PhytoHub: Showing entry for Gallic acid

Gallic acid

Identification

PhytoHub ID

PHUB000303

Name

Gallic acid

Systematic Name

3,4,5-trihydroxybenzoic acid

Synonyms

3,4,5-Trihydroxybenzoic acid

CAS Number

149-91-7

Average Mass

170.12

Monoisotopic Mass

170.021523293

Chemical Formula

C₇H₆O₅

IUPAC Name

3,4,5-trihydroxybenzoic acid

InChI Key

LNTHITQWFMADLM-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)

SMILES

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

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 4.94e+00 g/l
LogS (ALOGPS): -1.54
LogP (ALOGPS): 1.17
Hydrogen Acceptors: 5
Hydrogen Donors: 4
Rotatable Bond Count: 1
Polar Surface Area: 97.99
Refractivity: 39.256899999999995
Polarizability: 14.74978122358532
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -6.048647901640676
pKa (strongest acidic): 3.9415641190048674
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

Taxonomy as Food Phytochemical

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

Taxonomy as Metabolite

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

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Black tea Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Benzene and substituted derivatives
Super-class: Benzenoids
Sub-class: Benzoic acids and derivatives
Direct Parent Name: Gallic acids
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Polyols", "Pyrogallols and derivatives"]
External Descriptor Annotations: ["Gallotannins", "trihydroxybenzoic acid"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzenetriol", "Benzoic acid", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Gallic acid", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Polyol", "Pyrogallol derivative"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum	(85.0,0.009009009);(86.0,0.002002002);(87.0,0.009009009);(88.0,0.003003003);(89.0,0.014014014);(90.0,0.015015015);(91.0,0.0550550551);(92.0,0.008008008);(93.0,0.014014014);(94.0,0.002002002);(95.0,0.009009009);(96.0,0.017017017);(97.0,0.011011011);(98.0,0.002002002);(99.0,0.009009009);(100.0,0.001001001);(101.0,0.004004004);(102.0,0.005005005);(103.0,0.037037037);(104.0,0.011011011);(105.0,0.047047047);(106.0,0.005005005);(107.0,0.015015015);(108.0,0.005005005);(109.0,0.008008008);(110.0,0.002002002);(111.0,0.004004004);(112.0,0.002002002);(113.0,0.003003003);(114.0,0.001001001);(115.0,0.022022022);(116.0,0.004004004);(117.0,0.024024024);(118.0,0.008008008);(119.0,0.045045045);(120.0,0.007007007);(121.0,0.01001001);(122.0,0.002002002);(123.0,0.007007007);(124.0,0.003003003);(125.0,0.002002002);(126.0,0.002002002);(127.0,0.003003003);(128.0,0.002002002);(129.0,0.006006006);(130.0,0.001001001);(131.0,0.041041041);(132.0,0.007007007);(133.0,0.1791791792);(134.0,0.026026026);(135.0,0.0510510511);(136.0,0.008008008);(137.0,0.009009009);(138.0,0.001001001);(139.0,0.002002002);(140.0,0.001001001);(141.0,0.006006006);(142.0,0.001001001);(143.0,0.011011011);(144.0,0.002002002);(145.0,0.009009009);(146.0,0.002002002);(147.0,0.1441441441);(148.0,0.028028028);(149.0,0.037037037);(150.0,0.009009009);(151.0,0.012012012);(152.0,0.006006006);(153.0,0.004004004);(154.0,0.001001001);(155.0,0.004004004);(156.0,0.001001001);(157.0,0.009009009);(158.0,0.002002002);(159.0,0.004004004);(160.0,0.001001001);(161.0,0.009009009);(162.0,0.003003003);(163.0,0.015015015);(164.0,0.007007007);(165.0,0.009009009);(166.0,0.003003003);(167.0,0.014014014);(168.0,0.003003003);(169.0,0.004004004);(170.0,0.009009009);(171.0,0.003003003);(173.0,0.002002002);(174.0,0.001001001);(175.0,0.003003003);(176.0,0.002002002);(177.0,0.02002002);(178.0,0.012012012);(179.0,0.2322322322);(180.0,0.04004004);(181.0,0.029029029);(182.0,0.006006006);(183.0,0.004004004);(184.0,0.001001001);(185.0,0.001001001);(187.0,0.001001001);(189.0,0.006006006);(190.0,0.002002002);(191.0,0.03003003);(192.0,0.009009009);(193.0,0.049049049);(194.0,0.011011011);(195.0,0.019019019);(196.0,0.004004004);(197.0,0.003003003);(198.0,0.001001001);(199.0,0.001001001);(201.0,0.001001001);(203.0,0.002002002);(204.0,0.001001001);(205.0,0.005005005);(206.0,0.003003003);(207.0,0.047047047);(208.0,0.016016016);(209.0,0.03003003);(210.0,0.012012012);(211.0,0.009009009);(212.0,0.002002002);(213.0,0.001001001);(215.0,0.001001001);(217.0,0.002002002);(218.0,0.001001001);(219.0,0.003003003);(220.0,0.001001001);(221.0,0.008008008);(222.0,0.004004004);(223.0,0.017017017);(224.0,0.006006006);(225.0,0.006006006);(226.0,0.002002002);(227.0,0.001001001);(228.0,0.001001001);(229.0,0.001001001);(231.0,0.001001001);(233.0,0.002002002);(234.0,0.001001001);(235.0,0.005005005);(236.0,0.004004004);(237.0,0.023023023);(238.0,0.014014014);(239.0,0.009009009);(240.0,0.003003003);(241.0,0.003003003);(242.0,0.001001001);(247.0,0.001001001);(249.0,0.003003003);(250.0,0.002002002);(251.0,0.018018018);(252.0,0.009009009);(253.0,0.035035035);(254.0,0.023023023);(255.0,0.009009009);(256.0,0.003003003);(257.0,0.001001001);(263.0,0.001001001);(264.0,0.001001001);(265.0,0.006006006);(266.0,0.003003003);(267.0,0.012012012);(268.0,0.005005005);(269.0,0.003003003);(270.0,0.001001001);(271.0,0.001001001);(272.0,0.001001001);(273.0,0.001001001);(277.0,0.001001001);(279.0,0.008008008);(280.0,0.008008008);(281.0,1.0);(282.0,0.2352352352);(283.0,0.1011011011);(284.0,0.018018018);(285.0,0.004004004);(286.0,0.001001001);(293.0,0.001001001);(295.0,0.011011011);(296.0,0.003003003);(297.0,0.004004004);(298.0,0.001001001);(299.0,0.001001001);(309.0,0.002002002);(310.0,0.002002002);(311.0,0.0520520521);(312.0,0.02002002);(313.0,0.012012012);(314.0,0.003003003);(315.0,0.001001001);(325.0,0.003003003);(326.0,0.001001001);(327.0,0.002002002);(328.0,0.001001001);(337.0,0.001001001);(338.0,0.001001001);(339.0,0.003003003);(340.0,0.002002002);(341.0,0.002002002);(342.0,0.001001001);(343.0,0.001001001);(344.0,0.001001001);(345.0,0.001001001);(351.0,0.001001001);(352.0,0.001001001);(353.0,0.003003003);(354.0,0.004004004);(355.0,0.044044044);(356.0,0.02002002);(357.0,0.009009009);(358.0,0.003003003);(359.0,0.001001001);(360.0,0.001001001);(362.0,0.001001001);(363.0,0.001001001);(365.0,0.001001001);(366.0,0.001001001);(367.0,0.002002002);(368.0,0.002002002);(369.0,0.011011011);(370.0,0.014014014);(371.0,0.008008008);(372.0,0.004004004);(373.0,0.002002002);(374.0,0.001001001);(383.0,0.001001001);(384.0,0.001001001);(385.0,0.004004004);(386.0,0.003003003);(387.0,0.002002002);(388.0,0.001001001);(389.0,0.001001001);(398.0,0.002002002);(399.0,0.016016016);(400.0,0.015015015);(401.0,0.014014014);(402.0,0.006006006);(403.0,0.003003003);(404.0,0.001001001);(427.0,0.001001001);(428.0,0.001001001);(441.0,0.001001001);(442.0,0.005005005);(443.0,0.0670670671);(444.0,0.045045045);(445.0,0.023023023);(446.0,0.008008008);(447.0,0.003003003);(448.0,0.001001001);(449.0,0.001001001);(450.0,0.001001001);(451.0,0.002002002);(452.0,0.002002002);(453.0,0.002002002);(454.0,0.001001001);(455.0,0.001001001);(456.0,0.002002002);(457.0,0.016016016);(458.0,0.1771771772);(459.0,0.0860860861);(460.0,0.044044044);(461.0,0.014014014);(462.0,0.004004004);(463.0,0.001001001)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(77.0,0.02);(79.0,0.022);(91.0,0.022);(103.0,0.089);(105.0,0.024);(117.0,0.056);(118.0,0.009);(131.0,0.038);(133.0,0.103);(135.0,0.034);(145.0,0.017);(150.0,0.007);(167.0,0.008);(177.0,0.021);(179.0,0.141);(180.0,0.021);(181.0,0.017);(189.0,0.029);(190.0,0.019);(191.0,0.03);(193.0,0.035);(195.0,0.01);(203.0,0.01);(221.0,0.018);(223.0,0.015);(228.0,0.009);(232.0,0.02);(237.0,0.024);(238.0,0.013);(251.0,0.02);(253.0,0.037);(254.0,0.01);(267.0,0.012);(279.0,0.01);(281.0,1.0);(282.0,0.21);(283.0,0.101);(284.0,0.014);(295.0,0.017);(311.0,0.069);(312.0,0.02);(313.0,0.01);(325.0,0.01);(355.0,0.059);(369.0,0.027);(370.0,0.016);(371.0,0.009);(399.0,0.053);(400.0,0.022);(401.0,0.01);(443.0,0.185);(444.0,0.069);(445.0,0.038);(446.0,0.01);(458.0,0.509);(459.0,0.211);(460.0,0.109);(461.0,0.031);(462.0,0.008)
GC-MS	EI-B	positive	Not Available	View Spectrum	(17.0,1.4);(18.0,23.6);(27.0,1.4);(28.0,0.42);(39.0,2.8);(43.0,4.2);(44.0,10.4);(45.0,0.56);(50.0,2.1);(51.0,10.4);(52.0,6.2);(53.0,0.35);(55.0,5.6);(56.0,0.7);(57.0,13.9);(67.0,0.35);(68.0,4.9);(69.0,6.9);(71.0,5.6);(79.0,0.97);(80.0,6.9);(81.0,2.8);(83.0,4.9);(84.0,0.35);(85.0,4.9);(95.0,1.4);(96.0,4.9);(97.0,0.76);(98.0,0.7);(107.0,2.1);(108.0,4.2);(109.0,0.14);(110.0,4.2);(111.0,2.1);(113.0,0.7);(124.0,0.21);(125.0,13.2);(126.0,22.9);(127.0,2.8);(135.0,0.56);(137.0,3.5);(152.0,1.4);(153.0,55.6);(154.0,0.97);(155.0,0.7);(169.0,0.7);(170.0,99.99);(171.0,6.9)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,0.900901);(86.0,0.2002);(87.0,0.900901);(88.0,0.3003);(89.0,1.401401);(90.0,1.501502);(91.0,5.505506);(92.0,0.800801);(93.0,1.401401);(94.0,0.2002);(95.0,0.900901);(96.0,1.701702);(97.0,1.101101);(98.0,0.2002);(99.0,0.900901);(100.0,0.1001);(101.0,0.4004);(102.0,0.500501);(103.0,3.703704);(104.0,1.101101);(105.0,4.704705);(106.0,0.500501);(107.0,1.501502);(108.0,0.500501);(109.0,0.800801);(110.0,0.2002);(111.0,0.4004);(112.0,0.2002);(113.0,0.3003);(114.0,0.1001);(115.0,2.202202);(116.0,0.4004);(117.0,2.402402);(118.0,0.800801);(119.0,4.504505);(120.0,0.700701);(121.0,1.001001);(122.0,0.2002);(123.0,0.700701);(124.0,0.3003);(125.0,0.2002);(126.0,0.2002);(127.0,0.3003);(128.0,0.2002);(129.0,0.600601);(130.0,0.1001);(131.0,4.104104);(132.0,0.700701);(133.0,17.917918);(134.0,2.602603);(135.0,5.105105);(136.0,0.800801);(137.0,0.900901);(138.0,0.1001);(139.0,0.2002);(140.0,0.1001);(141.0,0.600601);(142.0,0.1001);(143.0,1.101101);(144.0,0.2002);(145.0,0.900901);(146.0,0.2002);(147.0,14.414414);(148.0,2.802803);(149.0,3.703704);(150.0,0.900901);(151.0,1.201201);(152.0,0.600601);(153.0,0.4004);(154.0,0.1001);(155.0,0.4004);(156.0,0.1001);(157.0,0.900901);(158.0,0.2002);(159.0,0.4004);(160.0,0.1001);(161.0,0.900901);(162.0,0.3003);(163.0,1.501502);(164.0,0.700701);(165.0,0.900901);(166.0,0.3003);(167.0,1.401401);(168.0,0.3003);(169.0,0.4004);(170.0,0.900901);(171.0,0.3003);(173.0,0.2002);(174.0,0.1001);(175.0,0.3003);(176.0,0.2002);(177.0,2.002002);(178.0,1.201201);(179.0,23.223223);(180.0,4.004004);(181.0,2.902903);(182.0,0.600601);(183.0,0.4004);(184.0,0.1001);(185.0,0.1001);(187.0,0.1001);(189.0,0.600601);(190.0,0.2002);(191.0,3.003003);(192.0,0.900901);(193.0,4.904905);(194.0,1.101101);(195.0,1.901902);(196.0,0.4004);(197.0,0.3003);(198.0,0.1001);(199.0,0.1001);(201.0,0.1001);(203.0,0.2002);(204.0,0.1001);(205.0,0.500501);(206.0,0.3003);(207.0,4.704705);(208.0,1.601602);(209.0,3.003003);(210.0,1.201201);(211.0,0.900901);(212.0,0.2002);(213.0,0.1001);(215.0,0.1001);(217.0,0.2002);(218.0,0.1001);(219.0,0.3003);(220.0,0.1001);(221.0,0.800801);(222.0,0.4004);(223.0,1.701702);(224.0,0.600601);(225.0,0.600601);(226.0,0.2002);(227.0,0.1001);(228.0,0.1001);(229.0,0.1001);(231.0,0.1001);(233.0,0.2002);(234.0,0.1001);(235.0,0.500501);(236.0,0.4004);(237.0,2.302302);(238.0,1.401401);(239.0,0.900901);(240.0,0.3003);(241.0,0.3003);(242.0,0.1001);(247.0,0.1001);(249.0,0.3003);(250.0,0.2002);(251.0,1.801802);(252.0,0.900901);(253.0,3.503504);(254.0,2.302302);(255.0,0.900901);(256.0,0.3003);(257.0,0.1001);(263.0,0.1001);(264.0,0.1001);(265.0,0.600601);(266.0,0.3003);(267.0,1.201201);(268.0,0.500501);(269.0,0.3003);(270.0,0.1001);(271.0,0.1001);(272.0,0.1001);(273.0,0.1001);(277.0,0.1001);(279.0,0.800801);(280.0,0.800801);(281.0,100.0);(282.0,23.523524);(283.0,10.11011);(284.0,1.801802);(285.0,0.4004);(286.0,0.1001);(293.0,0.1001);(295.0,1.101101);(296.0,0.3003);(297.0,0.4004);(298.0,0.1001);(299.0,0.1001);(309.0,0.2002);(310.0,0.2002);(311.0,5.205205);(312.0,2.002002);(313.0,1.201201);(314.0,0.3003);(315.0,0.1001);(325.0,0.3003);(326.0,0.1001);(327.0,0.2002);(328.0,0.1001);(337.0,0.1001);(338.0,0.1001);(339.0,0.3003);(340.0,0.2002);(341.0,0.2002);(342.0,0.1001);(343.0,0.1001);(344.0,0.1001);(345.0,0.1001);(351.0,0.1001);(352.0,0.1001);(353.0,0.3003);(354.0,0.4004);(355.0,4.404404);(356.0,2.002002);(357.0,0.900901);(358.0,0.3003);(359.0,0.1001);(360.0,0.1001);(362.0,0.1001);(363.0,0.1001);(365.0,0.1001);(366.0,0.1001);(367.0,0.2002);(368.0,0.2002);(369.0,1.101101);(370.0,1.401401);(371.0,0.800801);(372.0,0.4004);(373.0,0.2002);(374.0,0.1001);(383.0,0.1001);(384.0,0.1001);(385.0,0.4004);(386.0,0.3003);(387.0,0.2002);(388.0,0.1001);(389.0,0.1001);(398.0,0.2002);(399.0,1.601602);(400.0,1.501502);(401.0,1.401401);(402.0,0.600601);(403.0,0.3003);(404.0,0.1001);(427.0,0.1001);(428.0,0.1001);(441.0,0.1001);(442.0,0.500501);(443.0,6.706707);(444.0,4.504505);(445.0,2.302302);(446.0,0.800801);(447.0,0.3003);(448.0,0.1001);(449.0,0.1001);(450.0,0.1001);(451.0,0.2002);(452.0,0.2002);(453.0,0.2002);(454.0,0.1001);(455.0,0.1001);(456.0,0.2002);(457.0,1.601602);(458.0,17.717718);(459.0,8.608609);(460.0,4.404404);(461.0,1.401401);(462.0,0.4004);(463.0,0.1001)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(77.0,0.02);(79.0,0.022);(91.0,0.022);(103.0,0.089);(105.0,0.024);(117.0,0.056);(118.0,0.009);(131.0,0.038);(133.0,0.103);(135.0,0.034);(145.0,0.017);(150.0,0.007);(167.0,0.008);(177.0,0.021);(179.0,0.141);(180.0,0.021);(181.0,0.017);(189.0,0.029);(190.0,0.019);(191.0,0.03);(193.0,0.035);(195.0,0.01);(203.0,0.01);(221.0,0.018);(223.0,0.015);(228.0,0.009);(232.0,0.02);(237.0,0.024);(238.0,0.013);(251.0,0.02);(253.0,0.037);(254.0,0.01);(267.0,0.012);(279.0,0.01);(281.0,1.0);(282.0,0.21);(283.0,0.101);(284.0,0.014);(295.0,0.017);(311.0,0.069);(312.0,0.02);(313.0,0.01);(325.0,0.01);(355.0,0.059);(369.0,0.027);(370.0,0.016);(371.0,0.009);(399.0,0.053);(400.0,0.022);(401.0,0.01);(443.0,0.185);(444.0,0.069);(445.0,0.038);(446.0,0.01);(458.0,0.509);(459.0,0.211);(460.0,0.109);(461.0,0.031);(462.0,0.008)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,0.600601);(87.0,0.800801);(89.0,1.001001);(90.0,1.001001);(91.0,6.106106);(92.0,0.600601);(93.0,1.201201);(95.0,0.700701);(96.0,1.201201);(97.0,0.600601);(99.0,0.600601);(102.0,0.2002);(103.0,3.303303);(104.0,0.800801);(105.0,4.504505);(106.0,0.4004);(107.0,1.101101);(108.0,0.4004);(109.0,0.700701);(113.0,0.1001);(115.0,2.002002);(116.0,0.2002);(117.0,2.502503);(118.0,0.4004);(119.0,4.104104);(120.0,0.500501);(121.0,0.900901);(123.0,0.500501);(124.0,0.1001);(125.0,0.1001);(127.0,0.1001);(129.0,0.500501);(131.0,3.603604);(132.0,0.500501);(133.0,17.117117);(134.0,1.901902);(135.0,4.604605);(136.0,0.4004);(137.0,0.900901);(138.0,0.1001);(141.0,0.3003);(143.0,0.700701);(144.0,0.1001);(145.0,0.600601);(147.0,13.813814);(148.0,2.202202);(149.0,3.303303);(150.0,0.600601);(151.0,1.001001);(152.0,0.2002);(153.0,0.1001);(155.0,0.2002);(157.0,0.600601);(159.0,0.2002);(161.0,1.001001);(162.0,0.1001);(163.0,1.301301);(164.0,0.500501);(165.0,0.800801);(166.0,0.2002);(167.0,1.201201);(169.0,0.1001);(170.0,0.600601);(171.0,0.2002);(173.0,0.3003);(175.0,0.2002);(176.0,0.1001);(177.0,1.701702);(178.0,0.900901);(179.0,24.024024);(180.0,3.503504);(181.0,2.502503);(182.0,0.3003);(183.0,0.2002);(189.0,0.4004);(191.0,2.402402);(192.0,0.600601);(193.0,4.604605);(194.0,0.800801);(195.0,1.401401);(196.0,0.2002);(197.0,0.2002);(203.0,0.1001);(205.0,0.2002);(206.0,0.1001);(207.0,4.604605);(208.0,1.201201);(209.0,3.203203);(210.0,1.001001);(211.0,0.600601);(213.0,0.1001);(217.0,0.1001);(219.0,0.2002);(221.0,0.4004);(222.0,0.1001);(223.0,1.501502);(224.0,0.1001);(225.0,0.4004);(227.0,0.1001);(233.0,0.1001);(234.0,0.1001);(235.0,0.3003);(237.0,2.302302);(238.0,1.301301);(239.0,0.500501);(240.0,0.1001);(241.0,0.1001);(242.0,0.1001);(245.0,0.1001);(249.0,0.1001);(250.0,0.1001);(251.0,1.801802);(252.0,0.4004);(253.0,4.204204);(254.0,1.201201);(255.0,0.500501);(265.0,0.500501);(267.0,1.201201);(268.0,0.3003);(269.0,0.2002);(271.0,0.1001);(273.0,0.1001);(279.0,0.4004);(280.0,0.900901);(281.0,100.0);(282.0,23.723724);(283.0,9.70971);(284.0,1.401401);(285.0,0.1001);(288.0,0.1001);(295.0,0.900901);(296.0,0.2002);(297.0,0.2002);(302.0,0.1001);(304.0,0.1001);(309.0,0.1001);(311.0,5.205205);(312.0,1.801802);(313.0,1.001001);(325.0,0.1001);(327.0,0.1001);(333.0,0.1001);(339.0,0.1001);(347.0,0.1001);(353.0,0.1001);(354.0,0.1001);(355.0,4.004004);(356.0,1.501502);(357.0,0.700701);(360.0,0.1001);(362.0,0.2002);(368.0,0.1001);(369.0,1.101101);(370.0,1.001001);(371.0,0.4004);(385.0,0.1001);(394.0,0.1001);(398.0,0.4004);(399.0,2.202202);(400.0,1.501502);(401.0,0.600601);(402.0,0.4004);(427.0,0.1001);(440.0,0.1001);(442.0,1.101101);(443.0,7.407407);(444.0,4.504505);(445.0,2.302302);(446.0,0.700701);(447.0,0.2002);(448.0,0.1001);(450.0,0.2002);(451.0,0.1001);(452.0,0.1001);(453.0,0.1001);(454.0,0.1001);(457.0,2.702703);(458.0,16.216216);(459.0,9.209209);(460.0,4.504505);(461.0,1.501502);(462.0,0.3003);(476.0,0.1001);(491.0,0.1001)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.0433059);(39.02292522,1.030343878);(39.99436552,0.844011916);(41.00219012,0.896392885);(44.99710422,1.288135372);(67.98927962,1.063456779);(70.00492882,1.2838746);(71.01275342,1.707331418);(84.02057802,0.9258053251);(97.02840262,0.7713058902);(97.99984292,1.714942348);(99.00766752,1.529816811);(100.0154921,1.034353648);(101.0233167,1.080484793);(109.9998429,0.934420373);(124.0154921,7.341618656);(125.0233167,7.530849759);(126.0311413,11.12087167);(127.0345488,0.7694347117);(140.0104062,1.70292136);(141.0182308,1.314028969);(142.0260554,1.546168835);(152.0104062,12.90998586);(153.0137995,1.03870029);(153.0182308,11.31683683);(154.0216295,0.9122178866);(154.9974957,0.8631773434);(168.0053203,0.7803403044);(169.0131449,1.827623312);(170.0209695,20.23549472);(171.0243773,1.641747558)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,1.12549929);(72.03897522,0.9706825889);(73.04679982,13.90175348);(74.04796012,1.189520724);(87.02606472,0.7304830035);(89.04171392,1.830405402);(115.0573631,2.991508597);(201.0761518,0.7456947881);(257.1023643,1.97165567);(327.1262389,2.109741798);(340.1340635,0.6672269942);(341.1418881,2.058121381);(342.1435169,0.6694800567);(342.1497127,0.9500393564);(357.1368022,0.97320126);(368.1289776,1.143646908);(369.1368022,8.914922697);(370.1384913,3.003043281);(371.1160671,2.929355385);(371.1362092,1.434283311);(372.1176976,0.9541986341);(384.1238917,0.9480268192);(385.1317163,3.508823975);(386.1334082,1.183283124);(386.1395409,3.644331258);(387.1412348,1.22952707);(387.1473655,1.913129997);(442.1477663,0.9713829433);(443.1555909,7.70448286);(444.1571219,3.167720783);(445.1550282,1.717470338)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(39.99436552,0.6744621094);(44.99710422,1.029367576);(67.98927962,1.091201091);(70.00492882,1.076089133);(71.01275342,1.033772235);(72.02057802,0.665275857);(84.02057802,0.7398244038);(95.98419372,0.6371393178);(97.99984292,0.9362247415);(99.00766752,0.8771492238);(100.0154921,0.6674168619);(109.9998429,0.7467088129);(123.9791078,0.6103004031);(124.0154921,6.715539236);(125.0233167,8.070398885);(125.994757,0.7962759634);(126.0311413,8.63400031);(127.0345488,0.5973721966);(140.0104062,1.360829049);(141.0182308,1.049116614);(142.0260554,1.235565842);(149.994757,0.6150871665);(151.0025816,1.292387971);(152.0104062,9.125749946);(153.0137995,0.7342315647);(153.0182308,5.047031508);(154.9974957,0.5928478398);(168.0053203,2.871787118);(169.0131449,2.922915611);(170.0209695,16.05254543);(171.0243773,1.302376227)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(39.99436552,0.6744621094);(44.99710422,1.029367576);(67.98927962,1.091201091);(70.00492882,1.076089133);(71.01275342,1.033772235);(72.02057802,0.665275857);(84.02057802,0.7398244038);(95.98419372,0.6371393178);(97.99984292,0.9362247415);(99.00766752,0.8771492238);(100.0154921,0.6674168619);(109.9998429,0.7467088129);(123.9791078,0.6103004031);(124.0154921,6.715539236);(125.0233167,8.070398885);(125.994757,0.7962759634);(126.0311413,8.63400031);(127.0345488,0.5973721966);(140.0104062,1.360829049);(141.0182308,1.049116614);(142.0260554,1.235565842);(149.994757,0.6150871665);(151.0025816,1.292387971);(152.0104062,9.125749946);(153.0137995,0.7342315647);(153.0182308,5.047031508);(154.9974957,0.5928478398);(168.0053203,2.871787118);(169.0131449,2.922915611);(170.0209695,16.05254543);(171.0243773,1.302376227)
LC-MS/MS	Quattro_QQQ	Positive	low	View Spectrum	(81.0,4.793);(107.0,6.918);(109.0,32.875);(125.0,11.56);(127.0,77.802);(153.0,100.0);(171.0,54.269)
LC-MS/MS	Quattro_QQQ	Positive	med	View Spectrum	(51.0,6.078);(53.0,22.776);(55.0,12.822);(69.0,11.165);(79.0,30.434);(81.0,100.0);(97.0,10.12);(107.0,65.614);(109.0,31.844);(125.0,22.922);(153.0,11.0)
LC-MS/MS	Quattro_QQQ	Positive	high	View Spectrum	(41.0,11.012);(45.0,8.207);(51.0,70.878);(52.0,11.147);(53.0,82.024);(55.0,42.849);(69.0,13.813);(79.0,52.408);(80.0,13.631);(81.0,100.0);(97.0,9.677);(107.0,14.984);(109.0,9.511)
LC-MS/MS	EI-B (HITACHI M-52)	Positive	Not Available	View Spectrum	(17.0,0.014014014);(18.0,0.2362362362);(27.0,0.014014014);(28.0,0.004004004);(39.0,0.028028028);(43.0,0.042042042);(44.0,0.1041041041);(45.0,0.006006006);(50.0,0.021021021);(51.0,0.1041041041);(52.0,0.0620620621);(53.0,0.004004004);(55.0,0.0560560561);(56.0,0.007007007);(57.0,0.1391391391);(67.0,0.004004004);(68.0,0.049049049);(69.0,0.0690690691);(71.0,0.0560560561);(79.0,0.01001001);(80.0,0.0690690691);(81.0,0.028028028);(83.0,0.049049049);(84.0,0.004004004);(85.0,0.049049049);(95.0,0.014014014);(96.0,0.049049049);(97.0,0.008008008);(98.0,0.007007007);(107.0,0.021021021);(108.0,0.042042042);(109.0,0.001001001);(110.0,0.042042042);(111.0,0.021021021);(113.0,0.007007007);(124.0,0.002002002);(125.0,0.1321321321);(126.0,0.2292292292);(127.0,0.028028028);(135.0,0.006006006);(137.0,0.035035035);(152.0,0.014014014);(153.0,0.5565565566);(154.0,0.01001001);(155.0,0.007007007);(169.0,0.007007007);(170.0,1.0);(171.0,0.0690690691)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(97.1,0.001001001);(100.8,0.001001001);(123.5,0.001001001);(125.0,0.032032032);(127.1,0.001001001);(136.9,0.001001001);(141.3,0.001001001);(150.6,0.001001001);(167.1,0.001001001);(168.6,0.0700700701);(169.1,1.0)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(52.9,0.002002002);(59.3,0.001001001);(62.8,0.001001001);(68.9,0.005005005);(79.3,0.014014014);(81.2,0.023023023);(83.4,0.001001001);(87.0,0.001001001);(95.0,0.002002002);(97.3,0.023023023);(107.0,0.013013013);(109.3,0.001001001);(112.4,0.001001001);(122.8,0.001001001);(123.6,0.003003003);(125.0,1.0);(126.5,0.001001001);(138.8,0.001001001);(141.3,0.001001001);(151.4,0.001001001);(167.5,0.001001001);(169.1,0.3103103103)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(41.2,0.012012012);(44.9,0.002002002);(51.0,0.023023023);(53.2,0.025025025);(55.0,0.006006006);(56.8,0.002002002);(58.8,0.001001001);(63.0,0.007007007);(66.9,0.007007007);(68.9,0.1051051051);(79.1,0.3123123123);(81.1,0.1291291291);(83.2,0.018018018);(86.6,0.001001001);(95.2,0.009009009);(96.9,0.1301301301);(107.1,0.0870870871);(107.7,0.011011011);(111.8,0.001001001);(123.0,0.006006006);(124.0,0.1191191191);(125.0,1.0);(169.3,0.014014014)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(41.1,0.0670670671);(42.9,0.021021021);(44.9,0.015015015);(51.1,0.3143143143);(53.2,0.0720720721);(54.8,0.01001001);(63.1,0.016016016);(67.1,0.1211211211);(69.2,0.3143143143);(79.3,1.0);(80.1,0.034034034);(81.0,0.0850850851);(83.4,0.026026026);(94.7,0.0590590591);(97.2,0.1201201201);(107.2,0.0540540541);(108.0,0.0610610611);(123.2,0.1101101101);(124.0,0.3833833834);(125.1,0.3393393393)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(41.2,0.2962962963);(51.3,0.8548548549);(55.3,0.0670670671);(57.5,0.033033033);(67.0,0.6366366366);(68.8,0.2622622623);(79.0,1.0);(81.3,0.039039039);(95.2,0.4134134134);(97.1,0.039039039);(107.7,0.028028028);(123.1,0.2292292292);(124.2,0.3293293293)
LC-MS/MS	DI-ESI-qTof	Positive	Not Available	View Spectrum	(125.021797,2601.0);(126.026176,143.0);(127.037621,786.0);(135.006775,598.0);(143.031845,325.0);(153.017792,5492.0);(154.024673,273.0);(171.027985,631.0)
LC-MS/MS	DI-ESI-qTof	Negative	Not Available	View Spectrum	(124.022507,632.0);(125.030312,19519.0);(126.033684,303.0);(169.021835,3730.0)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(97.1,0.058258);(100.8,0.023303);(123.5,0.023303);(125.0,3.180891);(127.1,0.075736);(136.9,0.046606);(141.3,0.040781);(150.6,0.023303);(167.1,0.017477);(168.6,6.967667);(169.1,100.0)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(52.9,0.179856);(59.3,0.044964);(62.8,0.11241);(68.9,0.460881);(79.3,1.405126);(81.2,2.338129);(83.4,0.146133);(87.0,0.146133);(95.0,0.191097);(97.3,2.293165);(107.0,1.303957);(109.3,0.067446);(112.4,0.067446);(122.8,0.11241);(123.6,0.33723);(125.0,100.0);(126.5,0.078687);(138.8,0.033723);(141.3,0.146133);(151.4,0.067446);(167.5,0.056205);(169.1,31.013939)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(41.2,1.160261);(44.9,0.181291);(51.0,2.284264);(53.2,2.465555);(55.0,0.616389);(56.8,0.181291);(58.8,0.145033);(63.0,0.652647);(66.9,0.688905);(68.9,10.514866);(79.1,31.254532);(81.1,12.871646);(83.2,1.812908);(86.6,0.145033);(95.2,0.870196);(96.9,12.980421);(107.1,8.738216);(107.7,1.124003);(111.8,0.145033);(123.0,0.616389);(124.0,11.928934);(125.0,100.0);(169.3,1.414068)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(41.1,6.721311);(42.9,2.131148);(44.9,1.47541);(51.1,31.47541);(53.2,7.213115);(54.8,0.983607);(63.1,1.639344);(67.1,12.131148);(69.2,31.47541);(79.3,100.0);(80.1,3.442623);(81.0,8.52459);(83.4,2.622951);(94.7,5.901639);(97.2,11.967213);(107.2,5.409836);(108.0,6.065574);(123.2,10.983607);(124.0,38.360656);(125.1,33.934426)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(41.2,29.608939);(51.3,85.47486);(55.3,6.703911);(57.5,3.351955);(67.0,63.687151);(68.8,26.256983);(79.0,100.0);(81.3,3.910615);(95.2,41.340782);(97.1,3.910615);(107.7,2.793296);(123.1,22.905028);(124.2,32.960894)
LC-MS/MS	Linear Ion Trap	negative	Not Available	View Spectrum	(124.939968,100.0)
LC-MS/MS	Linear Ion Trap	negative	Not Available	View Spectrum	(124.936454,100.0)
LC-MS/MS	Not Available	positive	Not Available	View Spectrum	(97.021561,11.414791);(107.011215,40.032154);(109.025368,16.07717);(125.021729,23.633441);(127.037971,27.170418);(153.0159,90.514469);(171.026199,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(123.01162,2.0);(124.01428,1.6);(125.0236,59.8);(126.02489,5.4);(169.01321,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(81.03362,3.4);(97.02914,2.1);(107.01346,1.6);(125.02283,100.0);(126.02262,3.8);(127.02937,1.6);(169.01292,67.1)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(53.04162,2.7);(69.03394,1.5);(79.01859,5.5);(81.03503,5.2);(97.03062,2.2);(125.02458,100.0);(126.02616,1.1);(169.01478,67.4)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00317,4.57);(43.01798,1.81);(44.99916,1.93);(51.02367,13.48);(53.03923,10.66);(67.01789,1.29);(69.0355,9.82);(79.01871,23.39);(81.0338,12.84);(95.01074,1.64);(97.02825,15.01);(107.01373,13.92);(108.02225,2.28);(123.00525,1.64);(124.01755,22.67);(125.02772,100.0);(169.01697,13.77)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(53.04132,4.7);(55.01925,1.8);(69.03582,3.6);(79.02082,2.0);(81.03671,27.3);(97.03158,1.6);(107.01563,44.7);(109.03195,100.0);(122.95972,1.2);(125.0267,41.6);(127.04226,79.1);(135.01243,11.1);(151.92768,1.4);(153.02237,97.9);(171.03202,27.5)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(109.0703,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.02482,4.0);(41.04087,6.0);(43.01871,3.7);(44.99847,2.8);(50.01758,3.5);(51.02526,73.9);(52.03409,4.2);(53.04109,98.3);(55.0205,33.7);(56.96829,1.6);(61.01297,1.1);(62.98482,1.7);(66.01432,1.1);(69.0356,11.3);(79.02089,54.5);(80.02734,2.1);(81.03653,100.0);(97.03186,7.9);(107.01604,6.5);(109.03048,1.3)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(89.93696,29.0);(97.0261,32.3);(107.00939,100.0);(109.018,29.0);(159.96466,30.6)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(89.94436,2.1);(96.96155,3.3);(109.02745,9.1);(110.02811,2.1);(112.96018,4.1);(125.0229,8.6);(127.03893,63.1);(128.048,4.1);(128.95235,1.7);(129.95831,4.8);(130.96906,11.3);(135.01016,3.5);(141.03922,1.7);(153.01645,100.0);(154.02209,6.2);(155.01956,2.6);(163.98053,2.1);(171.02849,65.3)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(51.02475,4.8);(53.04114,24.4);(53.94037,1.7);(55.02042,9.5);(69.03606,12.8);(79.02087,19.7);(81.03658,100.0);(97.0318,8.8);(107.01614,92.2);(108.02052,2.2);(109.0319,48.1);(119.01231,1.4);(120.95763,1.9);(125.0271,27.8);(126.03385,1.4);(127.04403,4.2);(135.01153,4.4);(153.02093,16.3)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(72.99293,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(69.95139,36.1);(81.02764,22.9);(82.03647,31.3);(97.02686,22.9);(107.01311,100.0);(109.02099,25.3);(125.0184,37.3)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(109.02854,18.7);(113.96221,3.9);(125.02243,10.9);(127.04118,56.0);(128.03839,5.6);(129.04745,3.4);(130.9659,23.2);(134.99728,6.5);(153.01831,100.0);(171.02806,75.1)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(79.01868,40.0);(85.02628,31.7);(97.02697,31.7);(124.0144,31.7);(125.02055,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(91.00171,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(110.02446,100.0);(157.02946,46.2)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(55.0184,6.3);(79.0161,7.4);(81.03223,5.5);(107.0114,20.6);(109.02665,43.4);(112.95036,5.2);(125.01435,6.6);(127.0355,73.4);(128.04681,5.2);(128.94736,4.9);(130.96747,16.8);(153.01572,100.0);(154.01404,10.7);(171.02663,40.9)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(97.02463,1.7);(122.6544,1.6);(124.01929,1.5);(125.0234,100.0);(127.0326,2.8);(169.01422,51.4)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.03946,23.5);(43.01829,38.1);(51.02304,50.4);(53.03767,17.2);(55.01915,10.8);(56.99796,24.7);(67.019,100.0);(69.03417,37.4);(79.01903,76.5);(81.03601,5.0);(95.01374,18.9);(123.00549,35.3);(124.01913,29.8)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(125.02242,67.6);(126.02579,4.8);(169.01256,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(79.01623,20.9);(124.02013,53.5);(125.02309,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(89.93874,7.8);(107.01508,26.4);(109.02631,54.2);(112.95904,10.2);(119.80609,6.8);(125.00948,8.1);(127.03726,46.8);(130.96754,7.5);(131.93793,5.8);(135.00708,6.1);(153.01654,100.0);(155.06917,6.8);(171.02614,42.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(69.03072,46.2);(80.01738,38.5);(109.03036,100.0);(127.04321,40.4)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(81.03184,1.9);(125.02283,68.2);(126.02819,4.3);(169.01216,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(67.01739,1.5);(69.03193,1.3);(79.01694,4.7);(81.0301,6.8);(95.01212,1.4);(123.00802,4.9);(124.01586,1.5);(125.02258,100.0);(126.02565,4.6);(127.02791,1.5);(169.01219,51.4)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(36.83567,1.5);(41.03909,7.8);(51.02479,8.4);(53.03934,9.8);(69.03501,15.3);(79.0189,16.2);(80.0271,1.9);(81.03565,11.8);(88.68238,2.0);(96.0225,1.4);(97.02979,8.6);(107.015,7.9);(124.01677,3.9);(125.02474,100.0);(169.01086,1.1)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(79.01743,100.0);(107.0097,23.8);(125.0202,28.6)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(81.02969,6.2);(89.94292,6.6);(96.95594,8.3);(107.0138,28.5);(109.02746,49.7);(122.60015,6.9);(125.02627,34.4);(127.03843,100.0);(128.04857,5.9);(128.95311,5.9);(130.96681,14.2);(153.01764,71.2);(171.03151,56.2)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(81.03384,3.8);(89.93566,2.0);(109.03139,9.0);(112.95601,2.3);(125.02492,8.4);(127.03902,100.0);(128.95062,14.3);(130.96965,11.4);(131.96852,6.7);(134.9991,2.8);(151.15579,1.9);(153.01993,78.9);(154.02296,16.6);(171.02737,75.6)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(141.01653,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(81.03184,1.9);(123.00577,1.0);(125.02283,68.17);(126.02819,4.3);(169.01216,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(109.02854,18.72);(113.96221,3.9);(125.02243,10.91);(127.04118,55.96);(128.03839,5.61);(129.04745,3.4);(130.9659,23.22);(134.99728,6.51);(153.01831,100.0);(171.02806,75.08)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(41.03912516,0.0000644118);(43.01838972,0.0043981776);(56.99765427,0.0252525211);(59.01330434,0.0134656083);(67.01838972,0.0050062806);(69.03403978,0.0022712174);(71.01330434,0.0032899482);(73.0289544,0.0010650306);(80.99765427,0.0023081046);(83.01330434,0.0265379577);(92.99765427,0.0470959176);(95.01330434,0.2575822071);(97.0289544,0.0360169486);(99.00821896,0.0065033802);(101.023869,0.0098709474);(109.0289544,0.0420072041);(111.008219,0.0437551569);(113.023869,0.024793277);(115.0395191,0.0040801405);(123.008219,0.1117082358);(125.023869,19.6979818);(127.0031336,0.1849083887);(127.0395191,2.787250154);(129.0187836,0.0455632009);(139.0031336,0.4202290615);(141.0187836,0.4978300009);(153.0187836,19.70208201);(154.9980482,0.1327477132);(171.0293483,55.864335)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(41.03912516,0.007645136);(43.01838972,0.322393892);(56.99765427,0.8753582638);(59.01330434,0.4537090685);(67.01838972,0.5453790058);(69.03403978,0.1621975425);(71.01330434,0.0706582559);(73.0289544,0.0204057682);(80.99765427,0.0669072937);(83.01330434,0.1530992012);(92.99765427,0.2712750721);(95.01330434,0.9615250272);(97.0289544,0.8287066111);(99.00821896,0.106619237);(101.023869,0.0189053364);(109.0289544,0.2904087472);(111.008219,0.1559143008);(113.023869,0.4598546896);(115.0395191,0.2911327359);(123.008219,0.3144419309);(125.023869,38.36792761);(127.0031336,0.1246783338);(127.0395191,6.104218551);(129.0187836,0.0583817339);(139.0031336,0.2804201737);(141.0187836,0.7350378555);(153.0187836,27.62472371);(154.9980482,0.260535722);(171.0293483,20.06753919)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03912516,0.2956909558);(43.01838972,0.4945835098);(56.99765427,0.3842092252);(59.01330434,0.1679588903);(67.01838972,11.02832199);(69.03403978,8.617603738);(71.01330434,1.062277027);(73.0289544,0.0861758978);(80.99765427,0.6484438211);(83.01330434,4.431908106);(92.99765427,3.275425905);(95.01330434,13.0331105);(97.0289544,6.825101468);(99.00821896,0.3568433172);(101.023869,0.3073956333);(109.0289544,4.028152867);(111.008219,1.904569073);(113.023869,0.673547733);(115.0395191,0.1892491967);(123.008219,2.025372564);(125.023869,25.31208536);(127.0031336,0.722867007);(127.0395191,4.128296664);(129.0187836,0.1697922764);(139.0031336,0.3457494077);(141.0187836,0.332565792);(153.0187836,7.908623731);(154.9980482,0.1377642956);(171.0293483,1.106314038)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(39.0234751,0.0046796655);(41.00273965,0.0543870457);(43.01838972,0.0167637968);(44.99765427,0.1342366546);(53.00273965,0.0426231633);(56.99765427,0.0037357247);(65.00273965,0.078912415);(67.01838972,0.0884423805);(68.99765427,0.0129596195);(69.03403978,0.0019844111);(71.01330434,0.0846224226);(80.99765427,0.0724299938);(83.01330434,0.0485283594);(92.99765427,0.0191080511);(95.01330434,0.0547925987);(96.99256889,0.4018862484);(99.00821896,0.0251384579);(107.0133043,0.3435523876);(108.9925689,0.0146681233);(111.008219,0.3155268442);(113.023869,0.0403771592);(120.9925689,0.0014563817);(123.008219,0.6256874047);(124.9874835,0.0326672574);(125.023869,27.25766099);(127.0031336,0.0879183464);(136.9874835,0.0423227534);(139.0031336,0.312850858);(151.0031336,1.844704499);(152.9823981,0.1075190636);(169.0136983,67.82785692)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(39.0234751,0.1987933205);(41.00273965,0.2928324566);(43.01838972,0.030466489);(44.99765427,0.3853393815);(53.00273965,0.1486072588);(56.99765427,0.0243972505);(65.00273965,0.3239484954);(67.01838972,0.9229883304);(68.99765427,0.6243140061);(69.03403978,0.1534151729);(71.01330434,0.5199359645);(80.99765427,0.5667514924);(83.01330434,1.851976179);(92.99765427,0.1631273497);(95.01330434,0.8140412259);(96.99256889,0.5706094006);(99.00821896,0.1608023564);(107.0133043,1.16800108);(108.9925689,0.2162536234);(111.008219,1.130270673);(113.023869,0.1334122287);(120.9925689,0.0053375392);(123.008219,2.637352125);(124.9874835,0.3960180942);(125.023869,49.17605914);(127.0031336,0.4917098258);(136.9874835,0.2510913552);(139.0031336,0.2146372392);(151.0031336,2.266036277);(152.9823981,0.7173170689);(169.0136983,33.4441576)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(39.0234751,1.607142409);(41.00273965,2.146514801);(43.01838972,0.3528674954);(44.99765427,6.353372884);(53.00273965,4.493215773);(56.99765427,1.967022756);(65.00273965,4.162138282);(67.01838972,6.462673077);(68.99765427,3.33278277);(69.03403978,0.8140620487);(71.01330434,1.528798239);(80.99765427,2.815578809);(83.01330434,2.499838726);(92.99765427,2.472452758);(95.01330434,4.340342151);(96.99256889,2.683149231);(99.00821896,0.9493307907);(107.0133043,6.631020813);(108.9925689,0.6295701813);(111.008219,2.233760874);(113.023869,0.3650334317);(120.9925689,0.5589940216);(123.008219,4.074776241);(124.9874835,0.8523885633);(125.023869,21.77891517);(127.0031336,0.7709534653);(136.9874835,1.391552341);(139.0031336,0.9658918407);(151.0031336,6.369219538);(152.9823981,0.0360680514);(169.0136983,4.360572468)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(109.02841,41.53);(125.02332,22.03);(125.02332,22.03);(125.02332,22.03);(125.02332,22.03);(125.02332,22.03);(125.02332,22.03);(125.02332,22.03);(127.03897,27.02);(127.03897,27.02);(127.03897,27.02);(127.03897,27.02);(153.01824,52.5);(153.01824,52.5);(153.01824,52.5);(153.01824,52.5);(153.01824,52.5);(153.01824,52.5);(153.01824,52.5);(153.01824,52.5);(171.0288,100.0);(171.0288,100.0);(171.0288,100.0);(171.0288,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(44.99711,74.47);(85.02841,16.87);(85.02841,16.87);(97.02841,39.26);(97.02841,39.26);(97.02841,39.26);(97.02841,39.26);(109.02841,41.27);(125.02332,39.44);(125.02332,39.44);(125.02332,39.44);(125.02332,39.44);(125.02332,39.44);(125.02332,39.44);(125.02332,39.44);(127.03897,22.62);(127.03897,22.62);(127.03897,22.62);(127.03897,22.62);(135.00767,25.81);(153.01824,83.24);(153.01824,83.24);(153.01824,83.24);(153.01824,83.24);(153.01824,83.24);(153.01824,83.24);(153.01824,83.24);(153.01824,83.24);(171.0288,100.0);(171.0288,100.0);(171.0288,100.0);(171.0288,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,60.94);(41.03858,40.96);(44.99711,100.0);(53.00219,35.97);(55.01784,69.61);(67.01784,97.12);(69.03349,37.34);(69.03349,37.34);(80.99711,19.3);(80.99711,19.3);(83.01276,30.59);(83.01276,30.59);(83.01276,30.59);(85.02841,17.11);(85.02841,17.11);(95.01276,45.17);(95.01276,45.17);(95.01276,45.17);(95.01276,45.17);(97.02841,50.6);(97.02841,50.6);(97.02841,50.6);(97.02841,50.6);(99.00767,16.13);(99.00767,16.13);(109.02841,21.46);(125.02332,49.5);(125.02332,49.5);(125.02332,49.5);(125.02332,49.5);(125.02332,49.5);(125.02332,49.5);(125.02332,49.5);(153.01824,31.48);(153.01824,31.48);(153.01824,31.48);(153.01824,31.48);(153.01824,31.48);(153.01824,31.48);(153.01824,31.48);(153.01824,31.48)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(125.02442,100.0);(125.02442,100.0);(125.02442,100.0);(125.02442,100.0);(151.00368,25.19);(151.00368,25.19);(151.00368,25.19);(151.00368,25.19);(151.00368,25.19);(169.01425,88.35);(169.01425,88.35);(169.01425,88.35);(169.01425,88.35)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(41.00329,11.26);(65.00329,10.62);(95.01385,8.07);(95.01385,8.07);(95.01385,8.07);(97.0295,17.4);(97.0295,17.4);(107.01385,17.48);(123.00877,10.28);(123.00877,10.28);(123.00877,10.28);(123.00877,10.28);(123.00877,10.28);(123.00877,10.28);(125.02442,100.0);(125.02442,100.0);(125.02442,100.0);(125.02442,100.0);(151.00368,16.63);(151.00368,16.63);(151.00368,16.63);(151.00368,16.63);(151.00368,16.63);(169.01425,34.76);(169.01425,34.76);(169.01425,34.76);(169.01425,34.76)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,100.0);(44.9982,75.99);(53.00329,62.09);(65.00329,30.78);(67.01894,56.98);(68.9982,24.37);(71.01385,21.54);(71.01385,21.54);(95.01385,18.63);(95.01385,18.63);(95.01385,18.63);(97.0295,39.93);(97.0295,39.93);(107.01385,38.83);(123.00877,19.02);(123.00877,19.02);(123.00877,19.02);(123.00877,19.02);(123.00877,19.02);(123.00877,19.02);(125.02442,43.84);(125.02442,43.84);(125.02442,43.84);(125.02442,43.84)

Food Sources

Name	Group
Apple	Fruit, Pomes	Publications	Show
Apple juice	Beverages, Non-alcoholic	Publications	Show
Black tea	Teas and herbal teas	Publications	Show
Blackberry	Fruit, Berries	Publications	Show
Chestnut	Nuts	Publications	Show
Green tea	Teas and herbal teas	Publications	Show
Pomegranate juice	Beverages, Non-alcoholic	Publications	Show
Whisky	Beverages, Alcoholic	Publications	Show

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

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
	Black tea Flavan-3-ols		Gallic acid	human	urine	gut microbiota metabolite	Not Available	Not Available	<1%	C₇H₆O₅	170.021523293	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

Back

Showing entry for Gallic acid