PhytoHub: Showing entry for Vanillic acid

Vanillic acid

Identification

PhytoHub ID

PHUB000316

Name

Vanillic acid

Systematic Name

4-hydroxy-3-methoxybenzoic acid

Synonyms

3-Methoxy-4-hydroxybenzoic acid
4-Hydroxy-3-methoxybenzoic acid
p-Vanillic acid

CAS Number

121-34-6

Average Mass

168.148

Monoisotopic Mass

168.042258738

Chemical Formula

C₈H₈O₄

IUPAC Name

4-hydroxy-3-methoxybenzoic acid

InChI Key

WKOLLVMJNQIZCI-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)

SMILES

COC1=CC(=CC=C1O)C(O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 5.70e+00 g/l
LogS (ALOGPS): -1.47
LogP (ALOGPS): 1.70
Hydrogen Acceptors: 4
Hydrogen Donors: 2
Rotatable Bond Count: 2
Polar Surface Area: 66.76
Refractivity: 41.7583
Polarizability: 15.868081533318291
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -4.901377890748089
pKa (strongest acidic): 4.155416072405769
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Phenolic acids
Sub-class: Hydroxybenzoic acids

Taxonomy as Metabolite

Metabolite Family: (Poly)phenol metabolites
Metabolite Class: Phenolic acid metabolites
Metabolite Sub-class: Benzoic and hippuric acids

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Cyanidin 3-O-glucoside	Polyphenols	Flavonoids	Anthocyanins	Show Food Phytochemical
Caffeic acid	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show Food Phytochemical
Dihydrocaffeic acid	Polyphenols	Phenolic acids	Phenolic acids subclass not specified	Show Food Phytochemical
Ferulic acid	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show Food Phytochemical
Orange flavanones	Polyphenols	Flavonoids	Flavanones	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Benzene and substituted derivatives
Super-class: Benzenoids
Sub-class: Benzoic acids and derivatives
Direct Parent Name: M-methoxybenzoic acids and derivatives
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Hydrocarbon derivatives", "Hydroxybenzoic acid derivatives", "Methoxybenzenes", "Methoxyphenols", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds"]
External Descriptor Annotations: ["methoxybenzoic acid", "monohydroxybenzoic acid"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Benzoic acid", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Ether", "Hydrocarbon derivative", "Hydroxybenzoic acid", "M-methoxybenzoic acid or derivatives", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenol ether", "Phenoxy compound"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.03);(77.0,0.101);(78.0,0.056);(79.0,0.125);(82.0,0.01);(83.0,0.127);(84.0,0.027);(86.0,0.008);(89.0,0.303);(90.0,0.062);(91.0,0.146);(92.0,0.073);(93.0,0.053);(94.0,0.021);(96.0,0.013);(97.0,0.029);(98.0,0.124);(104.0,0.073);(105.0,0.075);(106.0,0.018);(107.0,0.106);(108.0,0.027);(109.0,0.063);(110.0,0.01);(112.0,0.041);(116.0,0.017);(119.0,0.118);(120.0,0.066);(121.0,0.139);(122.0,0.061);(123.0,0.036);(124.0,0.016);(126.0,0.595);(133.0,0.102);(134.0,0.088);(135.0,0.155);(136.0,0.034);(137.0,0.274);(138.0,0.04);(141.0,0.118);(146.0,0.006);(150.0,0.075);(151.0,0.054);(152.0,0.016);(154.0,0.01);(156.0,0.006);(158.0,0.012);(161.0,0.014);(162.0,0.007);(163.0,0.087);(164.0,0.047);(165.0,0.272);(166.0,0.055);(167.0,0.022);(168.0,0.007);(171.0,0.055);(172.0,0.021);(173.0,0.007);(178.0,0.046);(179.0,0.117);(180.0,0.08);(181.0,0.029);(182.0,0.011);(184.0,0.003);(188.0,0.01);(190.0,0.005);(193.0,0.359);(194.0,0.064);(195.0,0.062);(196.0,0.019);(197.0,0.007);(198.0,0.006);(199.0,0.003);(200.0,0.003);(201.0,0.001);(202.0,0.003);(203.0,0.017);(204.0,0.007);(207.0,0.045);(208.0,0.014);(209.0,0.019);(210.0,0.018);(211.0,0.016);(212.0,0.007);(213.0,0.004);(214.0,0.004);(216.0,0.009);(221.0,0.02);(222.0,0.015);(223.0,0.893);(224.0,0.187);(225.0,0.069);(226.0,0.016);(228.0,0.008);(236.0,0.005);(237.0,0.037);(238.0,0.016);(239.0,0.021);(240.0,0.009);(241.0,0.005);(242.0,0.003);(243.0,0.021);(250.0,0.004);(251.0,0.011);(252.0,0.013);(253.0,0.612);(254.0,0.15);(255.0,0.056);(256.0,0.012);(259.0,0.001);(260.0,0.005);(265.0,0.004);(266.0,0.01);(267.0,0.941);(268.0,0.266);(269.0,0.102);(270.0,0.015);(274.0,0.007);(275.0,0.011);(276.0,0.014);(277.0,0.011);(278.0,0.01);(281.0,0.024);(282.0,0.387);(283.0,0.123);(284.0,0.047);(286.0,0.005);(287.0,0.007);(288.0,0.007);(289.0,0.005);(290.0,0.005);(291.0,0.006);(292.0,0.018);(293.0,0.01);(294.0,0.006);(297.0,1.0);(298.0,0.264);(299.0,0.107);(300.0,0.019);(301.0,0.005);(302.0,0.006);(303.0,0.005);(304.0,0.01);(307.0,0.005);(308.0,0.007);(311.0,0.025);(312.0,0.531);(313.0,0.141);(314.0,0.052);(315.0,0.013);(316.0,0.005);(318.0,0.014);(319.0,0.006);(320.0,0.001);(324.0,0.002);(326.0,0.008);(332.0,0.003);(333.0,0.004);(334.0,0.004);(335.0,0.003);(339.0,0.005);(353.0,0.002);(355.0,0.008);(369.0,0.005);(371.0,0.004);(392.0,0.142);(393.0,0.055);(394.0,0.031);(395.0,0.013);(415.0,0.005);(436.0,0.008)
GC-MS	EI-B	positive	Not Available	View Spectrum	(39.0,1.55);(41.0,1.75);(45.0,1.06);(50.0,1.58);(51.0,3.72);(52.0,3.81);(53.0,2.36);(55.0,1.35);(63.0,1.99);(65.0,2.08);(69.0,1.49);(77.0,1.47);(79.0,3.6);(80.0,1.56);(81.0,1.75);(92.0,1.0);(97.0,17.39);(107.0,1.73);(108.0,3.02);(119.0,1.23);(121.0,1.19);(123.0,3.5);(125.0,13.6);(137.0,2.6);(151.0,13.78);(152.0,1.35);(153.0,46.24);(154.0,4.83);(162.0,1.02);(168.0,99.99);(169.0,14.34);(170.0,1.6)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.03);(77.0,0.101);(78.0,0.056);(79.0,0.125);(82.0,0.01);(83.0,0.127);(84.0,0.027);(86.0,0.008);(89.0,0.303);(90.0,0.062);(91.0,0.146);(92.0,0.073);(93.0,0.053);(94.0,0.021);(96.0,0.013);(97.0,0.029);(98.0,0.124);(104.0,0.073);(105.0,0.075);(106.0,0.018);(107.0,0.106);(108.0,0.027);(109.0,0.063);(110.0,0.01);(112.0,0.041);(116.0,0.017);(119.0,0.118);(120.0,0.066);(121.0,0.139);(122.0,0.061);(123.0,0.036);(124.0,0.016);(126.0,0.595);(133.0,0.102);(134.0,0.088);(135.0,0.155);(136.0,0.034);(137.0,0.274);(138.0,0.04);(141.0,0.118);(146.0,0.006);(150.0,0.075);(151.0,0.054);(152.0,0.016);(154.0,0.01);(156.0,0.006);(158.0,0.012);(161.0,0.014);(162.0,0.007);(163.0,0.087);(164.0,0.047);(165.0,0.272);(166.0,0.055);(167.0,0.022);(168.0,0.007);(171.0,0.055);(172.0,0.021);(173.0,0.007);(178.0,0.046);(179.0,0.117);(180.0,0.08);(181.0,0.029);(182.0,0.011);(184.0,0.003);(188.0,0.01);(190.0,0.005);(193.0,0.359);(194.0,0.064);(195.0,0.062);(196.0,0.019);(197.0,0.007);(198.0,0.006);(199.0,0.003);(200.0,0.003);(201.0,0.001);(202.0,0.003);(203.0,0.017);(204.0,0.007);(207.0,0.045);(208.0,0.014);(209.0,0.019);(210.0,0.018);(211.0,0.016);(212.0,0.007);(213.0,0.004);(214.0,0.004);(216.0,0.009);(221.0,0.02);(222.0,0.015);(223.0,0.893);(224.0,0.187);(225.0,0.069);(226.0,0.016);(228.0,0.008);(236.0,0.005);(237.0,0.037);(238.0,0.016);(239.0,0.021);(240.0,0.009);(241.0,0.005);(242.0,0.003);(243.0,0.021);(250.0,0.004);(251.0,0.011);(252.0,0.013);(253.0,0.612);(254.0,0.15);(255.0,0.056);(256.0,0.012);(259.0,0.001);(260.0,0.005);(265.0,0.004);(266.0,0.01);(267.0,0.941);(268.0,0.266);(269.0,0.102);(270.0,0.015);(274.0,0.007);(275.0,0.011);(276.0,0.014);(277.0,0.011);(278.0,0.01);(281.0,0.024);(282.0,0.387);(283.0,0.123);(284.0,0.047);(286.0,0.005);(287.0,0.007);(288.0,0.007);(289.0,0.005);(290.0,0.005);(291.0,0.006);(292.0,0.018);(293.0,0.01);(294.0,0.006);(297.0,1.0);(298.0,0.264);(299.0,0.107);(300.0,0.019);(301.0,0.005);(302.0,0.006);(303.0,0.005);(304.0,0.01);(307.0,0.005);(308.0,0.007);(311.0,0.025);(312.0,0.531);(313.0,0.141);(314.0,0.052);(315.0,0.013);(316.0,0.005);(318.0,0.014);(319.0,0.006);(320.0,0.001);(324.0,0.002);(326.0,0.008);(332.0,0.003);(333.0,0.004);(334.0,0.004);(335.0,0.003);(339.0,0.005);(353.0,0.002);(355.0,0.008);(369.0,0.005);(371.0,0.004);(392.0,0.142);(393.0,0.055);(394.0,0.031);(395.0,0.013);(415.0,0.005);(436.0,0.008)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,5.505506);(86.0,0.600601);(87.0,2.002002);(88.0,1.201201);(89.0,46.446446);(90.0,10.21021);(91.0,28.828829);(92.0,11.511512);(93.0,11.811812);(94.0,2.402402);(95.0,6.506507);(96.0,2.002002);(97.0,3.303303);(98.0,23.123123);(99.0,5.505506);(100.0,0.4004);(101.0,1.101101);(102.0,1.101101);(103.0,8.708709);(104.0,12.312312);(105.0,14.414414);(106.0,2.902903);(107.0,17.117117);(108.0,3.303303);(109.0,11.811812);(110.0,1.901902);(111.0,4.404404);(112.0,6.306306);(113.0,1.001001);(115.0,2.002002);(116.0,0.4004);(117.0,3.503504);(118.0,4.804805);(119.0,19.019019);(120.0,8.808809);(121.0,22.722723);(122.0,9.109109);(123.0,7.007007);(124.0,1.301301);(125.0,1.101101);(126.0,78.978979);(127.0,7.907908);(128.0,0.3003);(129.0,0.4004);(130.0,0.2002);(131.0,2.202202);(132.0,0.700701);(133.0,15.815816);(134.0,10.41041);(135.0,23.523524);(136.0,5.005005);(137.0,39.439439);(138.0,5.205205);(139.0,2.102102);(140.0,0.3003);(141.0,16.016016);(142.0,1.601602);(143.0,0.800801);(144.0,0.1001);(145.0,0.600601);(146.0,0.3003);(147.0,8.608609);(148.0,4.904905);(149.0,23.623624);(150.0,10.01001);(151.0,9.309309);(152.0,1.901902);(153.0,1.701702);(154.0,0.2002);(155.0,0.2002);(157.0,0.3003);(159.0,0.2002);(160.0,0.2002);(161.0,1.501502);(162.0,0.700701);(163.0,9.409409);(164.0,4.504505);(165.0,36.136136);(166.0,6.006006);(167.0,2.502503);(168.0,0.3003);(169.0,0.1001);(175.0,0.3003);(176.0,0.1001);(177.0,2.302302);(178.0,6.206206);(179.0,15.815816);(180.0,9.50951);(181.0,4.504505);(182.0,0.900901);(183.0,0.500501);(184.0,0.1001);(189.0,0.1001);(191.0,2.002002);(192.0,1.101101);(193.0,41.341341);(194.0,7.807808);(195.0,7.407407);(196.0,1.501502);(197.0,0.600601);(198.0,0.1001);(205.0,0.500501);(206.0,0.500501);(207.0,6.906907);(208.0,1.301301);(209.0,2.302302);(210.0,1.801802);(211.0,1.901902);(212.0,0.4004);(213.0,0.1001);(219.0,0.1001);(221.0,2.102102);(222.0,0.800801);(223.0,89.289289);(224.0,19.219219);(225.0,7.607608);(226.0,1.001001);(227.0,0.2002);(235.0,0.1001);(236.0,0.1001);(237.0,3.503504);(238.0,0.800801);(239.0,2.302302);(240.0,0.700701);(241.0,0.2002);(242.0,0.1001);(243.0,0.1001);(244.0,0.1001);(251.0,0.700701);(252.0,0.800801);(253.0,60.560561);(254.0,16.116116);(255.0,6.406406);(256.0,1.101101);(257.0,0.2002);(265.0,0.1001);(266.0,0.700701);(267.0,97.397397);(268.0,25.025025);(269.0,10.21021);(270.0,1.801802);(271.0,0.4004);(272.0,0.2002);(273.0,0.3003);(274.0,0.4004);(275.0,0.4004);(276.0,0.4004);(277.0,0.4004);(278.0,0.4004);(279.0,0.2002);(280.0,0.2002);(281.0,2.202202);(282.0,44.544545);(283.0,13.113113);(284.0,5.105105);(285.0,1.001001);(286.0,0.2002);(287.0,0.1001);(288.0,0.2002);(289.0,0.3003);(290.0,0.3003);(291.0,0.2002);(292.0,0.2002);(293.0,0.2002);(295.0,0.2002);(296.0,1.601602);(297.0,100.0);(298.0,28.028028);(299.0,11.011011);(300.0,2.102102);(301.0,0.4004);(302.0,0.1001);(303.0,0.2002);(304.0,0.3003);(305.0,0.3003);(306.0,0.3003);(307.0,0.3003);(308.0,0.2002);(311.0,1.301301);(312.0,45.945946);(313.0,12.312312);(314.0,5.005005);(315.0,0.900901);(316.0,0.2002)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(23.99945142,1.09921906);(25.00727602,1.774601139);(44.99710422,1.482605172);(53.00219012,2.042271402);(54.01001472,1.441094609);(55.01783932,1.876326247);(56.02566392,1.183304409);(67.98927962,1.275678827);(70.00492882,1.210495148);(71.01275342,1.113803031);(84.02057802,1.230351771);(95.04913772,1.10745632);(96.02057802,1.199412531);(109.0284026,3.023399278);(121.0284026,1.35342594);(122.0362272,6.773211056);(123.0440518,5.379390044);(124.0154921,1.458720694);(124.0518764,9.148954446);(125.0233167,2.131845466);(135.0076675,1.620905178);(138.0311413,3.922089606);(139.0389659,2.489439632);(140.0467905,3.026239186);(150.0311413,7.09531068);(151.0389659,6.435133149);(152.0104062,2.591069743);(153.0182308,4.30579358);(167.03388,3.019793231);(168.0417046,16.65245196);(169.0451121,1.536207466)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.188079268);(57.03348852,1.229822451);(59.03115062,1.427256465);(71.03115062,0.9828240947);(72.03897522,0.8379150451);(73.04679982,11.66888981);(74.04796012,0.9984629834);(75.02606472,1.317530834);(89.04171392,2.150679401);(113.0417139,1.331090522);(115.0573631,0.9742691608);(127.0573631,1.089929397);(151.0389659,1.151291898);(169.0679264,0.9754263013);(179.0522772,0.8257924389);(181.0679264,1.56525959);(195.0835756,1.545230706);(211.0784897,1.000180775);(223.0784897,3.003530758);(225.0577546,2.067897921);(238.0655792,0.8479031585);(239.0734038,3.244867193);(240.0812284,1.52021561);(241.089053,1.778696582);(253.0710659,0.937086665);(267.0867151,1.051535112);(269.1023643,0.7936986879);(296.0894538,1.466818014);(297.0972784,7.125555514);(298.0991502,1.791646621);(312.1207522,1.083515054)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(23.99945142,0.8062321021);(25.00727602,0.9428408486);(44.99710422,1.082314898);(53.00219012,1.377875042);(54.01001472,1.050031339);(55.01783932,1.305713864);(56.02566392,0.8621964894);(67.98927962,0.9693660577);(70.00492882,0.9846623054);(71.01275342,0.8040285373);(84.02057802,0.8964768235);(96.02057802,0.9730741786);(108.020578,0.7214738804);(109.0284026,2.319618068);(121.0284026,0.7437125101);(122.0362272,4.935195669);(123.0440518,3.811693758);(124.0154921,1.221945873);(124.0518764,6.673022666);(125.0233167,1.643550094);(135.0076675,1.501962239);(138.0311413,2.301190858);(139.0389659,1.700765071);(140.0467905,1.76253183);(150.0311413,7.19855959);(151.0389659,3.724842562);(152.0104062,1.693371851);(153.0182308,3.181667875);(167.03388,2.200325717);(168.0417046,12.34494228);(169.0451121,1.138834842)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(57.03348852,0.8362792804);(71.03115062,1.344477182);(73.04679982,8.556169387);(74.04796012,0.7321192121);(89.04171392,1.125971416);(97.02840262,0.8404022773);(113.0417139,0.9893946558);(123.0440518,0.9935263181);(127.0573631,1.425735669);(128.0651877,0.7582265405);(139.0389659,1.394991835);(151.0389659,1.557709073);(167.03388,1.879633436);(168.0417046,2.38137241);(169.0495292,1.374054699);(179.0522772,1.385508347);(181.0679264,2.896954997);(194.075751,0.936606973);(195.0471913,1.043603319);(195.0835756,1.307953467);(196.0550159,0.7419880293);(196.0914002,1.264049851);(197.0628405,1.708714057);(207.0471913,1.791938411);(222.0706651,1.521281867);(223.0784897,2.348070074);(224.04993,1.24462469);(225.0577546,5.835106964);(226.059997,0.9687640468);(239.0734038,0.7684772826);(240.0812284,2.30838371)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(53.00219012,0.8185923816);(55.01783932,1.045917507);(57.01550142,1.022411185);(57.03348852,1.265740632);(59.03115062,1.561138867);(71.03115062,1.423831722);(73.04679982,13.79971977);(74.04796012,1.180790084);(74.05462442,1.064552697);(75.02606472,1.639021901);(75.06244902,1.107957959);(89.04171392,3.439967808);(109.0284026,0.971266099);(121.0284026,0.963440065);(122.0362272,1.66899291);(123.0440518,3.33563544);(124.0518764,2.091560333);(150.0311413,1.193622006);(151.0389659,5.377530947);(167.03388,2.365829087);(168.0417046,2.277139418);(169.0495292,1.488125672);(195.0471913,0.9281448652);(197.0628405,0.9049516626);(210.0706651,0.904896428);(222.0706651,0.8887152598);(223.0784897,1.064987903);(224.04993,1.555674752);(225.0577546,6.018174324);(226.059997,0.9991575045);(240.0812284,2.355180836)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.01783932,1.123951773);(55.05422362,1.103054159);(57.03348852,1.147013437);(57.06987282,2.309329077);(59.03115062,1.488247363);(75.02606472,1.3427519);(97.01041552,1.046197532);(97.02840262,1.175237386);(111.0260647,1.387927315);(113.0417139,1.686923902);(115.0573631,0.9070330537);(139.0389659,1.368315459);(151.0389659,1.269012977);(167.03388,1.125067511);(168.0417046,1.806677923);(169.0495292,1.243142593);(179.0522772,1.664519048);(181.0315421,0.9083489152);(181.0679264,2.917775737);(183.0835756,1.341436139);(195.0471913,1.432878751);(207.0471913,2.12675025);(209.0264562,0.8795127134);(209.0628405,1.738544417);(211.0421054,3.133981531);(224.04993,1.621225612);(225.0577546,5.707473647);(226.059997,0.9475739351);(226.0655792,2.517899289);(227.0734038,2.335640217);(267.1047022,3.18584162)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(53.00219012,0.9368856667);(55.01783932,1.259758218);(55.05422362,1.055885974);(57.01550142,1.255534276);(57.03348852,1.448650492);(57.06987282,2.905555025);(59.03115062,3.59364842);(73.01041552,1.517994364);(75.02606472,4.802973782);(77.04171392,1.331413999);(115.0937474,1.115376114);(123.0440518,2.050900966);(124.0518764,1.030754312);(131.0886615,0.9261462791);(150.0311413,0.9728593346);(151.0389659,3.712941012);(152.0467905,0.9842751165);(153.0546151,1.734402389);(167.03388,1.608639517);(168.0417046,2.003743894);(169.0495292,1.315460133);(195.0471913,1.121357058);(197.0628405,1.087842227);(209.0264562,0.9118856409);(211.0421054,2.798187547);(224.04993,1.693093963);(225.0577546,5.892941524);(226.059997,0.9783659347);(226.0655792,2.626033118);(227.0734038,1.54702179);(267.1047022,3.121430756)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9122267372);(55.05422362,0.7406891158);(57.03348852,0.9442778376);(57.06987282,2.301156324);(59.03115062,0.7900858436);(73.01041552,0.9595316998);(75.02606472,2.381862527);(115.0937474,2.64658215);(151.0389659,0.9022986172);(181.0679264,1.240736002);(207.0471913,1.596059821);(209.0628405,2.18029858);(211.114874,0.771536193);(225.0577546,4.195121083);(265.1254373,1.367953303);(281.06598,2.317176667);(281.1203514,0.7688443286);(283.0816292,7.784906839);(283.1360006,1.283421668);(284.0834263,1.867954214);(285.0808665,0.7851679553);(285.0972784,2.50325294);(309.1336627,0.8876012461);(325.1285768,2.414022724);(339.144226,3.956515704);(340.1462859,1.13125273);(340.1520506,1.002555174);(341.1598752,1.478521873);(380.183349,0.8981207228);(381.1911736,3.024498151);(382.1933811,0.969059312)
LC-MS/MS	Quattro_QQQ	Negative	low	View Spectrum	(107.992,46.538);(151.929,70.0);(166.924,100.0)
LC-MS/MS	Quattro_QQQ	Negative	med	View Spectrum	(107.953,100.0);(151.804,5.878);(166.791,1.674)
LC-MS/MS	Quattro_QQQ	Negative	high	View Spectrum	(107.921,100.0);(152.023,1.784);(167.025,2.321)
LC-MS/MS	EI-B (HITACHI M-80)	Positive	Not Available	View Spectrum	(39.0,0.016016016);(41.0,0.018018018);(45.0,0.011011011);(50.0,0.016016016);(51.0,0.037037037);(52.0,0.038038038);(53.0,0.024024024);(55.0,0.014014014);(63.0,0.02002002);(65.0,0.021021021);(69.0,0.015015015);(77.0,0.015015015);(79.0,0.036036036);(80.0,0.016016016);(81.0,0.018018018);(92.0,0.01001001);(97.0,0.1741741742);(107.0,0.017017017);(108.0,0.03003003);(119.0,0.012012012);(121.0,0.012012012);(123.0,0.035035035);(125.0,0.1361361361);(137.0,0.026026026);(151.0,0.1381381381);(152.0,0.014014014);(153.0,0.4624624625);(154.0,0.048048048);(162.0,0.01001001);(168.0,1.0);(169.0,0.1431431431);(170.0,0.016016016)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(79.0,0.001001001);(104.8,0.001001001);(107.8,0.009009009);(123.0,0.042042042);(127.1,0.004004004);(130.7,0.001001001);(152.2,0.017017017);(167.4,1.0)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(59.2,0.016016016);(78.7,0.01001001);(83.1,0.032032032);(91.0,0.2322322322);(108.3,0.5445445445);(123.3,1.0);(137.2,0.007007007);(151.0,0.01001001);(152.2,0.4044044044);(166.9,0.2352352352)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(63.0,0.01001001);(65.2,0.0910910911);(74.7,0.005005005);(80.2,0.011011011);(83.2,0.021021021);(91.0,0.6356356356);(94.2,0.003003003);(108.2,1.0);(123.1,0.0880880881);(150.7,0.01001001);(152.1,0.0970970971)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(40.8,0.028028028);(59.3,0.024024024);(62.9,0.0840840841);(65.2,0.4124124124);(74.6,0.012012012);(78.7,0.016016016);(83.3,0.044044044);(91.1,0.4204204204);(108.3,1.0)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(41.2,0.2002002002);(45.4,0.043043043);(62.7,0.0710710711);(65.0,1.0);(78.6,0.0860860861);(91.0,0.3143143143);(108.0,0.5855855856)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(123.0442,76.0);(152.0109,120.0);(153.0147,22.0);(167.035,999.0);(168.0378,71.0);(235.0224,68.0);(266.9642,22.0);(273.0406,57.0);(289.0703,186.0);(290.0743,31.0);(296.9879,29.0);(303.0359,34.0);(333.0605,94.0);(341.084,32.0);(357.0583,333.0);(357.9616,41.0);(358.0613,57.0);(402.9762,54.0);(403.9749,21.0);(417.9984,27.0);(419.0215,32.0);(425.0431,43.0);(475.0256,55.0);(479.0909,27.0);(479.998,83.0);(531.101,23.0);(541.0648,157.0);(542.0643,37.0);(547.0825,62.0);(602.0339,110.0);(603.0422,26.0);(609.0533,22.0);(652.0198,39.0);(666.0208,31.0);(724.0732,100.0);(725.079,27.0);(731.0838,20.0);(746.054,22.0);(792.0536,23.0);(914.0975,49.0);(915.0936,40.0);(916.103,22.0);(1104.1245,39.0);(1105.1179,25.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(123.0442,76.0);(152.0109,120.0);(153.0147,22.0);(167.035,999.0);(168.0378,71.0);(235.0224,68.0);(266.9642,22.0);(273.0406,57.0);(289.0703,186.0);(290.0743,31.0);(296.9879,29.0);(303.0359,34.0);(333.0605,94.0);(341.084,32.0);(357.0583,333.0);(357.9616,41.0);(358.0613,57.0);(402.9762,54.0);(403.9749,21.0);(417.9984,27.0);(419.0215,32.0);(425.0431,43.0);(475.0256,55.0);(479.0909,27.0);(479.998,83.0);(531.101,23.0);(541.0648,157.0);(542.0643,37.0);(547.0825,62.0);(602.0339,110.0);(603.0422,26.0);(609.0533,22.0);(652.0198,39.0);(666.0208,31.0);(724.0732,100.0);(725.079,27.0);(731.0838,20.0);(746.054,22.0);(792.0536,23.0);(914.0975,49.0);(915.0936,40.0);(916.103,22.0);(1104.1245,39.0);(1105.1179,25.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(108.021,73.0);(123.045,104.0);(152.011,257.0);(167.035,346.0);(168.038,29.0);(230.058,26.0);(245.081,63.0);(273.04,41.0);(274.046,33.0);(289.071,209.0);(290.074,33.0);(303.05,33.0);(333.061,233.0);(334.064,38.0);(341.085,33.0);(357.059,999.0);(358.062,155.0);(359.063,28.0);(417.998,52.0);(419.028,42.0);(475.028,31.0);(479.094,80.0);(479.998,32.0);(483.975,28.0);(541.065,203.0);(542.067,48.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(108.021,73.0);(123.045,104.0);(152.011,257.0);(167.035,346.0);(168.038,29.0);(230.058,26.0);(245.081,63.0);(273.04,41.0);(274.046,33.0);(289.071,209.0);(290.074,33.0);(303.05,33.0);(333.061,233.0);(334.064,38.0);(341.085,33.0);(357.059,999.0);(358.062,155.0);(359.063,28.0);(417.998,52.0);(419.028,42.0);(475.028,31.0);(479.094,80.0);(479.998,32.0);(483.975,28.0);(541.065,203.0);(542.067,48.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(123.0442,76.0);(152.0109,120.0);(153.0147,22.0);(167.035,999.0);(168.0378,71.0);(235.0224,68.0);(266.9642,22.0);(273.0406,57.0);(289.0703,186.0);(290.0743,31.0);(296.9879,29.0);(303.0359,34.0);(333.0605,94.0);(341.084,32.0);(357.0583,333.0);(357.9616,41.0);(358.0613,57.0);(402.9762,54.0);(403.9749,21.0);(417.9984,27.0);(419.0215,32.0);(425.0431,43.0);(475.0256,55.0);(479.0909,27.0);(479.998,83.0);(531.101,23.0);(541.0648,157.0);(542.0643,37.0);(547.0825,62.0);(602.0339,110.0);(603.0422,26.0);(609.0533,22.0);(652.0198,39.0);(666.0208,31.0);(724.0732,100.0);(725.079,27.0);(731.0838,20.0);(746.054,22.0);(792.0536,23.0);(914.0975,49.0);(915.0936,40.0);(916.103,22.0);(1104.1245,39.0);(1105.1179,25.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(108.0216,999.0);(152.0119,370.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(108.021,73.0);(123.045,104.0);(152.011,257.0);(167.035,346.0);(168.038,29.0);(230.058,26.0);(245.081,63.0);(273.04,41.0);(274.046,33.0);(289.071,209.0);(290.074,33.0);(303.05,33.0);(333.061,233.0);(334.064,38.0);(341.085,33.0);(357.059,999.0);(358.062,155.0);(359.063,28.0);(417.998,52.0);(419.028,42.0);(475.028,31.0);(479.094,80.0);(479.998,32.0);(483.975,28.0);(541.065,203.0);(542.067,48.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(108.0229,467.0);(123.0441,363.0);(152.0116,999.0);(167.0353,558.0)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(79.0,0.142735);(104.8,0.142735);(107.8,0.856409);(123.0,4.22495);(127.1,0.428204);(130.7,0.085641);(152.2,1.712818);(167.4,100.0)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(59.2,1.592357);(78.7,0.955414);(83.1,3.184713);(91.0,23.248408);(108.3,54.458599);(123.3,100.0);(137.2,0.7431);(151.0,0.955414);(152.2,40.44586);(166.9,23.566879)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(63.0,0.958466);(65.2,9.105431);(74.7,0.479233);(80.2,1.118211);(83.2,2.076677);(91.0,63.578275);(94.2,0.319489);(108.2,100.0);(123.1,8.785942);(150.7,0.958466);(152.1,9.744409)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(40.8,2.8);(59.3,2.4);(62.9,8.4);(65.2,41.2);(74.6,1.2);(78.7,1.6);(83.3,4.4);(91.1,42.0);(108.3,100.0)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(41.2,20.0);(45.4,4.285714);(62.7,7.142857);(65.0,100.0);(78.6,8.571429);(91.0,31.428571);(108.0,58.571429)
LC-MS/MS	LC-ESI-ITFT	negative	Not Available	View Spectrum	(91.0187,0.168568);(95.0138,0.182392);(95.0503,0.137574);(99.0088,0.155858);(108.0217,10.874611);(121.0297,0.103682);(123.045,19.359399);(152.0113,56.04067);(167.0348,100.0)
LC-MS/MS	Not Available	negative	Not Available	View Spectrum	(50.17131,0.089504);(51.022575,0.191417);(69.046738,0.081872);(72.733047,0.156687);(79.017532,0.129013);(81.032997,0.386755);(83.076683,0.073712);(100.404793,0.087017);(107.012115,1.224765);(123.429382,0.081708);(124.150978,0.093569);(125.022942,0.337559);(137.034973,0.128075);(151.002579,10.333786);(152.005844,0.39809);(166.02626,100.0);(167.029556,4.371527);(173.902008,0.077532);(181.049805,18.019104);(182.053513,0.826759);(182.807999,0.093236)
LC-MS/MS	LC-ESI-TOF	negative	Not Available	View Spectrum	(108.0216,100.0);(152.0119,37.037037)
LC-MS/MS	LC-ESI-TOF	negative	Not Available	View Spectrum	(108.0229,46.746747);(123.0441,36.336336);(152.0116,100.0);(167.0353,55.855856)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00175,9.4);(65.00257,23.5);(80.02608,12.3);(91.019,100.0);(92.37611,1.3);(108.02199,92.4);(108.97511,4.0);(123.04464,12.6);(152.01335,24.1)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(108.0216,100.0);(152.0119,37.04)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(108.0229,46.75);(123.0441,36.34);(152.0116,100.0);(167.0353,55.86)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00222,38.0);(42.71796,1.1);(49.00671,7.5);(63.02222,25.3);(65.00239,100.0);(74.22992,5.0);(91.01757,6.0);(108.02051,43.7)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(91.01861,25.2);(108.02168,36.6);(123.04587,100.0);(152.01294,28.8);(167.0362,41.2)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00457,8.3);(65.0042,45.28);(80.02561,10.53);(91.02178,38.27);(108.0217,100.0);(152.0128,2.71)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00235,36.63);(63.02163,20.31);(65.0042,100.0);(91.01849,31.19);(108.0253,51.86)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(107.01212,1.22);(151.00258,10.33);(166.02626,100.0);(167.02956,4.37);(181.0498,18.02)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(80.02737,1.88);(91.01643,1.84);(108.02357,100.0);(123.04245,6.78);(152.01291,75.1)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(63.02437,3.25);(65.00698,4.02);(91.02178,41.56);(108.0217,100.0);(123.0453,74.79);(152.0128,92.94);(167.0389,50.74)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00235,3.14);(65.0042,22.59);(80.02252,5.17);(91.02178,45.54);(108.0217,100.0);(123.0453,8.82);(152.0128,28.61)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(108.0217,10.87);(123.045,19.36);(152.0113,56.04);(167.0348,100.0)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(44.99765427,0.0130409044);(51.0234751,0.0014659193);(55.01838972,0.0117794249);(57.03403978,0.0532814574);(59.04968984,0.0110450388);(67.01838972,0.0062180445);(69.03403978,0.001568992);(71.01330434,0.0356373958);(73.0289544,0.0525567373);(79.01838972,0.0021040063);(81.03403978,0.0147906001);(83.04968984,0.0011630489);(92.99765427,0.0378991437);(95.01330434,0.012226597);(95.04968984,0.0415441545);(97.0289544,0.0985750929);(99.04460446,0.1830307599);(109.0289544,0.1814116726);(111.008219,0.1158395614);(113.023869,0.0382169993);(115.0395191,0.1445067646);(121.0289544,0.2754727938);(125.023869,0.0308880004);(125.0602545,3.212140009);(127.0395191,0.1088978671);(139.0395191,0.9892756358);(141.0187836,0.2409973152);(143.0344337,0.0709134582);(151.0395191,22.59817159);(153.0187836,0.3812865081);(169.0500838,71.03405451)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(44.99765427,0.0398546943);(51.0234751,0.0843087006);(53.03912516,0.027416052);(55.01838972,0.1063568019);(57.03403978,0.1714331041);(59.04968984,0.2139091585);(67.01838972,0.0612220074);(71.01330434,0.0897315563);(73.0289544,0.0363803952);(79.01838972,0.0635175301);(81.03403978,0.1156969276);(92.99765427,0.0694674605);(95.01330434,0.0878337459);(95.04968984,1.726073221);(97.0289544,0.484658289);(99.04460446,0.0267085025);(109.0289544,1.51321649);(111.008219,0.1808934022);(113.023869,0.0570864536);(115.0395191,0.2139565531);(121.0289544,2.478598741);(123.008219,0.0204045284);(125.023869,0.0948130086);(125.0602545,8.100640982);(127.0395191,0.3214555882);(139.0395191,4.879377619);(141.0187836,0.19045624);(143.0344337,0.1278786285);(151.0395191,40.53644394);(153.0187836,0.645048247);(169.0500838,37.23516143)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,0.3602797866);(51.0234751,7.63212634);(53.03912516,2.209161162);(55.01838972,0.6295144047);(57.03403978,0.9234325396);(67.01838972,3.071394043);(69.03403978,1.056577622);(71.01330434,0.9672778474);(79.01838972,1.773146618);(81.03403978,3.759025243);(83.01330434,0.9071248866);(92.99765427,1.279617617);(95.01330434,0.9398834455);(95.04968984,4.310391292);(97.0289544,7.656276521);(99.04460446,2.481747594);(109.0289544,18.12188651);(111.008219,1.849631865);(113.023869,0.3965731214);(115.0395191,0.5556731504);(121.0289544,9.067592968);(123.008219,0.6341462826);(125.023869,1.17814426);(125.0602545,5.792216895);(127.0395191,0.3802332303);(139.0395191,2.837143641);(141.0187836,0.6519429904);(143.0344337,0.4071531975);(151.0395191,11.12019967);(153.0187836,4.236110399);(169.0500838,2.814374857)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(15.0234751,0.0519255926);(41.00273965,0.0660010074);(49.00782503,0.0063390866);(51.0234751,0.0174765041);(53.00273965,0.0512417844);(55.01838972,0.0930206097);(57.03403978,0.0574741226);(65.00273965,0.003025644);(67.01838972,0.0050056636);(68.99765427,0.0025886284);(69.03403978,0.0138739675);(71.01330434,0.0328229161);(79.01838972,0.0300905273);(81.03403978,0.0189151528);(83.01330434,0.0078672295);(93.03403978,0.2226006977);(95.01330434,0.0624972938);(97.0289544,0.1343863662);(107.0133043,2.57141782);(108.9925689,0.0031322087);(111.008219,0.0162024357);(113.023869,0.0953094683);(119.0133043,0.0065653726);(123.0446045,25.22921114);(125.023869,0.111493016);(137.023869,0.3608055838);(139.0031336,0.0507035771);(141.0187836,0.1867811782);(149.023869,1.560534215);(151.0031336,0.7273535845);(167.0344337,68.20333761)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(15.0234751,0.1035522799);(41.00273965,0.1131901506);(49.00782503,0.0920760625);(51.0234751,0.359047386);(53.00273965,0.0954347612);(55.01838972,0.2350221576);(57.03403978,0.0594366726);(65.00273965,0.2491728528);(67.01838972,1.068707006);(68.99765427,0.1885213435);(69.03403978,0.0214626748);(77.00273965,0.2363024348);(79.01838972,0.1898360211);(81.03403978,0.6349877872);(92.99765427,0.09032145);(93.03403978,2.306965195);(95.01330434,0.5257321344);(97.0289544,0.6196435642);(107.0133043,17.15201352);(108.9925689,1.599471274);(111.008219,0.9261608593);(113.023869,0.0735858764);(119.0133043,0.0595906233);(123.0446045,32.44971684);(125.023869,0.8521252786);(137.023869,1.223688921);(139.0031336,0.2507074819);(141.0187836,0.3001586541);(149.023869,1.713327592);(151.0031336,5.380864046);(167.0344337,30.8291771)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,2.717061166);(44.99765427,0.8112366791);(49.00782503,1.132796717);(51.0234751,2.404602361);(55.01838972,1.538861781);(65.00273965,0.9977122725);(67.01838972,3.057670694);(68.99765427,2.990371005);(69.03403978,0.646331219);(71.01330434,2.513705695);(77.00273965,0.7667040712);(79.01838972,2.58047792);(80.99765427,1.642087168);(81.03403978,1.533486514);(92.99765427,1.07396552);(93.03403978,6.793298635);(95.01330434,4.048458288);(96.99256889,0.7384273475);(97.0289544,4.388579479);(107.0133043,29.28679017);(108.9925689,1.412076221);(111.008219,0.7141383426);(113.023869,0.4719162635);(119.0133043,1.022791895);(120.9925689,0.4964756761);(123.0446045,5.510699963);(125.023869,1.036478902);(137.023869,3.017591136);(149.023869,2.595550946);(151.0031336,10.28327701);(167.0344337,1.776378939)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(123.04515,53.16);(123.04515,53.16);(123.04515,53.16);(123.04515,53.16);(167.03498,100.0);(167.03498,100.0);(167.03498,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(93.03459,7.55);(93.03459,7.55);(107.01385,100.0);(107.01385,100.0);(123.04515,25.69);(123.04515,25.69);(123.04515,25.69);(123.04515,25.69);(151.00368,6.58);(151.00368,6.58)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,34.96);(51.02402,20.43);(55.01894,58.21);(55.01894,58.21);(65.00329,21.21);(67.01894,17.66);(67.01894,17.66);(69.03459,16.73);(69.03459,16.73);(79.01894,71.81);(79.01894,71.81);(93.03459,39.79);(93.03459,39.79);(95.05024,19.03);(95.05024,19.03);(107.01385,100.0);(107.01385,100.0);(109.0295,17.81);(123.00877,24.55);(123.00877,24.55)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(107.04914,15.47);(109.02841,11.24);(109.02841,11.24);(109.02841,11.24);(109.02841,11.24);(123.04406,21.53);(123.04406,21.53);(123.04406,21.53);(123.04406,21.53);(123.04406,21.53);(123.04406,21.53);(123.04406,21.53);(123.04406,21.53);(123.04406,21.53);(125.05971,100.0);(125.05971,100.0);(125.05971,100.0);(125.05971,100.0);(125.05971,100.0);(125.05971,100.0);(125.05971,100.0);(151.03897,32.09);(151.03897,32.09);(151.03897,32.09);(151.03897,32.09);(151.03897,32.09);(151.03897,32.09);(169.04954,35.83);(169.04954,35.83);(169.04954,35.83);(169.04954,35.83);(169.04954,35.83);(169.04954,35.83);(169.04954,35.83)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(44.99711,22.67);(81.03349,14.61);(81.03349,14.61);(81.03349,14.61);(81.03349,14.61);(81.03349,14.61);(95.04914,15.95);(95.04914,15.95);(97.02841,8.7);(97.02841,8.7);(97.02841,8.7);(97.02841,8.7);(97.02841,8.7);(97.02841,8.7);(107.04914,11.31);(109.02841,19.75);(109.02841,19.75);(109.02841,19.75);(109.02841,19.75);(123.04406,70.41);(123.04406,70.41);(123.04406,70.41);(123.04406,70.41);(123.04406,70.41);(123.04406,70.41);(123.04406,70.41);(123.04406,70.41);(123.04406,70.41);(125.05971,21.91);(125.05971,21.91);(125.05971,21.91);(125.05971,21.91);(125.05971,21.91);(125.05971,21.91);(125.05971,21.91);(151.03897,100.0);(151.03897,100.0);(151.03897,100.0);(151.03897,100.0);(151.03897,100.0);(151.03897,100.0);(169.04954,22.16);(169.04954,22.16);(169.04954,22.16);(169.04954,22.16);(169.04954,22.16);(169.04954,22.16);(169.04954,22.16)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,50.68);(43.01784,17.33);(51.02293,100.0);(53.03858,12.76);(55.01784,34.71);(55.01784,34.71);(65.00219,12.28);(67.01784,50.63);(67.01784,50.63);(79.01784,78.42);(79.01784,78.42);(79.01784,78.42);(79.01784,78.42);(81.03349,42.28);(81.03349,42.28);(81.03349,42.28);(81.03349,42.28);(81.03349,42.28);(95.01276,16.16);(95.01276,16.16);(95.01276,16.16);(95.01276,16.16);(97.02841,33.93);(97.02841,33.93);(97.02841,33.93);(97.02841,33.93);(97.02841,33.93);(97.02841,33.93);(109.02841,13.7);(109.02841,13.7);(109.02841,13.7);(109.02841,13.7);(123.04406,10.56);(123.04406,10.56);(123.04406,10.56);(123.04406,10.56);(123.04406,10.56);(123.04406,10.56);(123.04406,10.56);(123.04406,10.56);(123.04406,10.56)

Food Sources

Name	Group
American cranberry	Fruit, Berries	Publications	Show
Date	Fruit, Other fruits	Publications	Show
Olive, black	Fruit, Drupes	Publications	Show
Olive, green	Fruit, Drupes	Publications	Show
Strawberry	Fruit, Berries	Publications	Show
Vanilla	Herbs and Spices	Publications	Show
Whisky	Beverages, Alcoholic	Publications	Show
White wine	Beverages, Alcoholic	Publications	Show

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Caffeic acid	American cranberry	Fruit, Berries	Publications	Show
Ferulic acid	American cranberry	Fruit, Berries	Publications	Show
Caffeic acid	Apple	Fruit, Pomes	Publications	Show
Caffeic acid	Apple juice	Beverages, Non-alcoholic	Publications	Show
Ferulic acid	Apple juice	Beverages, Non-alcoholic	Publications	Show
Caffeic acid	Beer	Beverages, Alcoholic	Publications	Show
Ferulic acid	Beer	Beverages, Alcoholic	Publications	Show
Ferulic acid	Bilberry	Fruit, Berries	Publications	Show
Ferulic acid	Black mulberry	Fruit, Berries	Publications	Show
Cyanidin 3-O-glucoside	Blackberry	Fruit, Berries	Publications	Show
Caffeic acid	Blackberry	Fruit, Berries	Publications	Show
Ferulic acid	Blackberry	Fruit, Berries	Publications	Show
Cyanidin 3-O-glucoside	Blackcurrant	Fruit, Berries	Publications	Show
Caffeic acid	Blueberry	Fruit, Berries	Publications	Show
Dihydrocaffeic acid	Blueberry	Fruit, Berries		Show
Ferulic acid	Blueberry	Fruit, Berries	Publications	Show
Caffeic acid	Broccoli	Vegetables, Cabbages	Publications	Show
Dihydrocaffeic acid	Broccoli	Vegetables, Cabbages		Show
Ferulic acid	Broccoli	Vegetables, Cabbages	Publications	Show
Caffeic acid	Carrot	Vegetables, Root vegetables	Publications	Show
Caffeic acid	Cider	Beverages, Alcoholic	Publications	Show
Dihydrocaffeic acid	Cider	Beverages, Alcoholic		Show
Ferulic acid	Cocoa bean	Cocoa and cocoa products	Publications	Show
Caffeic acid	Coffee	Coffee and coffee products	Publications	Show
Dihydrocaffeic acid	Coffee	Coffee and coffee products		Show
Ferulic acid	Coffee	Coffee and coffee products	Publications	Show
Ferulic acid	Common bean	Pulses and beans	Publications	Show
Ferulic acid	Common walnut	Nuts	Publications	Show
Caffeic acid	Common wheat	Cereals and cereal products	Publications	Show
Dihydrocaffeic acid	Common wheat	Cereals and cereal products		Show
Ferulic acid	Common wheat	Cereals and cereal products	Publications	Show
Dihydrocaffeic acid	Corn	Cereals and cereal products		Show
Ferulic acid	Corn	Cereals and cereal products	Publications	Show
Ferulic acid	Date	Fruit, Other fruits	Publications	Show
Caffeic acid	Eggplant	Vegetables, Fruit vegetables	Publications	Show
Ferulic acid	Eggplant	Vegetables, Fruit vegetables	Publications	Show
Cyanidin 3-O-glucoside	Elderberry	Fruit, Berries	Publications	Show
Caffeic acid	European cranberry	Fruit, Berries	Publications	Show
Ferulic acid	European cranberry	Fruit, Berries	Publications	Show
Cyanidin 3-O-glucoside	European plum	Fruit, Drupes	Publications	Show
Caffeic acid	European plum	Fruit, Drupes	Publications	Show
Ferulic acid	Fennel	Herbs and Spices	Publications	Show
Ferulic acid	Grapefruit	Fruit, Citrus	Publications	Show
Dihydrocaffeic acid	Grapes	Fruit, Berries		Show
Ferulic acid	Hard wheat	Cereals and cereal products	Publications	Show
Dihydrocaffeic acid	Lemon	Fruit, Citrus		Show
Cyanidin 3-O-glucoside	Lettuce	Vegetables, Leaf vegetables	Publications	Show
Dihydrocaffeic acid	Lettuce	Vegetables, Leaf vegetables		Show
Dihydrocaffeic acid	Lime	Fruit, Citrus		Show
Caffeic acid	Mate	Teas and herbal teas	Publications	Show
Cyanidin 3-O-glucoside	Olive, black	Fruit, Drupes	Publications	Show
Caffeic acid	Olive, black	Fruit, Drupes	Publications	Show
Dihydrocaffeic acid	Olive, black	Fruit, Drupes	Publications	Show
Ferulic acid	Olive, black	Fruit, Drupes	Publications	Show
Caffeic acid	Olive, green	Fruit, Drupes	Publications	Show
Dihydrocaffeic acid	Olive, green	Fruit, Drupes	Publications	Show
Ferulic acid	Olive, green	Fruit, Drupes	Publications	Show
Ferulic acid	Orange juice	Beverages, Non-alcoholic	Publications	Show
Cyanidin 3-O-glucoside	Peach	Fruit, Drupes	Publications	Show
Caffeic acid	Pear	Fruit, Pomes	Publications	Show
Cyanidin 3-O-glucoside	Pomegranate juice	Beverages, Non-alcoholic	Publications	Show
Ferulic acid	Rapeseed	Oilseed crops	Publications	Show
Cyanidin 3-O-glucoside	Red raspberry	Fruit, Berries	Publications	Show
Ferulic acid	Red raspberry	Fruit, Berries	Publications	Show
Ferulic acid	Rice	Cereals and cereal products	Publications	Show
Ferulic acid	Rosemary	Herbs and Spices	Publications	Show
Ferulic acid	Rye bread	Cereals and cereal products	Publications	Show
Dihydrocaffeic acid	Spinach	Vegetables, Leaf vegetables		Show
Ferulic acid	Spinach	Vegetables, Leaf vegetables	Publications	Show
Cyanidin 3-O-glucoside	Strawberry	Fruit, Berries	Publications	Show
Caffeic acid	Strawberry	Fruit, Berries	Publications	Show
Ferulic acid	Strawberry	Fruit, Berries	Publications	Show
Cyanidin 3-O-glucoside	Sweet cherry	Fruit, Drupes	Publications	Show
Caffeic acid	Sweet cherry	Fruit, Drupes	Publications	Show
Ferulic acid	Sweet orange	Fruit, Citrus	Publications	Show
Ferulic acid	Tarragon	Herbs and Spices	Publications	Show
Caffeic acid	Tomato	Vegetables, Fruit vegetables	Publications	Show
Ferulic acid	Tomato	Vegetables, Fruit vegetables	Publications	Show
Dihydrocaffeic acid	Wheat bread	Cereals and cereal products		Show
Ferulic acid	White wine	Beverages, Alcoholic	Publications	Show
Caffeic acid	White wine grape	Fruit, Berries	Publications	Show

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
Vanillic acid	Vanillic acid-4-O-sulfate	human	plasma	host metabolism	Not Available	0.5-2µmol/L	Not Available	C₈H₈O₇S	247.999073772	Detailed Intervention Studies	Publications
Cyanidin 3-O-glucoside	Vanillic acid	human	feces, serum, urine	Not Available	Not Available	Not Available	Not Available	C₈H₈O₄	168.042258738		Publications
Caffeic acid	Vanillic acid	human	urine	host metabolism	Not Available	Not Available	Not Available	C₈H₈O₄	168.042258738		Publications
Dihydrocaffeic acid	Vanillic acid	rat	urine	Not Available	Not Available	Not Available	Not Available	C₈H₈O₄	168.042258738
Ferulic acid	Vanillic acid	human rat	urine	Not Available	Not Available	Not Available	Not Available	C₈H₈O₄	168.042258738		Publications
Orange flavanones	Vanillic acid	human	urine	host-gut microbiota co-metabolite	Not Available	Not Available	Not Available	C₈H₈O₄	168.042258738	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Vanillic acid