PhytoHub: Showing entry for 3',4'-Dihydroxyphenylacetic acid

3',4'-Dihydroxyphenylacetic acid

Identification

PhytoHub ID

PHUB000527

Name

3',4'-Dihydroxyphenylacetic acid

Systematic Name

3',4'-dihydroxyphenylacetic acid

Synonyms

2-(3,4-dihydroxyphenyl)acetic acid
3,4-Dihydroxybenzeneacetic acid
3,4-Dihydroxyphenylacetic acid
3,4-dihydroxyphenylethanoic acid
DOPAC
Dopacetic acid
Homoprotocatechuic acid

CAS Number

102-32-9

Average Mass

168.148

Monoisotopic Mass

168.042258738

Chemical Formula

C₈H₈O₄

IUPAC Name

2-(3,4-dihydroxyphenyl)acetic acid

InChI Key

CFFZDZCDUFSOFZ-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)

SMILES

OC(=O)CC1=CC(O)=C(O)C=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 7.23e+00 g/l
LogS (ALOGPS): -1.37
LogP (ALOGPS): 0.93
Hydrogen Acceptors: 4
Hydrogen Donors: 3
Rotatable Bond Count: 2
Polar Surface Area: 77.76
Refractivity: 41.3274
Polarizability: 15.708406862574998
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -6.289422625216583
pKa (strongest acidic): 3.6084358670447667
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: Phenolic acids subclass not specified

Taxonomy as Metabolite

Metabolite Family: (Poly)phenol metabolites
Metabolite Class: Phenolic acid metabolites
Metabolite Sub-class: Phenylacetic acids

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Procyanidin dimer A2	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Cyanidin 3-O-glucoside	Polyphenols	Flavonoids	Anthocyanins	Show Food Phytochemical
Ferulic acid	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show Food Phytochemical
Quercetin	Polyphenols	Flavonoids	Flavonols	Show Food Phytochemical
Rutin	Polyphenols	Flavonoids	Flavonols	Show Food Phytochemical
Caffeic acid	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show Food Phytochemical
Orange flavanones	Polyphenols	Flavonoids	Flavanones	Show Food Phytochemical
Cocoa Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Black tea Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Phenols
Super-class: Benzenoids
Sub-class: Benzenediols
Direct Parent Name: Catechols
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides"]
External Descriptor Annotations: ["catechols", "dihydroxyphenylacetic acid"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Catechol", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound"]

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	(82.0,0.006006006);(83.0,0.009009009);(84.0,0.004004004);(85.0,0.006006006);(86.0,0.001001001);(87.0,0.007007007);(88.0,0.002002002);(89.0,0.015015015);(90.0,0.005005005);(91.0,0.03003003);(92.0,0.005005005);(93.0,0.005005005);(95.0,0.008008008);(96.0,0.001001001);(97.0,0.004004004);(99.0,0.009009009);(100.0,0.001001001);(101.0,0.003003003);(102.0,0.006006006);(103.0,0.03003003);(104.0,0.0960960961);(105.0,0.038038038);(106.0,0.003003003);(107.0,0.003003003);(109.0,0.002002002);(111.0,0.002002002);(113.0,0.002002002);(115.0,0.019019019);(116.0,0.004004004);(117.0,0.021021021);(118.0,0.008008008);(119.0,0.042042042);(120.0,0.006006006);(121.0,0.007007007);(122.0,0.001001001);(123.0,0.003003003);(129.0,0.002002002);(131.0,0.026026026);(132.0,0.005005005);(133.0,0.046046046);(134.0,0.007007007);(135.0,0.024024024);(136.0,0.004004004);(137.0,0.003003003);(143.0,0.002002002);(145.0,0.005005005);(146.0,0.001001001);(147.0,0.0680680681);(148.0,0.014014014);(149.0,0.0760760761);(150.0,0.018018018);(151.0,0.009009009);(152.0,0.002002002);(153.0,0.002002002);(157.0,0.001001001);(159.0,0.002002002);(160.0,0.001001001);(161.0,0.011011011);(162.0,0.005005005);(163.0,0.029029029);(164.0,0.007007007);(165.0,0.005005005);(166.0,0.001001001);(167.0,0.001001001);(173.0,0.001001001);(175.0,0.004004004);(176.0,0.003003003);(177.0,0.025025025);(178.0,0.035035035);(179.0,1.0);(180.0,0.1491491491);(181.0,0.047047047);(182.0,0.004004004);(183.0,0.001001001);(189.0,0.001001001);(191.0,0.006006006);(192.0,0.003003003);(193.0,0.028028028);(194.0,0.005005005);(195.0,0.006006006);(196.0,0.002002002);(197.0,0.001001001);(203.0,0.001001001);(205.0,0.002002002);(206.0,0.007007007);(207.0,0.009009009);(208.0,0.003003003);(209.0,0.019019019);(210.0,0.011011011);(211.0,0.004004004);(212.0,0.001001001);(219.0,0.002002002);(220.0,0.001001001);(221.0,0.005005005);(222.0,0.002002002);(223.0,0.009009009);(224.0,0.004004004);(225.0,0.015015015);(226.0,0.006006006);(227.0,0.002002002);(233.0,0.001001001);(234.0,0.001001001);(235.0,0.004004004);(236.0,0.004004004);(237.0,0.1371371371);(238.0,0.037037037);(239.0,0.014014014);(240.0,0.003003003);(241.0,0.001001001);(249.0,0.001001001);(250.0,0.001001001);(251.0,0.015015015);(252.0,0.008008008);(253.0,0.024024024);(254.0,0.008008008);(255.0,0.003003003);(256.0,0.001001001);(263.0,0.001001001);(264.0,0.001001001);(265.0,0.035035035);(266.0,0.011011011);(267.0,0.3703703704);(268.0,0.0920920921);(269.0,0.036036036);(270.0,0.006006006);(271.0,0.001001001);(280.0,0.001001001);(281.0,0.021021021);(282.0,0.005005005);(283.0,0.002002002);(284.0,0.001001001);(294.0,0.004004004);(295.0,0.001001001);(296.0,0.001001001);(297.0,0.001001001);(339.0,0.001001001);(340.0,0.016016016);(341.0,0.015015015);(342.0,0.013013013);(343.0,0.004004004);(344.0,0.001001001);(368.0,0.002002002);(369.0,0.038038038);(370.0,0.018018018);(371.0,0.008008008);(372.0,0.002002002);(383.0,0.013013013);(384.0,0.2702702703);(385.0,0.0920920921);(386.0,0.043043043);(387.0,0.009009009);(388.0,0.002002002)
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum	(85.0,0.007007007);(86.0,0.001001001);(87.0,0.008008008);(88.0,0.002002002);(89.0,0.016016016);(90.0,0.005005005);(91.0,0.029029029);(92.0,0.004004004);(93.0,0.006006006);(95.0,0.008008008);(96.0,0.002002002);(97.0,0.005005005);(98.0,0.001001001);(99.0,0.009009009);(100.0,0.001001001);(101.0,0.004004004);(102.0,0.006006006);(103.0,0.032032032);(104.0,0.0890890891);(105.0,0.039039039);(106.0,0.004004004);(107.0,0.004004004);(109.0,0.003003003);(110.0,0.001001001);(111.0,0.004004004);(113.0,0.002002002);(115.0,0.02002002);(116.0,0.005005005);(117.0,0.023023023);(118.0,0.01001001);(119.0,0.045045045);(120.0,0.006006006);(121.0,0.009009009);(122.0,0.001001001);(123.0,0.004004004);(125.0,0.001001001);(129.0,0.002002002);(131.0,0.03003003);(132.0,0.005005005);(133.0,0.0600600601);(134.0,0.009009009);(135.0,0.03003003);(136.0,0.005005005);(137.0,0.004004004);(143.0,0.003003003);(145.0,0.006006006);(146.0,0.002002002);(147.0,0.0740740741);(148.0,0.016016016);(149.0,0.1131131131);(150.0,0.023023023);(151.0,0.012012012);(152.0,0.002002002);(153.0,0.002002002);(157.0,0.001001001);(159.0,0.002002002);(160.0,0.001001001);(161.0,0.016016016);(162.0,0.007007007);(163.0,0.04004004);(164.0,0.009009009);(165.0,0.007007007);(166.0,0.002002002);(167.0,0.001001001);(173.0,0.001001001);(175.0,0.004004004);(176.0,0.003003003);(177.0,0.022022022);(178.0,0.033033033);(179.0,1.0);(180.0,0.1581581582);(181.0,0.0520520521);(182.0,0.006006006);(183.0,0.001001001);(189.0,0.001001001);(191.0,0.007007007);(192.0,0.004004004);(193.0,0.031031031);(194.0,0.006006006);(195.0,0.007007007);(196.0,0.002002002);(197.0,0.001001001);(203.0,0.001001001);(205.0,0.002002002);(206.0,0.008008008);(207.0,0.009009009);(208.0,0.003003003);(209.0,0.021021021);(210.0,0.01001001);(211.0,0.004004004);(212.0,0.001001001);(219.0,0.002002002);(220.0,0.001001001);(221.0,0.005005005);(222.0,0.002002002);(223.0,0.009009009);(224.0,0.003003003);(225.0,0.016016016);(226.0,0.005005005);(227.0,0.002002002);(233.0,0.001001001);(235.0,0.004004004);(236.0,0.004004004);(237.0,0.1531531532);(238.0,0.041041041);(239.0,0.017017017);(240.0,0.003003003);(249.0,0.001001001);(251.0,0.013013013);(252.0,0.008008008);(253.0,0.022022022);(254.0,0.008008008);(255.0,0.003003003);(265.0,0.028028028);(266.0,0.008008008);(267.0,0.2622622623);(268.0,0.0710710711);(269.0,0.028028028);(270.0,0.005005005);(271.0,0.001001001);(281.0,0.022022022);(282.0,0.006006006);(283.0,0.002002002);(294.0,0.003003003);(295.0,0.001001001);(296.0,0.001001001);(340.0,0.015015015);(341.0,0.009009009);(342.0,0.01001001);(343.0,0.003003003);(344.0,0.001001001);(368.0,0.001001001);(369.0,0.031031031);(370.0,0.015015015);(371.0,0.006006006);(372.0,0.002002002);(383.0,0.007007007);(384.0,0.2002002002);(385.0,0.0810810811);(386.0,0.038038038);(387.0,0.01001001);(388.0,0.002002002)
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum	(60.0,0.005005005);(61.0,0.012012012);(62.0,0.003003003);(63.0,0.005005005);(64.0,0.001001001);(65.0,0.004004004);(66.0,0.002002002);(67.0,0.001001001);(69.0,0.001001001);(70.0,0.004004004);(71.0,0.004004004);(72.0,0.015015015);(73.0,1.0);(74.0,0.0910910911);(75.0,0.1111111111);(76.0,0.011011011);(77.0,0.03003003);(78.0,0.007007007);(79.0,0.006006006);(81.0,0.001001001);(82.0,0.005005005);(83.0,0.003003003);(84.0,0.001001001);(85.0,0.002002002);(87.0,0.002002002);(88.0,0.001001001);(89.0,0.006006006);(90.0,0.002002002);(91.0,0.013013013);(92.0,0.002002002);(93.0,0.002002002);(95.0,0.003003003);(97.0,0.002002002);(99.0,0.003003003);(101.0,0.001001001);(102.0,0.002002002);(103.0,0.011011011);(104.0,0.034034034);(105.0,0.015015015);(106.0,0.001001001);(107.0,0.001001001);(109.0,0.001001001);(111.0,0.001001001);(115.0,0.007007007);(116.0,0.001001001);(117.0,0.008008008);(118.0,0.003003003);(119.0,0.016016016);(120.0,0.002002002);(121.0,0.003003003);(123.0,0.001001001);(131.0,0.009009009);(132.0,0.001001001);(133.0,0.018018018);(134.0,0.002002002);(135.0,0.01001001);(136.0,0.001001001);(137.0,0.001001001);(145.0,0.002002002);(147.0,0.022022022);(148.0,0.005005005);(149.0,0.036036036);(150.0,0.006006006);(151.0,0.004004004);(161.0,0.005005005);(162.0,0.002002002);(163.0,0.013013013);(164.0,0.002002002);(165.0,0.002002002);(175.0,0.001001001);(176.0,0.001001001);(177.0,0.007007007);(178.0,0.01001001);(179.0,0.2632632633);(180.0,0.041041041);(181.0,0.013013013);(182.0,0.001001001);(191.0,0.002002002);(192.0,0.001001001);(193.0,0.009009009);(194.0,0.001001001);(195.0,0.002002002);(206.0,0.002002002);(207.0,0.003003003);(209.0,0.006006006);(210.0,0.001001001);(221.0,0.001001001);(223.0,0.002002002);(225.0,0.005005005);(226.0,0.001001001);(235.0,0.001001001);(236.0,0.001001001);(237.0,0.043043043);(238.0,0.01001001);(239.0,0.004004004);(251.0,0.004004004);(252.0,0.002002002);(253.0,0.008008008);(254.0,0.002002002);(265.0,0.007007007);(266.0,0.002002002);(267.0,0.0730730731);(268.0,0.019019019);(269.0,0.007007007);(270.0,0.001001001);(281.0,0.006006006);(282.0,0.001001001);(340.0,0.004004004);(341.0,0.002002002);(342.0,0.001001001);(369.0,0.01001001);(370.0,0.004004004);(371.0,0.001001001);(383.0,0.005005005);(384.0,0.0520520521);(385.0,0.018018018);(386.0,0.008008008);(387.0,0.002002002)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.004);(71.0,0.006);(72.0,0.021);(76.0,0.019);(77.0,0.024);(78.0,0.009);(80.0,0.0);(81.0,0.001);(82.0,0.003);(83.0,0.007);(84.0,0.001);(85.0,0.005);(86.0,0.001);(87.0,0.005);(88.0,0.002);(89.0,0.011);(90.0,0.004);(91.0,0.023);(92.0,0.003);(93.0,0.003);(94.0,0.001);(95.0,0.006);(96.0,0.001);(97.0,0.004);(98.0,0.001);(99.0,0.007);(100.0,0.001);(101.0,0.003);(102.0,0.005);(103.0,0.025);(104.0,0.096);(105.0,0.033);(106.0,0.003);(107.0,0.003);(108.0,0.001);(109.0,0.002);(110.0,0.001);(111.0,0.002);(112.0,0.0);(113.0,0.002);(114.0,0.0);(115.0,0.017);(116.0,0.004);(117.0,0.021);(118.0,0.009);(119.0,0.045);(120.0,0.006);(121.0,0.007);(122.0,0.001);(123.0,0.003);(124.0,0.001);(125.0,0.001);(126.0,0.0);(127.0,0.001);(128.0,0.001);(129.0,0.003);(130.0,0.001);(131.0,0.028);(132.0,0.005);(133.0,0.055);(134.0,0.008);(135.0,0.028);(136.0,0.004);(137.0,0.004);(138.0,0.001);(139.0,0.0);(140.0,0.0);(141.0,0.001);(142.0,0.0);(143.0,0.003);(144.0,0.001);(145.0,0.006);(146.0,0.002);(150.0,0.021);(151.0,0.01);(152.0,0.002);(153.0,0.002);(154.0,0.001);(155.0,0.001);(156.0,0.0);(157.0,0.001);(158.0,0.0);(159.0,0.003);(160.0,0.002);(161.0,0.014);(162.0,0.006);(163.0,0.038);(164.0,0.009);(165.0,0.006);(166.0,0.002);(167.0,0.001);(168.0,0.001);(169.0,0.001);(170.0,0.0);(171.0,0.001);(172.0,0.0);(173.0,0.001);(174.0,0.001);(175.0,0.004);(176.0,0.003);(177.0,0.022);(178.0,0.032);(179.0,1.0);(180.0,0.167);(181.0,0.052);(182.0,0.006);(183.0,0.001);(184.0,0.001);(185.0,0.001);(186.0,0.0);(187.0,0.001);(188.0,0.0);(189.0,0.002);(190.0,0.001);(191.0,0.008);(192.0,0.005);(193.0,0.036);(194.0,0.007);(195.0,0.009);(196.0,0.003);(197.0,0.002);(198.0,0.001);(199.0,0.0);(200.0,0.0);(201.0,0.0);(202.0,0.0);(203.0,0.001);(204.0,0.001);(205.0,0.002);(206.0,0.01);(207.0,0.012);(208.0,0.004);(209.0,0.027);(210.0,0.014);(211.0,0.005);(212.0,0.002);(213.0,0.001);(214.0,0.0);(215.0,0.0);(216.0,0.0);(217.0,0.001);(218.0,0.001);(219.0,0.003);(220.0,0.002);(221.0,0.007);(222.0,0.003);(223.0,0.012);(224.0,0.005);(225.0,0.02);(226.0,0.007);(227.0,0.003);(228.0,0.001);(229.0,0.001);(230.0,0.001);(231.0,0.001);(232.0,0.001);(233.0,0.002);(234.0,0.001);(235.0,0.005);(236.0,0.005);(237.0,0.198);(238.0,0.051);(239.0,0.021);(240.0,0.004);(241.0,0.001);(242.0,0.001);(243.0,0.001);(244.0,0.001);(245.0,0.001);(246.0,0.001);(247.0,0.001);(248.0,0.001);(249.0,0.002);(250.0,0.001);(251.0,0.017);(252.0,0.01);(253.0,0.026);(254.0,0.008);(255.0,0.003);(256.0,0.001);(257.0,0.0);(258.0,0.0);(259.0,0.0);(260.0,0.0);(261.0,0.0);(262.0,0.0);(263.0,0.001);(264.0,0.001);(265.0,0.033);(266.0,0.011);(267.0,0.364);(268.0,0.098);(269.0,0.04);(270.0,0.007);(271.0,0.002);(272.0,0.001);(273.0,0.001);(274.0,0.001);(275.0,0.0);(276.0,0.0);(277.0,0.001);(278.0,0.0);(279.0,0.001);(280.0,0.001);(281.0,0.028);(282.0,0.007);(283.0,0.004);(284.0,0.001);(285.0,0.001);(286.0,0.001);(287.0,0.001);(288.0,0.001);(289.0,0.001);(290.0,0.001);(291.0,0.001);(292.0,0.001);(293.0,0.001);(294.0,0.006);(295.0,0.002);(296.0,0.002);(297.0,0.001);(298.0,0.001);(299.0,0.001);(300.0,0.001);(301.0,0.001);(302.0,0.001);(303.0,0.001);(304.0,0.001);(305.0,0.001);(306.0,0.0);(307.0,0.0);(308.0,0.0);(309.0,0.001);(310.0,0.001);(311.0,0.001);(312.0,0.001);(313.0,0.001);(314.0,0.001);(315.0,0.001);(316.0,0.0);(317.0,0.0);(318.0,0.0);(319.0,0.0);(320.0,0.0);(321.0,0.0);(322.0,0.0);(323.0,0.0);(324.0,0.0);(325.0,0.001);(326.0,0.001);(327.0,0.0);(328.0,0.0);(329.0,0.0);(330.0,0.0);(331.0,0.0);(332.0,0.0);(333.0,0.0);(334.0,0.0);(335.0,0.0);(336.0,0.0);(337.0,0.0);(338.0,0.0);(339.0,0.001);(340.0,0.022);(341.0,0.016);(342.0,0.011);(343.0,0.004);(344.0,0.001);(345.0,0.0);(346.0,0.0);(347.0,0.0);(348.0,0.0);(349.0,0.0);(350.0,0.0);(351.0,0.0);(352.0,0.0);(353.0,0.0);(354.0,0.0);(355.0,0.001);(356.0,0.001);(357.0,0.0);(358.0,0.0);(359.0,0.0);(360.0,0.0);(361.0,0.0);(362.0,0.0);(363.0,0.0);(364.0,0.0);(365.0,0.0);(366.0,0.0);(367.0,0.0);(368.0,0.001);(369.0,0.029);(370.0,0.022);(371.0,0.009);(372.0,0.003);(373.0,0.001);(374.0,0.0);(375.0,0.0);(376.0,0.001);(377.0,0.001);(378.0,0.001);(379.0,0.001);(380.0,0.001);(381.0,0.001);(382.0,0.001);(383.0,0.02);(384.0,0.208);(385.0,0.081);(386.0,0.037);(387.0,0.009);(388.0,0.002);(389.0,0.0);(390.0,0.0);(391.0,0.0);(392.0,0.0);(393.0,0.0);(394.0,0.0);(395.0,0.0);(396.0,0.0);(397.0,0.0);(398.0,0.0);(406.0,0.0);(407.0,0.0);(408.0,0.0);(409.0,0.0);(410.0,0.0);(411.0,0.0);(412.0,0.0);(413.0,0.0);(414.0,0.0);(427.0,0.0);(428.0,0.0);(429.0,0.0);(443.0,0.0);(445.0,0.0);(447.0,0.0);(456.0,0.0);(457.0,0.0);(463.0,0.0);(479.0,0.0);(481.0,0.0);(482.0,0.0);(502.0,0.0);(538.0,0.0)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(82.0,0.600601);(83.0,0.900901);(84.0,0.4004);(85.0,0.600601);(86.0,0.1001);(87.0,0.700701);(88.0,0.2002);(89.0,1.501502);(90.0,0.500501);(91.0,3.003003);(92.0,0.500501);(93.0,0.500501);(95.0,0.800801);(96.0,0.1001);(97.0,0.4004);(99.0,0.900901);(100.0,0.1001);(101.0,0.3003);(102.0,0.600601);(103.0,3.003003);(104.0,9.60961);(105.0,3.803804);(106.0,0.3003);(107.0,0.3003);(109.0,0.2002);(111.0,0.2002);(113.0,0.2002);(115.0,1.901902);(116.0,0.4004);(117.0,2.102102);(118.0,0.800801);(119.0,4.204204);(120.0,0.600601);(121.0,0.700701);(122.0,0.1001);(123.0,0.3003);(129.0,0.2002);(131.0,2.602603);(132.0,0.500501);(133.0,4.604605);(134.0,0.700701);(135.0,2.402402);(136.0,0.4004);(137.0,0.3003);(143.0,0.2002);(145.0,0.500501);(146.0,0.1001);(147.0,6.806807);(148.0,1.401401);(149.0,7.607608);(150.0,1.801802);(151.0,0.900901);(152.0,0.2002);(153.0,0.2002);(157.0,0.1001);(159.0,0.2002);(160.0,0.1001);(161.0,1.101101);(162.0,0.500501);(163.0,2.902903);(164.0,0.700701);(165.0,0.500501);(166.0,0.1001);(167.0,0.1001);(173.0,0.1001);(175.0,0.4004);(176.0,0.3003);(177.0,2.502503);(178.0,3.503504);(179.0,100.0);(180.0,14.914915);(181.0,4.704705);(182.0,0.4004);(183.0,0.1001);(189.0,0.1001);(191.0,0.600601);(192.0,0.3003);(193.0,2.802803);(194.0,0.500501);(195.0,0.600601);(196.0,0.2002);(197.0,0.1001);(203.0,0.1001);(205.0,0.2002);(206.0,0.700701);(207.0,0.900901);(208.0,0.3003);(209.0,1.901902);(210.0,1.101101);(211.0,0.4004);(212.0,0.1001);(219.0,0.2002);(220.0,0.1001);(221.0,0.500501);(222.0,0.2002);(223.0,0.900901);(224.0,0.4004);(225.0,1.501502);(226.0,0.600601);(227.0,0.2002);(233.0,0.1001);(234.0,0.1001);(235.0,0.4004);(236.0,0.4004);(237.0,13.713714);(238.0,3.703704);(239.0,1.401401);(240.0,0.3003);(241.0,0.1001);(249.0,0.1001);(250.0,0.1001);(251.0,1.501502);(252.0,0.800801);(253.0,2.402402);(254.0,0.800801);(255.0,0.3003);(256.0,0.1001);(263.0,0.1001);(264.0,0.1001);(265.0,3.503504);(266.0,1.101101);(267.0,37.037037);(268.0,9.209209);(269.0,3.603604);(270.0,0.600601);(271.0,0.1001);(280.0,0.1001);(281.0,2.102102);(282.0,0.500501);(283.0,0.2002);(284.0,0.1001);(294.0,0.4004);(295.0,0.1001);(296.0,0.1001);(297.0,0.1001);(339.0,0.1001);(340.0,1.601602);(341.0,1.501502);(342.0,1.301301);(343.0,0.4004);(344.0,0.1001);(368.0,0.2002);(369.0,3.803804);(370.0,1.801802);(371.0,0.800801);(372.0,0.2002);(383.0,1.301301);(384.0,27.027027);(385.0,9.209209);(386.0,4.304304);(387.0,0.900901);(388.0,0.2002)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,0.700701);(86.0,0.1001);(87.0,0.800801);(88.0,0.2002);(89.0,1.601602);(90.0,0.500501);(91.0,2.902903);(92.0,0.4004);(93.0,0.600601);(95.0,0.800801);(96.0,0.2002);(97.0,0.500501);(98.0,0.1001);(99.0,0.900901);(100.0,0.1001);(101.0,0.4004);(102.0,0.600601);(103.0,3.203203);(104.0,8.908909);(105.0,3.903904);(106.0,0.4004);(107.0,0.4004);(109.0,0.3003);(110.0,0.1001);(111.0,0.4004);(113.0,0.2002);(115.0,2.002002);(116.0,0.500501);(117.0,2.302302);(118.0,1.001001);(119.0,4.504505);(120.0,0.600601);(121.0,0.900901);(122.0,0.1001);(123.0,0.4004);(125.0,0.1001);(129.0,0.2002);(131.0,3.003003);(132.0,0.500501);(133.0,6.006006);(134.0,0.900901);(135.0,3.003003);(136.0,0.500501);(137.0,0.4004);(143.0,0.3003);(145.0,0.600601);(146.0,0.2002);(147.0,7.407407);(148.0,1.601602);(149.0,11.311311);(150.0,2.302302);(151.0,1.201201);(152.0,0.2002);(153.0,0.2002);(157.0,0.1001);(159.0,0.2002);(160.0,0.1001);(161.0,1.601602);(162.0,0.700701);(163.0,4.004004);(164.0,0.900901);(165.0,0.700701);(166.0,0.2002);(167.0,0.1001);(173.0,0.1001);(175.0,0.4004);(176.0,0.3003);(177.0,2.202202);(178.0,3.303303);(179.0,100.0);(180.0,15.815816);(181.0,5.205205);(182.0,0.600601);(183.0,0.1001);(189.0,0.1001);(191.0,0.700701);(192.0,0.4004);(193.0,3.103103);(194.0,0.600601);(195.0,0.700701);(196.0,0.2002);(197.0,0.1001);(203.0,0.1001);(205.0,0.2002);(206.0,0.800801);(207.0,0.900901);(208.0,0.3003);(209.0,2.102102);(210.0,1.001001);(211.0,0.4004);(212.0,0.1001);(219.0,0.2002);(220.0,0.1001);(221.0,0.500501);(222.0,0.2002);(223.0,0.900901);(224.0,0.3003);(225.0,1.601602);(226.0,0.500501);(227.0,0.2002);(233.0,0.1001);(235.0,0.4004);(236.0,0.4004);(237.0,15.315315);(238.0,4.104104);(239.0,1.701702);(240.0,0.3003);(249.0,0.1001);(251.0,1.301301);(252.0,0.800801);(253.0,2.202202);(254.0,0.800801);(255.0,0.3003);(265.0,2.802803);(266.0,0.800801);(267.0,26.226226);(268.0,7.107107);(269.0,2.802803);(270.0,0.500501);(271.0,0.1001);(281.0,2.202202);(282.0,0.600601);(283.0,0.2002);(294.0,0.3003);(295.0,0.1001);(296.0,0.1001);(340.0,1.501502);(341.0,0.900901);(342.0,1.001001);(343.0,0.3003);(344.0,0.1001);(368.0,0.1001);(369.0,3.103103);(370.0,1.501502);(371.0,0.600601);(372.0,0.2002);(383.0,0.700701);(384.0,20.02002);(385.0,8.108108);(386.0,3.803804);(387.0,1.001001);(388.0,0.2002)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(60.0,0.500501);(61.0,1.201201);(62.0,0.3003);(63.0,0.500501);(64.0,0.1001);(65.0,0.4004);(66.0,0.2002);(67.0,0.1001);(69.0,0.1001);(70.0,0.4004);(71.0,0.4004);(72.0,1.501502);(73.0,100.0);(74.0,9.109109);(75.0,11.111111);(76.0,1.101101);(77.0,3.003003);(78.0,0.700701);(79.0,0.600601);(81.0,0.1001);(82.0,0.500501);(83.0,0.3003);(84.0,0.1001);(85.0,0.2002);(87.0,0.2002);(88.0,0.1001);(89.0,0.600601);(90.0,0.2002);(91.0,1.301301);(92.0,0.2002);(93.0,0.2002);(95.0,0.3003);(97.0,0.2002);(99.0,0.3003);(101.0,0.1001);(102.0,0.2002);(103.0,1.101101);(104.0,3.403403);(105.0,1.501502);(106.0,0.1001);(107.0,0.1001);(109.0,0.1001);(111.0,0.1001);(115.0,0.700701);(116.0,0.1001);(117.0,0.800801);(118.0,0.3003);(119.0,1.601602);(120.0,0.2002);(121.0,0.3003);(123.0,0.1001);(131.0,0.900901);(132.0,0.1001);(133.0,1.801802);(134.0,0.2002);(135.0,1.001001);(136.0,0.1001);(137.0,0.1001);(145.0,0.2002);(147.0,2.202202);(148.0,0.500501);(149.0,3.603604);(150.0,0.600601);(151.0,0.4004);(161.0,0.500501);(162.0,0.2002);(163.0,1.301301);(164.0,0.2002);(165.0,0.2002);(175.0,0.1001);(176.0,0.1001);(177.0,0.700701);(178.0,1.001001);(179.0,26.326326);(180.0,4.104104);(181.0,1.301301);(182.0,0.1001);(191.0,0.2002);(192.0,0.1001);(193.0,0.900901);(194.0,0.1001);(195.0,0.2002);(206.0,0.2002);(207.0,0.3003);(209.0,0.600601);(210.0,0.1001);(221.0,0.1001);(223.0,0.2002);(225.0,0.500501);(226.0,0.1001);(235.0,0.1001);(236.0,0.1001);(237.0,4.304304);(238.0,1.001001);(239.0,0.4004);(251.0,0.4004);(252.0,0.2002);(253.0,0.800801);(254.0,0.2002);(265.0,0.700701);(266.0,0.2002);(267.0,7.307307);(268.0,1.901902);(269.0,0.700701);(270.0,0.1001);(281.0,0.600601);(282.0,0.1001);(340.0,0.4004);(341.0,0.2002);(342.0,0.1001);(369.0,1.001001);(370.0,0.4004);(371.0,0.1001);(383.0,0.500501);(384.0,5.205205);(385.0,1.801802);(386.0,0.800801);(387.0,0.2002)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.004);(71.0,0.006);(72.0,0.021);(76.0,0.019);(77.0,0.024);(78.0,0.009);(80.0,0.0);(81.0,0.001);(82.0,0.003);(83.0,0.007);(84.0,0.001);(85.0,0.005);(86.0,0.001);(87.0,0.005);(88.0,0.002);(89.0,0.011);(90.0,0.004);(91.0,0.023);(92.0,0.003);(93.0,0.003);(94.0,0.001);(95.0,0.006);(96.0,0.001);(97.0,0.004);(98.0,0.001);(99.0,0.007);(100.0,0.001);(101.0,0.003);(102.0,0.005);(103.0,0.025);(104.0,0.096);(105.0,0.033);(106.0,0.003);(107.0,0.003);(108.0,0.001);(109.0,0.002);(110.0,0.001);(111.0,0.002);(112.0,0.0);(113.0,0.002);(114.0,0.0);(115.0,0.017);(116.0,0.004);(117.0,0.021);(118.0,0.009);(119.0,0.045);(120.0,0.006);(121.0,0.007);(122.0,0.001);(123.0,0.003);(124.0,0.001);(125.0,0.001);(126.0,0.0);(127.0,0.001);(128.0,0.001);(129.0,0.003);(130.0,0.001);(131.0,0.028);(132.0,0.005);(133.0,0.055);(134.0,0.008);(135.0,0.028);(136.0,0.004);(137.0,0.004);(138.0,0.001);(139.0,0.0);(140.0,0.0);(141.0,0.001);(142.0,0.0);(143.0,0.003);(144.0,0.001);(145.0,0.006);(146.0,0.002);(150.0,0.021);(151.0,0.01);(152.0,0.002);(153.0,0.002);(154.0,0.001);(155.0,0.001);(156.0,0.0);(157.0,0.001);(158.0,0.0);(159.0,0.003);(160.0,0.002);(161.0,0.014);(162.0,0.006);(163.0,0.038);(164.0,0.009);(165.0,0.006);(166.0,0.002);(167.0,0.001);(168.0,0.001);(169.0,0.001);(170.0,0.0);(171.0,0.001);(172.0,0.0);(173.0,0.001);(174.0,0.001);(175.0,0.004);(176.0,0.003);(177.0,0.022);(178.0,0.032);(179.0,1.0);(180.0,0.167);(181.0,0.052);(182.0,0.006);(183.0,0.001);(184.0,0.001);(185.0,0.001);(186.0,0.0);(187.0,0.001);(188.0,0.0);(189.0,0.002);(190.0,0.001);(191.0,0.008);(192.0,0.005);(193.0,0.036);(194.0,0.007);(195.0,0.009);(196.0,0.003);(197.0,0.002);(198.0,0.001);(199.0,0.0);(200.0,0.0);(201.0,0.0);(202.0,0.0);(203.0,0.001);(204.0,0.001);(205.0,0.002);(206.0,0.01);(207.0,0.012);(208.0,0.004);(209.0,0.027);(210.0,0.014);(211.0,0.005);(212.0,0.002);(213.0,0.001);(214.0,0.0);(215.0,0.0);(216.0,0.0);(217.0,0.001);(218.0,0.001);(219.0,0.003);(220.0,0.002);(221.0,0.007);(222.0,0.003);(223.0,0.012);(224.0,0.005);(225.0,0.02);(226.0,0.007);(227.0,0.003);(228.0,0.001);(229.0,0.001);(230.0,0.001);(231.0,0.001);(232.0,0.001);(233.0,0.002);(234.0,0.001);(235.0,0.005);(236.0,0.005);(237.0,0.198);(238.0,0.051);(239.0,0.021);(240.0,0.004);(241.0,0.001);(242.0,0.001);(243.0,0.001);(244.0,0.001);(245.0,0.001);(246.0,0.001);(247.0,0.001);(248.0,0.001);(249.0,0.002);(250.0,0.001);(251.0,0.017);(252.0,0.01);(253.0,0.026);(254.0,0.008);(255.0,0.003);(256.0,0.001);(257.0,0.0);(258.0,0.0);(259.0,0.0);(260.0,0.0);(261.0,0.0);(262.0,0.0);(263.0,0.001);(264.0,0.001);(265.0,0.033);(266.0,0.011);(267.0,0.364);(268.0,0.098);(269.0,0.04);(270.0,0.007);(271.0,0.002);(272.0,0.001);(273.0,0.001);(274.0,0.001);(275.0,0.0);(276.0,0.0);(277.0,0.001);(278.0,0.0);(279.0,0.001);(280.0,0.001);(281.0,0.028);(282.0,0.007);(283.0,0.004);(284.0,0.001);(285.0,0.001);(286.0,0.001);(287.0,0.001);(288.0,0.001);(289.0,0.001);(290.0,0.001);(291.0,0.001);(292.0,0.001);(293.0,0.001);(294.0,0.006);(295.0,0.002);(296.0,0.002);(297.0,0.001);(298.0,0.001);(299.0,0.001);(300.0,0.001);(301.0,0.001);(302.0,0.001);(303.0,0.001);(304.0,0.001);(305.0,0.001);(306.0,0.0);(307.0,0.0);(308.0,0.0);(309.0,0.001);(310.0,0.001);(311.0,0.001);(312.0,0.001);(313.0,0.001);(314.0,0.001);(315.0,0.001);(316.0,0.0);(317.0,0.0);(318.0,0.0);(319.0,0.0);(320.0,0.0);(321.0,0.0);(322.0,0.0);(323.0,0.0);(324.0,0.0);(325.0,0.001);(326.0,0.001);(327.0,0.0);(328.0,0.0);(329.0,0.0);(330.0,0.0);(331.0,0.0);(332.0,0.0);(333.0,0.0);(334.0,0.0);(335.0,0.0);(336.0,0.0);(337.0,0.0);(338.0,0.0);(339.0,0.001);(340.0,0.022);(341.0,0.016);(342.0,0.011);(343.0,0.004);(344.0,0.001);(345.0,0.0);(346.0,0.0);(347.0,0.0);(348.0,0.0);(349.0,0.0);(350.0,0.0);(351.0,0.0);(352.0,0.0);(353.0,0.0);(354.0,0.0);(355.0,0.001);(356.0,0.001);(357.0,0.0);(358.0,0.0);(359.0,0.0);(360.0,0.0);(361.0,0.0);(362.0,0.0);(363.0,0.0);(364.0,0.0);(365.0,0.0);(366.0,0.0);(367.0,0.0);(368.0,0.001);(369.0,0.029);(370.0,0.022);(371.0,0.009);(372.0,0.003);(373.0,0.001);(374.0,0.0);(375.0,0.0);(376.0,0.001);(377.0,0.001);(378.0,0.001);(379.0,0.001);(380.0,0.001);(381.0,0.001);(382.0,0.001);(383.0,0.02);(384.0,0.208);(385.0,0.081);(386.0,0.037);(387.0,0.009);(388.0,0.002);(389.0,0.0);(390.0,0.0);(391.0,0.0);(392.0,0.0);(393.0,0.0);(394.0,0.0);(395.0,0.0);(396.0,0.0);(397.0,0.0);(398.0,0.0);(406.0,0.0);(407.0,0.0);(408.0,0.0);(409.0,0.0);(410.0,0.0);(411.0,0.0);(412.0,0.0);(413.0,0.0);(414.0,0.0);(427.0,0.0);(428.0,0.0);(429.0,0.0);(443.0,0.0);(445.0,0.0);(447.0,0.0);(456.0,0.0);(457.0,0.0);(463.0,0.0);(479.0,0.0);(481.0,0.0);(482.0,0.0);(502.0,0.0);(538.0,0.0)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,0.600601);(86.0,0.1001);(87.0,0.700701);(88.0,0.2002);(89.0,1.601602);(90.0,0.500501);(91.0,3.903904);(92.0,0.500501);(93.0,0.600601);(95.0,1.101101);(96.0,0.2002);(97.0,0.600601);(98.0,0.1001);(99.0,1.201201);(100.0,0.1001);(101.0,0.3003);(102.0,0.600601);(103.0,3.503504);(104.0,12.512513);(105.0,4.904905);(106.0,0.4004);(107.0,0.500501);(109.0,0.3003);(111.0,0.2002);(113.0,0.2002);(115.0,2.402402);(116.0,0.500501);(117.0,2.902903);(118.0,1.201201);(119.0,6.506507);(120.0,0.800801);(121.0,1.001001);(122.0,0.1001);(123.0,0.4004);(125.0,0.1001);(129.0,0.3003);(131.0,3.603604);(132.0,0.600601);(133.0,7.007007);(134.0,1.001001);(135.0,3.703704);(136.0,0.500501);(137.0,0.500501);(143.0,0.3003);(145.0,0.700701);(146.0,0.1001);(147.0,8.408408);(148.0,1.701702);(149.0,12.212212);(150.0,2.002002);(151.0,1.301301);(152.0,0.1001);(153.0,0.2002);(157.0,0.1001);(159.0,0.3003);(160.0,0.1001);(161.0,1.601602);(162.0,0.600601);(163.0,4.204204);(164.0,0.800801);(165.0,0.700701);(166.0,0.1001);(167.0,0.1001);(175.0,0.4004);(176.0,0.2002);(177.0,2.102102);(178.0,3.003003);(179.0,100.0);(180.0,15.215215);(181.0,5.005005);(182.0,0.500501);(183.0,0.1001);(189.0,0.1001);(191.0,0.800801);(192.0,0.4004);(193.0,3.503504);(194.0,0.600601);(195.0,0.900901);(196.0,0.1001);(197.0,0.1001);(203.0,0.1001);(205.0,0.2002);(206.0,0.900901);(207.0,1.101101);(208.0,0.3003);(209.0,2.802803);(210.0,0.700701);(211.0,0.3003);(219.0,0.3003);(220.0,0.1001);(221.0,0.600601);(222.0,0.2002);(223.0,1.101101);(224.0,0.3003);(225.0,1.901902);(226.0,0.4004);(227.0,0.2002);(233.0,0.1001);(235.0,0.4004);(236.0,0.4004);(237.0,16.516517);(238.0,3.903904);(239.0,1.601602);(240.0,0.2002);(249.0,0.1001);(251.0,1.401401);(252.0,0.800801);(253.0,2.502503);(254.0,0.600601);(255.0,0.2002);(265.0,2.602603);(266.0,0.800801);(267.0,28.328328);(268.0,7.407407);(269.0,2.902903);(270.0,0.500501);(271.0,0.1001);(281.0,2.402402);(282.0,0.500501);(283.0,0.3003);(294.0,0.4004);(295.0,0.1001);(296.0,0.1001);(340.0,1.801802);(341.0,1.201201);(342.0,0.600601);(343.0,0.2002);(368.0,0.2002);(369.0,3.003003);(370.0,1.401401);(371.0,0.600601);(372.0,0.1001);(383.0,1.401401);(384.0,18.518519);(385.0,7.007007);(386.0,3.203203);(387.0,0.800801);(388.0,0.2002)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,1.974100419);(27.02292522,1.318574014);(39.02292522,1.038431732);(44.99710422,2.210366612);(49.00727602,1.633948482);(51.02292522,2.179322223);(53.00219012,1.641113872);(53.03857442,1.63007449);(80.99710422,1.164968039);(81.03348852,1.489966772);(82.00492882,1.146531916);(83.01275342,1.322583662);(93.03348852,2.515948144);(95.01275342,2.563049626);(95.04913772,3.060770567);(97.02840262,2.031304788);(108.020578,3.859349808);(109.0284026,4.496595738);(120.020578,1.773412006);(121.0284026,3.046114582);(122.0362272,8.280741294);(123.0440518,14.96300049);(124.0474536,1.199394934);(124.0518764,7.57236643);(138.0311413,1.411465291);(139.0389659,1.346031728);(140.0467905,1.276508339);(150.0311413,5.423738813);(151.0389659,6.292037502);(167.03388,2.293590398);(168.0417046,7.844597287)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.7851616082);(72.03897522,0.6771596473);(73.04679982,9.823101566);(74.04796012,0.8405258303);(75.02606472,2.543341442);(89.04171392,3.06775032);(90.04953852,1.163035678);(91.05736312,1.017724544);(117.036628,0.9781916362);(183.0835756,1.251708216);(251.091801,3.297384591);(252.0935905,0.7887205524);(253.1074502,3.982945423);(254.1092453,0.9538988885);(267.1230994,15.09257868);(268.1249694,3.788083439);(269.1222914,1.500569387);(269.1387486,1.03062201);(283.1180135,2.167480022);(295.1180135,2.895678311);(296.1199502,0.7602853274);(297.0972784,1.794977541);(310.105103,0.7325548414);(311.1129276,2.22660723);(312.1207522,2.816021457);(313.1226946,0.7408489361);(313.1285768,1.478297668);(368.1289776,0.7569340673);(369.1368022,4.895035476);(370.1384913,1.648921017);(371.1362092,0.7875410622)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(25.00727602,0.5293767147);(27.02292522,0.5939879131);(39.99436552,0.507328154);(44.99710422,2.349893641);(70.00492882,0.4852434566);(71.01275342,0.6540278127);(82.00492882,0.6846460476);(83.01275342,0.5464780758);(85.02840262,0.6181394678);(95.01275342,0.748033454);(97.02840262,0.8365153759);(108.020578,2.304592272);(109.0284026,4.383578852);(120.020578,1.659498394);(121.0284026,4.567423995);(122.0362272,8.410533969);(123.0396236,0.6729046077);(123.0440518,24.91984487);(124.0154921,0.6020685134);(124.0474536,1.997509504);(124.0518764,6.41295563);(125.0552835,0.5150078164);(137.0233167,0.6008183952);(138.0311413,0.8428497452);(139.0389659,0.8037764059);(140.0467905,0.7622608465);(150.0311413,3.108242601);(151.0389659,1.589375058);(166.0260554,0.7176857752);(167.03388,0.9197042715);(168.0417046,4.356656765)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(25.00727602,0.5293767147);(27.02292522,0.5939879131);(39.99436552,0.507328154);(44.99710422,2.349893641);(70.00492882,0.4852434566);(71.01275342,0.6540278127);(82.00492882,0.6846460476);(83.01275342,0.5464780758);(85.02840262,0.6181394678);(95.01275342,0.748033454);(97.02840262,0.8365153759);(108.020578,2.304592272);(109.0284026,4.383578852);(120.020578,1.659498394);(121.0284026,4.567423995);(122.0362272,8.410533969);(123.0396236,0.6729046077);(123.0440518,24.91984487);(124.0154921,0.6020685134);(124.0474536,1.997509504);(124.0518764,6.41295563);(125.0552835,0.5150078164);(137.0233167,0.6008183952);(138.0311413,0.8428497452);(139.0389659,0.8037764059);(140.0467905,0.7622608465);(150.0311413,3.108242601);(151.0389659,1.589375058);(166.0260554,0.7176857752);(167.03388,0.9197042715);(168.0417046,4.356656765)
LC-MS/MS	Quattro_QQQ	Positive	low	View Spectrum	(123.0,100.0)
LC-MS/MS	Quattro_QQQ	Positive	med	View Spectrum	(67.0,2.774);(77.0,24.288);(105.0,6.043);(122.0,6.22);(123.0,100.0)
LC-MS/MS	Quattro_QQQ	Positive	high	View Spectrum	(51.0,51.964);(67.0,4.935);(77.0,100.0);(105.0,7.948);(122.0,14.433);(123.0,62.913)
LC-MS/MS	Not Available	negative	Not Available	View Spectrum	(53.873482,0.05296);(67.017471,0.273707);(68.993866,0.061937);(71.012604,0.064499);(72.608841,0.08194);(72.612488,0.082996);(74.741234,0.04698);(81.033287,0.221338);(83.012375,4.489271);(95.012375,0.664868);(96.729195,0.06573);(98.000092,0.067617);(107.012489,0.251738);(108.020256,6.199271);(109.023636,0.123452);(111.007393,2.828527);(113.747604,0.061794);(123.007492,1.126623);(123.043777,1.276165);(124.015373,1.760284);(125.023079,0.252096);(135.007645,0.289593);(136.015381,0.076707);(136.051498,0.067316);(139.002411,0.501727);(150.007904,0.062405);(151.002777,0.828499);(152.010437,18.647835);(153.004074,0.222545);(153.015671,0.650741);(165.733459,0.051922);(166.026077,0.274554);(166.049728,0.373925);(166.063629,0.097368);(167.034058,100.0);(167.87706,0.258944);(168.037628,4.27077)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(43.03479,2.9);(49.00804,38.2);(59.98429,100.0);(92.02579,80.5);(120.0393,9.9);(121.04263,25.2)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(57.00462,66.4);(59.98426,100.0);(61.00546,36.8);(121.0259,46.9)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(83.01239,6.71);(108.02015,4.89);(111.00737,2.67);(123.04381,1.81);(124.0153,2.1);(151.0031,1.14);(152.01042,18.15);(167.03406,100.0);(168.0377,4.03)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(122.03915,3.49);(123.04592,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(71.73589,1.8);(83.01238,11.99);(95.04868,1.03);(123.04391,100.0);(124.0472,3.73);(167.03423,3.33)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(60.99411,7.8);(82.97455,18.1);(121.02852,35.1);(122.96705,59.9);(167.03533,100.0)
LC-MS/MS	LC-ESI-Q	Negative	medium	View Spectrum	(71.736,0.018);(83.012,0.12);(95.049,0.01);(123.044,1.0);(124.039,0.011);(124.047,0.037);(167.034,0.033)
LC-MS/MS	LC-ESI-QFT	Negative	medium	View Spectrum	(59.17227936,0.00055606);(66.0864563,0.00050155);(67.01758575,0.00269693);(71.0124588,0.00065709);(72.72735596,0.00096162);(72.93797302,0.00056837);(74.8476944,0.00064204);(81.03328705,0.00347582);(83.01239014,0.06714724);(94.02877045,0.00073818);(95.01246643,0.00779153);(107.0125198,0.00095759);(108.0201492,0.04890274);(111.00737,0.02669454);(121.0275955,0.00068338);(122.0238419,0.00068709);(123.0074768,0.01414164);(123.043808,0.01811837);(123.0806885,0.00082732);(124.0153046,0.02103969);(125.0238037,0.00100856);(135.0076752,0.00429542);(136.0518341,0.00110266);(139.0023193,0.00669334);(140.5437927,0.00051416);(149.0235138,0.00066172);(150.0091095,0.00274294);(151.0030975,0.01135209);(152.0104218,0.18147198);(153.0056152,0.00582305);(153.0145416,0.00355895);(166.0258331,0.00414739);(166.0500946,0.00539373);(166.0641174,0.00131529);(167.0340576,1.0);(167.876648,0.00135118);(168.0377045,0.04031908)
LC-MS/MS	LC-ESI-QFT	Negative	medium	View Spectrum	(58.9795723,0.00286392);(71.73588562,0.01796824);(81.03308868,0.00357714);(83.01238251,0.11987884);(83.01700592,0.00564718);(94.02772522,0.00244892);(95.04868317,0.01025843);(96.2710495,0.00233845);(108.0201492,0.00511829);(122.0236588,0.00606885);(122.035965,0.00436519);(123.0439072,1.0);(124.0386353,0.01108597);(124.0472031,0.03732408);(151.0051422,0.00280545);(153.0057983,0.00453034);(167.0212708,0.00700101);(167.0342255,0.03327123);(168.0295258,0.00613252)
LC-MS/MS	LC-ESI-Q	Negative	medium	View Spectrum	(83.012,0.067);(108.02,0.049);(111.007,0.027);(123.007,0.014);(123.044,0.018);(124.015,0.021);(151.003,0.011);(152.01,0.181);(167.034,1.0);(168.038,0.04)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.01838972,0.5239256783);(44.99765427,0.0418768599);(55.01838972,0.0835979699);(57.03403978,0.0556448061);(61.0289544,0.1936879238);(67.01838972,0.0678903854);(69.03403978,0.0311520544);(71.01330434,0.091242297);(73.0289544,0.0671474644);(79.01838972,0.0352575242);(85.0289544,0.0391701336);(93.03403978,0.0633650399);(95.01330434,0.0315251567);(97.0289544,0.0785137458);(99.04460446,0.02720715);(107.0133043,0.0210815015);(109.0289544,5.738355002);(113.023869,0.0237981426);(115.0395191,0.0350191108);(119.0133043,0.1087313115);(121.0289544,0.2614241043);(123.0446045,10.39125944);(125.023869,0.043660438);(125.0602545,1.122827615);(127.0395191,0.0325354253);(133.0289544,8.899212222);(137.023869,0.0569106224);(139.0395191,0.1982461356);(151.0395191,51.04674263);(153.0187836,0.0396461505);(169.0500838,20.54934595)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(41.03912516,0.1063842594);(43.01838972,0.4290788858);(51.0234751,0.5369190726);(55.01838972,0.2448220179);(57.03403978,0.1226806041);(61.0289544,0.3134574089);(67.01838972,0.6655067536);(67.05477522,0.2308786943);(69.03403978,0.3567890199);(71.01330434,0.126811779);(79.01838972,1.14350592);(81.03403978,0.0988427071);(85.0289544,0.4128688046);(87.04460446,0.1576350228);(93.03403978,2.404610472);(95.01330434,0.2178991968);(95.04968984,0.9690975015);(97.0289544,0.3210083676);(107.0496898,0.1676286842);(109.0289544,9.737631126);(111.0446045,0.1541618459);(113.0602545,0.1947835096);(119.0133043,0.491160852);(121.0289544,1.947830574);(123.0446045,38.55312516);(125.0602545,3.069500431);(133.0289544,7.363606175);(137.023869,0.1372803973);(139.0395191,1.100786263);(151.0395191,20.77800413);(169.0500838,7.445704364)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,0.5247242399);(41.03912516,0.6667402844);(43.01838972,2.090734928);(44.99765427,0.5281610137);(51.0234751,12.49051365);(53.03912516,5.189356643);(55.01838972,1.903168039);(57.03403978,0.6016960894);(61.0289544,0.378064992);(67.01838972,2.831003613);(67.05477522,6.605523423);(69.03403978,1.178423492);(71.01330434,0.7457870101);(73.0289544,0.3423148127);(79.01838972,5.43622026);(81.03403978,1.209613287);(85.0289544,0.3251105686);(93.03403978,7.350159019);(95.04968984,2.789256861);(97.0289544,1.119516667);(107.0133043,0.5002186989);(107.0496898,2.251588627);(109.0289544,15.60791739);(111.0446045,0.4781271193);(119.0133043,0.5207260552);(121.0289544,2.096261793);(123.0446045,13.0563878);(125.0602545,1.555663856);(133.0289544,4.76288452);(151.0395191,4.548017436);(169.0500838,0.3161178221)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.01838972,0.5239256783);(44.99765427,0.0418768599);(55.01838972,0.0835979699);(57.03403978,0.0556448061);(61.0289544,0.1936879238);(67.01838972,0.0678903854);(69.03403978,0.0311520544);(71.01330434,0.091242297);(73.0289544,0.0671474644);(79.01838972,0.0352575242);(85.0289544,0.0391701336);(93.03403978,0.0633650399);(95.01330434,0.0315251567);(97.0289544,0.0785137458);(99.04460446,0.02720715);(107.0133043,0.0210815015);(109.0289544,5.738355002);(113.023869,0.0237981426);(115.0395191,0.0350191108);(119.0133043,0.1087313115);(121.0289544,0.2614241043);(123.0446045,10.39125944);(125.023869,0.043660438);(125.0602545,1.122827615);(127.0395191,0.0325354253);(133.0289544,8.899212222);(137.023869,0.0569106224);(139.0395191,0.1982461356);(151.0395191,51.04674263);(153.0187836,0.0396461505);(169.0500838,20.54934595)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(41.03912516,0.1063842594);(43.01838972,0.4290788858);(51.0234751,0.5369190726);(55.01838972,0.2448220179);(57.03403978,0.1226806041);(61.0289544,0.3134574089);(67.01838972,0.6655067536);(67.05477522,0.2308786943);(69.03403978,0.3567890199);(71.01330434,0.126811779);(79.01838972,1.14350592);(81.03403978,0.0988427071);(85.0289544,0.4128688046);(87.04460446,0.1576350228);(93.03403978,2.404610472);(95.01330434,0.2178991968);(95.04968984,0.9690975015);(97.0289544,0.3210083676);(107.0496898,0.1676286842);(109.0289544,9.737631126);(111.0446045,0.1541618459);(113.0602545,0.1947835096);(119.0133043,0.491160852);(121.0289544,1.947830574);(123.0446045,38.55312516);(125.0602545,3.069500431);(133.0289544,7.363606175);(137.023869,0.1372803973);(139.0395191,1.100786263);(151.0395191,20.77800413);(169.0500838,7.445704364)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,0.5247242399);(41.03912516,0.6667402844);(43.01838972,2.090734928);(44.99765427,0.5281610137);(51.0234751,12.49051365);(53.03912516,5.189356643);(55.01838972,1.903168039);(57.03403978,0.6016960894);(61.0289544,0.378064992);(67.01838972,2.831003613);(67.05477522,6.605523423);(69.03403978,1.178423492);(71.01330434,0.7457870101);(73.0289544,0.3423148127);(79.01838972,5.43622026);(81.03403978,1.209613287);(85.0289544,0.3251105686);(93.03403978,7.350159019);(95.04968984,2.789256861);(97.0289544,1.119516667);(107.0133043,0.5002186989);(107.0496898,2.251588627);(109.0289544,15.60791739);(111.0446045,0.4781271193);(119.0133043,0.5207260552);(121.0289544,2.096261793);(123.0446045,13.0563878);(125.0602545,1.555663856);(133.0289544,4.76288452);(151.0395191,4.548017436);(169.0500838,0.3161178221)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.1743743733);(41.00273965,0.3528129676);(44.99765427,0.1814538169);(53.00273965,0.0258286122);(55.01838972,0.0236995749);(59.01330434,0.7297993533);(65.03912516,0.0951788509);(79.01838972,0.0242443477);(81.03403978,0.0514656427);(83.01330434,0.0629400403);(91.01838972,0.0280140243);(93.03403978,0.0843301053);(95.01330434,0.0170672233);(97.0289544,0.0349705788);(105.0340398,0.39932889);(107.0133043,0.1762207759);(109.0289544,0.1240777929);(111.008219,0.0255226527);(111.0446045,0.0357510145);(113.023869,0.019735505);(121.0289544,1.001670697);(123.008219,0.0167290401);(123.0446045,29.97600031);(125.023869,0.1616030733);(131.0133043,0.1665771742);(137.023869,0.2017049942);(139.0031336,0.0169668213);(141.0187836,0.1092162704);(149.023869,13.77464347);(151.0031336,0.0279067052);(167.0344337,51.88016529)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,0.2324276004);(41.00273965,2.514097057);(44.99765427,1.12604502);(55.01838972,0.2082194406);(59.01330434,5.755050948);(65.03912516,0.4569079687);(67.05477522,0.1502206857);(79.01838972,0.1465775466);(81.03403978,0.9068799786);(83.01330434,0.1688358919);(91.01838972,0.2865940624);(92.99765427,0.1551462521);(93.03403978,0.7323432986);(97.0289544,0.2959411546);(105.0340398,0.743522637);(107.0133043,1.097975315);(109.0289544,0.7021126482);(111.0446045,0.2318797157);(113.023869,0.1490163335);(121.0289544,2.067345955);(123.008219,0.2404508927);(123.0446045,28.55975328);(125.023869,0.8940085342);(131.0133043,1.416952032);(135.008219,0.2756939683);(137.023869,0.3161750463);(139.0031336,0.171127474);(141.0187836,0.2387721795);(149.023869,22.6383178);(151.0031336,0.3211065567);(167.0344337,26.80050273)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,16.74369447);(44.99765427,2.91113574);(49.00782503,0.4366964553);(51.0234751,0.835411733);(55.01838972,0.7406134949);(59.01330434,19.70827668);(65.00273965,0.4572018275);(65.03912516,1.26520722);(77.00273965,0.7032716732);(79.01838972,0.5957784455);(81.03403978,1.098334261);(83.01330434,0.7951928815);(91.01838972,1.906246696);(92.99765427,0.7200574895);(93.03403978,3.411962112);(95.01330434,0.5010715232);(105.0340398,3.090312993);(107.0133043,7.003581772);(108.9925689,0.4339423202);(109.0289544,0.8369464897);(119.0133043,1.641824278);(120.9925689,0.4502862549);(121.0289544,4.319751916);(123.008219,0.9687004032);(123.0446045,8.685715591);(125.023869,0.8724983543);(131.0133043,3.20249142);(135.008219,0.6540707219);(137.023869,1.278840265);(149.023869,11.39982676);(167.0344337,2.331057756)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.1743743733);(41.00273965,0.3528129676);(44.99765427,0.1814538169);(53.00273965,0.0258286122);(55.01838972,0.0236995749);(59.01330434,0.7297993533);(65.03912516,0.0951788509);(79.01838972,0.0242443477);(81.03403978,0.0514656427);(83.01330434,0.0629400403);(91.01838972,0.0280140243);(93.03403978,0.0843301053);(95.01330434,0.0170672233);(97.0289544,0.0349705788);(105.0340398,0.39932889);(107.0133043,0.1762207759);(109.0289544,0.1240777929);(111.008219,0.0255226527);(111.0446045,0.0357510145);(113.023869,0.019735505);(121.0289544,1.001670697);(123.008219,0.0167290401);(123.0446045,29.97600031);(125.023869,0.1616030733);(131.0133043,0.1665771742);(137.023869,0.2017049942);(139.0031336,0.0169668213);(141.0187836,0.1092162704);(149.023869,13.77464347);(151.0031336,0.0279067052);(167.0344337,51.88016529)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,0.2324276004);(41.00273965,2.514097057);(44.99765427,1.12604502);(55.01838972,0.2082194406);(59.01330434,5.755050948);(65.03912516,0.4569079687);(67.05477522,0.1502206857);(79.01838972,0.1465775466);(81.03403978,0.9068799786);(83.01330434,0.1688358919);(91.01838972,0.2865940624);(92.99765427,0.1551462521);(93.03403978,0.7323432986);(97.0289544,0.2959411546);(105.0340398,0.743522637);(107.0133043,1.097975315);(109.0289544,0.7021126482);(111.0446045,0.2318797157);(113.023869,0.1490163335);(121.0289544,2.067345955);(123.008219,0.2404508927);(123.0446045,28.55975328);(125.023869,0.8940085342);(131.0133043,1.416952032);(135.008219,0.2756939683);(137.023869,0.3161750463);(139.0031336,0.171127474);(141.0187836,0.2387721795);(149.023869,22.6383178);(151.0031336,0.3211065567);(167.0344337,26.80050273)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,16.74369447);(44.99765427,2.91113574);(49.00782503,0.4366964553);(51.0234751,0.835411733);(55.01838972,0.7406134949);(59.01330434,19.70827668);(65.00273965,0.4572018275);(65.03912516,1.26520722);(77.00273965,0.7032716732);(79.01838972,0.5957784455);(81.03403978,1.098334261);(83.01330434,0.7951928815);(91.01838972,1.906246696);(92.99765427,0.7200574895);(93.03403978,3.411962112);(95.01330434,0.5010715232);(105.0340398,3.090312993);(107.0133043,7.003581772);(108.9925689,0.4339423202);(109.0289544,0.8369464897);(119.0133043,1.641824278);(120.9925689,0.4502862549);(121.0289544,4.319751916);(123.008219,0.9687004032);(123.0446045,8.685715591);(125.023869,0.8724983543);(131.0133043,3.20249142);(135.008219,0.6540707219);(137.023869,1.278840265);(149.023869,11.39982676);(167.0344337,2.331057756)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(109.02841,26.32);(109.02841,26.32);(109.02841,26.32);(109.02841,26.32);(109.02841,26.32);(109.02841,26.32);(123.04406,73.84);(123.04406,73.84);(123.04406,73.84);(123.04406,73.84);(123.04406,73.84);(123.04406,73.84);(123.04406,73.84);(123.04406,73.84);(123.04406,73.84);(151.03897,93.46);(151.03897,93.46);(151.03897,93.46);(151.03897,93.46);(151.03897,93.46);(151.03897,93.46);(151.03897,93.46);(151.03897,93.46);(151.03897,93.46);(169.04954,100.0);(169.04954,100.0);(169.04954,100.0);(169.04954,100.0);(169.04954,100.0);(169.04954,100.0);(169.04954,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(67.05423,8.76);(81.03349,8.21);(81.03349,8.21);(81.03349,8.21);(95.04914,41.37);(95.04914,41.37);(105.03349,16.09);(107.04914,10.27);(107.04914,10.27);(109.02841,15.44);(109.02841,15.44);(109.02841,15.44);(109.02841,15.44);(109.02841,15.44);(109.02841,15.44);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(133.02841,11.57);(133.02841,11.57);(133.02841,11.57);(151.03897,22.04);(151.03897,22.04);(151.03897,22.04);(151.03897,22.04);(151.03897,22.04);(151.03897,22.04);(151.03897,22.04);(151.03897,22.04);(151.03897,22.04);(169.04954,7.15);(169.04954,7.15);(169.04954,7.15);(169.04954,7.15);(169.04954,7.15);(169.04954,7.15);(169.04954,7.15)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,28.98);(41.00219,11.81);(43.01784,15.29);(51.02293,48.57);(53.03858,30.96);(65.03858,62.65);(67.01784,14.81);(67.01784,14.81);(67.05423,28.47);(81.03349,31.16);(81.03349,31.16);(81.03349,31.16);(93.03349,21.16);(93.03349,21.16);(95.04914,29.95);(95.04914,29.95);(105.03349,9.73);(107.04914,100.0);(107.04914,100.0);(109.02841,13.67);(109.02841,13.67);(109.02841,13.67);(109.02841,13.67);(109.02841,13.67);(109.02841,13.67);(123.04406,33.18);(123.04406,33.18);(123.04406,33.18);(123.04406,33.18);(123.04406,33.18);(123.04406,33.18);(123.04406,33.18);(123.04406,33.18);(123.04406,33.18)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(121.0295,7.37);(121.0295,7.37);(121.0295,7.37);(121.0295,7.37);(121.0295,7.37);(121.0295,7.37);(121.0295,7.37);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(41.00329,22.41);(59.01385,14.81);(93.03459,15.84);(93.03459,15.84);(95.05024,14.38);(95.05024,14.38);(121.0295,41.53);(121.0295,41.53);(121.0295,41.53);(121.0295,41.53);(121.0295,41.53);(121.0295,41.53);(121.0295,41.53);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(131.01385,26.79);(131.01385,26.79);(149.02442,66.87);(149.02442,66.87);(149.02442,66.87);(149.02442,66.87);(149.02442,66.87);(149.02442,66.87);(149.02442,66.87);(167.03498,18.36);(167.03498,18.36);(167.03498,18.36);(167.03498,18.36);(167.03498,18.36);(167.03498,18.36)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,100.0);(51.02402,8.73);(55.01894,10.84);(65.00329,17.24);(65.03967,16.83);(67.01894,40.9);(93.03459,41.62);(93.03459,41.62);(95.05024,11.91);(95.05024,11.91);(105.03459,10.87);(121.0295,70.45);(121.0295,70.45);(121.0295,70.45);(121.0295,70.45);(121.0295,70.45);(121.0295,70.45);(121.0295,70.45);(123.04515,37.65);(123.04515,37.65);(123.04515,37.65);(123.04515,37.65);(123.04515,37.65);(123.04515,37.65)

Food Sources

	Name	Group
	Olive, black	Fruit, Drupes	Publications	Show
	Olive, green	Fruit, Drupes	Publications	Show

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Quercetin	Acerola	Fruit, Tropical fruits	Publications	Show
Procyanidin dimer A2	American cranberry	Fruit, Berries	Publications	Show
Ferulic acid	American cranberry	Fruit, Berries	Publications	Show
Quercetin	American cranberry	Fruit, Berries	Publications	Show
Caffeic acid	American cranberry	Fruit, Berries	Publications	Show
Quercetin	Angelica	Herbs and Spices	Publications	Show
Quercetin	Apple	Fruit, Pomes	Publications	Show
Caffeic acid	Apple	Fruit, Pomes	Publications	Show
Ferulic acid	Apple juice	Beverages, Non-alcoholic	Publications	Show
Quercetin	Apple juice	Beverages, Non-alcoholic	Publications	Show
Rutin	Apple juice	Beverages, Non-alcoholic	Publications	Show
Caffeic acid	Apple juice	Beverages, Non-alcoholic	Publications	Show
Rutin	Apricot	Fruit, Drupes	Publications	Show
Rutin	Asparagus	Vegetables, Other vegetables	Publications	Show
Ferulic acid	Beer	Beverages, Alcoholic	Publications	Show
Caffeic acid	Beer	Beverages, Alcoholic	Publications	Show
Ferulic acid	Bilberry	Fruit, Berries	Publications	Show
Ferulic acid	Black mulberry	Fruit, Berries	Publications	Show
Quercetin	Black tea	Teas and herbal teas	Publications	Show
Rutin	Black tea	Teas and herbal teas	Publications	Show
Cyanidin 3-O-glucoside	Blackberry	Fruit, Berries	Publications	Show
Ferulic acid	Blackberry	Fruit, Berries	Publications	Show
Quercetin	Blackberry	Fruit, Berries	Publications	Show
Rutin	Blackberry	Fruit, Berries	Publications	Show
Caffeic acid	Blackberry	Fruit, Berries	Publications	Show
Cyanidin 3-O-glucoside	Blackcurrant	Fruit, Berries	Publications	Show
Ferulic acid	Blueberry	Fruit, Berries	Publications	Show
Caffeic acid	Blueberry	Fruit, Berries	Publications	Show
Ferulic acid	Broccoli	Vegetables, Cabbages	Publications	Show
Quercetin	Broccoli	Vegetables, Cabbages	Publications	Show
Caffeic acid	Broccoli	Vegetables, Cabbages	Publications	Show
Caffeic acid	Carrot	Vegetables, Root vegetables	Publications	Show
Quercetin	Cherry tomato	Vegetables, Fruit vegetables	Publications	Show
Rutin	Cherry tomato	Vegetables, Fruit vegetables	Publications	Show
Caffeic acid	Cider	Beverages, Alcoholic	Publications	Show
Ferulic acid	Cocoa bean	Cocoa and cocoa products	Publications	Show
Ferulic acid	Coffee	Coffee and coffee products	Publications	Show
Caffeic acid	Coffee	Coffee and coffee products	Publications	Show
Ferulic acid	Common bean	Pulses and beans	Publications	Show
Ferulic acid	Common walnut	Nuts	Publications	Show
Ferulic acid	Common wheat	Cereals and cereal products	Publications	Show
Caffeic 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
Ferulic acid	Eggplant	Vegetables, Fruit vegetables	Publications	Show
Caffeic acid	Eggplant	Vegetables, Fruit vegetables	Publications	Show
Cyanidin 3-O-glucoside	Elderberry	Fruit, Berries	Publications	Show
Ferulic acid	European cranberry	Fruit, Berries	Publications	Show
Quercetin	European cranberry	Fruit, Berries	Publications	Show
Caffeic 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
Quercetin	Green tea	Teas and herbal teas	Publications	Show
Rutin	Green tea	Teas and herbal teas	Publications	Show
Ferulic acid	Hard wheat	Cereals and cereal products	Publications	Show
Cyanidin 3-O-glucoside	Lettuce	Vegetables, Leaf vegetables	Publications	Show
Quercetin	Lettuce	Vegetables, Leaf vegetables	Publications	Show
Procyanidin dimer A2	Lingonberry	Fruit, Berries	Publications	Show
Rutin	Mate	Teas and herbal teas	Publications	Show
Caffeic acid	Mate	Teas and herbal teas	Publications	Show
Cyanidin 3-O-glucoside	Olive, black	Fruit, Drupes	Publications	Show
Ferulic acid	Olive, black	Fruit, Drupes	Publications	Show
Rutin	Olive, black	Fruit, Drupes	Publications	Show
Caffeic acid	Olive, black	Fruit, Drupes	Publications	Show
Ferulic acid	Olive, green	Fruit, Drupes	Publications	Show
Caffeic acid	Olive, green	Fruit, Drupes	Publications	Show
Quercetin	Onion	Vegetables, Onion-family	Publications	Show
Ferulic acid	Orange juice	Beverages, Non-alcoholic	Publications	Show
Quercetin	Orange juice	Beverages, Non-alcoholic	Publications	Show
Quercetin	Parsnip	Vegetables, Root vegetables	Publications	Show
Cyanidin 3-O-glucoside	Peach	Fruit, Drupes	Publications	Show
Rutin	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
Rutin	Rooibos tea	Beverages, Non-alcoholic	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
Rutin	Star anise	Herbs and Spices	Publications	Show
Cyanidin 3-O-glucoside	Strawberry	Fruit, Berries	Publications	Show
Ferulic acid	Strawberry	Fruit, Berries	Publications	Show
Caffeic acid	Strawberry	Fruit, Berries	Publications	Show
Cyanidin 3-O-glucoside	Sweet cherry	Fruit, Drupes	Publications	Show
Rutin	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
Ferulic acid	Tomato	Vegetables, Fruit vegetables	Publications	Show
Quercetin	Tomato	Vegetables, Fruit vegetables	Publications	Show
Caffeic acid	Tomato	Vegetables, Fruit vegetables	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
Procyanidin dimer A2	3',4'-Dihydroxyphenylacetic acid	in vitro (human)	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available	C₈H₈O₄	168.042258738		Publications
Cyanidin 3-O-glucoside	3',4'-Dihydroxyphenylacetic acid	human	feces, urine	Not Available	Not Available	Not Available	Not Available	C₈H₈O₄	168.042258738		Publications
Ferulic acid	3',4'-Dihydroxyphenylacetic acid	human in vitro (human) rat	urine	gut microbiota metabolite	Not Available	Not Available	Not Available	C₈H₈O₄	168.042258738		Publications
Quercetin	3',4'-Dihydroxyphenylacetic acid	human	urine	gut microbiota metabolite	Not Available	Not Available	Not Available	C₈H₈O₄	168.042258738		Publications
Rutin	3',4'-Dihydroxyphenylacetic acid	human	urine	gut microbiota metabolite	Not Available	Not Available	5-10%	C₈H₈O₄	168.042258738		Publications
Caffeic acid	3',4'-Dihydroxyphenylacetic acid	human	Not Available	Not Available	Not Available	Not Available	Not Available	C₈H₈O₄	168.042258738		Publications
Orange flavanones	3',4'-Dihydroxyphenylacetic acid	human	urine	host-gut microbiota co-metabolite	Not Available	Not Available	<1%	C₈H₈O₄	168.042258738	Detailed Intervention Studies	Publications
Cocoa Flavan-3-ols	3',4'-Dihydroxyphenylacetic acid	human	urine	gut microbiota metabolite	Not Available	Not Available	1-5%	C₈H₈O₄	168.042258738	Detailed Intervention Studies	Publications
Black tea Flavan-3-ols	3',4'-Dihydroxyphenylacetic acid	human	urine	gut microbiota metabolite	Not Available	Not Available	<1%	C₈H₈O₄	168.042258738	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value
	Cocoa Flavan-3-ols		3',4'-Dihydroxyphenylacetic acid	Microbiota	Effect, clusters	Publications

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Showing entry for 3',4'-Dihydroxyphenylacetic acid