PhytoHub: Showing entry for 2-hydroxy-3-(4'-hydroxyphenyl)propanoic acid

2-hydroxy-3-(4'-hydroxyphenyl)propanoic acid

Identification

PhytoHub ID

PHUB001983

Name

2-hydroxy-3-(4'-hydroxyphenyl)propanoic acid

Systematic Name

(R/S)-2-hydroxy-3-(4'-hydroxyphenyl)propanoic acid

Synonyms

2-hydroxy-3-(4-hydroxyphenyl)propanoic acid
2-hydroxy-3-(4-hydroxyphenyl)propionic acid
3-(4-hydroxyphenyl)-2-hydroxypropanoic acid
3-(4-hydroxyphenyl)lactic acid
3-(4'-hydroxyphenyl)-2-hydroxypropanoic acid
3-(4'-hydroxyphenyl)-2-hydroxypropionic acid
3-(4'-hydroxyphenyl)lactic acid

CAS Number

306-23-0

Average Mass

182.175

Monoisotopic Mass

182.057908802

Chemical Formula

C₉H₁₀O₄

IUPAC Name

2-hydroxy-3-(4-hydroxyphenyl)propanoic acid

InChI Key

JVGVDSSUAVXRDY-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)

SMILES

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

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 4.79e+00 g/l
LogS (ALOGPS): -1.58
LogP (ALOGPS): 0.87
Hydrogen Acceptors: 4
Hydrogen Donors: 3
Rotatable Bond Count: 3
Polar Surface Area: 77.76
Refractivity: 45.4397
Polarizability: 17.527756442189705
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -3.8298154633716117
pKa (strongest acidic): 3.5839647995095922
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Metabolite

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

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Phenylpropanoic acids
Super-class: Phenylpropanoids and polyketides
Sub-class: Not Available
Direct Parent Name: Phenylpropanoic acids
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "Alpha hydroxy acids and derivatives", "Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Secondary alcohols"]
External Descriptor Annotations: ["2-hydroxy carboxylic acid", "phenols"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "3-phenylpropanoic-acid", "Alcohol", "Alpha-hydroxy acid", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Hydroxy acid", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Secondary alcohol"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.005);(71.0,0.007);(72.0,0.02);(76.0,0.012);(77.0,0.023);(78.0,0.011);(79.0,0.006);(80.0,0.001);(81.0,0.002);(82.0,0.023);(83.0,0.005);(84.0,0.002);(85.0,0.006);(86.0,0.001);(87.0,0.007);(88.0,0.004);(89.0,0.022);(90.0,0.014);(91.0,0.047);(92.0,0.005);(93.0,0.003);(94.0,0.001);(95.0,0.005);(96.0,0.001);(97.0,0.002);(98.0,0.0);(99.0,0.003);(100.0,0.001);(101.0,0.008);(102.0,0.016);(103.0,0.028);(104.0,0.01);(105.0,0.021);(106.0,0.003);(107.0,0.006);(108.0,0.001);(109.0,0.003);(110.0,0.001);(111.0,0.001);(112.0,0.0);(113.0,0.002);(114.0,0.001);(115.0,0.021);(116.0,0.006);(117.0,0.021);(118.0,0.005);(119.0,0.108);(120.0,0.011);(121.0,0.009);(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);(129.0,0.004);(130.0,0.007);(131.0,0.039);(132.0,0.007);(133.0,0.07);(134.0,0.011);(135.0,0.027);(136.0,0.004);(137.0,0.004);(138.0,0.001);(139.0,0.005);(140.0,0.001);(141.0,0.001);(142.0,0.002);(143.0,0.003);(144.0,0.001);(145.0,0.009);(146.0,0.003);(150.0,0.013);(151.0,0.014);(152.0,0.002);(153.0,0.001);(154.0,0.0);(155.0,0.0);(156.0,0.0);(157.0,0.001);(158.0,0.0);(159.0,0.003);(160.0,0.001);(161.0,0.012);(162.0,0.003);(163.0,0.031);(164.0,0.01);(165.0,0.005);(166.0,0.002);(167.0,0.001);(168.0,0.0);(169.0,0.0);(170.0,0.0);(171.0,0.0);(172.0,0.0);(173.0,0.001);(174.0,0.0);(175.0,0.007);(176.0,0.002);(177.0,0.021);(178.0,0.007);(179.0,1.0);(180.0,0.184);(181.0,0.055);(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);(189.0,0.004);(190.0,0.004);(191.0,0.018);(192.0,0.013);(193.0,0.034);(194.0,0.006);(195.0,0.003);(196.0,0.001);(197.0,0.0);(198.0,0.0);(199.0,0.0);(200.0,0.0);(201.0,0.0);(202.0,0.001);(203.0,0.004);(204.0,0.008);(205.0,0.005);(206.0,0.004);(207.0,0.007);(208.0,0.002);(209.0,0.007);(210.0,0.002);(211.0,0.001);(212.0,0.0);(213.0,0.0);(214.0,0.0);(215.0,0.0);(216.0,0.0);(217.0,0.002);(218.0,0.001);(219.0,0.029);(220.0,0.008);(221.0,0.005);(222.0,0.001);(223.0,0.008);(224.0,0.002);(225.0,0.001);(226.0,0.0);(227.0,0.0);(228.0,0.0);(229.0,0.0);(230.0,0.0);(231.0,0.001);(232.0,0.0);(233.0,0.003);(234.0,0.001);(235.0,0.003);(236.0,0.001);(237.0,0.001);(238.0,0.001);(239.0,0.001);(240.0,0.0);(241.0,0.0);(242.0,0.0);(243.0,0.0);(244.0,0.0);(245.0,0.0);(246.0,0.0);(247.0,0.001);(248.0,0.0);(249.0,0.015);(250.0,0.005);(251.0,0.009);(252.0,0.002);(253.0,0.001);(254.0,0.0);(255.0,0.0);(256.0,0.0);(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);(265.0,0.012);(266.0,0.003);(267.0,0.007);(268.0,0.002);(269.0,0.001);(270.0,0.0);(271.0,0.0);(272.0,0.0);(273.0,0.0);(274.0,0.0);(275.0,0.0);(276.0,0.0);(277.0,0.0);(278.0,0.0);(279.0,0.001);(280.0,0.004);(281.0,0.025);(282.0,0.007);(283.0,0.003);(284.0,0.001);(285.0,0.0);(286.0,0.0);(287.0,0.0);(288.0,0.0);(289.0,0.0);(290.0,0.0);(291.0,0.001);(292.0,0.018);(293.0,0.063);(294.0,0.026);(295.0,0.009);(296.0,0.002);(297.0,0.0);(298.0,0.0);(299.0,0.001);(300.0,0.001);(301.0,0.001);(302.0,0.001);(303.0,0.001);(304.0,0.001);(305.0,0.0);(306.0,0.0);(307.0,0.004);(308.0,0.189);(309.0,0.055);(310.0,0.023);(311.0,0.004);(312.0,0.001);(313.0,0.0);(314.0,0.0);(315.0,0.0);(316.0,0.0);(317.0,0.0);(318.0,0.0);(319.0,0.0);(320.0,0.0);(322.0,0.0);(323.0,0.0);(324.0,0.0);(325.0,0.0);(326.0,0.0);(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);(338.0,0.0);(339.0,0.001);(340.0,0.001);(341.0,0.0);(342.0,0.0);(343.0,0.0);(344.0,0.0);(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);(354.0,0.001);(355.0,0.026);(356.0,0.012);(357.0,0.006);(358.0,0.002);(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);(368.0,0.0);(369.0,0.0);(370.0,0.0);(371.0,0.0);(372.0,0.0);(373.0,0.0);(374.0,0.0);(375.0,0.0);(376.0,0.0);(377.0,0.0);(378.0,0.0);(379.0,0.0);(380.0,0.0);(381.0,0.0);(382.0,0.0);(383.0,0.009);(384.0,0.003);(385.0,0.002);(386.0,0.0);(387.0,0.0);(388.0,0.0);(396.0,0.0);(397.0,0.0);(398.0,0.003);(399.0,0.001);(400.0,0.0);(401.0,0.0);(424.0,0.0);(460.0,0.0);(480.0,0.0)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.005);(71.0,0.007);(72.0,0.02);(76.0,0.012);(77.0,0.023);(78.0,0.011);(79.0,0.006);(80.0,0.001);(81.0,0.002);(82.0,0.023);(83.0,0.005);(84.0,0.002);(85.0,0.006);(86.0,0.001);(87.0,0.007);(88.0,0.004);(89.0,0.022);(90.0,0.014);(91.0,0.047);(92.0,0.005);(93.0,0.003);(94.0,0.001);(95.0,0.005);(96.0,0.001);(97.0,0.002);(98.0,0.0);(99.0,0.003);(100.0,0.001);(101.0,0.008);(102.0,0.016);(103.0,0.028);(104.0,0.01);(105.0,0.021);(106.0,0.003);(107.0,0.006);(108.0,0.001);(109.0,0.003);(110.0,0.001);(111.0,0.001);(112.0,0.0);(113.0,0.002);(114.0,0.001);(115.0,0.021);(116.0,0.006);(117.0,0.021);(118.0,0.005);(119.0,0.108);(120.0,0.011);(121.0,0.009);(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);(129.0,0.004);(130.0,0.007);(131.0,0.039);(132.0,0.007);(133.0,0.07);(134.0,0.011);(135.0,0.027);(136.0,0.004);(137.0,0.004);(138.0,0.001);(139.0,0.005);(140.0,0.001);(141.0,0.001);(142.0,0.002);(143.0,0.003);(144.0,0.001);(145.0,0.009);(146.0,0.003);(150.0,0.013);(151.0,0.014);(152.0,0.002);(153.0,0.001);(154.0,0.0);(155.0,0.0);(156.0,0.0);(157.0,0.001);(158.0,0.0);(159.0,0.003);(160.0,0.001);(161.0,0.012);(162.0,0.003);(163.0,0.031);(164.0,0.01);(165.0,0.005);(166.0,0.002);(167.0,0.001);(168.0,0.0);(169.0,0.0);(170.0,0.0);(171.0,0.0);(172.0,0.0);(173.0,0.001);(174.0,0.0);(175.0,0.007);(176.0,0.002);(177.0,0.021);(178.0,0.007);(179.0,1.0);(180.0,0.184);(181.0,0.055);(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);(189.0,0.004);(190.0,0.004);(191.0,0.018);(192.0,0.013);(193.0,0.034);(194.0,0.006);(195.0,0.003);(196.0,0.001);(197.0,0.0);(198.0,0.0);(199.0,0.0);(200.0,0.0);(201.0,0.0);(202.0,0.001);(203.0,0.004);(204.0,0.008);(205.0,0.005);(206.0,0.004);(207.0,0.007);(208.0,0.002);(209.0,0.007);(210.0,0.002);(211.0,0.001);(212.0,0.0);(213.0,0.0);(214.0,0.0);(215.0,0.0);(216.0,0.0);(217.0,0.002);(218.0,0.001);(219.0,0.029);(220.0,0.008);(221.0,0.005);(222.0,0.001);(223.0,0.008);(224.0,0.002);(225.0,0.001);(226.0,0.0);(227.0,0.0);(228.0,0.0);(229.0,0.0);(230.0,0.0);(231.0,0.001);(232.0,0.0);(233.0,0.003);(234.0,0.001);(235.0,0.003);(236.0,0.001);(237.0,0.001);(238.0,0.001);(239.0,0.001);(240.0,0.0);(241.0,0.0);(242.0,0.0);(243.0,0.0);(244.0,0.0);(245.0,0.0);(246.0,0.0);(247.0,0.001);(248.0,0.0);(249.0,0.015);(250.0,0.005);(251.0,0.009);(252.0,0.002);(253.0,0.001);(254.0,0.0);(255.0,0.0);(256.0,0.0);(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);(265.0,0.012);(266.0,0.003);(267.0,0.007);(268.0,0.002);(269.0,0.001);(270.0,0.0);(271.0,0.0);(272.0,0.0);(273.0,0.0);(274.0,0.0);(275.0,0.0);(276.0,0.0);(277.0,0.0);(278.0,0.0);(279.0,0.001);(280.0,0.004);(281.0,0.025);(282.0,0.007);(283.0,0.003);(284.0,0.001);(285.0,0.0);(286.0,0.0);(287.0,0.0);(288.0,0.0);(289.0,0.0);(290.0,0.0);(291.0,0.001);(292.0,0.018);(293.0,0.063);(294.0,0.026);(295.0,0.009);(296.0,0.002);(297.0,0.0);(298.0,0.0);(299.0,0.001);(300.0,0.001);(301.0,0.001);(302.0,0.001);(303.0,0.001);(304.0,0.001);(305.0,0.0);(306.0,0.0);(307.0,0.004);(308.0,0.189);(309.0,0.055);(310.0,0.023);(311.0,0.004);(312.0,0.001);(313.0,0.0);(314.0,0.0);(315.0,0.0);(316.0,0.0);(317.0,0.0);(318.0,0.0);(319.0,0.0);(320.0,0.0);(322.0,0.0);(323.0,0.0);(324.0,0.0);(325.0,0.0);(326.0,0.0);(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);(338.0,0.0);(339.0,0.001);(340.0,0.001);(341.0,0.0);(342.0,0.0);(343.0,0.0);(344.0,0.0);(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);(354.0,0.001);(355.0,0.026);(356.0,0.012);(357.0,0.006);(358.0,0.002);(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);(368.0,0.0);(369.0,0.0);(370.0,0.0);(371.0,0.0);(372.0,0.0);(373.0,0.0);(374.0,0.0);(375.0,0.0);(376.0,0.0);(377.0,0.0);(378.0,0.0);(379.0,0.0);(380.0,0.0);(381.0,0.0);(382.0,0.0);(383.0,0.009);(384.0,0.003);(385.0,0.002);(386.0,0.0);(387.0,0.0);(388.0,0.0);(396.0,0.0);(397.0,0.0);(398.0,0.003);(399.0,0.001);(400.0,0.0);(401.0,0.0);(424.0,0.0);(460.0,0.0);(480.0,0.0)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,0.600601);(86.0,0.1001);(87.0,0.700701);(88.0,0.3003);(89.0,2.302302);(90.0,1.601602);(91.0,5.805806);(92.0,0.500501);(93.0,0.3003);(95.0,0.500501);(96.0,0.1001);(97.0,0.1001);(99.0,0.3003);(101.0,0.800801);(102.0,1.701702);(103.0,3.203203);(104.0,1.101101);(105.0,2.402402);(106.0,0.3003);(107.0,0.600601);(109.0,0.3003);(111.0,0.1001);(113.0,0.1001);(115.0,2.202202);(116.0,0.600601);(117.0,2.302302);(118.0,0.500501);(119.0,11.511512);(120.0,1.101101);(121.0,0.900901);(122.0,0.1001);(123.0,0.2002);(128.0,0.1001);(129.0,0.3003);(130.0,0.600601);(131.0,4.104104);(132.0,0.700701);(133.0,7.207207);(134.0,1.101101);(135.0,2.702703);(136.0,0.3003);(137.0,0.3003);(139.0,0.3003);(142.0,0.1001);(143.0,0.2002);(145.0,0.800801);(146.0,0.2002);(147.0,39.83984);(148.0,6.206206);(149.0,7.207207);(150.0,1.101101);(151.0,1.301301);(152.0,0.1001);(159.0,0.2002);(161.0,1.101101);(162.0,0.2002);(163.0,2.802803);(164.0,0.800801);(165.0,0.4004);(166.0,0.1001);(175.0,0.700701);(176.0,0.2002);(177.0,2.202202);(178.0,0.600601);(179.0,100.0);(180.0,15.715716);(181.0,4.704705);(182.0,0.500501);(189.0,0.3003);(190.0,0.3003);(191.0,1.401401);(192.0,1.001001);(193.0,2.802803);(194.0,0.500501);(195.0,0.2002);(203.0,0.3003);(204.0,0.600601);(205.0,0.4004);(206.0,0.3003);(207.0,0.500501);(208.0,0.1001);(209.0,0.500501);(210.0,0.1001);(217.0,0.1001);(219.0,2.102102);(220.0,0.500501);(221.0,0.3003);(223.0,0.500501);(224.0,0.1001);(233.0,0.2002);(235.0,0.2002);(249.0,1.201201);(250.0,0.3003);(251.0,0.600601);(252.0,0.1001);(265.0,0.900901);(266.0,0.2002);(267.0,0.500501);(268.0,0.1001);(279.0,0.1001);(280.0,0.4004);(281.0,2.302302);(282.0,0.600601);(283.0,0.2002);(292.0,1.601602);(293.0,5.205205);(294.0,1.701702);(295.0,0.600601);(296.0,0.1001);(307.0,0.2002);(308.0,15.415415);(309.0,4.304304);(310.0,1.701702);(311.0,0.3003);(355.0,2.202202);(356.0,0.900901);(357.0,0.4004);(358.0,0.1001);(383.0,0.700701);(384.0,0.2002);(385.0,0.1001);(398.0,0.2002)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,2.706592592);(41.00219012,1.124309002);(43.98927962,2.152246348);(44.99710422,8.246333943);(46.00492882,2.503202466);(47.01275342,1.401434316);(75.02292522,1.135645529);(77.03857442,2.15331155);(79.01783932,1.293373419);(79.05422362,2.190209043);(94.04131312,2.802971516);(95.04913772,1.5769321);(104.0256639,1.112697141);(105.0334885,4.423469951);(106.0413131,3.487240935);(107.0491377,9.870161391);(108.0569623,4.950269007);(109.0647869,3.367139764);(110.0726115,1.065625417);(117.0334885,1.655203251);(118.0413131,2.694893694);(119.0491377,6.067427183);(134.0362272,1.173817384);(135.0440518,3.136744739);(136.0518764,6.43856516);(137.059701,6.695151332);(138.0675256,2.386264859);(147.0440518,1.248923375);(164.0467905,4.96339035);(165.0546151,4.173210827);(182.0573538,1.803242417)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.7821446182);(73.04679982,6.339610733);(75.02606472,4.283105072);(89.04171392,3.055962464);(90.04953852,1.158324308);(91.05736312,1.013813929);(117.036628,1.762840152);(147.0471913,1.276383648);(165.0730123,0.7305395009);(178.0808369,0.7961065597);(179.0886615,6.625612082);(180.0908978,1.094542446);(180.0964861,0.9316743947);(219.0867151,2.748158088);(265.1074502,2.874832401);(266.109315,0.7206910558);(267.1230994,1.959633162);(280.130924,0.7294715325);(281.1387486,11.25667172);(282.140687,2.954693638);(283.1381132,1.151699007);(297.1336627,1.715563445);(308.1258381,0.9184630968);(309.1336627,2.158113471);(325.1285768,2.323992312);(326.1364014,2.455768488);(327.144226,1.352897597);(382.1446268,0.7456564933);(383.1524514,6.208542138);(384.154198,2.162744079);(385.1519929,1.022924734)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(29.00219012,1.382801366);(43.98927962,1.863265871);(44.99710422,6.10402867);(46.00492882,1.760333805);(47.01275342,1.055627195);(75.00766752,0.9321084203);(94.04131312,1.9711412);(95.04913772,0.8476395744);(104.0256639,1.03115823);(105.0334885,9.534137243);(106.0413131,2.607030702);(107.0491377,21.45411975);(108.0525356,1.711662829);(108.0569623,3.841468161);(109.0647869,2.659900504);(110.0726115,1.160508256);(117.0334885,0.8231661575);(118.0413131,1.342421847);(119.0491377,3.143412097);(135.0440518,1.448142957);(136.0518764,2.951403726);(137.059701,3.783495471);(138.0675256,1.520644853);(164.0467905,2.702644672);(165.0546151,1.827713751);(182.0573538,1.206746255)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,4.027528888);(59.03115062,1.211204583);(71.03115062,1.574700519);(73.01041552,1.451424307);(73.04679982,10.61957567);(74.05462442,1.117285156);(75.02606472,3.279913304);(75.06244902,1.8127589);(89.04171392,4.179880594);(90.04953852,1.748268075);(91.05736312,2.020905431);(94.04131312,1.253469996);(105.0334885,2.626508356);(106.0413131,1.571376581);(107.0491377,9.138786335);(108.0569623,1.767444172);(109.0647869,1.072836397);(137.059701,1.019394543);(147.0471913,1.197583245);(164.0467905,0.9102001692);(165.0546151,2.270182209);(181.0495292,1.307547558);(181.1043107,0.9555899457);(193.0679264,2.250826504);(207.0835756,0.9688966617);(208.0914002,1.275770409);(209.0992248,3.429595823);(210.1070494,0.9738135925);(236.0863143,1.202586074);(237.0941389,1.578062953);(239.0734038,2.536561236)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.7080650147);(43.98927962,1.074984576);(44.99710422,5.240353883);(46.00492882,1.25027697);(47.01275342,0.7958907852);(73.04679982,5.669534122);(75.00766752,1.924318217);(77.03857442,0.8588581377);(107.0491377,3.285062528);(135.0440518,1.686514378);(137.059701,2.144828674);(151.0573631,1.86057231);(153.0546151,1.455254563);(163.0573631,1.246592868);(165.0730123,3.706665568);(178.0808369,0.8634067212);(179.0886615,3.904888031);(180.0964861,1.250667321);(181.1043107,1.217771179);(182.0573538,0.7086159457);(183.0651784,0.7540403892);(191.0886615,1.746774085);(193.0679264,3.764649272);(195.0835756,1.305068932);(207.0835756,1.684728824);(208.0914002,2.197823996);(209.0992248,3.528846522);(221.0628405,1.539327021);(236.0863143,1.989093308);(237.0941389,2.885049661);(239.0734038,1.919384345)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9450595075);(44.99710422,1.267550123);(71.03115062,0.8407829532);(73.01041552,1.023597296);(73.04679982,6.816510106);(75.02606472,2.45528273);(89.04171392,3.664106448);(90.04953852,1.825836591);(91.05736312,1.711100429);(94.04131312,1.051229695);(103.0209788,0.9004920938);(105.0334885,3.527738977);(106.0413131,1.937619888);(107.0491377,9.856407268);(108.0569623,2.341938049);(109.0647869,1.821806559);(117.036628,4.369416026);(119.0491377,2.076999038);(135.0440518,2.05482907);(136.0518764,0.8736695882);(137.059701,11.7628483);(138.0631065,1.078080842);(138.0675256,0.9759153539);(139.0753502,0.9811239523);(147.0471913,1.473653287);(165.0546151,2.693272164);(182.0573538,1.129493984);(221.0628405,0.9010683625);(236.0863143,1.138507398);(237.0941389,1.167356204);(239.0734038,1.076405721)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,4.702931356);(59.03115062,1.348992155);(73.01041552,1.252424232);(73.04679982,11.14081851);(74.04796012,0.9532779102);(75.02606472,2.619368849);(89.04171392,1.978852718);(107.0491377,1.252100324);(147.0471913,2.093641086);(151.0573631,0.8498864872);(163.0573631,1.009706787);(165.0730123,2.657831937);(166.0808369,0.8668322349);(179.0886615,2.888755617);(209.0992248,1.495380102);(225.0941389,1.717818399);(236.0863143,1.073974536);(237.0941389,1.939107011);(239.0734038,1.900791075);(253.089053,2.695999201);(254.0968776,2.011106335);(255.1047022,1.472002187);(265.1074502,3.375990239);(266.109315,0.8463261957);(267.1230994,1.426116445);(281.1387486,3.362893168);(282.140687,0.8827048785);(308.1258381,0.8664659023);(309.1336627,1.328780358);(311.1129276,4.832970393);(312.1148676,1.270749978)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.03115062,1.326493686);(71.03115062,0.9455216002);(73.04679982,7.668814529);(74.05462442,0.7622604436);(75.02606472,4.043172926);(75.06244902,0.7403688631);(89.04171392,7.341066271);(90.04953852,1.415746521);(91.05736312,1.225582771);(94.04131312,0.8166337223);(105.0334885,1.811158696);(106.0413131,0.8658777792);(107.0491377,6.331644107);(108.0569623,1.022095355);(117.036628,1.597811869);(147.0471913,0.9752255475);(193.0679264,1.124936866);(195.0835756,0.7668212579);(208.0914002,0.9922784082);(209.0992248,13.74828857);(210.1015429,2.434375866);(219.0867151,2.251451359);(236.0863143,0.9806816233);(237.0941389,4.586412707);(238.0965223,0.8651642759);(253.089053,1.211504241);(254.0968776,2.023979234);(255.1047022,1.234254219);(283.1180135,0.8716926893);(311.1129276,3.691440817);(312.1148676,0.9706035742)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8680055879);(44.99710422,1.112061274);(73.04679982,5.653020633);(75.02606472,2.20263935);(89.04171392,3.038519068);(90.04953852,1.500024952);(91.05736312,1.419868241);(103.0209788,0.8183545477);(117.036628,3.759714173);(147.0471913,1.809206444);(163.0573631,1.284714174);(165.0730123,3.249487483);(179.0886615,9.595797022);(180.0908978,1.585213112);(180.0964861,1.119600532);(181.1043107,1.427843061);(191.0886615,0.8998340738);(193.0679264,2.764413318);(195.0835756,0.9429223115);(207.0835756,1.573967472);(208.0914002,0.7341671714);(209.0992248,8.989455547);(210.1015429,1.59174093);(225.0941389,1.156032989);(237.0941389,2.252010779);(253.089053,1.158415262);(254.0968776,1.812854137);(255.1047022,1.014399058);(308.1258381,1.653331856);(309.1336627,0.8509429683);(311.1129276,2.307950559)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,4.018552549);(47.01275342,1.11914199);(55.05422362,0.8286558089);(57.06987282,1.734854938);(59.03115062,2.814446989);(73.01041552,1.81812979);(75.02606472,6.917631493);(77.04171392,2.141031303);(105.0334885,1.543680583);(106.0413131,0.8980088188);(107.0491377,6.241884685);(108.0569623,1.010057342);(109.0647869,1.713764449);(115.0937474,1.144288142);(131.0886615,1.326529921);(133.0315421,0.8762655993);(137.059701,0.9997528606);(164.0467905,0.9395114773);(165.0546151,3.452420813);(181.0495292,1.715674835);(183.0651784,1.487647461);(193.0679264,3.456449734);(195.0835756,4.275183897);(211.0784897,0.8533115781);(221.0628405,0.8919348975);(238.0655792,1.209209621);(239.0734038,3.893457006);(240.0812284,1.021069373);(241.089053,0.8750262648);(251.1461724,1.122646749);(281.1203514,1.704890326)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,5.057964432);(46.00492882,0.7880700286);(47.01275342,1.73594018);(55.05422362,0.8795052958);(57.06987282,1.513651221);(59.03115062,1.009197479);(75.00766752,1.760697092);(107.0491377,2.042053347);(137.059701,1.567185894);(149.0417139,0.8212854059);(151.0573631,2.017609632);(153.0546151,1.332086692);(163.0573631,2.630852887);(165.0546151,0.9373924233);(165.0730123,5.668932756);(166.0751592,0.8713417777);(167.0886615,1.491251677);(181.0495292,2.786143229);(183.0651784,2.198081644);(193.0679264,5.586043935);(194.0701599,0.9232253117);(195.0835756,5.314829902);(196.0858164,0.8799954938);(221.0628405,2.886327778);(221.1356091,1.579173891);(223.0784897,1.20215527);(239.0734038,2.731682749);(240.0812284,0.8101630279);(251.1461724,1.250736854);(279.1410865,0.8250256101);(281.1203514,1.611997524)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,1.0348999);(55.05422362,0.8208632953);(57.01550142,0.6612852495);(57.06987282,1.392614755);(59.03115062,1.788626896);(73.01041552,1.859901702);(75.02606472,6.392216241);(77.04171392,1.669269719);(94.04131312,0.6771641506);(103.0209788,3.339706601);(105.0334885,2.7024804);(106.0413131,1.294110478);(107.0491377,7.972618424);(108.0569623,1.97008196);(109.0647869,2.598627194);(115.0937474,0.8577197678);(131.0886615,1.545141839);(133.0315421,1.194820458);(135.0440518,1.881452617);(137.059701,12.29738396);(138.0631065,1.127071753);(138.0675256,1.260418338);(139.0753502,1.681674825);(159.0835756,1.108396076);(165.0546151,3.430292877);(181.0495292,1.522985557);(183.0651784,1.525500299);(221.0628405,1.498598631);(238.0655792,1.075866891);(239.0734038,2.031703499);(240.0812284,0.7105967934)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,3.236602549);(55.05422362,1.156459415);(57.06987282,2.031943281);(59.03115062,1.190318773);(73.01041552,1.193131726);(75.02606472,2.446207576);(77.04171392,1.042430754);(115.0937474,1.634829186);(131.0886615,1.216663065);(151.0573631,1.075725946);(163.0573631,0.9851890813);(165.0730123,1.85438485);(189.0941389,1.002196658);(221.0628405,1.268119664);(239.0734038,3.724825524);(267.1410865,0.9115816843);(279.1410865,0.9619931953);(295.0816292,2.15304931);(295.1360006,2.652436715);(297.0972784,7.755330392);(297.1516498,1.596834097);(298.0991502,1.949996946);(299.1129276,2.106223209);(307.1543978,2.348182858);(309.170047,2.779020448);(339.144226,2.263551107);(353.1598752,3.588803061);(354.1619881,1.067365361);(354.1676998,0.8997222681);(355.1755244,1.349588792);(395.2068228,2.124054359)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,1.082434707);(57.06987282,1.833107918);(59.03115062,1.050725645);(73.01041552,1.100820687);(75.02606472,4.64095776);(77.04171392,1.558804722);(105.0334885,0.817693038);(107.0491377,3.7895594);(115.0937474,2.271832637);(131.0886615,5.298490581);(133.1043107,1.697598873);(193.0679264,1.354556897);(195.0835756,1.206076981);(221.0628405,1.180725397);(239.0734038,2.828491916);(247.1180135,1.331293222);(251.1461724,7.392579149);(252.148672,1.563895991);(279.1410865,3.134850993);(295.0816292,2.013499926);(295.1360006,1.797838849);(297.0972784,7.13812611);(297.1516498,1.230751025);(298.0991502,1.794807366);(299.1129276,1.329187762);(339.144226,1.462494987);(353.1598752,3.308029059);(354.1619881,0.9838588438);(354.1676998,0.9229333657);(355.1755244,0.9156044507);(395.2068228,1.954679148)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(57.06987282,0.9427109328);(73.01041552,1.677809101);(75.02606472,4.70147723);(103.0209788,1.891864233);(115.0937474,2.195295887);(131.0886615,1.059290678);(151.0573631,1.003452303);(163.0573631,1.238363903);(165.0730123,2.657659858);(193.0679264,3.158262772);(195.0835756,1.861981879);(221.1356091,5.346476284);(222.1380518,1.067587467);(223.1512583,1.045811088);(235.114874,0.9327637831);(239.0734038,2.686751274);(249.1305232,1.092326978);(251.1461724,6.775468867);(252.148672,1.433346656);(267.1410865,0.8306860389);(279.1410865,2.218945833);(295.0816292,1.665395462);(295.1360006,1.704955633);(297.0972784,6.061915929);(297.1516498,1.034106998);(298.0991502,1.52420554);(299.1129276,0.9143047066);(335.1493119,1.407999727);(353.1598752,2.542197558);(354.1676998,0.8222117371);(395.2068228,1.882036205)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(57.06987282,0.9761146821);(59.03115062,1.096357965);(73.01041552,1.052482007);(75.02606472,3.56274189);(131.0886615,4.684190047);(133.1043107,1.861962873);(221.1356091,2.944564916);(247.1180135,0.9573737843);(307.1543978,1.223411978);(309.170047,0.8339408555);(335.1493119,0.9976550021);(353.1598752,3.717384748);(354.1619881,1.105607537);(365.2326438,4.296449415);(366.2348929,1.424047592);(393.2275579,2.550996795);(394.2298453,0.8750336369);(409.1681006,1.724424312);(409.222472,1.567927577);(411.1837498,11.55981845);(411.2381212,0.9912674797);(412.1856007,4.292596045);(413.1835583,1.998780111);(413.199399,1.895395168);(466.238522,1.330884024);(467.2463466,2.959215629);(468.2483717,1.23492068);(469.2619958,0.9668126138);(509.2932942,3.882059095);(510.2954266,1.753896447);(511.2939946,0.7980836414)
LC-MS/MS	Quattro_QQQ	Positive	low	View Spectrum	(59.333,34.246);(70.56,9.956);(72.704,18.182);(83.048,12.795);(85.067,21.646);(85.95,14.286);(86.581,14.045);(96.042,11.063);(97.177,18.278);(97.682,36.075);(100.331,11.256);(111.938,11.641);(119.129,32.324);(122.409,10.341);(123.923,10.389);(124.68,13.468);(125.563,22.27);(136.413,47.042);(137.043,53.101);(137.548,42.665);(138.557,11.063);(139.819,21.261);(141.333,13.949);(141.838,25.974);(142.595,14.671);(146.758,27.995);(147.893,22.511);(164.295,11.256);(165.305,23.57);(165.557,17.99);(166.692,9.668);(168.08,45.502);(182.464,10.149);(182.716,100.0);(183.726,18.278)
LC-MS/MS	Quattro_QQQ	Positive	med	View Spectrum	(55.674,42.778);(57.062,31.11);(58.323,33.333);(58.702,52.499);(65.514,17.776);(69.677,18.749);(76.993,94.439);(77.624,14.027);(82.418,14.86);(83.301,11.387);(83.679,11.387);(84.941,14.443);(89.23,26.528);(90.491,37.915);(90.617,40.277);(91.753,53.749);(92.762,21.527);(94.402,36.806);(95.033,19.861);(95.664,100.0);(97.43,23.888);(97.808,78.194);(98.565,31.667);(99.7,22.498);(100.962,27.083);(104.62,23.888);(110.424,31.527);(111.685,34.028);(118.624,23.334);(122.913,18.611);(124.553,18.887);(137.296,28.749);(142.216,29.027);(154.959,26.666);(165.683,43.89);(167.449,17.221)
LC-MS/MS	Quattro_QQQ	Positive	high	View Spectrum	(51.007,70.558);(54.287,44.005);(54.791,57.859);(56.431,78.832);(56.81,50.739);(57.693,66.324);(66.775,45.541);(68.794,15.331);(70.181,100.0);(71.821,28.225);(72.704,45.736);(77.245,35.731);(81.787,51.893);(92.257,47.467);(95.411,34.768);(97.43,52.661);(97.556,90.186);(98.691,62.284);(101.593,17.062);(113.956,41.116);(128.59,58.627);(167.449,45.159);(168.459,24.568);(168.585,54.01)
LC-MS/MS	LC-ESI-QTOF (UPLC Q-Tof Premier, Waters)	Negative	Not Available	View Spectrum	(72.994,0.1591591592);(119.0507,0.4864864865);(134.037,0.2182182182);(135.0452,0.7537537538);(163.0398,0.8288288288);(180.8585,0.0910910911);(181.0501,1.0)
LC-MS/MS	LC-ESI-IT	negative	Not Available	View Spectrum	(73.2,0.8);(93.2,0.2);(119.2,1.0);(135.1,10.8);(136.2,0.4);(137.2,0.2);(163.1,100.0);(164.1,5.2);(181.1,1.4);(182.2,0.1)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(72.994,15.921803);(119.0507,48.683139);(134.037,21.868042);(135.0452,75.373337);(163.0398,82.921531);(180.8585,9.142004);(181.0501,100.0)
LC-MS/MS	Not Available	negative	Not Available	View Spectrum	(72.277405,0.148603);(72.280899,0.131538);(72.991692,21.606238);(73.995117,0.220903);(87.87748,0.096001);(93.033234,1.24159);(94.63588,0.109471);(107.049088,1.189403);(109.02755,0.153837);(119.048988,35.115579);(120.052292,1.34027);(121.028412,0.420635);(134.036163,0.709393);(135.044037,65.963833);(136.047394,3.292274);(137.034424,1.897795);(137.059097,0.11599);(163.0392,100.0);(164.042557,4.522284);(167.627777,0.097428);(171.598923,0.100488);(179.033447,0.14337);(181.049942,77.755396);(182.053329,3.728344)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.0222,1.8);(41.03824,3.2);(43.01697,2.8);(51.02281,11.8);(55.01708,1.7);(65.0384,68.8);(66.04551,2.8);(67.05392,5.1);(69.04397,1.3);(75.02207,1.7);(77.0385,100.0);(78.04206,1.1);(79.05332,4.4);(91.05372,70.9);(94.04099,4.9);(95.04922,11.8);(103.05468,3.3);(107.04835,8.0);(119.0465,2.4);(122.03688,1.1)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(65.03879,1.2);(77.03926,2.4);(81.07008,2.2);(91.05388,44.0);(95.04869,12.7);(97.96858,1.7);(107.04733,1.2);(109.06593,2.0);(119.04907,79.4);(121.06414,1.1);(123.04397,64.0);(137.05964,100.0);(147.04362,24.5);(165.05401,15.9)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(44.99792,3.6);(72.99207,43.3);(73.99915,2.16);(107.04797,2.88);(117.03159,1.44);(119.04894,87.27);(119.60547,1.44);(134.03467,78.82);(135.04562,100.0);(163.03767,47.64);(181.05025,2.16)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(72.99097,2.24);(107.04522,2.24);(117.02872,2.24);(119.04604,65.88);(133.03096,2.24);(134.03323,14.29);(135.04744,100.0);(163.03613,59.06);(181.04674,3.35)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(65.03839,4.5);(67.05385,1.1);(69.04368,1.2);(77.03864,20.1);(81.06989,3.7);(91.05403,100.0);(93.07043,1.5);(94.04086,1.6);(95.04889,41.6);(103.05356,3.8);(107.04906,3.3);(109.06638,2.7);(119.04908,46.9);(123.04407,27.6);(137.05943,6.9);(147.04318,1.9)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(51.9411,1.9);(55.94687,2.2);(56.9437,50.3);(70.95937,3.1);(72.93837,1.6);(85.94733,3.7);(90.94902,1.6);(97.97062,100.0);(99.00482,1.1);(99.93731,1.2);(100.93398,9.3);(113.96523,6.3);(115.9775,1.1);(118.92147,2.4);(121.01518,1.9);(122.91546,1.9);(127.99373,1.5);(128.94105,3.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(56.94404,6.7);(97.97041,100.0);(100.93442,2.6);(104.99463,1.8);(109.06436,1.5);(113.96624,2.8);(121.06218,1.2);(125.02195,2.6);(141.96016,29.9);(151.0311,1.4);(165.05355,1.1);(183.06429,12.9)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(55.93491,3.1);(56.94364,100.0);(59.93171,1.1);(67.93549,1.1);(68.93552,1.5);(72.9387,9.3);(90.9506,1.5)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(72.99126,24.4);(74.00193,32.3);(77.03931,40.7);(89.05574,2.9);(104.02712,10.0);(107.04918,23.6);(117.03521,5.5);(132.02097,32.3);(134.03683,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(44.99302,28.2);(72.9875,64.9);(87.07687,1.4);(105.02594,8.9);(106.03553,1.7);(107.0432,21.4);(119.04423,92.3);(134.03053,34.6);(135.03775,100.0);(135.58626,1.6);(142.39945,3.6);(163.03544,45.6)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(37.37688,1.1);(72.9872,46.2);(73.99499,7.5);(93.02931,1.9);(119.04326,43.1);(134.02831,4.5);(135.03871,88.6);(159.03369,1.2);(160.72423,4.5);(163.03362,100.0);(181.04425,97.9)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(44.99186,56.1);(72.98797,100.0);(74.19036,3.6);(77.03261,29.2);(93.02693,6.4);(117.02905,25.3);(133.01964,10.1);(134.02902,56.6)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00243,1.44);(44.99809,16.03);(59.01596,1.43);(72.99351,42.34);(74.00246,6.0);(77.04056,5.39);(79.05899,1.6);(89.04044,1.41);(93.03792,14.24);(100.9734,1.69);(105.0364,6.96);(106.0434,6.34);(107.0515,19.34);(116.0273,3.74);(117.0369,16.22);(119.0505,18.06);(132.0236,8.82);(133.0328,10.89);(134.0378,100.0);(135.0466,40.92);(163.0436,1.38)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(44.99809,9.35);(72.99351,45.9);(74.00246,11.07);(77.04056,1.48);(93.03792,8.26);(105.0364,2.97);(106.0434,3.6);(107.0515,13.91);(117.0369,6.9);(119.0505,67.3);(132.0236,1.67);(133.0328,5.38);(134.0378,71.26);(135.0466,100.0);(163.0436,36.53);(181.0547,6.68)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(44.99809,31.22);(49.0078,2.37);(72.99351,54.73);(73.99948,3.9);(77.04056,21.28);(89.03718,4.12);(93.03792,23.74);(104.0237,7.66);(105.0364,14.09);(106.0398,8.79);(107.0515,18.69);(116.0273,15.57);(117.0369,21.9);(132.0236,20.47);(133.0288,15.85);(134.0418,100.0);(135.0466,12.97)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(44.99839,6.4);(72.99309,13.5);(73.99727,3.1);(75.008,1.7);(119.04863,34.7);(134.03865,3.0);(135.04469,59.1);(163.03983,100.0);(181.04923,67.9)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(45.00823,20.5);(72.99339,70.8);(74.00002,26.9);(93.03306,18.3);(106.0429,2.5);(107.05193,18.3);(119.05144,79.0);(134.03616,61.7);(135.05102,100.0);(135.60348,3.7);(163.03818,25.5)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(72.99474,9.8);(73.00311,13.2);(73.9988,10.4);(91.05426,2.8);(119.04851,47.0);(134.03257,1.1);(135.04691,84.5);(137.05917,3.3);(163.041,100.0);(181.04895,75.4)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(44.99646,68.3);(72.99531,60.4);(73.54936,10.3);(93.03182,95.9);(104.02231,7.7);(107.04785,76.6);(117.04515,77.6);(132.02373,30.6);(133.02717,38.1);(134.0371,100.0);(135.04286,23.9)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(35.01198,7.3);(44.99707,11.1);(72.99197,20.9);(73.99996,28.7);(93.03153,9.5);(107.04984,8.4);(117.03259,9.2);(119.05088,63.5);(119.83619,1.5);(133.02892,3.1);(134.03572,39.4);(135.04452,100.0);(163.04117,36.9);(181.04847,5.3)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(44.99809,3.48);(72.99351,23.29);(74.00246,4.66);(93.03792,2.49);(106.0434,1.54);(107.0515,5.2);(117.0369,1.68);(119.0543,46.82);(133.0328,1.32);(134.0378,17.95);(135.0466,75.27);(163.0436,77.64);(181.0547,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(72.9917,28.38);(73.99506,1.51);(93.03323,1.69);(107.04886,1.61);(119.04901,44.75);(120.05231,10.22);(134.03625,1.52);(135.04404,74.49);(136.04736,18.55);(163.03917,100.0);(164.04256,30.52);(165.04422,1.39);(181.04996,71.13);(182.05327,24.11);(183.05502,1.64)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.01838972,0.1540586014);(44.99765427,0.1157528078);(56.99765427,0.228693325);(59.01330434,0.2045020796);(75.00821896,1.912571205);(77.02386902,0.2164903318);(77.03912516,0.077221498);(81.03403978,0.0735541046);(83.04968984,0.0736049624);(89.02386902,0.6183689744);(95.04968984,0.5041325967);(103.0395191,0.0620141124);(107.0496898,16.34542085);(109.0653399,2.25875807);(113.023869,0.0548740601);(119.0496898,2.731384042);(121.0653399,0.5226809315);(129.0551691,0.0501628232);(133.0289544,0.092362786);(135.0446045,1.525014324);(137.0602545,14.80879203);(139.0759046,0.9898754647);(141.0551691,0.0616648398);(147.0446045,5.73923227);(151.0395191,0.0833628897);(153.0551691,0.1625047118);(155.0344337,0.0682224233);(157.0500838,0.0520375305);(165.0551691,21.60258185);(167.0344337,0.1598502289);(183.0657338,28.45025327)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(43.01838972,1.390769674);(53.03912516,0.2012963422);(56.99765427,0.3536335818);(59.01330434,0.5978448872);(71.01330434,0.5356055866);(75.00821896,1.380056525);(77.03912516,0.4851784448);(79.01838972,0.3401840363);(81.03403978,0.2094584637);(83.04968984,0.3108531074);(89.02386902,1.753400124);(95.04968984,2.429292248);(105.0340398,0.2696920349);(107.0496898,24.17573849);(109.0653399,2.810614725);(119.0496898,7.1361772);(121.0289544,0.1938337179);(121.0653399,1.38735399);(123.008219,0.2148341052);(127.0395191,0.2597274486);(129.0551691,0.1972903352);(133.0289544,0.380611273);(135.0446045,1.122213413);(137.0602545,17.64819936);(139.0395191,0.3924024634);(139.0759046,1.347656853);(141.0551691,0.7252422827);(147.0446045,8.101579582);(153.0551691,0.3852518155);(165.0551691,14.01724292);(183.0657338,9.246764977)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(31.01838972,0.4697965894);(43.01838972,1.067394685);(44.99765427,0.9045326888);(51.0234751,2.15856258);(53.03912516,2.726300861);(55.01838972,0.6832548235);(56.99765427,2.156673638);(59.01330434,0.7651717062);(65.03912516,1.612918625);(67.01838972,0.4664363856);(67.05477522,1.115342679);(69.03403978,0.4804547637);(71.01330434,0.4410993869);(75.00821896,2.045010204);(77.03912516,17.60466104);(79.01838972,3.486193943);(79.05477522,6.135098244);(81.03403978,3.983162959);(83.04968984,0.6563766333);(93.03403978,0.5550276962);(95.04968984,3.411135414);(105.0340398,1.023763248);(107.0496898,26.48947562);(109.0653399,4.850287486);(119.0496898,8.012840571);(121.0653399,1.655933052);(135.0446045,1.453407073);(137.0602545,1.461110097);(147.0446045,0.9101848884);(165.0551691,0.8283412421);(167.0344337,0.3900511763)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.0040154132);(29.00273965,0.7395826134);(31.01838972,0.1153521955);(41.00273965,0.0304547234);(43.01838972,0.0586506665);(44.99765427,0.1872899616);(56.99765427,0.3189050659);(63.0234751,0.0006147698);(68.99765427,0.0063853899);(72.99256889,8.759041219);(75.00821896,8.302665886);(87.00821896,0.7127394261);(93.03403978,1.46624346);(95.04968984,0.0070080599);(105.0340398,0.0924887924);(107.0496898,1.387190688);(113.023869,0.0179261814);(117.0340398,0.1701041377);(119.0496898,2.165361585);(131.0133043,0.0014807125);(133.0289544,0.0669802987);(135.0446045,4.453247394);(137.023869,0.0103053135);(137.0602545,11.76038686);(139.0395191,0.0266934077);(145.0289544,0.0591772398);(149.023869,0.0541691613);(151.0395191,0.1076779514);(155.0344337,0.0538356907);(163.0395191,6.643890857);(181.0500838,52.22013488)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,0.0648813595);(29.00273965,1.662921067);(31.01838972,0.235074399);(41.00273965,0.8350171244);(43.01838972,0.954541443);(44.99765427,0.3830469448);(56.99765427,0.611863419);(65.03912516,0.1071565951);(72.99256889,8.073577208);(75.00821896,5.946448238);(77.03912516,0.1111210058);(87.00821896,1.649096446);(91.01838972,0.0637731345);(93.03403978,2.353937442);(95.04968984,0.0925560531);(105.0340398,2.091797237);(107.0496898,15.32124616);(117.0340398,1.120120523);(119.0496898,9.407428792);(131.0133043,0.0543438599);(133.0289544,1.265184378);(135.0446045,12.2285596);(137.023869,0.0905952392);(137.0602545,14.87601943);(139.0395191,0.1775242224);(145.0289544,0.3094882012);(149.023869,0.2133745095);(151.0395191,0.1126287233);(155.0344337,0.0964118218);(163.0395191,6.787683134);(181.0500838,12.70258229)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(29.00273965,8.503462458);(31.01838972,0.459476988);(41.00273965,2.732236489);(43.01838972,5.477706709);(44.99765427,2.148543958);(51.0234751,0.2101247484);(56.99765427,3.891067998);(63.0234751,0.3838210978);(65.03912516,0.3873977699);(67.01838972,0.5415452161);(68.99765427,0.3278419828);(72.99256889,6.174540144);(75.00821896,1.586566002);(75.0234751,0.501096679);(77.00273965,0.4051034345);(77.03912516,1.250367234);(87.00821896,2.43965355);(91.01838972,0.3488628747);(93.03403978,14.36023366);(95.04968984,0.4356272464);(103.0183897,0.3134362453);(105.0340398,4.862860414);(107.0496898,14.16498749);(117.0340398,4.434463496);(119.0496898,6.684264623);(133.0289544,3.453780105);(135.0446045,7.027891165);(137.0602545,4.433908892);(139.0395191,0.3378336134);(145.0289544,0.312186361);(163.0395191,1.409111355)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(107.04914,34.08);(107.04914,34.08);(107.04914,34.08);(107.04914,34.08);(119.04914,13.86);(119.04914,13.86);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(147.04406,17.73);(147.04406,17.73);(147.04406,17.73);(165.05462,78.56);(165.05462,78.56);(165.05462,78.56);(165.05462,78.56);(165.05462,78.56);(165.05462,78.56);(183.06519,39.87);(183.06519,39.87);(183.06519,39.87);(183.06519,39.87)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(79.05423,10.37);(91.05423,17.13);(93.03349,8.38);(93.03349,8.38);(93.03349,8.38);(95.04914,18.97);(95.04914,18.97);(95.04914,18.97);(95.04914,18.97);(95.04914,18.97);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0);(109.06479,28.39);(109.06479,28.39);(109.06479,28.39);(109.06479,28.39);(109.06479,28.39);(119.04914,14.54);(119.04914,14.54);(137.05971,54.47);(137.05971,54.47);(137.05971,54.47);(137.05971,54.47);(137.05971,54.47);(165.05462,7.52);(165.05462,7.52);(165.05462,7.52);(165.05462,7.52);(165.05462,7.52);(165.05462,7.52)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(65.03858,23.47);(65.03858,23.47);(77.03858,53.61);(79.05423,45.34);(91.05423,100.0);(95.04914,11.3);(95.04914,11.3);(95.04914,11.3);(95.04914,11.3);(95.04914,11.3);(105.03349,6.54);(105.03349,6.54);(105.03349,6.54);(105.03349,6.54);(107.04914,84.29);(107.04914,84.29);(107.04914,84.29);(107.04914,84.29);(119.04914,10.21);(119.04914,10.21)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(56.9982,17.89);(75.00877,22.71);(119.05024,16.78);(119.05024,16.78);(163.04007,31.22);(163.04007,31.22);(163.04007,31.22);(181.05063,100.0);(181.05063,100.0);(181.05063,100.0);(181.05063,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(56.9982,41.14);(72.99312,91.52);(75.00877,52.52);(93.03459,29.34);(93.03459,29.34);(93.03459,29.34);(93.03459,29.34);(93.03459,29.34);(107.05024,98.7);(107.05024,98.7);(107.05024,98.7);(107.05024,98.7);(119.05024,100.0);(119.05024,100.0);(181.05063,32.13);(181.05063,32.13);(181.05063,32.13);(181.05063,32.13)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,24.26);(44.9982,18.16);(56.9982,100.0);(65.00329,13.91);(65.03967,13.23);(65.03967,13.23);(72.99312,21.02);(75.00877,80.54);(93.03459,85.47);(93.03459,85.47);(93.03459,85.47);(93.03459,85.47);(93.03459,85.47);(105.03459,12.48);(105.03459,12.48);(107.05024,42.52);(107.05024,42.52);(107.05024,42.52);(107.05024,42.52);(119.05024,65.79);(119.05024,65.79)

Food Sources

No food source information available

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

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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Showing entry for 2-hydroxy-3-(4'-hydroxyphenyl)propanoic acid