(315.0868632,2.647835237);(315.0868632,0.1171765634);(329.0661278,0.6290706778);(329.0661278,0.1923721614);(341.1025133,0.6049691707);(341.1025133,1.438008607);(341.1025133,0.3291413258);(343.0817778,14.52291978);(345.0974279,6.812931375);(355.0817778,0.5324814269);(371.1130779,5.555451349);(371.1130779,5.131234333);(375.1079926,1.129640153);(401.1236426,54.35121729) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (55.01838972,2.872578912);(75.0234751,1.009386565);(81.03403978,0.5991244486);(85.0289544,0.8279850196);(103.0183897,0.9780591273);(105.0340398,1.960544855);(131.0496898,1.519841159);(135.0446045,0.4242944849);(161.0602545,1.592037124);(209.0449984,2.62560308);(239.0555631,6.785188471);(259.0606485,0.4174065799);(259.0606485,14.49929663);(265.0712131,0.5961745777);(285.0762985,0.7926518456);(285.0762985,4.937624353);(289.0712131,4.670031357);(313.0712131,10.75112399);(315.0868632,6.928271205);(315.0868632,1.344080932);(329.0661278,2.176499167);(329.0661278,0.6583389805);(341.1025133,2.850375967);(341.1025133,5.44842207);(341.1025133,0.871702485);(343.0817778,5.792855821);(345.0974279,5.976068884);(355.0817778,1.29904519);(371.1130779,4.890693831);(371.1130779,2.37606148);(401.1236426,1.528631402) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (386.10071,5.0);(401.12418,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (239.0561,10.0);(358.10579,69.0);(386.10071,55.0);(401.12418,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (403.13874,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (360.12035,1.0);(388.11526,11.0);(403.13874,100.0) | |
| 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);(315.1227,9.0);(317.10196,17.0);(329.10196,85.0);(342.10978,41.0);(360.12035,100.0);(387.10744,47.0);(388.11526,35.0);(403.13874,15.0) |
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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Nobiletin | Nobiletin | human rat | plasma, urine | unchanged | 3h-5h | <20 nmol/L | No data | C21H22O8 | 402.131467668 | Publications | |||
| Nobiletin | 5'-Demethylnobiletin | rat | urine | host-gut microbiota co-metabolite | No data | No data | <1% | C20H20O8 | 388.115817604 | Publications | |||
| Nobiletin | 3'-Demethylnobiletin | rat | urine | host-gut microbiota co-metabolite | No data | No data | <1% | C20H20O8 | 388.115817604 | Publications | |||
| Nobiletin | 4'-Demethylnobiletin | rat | urine | host-gut microbiota co-metabolite | No data | No data | 5-10% | C20H20O8 | 388.115817604 | Publications | |||
| Nobiletin | 3′,4′-didemethylnobiletin | rat | urine | host-gut microbiota co-metabolite | No data | No data | <1% | C19H18O8 | 374.10016754 | Publications | |||
| Nobiletin | 4′,5′-didemethylnobiletin | rat | urine | host-gut microbiota co-metabolite | No data | No data | <1% | C19H18O8 | 374.10016754 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|