precursor metabolite

Showing entry for Curcumin

Identification

PhytoHub ID
PHUB001408
Name
Curcumin
Systematic Name
Curcumin
Synonyms
  • Diferaloylmethane
CAS Number
458-37-7
Average Mass
368.385
Monoisotopic Mass
368.125988364
Chemical Formula
C21H20O6
IUPAC Name
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
InChI Key
VFLDPWHFBUODDF-FCXRPNKRSA-N
InChI Identifier
InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
SMILES
COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.75e-03 g/l
LogS (ALOGPS)
-4.81
LogP (ALOGPS)
3.62
Hydrogen Acceptors
6
Hydrogen Donors
2
Rotatable Bond Count
8
Polar Surface Area
93.06
Refractivity
103.8106
Polarizability
38.12302565421615
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.355207917841695
pKa (strongest acidic)
9.08319712281597
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Miscellaneous polyphenols
Sub-class
Not Available

Taxonomy as Metabolite

Metabolite Family
(Poly)phenol metabolites
Metabolite Class
Miscellaneous polyphenol metabolites
Metabolite Sub-class
Curcuminoid metabolites

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
CurcuminPolyphenolsMiscellaneous polyphenolsNot AvailableShow Food Phytochemical
Dihydro-resveratrol-3-O-sulfate(Poly)phenol metabolitesStilbene metabolitesNot AvailableShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Diarylheptanoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Linear diarylheptanoids
Direct Parent Name
Curcuminoids
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Acryloyl compounds", "Alkyl aryl ethers", "Anisoles", "Beta-diketones", "Enones", "Hydrocarbon derivatives", "Hydroxycinnamic acids and derivatives", "Ketones", "Methoxybenzenes", "Methoxyphenols", "Organic oxides", "Phenoxy compounds", "Styrenes"]
External Descriptor Annotations
["aromatic ether", "beta-diketone", "diarylheptanoid", "enone", "polyphenol"]
Substituent Names
["1,3-dicarbonyl compound", "1,3-diketone", "1-hydroxy-2-unsubstituted benzenoid", "Acryloyl-group", "Alkyl aryl ether", "Alpha,beta-unsaturated ketone", "Anisole", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Curcumin", "Enone", "Ether", "Hydrocarbon derivative", "Hydroxycinnamic acid or derivatives", "Ketone", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenol ether", "Phenoxy compound", "Styrene"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
GC-MSEI-BpositiveNot AvailableView Spectrum(18.0,21.3);(97.0,2.5);(107.0,4.8);(109.0,0.8);(117.0,6.9);(124.0,16.2);(129.0,2.3);(131.0,1.35);(135.0,17.3);(137.0,37.5);(138.0,6.0);(145.0,49.3);(146.0,0.81);(147.0,16.3);(148.0,1.7);(149.0,8.0);(150.0,4.36);(151.0,9.1);(159.0,6.4);(160.0,4.9);(161.0,1.44);(162.0,6.7);(163.0,8.7);(164.0,7.5);(174.0,1.19);(175.0,22.9);(176.0,10.4);(177.0,99.99);(178.0,1.78);(184.0,3.7);(190.0,86.4);(191.0,53.7);(192.0,4.4);(193.0,8.0);(194.0,1.7);(201.0,6.0);(202.0,1.04);(203.0,7.6);(204.0,5.0);(216.0,2.8);(217.0,2.36);(218.0,8.6);(219.0,3.5);(226.0,22.2);(227.0,0.8);(228.0,7.8);(230.0,6.7);(231.0,7.4);(232.0,2.11);(233.0,3.6);(244.0,19.0);(245.0,2.5);(265.0,0.8);(270.0,4.4);(271.0,2.6);(272.0,21.9);(285.0,0.87);(307.0,2.7);(319.0,6.0);(320.0,11.6);(321.0,0.25);(322.0,1.8);(326.0,8.0);(333.0,3.3);(335.0,1.16);(337.0,1.6);(349.0,13.6);(350.0,84.9);(351.0,2.59);(352.0,8.4);(368.0,57.2);(369.0,15.1);(370.0,5.1)
GC-MSEI-BpositiveNot AvailableView Spectrum(18.0,21.3);(97.0,2.5);(107.0,4.8);(109.0,0.8);(117.0,6.9);(124.0,16.2);(129.0,2.3);(131.0,1.35);(135.0,17.3);(137.0,37.5);(138.0,6.0);(145.0,49.3);(146.0,0.81);(147.0,16.3);(148.0,1.7);(149.0,8.0);(150.0,4.36);(151.0,9.1);(159.0,6.4);(160.0,4.9);(161.0,1.44);(162.0,6.7);(163.0,8.7);(164.0,7.5);(174.0,1.19);(175.0,22.9);(176.0,10.4);(177.0,99.99);(178.0,1.78);(184.0,3.7);(190.0,86.4);(191.0,53.7);(192.0,4.4);(193.0,8.0);(194.0,1.7);(201.0,6.0);(202.0,1.04);(203.0,7.6);(204.0,5.0);(216.0,2.8);(217.0,2.36);(218.0,8.6);(219.0,3.5);(226.0,22.2);(227.0,0.8);(228.0,7.8);(230.0,6.7);(231.0,7.4);(232.0,2.11);(233.0,3.6);(244.0,19.0);(245.0,2.5);(265.0,0.8);(270.0,4.4);(271.0,2.6);(272.0,21.9);(285.0,0.87);(307.0,2.7);(319.0,6.0);(320.0,11.6);(321.0,0.25);(322.0,1.8);(326.0,8.0);(333.0,3.3);(335.0,1.16);(337.0,1.6);(349.0,13.6);(350.0,84.9);(351.0,2.59);(352.0,8.4);(368.0,57.2);(369.0,15.1);(370.0,5.1)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(122.0362272,0.8221152522);(124.0518764,1.02917625);(134.0362272,0.8621414296);(135.0440518,2.380057725);(136.0518764,2.147833691);(137.059701,1.970275016);(138.0675256,0.7755984568);(147.0440518,1.629559086);(148.0518764,2.281509658);(149.059701,4.073024951);(150.0675256,2.86085159);(151.0753502,1.843868892);(175.0389659,1.076331037);(176.0467905,1.287089085);(177.0546151,20.60477118);(178.0580135,2.357475931);(178.0624397,0.7765089381);(189.0546151,0.8270778917);(191.0702643,1.836035519);(192.0780889,0.8923577526);(219.0651784,1.742005215);(283.0964768,0.7958010537);(338.1148647,1.143208437);(340.1305139,0.7797695724);(350.1148647,0.8753220709);(351.1226893,1.535314034);(352.0941296,1.038367526);(353.1019542,3.161140603);(367.1176034,0.9819749942);(368.125428,3.618709446);(369.128828,0.8696559292)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(71.03115062,0.6734155309);(73.04679982,8.868066161);(74.04796012,0.7588070452);(177.0546151,1.547342329);(193.0679264,0.7113071545);(207.0835756,5.517659625);(208.085887,0.9753429621);(208.0914002,0.7864430899);(209.0992248,1.449079166);(219.0835756,2.529911718);(220.0914002,1.268491958);(221.0992248,3.558167711);(222.1016046,0.6698658956);(222.1070494,1.590575152);(223.114874,1.025145763);(248.0863143,0.7217371658);(249.0941389,6.000096739);(250.0965768,1.199001092);(263.1097881,1.029976562);(291.1047022,1.626830123);(355.1360006,0.6194202751);(439.1571272,1.815473391);(440.1649518,1.899489271);(441.1727764,0.8747631077);(469.1860877,0.8062409637);(495.2017369,0.7642410087);(496.1731772,1.042242326);(497.1810018,9.891221748);(498.1834383,3.951647585);(499.1824201,1.533926027);(512.2044756,1.273822267)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(122.0362272,0.8221152522);(124.0518764,1.02917625);(134.0362272,0.8621414296);(135.0440518,2.380057725);(136.0518764,2.147833691);(137.059701,1.970275016);(138.0675256,0.7755984568);(147.0440518,1.629559086);(148.0518764,2.281509658);(149.059701,4.073024951);(150.0675256,2.86085159);(151.0753502,1.843868892);(175.0389659,1.076331037);(176.0467905,1.287089085);(177.0546151,20.60477118);(178.0580135,2.357475931);(178.0624397,0.7765089381);(189.0546151,0.8270778917);(191.0702643,1.836035519);(192.0780889,0.8923577526);(219.0651784,1.742005215);(283.0964768,0.7958010537);(338.1148647,1.143208437);(340.1305139,0.7797695724);(350.1148647,0.8753220709);(351.1226893,1.535314034);(352.0941296,1.038367526);(353.1019542,3.161140603);(367.1176034,0.9819749942);(368.125428,3.618709446);(369.128828,0.8696559292)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(122.0362272,0.8221152522);(124.0518764,1.02917625);(134.0362272,0.8621414296);(135.0440518,2.380057725);(136.0518764,2.147833691);(137.059701,1.970275016);(138.0675256,0.7755984568);(147.0440518,1.629559086);(148.0518764,2.281509658);(149.059701,4.073024951);(150.0675256,2.86085159);(151.0753502,1.843868892);(175.0389659,1.076331037);(176.0467905,1.287089085);(177.0546151,20.60477118);(178.0580135,2.357475931);(178.0624397,0.7765089381);(189.0546151,0.8270778917);(191.0702643,1.836035519);(192.0780889,0.8923577526);(219.0651784,1.742005215);(283.0964768,0.7958010537);(338.1148647,1.143208437);(340.1305139,0.7797695724);(350.1148647,0.8753220709);(351.1226893,1.535314034);(352.0941296,1.038367526);(353.1019542,3.161140603);(367.1176034,0.9819749942);(368.125428,3.618709446);(369.128828,0.8696559292)
LC-MS/MSLC-ESI-ITTOFnegativeNot AvailableView Spectrum(130.0402,3.558012);(132.0201,2.748745);(133.0267,1.170311);(133.9038,0.551781);(134.0372,16.06822);(135.0404,4.827208);(149.0661,18.078583);(149.3125,0.622357);(150.065,1.478225);(158.0435,68.974664);(158.1522,1.37025);(158.261,1.589831);(158.4303,0.95315);(159.0356,9.584966);(160.0187,15.880916);(161.017,5.203729);(173.062,100.0);(173.2896,2.367777);(173.4541,1.425433);(174.0621,14.416254);(175.0397,28.748931);(176.0455,2.748238);(193.0506,2.804294);(201.022,5.021435);(202.0314,15.548294);(203.0297,1.750992);(217.0519,59.227918);(217.3068,1.415218);(217.5335,0.61248);(218.0582,7.48565);(219.0527,0.622498);(241.0397,0.834791);(256.0666,2.015373)
LC-MS/MSLC-ESI-QTOFnegativeNot AvailableView Spectrum(100.2134,1.754386);(120.1499,7.45614);(130.0494,2.48538);(133.2864,5.336257);(134.0394,12.207602);(139.0568,1.827485);(141.0315,2.339181);(144.9917,1.608187);(149.0601,52.119883);(149.094,2.631579);(149.125,1.754386);(158.0417,5.847953);(173.0604,37.426901);(173.0969,1.608187);(175.0392,1.900585);(202.0222,2.704678);(214.1926,1.608187);(217.0493,100.0);(217.0877,6.944444);(217.1248,2.266082);(217.1869,2.266082);(220.4555,1.681287);(284.0368,1.973684);(284.2781,1.535088);(288.2677,1.900585);(297.4367,2.266082);(328.7121,3.216374);(343.8498,1.608187);(357.1946,3.581871);(367.1175,37.646199)
LC-MS/MSLC-ESI-QTOFnegativeNot AvailableView Spectrum(173.0604,100.0);(173.0948,3.577236);(175.0373,9.105691);(202.0258,16.747967);(217.0468,41.95122);(222.1133,4.227642);(272.9464,3.414634)
LC-MS/MSLC-ESI-QTOFnegativeNot AvailableView Spectrum(173.0609,72.0);(174.0338,37.0);(175.0411,35.0);(187.2548,69.0);(201.0218,72.0);(202.0228,49.0);(223.076,38.0);(270.3528,32.0);(287.2085,20.0);(311.5792,24.0)
LC-MS/MSNot AvailablepositiveNot AvailableView Spectrum(45.07843,0.343855);(45.390354,0.264504);(45.570229,0.361488);(45.599796,0.335038);(45.633404,0.308588);(45.728924,0.264504);(45.838017,0.167519);(46.734489,0.24687);(46.896557,0.370305);(46.948368,0.352671);(47.532539,0.290954);(47.671246,0.335038);(47.759239,0.079351);(47.936855,0.229236);(48.34565,0.282137);(48.701992,0.229236);(48.810402,0.299771);(48.886917,0.361488);(49.241051,0.370305);(49.485786,0.264504);(49.49559,0.361488);(50.009449,0.229236);(50.388809,0.317404);(50.561985,0.264504);(51.191708,0.299771);(51.431244,0.335038);(51.638435,0.326221);(51.955025,0.370305);(52.030979,0.326221);(52.350323,0.352671);(52.784714,0.185153);(53.000408,0.361488);(53.367661,0.317404);(53.414204,0.141069);(54.026936,0.326221);(54.048885,0.317404);(54.182133,0.264504);(54.361027,0.308588);(54.387447,0.370305);(54.621098,0.202786);(54.698444,0.24687);(54.828716,0.317404);(55.427254,0.326221);(55.701744,0.299771);(55.82214,0.317404);(55.86974,0.123435);(55.929264,0.370305);(55.972443,0.290954);(56.032024,0.343855);(56.18261,0.185153);(56.562206,0.238053);(56.667042,0.211603);(56.716499,0.061718);(57.010689,0.255687);(57.215267,0.290954);(57.233337,0.149885);(57.313171,0.264504);(57.666328,0.282137);(57.926601,0.255687);(58.024117,0.361488);(58.233021,0.27332);(58.398701,0.255687);(58.503704,0.290954);(58.639282,0.096985);(58.86203,0.255687);(59.076019,0.158702);(59.40847,0.290954);(60.242905,0.335038);(60.296989,0.370305);(60.392857,0.27332);(60.52441,0.352671);(60.581718,0.27332);(60.764668,0.370305);(60.927692,0.326221);(61.610104,0.24687);(61.863464,0.255687);(62.617214,0.299771);(62.85054,0.141069);(62.889996,0.352671);(63.255157,0.299771);(63.302658,0.343855);(63.410393,0.308588);(63.426243,0.176336);(64.168694,0.079351);(64.312279,0.370305);(64.432053,0.361488);(64.456017,0.096985);(64.542343,0.335038);(64.941132,0.158702);(65.141785,0.335038);(65.169098,0.27332);(65.352409,0.282137);(65.457039,0.229236);(65.505363,0.229236);(65.532753,0.24687);(65.623016,0.22042);(65.837646,0.352671);(65.887718,0.167519);(65.903877,0.361488);(66.083359,0.290954);(66.287201,0.370305);(66.598907,0.211603);(66.620026,0.370305);(67.061844,0.264504);(67.351479,0.299771);(67.40213,0.202786);(67.529655,0.211603);(67.614738,0.132252);(68.178932,0.317404);(68.486618,0.361488);(68.707527,0.238053);(69.524986,0.211603);(69.564819,0.141069);(69.782471,0.343855);(69.941605,0.352671);(70.240471,0.352671);(70.355621,0.088168);(70.532707,0.096985);(70.760239,0.264504);(70.897598,0.24687);(71.490448,0.343855);(71.867928,0.229236);(71.942192,0.352671);(71.95401,0.149885);(72.346252,0.211603);(72.424156,0.317404);(72.539391,0.335038);(72.968925,0.264504);(73.060768,0.370305);(73.173096,0.088168);(73.27018,0.193969);(73.44236,0.299771);(73.618164,0.361488);(73.804436,0.290954);(74.182823,0.326221);(74.858093,0.361488);(75.481079,0.326221);(75.629868,0.335038);(75.702591,0.158702);(75.900146,0.290954);(76.007698,0.335038);(76.064972,0.370305);(76.104904,0.326221);(76.137901,0.352671);(77.066429,0.317404);(77.083908,0.27332);(77.304253,0.264504);(77.369019,0.24687);(77.551208,0.211603);(77.737122,0.335038);(78.50592,0.290954);(78.758316,0.308588);(78.79895,0.343855);(79.461151,0.361488);(79.516167,0.326221);(79.628029,0.202786);(80.006798,0.176336);(80.220581,0.352671);(80.238411,0.141069);(80.275856,0.335038);(80.675827,0.290954);(81.189743,0.079351);(81.28685,0.282137);(81.525475,0.096985);(81.739479,0.361488);(82.150291,0.352671);(82.18277,0.149885);(82.614594,0.317404);(83.712761,0.343855);(84.177795,0.255687);(84.241722,0.22042);(84.823677,0.27332);(85.573265,0.361488);(85.62114,0.326221);(85.681931,0.290954);(86.24295,0.238053);(86.902252,0.308588);(86.969063,0.299771);(87.297112,0.361488);(87.619957,0.22042);(87.642319,0.264504);(87.920181,0.255687);(88.305069,0.317404);(88.527786,0.326221);(88.724541,0.352671);(88.837067,0.308588);(88.964684,0.361488);(89.037598,1.340152);(89.220192,0.282137);(89.415833,0.149885);(89.511848,0.141069);(90.070129,0.255687);(91.237526,0.317404);(91.713455,0.299771);(91.904396,0.370305);(91.997696,0.123435);(92.278549,0.335038);(92.667099,0.158702);(93.057022,0.352671);(93.139053,0.132252);(93.362015,0.24687);(93.691177,0.282137);(93.837654,0.202786);(94.173454,0.255687);(94.198563,0.202786);(94.552422,0.282137);(94.662773,0.335038);(94.936028,0.141069);(95.108711,0.158702);(95.569321,0.167519);(95.867264,0.343855);(96.001778,0.149885);(96.15786,0.255687);(96.17543,0.238053);(96.765839,0.308588);(96.806961,0.193969);(97.191185,0.282137);(97.660736,0.326221);(97.968407,0.361488);(98.133385,0.202786);(98.366188,0.361488);(98.536034,0.343855);(98.583466,0.264504);(98.700096,0.361488);(99.800629,0.290954);(100.11306,0.238053);(100.398056,0.352671);(100.455902,0.255687);(101.187386,0.282137);(101.419769,0.238053);(101.837135,0.343855);(101.861244,0.361488);(102.412415,0.317404);(103.051971,2.318815);(103.496948,0.290954);(104.058609,0.264504);(104.210945,0.238053);(104.377632,0.158702);(104.393898,0.317404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LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(116.9078,2.79);(134.0379,71.04);(149.0621,100.0);(158.0385,9.53);(159.0365,5.61);(170.8652,1.52);(173.0611,39.84);(199.1716,1.59);(201.0236,2.95);(202.0319,7.93);(217.0535,15.73);(265.1506,1.42);(277.4176,1.63);(279.0589,1.87);(299.1553,3.18);(311.1659,30.36);(324.2328,1.51);(352.7543,1.07);(367.0284,2.27)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(100.9773,2.17);(102.0477,1.59);(108.0182,2.09);(109.3682,2.08);(117.9308,3.13);(130.0431,2.63);(131.0424,1.26);(133.0261,1.15);(134.0373,100.0);(135.4727,1.48);(136.0319,1.62);(149.0623,3.44);(150.0276,1.08);(158.039,21.82);(173.065,1.65);(183.013,13.87);(197.0305,3.21);(198.0387,2.44);(199.0149,1.69);(201.0197,2.57);(202.0189,2.01);(203.0361,1.31);(251.8402,1.01);(299.1483,1.87);(311.1711,11.05)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(145.0273,1.08);(151.0718,2.59);(161.0573,2.92);(175.0736,6.13);(177.0535,18.14);(219.0636,2.54);(229.0851,3.2);(245.0778,8.53);(253.0853,1.61);(271.0956,79.93);(285.1097,20.08);(299.1241,1.86);(313.1058,100.0);(355.1154,43.16);(369.1312,28.5)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(107.0492,20.71);(111.0429,2.83);(117.0333,21.88);(119.0487,18.52);(121.0302,2.15);(123.0441,1.45);(134.0362,1.58);(135.0439,53.24);(137.0586,1.61);(141.0715,1.11);(145.0279,33.59);(149.06,5.67);(151.0657,1.09);(159.0791,1.37);(160.0521,1.26);(161.0591,2.98);(165.0705,5.55);(177.0538,9.31);(183.0805,7.24);(187.0738,1.52);(193.0636,4.54);(201.0908,1.87);(210.0653,1.23);(211.0743,8.34);(221.0571,2.21);(225.0898,3.64);(229.0853,100.0);(253.0855,2.84);(271.0962,13.9)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(145.0268,5.18);(151.071,2.01);(161.058,4.88);(175.0742,1.81);(177.0522,18.71);(219.0622,1.19);(229.0842,18.6);(253.0834,3.88);(271.0945,100.0);(285.1099,7.53);(313.1049,18.74)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(134.0281,2.51);(149.0593,60.27);(169.8305,1.42);(173.0591,42.42);(175.0331,1.68);(217.0503,100.0);(232.9185,1.57);(279.9979,1.32);(299.1472,3.9);(309.1702,2.01);(311.1706,8.84);(345.8446,1.93);(367.1161,18.84)
LC-MS/MSLC-ESI-QTOFNegativehighView Spectrum(173.0609,1.0);(174.0338,0.51351351);(175.0411,0.48648649);(187.2548,0.95795796);(201.0218,1.0);(202.0228,0.68068068);(223.076,0.52752753);(270.3528,0.44444444);(287.2085,0.27827828);(311.5792,0.33333333)
LC-MS/MSLC-ESI-QTOFNegativemediumView Spectrum(173.0604,1.0);(173.0948,0.03603604);(175.0373,0.09109109);(202.0258,0.16716717);(217.0468,0.41941942);(222.1133,0.04204204);(272.9464,0.03403403)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(100.2134,0.01801802);(120.1499,0.07407407);(130.0494,0.02502503);(133.2864,0.05305305);(134.0394,0.12212212);(139.0568,0.01801802);(141.0315,0.02302302);(144.9917,0.01601602);(149.0601,0.52152152);(149.094,0.02602603);(149.125,0.01801802);(158.0417,0.05805806);(173.0604,0.37437437);(173.0969,0.01601602);(175.0392,0.01901902);(202.0222,0.02702703);(214.1926,0.01601602);(217.0493,1.0);(217.0877,0.06906907);(217.1248,0.02302302);(217.1869,0.02302302);(220.4555,0.01701702);(284.0368,0.02002002);(284.2781,0.01501502);(288.2677,0.01901902);(297.4367,0.02302302);(328.7121,0.03203203);(343.8498,0.01601602);(357.1946,0.03603604);(367.1175,0.37637638)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(100.213,0.018);(120.15,0.075);(130.049,0.025);(133.286,0.053);(134.039,0.122);(139.057,0.018);(141.032,0.023);(144.992,0.016);(149.06,0.521);(149.094,0.026);(149.125,0.018);(158.042,0.058);(173.06,0.374);(173.097,0.016);(175.039,0.019);(202.022,0.027);(214.193,0.016);(217.049,1.0);(217.088,0.069);(217.125,0.023);(217.187,0.023);(220.456,0.017);(284.037,0.02);(284.278,0.015);(288.268,0.019);(297.437,0.023);(328.712,0.032);(343.85,0.016);(357.195,0.036);(367.118,0.376)
LC-MS/MSLC-ESI-QTOFNegativemediumView Spectrum(173.06,1.0);(173.095,0.036);(175.037,0.091);(202.026,0.167);(217.047,0.42);(222.113,0.042);(272.946,0.034)
LC-MS/MSLC-ESI-QTOFNegativehighView Spectrum(173.061,1.0);(174.034,0.514);(175.041,0.486);(187.255,0.958);(201.022,1.0);(202.023,0.681);(223.076,0.528);(270.353,0.444);(287.208,0.278);(311.579,0.333)
LC-MS/MSLC-ESI-QFTNegativemediumView Spectrum(50.029873,0.00012178);(50.521348,0.00012905);(51.011103,0.00016284);(51.658151,0.000209);(52.304443,0.00014293);(52.35017,0.00016674);(52.483649,0.00019297);(52.812968,0.00010901);(53.119274,0.00012575);(53.245782,0.00025359);(53.289441,0.00022654);(54.553271,0.00013658);(55.351124,0.00019366);(55.754161,0.00015107);(55.775872,0.0001511);(55.802239,0.00013414);(56.47242,0.00018144);(56.533829,0.00011602);(57.529597,0.00019749);(57.654641,0.00021572);(57.686954,0.00018396);(57.722114,0.00019303);(58.258758,0.00016487);(59.021253,0.00019372);(59.0783,0.00018366);(59.198467,0.00019264);(59.355492,0.00016964);(60.314614,0.00019017);(60.603198,0.00017274);(60.880322,0.00016224);(60.973584,0.00012206);(61.624696,0.00013613);(61.987073,0.00015417);(62.187174,0.00017407);(62.227221,0.00014695);(62.360027,0.00015959);(62.368898,0.0001971);(62.556685,0.00015911);(64.016679,0.00012454);(64.603692,0.00012379);(64.712201,0.00010519);(65.496169,0.00015401);(65.804101,0.00016663);(66.002793,0.00017472);(66.721647,0.00013917);(68.145386,0.00012676);(68.425671,0.00013891);(68.692582,0.00011149);(68.771165,0.00020173);(69.116066,0.00026712);(69.892269,0.0001919);(70.354392,0.00020824);(71.631439,0.00017292);(74.318437,0.00016315);(75.243567,0.00013539);(78.142633,0.00012109);(81.506717,0.00010833);(82.13811,0.00012186);(82.198208,0.00020076);(83.386405,0.00012582);(84.286346,0.0001849);(84.406225,0.00015156);(84.862286,0.00016904);(85.294903,0.00016392);(85.491895,0.00015818);(85.543214,0.00017588);(86.985942,0.00018693);(88.0059,0.00018061);(88.082838,0.00013201);(88.317314,0.00021512);(92.864166,0.00016281);(93.341521,0.00017569);(94.33904,0.00015934);(95.650415,0.00013551);(95.654896,0.00015498);(95.946285,0.00015389);(97.855799,0.00013128);(99.116777,0.00017927);(99.301984,0.00020689);(103.330765,0.00017957);(103.591694,0.00011579);(105.105794,0.00017908);(105.772088,0.00020682);(106.106822,0.00020458);(107.048986,0.00045476);(107.21779,0.00019991);(110.181126,0.00024339);(110.703442,0.0001955);(111.136981,0.00016958);(111.260432,0.00017257);(111.601503,0.000138);(111.848031,0.00023309);(112.403145,0.00010526);(117.008202,0.00024537);(117.033522,0.00012112);(119.265666,0.00022296);(119.543458,0.00020739);(120.580049,0.0001676);(121.291517,0.00016449);(124.161748,0.00012489);(124.582141,0.00017353);(124.811556,0.00016982);(127.908747,0.00017653);(132.020276,0.00094625);(132.939149,0.0001357);(134.036069,0.67773563);(135.039269,0.0500603);(135.043923,0.00620778);(135.409684,0.00017015);(140.513755,0.00018996);(141.984148,0.00013685);(144.172071,0.00011239);(145.485055,0.00012074);(147.120938,0.00019707);(148.05199,0.0014381);(148.135061,0.00014137);(149.059694,1.0);(150.062978,0.08606078);(150.213417,0.00019052);(151.065464,0.00037035);(155.060318,0.00016851);(158.036246,0.20059709);(159.039458,0.01772377);(160.015518,0.13397744);(161.024155,0.02719313);(161.275034,0.00012396);(162.026709,0.00044712);(164.036382,0.00020738);(167.675544,0.00021087);(170.996995,0.00013405);(173.059847,0.50209609);(173.181043,0.00019014);(174.031371,0.00249923);(174.06314,0.05435495);(175.039039,0.5946783);(175.497096,0.00021771);(176.041448,0.04845471);(177.385441,0.00021782);(177.647275,0.00019676);(183.77343,0.00012778);(186.55731,0.00020783);(189.054551,0.00038651);(191.070573,0.04865167);(192.074022,0.00223116);(193.049821,0.04444959);(194.05329,0.00200239);(197.187254,0.00023356);(198.908632,0.00017809);(200.245645,0.00019786);(201.018449,0.00721654);(201.521852,0.00020548);(201.560252,0.00013548);(202.026382,0.08819682);(202.052639,0.00012924);(203.029992,0.00765366);(203.864741,0.00021601);(206.103293,0.0001936);(210.179801,0.0002148);(212.540356,0.00017652);(214.289488,0.00689019);(214.30155,0.0057417);(216.187103,0.00011343);(216.756331,0.00015788);(217.049968,0.1086159);(218.053338,0.01333786);(220.171063,0.00019725);(224.590409,0.00017541);(229.200576,0.00020466);(230.627144,0.00016915);(239.791265,0.00014053);(241.050202,0.00392276);(242.338965,0.00017938);(243.110284,0.00022771);(244.606354,0.00024837);(247.299186,0.00019533);(248.580266,0.00013272);(251.054483,0.00020934);(253.536049,0.00019838);(256.073875,0.01174491);(256.287209,0.00011759);(264.960031,0.00011889);(270.379606,0.00015348);(271.111465,0.00017682);(286.44724,0.00015769);(288.196344,0.00018438);(288.695451,0.00015446);(292.193109,0.00012317);(293.622664,0.00016589);(295.658159,0.00012941);(302.421223,0.00016562);(305.612249,0.00021521);(305.976253,0.00017358);(311.16676,0.00013013);(315.878843,0.00018935);(317.130957,0.00016828);(318.911909,0.00017453);(322.979998,0.00019702);(324.974492,0.00018854);(329.926797,0.00016117);(340.108059,0.0001795);(341.15858,0.00014587);(343.055689,0.00019751);(352.09511,0.00490247);(357.366962,0.00019693);(362.803172,0.00017658);(364.273556,0.00024689);(367.118473,0.00743869);(367.231639,0.01016327);(368.121525,0.00033702);(368.23351,0.00096073)
LC-MS/MSLC-ESI-QFTPositivemediumView Spectrum(50.041995,0.00006196);(50.08461,0.00001481);(50.546245,0.00001982);(50.688183,0.0000417);(51.21492,0.00003988);(51.384837,0.00003093);(51.454296,0.00002852);(51.479848,0.00002275);(51.500566,0.00003854);(52.050193,0.00002146);(52.215917,0.00002991);(52.224021,0.0000178);(52.571023,0.00005579);(52.797199,0.00005587);(52.89914,0.00002998);(53.003334,0.00002945);(53.390841,0.00008479);(53.453422,0.00003276);(53.460442,0.00006478);(53.538878,0.00003134);(53.585409,0.00004644);(53.972909,0.00002803);(54.004698,0.00003424);(54.347869,0.00003634);(55.018296,0.00003146);(55.04326,0.00004696);(55.555738,0.0000553);(55.632856,0.00002131);(55.96773,0.0000478);(57.020287,0.00008021);(58.093962,0.00003013);(58.106567,0.00004314);(58.277727,0.00006695);(58.511699,0.00007817);(58.714503,0.00004884);(58.814556,0.00001654);(58.909567,0.00004449);(58.997646,0.00004338);(59.142828,0.00004114);(59.460468,0.00005588);(59.766555,0.00003371);(60.643648,0.00003742);(60.833979,0.0000277);(61.326502,0.00003116);(61.509845,0.00003695);(61.897671,0.00002374);(61.923199,0.00004041);(62.103091,0.00004038);(62.184989,0.00004197);(62.394133,0.00004959);(62.68577,0.00004427);(62.837258,0.0000615);(62.942123,0.0000332);(63.023567,0.00021418);(63.202738,0.00002659);(63.388164,0.0000373);(63.822056,0.00004891);(64.031142,0.00003093);(64.065038,0.00003168);(64.507246,0.00002362);(64.539297,0.00002266);(65.351441,0.00004731);(65.651103,0.00002106);(65.965495,0.00003983);(66.008986,0.00003435);(66.149427,0.00007542);(66.211013,0.00004907);(66.231532,0.00002395);(66.741893,0.0000299);(66.799781,0.00001507);(68.317031,0.00003464);(68.465374,0.00002884);(68.640594,0.00004065);(68.662668,0.00003504);(68.757383,0.00005112);(68.997204,0.00536096);(69.611689,0.00003172);(69.809194,0.00007081);(69.904858,0.00005307);(70.449856,0.00006383);(70.687009,0.00006022);(70.85237,0.00007345);(71.012843,0.00027392);(71.116575,0.00005737);(71.345743,0.00002776);(71.351929,0.00005816);(71.464657,0.00004467);(71.648276,0.0000378);(71.924585,0.00004579);(72.917878,0.00002417);(73.898454,0.00003477);(73.935042,0.00003336);(74.085397,0.00003843);(74.274184,0.00004004);(74.389806,0.00003078);(74.978566,0.00004749);(75.237693,0.00003508);(75.845604,0.0000328);(76.7649,0.0000446);(77.764433,0.00004797);(77.801912,0.00004033);(78.056032,0.00002682);(78.335706,0.00001465);(78.600268,0.00003134);(79.05464,0.00001604);(79.539412,0.00003149);(79.98427,0.00007828);(80.390335,0.00003176);(80.598646,0.00004076);(80.885568,0.00003328);(80.995843,0.00002587);(81.217017,0.0000208);(81.487773,0.0000446);(81.541174,0.00005586);(81.964962,0.00003865);(83.148703,0.00003237);(83.462168,0.00002988);(84.025544,0.00003004);(86.607788,0.00003284);(87.103724,0.00005146);(87.192258,0.00003233);(87.526818,0.00003462);(87.666916,0.00005374);(87.752751,0.00002972);(87.993388,0.00004258);(88.332523,0.00003577);(88.671255,0.00002281);(88.899059,0.00002854);(88.940495,0.00003781);(89.038838,0.00156065);(89.176515,0.00001405);(89.201426,0.00003519);(89.869908,0.00002252);(90.24717,0.00004781);(90.762216,0.00005913);(90.925752,0.00002708);(91.054526,0.00010954);(91.65043,0.00002856);(92.000475,0.00003188);(92.134697,0.00003844);(92.362913,0.00002165);(92.748893,0.00005158);(92.855387,0.00002086);(94.215369,0.00002201);(94.392449,0.00001801);(95.276778,0.00003974);(95.917761,0.00003924);(97.028009,0.00002888);(97.358328,0.00003557);(98.481902,0.00004437);(99.023054,0.00003231);(99.511082,0.00003159);(99.821272,0.00003351);(100.498017,0.0000511);(100.743185,0.00002926);(101.335702,0.00003828);(101.819869,0.00004572);(102.207213,0.00006169);(102.703832,0.00003121);(103.24052,0.00003363);(103.281255,0.0000312);(103.499598,0.00005151);(104.302009,0.00002398);(104.349928,0.00002172);(105.41588,0.00003516);(106.168877,0.00001919);(106.719649,0.00003709);(106.984318,0.00006443);(107.936406,0.00006747);(108.142586,0.0000534);(108.507206,0.00004019);(108.732393,0.00004182);(108.789123,0.00003256);(108.867956,0.00001804);(109.681161,0.00006622);(111.562507,0.00003469);(115.39197,0.00003705);(116.624165,0.00002673);(116.901331,0.00002024);(117.029109,0.00006845);(117.033426,0.01058481);(118.03659,0.00004308);(118.256525,0.00004248);(118.435068,0.00005254);(118.635017,0.00003093);(119.04926,0.00211577);(120.002396,0.0000161);(121.514909,0.00002434);(122.804185,0.00004511);(124.001915,0.00002126);(124.48418,0.00001639);(124.489208,0.00002043);(125.059313,0.00018427);(125.31297,0.00002858);(127.359235,0.00002573);(127.435594,0.00003501);(127.636769,0.00005217);(129.854053,0.00002819);(129.892979,0.00002241);(130.4096,0.0000389);(130.754986,0.00003183);(133.064637,0.0001991);(134.036086,0.00002216);(135.043799,0.00009629);(136.051931,0.01063182);(136.734951,0.00004357);(137.059735,0.01674369);(138.063083,0.0004895);(138.93043,0.00003923);(140.333595,0.00005265);(140.381076,0.00004209);(140.783657,0.00006347);(143.049135,0.00312838);(143.129566,0.00004453);(143.840416,0.00001847);(144.289166,0.00004023);(144.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LC-MS/MSLC-ESI-QFTPositivehighView Spectrum(50.235462,0.00009584);(50.612648,0.00008715);(51.041372,0.00021055);(51.595108,0.00008194);(52.176417,0.00007945);(53.022768,0.00005416);(53.04043,0.00009866);(53.124653,0.0001167);(53.141987,0.00014863);(53.818409,0.00009263);(54.082256,0.00012345);(54.132699,0.00011612);(54.225673,0.00013521);(54.279949,0.00008434);(54.432287,0.0000904);(54.528995,0.00008524);(54.610162,0.00020285);(55.22065,0.00018252);(55.52148,0.00015383);(55.659238,0.00005808);(55.868501,0.00004974);(56.139889,0.00008047);(56.545862,0.00009646);(56.85528,0.0001037);(57.534903,0.00013953);(57.570454,0.00007765);(57.796761,0.00015524);(58.353572,0.00011915);(58.537993,0.00019618);(58.641639,0.00012105);(58.79761,0.00012605);(58.825644,0.00005228);(59.018802,0.00006434);(59.45327,0.0001415);(59.542159,0.00012666);(59.60243,0.00015751);(59.764801,0.00008987);(59.940873,0.00018195);(59.993972,0.00007361);(60.052994,0.0001379);(60.080995,0.00030969);(60.586459,0.00006489);(60.713118,0.00009187);(60.834983,0.00006613);(62.801867,0.0000494);(63.021823,0.00010381);(63.023449,0.00072269);(63.73812,0.00014655);(63.910273,0.00013181);(64.029019,0.00006864);(64.193315,0.00012055);(64.582639,0.00014417);(64.997687,0.00007043);(65.249551,0.00011166);(65.507619,0.00018466);(65.754383,0.00010985);(66.228858,0.00015402);(66.423204,0.00014739);(66.570502,0.00005298);(68.704083,0.00014415);(68.78397,0.00015748);(68.816521,0.00012811);(68.964236,0.00008286);(68.997226,0.01462542);(69.235235,0.00021105);(69.452337,0.00009772);(69.893556,0.0000897);(70.361688,0.00018262);(70.805913,0.00013113);(71.112713,0.00012207);(72.006485,0.00007763);(72.205043,0.00012396);(72.229442,0.00009552);(72.26144,0.00012175);(72.699442,0.00020826);(72.933883,0.00005283);(72.948803,0.00008001);(73.015534,0.00017883);(73.300912,0.00008303);(73.697721,0.00016067);(74.643624,0.00014469);(74.868815,0.00012775);(74.91234,0.00012937);(75.683413,0.00013236);(75.980037,0.00008192);(76.991108,0.00013138);(77.611865,0.00012515);(77.938456,0.00016021);(78.050508,0.00008213);(79.382051,0.0001228);(79.528798,0.00021952);(79.660789,0.0000805);(79.946184,0.00016381);(80.156536,0.00005043);(80.204768,0.00016988);(80.47364,0.0001299);(80.542672,0.00013386);(80.588326,0.00012578);(80.615238,0.00013356);(81.25283,0.0001007);(82.316751,0.00007728);(83.279402,0.00008448);(83.629315,0.0000559);(83.869729,0.00012128);(84.499577,0.00014558);(85.13464,0.00015934);(85.843409,0.00009256);(87.146423,0.00004324);(87.730832,0.00006649);(88.168908,0.00026057);(88.333469,0.00008916);(88.937323,0.00005218);(88.970706,0.00008452);(89.038589,0.01659929);(89.041438,0.00009493);(89.500674,0.00008878);(89.786181,0.00012849);(90.036793,0.00013567);(90.208149,0.0000845);(91.034575,0.00021131);(91.054251,0.00123579);(91.717986,0.00016609);(92.299784,0.00008971);(92.342118,0.00013964);(92.390181,0.0001545);(95.146717,0.00004524);(96.288607,0.00013687);(96.525924,0.00009634);(97.292807,0.00009695);(97.308752,0.00019516);(98.444261,0.00010643);(98.49736,0.00017677);(99.687294,0.00010343);(100.168891,0.00004782);(103.05429,0.00012107);(103.100115,0.0000844);(103.889783,0.00019569);(105.069874,0.00038089);(106.041716,0.00012441);(106.102104,0.00016927);(106.5561,0.00010539);(106.629839,0.00010415);(107.151845,0.00006999);(109.264694,0.00014874);(109.31706,0.00005792);(109.966137,0.00023015);(110.048372,0.00017274);(110.068785,0.00009829);(110.887422,0.00019131);(112.084834,0.00022586);(112.319474,0.00011409);(112.67785,0.00014025);(115.054421,0.00012006);(116.011149,0.00016891);(116.875385,0.00004779);(117.033449,0.12647298);(117.47181,0.00020039);(117.916747,0.00005297);(118.036792,0.00738112);(118.172363,0.00006804);(119.049151,0.00720688);(119.325888,0.00010297);(120.177514,0.00019476);(120.392303,0.00012298);(120.966707,0.00024446);(122.036298,0.00006748);(122.091842,0.00010698);(122.105543,0.00013);(122.247026,0.00004513);(123.88771,0.00004998);(124.132677,0.00015128);(124.24969,0.00006842);(124.261738,0.00009006);(125.200914,0.00011522);(126.57114,0.0000471);(126.617857,0.0002097);(126.809766,0.00011033);(127.702156,0.00005357);(128.206946,0.00011926);(128.836757,0.00004797);(128.963242,0.00012513);(131.049065,0.0006203);(131.499808,0.00012055);(133.064881,0.00157542);(133.600457,0.00005126);(133.773098,0.00013971);(134.036243,0.00278949);(134.978106,0.00005531);(135.044019,0.00285262);(135.345434,0.00014354);(135.512188,0.00020648);(135.52983,0.00008975);(136.051907,0.0354407);(137.059784,0.03161152);(138.063166,0.00017635);(142.849165,0.00012655);(142.86382,0.00008706);(143.010939,0.0001883);(143.049184,0.00392964);(145.028385,1.0);(145.064721,0.00009046);(145.283373,0.00008478);(146.031568,0.08648203);(147.033347,0.00015736);(147.044261,0.00097562);(148.062644,0.00013977);(148.57351,0.00009199);(148.656359,0.00016598);(149.059715,0.06526281);(150.06296,0.00263881);(151.039012,0.016823);(151.075311,0.03944634);(151.939917,0.00009615);(152.078838,0.00084183);(152.202027,0.00014559);(152.988563,0.00005164);(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LC-MS/MSLC-ESI-QFTPositivehighView Spectrum(50.42984,0.00014733);(50.464905,0.00013949);(50.543698,0.00017948);(50.602612,0.00015838);(50.722767,0.00015331);(50.904108,0.00024582);(51.023476,0.00010341);(51.222672,0.00015067);(51.274093,0.00010979);(51.780593,0.0002521);(52.227455,0.00028704);(52.353148,0.0002054);(52.772163,0.00005523);(53.038928,0.0009196);(53.148926,0.00012091);(53.322454,0.00015753);(53.330798,0.00008959);(53.596984,0.00016614);(53.614866,0.00006173);(53.933988,0.00019876);(53.956311,0.00008604);(54.156933,0.00011736);(54.268915,0.00011508);(54.349051,0.00050698);(54.453595,0.00011076);(54.484531,0.00009662);(54.540063,0.00006918);(55.018207,0.00027337);(55.427205,0.0000911);(56.173534,0.00016875);(56.921764,0.00021466);(57.070198,0.00063724);(57.455984,0.00014597);(58.797435,0.00020103);(58.898202,0.00016606);(58.948703,0.00011389);(59.111973,0.00013237);(59.136561,0.00012656);(59.835986,0.00007988);(59.94515,0.00005929);(60.055639,0.00010737);(60.081037,0.00194827);(60.318857,0.00017664);(60.447216,0.00023454);(60.924717,0.00015227);(61.169899,0.00011161);(61.415177,0.00028452);(61.958083,0.00020937);(61.972445,0.00006414);(62.125343,0.000138);(62.739342,0.00006691);(62.742563,0.00030471);(63.023255,0.00602823);(63.160649,0.00019894);(63.192147,0.00006343);(63.700399,0.00017502);(63.893847,0.00018045);(64.132521,0.00017691);(64.145741,0.00015999);(64.42998,0.00012181);(64.491144,0.00021236);(64.514755,0.00016765);(64.573914,0.00021216);(64.739906,0.00006158);(64.746292,0.00013728);(64.77741,0.00017023);(65.038733,0.00057376);(65.538111,0.00011621);(65.707961,0.00020221);(65.931827,0.00019836);(66.466707,0.00023782);(66.839655,0.00012717);(67.054398,0.00026036);(67.508006,0.00008909);(67.528035,0.00024012);(68.257661,0.00019995);(68.32238,0.00019124);(68.997198,0.02643927);(69.033388,0.00030065);(69.286366,0.00017814);(69.554868,0.00009701);(69.672573,0.00012066);(69.811118,0.00018969);(69.983337,0.00024143);(69.986501,0.00014163);(70.302871,0.00014622);(70.318703,0.00006615);(70.464857,0.00026695);(70.846564,0.00012814);(70.890544,0.00018749);(71.032244,0.00025856);(71.053595,0.00028303);(72.268006,0.0000961);(72.814055,0.0001477);(74.226323,0.00020385);(74.838576,0.00016547);(75.174908,0.00019638);(75.495674,0.00012057);(75.531944,0.0001523);(75.864079,0.00006131);(75.94856,0.00019736);(76.312708,0.00015708);(77.038632,0.00057255);(77.337223,0.00013735);(77.50447,0.00006081);(78.046466,0.01451564);(78.127359,0.00020433);(78.354674,0.00013462);(78.498982,0.00018586);(79.054231,0.00088811);(79.287814,0.0001428);(80.001877,0.00015415);(80.070066,0.00012176);(80.456534,0.00012126);(81.244179,0.00014933);(81.335775,0.00009865);(81.555305,0.00025567);(81.676892,0.00022632);(81.940563,0.00018034);(82.387792,0.0001165);(82.724803,0.00015578);(82.917358,0.00012706);(82.951914,0.00026448);(83.521042,0.00012507);(83.599787,0.00014283);(84.205649,0.00012741);(84.818763,0.00017579);(85.086585,0.00008488);(85.422251,0.00024128);(85.900935,0.00021358);(86.326697,0.00016088);(86.691328,0.00009575);(86.868442,0.00015429);(86.872854,0.0002011);(86.925591,0.00006687);(88.089199,0.00019936);(88.248833,0.00019361);(88.810037,0.00006348);(88.907552,0.00027913);(88.921305,0.00020508);(89.038556,0.34843232);(89.353881,0.00018239);(89.481175,0.00018722);(89.529013,0.00020913);(89.634061,0.00008616);(89.64741,0.00020244);(89.785161,0.00007598);(89.844491,0.0001622);(90.041986,0.02326741);(91.054245,0.03763184);(91.308811,0.00021767);(93.069956,0.00094749);(93.208601,0.00027352);(93.885829,0.00023027);(94.04143,0.00039068);(94.248374,0.00015319);(94.739878,0.0001905);(94.932897,0.00017515);(95.049191,0.00543936);(95.13783,0.00019663);(96.40678,0.00020709);(97.096342,0.00013907);(97.439104,0.00019858);(97.475547,0.00022747);(98.612164,0.00013802);(98.718965,0.00014512);(98.929485,0.00015883);(99.00507,0.00014732);(99.773211,0.00014209);(100.663023,0.00014837);(100.722404,0.00020106);(101.563336,0.00024089);(101.722856,0.00018945);(101.74054,0.00018071);(103.054233,0.02316996);(104.46566,0.00017805);(104.57899,0.00009489);(105.002435,0.00017884);(105.03344,0.00075489);(105.044687,0.00191556);(105.069975,0.00421483);(105.158515,0.00006685);(106.041335,0.02826584);(107.049057,0.00050535);(107.350048,0.00015974);(107.517256,0.00006454);(108.218037,0.00018306);(108.230747,0.00015086);(108.798221,0.00012477);(109.698392,0.00014756);(109.866857,0.0001272);(109.871363,0.00032566);(110.090573,0.00006488);(111.655164,0.0001896);(112.326849,0.00017531);(113.159838,0.0002452);(113.183788,0.00016931);(114.538563,0.000139);(115.054256,0.00921703);(115.584541,0.00012646);(117.033441,0.96024246);(117.069679,0.0000637);(117.586855,0.00007344);(117.719847,0.00006815);(118.036813,0.07364211);(118.308232,0.00014055);(118.453548,0.00013184);(119.049121,0.01418386);(120.445016,0.00009738);(120.530864,0.00018857);(120.558583,0.00028143);(121.064703,0.00456535);(121.653334,0.00013211);(122.03616,0.00880204);(123.559996,0.00017984);(123.673228,0.00014679);(124.051838,0.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LC-MS/MSLC-ESI-QFTNegativehighView Spectrum(50.287129,0.00027932);(50.634274,0.00023247);(50.639694,0.0002154);(51.076252,0.00030335);(51.125548,0.00040389);(51.199981,0.00037661);(52.304415,0.00027629);(52.857475,0.00027481);(54.08797,0.00030545);(54.137157,0.00026252);(55.0815,0.00026101);(55.184383,0.00037393);(56.457627,0.00024526);(56.60579,0.00026898);(56.833576,0.00041271);(57.107937,0.00038305);(57.712391,0.00028925);(57.896644,0.00019334);(58.679072,0.00028496);(58.778502,0.00039234);(58.837468,0.00028407);(58.875347,0.00044655);(59.700615,0.00029945);(59.87155,0.000295);(60.088189,0.00030457);(60.215938,0.00025626);(60.912266,0.00025242);(61.378417,0.00035779);(61.587739,0.00023734);(62.330678,0.00030304);(63.957842,0.00019485);(64.231957,0.00022273);(64.416089,0.0004116);(64.861106,0.00024933);(64.978387,0.00027609);(65.14451,0.00035616);(65.769094,0.00024701);(65.842438,0.00035333);(65.982828,0.00031788);(66.786647,0.00039783);(67.037141,0.00022574);(68.300511,0.00038244);(69.393341,0.00029778);(69.575149,0.00024968);(70.272311,0.00020174);(70.383447,0.00024554);(70.782146,0.00029221);(71.185401,0.00023254);(73.821018,0.00028474);(75.044619,0.00033555);(75.605267,0.00046835);(75.640878,0.00028274);(75.865632,0.00039262);(76.012023,0.00037797);(76.743507,0.000232);(77.186788,0.00042331);(77.602265,0.00036069);(78.377776,0.00026787);(78.407139,0.00029947);(78.536382,0.00029534);(78.589306,0.00028494);(78.626682,0.0003481);(79.294969,0.00024204);(79.827552,0.00029305);(80.856451,0.00031298);(81.08729,0.00032019);(82.00046,0.00029368);(83.925775,0.00030506);(84.410161,0.00044628);(84.657302,0.00023104);(85.693391,0.0001822);(86.558888,0.00035417);(86.837651,0.00027481);(87.464843,0.00043147);(87.479314,0.0002849);(87.734971,0.00039342);(88.371012,0.00028908);(89.258821,0.00031081);(89.480135,0.0003518);(90.01776,0.00025967);(90.480314,0.00036262);(90.681291,0.00028604);(91.322969,0.00034813);(91.905721,0.00041327);(92.374538,0.00036711);(93.100827,0.00037955);(93.605998,0.00022268);(94.760299,0.0003776);(95.958176,0.00033065);(96.022554,0.00036051);(96.082313,0.00025672);(96.195542,0.00033138);(96.482894,0.00029341);(96.889767,0.00023289);(97.078441,0.0002651);(97.447718,0.00026549);(97.868207,0.00026919);(98.640224,0.00045147);(99.634956,0.00038695);(100.334742,0.00027732);(100.777601,0.00045901);(102.157034,0.00033491);(102.275739,0.00029465);(104.336612,0.00029234);(104.446637,0.00033055);(105.423231,0.00041666);(106.211952,0.00029005);(106.735831,0.00029796);(107.048898,0.00058121);(107.488966,0.0003405);(111.832656,0.0002148);(111.910652,0.00034119);(113.183259,0.00041338);(113.667801,0.00026933);(113.726565,0.00033887);(117.511443,0.00034684);(117.522992,0.00035982);(119.459221,0.00019336);(119.817617,0.00020158);(121.375301,0.00031612);(121.576664,0.0003432);(122.036255,0.00024699);(123.569853,0.00027924);(125.483885,0.00031312);(127.156386,0.0004225);(127.835635,0.00031368);(128.863891,0.00032608);(128.998181,0.00029397);(129.748046,0.00029289);(129.776939,0.0002421);(131.096081,0.00032894);(132.020393,0.01207712);(133.028457,0.00110571);(133.433668,0.00044813);(134.007216,0.00115509);(134.036122,1.0);(134.064019,0.00119027);(135.039351,0.07733296);(135.635057,0.00041669);(139.975328,0.00021658);(141.457907,0.00040052);(142.187064,0.00038891);(142.232873,0.0003092);(142.688124,0.0002153);(143.622345,0.00019951);(148.051997,0.00380723);(149.059684,0.39503267);(149.088217,0.00042861);(149.969583,0.0002805);(150.062995,0.03452871);(150.929615,0.00030527);(152.928185,0.00025038);(158.036192,0.31023813);(158.911636,0.00042408);(159.039539,0.02798986);(159.512996,0.0003611);(160.01551,0.30938629);(160.022952,0.00480075);(161.017961,0.01021196);(161.02361,0.01988601);(161.290565,0.00029831);(161.880658,0.00039596);(162.026738,0.00025285);(166.071877,0.0004359);(166.767768,0.0003455);(169.11476,0.00025964);(169.294864,0.00036081);(171.449508,0.00020457);(173.059776,0.14456723);(174.01734,0.00031844);(174.031054,0.00515128);(174.063147,0.01349417);(174.088716,0.00033252);(175.039119,0.27615905);(176.042017,0.01427687);(176.047401,0.01183396);(177.399546,0.00037813);(180.605132,0.00043644);(182.470782,0.00029847);(184.294937,0.00040594);(186.24969,0.00025531);(189.05489,0.00120591);(191.07054,0.02335709);(193.049836,0.00550903);(193.57272,0.00037164);(194.434475,0.00039704);(195.277103,0.00023873);(196.0868,0.00040028);(197.682677,0.00039413);(201.018627,0.02947379);(201.531793,0.00041126);(201.998522,0.00032059);(202.026632,0.06919315);(203.029836,0.00300269);(204.570954,0.00037125);(207.835809,0.00032183);(208.59273,0.00034221);(213.695646,0.00044154);(214.293613,0.01830056);(214.307538,0.00050907);(217.050077,0.01446322);(218.461218,0.00046184);(221.102331,0.00035087);(225.396482,0.00034654);(232.831633,0.00030331);(239.896383,0.00038195);(241.050401,0.00280301);(242.657258,0.00022368);(247.995942,0.00020348);(253.121645,0.00034416);(254.120744,0.000246);(263.592872,0.00038903);(265.71586,0.00044676);(265.919562,0.00040327);(266.310505,0.00032976);(275.746425,0.00043573);(276.783656,0.00043016);(277.056297,0.00033361);(278.032764,0.00038122);(280.26023,0.00044516);(291.070399,0.00026777);(300.487764,0.00039966);(321.325192,0.00029549);(324.434361,0.00027598);(330.661165,0.00044664);(344.919866,0.00023066);(347.64566,0.0002271);(358.471427,0.00039503);(362.310074,0.00030328);(363.327739,0.00041659);(366.716822,0.00038488);(366.881573,0.00026569);(367.230861,0.00193748);(368.233919,0.00062254)
LC-MS/MSLC-ESI-QFTNegativehighView Spectrum(50.143036,0.00028855);(50.224854,0.00039021);(50.235699,0.00041423);(51.143034,0.00020636);(51.400399,0.00028186);(51.644723,0.00038586);(51.741166,0.00026008);(52.360967,0.0002803);(52.946654,0.0002979);(52.950241,0.00028134);(53.156507,0.00034376);(53.18,0.00030058);(53.907797,0.00020869);(54.156485,0.0002806);(54.27297,0.00031922);(55.192986,0.00022776);(55.854775,0.00040596);(56.440802,0.00022989);(56.864571,0.00018);(58.664529,0.00032089);(58.685119,0.00027327);(58.707292,0.00021156);(58.833331,0.00018505);(59.052467,0.00023258);(59.584976,0.00031474);(59.835611,0.0003307);(60.115425,0.00027164);(60.286301,0.00036366);(60.611964,0.0002159);(60.842187,0.00034157);(61.928051,0.00036434);(62.122978,0.00030769);(62.542899,0.00025503);(63.966866,0.0003903);(65.251664,0.00035778);(65.599582,0.00037403);(65.655156,0.00035946);(65.922784,0.00035825);(65.973777,0.00039393);(66.040208,0.00021216);(66.602504,0.00031284);(67.214814,0.00029599);(68.243903,0.00037004);(68.591213,0.00033921);(68.836332,0.00036856);(69.864912,0.00025397);(70.415931,0.00029486);(70.758393,0.00038736);(71.218513,0.00031379);(71.623631,0.00021681);(72.59816,0.00035123);(72.734438,0.00018904);(73.36218,0.00040565);(73.512498,0.00027923);(73.573853,0.00024283);(73.806018,0.00025933);(75.307837,0.00032215);(75.397972,0.00026357);(75.712265,0.00028964);(76.551302,0.00032411);(76.603177,0.00026995);(76.843827,0.00027316);(77.24903,0.00036205);(77.822662,0.00024373);(78.365879,0.00020681);(78.951153,0.00035483);(79.159874,0.00028391);(80.138718,0.00032957);(80.463819,0.00034069);(81.329687,0.00034696);(81.998813,0.00045118);(82.893077,0.00032721);(84.134646,0.00019613);(84.490281,0.00018791);(84.879017,0.00020946);(85.196506,0.00033454);(85.60127,0.00036466);(86.124232,0.00030892);(88.09212,0.0003013);(88.220122,0.00036184);(88.956872,0.00032028);(89.973918,0.00026826);(91.471775,0.00033857);(92.818277,0.00027464);(93.101504,0.00029261);(93.142287,0.00025445);(93.502746,0.00042031);(94.318462,0.00021279);(95.403321,0.00039861);(95.649073,0.00034925);(96.278175,0.0003336);(96.958451,0.0001862);(97.495265,0.00036889);(98.388636,0.0002932);(98.519253,0.00035918);(98.700176,0.00025552);(99.122204,0.00029348);(100.50838,0.00031015);(102.932026,0.00030648);(104.397486,0.00038586);(104.407489,0.0002829);(105.145284,0.00038172);(105.565118,0.00033926);(106.041187,0.00427154);(106.523697,0.00031972);(107.917564,0.00024256);(108.323445,0.00034857);(108.446318,0.00026495);(110.661699,0.00040817);(110.991785,0.00028585);(111.308172,0.00023923);(111.717933,0.00018986);(112.171135,0.00030041);(112.464815,0.00022731);(113.691792,0.00037798);(114.393971,0.00036257);(116.092234,0.00019247);(116.351973,0.00040196);(117.033394,0.002327);(117.055967,0.00021652);(117.850192,0.00032493);(118.193399,0.00038815);(118.494132,0.00020569);(119.091268,0.00030807);(120.042438,0.00036788);(123.23634,0.0003643);(128.733661,0.00034819);(129.03308,0.00043206);(130.041147,0.00954942);(130.476292,0.00029505);(132.020408,0.14592618);(133.023541,0.00675938);(133.028378,0.02061644);(134.007555,0.00102807);(134.036056,1.0);(134.06478,0.00100917);(134.766296,0.00034762);(135.039374,0.07372391);(135.474664,0.0002595);(135.802033,0.00027807);(139.201095,0.00033285);(141.394233,0.00026815);(141.587251,0.00038244);(142.330193,0.00035028);(146.036208,0.00122298);(146.134365,0.0003308);(146.298479,0.00018796);(146.620063,0.00022133);(146.873093,0.0003671);(147.044068,0.00750757);(148.051932,0.00340238);(148.419054,0.00031235);(149.059761,0.03458907);(149.466961,0.00029288);(149.743057,0.00024712);(152.211702,0.00038397);(152.461111,0.00042075);(153.857462,0.00033938);(153.911601,0.00027425);(154.795771,0.00047176);(157.028716,0.00029596);(158.036289,0.19254928);(159.039595,0.01719312);(160.015518,0.26644561);(161.018286,0.0105975);(161.023939,0.01449765);(161.106926,0.00027699);(161.641052,0.00033836);(163.373331,0.00030793);(165.013359,0.00031824);(166.633804,0.00038998);(167.076604,0.00034199);(167.491811,0.00033643);(169.262855,0.00028782);(171.04408,0.00020016);(173.023644,0.00054196);(173.059967,0.00119953);(174.031297,0.00925671);(175.039102,0.07097867);(175.047187,0.00039235);(176.046829,0.00247994);(179.124732,0.00022918);(179.508962,0.00025799);(195.696581,0.00034869);(197.027457,0.00290336);(198.295979,0.0002664);(198.572011,0.00033528);(199.576455,0.00037046);(201.018556,0.0564773);(202.025683,0.00395439);(203.744059,0.00030154);(207.310898,0.00028357);(209.897518,0.00028389);(213.663251,0.00037849);(216.753109,0.00033622);(217.493472,0.0002761);(219.821536,0.00412816);(225.942601,0.00029995);(230.641777,0.0003515);(230.728071,0.00040844);(234.619959,0.00036446);(238.358833,0.00027761);(239.809893,0.00028923);(244.436348,0.0002822);(246.947411,0.0003612);(258.39227,0.00033999);(258.993841,0.00021561);(265.349412,0.00022223);(267.824627,0.00024834);(270.205498,0.00037427);(276.824461,0.0004118);(281.136901,0.00021974);(282.267264,0.0004104);(283.403441,0.00018521);(294.364026,0.00020883);(301.984534,0.00039806);(307.854323,0.00030344);(312.157066,0.00027988);(313.989211,0.00024762);(315.279705,0.00030592);(323.18255,0.00022494);(328.944271,0.00020042);(331.51522,0.00029709);(332.992527,0.00030375);(334.664178,0.00021228);(338.516907,0.00032563);(347.440464,0.00024353);(351.22384,0.00036621);(352.186954,0.00035744);(352.360672,0.00030657);(368.088359,0.00028293)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(125.0602545,0.6813114766);(137.0602545,4.751597564);(149.0602545,1.7472151);(151.0759046,0.5485502269);(161.0602545,0.128803096);(173.0602545,0.5284406791);(175.0395191,1.645148544);(175.0759046,0.1498403157);(177.0551691,7.927438732);(179.0708192,0.5502725438);(191.0708192,1.596727862);(193.0864693,0.3819159893);(201.0551691,0.1888049759);(215.0708192,0.60509196);(217.0500838,0.4871787849);(219.0657338,1.042743285);(221.0813839,0.1449889223);(227.0708192,0.1685814387);(233.0813839,2.244185756);(243.0657338,0.4850367054);(245.0813839,1.481269038);(257.0813839,0.1983790356);(259.097034,0.2251609144);(269.0813839,0.1277691758);(271.097034,0.1234790396);(333.112684,0.9432203936);(337.1075986,1.408734138);(339.1232487,1.012317045);(351.1232487,9.157744735);(353.1025133,0.3355704696);(369.1338134,58.98248206)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(119.0496898,0.5703006519);(125.0602545,0.7901587272);(137.0602545,6.259439636);(145.0289544,2.490709106);(147.0446045,3.411868522);(149.0602545,5.931078924);(151.0759046,2.17641668);(161.0602545,1.758525795);(173.0602545,1.633055666);(175.0395191,4.665544831);(175.0759046,0.5678057108);(177.0551691,28.32286323);(179.0708192,1.393126349);(191.0708192,2.112026542);(193.0864693,1.07680144);(201.0551691,1.239526682);(215.0708192,0.7893901812);(217.0500838,0.9596905928);(219.0657338,2.709523294);(221.0813839,0.8836735578);(227.0708192,0.6776725923);(233.0813839,1.232653772);(243.0657338,1.104899475);(245.0813839,2.17131221);(269.0813839,0.4988808666);(319.097034,0.5903197058);(325.1075986,0.7605420144);(337.1075986,2.588073033);(339.1232487,2.630363436);(351.1232487,3.570435694);(369.1338134,14.43332108)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(43.01838972,2.237022227);(51.0234751,2.508382847);(69.03403978,1.460645902);(77.03912516,2.173952806);(79.01838972,1.782968054);(93.03403978,0.9795392755);(105.0340398,3.295445044);(107.0496898,4.631128772);(109.0289544,0.8646731081);(119.0496898,3.483560346);(133.0289544,2.005424209);(135.0446045,2.280806282);(137.0602545,8.480806099);(145.0289544,4.716662911);(147.0446045,3.081315371);(149.0602545,11.55232589);(161.023869,2.342016744);(161.0602545,1.819140802);(173.0602545,4.783072288);(175.0395191,6.877235652);(175.0759046,2.484946299);(177.0551691,12.70290166);(191.0708192,1.725911116);(215.0708192,3.123567446);(269.0813839,0.9675870207);(271.097034,0.9244922378);(323.0919486,0.95426826);(333.112684,1.032528508);(337.1075986,2.260124611);(339.1232487,1.584565675);(351.1232487,0.8829825299)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(31.01838972,0.2480864444);(41.00273965,0.1367467979);(55.01838972,0.2443693759);(68.99765427,0.0797165819);(97.0289544,0.1727001997);(123.0446045,0.1295114527);(133.0289544,0.4308119352);(135.0446045,0.1320928324);(147.0446045,0.3708259898);(149.0602545,4.521171504);(151.0759046,0.0684686216);(161.023869,0.1612187909);(173.0602545,0.0977402034);(175.0395191,1.86803268);(177.0551691,1.369046409);(189.0551691,0.5134408205);(191.0708192,3.828095216);(193.0864693,0.1065986579);(203.0344337,0.2746981116);(217.0500838,2.083184376);(219.0657338,2.562680431);(231.0657338,0.2796135175);(311.0919486,0.08995035);(325.1075986,0.1262694683);(335.0919486,0.385145699);(337.1075986,0.3914004534);(341.1025133,0.1431809338);(349.1075986,2.683816403);(349.1075986,0.3352015261);(351.0868632,0.8298262692);(367.1181633,75.33635795)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(133.0289544,3.559364042);(135.0446045,1.498751179);(145.0289544,0.6862300083);(147.0446045,1.433142828);(149.0602545,8.225409512);(159.0446045,0.645993894);(161.023869,1.678868337);(173.023869,0.680478259);(175.0395191,9.200541938);(177.0551691,3.031532673);(189.0551691,1.738902117);(191.0708192,7.151810201);(203.0344337,1.214216445);(215.0344337,0.7861572092);(217.0500838,4.724088975);(219.0657338,2.066012741);(231.0657338,1.597675024);(293.0813839,0.8152547614);(295.097034,0.5175272196);(309.0762985,0.666483218);(311.0919486,0.6310878177);(321.0762985,0.533499099);(321.0762985,0.7195348799);(323.0919486,0.6557445204);(325.1075986,1.186662743);(335.0919486,1.805986866);(337.1075986,1.274758377);(349.1075986,1.70926838);(349.1075986,0.5776064966);(351.0868632,5.799035036);(367.1181633,33.1883752)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00273965,2.828670776);(55.01838972,2.039175415);(107.0133043,1.581923371);(117.0340398,2.452435351);(119.0496898,1.364924523);(133.0289544,5.713669317);(135.0446045,3.532533361);(147.0446045,4.023893202);(149.0602545,5.176743694);(159.0446045,2.8377576);(161.023869,2.079246834);(161.0602545,1.674841039);(173.023869,1.539070803);(175.0395191,11.78027374);(177.0551691,2.740453965);(189.0551691,4.228754971);(191.0708192,6.021905527);(203.0344337,3.506358998);(215.0344337,3.090871948);(217.0500838,1.843379914);(231.0657338,1.680611014);(279.0657338,1.587235102);(309.0762985,4.194034694);(311.0919486,2.435148664);(321.0762985,2.822102943);(321.0762985,5.006735296);(335.0919486,3.392216691);(337.1075986,1.893250171);(349.1075986,1.958030082);(349.1075986,1.377850386);(351.0868632,3.59590061)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(149.0608,34.67);(149.0608,34.67);(191.07137,14.12);(191.07137,14.12);(191.07137,14.12);(217.05063,13.91);(217.05063,13.91);(233.08193,7.64);(233.08193,7.64);(367.11871,100.0);(367.11871,100.0);(367.11871,100.0);(367.11871,100.0);(367.11871,100.0);(367.11871,100.0);(367.11871,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(121.0295,11.06);(121.0295,11.06);(133.0295,100.0);(135.04515,68.43);(135.04515,68.43);(135.04515,68.43);(137.0608,12.74);(137.0608,12.74);(147.04515,23.38);(147.04515,23.38);(147.04515,23.38);(147.04515,23.38);(149.0608,48.66);(149.0608,48.66);(161.02442,21.2);(175.04007,18.78);(175.04007,18.78);(175.04007,18.78);(175.04007,18.78);(177.05572,12.52);(177.05572,12.52);(177.05572,12.52);(191.07137,12.6);(191.07137,12.6);(191.07137,12.6);(203.03498,10.3);(215.03498,12.62);(215.03498,12.62);(215.07137,10.49);(215.07137,10.49);(217.05063,14.81);(217.05063,14.81);(231.06628,41.17);(231.06628,41.17);(233.08193,8.9);(233.08193,8.9);(333.07685,10.98);(333.07685,10.98);(349.10815,14.44);(349.10815,14.44);(349.10815,14.44);(351.08741,14.37);(351.08741,14.37);(363.08741,21.91);(365.10306,29.89);(365.10306,29.89);(365.10306,29.89);(365.10306,29.89);(365.10306,29.89);(367.11871,68.22);(367.11871,68.22);(367.11871,68.22);(367.11871,68.22);(367.11871,68.22);(367.11871,68.22);(367.11871,68.22)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(68.9982,11.11);(121.0295,10.4);(121.0295,10.4);(131.01385,18.6);(131.01385,18.6);(133.0295,100.0);(135.04515,64.11);(135.04515,64.11);(135.04515,64.11);(137.0608,20.87);(137.0608,20.87);(147.04515,30.01);(147.04515,30.01);(147.04515,30.01);(147.04515,30.01);(149.0608,34.82);(149.0608,34.82);(159.00877,18.61);(161.02442,38.45);(173.02442,20.6);(173.02442,20.6);(173.02442,20.6);(173.02442,20.6);(175.04007,22.57);(175.04007,22.57);(175.04007,22.57);(175.04007,22.57);(177.05572,17.05);(177.05572,17.05);(177.05572,17.05);(203.03498,13.0);(267.06628,9.85);(269.08193,15.06);(271.09758,30.12);(281.08193,15.49);(281.08193,15.49);(283.09758,14.15);(295.09758,11.58);(295.09758,11.58);(309.07685,10.87);(309.07685,10.87);(311.0925,11.12);(311.0925,11.12);(315.1238,9.74);(321.07685,10.16);(321.07685,10.16);(333.07685,20.08);(333.07685,20.08);(335.05611,12.46);(349.07176,31.01);(349.10815,12.14);(349.10815,12.14);(349.10815,12.14);(365.10306,11.16);(365.10306,11.16);(365.10306,11.16);(365.10306,11.16);(365.10306,11.16)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(145.02841,12.7);(145.02841,12.7);(147.04406,7.26);(147.04406,7.26);(147.04406,7.26);(147.04406,7.26);(147.04406,7.26);(149.05971,4.64);(149.05971,4.64);(149.05971,4.64);(149.05971,4.64);(149.05971,4.64);(149.05971,4.64);(177.05462,80.71);(177.05462,80.71);(177.05462,80.71);(177.05462,80.71);(177.05462,80.71);(177.05462,80.71);(177.05462,80.71);(177.05462,80.71);(337.10705,29.05);(337.10705,29.05);(337.10705,29.05);(337.10705,29.05);(337.10705,29.05);(351.1227,17.69);(351.1227,17.69);(369.13326,100.0);(369.13326,100.0);(369.13326,100.0);(369.13326,100.0);(369.13326,100.0);(369.13326,100.0);(369.13326,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(135.04406,33.75);(135.04406,33.75);(137.05971,42.33);(137.05971,42.33);(139.07536,12.55);(145.02841,84.99);(145.02841,84.99);(147.04406,74.49);(147.04406,74.49);(147.04406,74.49);(147.04406,74.49);(147.04406,74.49);(149.05971,31.52);(149.05971,31.52);(149.05971,31.52);(149.05971,31.52);(149.05971,31.52);(149.05971,31.52);(159.04406,14.44);(159.04406,14.44);(159.04406,14.44);(161.05971,18.53);(161.05971,18.53);(161.05971,18.53);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(179.07027,23.21);(179.07027,23.21);(179.07027,23.21);(179.07027,23.21);(187.03897,13.75);(191.07027,16.96);(191.07027,16.96);(191.07027,16.96);(203.07027,17.07);(203.07027,17.07);(213.05462,29.36);(213.05462,29.36);(213.05462,29.36);(215.07027,12.67);(217.08592,66.13);(217.08592,66.13);(219.06519,39.17);(219.06519,39.17);(219.06519,39.17);(221.08084,16.3);(233.08084,21.0);(235.09649,34.31);(235.09649,34.31);(235.09649,34.31);(245.08084,12.01);(247.09649,15.84);(297.11214,12.31);(305.08084,45.93);(337.10705,60.07);(337.10705,60.07);(337.10705,60.07);(337.10705,60.07);(337.10705,60.07);(341.13835,20.41);(341.13835,20.41);(351.1227,66.14);(351.1227,66.14);(369.13326,88.12);(369.13326,88.12);(369.13326,88.12);(369.13326,88.12);(369.13326,88.12);(369.13326,88.12);(369.13326,88.12)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(77.03858,22.63);(79.05423,31.08);(105.03349,13.33);(117.03349,13.69);(121.06479,33.55);(121.06479,33.55);(121.06479,33.55);(137.05971,62.9);(137.05971,62.9);(147.04406,25.86);(147.04406,25.86);(147.04406,25.86);(147.04406,25.86);(147.04406,25.86);(149.05971,100.0);(149.05971,100.0);(149.05971,100.0);(149.05971,100.0);(149.05971,100.0);(149.05971,100.0);(151.07536,24.34);(151.07536,24.34);(151.07536,24.34);(151.07536,24.34);(155.10666,20.42);(155.10666,20.42);(155.10666,20.42);(155.10666,20.42);(163.07536,13.21);(163.07536,13.21);(175.03897,16.1);(175.03897,16.1);(175.07536,20.54);(175.07536,20.54);(177.05462,86.01);(177.05462,86.01);(177.05462,86.01);(177.05462,86.01);(177.05462,86.01);(177.05462,86.01);(177.05462,86.01);(177.05462,86.01);(193.08592,12.04);(193.08592,12.04);(193.08592,12.04);(193.08592,12.04);(193.08592,12.04);(193.08592,12.04);(229.08592,21.91);(269.08084,30.62);(271.09649,23.63);(281.08084,19.84);(281.08084,19.84);(283.09649,33.71);(283.09649,33.71);(285.11214,12.86);(295.09649,21.27);(297.11214,40.14);(311.0914,16.42);(311.0914,16.42);(315.1227,27.35);(315.1227,27.35);(337.10705,27.9);(337.10705,27.9);(337.10705,27.9);(337.10705,27.9);(337.10705,27.9);(339.1227,16.41);(339.1227,16.41);(341.13835,16.42);(341.13835,16.42);(351.1227,33.11);(351.1227,33.11);(367.11761,15.57)

Food Sources

NameGroup
Curry powderHerbs and Spices PublicationsShow
TurmericHerbs and SpicesShow

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
CurcuminCurry powderHerbs and Spices PublicationsShow
CurcuminTurmericHerbs and SpicesShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Curcumin Curcuminhumanplasma, serumunchanged1h-3h50-200 nmol/LNot AvailableC21H20O6368.125988364 Detailed Intervention Studies Publications
Curcumin Curcumin glucuronidehumanplasma, serumhost metabolism1h-3h50-200 nmol/LNot AvailableC27H28O12544.158076342 Detailed Intervention Studies Publications
Curcumin Curcumin sulfatehumanplasmahost metabolism1h-3h<20 nmol/LNot AvailableC21H20O9S448.082803398 Detailed Intervention Studies Publications
Curcumin hexahydrocurcumin glucuronidehumanserumhost-gut microbiota co-metabolite<1h<20 nmol/LNot AvailableC27H34O12550.205026535 Detailed Intervention Studies Publications
Dihydro-resveratrol-3-O-sulfate CurcuminhumanplasmaNot AvailableNot AvailableNot AvailableNot AvailableC21H20O6368.125988364

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Curcumin CurcuminAgeEffect, clusters Publications
Curcumin CurcuminSexEffect, clusters Publications
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