PhytoHub: Showing entry for Hippuric acid

Hippuric acid

Identification

PhytoHub ID

PHUB001174

Name

Hippuric acid

Systematic Name

Hippuric acid

Synonyms

Hippurate
N-benzoylglycine

CAS Number

495-69-2

Average Mass

179.175

Monoisotopic Mass

179.058243154

Chemical Formula

C₉H₉NO₃

IUPAC Name

2-(phenylformamido)acetic acid

InChI Key

QIAFMBKCNZACKA-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)

SMILES

OC(=O)CNC(=O)C1=CC=CC=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.18e+00 g/l
LogS (ALOGPS): -2.18
LogP (ALOGPS): 0.23
Hydrogen Acceptors: 3
Hydrogen Donors: 2
Rotatable Bond Count: 3
Polar Surface Area: 66.4
Refractivity: 46.1177
Polarizability: 17.563914546109665
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -1.3083417398569686
pKa (strongest acidic): 3.5912387558835803
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

Taxonomy as Metabolite

Family: (Poly)phenol metabolites
Class: Phenolic acid metabolites
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
5-O-Caffeoylquinic acid	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show Food Phytochemical
Coumaric acid (p-)	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show Food Phytochemical
Ferulic acid	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show Food Phytochemical
Quinic acid	Miscellaneous phytochemicals	Miscellaneous phytochemicals	Not Available	Show Food Phytochemical
(-)-Epicatechin	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Orange flavanones	Polyphenols	Flavonoids	Flavanones	Show Food Phytochemical
Green tea Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Chocolate flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Black tea Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Coffee Chlorogenic acids	Polyphenols	Phenolic acids	Hydroxycinnamic acids	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: Hippuric acids
Alternative Parent Names: ["Benzoyl derivatives", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "N-acyl-alpha amino acids", "Organic oxides", "Organonitrogen compounds", "Organopnictogen compounds", "Secondary carboxylic acid amides"]
External Descriptor Annotations: ["N-acylglycine"]
Substituent Names: ["Alpha-amino acid or derivatives", "Aromatic homomonocyclic compound", "Benzoyl", "Carbonyl group", "Carboxamide group", "Carboxylic acid", "Carboxylic acid derivative", "Hippuric acid", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "N-acyl-alpha amino acid or derivatives", "N-acyl-alpha-amino acid", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Secondary carboxylic acid amide"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum	(85.0,0.003003003);(86.0,0.021021021);(87.0,0.008008008);(88.0,0.008008008);(89.0,0.036036036);(90.0,0.022022022);(91.0,0.3213213213);(92.0,0.027027027);(93.0,0.004004004);(95.0,0.001001001);(96.0,0.001001001);(99.0,0.001001001);(100.0,0.012012012);(101.0,0.011011011);(102.0,0.006006006);(103.0,0.03003003);(104.0,0.025025025);(105.0,1.0);(106.0,0.0820820821);(107.0,0.008008008);(114.0,0.001001001);(115.0,0.006006006);(116.0,0.049049049);(117.0,0.0760760761);(118.0,0.012012012);(119.0,0.009009009);(120.0,0.001001001);(121.0,0.006006006);(129.0,0.001001001);(130.0,0.008008008);(131.0,0.012012012);(132.0,0.007007007);(133.0,0.034034034);(134.0,0.008008008);(135.0,0.013013013);(136.0,0.001001001);(137.0,0.001001001);(143.0,0.001001001);(144.0,0.01001001);(145.0,0.002002002);(146.0,0.01001001);(147.0,0.0910910911);(148.0,0.019019019);(149.0,0.016016016);(150.0,0.002002002);(151.0,0.001001001);(158.0,0.001001001);(159.0,0.001001001);(160.0,0.001001001);(161.0,0.006006006);(162.0,0.01001001);(163.0,0.017017017);(164.0,0.003003003);(165.0,0.001001001);(174.0,0.008008008);(175.0,0.002002002);(176.0,0.003003003);(177.0,0.018018018);(178.0,0.041041041);(179.0,0.009009009);(180.0,0.002002002);(189.0,0.001001001);(190.0,0.029029029);(191.0,0.006006006);(192.0,0.023023023);(193.0,0.004004004);(194.0,0.001001001);(204.0,0.032032032);(205.0,0.018018018);(206.0,0.1761761762);(207.0,0.034034034);(208.0,0.01001001);(209.0,0.001001001);(218.0,0.009009009);(219.0,0.001001001);(220.0,0.001001001);(232.0,0.001001001);(233.0,0.035035035);(234.0,0.008008008);(235.0,0.002002002);(236.0,0.004004004);(237.0,0.001001001);(264.0,0.003003003);(265.0,0.001001001);(278.0,0.008008008);(279.0,0.002002002);(280.0,0.024024024);(281.0,0.011011011);(282.0,0.003003003);(283.0,0.001001001);(306.0,0.001001001);(308.0,0.029029029);(309.0,0.009009009);(310.0,0.003003003);(322.0,0.013013013);(323.0,0.017017017);(324.0,0.005005005);(325.0,0.002002002)
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum	(85.0,0.001001001);(86.0,0.016016016);(87.0,0.019019019);(88.0,0.015015015);(89.0,0.011011011);(90.0,0.006006006);(91.0,0.012012012);(92.0,0.001001001);(93.0,0.002002002);(96.0,0.01001001);(100.0,0.005005005);(101.0,0.005005005);(102.0,0.009009009);(103.0,0.014014014);(104.0,0.029029029);(105.0,1.0);(106.0,0.0840840841);(107.0,0.006006006);(116.0,0.017017017);(117.0,0.024024024);(118.0,0.017017017);(119.0,0.003003003);(121.0,0.004004004);(130.0,0.005005005);(131.0,0.002002002);(132.0,0.004004004);(133.0,0.007007007);(134.0,0.016016016);(135.0,0.012012012);(146.0,0.001001001);(147.0,0.001001001);(148.0,0.004004004);(149.0,0.005005005);(161.0,0.006006006);(162.0,0.003003003);(163.0,0.01001001);(164.0,0.001001001);(176.0,0.001001001);(177.0,0.012012012);(178.0,0.002002002);(179.0,0.002002002);(190.0,0.045045045);(191.0,0.011011011);(192.0,0.014014014);(193.0,0.001001001);(204.0,0.002002002);(205.0,0.001001001);(206.0,0.3563563564);(207.0,0.0940940941);(208.0,0.024024024);(209.0,0.003003003);(236.0,0.049049049);(237.0,0.008008008);(238.0,0.001001001);(251.0,0.001001001)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.006);(71.0,0.004);(72.0,0.035);(76.0,0.055);(77.0,0.684);(78.0,0.045);(79.0,0.005);(80.0,0.0);(81.0,0.001);(82.0,0.001);(83.0,0.001);(84.0,0.001);(85.0,0.001);(86.0,0.016);(87.0,0.018);(88.0,0.014);(89.0,0.011);(90.0,0.006);(91.0,0.012);(92.0,0.002);(93.0,0.002);(94.0,0.0);(95.0,0.001);(96.0,0.008);(97.0,0.001);(98.0,0.0);(99.0,0.0);(100.0,0.005);(101.0,0.005);(102.0,0.009);(103.0,0.014);(104.0,0.03);(105.0,1.0);(106.0,0.079);(107.0,0.006);(108.0,0.001);(109.0,0.001);(110.0,0.0);(111.0,0.0);(114.0,0.0);(115.0,0.001);(116.0,0.016);(117.0,0.025);(118.0,0.018);(119.0,0.004);(120.0,0.001);(121.0,0.006);(122.0,0.001);(123.0,0.0);(126.0,0.0);(127.0,0.0);(128.0,0.0);(129.0,0.0);(130.0,0.005);(131.0,0.003);(132.0,0.006);(133.0,0.007);(134.0,0.017);(135.0,0.014);(136.0,0.002);(137.0,0.001);(138.0,0.0);(139.0,0.0);(143.0,0.0);(144.0,0.0);(145.0,0.001);(146.0,0.001);(150.0,0.001);(151.0,0.001);(152.0,0.0);(153.0,0.0);(158.0,0.0);(159.0,0.001);(160.0,0.001);(161.0,0.007);(162.0,0.004);(163.0,0.011);(164.0,0.002);(165.0,0.001);(166.0,0.0);(170.0,0.0);(171.0,0.0);(172.0,0.0);(173.0,0.0);(174.0,0.0);(175.0,0.0);(176.0,0.001);(177.0,0.013);(178.0,0.003);(179.0,0.003);(180.0,0.001);(181.0,0.0);(182.0,0.0);(183.0,0.0);(184.0,0.0);(185.0,0.0);(187.0,0.0);(188.0,0.0);(189.0,0.001);(190.0,0.043);(191.0,0.009);(192.0,0.013);(193.0,0.002);(194.0,0.001);(195.0,0.0);(196.0,0.0);(197.0,0.0);(198.0,0.0);(199.0,0.0);(200.0,0.0);(201.0,0.0);(202.0,0.0);(203.0,0.0);(204.0,0.003);(205.0,0.002);(206.0,0.372);(207.0,0.086);(208.0,0.022);(209.0,0.003);(210.0,0.0);(211.0,0.0);(212.0,0.0);(213.0,0.0);(214.0,0.0);(218.0,0.0);(220.0,0.0);(221.0,0.0);(222.0,0.0);(224.0,0.0);(226.0,0.0);(227.0,0.0);(233.0,0.001);(234.0,0.0);(235.0,0.0);(236.0,0.042);(237.0,0.007);(238.0,0.002);(239.0,0.0);(240.0,0.0);(250.0,0.0);(251.0,0.001);(252.0,0.0);(253.0,0.0);(255.0,0.0);(265.0,0.0);(266.0,0.0);(268.0,0.0);(280.0,0.0);(281.0,0.0);(308.0,0.0);(322.0,0.0);(325.0,0.0);(327.0,0.0);(334.0,0.0);(341.0,0.0);(374.0,0.0);(401.0,0.0);(404.0,0.0);(447.0,0.0);(465.0,0.0);(477.0,0.0);(490.0,0.0);(492.0,0.0);(496.0,0.0);(512.0,0.0);(519.0,0.0);(523.0,0.0);(536.0,0.0);(570.0,0.0);(575.0,0.0);(578.0,0.0);(581.0,0.0)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.006);(71.0,0.005);(72.0,0.022);(76.0,0.031);(77.0,0.25);(78.0,0.017);(80.0,0.0);(81.0,0.001);(82.0,0.0);(83.0,0.001);(84.0,0.002);(85.0,0.002);(86.0,0.016);(87.0,0.005);(88.0,0.006);(89.0,0.032);(90.0,0.021);(91.0,0.373);(92.0,0.027);(93.0,0.003);(94.0,0.0);(95.0,0.001);(96.0,0.0);(97.0,0.0);(98.0,0.0);(99.0,0.001);(100.0,0.01);(101.0,0.008);(102.0,0.004);(103.0,0.035);(104.0,0.025);(105.0,1.0);(106.0,0.079);(107.0,0.008);(108.0,0.001);(109.0,0.001);(110.0,0.001);(111.0,0.0);(112.0,0.0);(113.0,0.001);(114.0,0.001);(115.0,0.006);(116.0,0.047);(117.0,0.077);(118.0,0.012);(119.0,0.008);(120.0,0.002);(121.0,0.006);(122.0,0.001);(123.0,0.0);(124.0,0.0);(125.0,0.0);(126.0,0.0);(127.0,0.0);(128.0,0.0);(129.0,0.001);(130.0,0.008);(131.0,0.013);(132.0,0.008);(133.0,0.037);(134.0,0.008);(135.0,0.013);(136.0,0.002);(137.0,0.001);(138.0,0.0);(139.0,0.0);(140.0,0.0);(141.0,0.0);(142.0,0.001);(143.0,0.001);(144.0,0.01);(145.0,0.004);(146.0,0.01);(150.0,0.003);(151.0,0.001);(152.0,0.0);(153.0,0.0);(154.0,0.0);(155.0,0.0);(156.0,0.0);(157.0,0.0);(158.0,0.001);(159.0,0.001);(160.0,0.002);(161.0,0.008);(162.0,0.011);(163.0,0.023);(164.0,0.004);(165.0,0.002);(166.0,0.0);(167.0,0.0);(168.0,0.0);(169.0,0.0);(170.0,0.0);(171.0,0.0);(172.0,0.001);(173.0,0.0);(174.0,0.009);(175.0,0.002);(176.0,0.004);(177.0,0.027);(178.0,0.059);(179.0,0.012);(180.0,0.003);(181.0,0.001);(182.0,0.0);(183.0,0.0);(184.0,0.0);(185.0,0.0);(186.0,0.0);(187.0,0.0);(188.0,0.001);(189.0,0.001);(190.0,0.03);(191.0,0.006);(192.0,0.027);(193.0,0.005);(194.0,0.001);(195.0,0.0);(196.0,0.0);(197.0,0.0);(198.0,0.0);(199.0,0.0);(200.0,0.0);(201.0,0.0);(202.0,0.001);(203.0,0.001);(204.0,0.041);(205.0,0.023);(206.0,0.211);(207.0,0.041);(208.0,0.012);(209.0,0.002);(210.0,0.0);(211.0,0.0);(212.0,0.0);(213.0,0.0);(214.0,0.0);(215.0,0.0);(216.0,0.0);(217.0,0.001);(218.0,0.01);(219.0,0.002);(220.0,0.001);(221.0,0.001);(222.0,0.0);(223.0,0.0);(224.0,0.0);(225.0,0.0);(226.0,0.0);(227.0,0.0);(228.0,0.0);(229.0,0.0);(230.0,0.0);(231.0,0.0);(232.0,0.002);(233.0,0.058);(234.0,0.015);(235.0,0.004);(236.0,0.002);(237.0,0.001);(238.0,0.0);(239.0,0.0);(240.0,0.0);(242.0,0.0);(246.0,0.0);(247.0,0.0);(248.0,0.0);(249.0,0.0);(250.0,0.0);(251.0,0.001);(252.0,0.0);(253.0,0.0);(254.0,0.0);(257.0,0.0);(261.0,0.0);(262.0,0.001);(263.0,0.001);(264.0,0.005);(265.0,0.002);(266.0,0.001);(267.0,0.0);(268.0,0.0);(269.0,0.0);(271.0,0.0);(272.0,0.0);(273.0,0.0);(274.0,0.0);(275.0,0.0);(276.0,0.0);(277.0,0.0);(278.0,0.012);(279.0,0.004);(280.0,0.032);(281.0,0.012);(282.0,0.004);(283.0,0.001);(284.0,0.0);(285.0,0.0);(286.0,0.0);(287.0,0.0);(288.0,0.0);(289.0,0.0);(290.0,0.0);(291.0,0.0);(292.0,0.0);(293.0,0.0);(294.0,0.0);(295.0,0.0);(296.0,0.0);(297.0,0.0);(298.0,0.0);(299.0,0.0);(300.0,0.0);(301.0,0.0);(302.0,0.0);(303.0,0.0);(304.0,0.0);(305.0,0.0);(306.0,0.002);(307.0,0.001);(308.0,0.033);(309.0,0.009);(310.0,0.004);(311.0,0.001);(312.0,0.0);(313.0,0.0);(314.0,0.0);(315.0,0.0);(316.0,0.0);(321.0,0.001);(322.0,0.021);(323.0,0.022);(324.0,0.007);(325.0,0.002);(326.0,0.001);(327.0,0.0);(328.0,0.0);(329.0,0.0);(330.0,0.0);(331.0,0.0);(343.0,0.0);(344.0,0.0);(346.0,0.0);(347.0,0.0);(362.0,0.0);(379.0,0.0)
GC-MS	EI-B	positive	Not Available	View Spectrum	(51.0,35.68);(52.0,3.01);(53.0,1.18);(55.0,1.82);(56.0,2.78);(57.0,2.09);(67.0,1.25);(69.0,2.36);(73.0,1.56);(74.0,4.19);(75.0,3.58);(76.0,11.81);(77.0,95.99);(78.0,7.62);(81.0,1.21);(103.0,1.18);(104.0,10.97);(105.0,99.99);(106.0,12.54);(133.0,1.18);(134.0,21.08);(135.0,27.18);(136.0,2.7);(161.0,1.25);(179.0,2.47)
GC-MS	EI-B	positive	Not Available	View Spectrum	(51.0,1.33);(52.0,10.48);(53.0,5.32);(54.0,50.74);(55.0,4.15);(56.0,2.66);(57.0,0.16);(59.0,0.16);(61.0,0.16);(63.0,0.16);(71.0,0.16);(72.0,0.16);(73.0,0.16);(76.0,2.49);(77.0,2.32);(78.0,1.33);(79.0,0.16);(80.0,4.15);(81.0,13.31);(82.0,78.53);(83.0,6.65);(85.0,0.16);(86.0,0.16);(95.0,0.16);(96.0,0.16);(97.0,0.16);(105.0,2.32);(106.0,0.16);(107.0,0.16);(108.0,0.99);(109.0,14.47);(110.0,99.99);(111.0,7.98);(117.0,0.16);(120.0,0.16);(121.0,0.16);(127.0,0.16);(132.0,0.16);(136.0,0.16);(138.0,6.32);(139.0,7.65);(140.0,19.63);(141.0,1.16);(142.0,0.16);(165.0,0.16);(166.0,0.16);(184.0,0.99);(185.0,0.16)
GC-MS	EI-B	positive	Not Available	View Spectrum	(30.0,2.7);(39.0,3.7);(45.0,1.6);(50.0,12.6);(52.0,3.3);(56.0,1.9);(74.0,3.6);(75.0,0.33);(76.0,5.3);(77.0,76.4);(78.0,6.8);(105.0,99.99);(106.0,7.9);(134.0,15.0);(135.0,28.7);(136.0,0.26);(161.0,1.2);(179.0,2.0)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,0.3003);(86.0,2.102102);(87.0,0.800801);(88.0,0.800801);(89.0,3.603604);(90.0,2.202202);(91.0,32.132132);(92.0,2.702703);(93.0,0.4004);(95.0,0.1001);(96.0,0.1001);(99.0,0.1001);(100.0,1.201201);(101.0,1.101101);(102.0,0.600601);(103.0,3.003003);(104.0,2.502503);(105.0,100.0);(106.0,8.208208);(107.0,0.800801);(114.0,0.1001);(115.0,0.600601);(116.0,4.904905);(117.0,7.607608);(118.0,1.201201);(119.0,0.900901);(120.0,0.1001);(121.0,0.600601);(129.0,0.1001);(130.0,0.800801);(131.0,1.201201);(132.0,0.700701);(133.0,3.403403);(134.0,0.800801);(135.0,1.301301);(136.0,0.1001);(137.0,0.1001);(143.0,0.1001);(144.0,1.001001);(145.0,0.2002);(146.0,1.001001);(147.0,9.109109);(148.0,1.901902);(149.0,1.601602);(150.0,0.2002);(151.0,0.1001);(158.0,0.1001);(159.0,0.1001);(160.0,0.1001);(161.0,0.600601);(162.0,1.001001);(163.0,1.701702);(164.0,0.3003);(165.0,0.1001);(174.0,0.800801);(175.0,0.2002);(176.0,0.3003);(177.0,1.801802);(178.0,4.104104);(179.0,0.900901);(180.0,0.2002);(189.0,0.1001);(190.0,2.902903);(191.0,0.600601);(192.0,2.302302);(193.0,0.4004);(194.0,0.1001);(204.0,3.203203);(205.0,1.801802);(206.0,17.617618);(207.0,3.403403);(208.0,1.001001);(209.0,0.1001);(218.0,0.900901);(219.0,0.1001);(220.0,0.1001);(232.0,0.1001);(233.0,3.503504);(234.0,0.800801);(235.0,0.2002);(236.0,0.4004);(237.0,0.1001);(264.0,0.3003);(265.0,0.1001);(278.0,0.800801);(279.0,0.2002);(280.0,2.402402);(281.0,1.101101);(282.0,0.3003);(283.0,0.1001);(306.0,0.1001);(308.0,2.902903);(309.0,0.900901);(310.0,0.3003);(322.0,1.301301);(323.0,1.701702);(324.0,0.500501);(325.0,0.2002)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,0.1001);(86.0,1.601602);(87.0,1.901902);(88.0,1.501502);(89.0,1.101101);(90.0,0.600601);(91.0,1.201201);(92.0,0.1001);(93.0,0.2002);(96.0,1.001001);(100.0,0.500501);(101.0,0.500501);(102.0,0.900901);(103.0,1.401401);(104.0,2.902903);(105.0,100.0);(106.0,8.408408);(107.0,0.600601);(116.0,1.701702);(117.0,2.402402);(118.0,1.701702);(119.0,0.3003);(121.0,0.4004);(130.0,0.500501);(131.0,0.2002);(132.0,0.4004);(133.0,0.700701);(134.0,1.601602);(135.0,1.201201);(146.0,0.1001);(147.0,0.1001);(148.0,0.4004);(149.0,0.500501);(161.0,0.600601);(162.0,0.3003);(163.0,1.001001);(164.0,0.1001);(176.0,0.1001);(177.0,1.201201);(178.0,0.2002);(179.0,0.2002);(190.0,4.504505);(191.0,1.101101);(192.0,1.401401);(193.0,0.1001);(204.0,0.2002);(205.0,0.1001);(206.0,35.635636);(207.0,9.409409);(208.0,2.402402);(209.0,0.3003);(236.0,4.904905);(237.0,0.800801);(238.0,0.1001);(251.0,0.1001)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.006);(71.0,0.004);(72.0,0.035);(76.0,0.055);(77.0,0.684);(78.0,0.045);(79.0,0.005);(80.0,0.0);(81.0,0.001);(82.0,0.001);(83.0,0.001);(84.0,0.001);(85.0,0.001);(86.0,0.016);(87.0,0.018);(88.0,0.014);(89.0,0.011);(90.0,0.006);(91.0,0.012);(92.0,0.002);(93.0,0.002);(94.0,0.0);(95.0,0.001);(96.0,0.008);(97.0,0.001);(98.0,0.0);(99.0,0.0);(100.0,0.005);(101.0,0.005);(102.0,0.009);(103.0,0.014);(104.0,0.03);(105.0,1.0);(106.0,0.079);(107.0,0.006);(108.0,0.001);(109.0,0.001);(110.0,0.0);(111.0,0.0);(114.0,0.0);(115.0,0.001);(116.0,0.016);(117.0,0.025);(118.0,0.018);(119.0,0.004);(120.0,0.001);(121.0,0.006);(122.0,0.001);(123.0,0.0);(126.0,0.0);(127.0,0.0);(128.0,0.0);(129.0,0.0);(130.0,0.005);(131.0,0.003);(132.0,0.006);(133.0,0.007);(134.0,0.017);(135.0,0.014);(136.0,0.002);(137.0,0.001);(138.0,0.0);(139.0,0.0);(143.0,0.0);(144.0,0.0);(145.0,0.001);(146.0,0.001);(150.0,0.001);(151.0,0.001);(152.0,0.0);(153.0,0.0);(158.0,0.0);(159.0,0.001);(160.0,0.001);(161.0,0.007);(162.0,0.004);(163.0,0.011);(164.0,0.002);(165.0,0.001);(166.0,0.0);(170.0,0.0);(171.0,0.0);(172.0,0.0);(173.0,0.0);(174.0,0.0);(175.0,0.0);(176.0,0.001);(177.0,0.013);(178.0,0.003);(179.0,0.003);(180.0,0.001);(181.0,0.0);(182.0,0.0);(183.0,0.0);(184.0,0.0);(185.0,0.0);(187.0,0.0);(188.0,0.0);(189.0,0.001);(190.0,0.043);(191.0,0.009);(192.0,0.013);(193.0,0.002);(194.0,0.001);(195.0,0.0);(196.0,0.0);(197.0,0.0);(198.0,0.0);(199.0,0.0);(200.0,0.0);(201.0,0.0);(202.0,0.0);(203.0,0.0);(204.0,0.003);(205.0,0.002);(206.0,0.372);(207.0,0.086);(208.0,0.022);(209.0,0.003);(210.0,0.0);(211.0,0.0);(212.0,0.0);(213.0,0.0);(214.0,0.0);(218.0,0.0);(220.0,0.0);(221.0,0.0);(222.0,0.0);(224.0,0.0);(226.0,0.0);(227.0,0.0);(233.0,0.001);(234.0,0.0);(235.0,0.0);(236.0,0.042);(237.0,0.007);(238.0,0.002);(239.0,0.0);(240.0,0.0);(250.0,0.0);(251.0,0.001);(252.0,0.0);(253.0,0.0);(255.0,0.0);(265.0,0.0);(266.0,0.0);(268.0,0.0);(280.0,0.0);(281.0,0.0);(308.0,0.0);(322.0,0.0);(325.0,0.0);(327.0,0.0);(334.0,0.0);(341.0,0.0);(374.0,0.0);(401.0,0.0);(404.0,0.0);(447.0,0.0);(465.0,0.0);(477.0,0.0);(490.0,0.0);(492.0,0.0);(496.0,0.0);(512.0,0.0);(519.0,0.0);(523.0,0.0);(536.0,0.0);(570.0,0.0);(575.0,0.0);(578.0,0.0);(581.0,0.0)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.006);(71.0,0.005);(72.0,0.022);(76.0,0.031);(77.0,0.25);(78.0,0.017);(80.0,0.0);(81.0,0.001);(82.0,0.0);(83.0,0.001);(84.0,0.002);(85.0,0.002);(86.0,0.016);(87.0,0.005);(88.0,0.006);(89.0,0.032);(90.0,0.021);(91.0,0.373);(92.0,0.027);(93.0,0.003);(94.0,0.0);(95.0,0.001);(96.0,0.0);(97.0,0.0);(98.0,0.0);(99.0,0.001);(100.0,0.01);(101.0,0.008);(102.0,0.004);(103.0,0.035);(104.0,0.025);(105.0,1.0);(106.0,0.079);(107.0,0.008);(108.0,0.001);(109.0,0.001);(110.0,0.001);(111.0,0.0);(112.0,0.0);(113.0,0.001);(114.0,0.001);(115.0,0.006);(116.0,0.047);(117.0,0.077);(118.0,0.012);(119.0,0.008);(120.0,0.002);(121.0,0.006);(122.0,0.001);(123.0,0.0);(124.0,0.0);(125.0,0.0);(126.0,0.0);(127.0,0.0);(128.0,0.0);(129.0,0.001);(130.0,0.008);(131.0,0.013);(132.0,0.008);(133.0,0.037);(134.0,0.008);(135.0,0.013);(136.0,0.002);(137.0,0.001);(138.0,0.0);(139.0,0.0);(140.0,0.0);(141.0,0.0);(142.0,0.001);(143.0,0.001);(144.0,0.01);(145.0,0.004);(146.0,0.01);(150.0,0.003);(151.0,0.001);(152.0,0.0);(153.0,0.0);(154.0,0.0);(155.0,0.0);(156.0,0.0);(157.0,0.0);(158.0,0.001);(159.0,0.001);(160.0,0.002);(161.0,0.008);(162.0,0.011);(163.0,0.023);(164.0,0.004);(165.0,0.002);(166.0,0.0);(167.0,0.0);(168.0,0.0);(169.0,0.0);(170.0,0.0);(171.0,0.0);(172.0,0.001);(173.0,0.0);(174.0,0.009);(175.0,0.002);(176.0,0.004);(177.0,0.027);(178.0,0.059);(179.0,0.012);(180.0,0.003);(181.0,0.001);(182.0,0.0);(183.0,0.0);(184.0,0.0);(185.0,0.0);(186.0,0.0);(187.0,0.0);(188.0,0.001);(189.0,0.001);(190.0,0.03);(191.0,0.006);(192.0,0.027);(193.0,0.005);(194.0,0.001);(195.0,0.0);(196.0,0.0);(197.0,0.0);(198.0,0.0);(199.0,0.0);(200.0,0.0);(201.0,0.0);(202.0,0.001);(203.0,0.001);(204.0,0.041);(205.0,0.023);(206.0,0.211);(207.0,0.041);(208.0,0.012);(209.0,0.002);(210.0,0.0);(211.0,0.0);(212.0,0.0);(213.0,0.0);(214.0,0.0);(215.0,0.0);(216.0,0.0);(217.0,0.001);(218.0,0.01);(219.0,0.002);(220.0,0.001);(221.0,0.001);(222.0,0.0);(223.0,0.0);(224.0,0.0);(225.0,0.0);(226.0,0.0);(227.0,0.0);(228.0,0.0);(229.0,0.0);(230.0,0.0);(231.0,0.0);(232.0,0.002);(233.0,0.058);(234.0,0.015);(235.0,0.004);(236.0,0.002);(237.0,0.001);(238.0,0.0);(239.0,0.0);(240.0,0.0);(242.0,0.0);(246.0,0.0);(247.0,0.0);(248.0,0.0);(249.0,0.0);(250.0,0.0);(251.0,0.001);(252.0,0.0);(253.0,0.0);(254.0,0.0);(257.0,0.0);(261.0,0.0);(262.0,0.001);(263.0,0.001);(264.0,0.005);(265.0,0.002);(266.0,0.001);(267.0,0.0);(268.0,0.0);(269.0,0.0);(271.0,0.0);(272.0,0.0);(273.0,0.0);(274.0,0.0);(275.0,0.0);(276.0,0.0);(277.0,0.0);(278.0,0.012);(279.0,0.004);(280.0,0.032);(281.0,0.012);(282.0,0.004);(283.0,0.001);(284.0,0.0);(285.0,0.0);(286.0,0.0);(287.0,0.0);(288.0,0.0);(289.0,0.0);(290.0,0.0);(291.0,0.0);(292.0,0.0);(293.0,0.0);(294.0,0.0);(295.0,0.0);(296.0,0.0);(297.0,0.0);(298.0,0.0);(299.0,0.0);(300.0,0.0);(301.0,0.0);(302.0,0.0);(303.0,0.0);(304.0,0.0);(305.0,0.0);(306.0,0.002);(307.0,0.001);(308.0,0.033);(309.0,0.009);(310.0,0.004);(311.0,0.001);(312.0,0.0);(313.0,0.0);(314.0,0.0);(315.0,0.0);(316.0,0.0);(321.0,0.001);(322.0,0.021);(323.0,0.022);(324.0,0.007);(325.0,0.002);(326.0,0.001);(327.0,0.0);(328.0,0.0);(329.0,0.0);(330.0,0.0);(331.0,0.0);(343.0,0.0);(344.0,0.0);(346.0,0.0);(347.0,0.0);(362.0,0.0);(379.0,0.0)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,0.3003);(86.0,2.102102);(87.0,0.600601);(88.0,0.700701);(89.0,3.703704);(90.0,2.402402);(91.0,42.542543);(92.0,2.902903);(93.0,0.4004);(95.0,0.1001);(99.0,0.1001);(100.0,1.201201);(101.0,0.900901);(102.0,0.500501);(103.0,4.404404);(104.0,2.502503);(105.0,100.0);(106.0,7.507508);(107.0,0.700701);(115.0,0.600601);(116.0,5.105105);(117.0,7.907908);(118.0,1.101101);(119.0,0.700701);(120.0,0.1001);(121.0,0.500501);(130.0,0.700701);(131.0,1.101101);(132.0,0.600601);(133.0,3.203203);(134.0,0.600601);(135.0,1.201201);(136.0,0.1001);(137.0,0.1001);(144.0,0.900901);(145.0,0.3003);(146.0,0.900901);(147.0,9.90991);(148.0,1.901902);(149.0,1.501502);(150.0,0.2002);(151.0,0.1001);(158.0,0.1001);(160.0,0.1001);(161.0,0.600601);(162.0,0.900901);(163.0,1.601602);(164.0,0.3003);(174.0,0.800801);(175.0,0.1001);(176.0,0.3003);(177.0,1.801802);(178.0,4.504505);(179.0,0.800801);(180.0,0.2002);(189.0,0.1001);(190.0,2.502503);(191.0,0.500501);(192.0,2.102102);(193.0,0.4004);(194.0,0.1001);(204.0,3.203203);(205.0,1.901902);(206.0,17.017017);(207.0,3.103103);(208.0,0.800801);(209.0,0.1001);(218.0,0.800801);(219.0,0.1001);(232.0,0.1001);(233.0,4.004004);(234.0,0.900901);(235.0,0.3003);(236.0,0.1001);(264.0,0.3003);(265.0,0.1001);(278.0,1.001001);(279.0,0.3003);(280.0,2.702703);(281.0,0.900901);(282.0,0.3003);(306.0,0.1001);(307.0,0.1001);(308.0,2.702703);(309.0,0.700701);(310.0,0.2002);(322.0,1.401401);(323.0,1.601602);(324.0,0.500501);(325.0,0.1001)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,0.1001);(86.0,1.701702);(87.0,2.002002);(88.0,1.501502);(89.0,1.101101);(90.0,0.600601);(91.0,1.201201);(92.0,0.2002);(93.0,0.2002);(95.0,0.1001);(96.0,0.800801);(100.0,0.500501);(101.0,0.500501);(102.0,0.900901);(103.0,1.601602);(104.0,2.802803);(105.0,100.0);(106.0,7.707708);(107.0,0.600601);(116.0,1.501502);(117.0,2.502503);(118.0,1.701702);(119.0,0.4004);(120.0,0.1001);(121.0,0.500501);(130.0,0.500501);(131.0,0.2002);(132.0,0.500501);(133.0,0.600601);(134.0,1.601602);(135.0,1.301301);(136.0,0.1001);(137.0,0.1001);(146.0,0.1001);(147.0,0.1001);(148.0,0.500501);(149.0,0.500501);(150.0,0.1001);(160.0,0.1001);(161.0,0.700701);(162.0,0.3003);(163.0,0.900901);(164.0,0.1001);(176.0,0.1001);(177.0,1.101101);(178.0,0.3003);(179.0,0.3003);(190.0,3.903904);(191.0,0.700701);(192.0,1.201201);(193.0,0.2002);(204.0,0.1001);(205.0,0.1001);(206.0,32.932933);(207.0,7.907908);(208.0,2.002002);(209.0,0.2002);(236.0,4.004004);(237.0,0.700701);(238.0,0.2002)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.98927962,1.401403526);(44.99710422,4.136157722);(46.00492882,0.789392349);(49.00727602,0.6826957607);(58.00492882,1.386944389);(59.01275342,2.786263009);(63.02292522,0.98614029);(73.01582662,0.7767481921);(74.02365122,1.046132684);(78.04639902,2.058182007);(79.05422362,1.680017785);(80.06204822,0.9548186841);(104.0256639,4.778151337);(105.0334885,30.63591054);(106.0368756,2.435016696);(106.0413131,9.853593795);(107.0447056,0.7846658658);(107.0491377,12.67986944);(108.0525356,1.0116314);(108.0569623,1.318619962);(109.0647869,1.485038652);(134.0600355,2.803034616);(135.0678601,0.8213876689);(149.0107407,0.7217885762);(151.0263899,1.01360734);(161.047125,2.272081079);(162.0549496,3.365436619);(163.0263899,0.9017130577);(164.0342145,1.32491163);(178.0498637,1.099883456);(179.0576883,2.008761873)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.98927962,0.8205381628);(44.99710422,5.005296586);(57.01550142,1.680265055);(58.00492882,0.9738075383);(59.01275342,2.642279047);(71.03115062,2.972193922);(73.04679982,19.51139944);(74.04796012,1.669517016);(75.06244902,1.333645612);(78.04639902,0.7985537906);(104.0256639,1.629457929);(105.0334885,27.46053324);(106.0368756,2.182629983);(106.0413131,2.61289698);(192.0839101,1.487248318);(205.0917347,0.8305036584);(206.0995593,2.080711502);(207.1073839,0.9429459087);(233.0866488,0.8247596793);(234.0944734,1.264826843);(236.0737383,1.598780954)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(39.02292522,0.7423380996);(43.98927962,1.001608523);(44.99710422,4.56991933);(46.00492882,0.8397571209);(58.00492882,1.008919064);(59.01275342,1.754062356);(74.02365122,1.196888683);(78.04639902,1.176226621);(104.0256639,3.235023337);(105.0334885,40.32439746);(106.0368756,3.205081204);(106.0413131,4.116606888);(107.0491377,1.302939845);(134.0600355,9.699770315);(135.0631862,0.9195661971);(135.0678601,0.9428493296);(161.047125,1.567890755);(162.0549496,1.498951585);(179.0576883,1.576876598)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.98927962,0.8205381628);(44.99710422,5.005296586);(57.01550142,1.680265055);(58.00492882,0.9738075383);(59.01275342,2.642279047);(71.03115062,2.972193922);(73.04679982,19.51139944);(74.04796012,1.669517016);(75.06244902,1.333645612);(78.04639902,0.7985537906);(104.0256639,1.629457929);(105.0334885,27.46053324);(106.0368756,2.182629983);(106.0413131,2.61289698);(192.0839101,1.487248318);(205.0917347,0.8305036584);(206.0995593,2.080711502);(207.1073839,0.9429459087);(233.0866488,0.8247596793);(234.0944734,1.264826843);(236.0737383,1.598780954)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(39.02292522,0.8751584809);(55.05422362,0.9865739791);(57.01550142,0.8844638388);(57.06987282,1.813471654);(59.03115062,2.441545916);(73.01041552,1.564784807);(75.02606472,6.527939118);(77.04171392,1.661915225);(103.0209788,1.689864424);(104.0256639,0.6479415224);(105.0334885,13.43190775);(106.0368756,1.067600703);(106.0413131,2.433581361);(107.0491377,1.576394676);(115.0209788,1.00047638);(115.0937474,1.00916798);(131.0886615,1.357296399);(134.0600355,9.699720286);(135.0631862,0.9195614542);(135.0678601,0.9406770326);(136.0756847,1.293868701);(162.0549496,3.811293251);(178.0498637,1.916819101);(179.0576883,1.129780992);(180.0655129,2.10928216);(222.0580891,0.7647208661);(235.0659137,1.253102687);(236.0737383,3.073337523);(237.0815629,1.20617265);(238.0893875,0.7737876917);(278.1206859,1.729452439)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(39.02292522,0.619626251);(41.03857442,0.8623090691);(44.99710422,3.996206201);(47.01275342,0.9331893378);(55.05422362,1.034837154);(56.06204822,0.6647164111);(57.01550142,1.565548938);(57.06987282,3.198565581);(58.00492882,0.8943396474);(59.01275342,4.467298542);(59.03115062,3.188886789);(104.0256639,2.557133193);(105.0334885,33.31416804);(106.0368756,2.647891117);(106.0413131,3.525281601);(107.0491377,2.768830861);(115.0937474,2.154948065);(132.0475258,0.7085244972);(134.0600355,0.7093813151);(178.0498637,1.934002914);(180.0655129,1.155192002);(190.0682609,0.8973473138);(192.0839101,2.271554755);(218.063175,0.5989402837);(236.0737383,2.067864163);(248.1465069,0.7948978865);(276.141421,0.7284614626)
LC-MS/MS	Quattro_QQQ	Negative	low	View Spectrum	(56.218,4.812);(77.107,21.825);(133.989,61.905);(177.934,100.0)
LC-MS/MS	Quattro_QQQ	Negative	med	View Spectrum	(56.203,7.465);(77.092,100.0);(131.96,3.342);(133.919,4.688);(177.349,1.595);(178.067,2.908)
LC-MS/MS	Quattro_QQQ	Negative	high	View Spectrum	(42.312,12.619);(56.203,9.94);(75.43,1.86);(77.061,100.0);(132.038,2.783);(133.232,1.845);(134.06,4.881);(176.201,2.634);(177.029,4.107);(177.989,12.917)
LC-MS/MS	EI-B (VARIAN MAT-44)	Positive	Not Available	View Spectrum	(51.0,0.3573573574);(52.0,0.03003003);(53.0,0.012012012);(55.0,0.018018018);(56.0,0.028028028);(57.0,0.021021021);(67.0,0.013013013);(69.0,0.024024024);(73.0,0.016016016);(74.0,0.042042042);(75.0,0.036036036);(76.0,0.1181181181);(77.0,0.960960961);(78.0,0.0760760761);(81.0,0.012012012);(103.0,0.012012012);(104.0,0.1101101101);(105.0,1.0);(106.0,0.1251251251);(133.0,0.012012012);(134.0,0.2112112112);(135.0,0.2722722723);(136.0,0.027027027);(161.0,0.013013013);(179.0,0.025025025)
LC-MS/MS	EI-B (HITACHI RMU-6E)	Positive	Not Available	View Spectrum	(30.0,0.027027027);(39.0,0.037037037);(45.0,0.016016016);(50.0,0.1261261261);(52.0,0.033033033);(56.0,0.019019019);(74.0,0.036036036);(75.0,0.003003003);(76.0,0.0530530531);(77.0,0.7647647648);(78.0,0.0680680681);(105.0,1.0);(106.0,0.0790790791);(134.0,0.1501501502);(135.0,0.2872872873);(136.0,0.003003003);(161.0,0.012012012);(179.0,0.02002002)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(59.3,0.006006006);(60.1,0.004004004);(61.4,0.001001001);(63.9,0.001001001);(67.8,0.001001001);(69.1,0.001001001);(70.3,0.001001001);(72.4,0.001001001);(73.6,0.001001001);(77.0,0.004004004);(78.0,0.004004004);(86.0,0.001001001);(88.2,0.002002002);(89.3,0.001001001);(90.3,0.001001001);(91.1,0.001001001);(92.2,0.024024024);(93.2,0.001001001);(96.0,0.001001001);(101.9,0.001001001);(104.8,0.001001001);(106.1,0.005005005);(110.1,0.001001001);(114.1,0.001001001);(115.0,0.001001001);(116.0,0.009009009);(116.9,0.001001001);(118.1,0.003003003);(119.5,0.001001001);(123.9,0.001001001);(127.4,0.001001001);(128.0,0.001001001);(130.9,0.002002002);(132.2,0.001001001);(133.9,0.0540540541);(141.9,0.001001001);(142.3,0.001001001);(143.3,0.001001001);(143.9,0.001001001);(145.1,0.001001001);(145.5,0.001001001);(148.0,0.001001001);(159.8,0.001001001);(178.2,1.0);(187.9,0.001001001)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(45.0,0.002002002);(46.1,0.006006006);(50.0,0.001001001);(56.2,0.015015015);(59.1,0.0900900901);(59.9,0.031031031);(61.3,0.001001001);(70.9,0.001001001);(72.9,0.001001001);(74.8,0.001001001);(77.2,0.2042042042);(80.3,0.001001001);(87.1,0.001001001);(88.3,0.009009009);(89.1,0.003003003);(92.3,0.009009009);(94.8,0.001001001);(96.8,0.001001001);(99.1,0.001001001);(101.9,0.001001001);(104.4,0.004004004);(106.0,0.001001001);(107.4,0.002002002);(114.9,0.001001001);(116.2,0.038038038);(117.0,0.002002002);(118.1,0.008008008);(120.2,0.001001001);(127.4,0.001001001);(130.2,0.001001001);(132.1,0.029029029);(132.3,0.008008008);(133.6,0.1111111111);(134.0,1.0);(142.4,0.001001001);(144.2,0.001001001);(145.2,0.001001001);(146.4,0.001001001);(148.4,0.002002002);(159.9,0.006006006);(178.4,0.4594594595)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(26.0,0.004004004);(42.0,0.003003003);(45.0,0.011011011);(46.1,0.03003003);(56.0,0.048048048);(59.1,0.3783783784);(60.2,0.1351351351);(61.0,0.009009009);(62.1,0.004004004);(73.8,0.004004004);(77.2,1.0);(85.5,0.007007007);(88.2,0.037037037);(89.3,0.01001001);(102.3,0.018018018);(104.1,0.02002002);(105.0,0.005005005);(107.1,0.003003003);(116.1,0.0690690691);(117.3,0.002002002);(118.5,0.018018018);(120.1,0.003003003);(131.3,0.004004004);(132.0,0.1291291291);(134.0,0.1711711712);(134.4,0.042042042);(142.7,0.002002002);(144.9,0.002002002);(159.8,0.002002002);(178.2,0.01001001)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(26.0,0.02002002);(42.3,0.025025025);(45.3,0.03003003);(46.3,0.0970970971);(56.2,0.036036036);(59.1,1.0);(60.2,0.3763763764);(61.3,0.03003003);(77.2,0.8138138138);(85.5,0.009009009);(87.8,0.041041041);(102.2,0.0810810811);(104.1,0.013013013);(105.0,0.02002002);(116.3,0.014014014);(117.9,0.018018018);(121.9,0.004004004);(131.6,0.0730730731);(133.9,0.009009009)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(32.2,0.034034034);(42.0,0.1581581582);(45.0,0.0620620621);(46.2,0.1191191191);(59.1,1.0);(60.3,0.3223223223);(77.2,0.4974974975);(102.4,0.0620620621);(104.3,0.023023023);(131.7,0.028028028)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(59.3,0.567802);(60.1,0.398416);(61.4,0.003579);(63.9,0.011929);(67.8,0.023857);(69.1,0.004771);(70.3,0.022664);(72.4,0.004771);(73.6,0.003579);(77.0,0.384102);(78.0,0.416309);(86.0,0.011929);(88.2,0.193244);(89.3,0.072765);(90.3,0.005964);(91.1,0.139565);(92.2,2.450138);(93.2,0.004771);(96.0,0.00835);(101.9,0.014314);(104.8,0.00835);(106.1,0.533209);(110.1,0.020279);(114.1,0.005964);(115.0,0.011929);(116.0,0.907768);(116.9,0.028629);(118.1,0.27913);(119.5,0.054872);(123.9,0.040557);(127.4,0.007157);(128.0,0.017893);(130.9,0.172965);(132.2,0.107358);(133.9,5.440643);(141.9,0.109743);(142.3,0.047714);(143.3,0.004771);(143.9,0.004771);(145.1,0.067993);(145.5,0.054872);(148.0,0.017893);(159.8,0.046522);(178.2,100.0);(187.9,0.003579)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(45.0,0.196716);(46.1,0.635545);(50.0,0.045396);(56.2,1.505637);(59.1,9.003556);(59.9,3.071801);(61.3,0.083226);(70.9,0.090792);(72.9,0.045396);(74.8,0.052962);(77.2,20.4585);(80.3,0.03783);(87.1,0.083226);(88.3,0.885224);(89.1,0.272376);(92.3,0.900356);(94.8,0.015132);(96.8,0.03783);(99.1,0.052962);(101.9,0.07566);(104.4,0.431263);(106.0,0.068094);(107.4,0.181584);(114.9,0.083226);(116.2,3.783007);(117.0,0.158886);(118.1,0.824695);(120.2,0.03783);(127.4,0.03783);(130.2,0.03783);(132.1,2.897783);(132.3,0.809563);(133.6,11.15987);(134.0,100.0);(142.4,0.045396);(144.2,0.068094);(145.2,0.105924);(146.4,0.07566);(148.4,0.15132);(159.9,0.605281);(178.4,45.91057)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(26.0,0.390625);(42.0,0.260417);(45.0,1.085069);(46.1,2.994792);(56.0,4.774306);(59.1,37.803819);(60.2,13.498264);(61.0,0.911458);(62.1,0.434028);(73.8,0.390625);(77.2,100.0);(85.5,0.651042);(88.2,3.732639);(89.3,0.954861);(102.3,1.822917);(104.1,1.953125);(105.0,0.520833);(107.1,0.303819);(116.1,6.857639);(117.3,0.173611);(118.5,1.779514);(120.1,0.260417);(131.3,0.434028);(132.0,12.890625);(134.0,17.100694);(134.4,4.253472);(142.7,0.173611);(144.9,0.217014);(159.8,0.173611);(178.2,0.954861)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(26.0,1.971326);(42.3,2.508961);(45.3,3.046595);(46.3,9.677419);(56.2,3.584229);(59.1,100.0);(60.2,37.634409);(61.3,3.046595);(77.2,81.362007);(85.5,0.896057);(87.8,4.121864);(102.2,8.064516);(104.1,1.25448);(105.0,1.971326);(116.3,1.433692);(117.9,1.792115);(121.9,0.358423);(131.6,7.34767);(133.9,0.896057)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(32.2,3.389831);(42.0,15.819209);(45.0,6.214689);(46.2,11.864407);(59.1,100.0);(60.3,32.20339);(77.2,49.717514);(102.4,6.214689);(104.3,2.259887);(131.7,2.824859)
LC-MS/MS	LC-ESI-IT	negative	Not Available	View Spectrum	(56.2,0.2);(77.2,0.9);(102.2,0.2);(132.2,0.2);(134.1,100.0);(135.1,4.3);(160.1,0.7);(178.1,1.9);(179.2,0.2)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(122.5914,2.861035);(134.0618,100.0);(134.0943,5.99455);(147.103,4.087193);(164.0694,7.084469);(178.0499,83.514986)
LC-MS/MS	Not Available	negative	Not Available	View Spectrum	(50.72398,0.115924);(54.415195,0.120582);(56.012703,1.635336);(70.406914,0.133588);(73.097527,0.150964);(74.495331,0.133707);(75.800049,0.13122);(77.038086,0.459811);(102.03347,0.592388);(104.564568,0.276904);(114.77108,0.132573);(115.298073,0.14662);(119.912163,0.148112);(121.028511,0.639065);(124.863861,0.136274);(124.873116,0.146574);(132.044296,2.622524);(132.206543,0.134533);(134.059998,100.0);(134.691422,0.129509);(135.063446,4.026563);(148.039246,0.543495);(160.039398,0.867232);(160.544907,0.154677);(178.050232,63.7163);(179.053772,2.515352)
LC-MS/MS	Not Available	positive	Not Available	View Spectrum	(51.023708,0.134423);(51.734818,0.0682);(52.542442,0.070766);(53.039322,0.073945);(55.055138,0.061896);(56.05032,0.067869);(58.065815,0.34412);(58.067139,0.058727);(59.049995,0.073632);(59.069244,0.066853);(61.75716,0.058641);(67.292297,0.071088);(70.065697,0.093717);(71.06086,0.077655);(73.028961,0.298127);(73.065376,0.115757);(73.097687,0.154159);(77.038879,0.517);(78.863098,0.058678);(86.06057,0.073491);(87.092148,0.060113);(89.060196,0.263807);(90.063629,0.073396);(91.054543,0.063725);(95.0495,1.029875);(98.9757,0.378385);(99.092171,0.073675);(100.076157,0.080184);(104.997513,0.158465);(105.033806,100.0);(105.068214,0.091776);(106.036995,0.418873);(111.091652,0.082533);(112.099678,0.077239);(113.107559,0.093076);(113.201622,0.071143);(116.986069,0.440734);(119.049011,0.089422);(120.052666,0.349105);(121.056038,0.083175);(121.064865,0.084884);(124.087189,0.08347);(134.059601,0.092358);(134.996323,0.943465);(135.043869,0.109797);(137.082535,0.10585);(137.106934,0.06785);(140.001831,0.067818);(141.163788,0.071785);(152.01619,0.971417);(152.070374,0.260922);(158.012482,0.160326);(162.112305,0.354236);(171.102051,0.064384);(178.022125,0.629484);(179.125443,1.24002);(180.037827,1.804027);(180.044861,0.114247);(180.065414,2.378298);(180.081512,0.573606);(180.102921,0.535267);(180.112976,0.584161);(180.122971,0.149914);(180.130493,0.126317);(180.137665,0.179936);(180.149261,0.924687)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(77.0382,14.68);(95.0489,5.05);(105.0334,100.0);(106.0369,6.2)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(52.47871,1.5);(56.01452,1.8);(77.03891,53.3);(132.04376,5.3);(134.06072,100.0);(178.05097,78.9)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(105.0334,100.0);(106.0366,5.31);(162.0544,1.26);(180.0648,18.39)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(77.0381,100.0);(78.0417,4.96);(95.0489,38.6);(96.0523,1.87);(105.0334,15.22)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(56.01425,16.0);(77.03988,49.8);(78.04284,1.3);(120.04309,1.1);(132.04388,5.0);(134.06079,100.0);(178.0518,88.5)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(56.01438,11.8);(77.03912,63.7);(132.04709,3.5);(134.06045,100.0);(160.04165,5.6);(178.05139,76.1)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.99811,17.9);(77.0395,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.99803,5.6);(56.01402,7.5);(77.03963,100.0);(77.57538,1.1);(104.04864,1.1);(116.05391,2.5);(132.04287,8.4);(134.06238,8.9);(178.04961,2.3)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.9977,9.1);(56.01395,2.7);(77.03915,100.0);(77.56961,1.5);(132.04269,9.1);(134.06048,7.3)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(95.0495,1.03);(105.03381,100.0);(179.12544,1.24);(180.06541,2.38)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(51.02435,1.5);(77.03999,44.4);(105.03487,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(56.02153,2.8);(77.03969,100.0);(78.04497,1.5);(85.00372,3.9);(132.06041,2.7);(133.04906,5.5);(134.066,7.2)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(77.0391,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(147.0311,100.0);(187.9998,89.99)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(51.02626,1.2);(77.04195,41.6);(105.03737,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(77.0421,4.0);(105.03749,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(51.02571,11.0);(77.04224,100.0);(105.03895,3.9)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(122.5914,2.86);(134.0618,100.0);(134.0943,5.99);(147.103,4.09);(164.0694,7.08);(178.0499,83.52)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(77.0399,8.0);(105.03504,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(51.02423,19.5);(77.04011,100.0);(105.03481,7.6)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(147.0311,100.0);(187.9998,90.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(51.02419,13.7);(77.04007,100.0);(95.05087,1.6);(105.03545,7.1)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(51.02361,1.4);(77.04001,46.5);(105.03524,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(77.04057,6.1);(105.03524,100.0);(180.06891,1.1)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(56.0127,1.64);(132.0443,2.62);(134.06,100.0);(135.06345,4.03);(178.05023,63.72);(179.05377,2.52)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(56.01435,4.79);(77.04106,74.74);(132.0484,4.14);(134.0629,79.33);(178.0548,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.99862,5.92);(77.04106,100.0);(102.0347,1.87);(105.0372,1.74);(132.0445,6.61)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(56.01435,4.02);(77.04106,100.0);(132.0484,7.08);(134.0629,14.21);(178.0548,2.83)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(28.01872406,0.0712091114);(30.03437413,0.01406188);(41.03912516,0.0224630473);(44.99765427,0.5026505524);(47.01330434,0.0756594666);(51.0234751,0.0462598953);(53.03912516,0.0261422527);(55.05477522,0.0151721389);(56.01363868,0.1338627869);(58.02928875,0.0083252766);(65.03912516,0.0567698966);(72.0085533,0.0811394505);(74.02420337,0.3220969596);(79.05477522,0.8825926833);(84.0085533,0.0107228833);(102.019118,0.2948405618);(107.0496898,0.5813969293);(108.0449388,0.0127026521);(109.0653399,0.1003663651);(116.0347681,0.0121349608);(120.0449388,0.0037669125);(134.0242034,0.0016994959);(134.0605889,17.45097083);(136.0398534,0.0090693381);(136.0762389,2.05707779);(146.0242034,0.0086344945);(152.0347681,0.060706917);(154.0504181,0.0629033869);(162.0555035,17.48482423);(164.0347681,0.1085335732);(180.0660682,59.48124328)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(28.01872406,0.2592007204);(30.03437413,0.0640577319);(41.03912516,0.0756995244);(44.99765427,0.3780381194);(47.01330434,0.0654114887);(51.0234751,0.9665926579);(53.03912516,0.1742431183);(55.05477522,0.0929826664);(56.01363868,0.2930336974);(58.02928875,0.0476794869);(65.03912516,0.0677455379);(72.0085533,0.110486196);(74.02420337,1.047024567);(79.05477522,3.521100017);(84.0085533,0.073526728);(102.019118,0.630987248);(106.0292887,0.1841767299);(107.0496898,1.119689557);(108.0449388,0.2580581301);(109.0653399,0.3395019092);(116.0347681,0.172323237);(132.0085533,0.1691567549);(134.0242034,0.0984108103);(134.0605889,39.7004883);(136.0398534,0.1076897209);(136.0762389,4.866926366);(152.0347681,0.4239468671);(154.0504181,0.4262481596);(162.0555035,24.19132031);(164.0347681,0.3081059442);(180.0660682,19.76614769)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(28.01872406,2.985704315);(30.03437413,0.3045775989);(41.03912516,0.7520549145);(44.99765427,1.747155625);(47.01330434,0.2086905643);(51.0234751,9.963342248);(53.03912516,4.197833389);(55.05477522,0.8289396454);(56.01363868,1.824485423);(58.02928875,1.100086592);(65.03912516,8.43457227);(67.05477522,0.3053286429);(72.0085533,0.3950363175);(74.02420337,0.6865974056);(79.05477522,28.75841035);(84.0085533,0.4264871903);(91.01838972,0.6416478219);(93.03403978,0.4673212108);(102.019118,0.8446733021);(107.0496898,15.90931217);(108.0449388,0.818850008);(109.0653399,1.570778701);(116.0347681,0.2534034218);(120.0449388,0.3434382365);(134.0605889,10.28539171);(136.0398534,0.2243053468);(136.0762389,1.394859011);(154.0504181,0.2363735676);(162.0555035,3.289622209);(164.0347681,0.2350066086);(180.0660682,0.5657141754)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.2799179418);(28.01872406,0.004254429);(29.00273965,0.0080726146);(44.99765427,0.6159234677);(51.0234751,0.0022941648);(53.99798862,0.0029901317);(56.01363868,0.3247100918);(69.99290324,0.0055742515);(72.0085533,0.0191052864);(74.02420337,0.0014844612);(77.03912516,2.277932255);(81.99290324,0.0157803894);(82.02928875,0.0017469723);(91.01838972,0.0011433944);(100.0034679,1.291290696);(105.0340398,0.0989324097);(107.0496898,0.019472371);(108.0085533,0.0013679671);(108.0449388,0.0029817588);(114.019118,0.1800398937);(124.0034679,0.0028010454);(126.019118,0.0368574);(128.0347681,0.0132937779);(132.0449388,1.503649331);(134.0605889,13.68693522);(138.019118,0.0152435398);(150.019118,0.0229771529);(152.0347681,0.1329735327);(160.0398534,10.94787626);(162.019118,0.0984709851);(178.0504181,68.38390681)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,0.1600258743);(28.01872406,0.0176159246);(29.00273965,0.0201425461);(44.99765427,0.598371116);(49.00782503,0.0475783029);(51.0234751,0.0906576464);(53.03912516,0.0208518745);(53.99798862,0.0122923953);(56.01363868,2.814713694);(69.99290324,0.0305146927);(72.0085533,0.1033930567);(74.02420337,0.0154942506);(77.03912516,14.32342078);(81.99290324,0.1881142488);(91.01838972,0.0116435925);(100.0034679,5.764834727);(105.0340398,0.3355723304);(107.0496898,0.2144114643);(108.0449388,0.0088830298);(114.019118,0.4091990763);(124.0034679,0.032330241);(126.019118,0.0385776699);(128.0347681,0.0201073027);(132.0449388,3.771609822);(134.0605889,18.5100387);(138.019118,0.0410332273);(150.019118,0.1791347622);(152.0347681,0.2417620911);(160.0398534,7.433290772);(162.019118,0.4337818052);(178.0504181,44.11060298)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(28.01872406,0.3918402954);(29.00273965,2.865644455);(44.99765427,3.502609693);(49.00782503,0.8508183672);(51.0234751,1.31033689);(53.03912516,0.3607065173);(53.99798862,0.5512816046);(56.01363868,7.020265439);(65.00273965,0.2497960997);(69.99290324,2.210326756);(72.0085533,2.445136495);(74.02420337,1.262845387);(77.03912516,46.67120106);(81.99290324,1.870260847);(82.02928875,0.3092726392);(91.01838972,0.1927860151);(100.0034679,10.54809918);(105.0340398,3.292490987);(107.0496898,1.20078462);(108.0085533,0.1664072547);(114.019118,0.4251768697);(124.0034679,0.7029523344);(126.019118,0.8711983887);(132.0449388,2.877211227);(134.0605889,2.099074742);(138.019118,0.2118637419);(150.019118,0.7242686994);(152.0347681,0.7907654854);(160.0398534,1.529744423);(162.019118,0.5385179773);(178.0504181,1.956315514)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(105.03349,100.0);(105.03349,100.0);(105.03349,100.0);(105.03349,100.0);(134.06004,14.54);(134.06004,14.54);(134.06004,14.54);(134.06004,14.54);(180.06552,14.76);(180.06552,14.76);(180.06552,14.76);(180.06552,14.76)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(77.03858,36.17);(79.05423,46.27);(79.05423,46.27);(105.03349,100.0);(105.03349,100.0);(105.03349,100.0);(105.03349,100.0);(134.06004,22.35);(134.06004,22.35);(134.06004,22.35);(134.06004,22.35)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(77.03858,100.0);(79.05423,30.6);(79.05423,30.6);(105.03349,25.04);(105.03349,25.04);(105.03349,25.04);(105.03349,25.04)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(77.03967,100.0);(77.03967,100.0);(134.06114,99.59);(134.06114,99.59);(134.06114,99.59);(134.06114,99.59);(178.05097,75.92);(178.05097,75.92);(178.05097,75.92);(178.05097,75.92)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(77.03967,100.0);(77.03967,100.0);(132.04549,7.73);(132.04549,7.73);(134.06114,20.07);(134.06114,20.07);(134.06114,20.07);(134.06114,20.07)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(77.03967,100.0);(77.03967,100.0)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
(-)-Epicatechin	Almond	Nuts	Publications	Show
Caffeic acid	American cranberry	Fruit, Berries	Publications	Show
Coumaric acid (p-)	American cranberry	Fruit, Berries	Publications	Show
Ferulic acid	American cranberry	Fruit, Berries	Publications	Show
Caffeic acid	Apple	Fruit, Pomes	Publications	Show
5-O-Caffeoylquinic acid	Apple	Fruit, Pomes	Publications	Show
Coumaric acid (p-)	Apple	Fruit, Pomes	Publications	Show
Quinic acid	Apple	Fruit, Pomes	Publications	Show
(-)-Epicatechin	Apple	Fruit, Pomes	Publications	Show
5-O-Caffeoylquinic acid	Apple cider	Beverages, Alcoholic	Publications	Show
Coumaric acid (p-)	Apple cider	Beverages, Alcoholic	Publications	Show
(-)-Epicatechin	Apple cider	Beverages, Alcoholic	Publications	Show
Caffeic acid	Apple juice	Beverages, Non-alcoholic	Publications	Show
5-O-Caffeoylquinic acid	Apple juice	Beverages, Non-alcoholic	Publications	Show
Coumaric acid (p-)	Apple juice	Beverages, Non-alcoholic	Publications	Show
Ferulic acid	Apple juice	Beverages, Non-alcoholic	Publications	Show
(-)-Epicatechin	Apple juice	Beverages, Non-alcoholic	Publications	Show
5-O-Caffeoylquinic acid	Apricot	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Apricot	Fruit, Drupes	Publications	Show
Quinic acid	Banana	Fruit, Tropical fruits	Publications	Show
Caffeic acid	Beer	Beverages, Alcoholic	Publications	Show
Coumaric acid (p-)	Beer	Beverages, Alcoholic	Publications	Show
Ferulic acid	Beer	Beverages, Alcoholic	Publications	Show
(-)-Epicatechin	Beer	Beverages, Alcoholic	Publications	Show
Quinic acid	Bell pepper (Capsicum annuum, mild varieties)	Vegetables, Fruit vegetables	Publications	Show
Ferulic acid	Bilberry	Fruit, Berries	Publications	Show
Ferulic acid	Black mulberry	Fruit, Berries	Publications	Show
(-)-Epicatechin	Black tea	Teas and herbal teas	Publications	Show
Cyanidin 3-O-glucoside	Blackberry	Fruit, Berries	Publications	Show
Caffeic acid	Blackberry	Fruit, Berries	Publications	Show
5-O-Caffeoylquinic acid	Blackberry	Fruit, Berries	Publications	Show
Coumaric acid (p-)	Blackberry	Fruit, Berries	Publications	Show
Ferulic acid	Blackberry	Fruit, Berries	Publications	Show
(-)-Epicatechin	Blackberry	Fruit, Berries	Publications	Show
Cyanidin 3-O-glucoside	Blackcurrant	Fruit, Berries	Publications	Show
5-O-Caffeoylquinic acid	Blackcurrant	Fruit, Berries	Publications	Show
Caffeic acid	Blueberry	Fruit, Berries	Publications	Show
5-O-Caffeoylquinic acid	Blueberry	Fruit, Berries	Publications	Show
Ferulic acid	Blueberry	Fruit, Berries	Publications	Show
Quinic acid	Blueberry	Fruit, Berries	Publications	Show
(-)-Epicatechin	Broad bean	Pulses and beans	Publications	Show
Caffeic acid	Broccoli	Vegetables, Cabbages	Publications	Show
5-O-Caffeoylquinic acid	Broccoli	Vegetables, Cabbages	Publications	Show
Ferulic acid	Broccoli	Vegetables, Cabbages	Publications	Show
Caffeic acid	Carrot	Vegetables, Root vegetables	Publications	Show
5-O-Caffeoylquinic acid	Carrot	Vegetables, Root vegetables	Publications	Show
Quinic acid	Carrot	Vegetables, Root vegetables	Publications	Show
5-O-Caffeoylquinic acid	Cherry tomato	Vegetables, Fruit vegetables	Publications	Show
(-)-Epicatechin	Chocolate	Cocoa and cocoa products	Publications	Show
Caffeic acid	Cider	Beverages, Alcoholic	Publications	Show
5-O-Caffeoylquinic acid	Cider	Beverages, Alcoholic	Publications	Show
Quinic acid	Cider	Beverages, Alcoholic	Publications	Show
(-)-Epicatechin	Cider	Beverages, Alcoholic	Publications	Show
(-)-Epicatechin	Cocoa	Cocoa and cocoa products	Publications	Show
Ferulic acid	Cocoa bean	Cocoa and cocoa products	Publications	Show
(-)-Epicatechin	Cocoa bean	Cocoa and cocoa products	Publications	Show
(-)-Epicatechin	Cocoa powder	Cocoa and cocoa products	Publications	Show
Caffeic acid	Coffee	Coffee and coffee products	Publications	Show
5-O-Caffeoylquinic acid	Coffee	Coffee and coffee products	Publications	Show
Coumaric acid (p-)	Coffee	Coffee and coffee products	Publications	Show
Ferulic acid	Coffee	Coffee and coffee products	Publications	Show
Quinic acid	Coffee	Coffee and coffee products	Publications	Show
Ferulic acid	Common bean	Pulses and beans	Publications	Show
(-)-Epicatechin	Common chokecherry	Fruit, Drupes	Publications	Show
Ferulic acid	Common walnut	Nuts	Publications	Show
(-)-Epicatechin	Common walnut	Nuts	Publications	Show
Caffeic acid	Common wheat	Cereals and cereal products	Publications	Show
Ferulic acid	Common wheat	Cereals and cereal products	Publications	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
5-O-Caffeoylquinic 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
5-O-Caffeoylquinic acid	European cranberry	Fruit, Berries	Publications	Show
Coumaric acid (p-)	European cranberry	Fruit, Berries	Publications	Show
Ferulic acid	European cranberry	Fruit, Berries	Publications	Show
(-)-Epicatechin	European cranberry	Fruit, Berries	Publications	Show
Cyanidin 3-O-glucoside	European plum	Fruit, Drupes	Publications	Show
Caffeic acid	European plum	Fruit, Drupes	Publications	Show
5-O-Caffeoylquinic acid	European plum	Fruit, Drupes	Publications	Show
(-)-Epicatechin	European plum	Fruit, Drupes	Publications	Show
Ferulic acid	Fennel	Herbs and Spices	Publications	Show
Quinic acid	German camomile	Herbs and Spices	Publications	Show
5-O-Caffeoylquinic acid	Globe artichoke	Vegetables, Other vegetables	Publications	Show
(-)-Epicatechin	Grape	Fruit, Berries	Publications	Show
Ferulic acid	Grapefruit	Fruit, Citrus	Publications	Show
5-O-Caffeoylquinic acid	Green tea	Teas and herbal teas	Publications	Show
(-)-Epicatechin	Green tea	Teas and herbal teas		Show
Ferulic acid	Hard wheat	Cereals and cereal products	Publications	Show
Cyanidin 3-O-glucoside	Lettuce	Vegetables, Leaf vegetables	Publications	Show
5-O-Caffeoylquinic acid	Lettuce	Vegetables, Leaf vegetables	Publications	Show
Quinic acid	Mango	Fruit, Tropical fruits	Publications	Show
Caffeic acid	Mate	Teas and herbal teas	Publications	Show
5-O-Caffeoylquinic 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
5-O-Caffeoylquinic acid	Olive, black	Fruit, Drupes	Publications	Show
Coumaric acid (p-)	Olive, black	Fruit, Drupes	Publications	Show
Ferulic acid	Olive, black	Fruit, Drupes	Publications	Show
Caffeic acid	Olive, green	Fruit, Drupes	Publications	Show
Coumaric acid (p-)	Olive, green	Fruit, Drupes	Publications	Show
Ferulic acid	Olive, green	Fruit, Drupes	Publications	Show
Coumaric acid (p-)	Orange juice	Beverages, Non-alcoholic	Publications	Show
Ferulic acid	Orange juice	Beverages, Non-alcoholic	Publications	Show
Quinic acid	Papaya	Fruit, Tropical fruits	Publications	Show
Cyanidin 3-O-glucoside	Peach	Fruit, Drupes	Publications	Show
5-O-Caffeoylquinic acid	Peach	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Peach	Fruit, Drupes	Publications	Show
Coumaric acid (p-)	Peanut	Nuts	Publications	Show
Caffeic acid	Pear	Fruit, Pomes	Publications	Show
5-O-Caffeoylquinic acid	Pear	Fruit, Pomes	Publications	Show
(-)-Epicatechin	Pear	Fruit, Pomes	Publications	Show
Quinic acid	Pineapple	Fruit, Tropical fruits	Publications	Show
(-)-Epicatechin	Pomegranate	Fruit, Tropical fruits	Publications	Show
Cyanidin 3-O-glucoside	Pomegranate juice	Beverages, Non-alcoholic	Publications	Show
5-O-Caffeoylquinic acid	Potato	Vegetables, Tubers	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
5-O-Caffeoylquinic acid	Roasted coffee	Coffee and coffee products	Publications	Show
Ferulic acid	Rosemary	Herbs and Spices	Publications	Show
Ferulic acid	Rye bread	Cereals and cereal products	Publications	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
5-O-Caffeoylquinic acid	Strawberry	Fruit, Berries	Publications	Show
Coumaric acid (p-)	Strawberry	Fruit, Berries	Publications	Show
Ferulic acid	Strawberry	Fruit, Berries	Publications	Show
(-)-Epicatechin	Strawberry	Fruit, Berries	Publications	Show
Cyanidin 3-O-glucoside	Sweet cherry	Fruit, Drupes	Publications	Show
Caffeic acid	Sweet cherry	Fruit, Drupes	Publications	Show
5-O-Caffeoylquinic acid	Sweet cherry	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Sweet cherry	Fruit, Drupes	Publications	Show
Ferulic acid	Sweet orange	Fruit, Citrus	Publications	Show
Ferulic acid	Tarragon	Herbs and Spices	Publications	Show
(-)-Epicatechin	Tea	Teas and herbal teas	Publications	Show
Caffeic acid	Tomato	Vegetables, Fruit vegetables	Publications	Show
5-O-Caffeoylquinic acid	Tomato	Vegetables, Fruit vegetables	Publications	Show
Coumaric acid (p-)	Tomato	Vegetables, Fruit vegetables	Publications	Show
Ferulic acid	Tomato	Vegetables, Fruit vegetables	Publications	Show
Coumaric acid (p-)	Wheat bread	Cereals and cereal products	Publications	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
Cyanidin 3-O-glucoside	Hippuric acid	human	feces, serum, urine	Not Available	Not Available	Not Available	Not Available	C₉H₉NO₃	179.058243154		Publications
Caffeic acid	Hippuric acid	rat	plasma, urine	host-gut microbiota co-metabolite	Not Available	Not Available	Not Available	C₉H₉NO₃	179.058243154		Publications
5-O-Caffeoylquinic acid	Hippuric acid	rat	plasma, urine	host-gut microbiota co-metabolite	Not Available	Not Available	Not Available	C₉H₉NO₃	179.058243154		Publications
Coumaric acid (p-)	Hippuric acid	human	plasma, urine	host-gut microbiota co-metabolite	Not Available	Not Available	Not Available	C₉H₉NO₃	179.058243154		Publications
Ferulic acid	Hippuric acid	human	plasma, urine	host-gut microbiota co-metabolite	Not Available	Not Available	Not Available	C₉H₉NO₃	179.058243154		Publications
Quinic acid	Hippuric acid	rat	urine	host-gut microbiota co-metabolite	Not Available	Not Available	Not Available	C₉H₉NO₃	179.058243154		Publications
(-)-Epicatechin	Hippuric acid	human rat	urine	host-gut microbiota co-metabolite	Not Available	Not Available	10-30%	C₉H₉NO₃	179.058243154	Detailed Intervention Studies	Publications
Orange flavanones	Hippuric acid	human	plasma, urine, urine (major)	host-gut microbiota co-metabolite	5h-8h	2-5µmol/L	> 90%	C₉H₉NO₃	179.058243154	Detailed Intervention Studies	Publications
Green tea Flavan-3-ols	Hippuric acid	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₉H₉NO₃	179.058243154	Detailed Intervention Studies
Chocolate flavan-3-ols	Hippuric acid	human	urine	host-gut microbiota co-metabolite	Not Available	Not Available	<1%	C₉H₉NO₃	179.058243154	Detailed Intervention Studies	Publications
Black tea Flavan-3-ols	Hippuric acid	human	plasma, urine	host-gut microbiota co-metabolite	5h-8h	0.5-2µmol/L	Not Available	C₉H₉NO₃	179.058243154	Detailed Intervention Studies	Publications
Coffee Chlorogenic acids	Hippuric acid	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₉H₉NO₃	179.058243154	Detailed Intervention Studies

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Hippuric acid