PhytoHub: Showing entry for 3'-Hydroxyphenylacetic acid

3'-Hydroxyphenylacetic acid

Identification

PhytoHub ID

PHUB001048

Name

3'-Hydroxyphenylacetic acid

Systematic Name

3'-Hydroxyphenylacetic acid

Synonyms

(3-Hydroxyphenyl)acetic acid
3-Hydroxyphenylacetic acid
3-hydroxyphenylethanoic acid

CAS Number

621-37-4

Average Mass

152.149

Monoisotopic Mass

152.047344118

Chemical Formula

C₈H₈O₃

IUPAC Name

2-(3-hydroxyphenyl)acetic acid

InChI Key

FVMDYYGIDFPZAX-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)

SMILES

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

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 6.98e+00 g/l
LogS (ALOGPS): -1.34
LogP (ALOGPS): 0.93
Hydrogen Acceptors: 3
Hydrogen Donors: 2
Rotatable Bond Count: 2
Polar Surface Area: 57.53
Refractivity: 39.3465
Polarizability: 14.772707021097805
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -5.965684195856605
pKa (strongest acidic): 3.9988857987295043
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

Taxonomy as Metabolite

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

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
(-)-Epicatechin	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Procyanidin dimer A2	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Procyanidin dimer B2	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Orange flavanones	Polyphenols	Flavonoids	Flavanones	Show Food Phytochemical
Rutin	Polyphenols	Flavonoids	Flavonols	Show Food Phytochemical
Quercetin	Polyphenols	Flavonoids	Flavonols	Show Food Phytochemical
Caffeic acid	Polyphenols	Phenolic acids	Hydroxycinnamic acids	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: 1-hydroxy-4-unsubstituted benzenoids
Direct Parent Name: 1-hydroxy-4-unsubstituted benzenoids
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides"]
External Descriptor Annotations: ["monocarboxylic acid", "phenols"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "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-MS	Not Available	Not Available	View Spectrum	(70.0,0.006);(71.0,0.008);(72.0,0.036);(76.0,0.053);(77.0,0.07);(78.0,0.032);(79.0,0.021);(80.0,0.003);(81.0,0.007);(82.0,0.018);(83.0,0.017);(84.0,0.004);(85.0,0.015);(86.0,0.003);(87.0,0.009);(88.0,0.008);(89.0,0.179);(90.0,0.097);(91.0,0.058);(92.0,0.006);(93.0,0.013);(94.0,0.002);(95.0,0.018);(96.0,0.005);(97.0,0.005);(98.0,0.002);(99.0,0.013);(100.0,0.001);(101.0,0.007);(102.0,0.013);(103.0,0.063);(104.0,0.028);(105.0,0.237);(106.0,0.024);(107.0,0.027);(108.0,0.004);(109.0,0.015);(110.0,0.002);(111.0,0.005);(112.0,0.001);(113.0,0.002);(114.0,0.001);(115.0,0.023);(116.0,0.008);(117.0,0.085);(118.0,0.016);(119.0,0.039);(120.0,0.008);(121.0,0.038);(122.0,0.006);(123.0,0.01);(124.0,0.002);(125.0,0.002);(126.0,0.001);(127.0,0.001);(128.0,0.001);(129.0,0.004);(130.0,0.002);(131.0,0.038);(132.0,0.008);(133.0,0.162);(134.0,0.029);(135.0,0.121);(136.0,0.017);(137.0,0.024);(138.0,0.003);(139.0,0.002);(140.0,0.001);(141.0,0.001);(142.0,0.001);(143.0,0.005);(144.0,0.001);(145.0,0.019);(146.0,0.007);(150.0,0.045);(151.0,0.022);(152.0,0.003);(153.0,0.002);(154.0,0.001);(155.0,0.001);(156.0,0.001);(157.0,0.002);(158.0,0.001);(159.0,0.005);(160.0,0.003);(161.0,0.086);(162.0,0.019);(163.0,0.123);(164.0,1.0);(165.0,0.184);(166.0,0.049);(167.0,0.007);(168.0,0.001);(169.0,0.001);(170.0,0.0);(171.0,0.001);(172.0,0.001);(173.0,0.001);(174.0,0.001);(175.0,0.014);(176.0,0.004);(177.0,0.075);(178.0,0.016);(179.0,0.122);(180.0,0.063);(181.0,0.021);(182.0,0.005);(183.0,0.002);(184.0,0.001);(185.0,0.001);(186.0,0.001);(187.0,0.001);(188.0,0.001);(189.0,0.004);(190.0,0.003);(191.0,0.181);(192.0,0.031);(193.0,0.04);(194.0,0.009);(195.0,0.017);(196.0,0.004);(197.0,0.002);(198.0,0.001);(199.0,0.001);(200.0,0.001);(201.0,0.001);(202.0,0.001);(203.0,0.002);(204.0,0.002);(205.0,0.005);(206.0,0.018);(207.0,0.02);(208.0,0.015);(209.0,0.056);(210.0,0.016);(211.0,0.007);(212.0,0.002);(213.0,0.001);(214.0,0.001);(215.0,0.001);(216.0,0.001);(217.0,0.002);(218.0,0.001);(219.0,0.006);(220.0,0.003);(221.0,0.015);(222.0,0.006);(223.0,0.01);(224.0,0.003);(225.0,0.015);(226.0,0.004);(227.0,0.002);(228.0,0.001);(229.0,0.001);(230.0,0.0);(231.0,0.001);(232.0,0.0);(233.0,0.002);(234.0,0.001);(235.0,0.006);(236.0,0.005);(237.0,0.043);(238.0,0.013);(239.0,0.006);(240.0,0.001);(241.0,0.001);(242.0,0.0);(243.0,0.0);(244.0,0.0);(245.0,0.0);(246.0,0.0);(247.0,0.001);(248.0,0.001);(249.0,0.006);(250.0,0.003);(251.0,0.004);(252.0,0.2);(253.0,0.061);(254.0,0.026);(255.0,0.006);(256.0,0.001);(257.0,0.001);(258.0,0.0);(259.0,0.0);(260.0,0.0);(261.0,0.0);(262.0,0.0);(263.0,0.0);(264.0,0.0);(265.0,0.027);(266.0,0.014);(267.0,0.006);(268.0,0.002);(269.0,0.001);(270.0,0.001);(271.0,0.001);(272.0,0.001);(273.0,0.001);(274.0,0.002);(275.0,0.001);(276.0,0.001);(277.0,0.001);(278.0,0.001);(279.0,0.002);(280.0,0.003);(281.0,0.323);(282.0,0.081);(283.0,0.034);(284.0,0.006);(285.0,0.002);(286.0,0.001);(287.0,0.0);(288.0,0.0);(289.0,0.0);(294.0,0.0);(295.0,0.005);(296.0,0.397);(297.0,0.101);(298.0,0.039);(299.0,0.007);(300.0,0.001);(301.0,0.0);(302.0,0.0);(303.0,0.0);(304.0,0.0);(305.0,0.0);(316.0,0.0);(317.0,0.0);(318.0,0.0);(319.0,0.0);(333.0,0.0);(335.0,0.0);(369.0,0.0);(443.0,0.0);(444.0,0.0)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.012);(72.0,0.049);(76.0,0.024);(77.0,0.081);(78.0,0.013);(79.0,0.006);(81.0,0.013);(82.0,0.004);(83.0,0.015);(84.0,0.007);(86.0,0.004);(87.0,0.017);(88.0,0.007);(89.0,0.088);(90.0,0.016);(91.0,0.038);(92.0,0.007);(93.0,0.012);(94.0,0.004);(95.0,0.006);(96.0,0.001);(99.0,0.006);(101.0,0.009);(102.0,0.014);(103.0,0.045);(104.0,0.015);(105.0,0.086);(106.0,0.008);(107.0,0.014);(108.0,0.004);(109.0,0.008);(110.0,0.004);(115.0,0.028);(116.0,0.007);(117.0,0.041);(118.0,0.01);(119.0,0.029);(120.0,0.006);(121.0,0.015);(122.0,0.002);(123.0,0.002);(128.0,0.005);(129.0,0.008);(130.0,0.004);(131.0,0.099);(132.0,0.016);(133.0,0.064);(134.0,0.014);(135.0,0.098);(136.0,0.014);(137.0,0.016);(138.0,0.001);(139.0,0.001);(141.0,0.003);(142.0,0.002);(143.0,0.004);(145.0,0.02);(146.0,0.006);(150.0,0.009);(151.0,0.011);(152.0,0.006);(153.0,0.007);(154.0,0.002);(155.0,0.009);(157.0,0.003);(159.0,0.006);(160.0,0.001);(161.0,0.053);(162.0,0.013);(163.0,0.055);(164.0,0.029);(165.0,0.01);(166.0,0.003);(167.0,0.003);(173.0,0.003);(174.0,0.002);(175.0,0.012);(176.0,0.006);(177.0,0.021);(178.0,0.011);(179.0,0.017);(180.0,0.004);(181.0,0.005);(184.0,0.002);(187.0,0.002);(189.0,0.007);(190.0,0.006);(191.0,0.655);(192.0,0.115);(193.0,0.055);(194.0,0.011);(195.0,0.006);(196.0,0.003);(197.0,0.013);(198.0,0.004);(199.0,0.002);(200.0,0.001);(201.0,0.002);(202.0,0.002);(203.0,0.002);(204.0,0.006);(205.0,0.008);(206.0,1.0);(207.0,0.178);(208.0,0.054);(209.0,0.025);(210.0,0.008);(211.0,0.003);(212.0,0.005);(213.0,0.002);(219.0,0.004);(221.0,0.014);(222.0,0.006);(223.0,0.005);(224.0,0.003);(225.0,0.002);(226.0,0.001);(235.0,0.005);(236.0,0.061);(237.0,0.017);(238.0,0.007);(239.0,0.002);(240.0,0.001);(249.0,0.005);(250.0,0.003);(251.0,0.005);(252.0,0.004);(253.0,0.002);(254.0,0.001);(265.0,0.012);(266.0,0.004);(267.0,0.01);(268.0,0.002);(279.0,0.001);(280.0,0.005);(281.0,0.008);(282.0,0.004);(283.0,0.003);(284.0,0.002);(286.0,0.001);(295.0,0.005);(296.0,0.006);(297.0,0.002);(298.0,0.002);(325.0,0.003);(326.0,0.003);(328.0,0.001);(349.0,0.001);(353.0,0.01);(354.0,0.004);(355.0,0.001);(356.0,0.001);(367.0,0.005);(368.0,0.074);(369.0,0.029);(370.0,0.013);(371.0,0.005);(372.0,0.001);(505.0,0.001);(517.0,0.001);(519.0,0.001);(536.0,0.001);(538.0,0.001)
GC-MS	EI-B	positive	Not Available	View Spectrum	(86.0,0.114633);(87.0,0.628303);(88.05,0.432653);(89.0,10.056228);(90.05,6.589681);(91.05,3.936202);(92.05,0.415483);(93.0,0.722137);(94.0,0.086579);(95.0,0.969056);(96.05,0.306896);(97.0,0.331322);(98.0,0.125999);(99.0,0.689247);(100.0,0.107377);(100.95,0.380174);(102.05,0.64112);(103.05,3.982394);(104.1,1.81816);(105.1,18.903252);(106.1,1.916831);(107.05,1.467732);(108.05,0.249338);(109.05,0.718267);(110.1,0.154294);(111.0,0.29553);(112.0,0.057074);(113.0,0.140268);(114.1,0.035067);(115.05,1.379944);(116.1,0.563247);(117.1,7.303353);(118.05,1.202917);(119.05,2.474516);(120.1,0.447406);(121.05,2.177777);(122.05,0.388638);(123.05,0.575823);(124.1,0.0919);(125.1,0.156471);(126.1,0.078356);(127.1,0.046192);(128.1,0.102782);(129.05,0.262639);(130.1,0.178237);(131.05,2.907895);(132.15,0.832175);(133.05,17.419316);(134.05,2.864847);(135.05,6.638774);(136.05,0.931571);(137.1,1.228794);(138.1,0.173884);(139.1,0.084886);(140.1,0.051996);(141.1,0.063604);(142.1,0.003144);(143.1,0.244259);(144.1,0.0919);(145.1,1.357211);(146.15,0.884654);(147.1,100.0);(148.1,15.779876);(149.1,26.884001);(150.1,3.660746);(151.1,1.952382);(152.1,0.205323);(153.1,0.095285);(154.1,0.003386);(155.1,0.047401);(156.1,0.068683);(157.1,0.098913);(158.1,0.00532);(159.0,0.410646);(160.0,0.107861);(161.05,4.403681);(162.1,1.099892);(163.1,7.092226);(164.05,97.925973);(165.05,16.455096);(166.05,4.406099);(167.05,0.519716);(168.1,0.086821);(169.1,0.053689);(170.1,0.030472);(171.1,0.074971);(172.1,0.038211);(173.1,0.0919);(174.0,0.051754);(175.0,0.574856);(176.15,0.253449);(177.05,6.044571);(178.05,1.136894);(179.05,7.6117);(180.05,2.231466);(181.05,1.079094);(182.0,0.205565);(183.0,0.048126);(184.0,0.02757);(185.0,0.025393);(186.0,0.012576);(187.0,0.042322);(188.0,0.021766);(189.0,0.177028);(190.0,0.125515);(191.0,7.514722);(192.0,1.427345);(193.0,2.640661);(194.0,0.505447);(195.0,1.043302);(196.0,0.182348);(197.0,0.0919);(198.0,0.01451);(199.0,0.028537);(200.0,0.014994);(201.0,0.0237);(202.0,0.00266);(203.0,0.076422);(204.0,0.077873);(205.05,0.33495);(206.0,1.226133);(207.0,1.789864);(208.0,0.637493);(209.0,5.247947);(209.95,0.985743);(211.0,0.484165);(212.0,0.0919);(213.0,0.031923);(215.0,0.008223);(216.0,0.001935);(217.0,0.08537);(218.0,0.034341);(219.0,0.562764);(220.0,0.159615);(221.0,1.465556);(222.0,0.329387);(223.0,0.693116);(224.0,0.238213);(225.05,1.334478);(226.0,0.306171);(227.0,0.113182);(228.0,0.022249);(229.0,0.028537);(230.0,0.020315);(231.0,0.040871);(232.0,0.038453);(233.0,0.218382);(234.0,0.066264);(235.0,0.665788);(236.15,0.6936);(237.05,6.214827);(238.05,1.525049);(239.05,0.804121);(240.1,0.111247);(241.1,0.044257);(242.1,0.030714);(244.1,0.0237);(245.1,0.008706);(246.1,0.01451);(247.1,0.129143);(248.0,0.029263);(249.0,0.778244);(250.0,0.156471);(251.15,0.707385);(252.1,46.518338);(253.1,11.258661);(254.1,4.496548);(255.05,0.788885);(256.1,0.129385);(257.1,0.037243);(258.1,0.008223);(259.1,0.012092);(261.1,0.012576);(262.1,0.017171);(263.1,0.036518);(264.0,0.039662);(265.05,4.199567);(266.05,1.017908);(267.0,0.690939);(268.0,0.134464);(269.0,0.065297);(270.0,0.026119);(271.0,0.005804);(272.0,0.013059);(273.0,0.009915);(274.0,0.007981);(275.0,0.006288);(276.0,0.01838);(277.0,0.024668);(278.0,0.016445);(279.0,0.066023);(280.15,0.648859);(281.05,54.167765);(282.05,13.592909);(283.05,5.698981);(284.0,0.985743);(284.95,0.200728);(286.0,0.037243);(287.0,0.019831);(288.0,0.032407);(289.0,0.010641);(290.0,0.010157);(291.0,0.039662);(292.0,0.022249);(293.0,0.001209);(294.0,0.035792);(295.15,0.76325);(296.1,64.977327);(297.05,15.462097);(298.05,6.395241);(299.05,1.116821);(300.05,0.237488);(301.1,0.035309);(302.1,0.005804);(303.1,0.007981);(304.1,0.004353);(305.1,0.005804);(306.1,0.01451);(307.1,0.01451);(308.1,0.004353);(309.1,0.02757);(311.1,0.009432);(313.1,0.007981);(316.1,0.000726);(317.1,0.002418);(319.1,0.029263);(320.1,0.039662);(322.1,0.021524);(323.1,0.017171);(324.1,0.00653);(325.1,0.008223);(326.1,0.011367);(327.1,0.079807);(328.1,0.022975);(329.1,0.021524);(330.1,0.019589);(331.1,0.029988);(332.1,0.01838);(333.1,0.029988);(334.1,0.008223);(335.1,0.035067);(337.1,0.012092);(341.1,0.027328);(342.1,0.012092);(343.1,0.040871);(344.1,0.02491);(345.1,0.012092);(346.1,0.032649);(347.1,0.017654);(348.1,0.020315);(349.1,0.007497);(350.1,0.020315);(351.1,0.018864);(352.1,0.02491);(353.1,0.010157);(354.1,0.01451);(355.1,0.01838);(356.1,0.01572);(357.1,0.005804);(358.1,0.018864);(359.1,0.003386);(361.1,0.004353);(362.1,0.024668);(364.1,0.017654);(365.1,0.003386);(366.1,0.012092);(367.1,0.00653);(369.1,0.189361);(370.1,0.053931);(371.1,0.062879);(372.1,0.017654);(373.1,0.007013);(374.1,0.00919);(375.1,0.00653);(376.1,0.005079);(377.1,0.017896);(378.1,0.003869);(380.1,0.010641);(381.1,0.014027);(382.1,0.015236);(383.1,0.024184);(384.1,0.004353);(385.1,0.006288);(386.1,0.020315);(388.1,0.007981);(390.1,0.001451);(391.1,0.007255);(392.1,0.01572);(394.1,0.000484);(397.1,0.00653);(398.1,0.005079);(400.1,0.020315);(401.1,0.02491);(402.1,0.02104);(403.1,0.013785);(404.1,0.028537);(405.1,0.04208);(406.1,0.032649);(407.1,0.018864);(408.1,0.027328);(409.1,0.019589);(410.1,0.016445);(411.1,0.00532);(412.1,0.022249);(413.1,0.004595);(414.1,0.013785);(415.1,0.019831);(417.1,0.012092);(418.1,0.013785);(419.1,0.011367);(420.1,0.006288);(421.1,0.005804);(422.1,0.00532);(423.1,0.020315);(424.1,0.008706);(425.1,0.0237);(426.1,0.036276);(427.1,0.029988);(428.1,0.009432);(430.1,0.004595);(431.1,0.00919);(433.1,0.005079);(435.1,0.010641);(436.1,0.001935);(437.1,0.020798);(438.1,0.017896);(439.1,0.00532);(440.1,0.00266);(441.1,0.024184);(442.1,0.023459);(443.1,0.033132);(444.1,0.031439);(445.1,0.013301);(446.1,0.02104);(447.1,0.028537);(450.1,0.01185);(452.1,0.028779);(453.1,0.039178);(454.1,0.013785);(455.1,0.001935);(459.1,0.02104);(460.1,0.01451);(461.1,0.030472);(462.1,0.013301);(463.1,0.017654);(464.1,0.009915);(466.1,0.011125);(467.1,0.016445);(468.1,0.014994);(469.1,0.006288);(471.1,0.022975);(472.1,0.001935);(474.1,0.013059);(475.1,0.023459);(476.1,0.003144);(477.1,0.027328);(478.1,0.003386);(479.1,0.030472);(480.1,0.003144);(481.1,0.007255);(482.1,0.009915);(483.1,0.011367);(484.1,0.008706);(485.1,0.025393);(486.1,0.026119);(487.1,0.00532);(489.1,0.007255);(490.1,0.032407);(491.1,0.021766);(492.1,0.022249);(493.1,0.021524);(494.1,0.013785);(495.1,0.007013);(496.1,0.015236);(497.1,0.004353);(498.1,0.020315);(499.1,0.011367)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.006);(71.0,0.008);(72.0,0.036);(76.0,0.053);(77.0,0.07);(78.0,0.032);(79.0,0.021);(80.0,0.003);(81.0,0.007);(82.0,0.018);(83.0,0.017);(84.0,0.004);(85.0,0.015);(86.0,0.003);(87.0,0.009);(88.0,0.008);(89.0,0.179);(90.0,0.097);(91.0,0.058);(92.0,0.006);(93.0,0.013);(94.0,0.002);(95.0,0.018);(96.0,0.005);(97.0,0.005);(98.0,0.002);(99.0,0.013);(100.0,0.001);(101.0,0.007);(102.0,0.013);(103.0,0.063);(104.0,0.028);(105.0,0.237);(106.0,0.024);(107.0,0.027);(108.0,0.004);(109.0,0.015);(110.0,0.002);(111.0,0.005);(112.0,0.001);(113.0,0.002);(114.0,0.001);(115.0,0.023);(116.0,0.008);(117.0,0.085);(118.0,0.016);(119.0,0.039);(120.0,0.008);(121.0,0.038);(122.0,0.006);(123.0,0.01);(124.0,0.002);(125.0,0.002);(126.0,0.001);(127.0,0.001);(128.0,0.001);(129.0,0.004);(130.0,0.002);(131.0,0.038);(132.0,0.008);(133.0,0.162);(134.0,0.029);(135.0,0.121);(136.0,0.017);(137.0,0.024);(138.0,0.003);(139.0,0.002);(140.0,0.001);(141.0,0.001);(142.0,0.001);(143.0,0.005);(144.0,0.001);(145.0,0.019);(146.0,0.007);(150.0,0.045);(151.0,0.022);(152.0,0.003);(153.0,0.002);(154.0,0.001);(155.0,0.001);(156.0,0.001);(157.0,0.002);(158.0,0.001);(159.0,0.005);(160.0,0.003);(161.0,0.086);(162.0,0.019);(163.0,0.123);(164.0,1.0);(165.0,0.184);(166.0,0.049);(167.0,0.007);(168.0,0.001);(169.0,0.001);(170.0,0.0);(171.0,0.001);(172.0,0.001);(173.0,0.001);(174.0,0.001);(175.0,0.014);(176.0,0.004);(177.0,0.075);(178.0,0.016);(179.0,0.122);(180.0,0.063);(181.0,0.021);(182.0,0.005);(183.0,0.002);(184.0,0.001);(185.0,0.001);(186.0,0.001);(187.0,0.001);(188.0,0.001);(189.0,0.004);(190.0,0.003);(191.0,0.181);(192.0,0.031);(193.0,0.04);(194.0,0.009);(195.0,0.017);(196.0,0.004);(197.0,0.002);(198.0,0.001);(199.0,0.001);(200.0,0.001);(201.0,0.001);(202.0,0.001);(203.0,0.002);(204.0,0.002);(205.0,0.005);(206.0,0.018);(207.0,0.02);(208.0,0.015);(209.0,0.056);(210.0,0.016);(211.0,0.007);(212.0,0.002);(213.0,0.001);(214.0,0.001);(215.0,0.001);(216.0,0.001);(217.0,0.002);(218.0,0.001);(219.0,0.006);(220.0,0.003);(221.0,0.015);(222.0,0.006);(223.0,0.01);(224.0,0.003);(225.0,0.015);(226.0,0.004);(227.0,0.002);(228.0,0.001);(229.0,0.001);(230.0,0.0);(231.0,0.001);(232.0,0.0);(233.0,0.002);(234.0,0.001);(235.0,0.006);(236.0,0.005);(237.0,0.043);(238.0,0.013);(239.0,0.006);(240.0,0.001);(241.0,0.001);(242.0,0.0);(243.0,0.0);(244.0,0.0);(245.0,0.0);(246.0,0.0);(247.0,0.001);(248.0,0.001);(249.0,0.006);(250.0,0.003);(251.0,0.004);(252.0,0.2);(253.0,0.061);(254.0,0.026);(255.0,0.006);(256.0,0.001);(257.0,0.001);(258.0,0.0);(259.0,0.0);(260.0,0.0);(261.0,0.0);(262.0,0.0);(263.0,0.0);(264.0,0.0);(265.0,0.027);(266.0,0.014);(267.0,0.006);(268.0,0.002);(269.0,0.001);(270.0,0.001);(271.0,0.001);(272.0,0.001);(273.0,0.001);(274.0,0.002);(275.0,0.001);(276.0,0.001);(277.0,0.001);(278.0,0.001);(279.0,0.002);(280.0,0.003);(281.0,0.323);(282.0,0.081);(283.0,0.034);(284.0,0.006);(285.0,0.002);(286.0,0.001);(287.0,0.0);(288.0,0.0);(289.0,0.0);(294.0,0.0);(295.0,0.005);(296.0,0.397);(297.0,0.101);(298.0,0.039);(299.0,0.007);(300.0,0.001);(301.0,0.0);(302.0,0.0);(303.0,0.0);(304.0,0.0);(305.0,0.0);(316.0,0.0);(317.0,0.0);(318.0,0.0);(319.0,0.0);(333.0,0.0);(335.0,0.0);(369.0,0.0);(443.0,0.0);(444.0,0.0)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.012);(72.0,0.049);(76.0,0.024);(77.0,0.081);(78.0,0.013);(79.0,0.006);(81.0,0.013);(82.0,0.004);(83.0,0.015);(84.0,0.007);(86.0,0.004);(87.0,0.017);(88.0,0.007);(89.0,0.088);(90.0,0.016);(91.0,0.038);(92.0,0.007);(93.0,0.012);(94.0,0.004);(95.0,0.006);(96.0,0.001);(99.0,0.006);(101.0,0.009);(102.0,0.014);(103.0,0.045);(104.0,0.015);(105.0,0.086);(106.0,0.008);(107.0,0.014);(108.0,0.004);(109.0,0.008);(110.0,0.004);(115.0,0.028);(116.0,0.007);(117.0,0.041);(118.0,0.01);(119.0,0.029);(120.0,0.006);(121.0,0.015);(122.0,0.002);(123.0,0.002);(128.0,0.005);(129.0,0.008);(130.0,0.004);(131.0,0.099);(132.0,0.016);(133.0,0.064);(134.0,0.014);(135.0,0.098);(136.0,0.014);(137.0,0.016);(138.0,0.001);(139.0,0.001);(141.0,0.003);(142.0,0.002);(143.0,0.004);(145.0,0.02);(146.0,0.006);(150.0,0.009);(151.0,0.011);(152.0,0.006);(153.0,0.007);(154.0,0.002);(155.0,0.009);(157.0,0.003);(159.0,0.006);(160.0,0.001);(161.0,0.053);(162.0,0.013);(163.0,0.055);(164.0,0.029);(165.0,0.01);(166.0,0.003);(167.0,0.003);(173.0,0.003);(174.0,0.002);(175.0,0.012);(176.0,0.006);(177.0,0.021);(178.0,0.011);(179.0,0.017);(180.0,0.004);(181.0,0.005);(184.0,0.002);(187.0,0.002);(189.0,0.007);(190.0,0.006);(191.0,0.655);(192.0,0.115);(193.0,0.055);(194.0,0.011);(195.0,0.006);(196.0,0.003);(197.0,0.013);(198.0,0.004);(199.0,0.002);(200.0,0.001);(201.0,0.002);(202.0,0.002);(203.0,0.002);(204.0,0.006);(205.0,0.008);(206.0,1.0);(207.0,0.178);(208.0,0.054);(209.0,0.025);(210.0,0.008);(211.0,0.003);(212.0,0.005);(213.0,0.002);(219.0,0.004);(221.0,0.014);(222.0,0.006);(223.0,0.005);(224.0,0.003);(225.0,0.002);(226.0,0.001);(235.0,0.005);(236.0,0.061);(237.0,0.017);(238.0,0.007);(239.0,0.002);(240.0,0.001);(249.0,0.005);(250.0,0.003);(251.0,0.005);(252.0,0.004);(253.0,0.002);(254.0,0.001);(265.0,0.012);(266.0,0.004);(267.0,0.01);(268.0,0.002);(279.0,0.001);(280.0,0.005);(281.0,0.008);(282.0,0.004);(283.0,0.003);(284.0,0.002);(286.0,0.001);(295.0,0.005);(296.0,0.006);(297.0,0.002);(298.0,0.002);(325.0,0.003);(326.0,0.003);(328.0,0.001);(349.0,0.001);(353.0,0.01);(354.0,0.004);(355.0,0.001);(356.0,0.001);(367.0,0.005);(368.0,0.074);(369.0,0.029);(370.0,0.013);(371.0,0.005);(372.0,0.001);(505.0,0.001);(517.0,0.001);(519.0,0.001);(536.0,0.001);(538.0,0.001)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,1.401401);(86.0,0.2002);(87.0,0.900901);(88.0,0.700701);(89.0,19.019019);(90.0,10.31031);(91.0,6.806807);(92.0,0.800801);(93.0,1.601602);(94.0,0.2002);(95.0,2.102102);(96.0,0.500501);(97.0,0.600601);(98.0,0.2002);(99.0,1.401401);(100.0,0.1001);(101.0,0.700701);(102.0,1.501502);(103.0,7.507508);(104.0,3.203203);(105.0,30.730731);(106.0,3.003003);(107.0,3.403403);(108.0,0.500501);(109.0,1.801802);(110.0,0.3003);(111.0,0.600601);(113.0,0.2002);(115.0,2.702703);(116.0,0.900901);(117.0,10.11011);(118.0,1.801802);(119.0,4.704705);(120.0,0.900901);(121.0,4.804805);(122.0,0.700701);(123.0,1.101101);(124.0,0.1001);(125.0,0.2002);(127.0,0.1001);(128.0,0.1001);(129.0,0.4004);(130.0,0.2002);(131.0,4.404404);(132.0,0.800801);(133.0,17.117117);(134.0,3.103103);(135.0,14.814815);(136.0,2.002002);(137.0,2.902903);(138.0,0.3003);(139.0,0.1001);(141.0,0.1001);(143.0,0.500501);(144.0,0.1001);(145.0,2.102102);(146.0,0.800801);(147.0,91.091091);(148.0,15.115115);(149.0,38.238238);(150.0,4.804805);(151.0,2.402402);(152.0,0.3003);(153.0,0.1001);(155.0,0.1001);(157.0,0.1001);(158.0,0.1001);(159.0,0.500501);(160.0,0.2002);(161.0,9.409409);(162.0,2.002002);(163.0,13.213213);(164.0,100.0);(165.0,17.817818);(166.0,4.704705);(167.0,0.700701);(168.0,0.1001);(173.0,0.1001);(175.0,1.301301);(176.0,0.4004);(177.0,6.806807);(178.0,1.401401);(179.0,11.711712);(180.0,6.406406);(181.0,2.102102);(182.0,0.4004);(183.0,0.1001);(189.0,0.3003);(190.0,0.3003);(191.0,18.318318);(192.0,3.203203);(193.0,3.803804);(194.0,0.700701);(195.0,1.501502);(196.0,0.3003);(197.0,0.2002);(198.0,0.1001);(201.0,0.1001);(203.0,0.1001);(204.0,0.1001);(205.0,0.4004);(206.0,1.901902);(207.0,1.901902);(208.0,1.401401);(209.0,5.905906);(210.0,1.401401);(211.0,0.700701);(212.0,0.1001);(213.0,0.1001);(217.0,0.1001);(218.0,0.1001);(219.0,0.500501);(220.0,0.2002);(221.0,1.401401);(222.0,0.4004);(223.0,0.900901);(224.0,0.3003);(225.0,1.401401);(226.0,0.3003);(227.0,0.1001);(233.0,0.2002);(235.0,0.600601);(236.0,0.4004);(237.0,4.404404);(238.0,1.201201);(239.0,0.500501);(240.0,0.1001);(247.0,0.1001);(249.0,0.600601);(250.0,0.2002);(251.0,0.3003);(252.0,21.421421);(253.0,6.906907);(254.0,2.602603);(255.0,0.500501);(256.0,0.1001);(265.0,2.702703);(266.0,1.001001);(267.0,0.500501);(268.0,0.1001);(272.0,0.1001);(273.0,0.1001);(274.0,0.1001);(275.0,0.1001);(276.0,0.1001);(277.0,0.1001);(279.0,0.1001);(280.0,0.500501);(281.0,32.332332);(282.0,7.507508);(283.0,3.103103);(284.0,0.500501);(285.0,0.1001);(295.0,0.900901);(296.0,35.535536);(297.0,8.608609);(298.0,3.403403);(299.0,0.600601);(300.0,0.1001)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(23.99945142,0.9573612923);(25.00727602,3.133462937);(39.02292522,4.350492264);(41.00219012,1.45020203);(41.03857442,1.711073238);(43.01783932,1.132184123);(44.99710422,2.246687256);(49.00727602,2.028354106);(63.02292522,1.348807942);(65.00219012,1.31156442);(65.03857442,1.836325998);(66.01001472,1.099289815);(67.01783932,1.879887818);(79.05422362,5.941013179);(81.03348852,1.420088562);(91.01783932,0.9245732301);(95.01275342,1.061487995);(106.0413131,8.424788605);(107.0491377,21.25509456);(108.020578,0.845830612);(108.0525356,1.695784107);(108.0569623,7.340071626);(117.0334885,0.8501234953);(122.0362272,0.9972536939);(123.0440518,1.412338654);(134.0362272,5.257758049);(135.0440518,4.573805986);(136.0154921,0.8360642931);(137.0233167,1.463779883);(151.0389659,2.357497746);(152.0467905,8.856952483)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.955439215);(73.01041552,1.391290075);(73.04679982,10.52061164);(74.04796012,0.9002091426);(75.02606472,2.657725462);(89.04171392,3.547481503);(90.04953852,1.431519447);(91.05736312,1.238437959);(107.0491377,1.511424169);(117.036628,1.202771589);(163.0573631,2.71694405);(165.0730123,3.62639091);(178.0808369,1.297856026);(179.0886615,20.1717064);(180.0908978,3.332339503);(180.0964861,1.237280614);(181.0878277,0.95592047);(181.1043107,1.761006659);(195.0835756,1.831729456);(206.075751,0.6018961269);(207.0835756,3.555171267);(208.085887,0.6284387784);(209.0628405,1.518029531);(222.0706651,0.6867436684);(223.0784897,1.293803109);(224.0863143,1.093856157);(225.0941389,0.955406494);(280.0945397,0.6789322292);(281.1023643,4.576191913);(282.1042326,1.148920101);(296.1258381,0.6000194381)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(23.99945142,0.6621875481);(25.00727602,1.162251768);(39.02292522,1.685568642);(41.03857442,0.6233749416);(44.99710422,2.76663397);(49.00727602,0.5921071715);(51.02292522,0.6194995336);(59.01275342,0.5634180636);(66.01001472,0.7603566526);(67.01783932,0.5734186205);(71.01275342,0.5494399864);(79.05422362,1.128835519);(95.01275342,0.7238523087);(106.0413131,10.13847277);(107.0447056,0.8073514784);(107.0491377,30.01613306);(108.020578,0.58504402);(108.0525356,2.394761465);(108.0569623,7.135501376);(109.0603656,0.5703584648);(122.0362272,0.6897803198);(123.0440518,0.9644001623);(134.0362272,3.118429397);(135.0440518,1.653785767);(136.0154921,0.5782888537);(137.0233167,1.272241136);(150.0311413,1.180737682);(151.0389659,0.7091524016);(152.0467905,5.796310511)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(57.01550142,1.264157866);(71.03115062,1.319174574);(73.01041552,1.205937374);(73.04679982,10.45173758);(75.02606472,3.684540899);(89.04171392,4.905130462);(90.04953852,2.020706017);(91.05736312,1.709910835);(106.0413131,3.332912528);(107.0491377,26.78673603);(108.0525356,2.137112168);(108.0569623,3.983502285);(109.0647869,1.950497586);(117.036628,1.760296537);(135.0440518,5.103374924);(151.0389659,2.030874087);(152.0467905,1.061292615);(153.0546151,1.399862247);(209.0628405,2.952916695);(224.0863143,1.216757374)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,1.008998298);(39.02292522,1.692458968);(41.03857442,1.148556786);(44.99710422,1.937511841);(65.03857442,1.025270918);(71.03115062,0.8009355323);(73.04679982,9.1491738);(74.04796012,0.7828603679);(95.01275342,1.120835009);(107.0491377,3.598615049);(111.0440518,1.10497937);(123.0440518,2.494176671);(137.0417139,0.8808930194);(138.0495385,1.027319575);(139.0573631,1.461751814);(151.0389659,2.895306687);(152.0467905,1.591666027);(153.0546151,1.543542572);(153.0730123,0.8226890867);(163.0573631,2.626552738);(165.0730123,3.868038909);(178.0808369,1.641993513);(179.0886615,5.694640009);(180.0908978,0.940747078);(180.0964861,1.308606715);(191.0522772,0.9632044706);(207.0835756,2.039868309);(208.0550159,1.023683866);(209.0628405,4.214605162);(223.0784897,0.7864123577);(224.0863143,1.395135799)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(39.02292522,0.7367048139);(55.05422362,0.8891508796);(57.01550142,1.081100306);(57.06987282,1.835553526);(59.03115062,1.449805148);(59.08552202,0.6533745304);(73.01041552,2.398268798);(75.02606472,8.88326159);(76.02688973,0.6613337587);(76.03388932,0.6934089343);(77.04171392,1.732394601);(103.0209788,0.7462117726);(106.0413131,2.171691574);(107.0491377,18.86668072);(108.0525356,1.505230532);(108.0569623,3.06800481);(109.0647869,3.198721738);(115.0937474,1.1453797);(117.0730123,1.319415136);(131.0886615,1.774108595);(135.0440518,6.07642686);(151.0389659,2.619959615);(152.0467905,1.121117042);(153.0546151,2.470265606);(181.0679264,0.9145250443);(195.0471913,0.8179954517);(209.0628405,4.087865955);(210.0650785,0.6771486737);(210.0706651,1.33422141);(211.0784897,0.8515346985);(251.1097881,1.082400814)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(39.02292522,0.8878588381);(41.03857442,1.050838429);(44.99710422,0.8459961933);(47.01275342,0.5916788728);(55.05422362,0.9480335505);(57.06987282,1.98478146);(58.07769742,0.5622084343);(59.03115062,1.012481797);(59.08552202,0.6774220244);(107.0491377,1.212931322);(115.0937474,0.8078524522);(123.0440518,0.8951460744);(150.0311413,0.6242861765);(151.0389659,3.432285528);(152.0467905,3.321245609);(153.0546151,2.926672282);(163.0573631,2.255449813);(165.0730123,4.799674229);(166.0751592,0.7377326307);(167.0886615,0.6317273);(193.0679264,0.6197807482);(195.0471913,1.247959705);(207.1199599,0.6915407496);(209.0628405,30.0618781);(210.0650785,4.979703617);(210.0706651,1.270548783);(211.0624176,1.549548306);(211.0784897,1.359968779);(221.1356091,1.660695064);(250.1019635,0.626591398);(251.1097881,1.83901897)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(39.02292522,0.6841492052);(55.05422362,1.13257443);(57.06987282,1.902074194);(73.01041552,1.162638443);(75.02606472,3.295756264);(77.04171392,0.8225739159);(115.0937474,2.44598153);(131.0886615,4.607109042);(163.0573631,2.050202136);(165.0730123,2.725093041);(209.0628405,3.823717345);(221.1356091,10.07221127);(222.1380518,2.011224954);(223.1512583,1.33072602);(237.1305232,1.053187862);(249.1305232,3.042454144);(250.1330175,0.6427166023);(265.0710659,2.138817681);(265.1254373,1.527029758);(267.0867151,7.155386855);(267.1410865,1.448156367);(268.0885084,1.714221078);(269.0858427,0.7064297752);(269.1023643,1.718138283);(309.1336627,1.714338167);(323.1493119,3.589524054);(324.151369,1.024976218);(324.1571365,0.844395171);(325.1649611,1.150157005);(364.1884349,0.6374769863);(365.1962595,1.991091818)
LC-MS/MS	Quattro_QQQ	Negative	low	View Spectrum	(107.222,100.0);(151.123,1.915)
LC-MS/MS	Quattro_QQQ	Negative	med	View Spectrum	(41.64,9.0);(65.426,100.0);(79.369,18.75);(107.121,93.0);(107.643,3.266)
LC-MS/MS	Quattro_QQQ	Negative	high	View Spectrum	(41.625,48.485);(65.403,100.0);(67.398,7.955);(77.381,3.717);(79.353,9.375);(107.004,59.091);(107.628,4.877);(151.263,4.356)
LC-MS/MS	Not Available	negative	Not Available	View Spectrum	(56.970459,0.208963);(65.012901,0.244646);(65.038208,2.417869);(68.319656,0.26155);(72.967346,0.365748);(72.971031,0.324315);(91.017372,0.932206);(93.027771,0.231145);(93.033272,1.564813);(107.048958,3.82946);(108.02002,3.482935);(109.021217,0.481045);(109.028152,9.496051);(110.031494,0.426489);(121.028244,1.647568);(122.036629,2.415127);(122.059769,0.444763);(123.007774,0.333959);(123.0439,0.56513);(133.028259,1.292459);(133.064896,0.321137);(135.007507,3.167915);(136.015381,57.537277);(137.018799,2.404668);(144.451996,0.228805);(150.000824,24.892171);(150.054092,2.308478);(151.004776,13.025942);(151.038956,100.0);(151.074799,3.261331);(151.996521,4.678525);(152.009995,2.280233);(152.033066,13.349947);(152.042374,2.51094);(153.018204,2.860196);(168.692871,0.40873)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(51.02316,7.0);(65.03839,2.4);(107.05015,100.0);(132.12589,1.8);(151.04261,6.4)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(93.0347,39.94);(95.0501,4.9);(107.0506,100.0);(111.0453,8.41)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00271,48.4);(65.03866,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.02283,50.9);(39.56141,9.5);(41.03861,85.3);(42.03303,44.6);(43.01655,22.1);(45.03363,33.1);(53.03836,31.4);(54.046,25.1);(55.05211,12.9);(64.02864,12.8);(65.03903,65.0);(67.05466,28.6);(69.03242,24.5);(70.24132,4.1);(71.01234,6.6);(77.03827,100.0);(81.03472,12.4);(82.1998,7.2);(92.05926,5.8);(121.26297,12.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(41.03814,4.9);(43.01831,2.8);(53.00172,1.6);(58.0729,4.4);(59.04806,2.3);(65.03817,4.1);(68.99921,6.3);(77.0381,1.6);(79.05327,1.3);(83.08381,3.9);(91.05564,2.4);(93.06937,10.9);(95.04768,6.6);(97.06327,3.6);(105.06862,2.9);(107.08355,4.0);(109.06512,4.7);(110.03395,3.2);(111.05675,3.3);(121.0286,2.0);(125.05953,100.0);(125.76551,1.1);(153.05413,74.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(53.0382,3.43);(65.0383,1.72);(68.9965,2.39);(77.0382,100.0);(78.0427,4.4);(79.0541,56.79);(80.0577,2.54);(81.0327,7.69);(89.0381,2.76);(95.0486,65.22);(105.0458,12.99);(107.0493,39.55)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(77.0384,3.66);(79.0541,8.2);(105.0429,1.18);(107.0488,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(77.02984,33.33);(79.0531,28.57);(91.05516,100.0);(94.03601,33.33);(109.06017,33.33);(135.0374,66.67)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(73.0644,1.06);(79.0542,1.18);(107.049,100.0);(108.0522,8.89);(153.0551,2.31)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(95.0492,2.75);(107.0488,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(107.0488,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(68.0251,1.79);(80.0579,7.54);(81.0335,8.62);(95.049,100.0);(96.0523,7.07);(105.0444,41.88);(107.0487,52.84)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(41.03885,43.1);(43.01801,36.1);(45.02129,17.4);(55.05459,25.6);(57.06885,16.1);(65.0387,36.0);(67.05299,35.3);(69.03317,32.6);(70.02693,10.7);(77.03956,23.8);(79.05412,15.5);(81.0694,10.5);(82.04072,19.0);(83.21739,5.4);(85.02854,8.2);(91.05468,29.0);(93.0323,2.0);(95.0474,18.8);(96.08007,3.9);(107.08437,3.9);(110.03646,12.9);(111.07993,12.3);(112.09512,8.7);(120.09427,6.5);(125.05985,100.0);(144.43809,2.2);(153.05282,4.1)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(42.47122,2.8);(46.68822,1.1);(76.61875,2.2);(102.31173,8.9);(105.03263,3.7);(107.04894,100.0);(107.7676,1.6);(109.02678,19.0);(132.9445,10.4);(135.00442,7.8);(142.95492,1.5);(151.03837,60.9)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(30.85562,8.5);(31.31304,37.9);(54.55477,61.5);(65.03815,100.0);(77.33827,36.0);(78.51934,43.9);(91.02142,68.7);(93.20221,23.9);(107.27044,7.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00232,12.0);(51.02371,16.1);(58.04872,4.1);(65.03911,48.0);(76.06278,2.1);(79.01873,7.1);(106.04134,6.7);(107.05003,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(37.90618,1.6);(65.04933,60.3);(67.03178,45.0);(92.02584,52.5);(97.75194,12.9);(107.04607,39.1);(108.02035,100.0);(109.02668,8.8);(115.51764,3.9);(131.36651,5.2);(136.01524,14.5);(148.30073,7.4)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(65.0394,100.0);(93.0342,20.09);(107.05,81.66)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(65.0396,100.0);(67.0186,19.23);(107.0505,5.98)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(93.0347,40.03);(95.0501,4.95);(107.0506,100.0);(111.0453,8.44)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(107.04436,100.0);(117.03848,85.71);(151.04416,85.71)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(19.01838972,0.1123783855);(27.0234751,0.0076428882);(41.03912516,0.0941008823);(43.05477522,0.0140552764);(44.99765427,0.0812104772);(51.0234751,0.0089949151);(65.03912516,0.0107086371);(67.01838972,0.0999574143);(67.05477522,0.0024119364);(69.03403978,0.1078086092);(71.01330434,0.1786370775);(83.04968984,0.052396826);(85.0289544,0.0939696655);(87.04460446,0.0116426632);(91.01838972,0.0400383995);(92.99765427,0.0028467648);(93.03403978,0.1043351372);(95.01330434,0.0264984734);(109.0289544,0.1089833137);(109.0653399,2.21233067);(111.008219,0.0192390745);(111.0446045,0.161091564);(113.023869,0.0588178535);(119.0133043,0.0945129132);(127.0395191,0.0891287494);(135.0446045,41.61111937);(137.023869,0.3990518658);(153.0551691,54.1960902)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(19.01838972,0.1613716434);(27.0234751,0.0161021355);(41.03912516,0.6303199347);(43.05477522,0.4415091032);(44.99765427,0.1523743099);(51.0234751,0.439037708);(65.03912516,0.7549433349);(67.01838972,0.8031955753);(67.05477522,0.2343057923);(69.03403978,0.5246188629);(71.01330434,0.3451278985);(83.04968984,0.2757928636);(85.0289544,1.003898248);(87.04460446,0.3953382725);(91.01838972,0.6050267359);(92.99765427,0.0213981187);(93.03403978,1.735232869);(95.01330434,0.2520682507);(109.0289544,1.293557041);(109.0653399,10.15461426);(111.008219,0.0868424308);(111.0446045,2.172498129);(113.023869,0.0631079831);(119.0133043,0.4991978021);(127.0395191,0.2183317595);(135.0446045,44.20504344);(137.023869,0.4529414465);(153.0551691,32.06220405)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(19.01838972,0.2761001574);(27.0234751,2.065748509);(41.03912516,3.875309199);(43.05477522,0.2909926606);(44.99765427,2.412345257);(51.0234751,10.23862598);(65.03912516,8.53900589);(67.01838972,3.133621969);(67.05477522,3.757233178);(69.03403978,1.498674009);(71.01330434,4.303596572);(83.04968984,0.8192496912);(85.0289544,1.335992698);(87.04460446,0.169729233);(91.01838972,3.689763671);(92.99765427,0.0797546368);(93.03403978,11.61563535);(95.01330434,1.456620263);(109.0289544,3.106956775);(109.0653399,14.06102202);(111.008219,0.1464017825);(111.0446045,3.30130881);(113.023869,0.1395319737);(119.0133043,1.567387542);(127.0395191,0.6987100985);(135.0446045,10.36860971);(137.023869,2.012122344);(153.0551691,5.039950027)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.030697923);(39.0234751,0.019299139);(41.00273965,0.0603604037);(41.03912516,0.0028676245);(49.00782503,0.0005377732);(57.03403978,0.0049494405);(59.01330434,0.0004003091);(63.0234751,0.0108473082);(65.00273965,0.0022526751);(65.03912516,0.0391572033);(67.01838972,0.0742174914);(68.99765427,0.0080683713);(81.03403978,0.0486350067);(83.01330434,0.0271283318);(89.00273965,0.0000657086);(91.01838972,0.0044361764);(92.99765427,0.0020681877);(107.0133043,0.0156231103);(107.0496898,34.53248813);(108.9925689,0.0023597668);(109.0289544,0.0546989954);(116.9976543,0.0008794047);(125.023869,0.1284341329);(133.0289544,3.253575513);(135.008219,0.0677732344);(151.0395191,61.60817864)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,0.2024379317);(39.0234751,0.1439232479);(41.00273965,0.0642235363);(41.03912516,0.0307924743);(49.00782503,0.0157676092);(57.03403978,0.0174251177);(59.01330434,0.0243495236);(63.0234751,0.1433223223);(65.00273965,0.0335578359);(65.03912516,0.656157648);(67.01838972,0.1407444616);(68.99765427,0.0624943461);(81.03403978,0.3812270562);(83.01330434,0.0887898128);(89.00273965,0.0045628872);(91.01838972,0.0631607631);(92.99765427,0.0292122638);(107.0133043,0.2463496128);(107.0496898,44.01553484);(108.9925689,0.0112349747);(109.0289544,0.6808321123);(116.9976543,0.0057419565);(125.023869,0.3095413189);(133.0289544,6.775488509);(135.008219,0.3959252501);(151.0395191,45.45720259)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(17.00273965,0.2052757032);(39.0234751,1.54720298);(41.00273965,2.101328222);(41.03912516,0.9746112176);(49.00782503,1.002906858);(57.03403978,0.2397849187);(59.01330434,1.758040948);(63.0234751,1.231640762);(65.00273965,0.8585101374);(65.03912516,2.751822075);(67.01838972,3.368688533);(68.99765427,0.3527515763);(81.03403978,1.628437045);(83.01330434,0.3511992186);(89.00273965,0.4233762767);(91.01838972,2.778002412);(92.99765427,1.518780336);(107.0133043,2.091302496);(107.0496898,30.12920135);(108.9925689,0.5079446878);(109.0289544,2.119195513);(116.9976543,0.5646849361);(125.023869,1.047320657);(133.0289544,30.82347771);(135.008219,1.579508422);(151.0395191,8.045005014)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(107.04914,100.0);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0);(135.04406,45.47);(135.04406,45.47);(135.04406,45.47);(135.04406,45.47);(135.04406,45.47);(135.04406,45.47);(135.04406,45.47);(135.04406,45.47);(135.04406,45.47);(153.05462,50.59);(153.05462,50.59);(153.05462,50.59);(153.05462,50.59);(153.05462,50.59);(153.05462,50.59);(153.05462,50.59)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(63.02293,7.44);(79.05423,14.05);(91.05423,7.33);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,35.27);(41.03858,17.2);(51.02293,31.52);(63.02293,29.63);(65.03858,67.42);(65.03858,67.42);(79.05423,98.45);(91.05423,89.47);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(107.05024,100.0);(107.05024,100.0);(107.05024,100.0);(107.05024,100.0);(107.05024,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(107.05024,100.0);(107.05024,100.0);(107.05024,100.0);(107.05024,100.0);(107.05024,100.0);(133.0295,17.52);(133.0295,17.52);(133.0295,17.52);(133.0295,17.52);(133.0295,17.52)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,100.0);(59.01385,9.67);(63.02402,24.72);(65.00329,40.84);(67.01894,28.58);(67.01894,28.58);(107.05024,68.46);(107.05024,68.46);(107.05024,68.46);(107.05024,68.46);(107.05024,68.46)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Quercetin	Acerola	Fruit, Tropical fruits	Publications	Show
(-)-Epicatechin	Almond	Nuts	Publications	Show
Procyanidin dimer A2	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
(-)-Epicatechin	Apple	Fruit, Pomes	Publications	Show
Procyanidin dimer B2	Apple	Fruit, Pomes	Publications	Show
Quercetin	Apple	Fruit, Pomes	Publications	Show
Caffeic acid	Apple	Fruit, Pomes	Publications	Show
(-)-Epicatechin	Apple cider	Beverages, Alcoholic	Publications	Show
Procyanidin dimer B2	Apple cider	Beverages, Alcoholic	Publications	Show
(-)-Epicatechin	Apple juice	Beverages, Non-alcoholic	Publications	Show
Procyanidin dimer B2	Apple juice	Beverages, Non-alcoholic	Publications	Show
Rutin	Apple juice	Beverages, Non-alcoholic	Publications	Show
Quercetin	Apple juice	Beverages, Non-alcoholic	Publications	Show
Caffeic acid	Apple juice	Beverages, Non-alcoholic	Publications	Show
(-)-Epicatechin	Apricot	Fruit, Drupes	Publications	Show
Procyanidin dimer B2	Apricot	Fruit, Drupes	Publications	Show
Rutin	Apricot	Fruit, Drupes	Publications	Show
Rutin	Asparagus	Vegetables, Other vegetables	Publications	Show
(-)-Epicatechin	Beer	Beverages, Alcoholic	Publications	Show
Caffeic acid	Beer	Beverages, Alcoholic	Publications	Show
(-)-Epicatechin	Black tea	Teas and herbal teas	Publications	Show
Procyanidin dimer B2	Black tea	Teas and herbal teas	Publications	Show
Rutin	Black tea	Teas and herbal teas	Publications	Show
Quercetin	Black tea	Teas and herbal teas	Publications	Show
(-)-Epicatechin	Blackberry	Fruit, Berries	Publications	Show
Procyanidin dimer B2	Blackberry	Fruit, Berries	Publications	Show
Rutin	Blackberry	Fruit, Berries	Publications	Show
Quercetin	Blackberry	Fruit, Berries	Publications	Show
Caffeic acid	Blackberry	Fruit, Berries	Publications	Show
Caffeic acid	Blueberry	Fruit, Berries	Publications	Show
(-)-Epicatechin	Broad bean	Pulses and beans	Publications	Show
Quercetin	Broccoli	Vegetables, Cabbages	Publications	Show
Caffeic acid	Broccoli	Vegetables, Cabbages	Publications	Show
Caffeic acid	Carrot	Vegetables, Root vegetables	Publications	Show
Rutin	Cherry tomato	Vegetables, Fruit vegetables	Publications	Show
Quercetin	Cherry tomato	Vegetables, Fruit vegetables	Publications	Show
(-)-Epicatechin	Chocolate	Cocoa and cocoa products	Publications	Show
(-)-Epicatechin	Cider	Beverages, Alcoholic	Publications	Show
Caffeic acid	Cider	Beverages, Alcoholic	Publications	Show
(-)-Epicatechin	Cocoa	Cocoa and cocoa products	Publications	Show
Procyanidin dimer B2	Cocoa	Cocoa and cocoa products	Publications	Show
(-)-Epicatechin	Cocoa bean	Cocoa and cocoa products	Publications	Show
Procyanidin dimer B2	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
(-)-Epicatechin	Common chokecherry	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Common walnut	Nuts	Publications	Show
Caffeic acid	Common wheat	Cereals and cereal products	Publications	Show
Caffeic acid	Eggplant	Vegetables, Fruit vegetables	Publications	Show
(-)-Epicatechin	European cranberry	Fruit, Berries	Publications	Show
Quercetin	European cranberry	Fruit, Berries	Publications	Show
Caffeic acid	European cranberry	Fruit, Berries	Publications	Show
(-)-Epicatechin	European plum	Fruit, Drupes	Publications	Show
Caffeic acid	European plum	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Grape	Fruit, Berries	Publications	Show
(-)-Epicatechin	Green tea	Teas and herbal teas		Show
Procyanidin dimer B2	Green tea	Teas and herbal teas	Publications	Show
Rutin	Green tea	Teas and herbal teas	Publications	Show
Quercetin	Green tea	Teas and herbal teas	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
Rutin	Olive, black	Fruit, Drupes	Publications	Show
Caffeic acid	Olive, black	Fruit, Drupes	Publications	Show
Caffeic acid	Olive, green	Fruit, Drupes	Publications	Show
Quercetin	Onion	Vegetables, Onion-family	Publications	Show
Quercetin	Orange juice	Beverages, Non-alcoholic	Publications	Show
Quercetin	Parsnip	Vegetables, Root vegetables	Publications	Show
(-)-Epicatechin	Peach	Fruit, Drupes	Publications	Show
Rutin	Peach	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Pear	Fruit, Pomes	Publications	Show
Caffeic acid	Pear	Fruit, Pomes	Publications	Show
(-)-Epicatechin	Pomegranate	Fruit, Tropical fruits	Publications	Show
Rutin	Rooibos tea	Beverages, Non-alcoholic	Publications	Show
Rutin	Star anise	Herbs and Spices	Publications	Show
(-)-Epicatechin	Strawberry	Fruit, Berries	Publications	Show
Caffeic acid	Strawberry	Fruit, Berries	Publications	Show
(-)-Epicatechin	Sweet cherry	Fruit, Drupes	Publications	Show
Rutin	Sweet cherry	Fruit, Drupes	Publications	Show
Caffeic acid	Sweet cherry	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Tea	Teas and herbal teas	Publications	Show
Quercetin	Tomato	Vegetables, Fruit vegetables	Publications	Show
Caffeic acid	Tomato	Vegetables, Fruit vegetables	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
(-)-Epicatechin	3'-Hydroxyphenylacetic acid	in vitro (human)	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available	C₈H₈O₃	152.047344118		Publications
Procyanidin dimer A2	3'-Hydroxyphenylacetic acid	in vitro (human)	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available	C₈H₈O₃	152.047344118		Publications
Procyanidin dimer B2	3'-Hydroxyphenylacetic acid	in vitro (human)	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available	C₈H₈O₃	152.047344118		Publications
Orange flavanones	3'-Hydroxyphenylacetic acid	human	plasma, urine	gut microbiota metabolite	3h-5h	20-50 nmol/L	1-5%	C₈H₈O₃	152.047344118	Detailed Intervention Studies	Publications
Rutin	3'-Hydroxyphenylacetic acid	human	urine	gut microbiota metabolite	Not Available	Not Available	5-10%	C₈H₈O₃	152.047344118		Publications
Quercetin	3'-Hydroxyphenylacetic acid	human	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available	C₈H₈O₃	152.047344118		Publications
Caffeic acid	3'-Hydroxyphenylacetic acid	human	Not Available	host metabolism	Not Available	Not Available	Not Available	C₈H₈O₃	152.047344118		Publications
Cocoa Flavan-3-ols	3'-Hydroxyphenylacetic acid	human	urine	gut microbiota metabolite	Not Available	Not Available	1-5%	C₈H₈O₃	152.047344118	Detailed Intervention Studies	Publications
Black tea Flavan-3-ols	3'-Hydroxyphenylacetic acid	human	urine	gut microbiota metabolite	Not Available	Not Available	<1%	C₈H₈O₃	152.047344118	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

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

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Showing entry for 3'-Hydroxyphenylacetic acid