PhytoHub: Showing entry for Homovanillic acid

Homovanillic acid

Identification

PhytoHub ID

PHUB000617

Name

Homovanillic acid

Systematic Name

4'-hydroxy-3'-methoxyphenylacetic acid

Synonyms

(4-Hydroxy-3-methoxyphenyl)acetic acid
3-Methoxy-4-hydroxyphenylacetate
3-Methoxy-4-hydroxyphenylacetic acid
3'-Methoxy-4'-hydroxyphenylacetic acid
4-hydroxy-3-methoxyphanylethanoic acid
4-Hydroxy-3-methoxyphenylacetic acid

CAS Number

306-08-1

Average Mass

182.175

Monoisotopic Mass

182.057908802

Chemical Formula

C₉H₁₀O₄

IUPAC Name

2-(4-hydroxy-3-methoxyphenyl)acetic acid

InChI Key

QRMZSPFSDQBLIX-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)

SMILES

COC1=CC(CC(O)=O)=CC=C1O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): Not Available
LogS (ALOGPS): Not Available
LogP (ALOGPS): Not Available
Hydrogen Acceptors: 4
Hydrogen Donors: 2
Rotatable Bond Count: 3
Polar Surface Area: 66.75999999999999
Refractivity: 45.8097
Polarizability: 17.727249614924453
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -4.892538176084046
pKa (strongest acidic): 3.7448569898637887
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

Taxonomy as Food Phytochemical

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

Taxonomy as Metabolite

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

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Orange flavanones	Polyphenols	Flavonoids	Flavanones	Show Food Phytochemical
Rutin	Polyphenols	Flavonoids	Flavonols	Show Food Phytochemical
Quercetin	Polyphenols	Flavonoids	Flavonols	Show Food Phytochemical
Cocoa Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Green tea Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Virgin olive oil Secoiridoids		Not Available	Not Available	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Phenols
Super-class: Benzenoids
Sub-class: Methoxyphenols
Direct Parent Name: Methoxyphenols
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Methoxybenzenes", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds"]
External Descriptor Annotations: ["monocarboxylic acid", "monomethoxybenzene", "phenols"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum	(85.0,0.023023023);(86.0,0.006006006);(87.0,0.014014014);(88.0,0.016016016);(89.0,0.1641641642);(90.0,0.0540540541);(91.0,0.1141141141);(92.0,0.031031031);(93.0,0.027027027);(94.0,0.008008008);(95.0,0.028028028);(96.0,0.008008008);(97.0,0.017017017);(98.0,0.004004004);(99.0,0.027027027);(100.0,0.004004004);(101.0,0.011011011);(102.0,0.014014014);(103.0,0.0650650651);(104.0,0.1261261261);(105.0,0.1111111111);(106.0,0.027027027);(107.0,0.039039039);(108.0,0.007007007);(109.0,0.012012012);(110.0,0.003003003);(111.0,0.009009009);(112.0,0.002002002);(113.0,0.002002002);(115.0,0.026026026);(116.0,0.009009009);(117.0,0.0570570571);(118.0,0.024024024);(119.0,0.0530530531);(120.0,0.022022022);(121.0,0.04004004);(122.0,0.009009009);(123.0,0.014014014);(124.0,0.002002002);(125.0,0.003003003);(126.0,0.002002002);(127.0,0.001001001);(128.0,0.001001001);(129.0,0.004004004);(130.0,0.001001001);(131.0,0.024024024);(132.0,0.007007007);(133.0,0.0760760761);(134.0,0.02002002);(135.0,0.1621621622);(136.0,0.031031031);(137.0,0.022022022);(138.0,0.004004004);(139.0,0.002002002);(140.0,0.004004004);(141.0,0.041041041);(142.0,0.004004004);(143.0,0.004004004);(144.0,0.002002002);(145.0,0.013013013);(146.0,0.009009009);(147.0,0.0870870871);(148.0,0.1421421421);(149.0,0.3523523524);(150.0,0.0720720721);(151.0,0.039039039);(152.0,0.009009009);(153.0,0.008008008);(154.0,0.002002002);(155.0,0.001001001);(157.0,0.001001001);(158.0,0.001001001);(159.0,0.007007007);(160.0,0.007007007);(161.0,0.0620620621);(162.0,0.1331331331);(163.0,0.2122122122);(164.0,0.0820820821);(165.0,0.04004004);(166.0,0.012012012);(167.0,0.006006006);(168.0,0.002002002);(169.0,0.001001001);(170.0,0.001001001);(171.0,0.001001001);(172.0,0.001001001);(173.0,0.001001001);(174.0,0.002002002);(175.0,0.011011011);(176.0,0.022022022);(177.0,0.0790790791);(178.0,0.1581581582);(179.0,1.0);(180.0,0.1761761762);(181.0,0.0550550551);(182.0,0.008008008);(183.0,0.002002002);(189.0,0.003003003);(190.0,0.002002002);(191.0,0.015015015);(192.0,0.037037037);(193.0,0.0930930931);(194.0,0.031031031);(195.0,0.013013013);(196.0,0.003003003);(197.0,0.001001001);(203.0,0.001001001);(204.0,0.001001001);(205.0,0.006006006);(206.0,0.2292292292);(207.0,0.1091091091);(208.0,0.033033033);(209.0,0.9469469469);(210.0,0.1701701702);(211.0,0.0520520521);(212.0,0.007007007);(213.0,0.001001001);(215.0,0.001001001);(217.0,0.001001001);(219.0,0.007007007);(220.0,0.005005005);(221.0,0.024024024);(222.0,0.008008008);(223.0,0.013013013);(224.0,0.007007007);(225.0,0.007007007);(226.0,0.002002002);(227.0,0.001001001);(233.0,0.002002002);(234.0,0.001001001);(235.0,0.005005005);(236.0,0.016016016);(237.0,0.1061061061);(238.0,0.043043043);(239.0,0.017017017);(240.0,0.005005005);(241.0,0.002002002);(242.0,0.001001001);(243.0,0.001001001);(244.0,0.001001001);(245.0,0.001001001);(246.0,0.001001001);(247.0,0.001001001);(248.0,0.001001001);(249.0,0.002002002);(250.0,0.003003003);(251.0,0.01001001);(252.0,0.0820820821);(253.0,0.033033033);(254.0,0.021021021);(255.0,0.011011011);(256.0,0.004004004);(265.0,0.002002002);(266.0,0.004004004);(267.0,0.3633633634);(268.0,0.1191191191);(269.0,0.047047047);(270.0,0.011011011);(271.0,0.003003003);(272.0,0.001001001);(273.0,0.001001001);(274.0,0.001001001);(275.0,0.001001001);(276.0,0.002002002);(277.0,0.002002002);(278.0,0.002002002);(279.0,0.002002002);(280.0,0.003003003);(281.0,0.004004004);(282.0,0.028028028);(283.0,0.015015015);(284.0,0.013013013);(285.0,0.005005005);(286.0,0.002002002);(295.0,0.003003003);(296.0,0.1581581582);(297.0,0.1011011011);(298.0,0.034034034);(299.0,0.01001001);(300.0,0.002002002);(301.0,0.001001001);(302.0,0.002002002);(303.0,0.003003003);(304.0,0.003003003);(305.0,0.002002002);(306.0,0.003003003);(307.0,0.003003003);(308.0,0.002002002);(309.0,0.001001001);(310.0,0.006006006);(311.0,0.3053053053);(312.0,0.1201201201);(313.0,0.045045045);(314.0,0.011011011);(315.0,0.003003003);(316.0,0.001001001);(317.0,0.002002002);(318.0,0.002002002);(319.0,0.001001001);(320.0,0.002002002);(321.0,0.002002002);(322.0,0.001001001);(323.0,0.001001001);(325.0,0.009009009);(326.0,0.4884884885);(327.0,0.1501501502);(328.0,0.0590590591);(329.0,0.012012012);(330.0,0.003003003)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.02);(71.0,0.022);(72.0,0.065);(76.0,0.1);(77.0,0.186);(78.0,0.068);(79.0,0.033);(80.0,0.005);(81.0,0.01);(82.0,0.026);(83.0,0.027);(84.0,0.008);(85.0,0.02);(86.0,0.004);(87.0,0.012);(88.0,0.013);(89.0,0.149);(90.0,0.05);(91.0,0.109);(92.0,0.026);(93.0,0.023);(94.0,0.007);(95.0,0.027);(96.0,0.006);(97.0,0.014);(98.0,0.003);(99.0,0.025);(100.0,0.003);(101.0,0.01);(102.0,0.013);(103.0,0.059);(104.0,0.126);(105.0,0.105);(106.0,0.024);(107.0,0.036);(108.0,0.006);(109.0,0.011);(110.0,0.002);(111.0,0.006);(112.0,0.001);(113.0,0.002);(114.0,0.001);(115.0,0.024);(116.0,0.008);(117.0,0.057);(118.0,0.022);(119.0,0.052);(120.0,0.021);(121.0,0.037);(122.0,0.008);(123.0,0.013);(124.0,0.002);(125.0,0.003);(126.0,0.001);(127.0,0.001);(128.0,0.001);(129.0,0.003);(130.0,0.002);(131.0,0.024);(132.0,0.007);(133.0,0.072);(134.0,0.019);(135.0,0.159);(136.0,0.027);(137.0,0.021);(138.0,0.003);(139.0,0.002);(140.0,0.003);(141.0,0.026);(142.0,0.002);(143.0,0.003);(144.0,0.002);(145.0,0.012);(146.0,0.007);(150.0,0.062);(151.0,0.035);(152.0,0.006);(153.0,0.006);(154.0,0.001);(155.0,0.001);(156.0,0.001);(157.0,0.001);(158.0,0.001);(159.0,0.006);(160.0,0.005);(161.0,0.061);(162.0,0.129);(163.0,0.205);(164.0,0.076);(165.0,0.037);(166.0,0.01);(167.0,0.005);(168.0,0.002);(169.0,0.001);(170.0,0.001);(171.0,0.001);(172.0,0.001);(173.0,0.001);(174.0,0.002);(175.0,0.01);(176.0,0.02);(177.0,0.073);(178.0,0.148);(179.0,1.0);(180.0,0.169);(181.0,0.054);(182.0,0.006);(183.0,0.001);(184.0,0.0);(185.0,0.0);(186.0,0.0);(187.0,0.001);(188.0,0.001);(189.0,0.002);(190.0,0.002);(191.0,0.013);(192.0,0.035);(193.0,0.084);(194.0,0.027);(195.0,0.012);(196.0,0.003);(197.0,0.001);(198.0,0.0);(199.0,0.0);(200.0,0.0);(201.0,0.001);(202.0,0.0);(203.0,0.001);(204.0,0.001);(205.0,0.005);(206.0,0.217);(207.0,0.093);(208.0,0.03);(209.0,0.938);(210.0,0.171);(211.0,0.053);(212.0,0.007);(213.0,0.001);(214.0,0.001);(215.0,0.001);(216.0,0.0);(217.0,0.001);(218.0,0.001);(219.0,0.007);(220.0,0.005);(221.0,0.024);(222.0,0.006);(223.0,0.013);(224.0,0.006);(225.0,0.006);(226.0,0.002);(227.0,0.001);(228.0,0.001);(229.0,0.0);(230.0,0.0);(231.0,0.0);(232.0,0.0);(233.0,0.002);(234.0,0.001);(235.0,0.004);(236.0,0.015);(237.0,0.123);(238.0,0.037);(239.0,0.016);(240.0,0.004);(241.0,0.001);(242.0,0.001);(243.0,0.001);(244.0,0.001);(245.0,0.001);(246.0,0.001);(247.0,0.001);(248.0,0.001);(249.0,0.001);(250.0,0.003);(251.0,0.009);(252.0,0.079);(253.0,0.031);(254.0,0.013);(255.0,0.009);(256.0,0.002);(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);(265.0,0.002);(266.0,0.003);(267.0,0.325);(268.0,0.095);(269.0,0.038);(270.0,0.008);(271.0,0.002);(272.0,0.001);(273.0,0.001);(274.0,0.001);(275.0,0.001);(276.0,0.001);(277.0,0.001);(278.0,0.001);(279.0,0.001);(280.0,0.002);(281.0,0.003);(282.0,0.026);(283.0,0.013);(284.0,0.006);(285.0,0.002);(286.0,0.001);(287.0,0.0);(288.0,0.0);(289.0,0.0);(290.0,0.0);(291.0,0.0);(293.0,0.0);(294.0,0.0);(295.0,0.002);(296.0,0.143);(297.0,0.068);(298.0,0.024);(299.0,0.006);(300.0,0.002);(301.0,0.001);(302.0,0.002);(303.0,0.002);(304.0,0.002);(305.0,0.002);(306.0,0.002);(307.0,0.002);(308.0,0.001);(309.0,0.001);(310.0,0.003);(311.0,0.253);(312.0,0.082);(313.0,0.032);(314.0,0.007);(315.0,0.002);(316.0,0.001);(317.0,0.001);(318.0,0.002);(319.0,0.002);(320.0,0.002);(321.0,0.002);(322.0,0.002);(323.0,0.001);(324.0,0.0);(325.0,0.006);(326.0,0.413);(327.0,0.117);(328.0,0.048);(329.0,0.009);(330.0,0.002);(331.0,0.0);(332.0,0.0);(333.0,0.0);(334.0,0.0);(335.0,0.0);(336.0,0.0);(348.0,0.0);(349.0,0.0);(350.0,0.0);(351.0,0.0);(366.0,0.0);(367.0,0.0)
GC-MS	EI-B	positive	Not Available	View Spectrum	(40.0,8.91);(41.0,23.11);(42.0,19.57);(43.0,19.69);(44.0,10.53);(45.0,17.07);(46.0,1.4);(51.0,1.64);(52.0,5.91);(53.0,8.37);(54.0,20.47);(55.0,11.15);(56.0,6.49);(57.0,13.1);(58.0,5.72);(59.0,1.09);(60.0,4.1);(64.0,1.32);(65.0,1.5);(66.0,2.67);(67.0,2.89);(68.0,5.29);(69.0,12.08);(70.0,12.6);(71.0,12.37);(72.0,3.5);(73.0,4.49);(79.0,1.44);(80.0,3.25);(81.0,7.02);(82.0,7.25);(83.0,6.01);(84.0,2.6);(85.0,2.4);(95.0,1.75);(96.0,1.62);(97.0,3.03);(98.0,6.97);(99.0,11.64);(100.0,3.23);(109.0,2.23);(110.0,3.72);(111.0,4.02);(112.0,2.25);(125.0,1.97);(126.0,7.65);(127.0,14.78);(128.0,4.86);(129.0,1.23);(139.0,1.25);(140.0,9.49);(141.0,51.66);(142.0,99.99);(143.0,9.52);(149.0,1.18);(185.0,3.35);(186.0,16.67);(187.0,32.2);(188.0,3.64)
GC-MS	EI-B	positive	Not Available	View Spectrum	(86.0,0.197275);(87.05,0.411429);(88.05,0.419516);(89.05,5.573978);(90.05,1.567648);(91.05,3.58189);(92.05,0.635077);(93.05,0.432527);(94.0,0.211692);(95.05,0.709275);(96.0,0.236659);(97.0,0.529582);(98.0,0.337934);(99.0,0.783473);(100.0,0.196571);(101.0,0.278857);(102.1,0.319297);(103.05,2.085626);(104.1,6.584264);(105.05,3.785495);(106.1,0.604484);(107.05,0.873846);(108.1,0.149802);(109.1,0.293978);(110.1,0.112176);(111.1,0.239473);(112.1,0.122374);(113.1,0.061187);(114.0,0.056967);(115.0,0.800352);(116.05,0.289055);(117.05,3.094857);(118.1,0.973714);(119.05,2.537846);(120.05,0.571429);(121.0,1.039473);(122.0,0.25178);(123.0,0.32);(124.0,0.082286);(125.0,0.159648);(126.0,0.085099);(127.0,0.067165);(128.0,0.071033);(129.0,0.190593);(130.0,0.118505);(131.1,1.134066);(132.1,0.286242);(133.05,3.38567);(134.05,0.718769);(135.05,4.494769);(136.1,0.872791);(137.1,0.694154);(138.1,0.110418);(139.1,0.03411);(140.6,9.058813);(141.55,1.108396);(142.6,0.090725);(143.6,0.054857);(145.1,0.442374);(146.0,0.25389);(147.05,4.18567);(148.05,8.466989);(149.0,11.697582);(150.1,1.929495);(151.05,1.077099);(152.1,0.177934);(153.1,0.206769);(154.1,0.069626);(155.1,0.07244);(156.1,0.054857);(157.1,0.076308);(158.1,0.061187);(159.1,0.271473);(160.1,0.132571);(161.1,2.569846);(162.1,8.233495);(163.05,14.638418);(164.05,4.757451);(165.05,2.007209);(166.05,0.433934);(167.1,0.193758);(168.1,0.042549);(169.1,0.041846);(170.1,0.078066);(171.1,0.045714);(172.1,0.090374);(173.1,0.056615);(174.1,0.532396);(175.1,0.470154);(176.05,0.438154);(177.1,3.909626);(178.05,4.946637);(179.05,52.811604);(180.05,8.382945);(181.05,2.606769);(182.05,0.277451);(183.1,0.052747);(184.1,0.048527);(185.1,0.028484);(186.1,0.129758);(187.1,0.03411);(188.1,0.109363);(189.1,0.105495);(190.1,0.104791);(191.05,0.619956);(192.05,2.453802);(193.0,6.435868);(194.0,2.04589);(195.05,0.848527);(196.1,0.180747);(197.1,0.101978);(198.1,0.011604);(200.1,0.040088);(201.1,0.053802);(202.1,0.037978);(203.1,0.114989);(204.1,0.097758);(205.0,0.224352);(206.0,11.283341);(207.05,6.756923);(208.05,2.373275);(209.05,100.0);(210.05,17.505758);(211.05,5.276132);(212.05,0.561934);(213.1,0.094945);(215.1,0.022154);(216.1,0.027429);(217.1,0.149451);(217.9,0.138198);(218.9,0.536967);(220.0,0.387868);(221.0,1.957275);(222.05,0.433934);(223.05,1.182593);(224.1,0.368176);(225.0,0.644923);(226.0,0.093538);(227.0,0.05556);(228.0,0.022154);(229.0,0.012659);(230.0,0.013714);(231.0,0.039736);(232.0,0.011956);(233.0,0.140308);(234.0,0.038681);(235.0,0.403692);(236.05,1.581714);(237.0,16.120264);(238.0,3.502769);(239.05,1.719912);(240.1,0.277099);(241.1,0.151209);(242.1,0.013363);(243.1,0.03411);(244.1,0.031297);(245.1,0.023912);(246.1,0.028484);(247.1,0.010549);(248.1,0.040088);(249.1,0.13644);(250.15,0.437802);(251.1,1.148484);(252.1,13.889407);(253.05,4.330901);(254.05,1.723429);(255.05,0.928703);(256.1,0.163868);(257.1,0.087912);(258.1,0.031297);(259.1,0.032352);(260.1,0.005626);(261.1,0.032352);(262.1,0.035165);(263.1,0.029538);(264.1,0.074549);(265.1,0.365363);(266.15,0.598505);(267.1,62.999912);(268.1,15.248879);(269.1,6.167912);(270.05,1.077099);(271.0,0.153319);(272.0,0.045714);(273.0,0.017231);(274.0,0.037275);(275.0,0.033055);(276.0,0.019341);(278.0,0.033407);(279.0,0.127297);(280.0,0.25811);(281.05,0.45011);(282.15,7.311473);(283.1,2.37644);(284.15,0.719473);(285.2,0.176527);(286.2,0.056615);(287.2,0.016176);(288.2,0.007385);(289.2,0.041846);(290.2,0.001055);(291.2,0.053099);(293.2,0.053099);(294.2,0.065407);(295.15,0.466989);(296.1,35.459516);(297.05,9.026813);(298.05,3.858286);(299.1,0.56967);(300.1,0.132571);(301.1,0.056615);(302.1,0.042901);(303.1,0.038681);(304.1,0.023912);(305.1,0.015473);(306.1,0.03411);(307.1,0.050989);(308.1,0.006681);(309.1,0.163516);(310.15,0.557714);(311.1,66.840967);(312.05,16.914286);(313.1,6.408088);(314.0,1.275077);(315.0,0.247912);(316.0,0.053802);(317.0,0.020044);(318.0,0.024615);(319.0,0.02778);(320.0,0.004923);(322.0,0.009143);(323.0,0.02567);(324.0,0.030242);(325.15,0.725451);(326.1,98.939429);(327.1,25.25433);(328.15,10.031473);(329.1,2.083165);(330.15,0.432527);(331.2,0.056615);(332.2,0.009143);(333.2,0.014769);(334.2,0.007385);(335.2,0.010901);(337.2,0.010198);(339.2,0.02778);(340.2,0.013363);(341.2,0.078066);(342.2,0.024967);(343.2,0.020396);(344.2,0.00633);(345.2,0.031648);(346.2,0.035868);(347.2,0.010549);(348.2,0.067165);(349.2,0.014769);(350.2,0.010549);(351.2,0.014418);(352.2,0.00633);(353.2,0.005626);(354.2,0.033055);(355.2,0.011604);(356.2,0.004923);(357.2,0.052044);(359.2,0.026022);(360.2,0.017231);(362.2,0.017231);(370.2,0.037978);(374.2,0.007736);(376.2,0.000703);(377.2,0.033055);(379.2,0.007385);(380.2,0.030242);(382.2,0.031648);(383.2,0.016176);(384.2,0.010549);(386.2,0.00633);(388.2,0.000703);(389.2,0.007736);(391.2,0.009495);(393.2,0.015473);(394.2,0.011604);(395.2,0.026725);(397.2,0.035165);(398.2,0.029538);(399.2,0.041846);(400.2,0.034462);(403.2,0.037978);(404.2,0.032352);(405.2,0.033407);(406.2,0.021099);(408.2,0.014769);(409.2,0.029538);(410.2,0.039736);(412.2,0.029538);(413.2,0.023912);(414.2,0.037978);(415.2,0.018989);(416.2,0.017582);(417.2,0.022857);(418.2,0.009143);(419.2,0.010198);(421.2,0.033055);(422.2,0.041495);(423.2,0.031297);(424.2,0.011604);(425.2,0.006681);(427.2,0.020044);(428.2,0.014769);(429.2,0.037978);(430.2,0.011956);(431.2,0.010198);(432.2,0.005626);(433.2,0.002813);(434.2,0.018286);(435.2,0.019341);(436.2,0.035165);(438.2,0.022154);(439.2,0.018989);(440.2,0.068923);(441.2,0.022154);(442.2,0.014418);(443.2,0.022154);(444.2,0.030242);(447.2,0.013363);(448.2,0.026725);(449.2,0.018286);(450.2,0.00844);(451.2,0.044308);(452.2,0.003868);(453.2,0.022154);(454.2,0.02778);(457.2,0.019341);(458.2,0.029538);(459.2,0.014418);(460.2,0.058725);(461.2,0.020396);(462.2,0.021802);(463.2,0.011604);(464.2,0.031297);(465.2,0.003516);(466.2,0.022857);(467.2,0.024967);(468.2,0.02778);(469.2,0.006681);(471.2,0.063297);(475.2,0.00633);(476.2,0.007736);(478.2,0.047473);(479.2,0.023912);(480.2,0.018989);(481.2,0.009143);(483.2,0.027429);(484.2,0.028484);(486.2,0.018989);(488.2,0.028484);(491.2,0.020044);(492.2,0.00844);(494.2,0.009495);(495.2,0.034462);(496.2,0.015473)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,2.302302);(86.0,0.600601);(87.0,1.401401);(88.0,1.601602);(89.0,16.416416);(90.0,5.405405);(91.0,11.411411);(92.0,3.103103);(93.0,2.702703);(94.0,0.800801);(95.0,2.802803);(96.0,0.800801);(97.0,1.701702);(98.0,0.4004);(99.0,2.702703);(100.0,0.4004);(101.0,1.101101);(102.0,1.401401);(103.0,6.506507);(104.0,12.612613);(105.0,11.111111);(106.0,2.702703);(107.0,3.903904);(108.0,0.700701);(109.0,1.201201);(110.0,0.3003);(111.0,0.900901);(112.0,0.2002);(113.0,0.2002);(115.0,2.602603);(116.0,0.900901);(117.0,5.705706);(118.0,2.402402);(119.0,5.305305);(120.0,2.202202);(121.0,4.004004);(122.0,0.900901);(123.0,1.401401);(124.0,0.2002);(125.0,0.3003);(126.0,0.2002);(127.0,0.1001);(128.0,0.1001);(129.0,0.4004);(130.0,0.1001);(131.0,2.402402);(132.0,0.700701);(133.0,7.607608);(134.0,2.002002);(135.0,16.216216);(136.0,3.103103);(137.0,2.202202);(138.0,0.4004);(139.0,0.2002);(140.0,0.4004);(141.0,4.104104);(142.0,0.4004);(143.0,0.4004);(144.0,0.2002);(145.0,1.301301);(146.0,0.900901);(147.0,8.708709);(148.0,14.214214);(149.0,35.235235);(150.0,7.207207);(151.0,3.903904);(152.0,0.900901);(153.0,0.800801);(154.0,0.2002);(155.0,0.1001);(157.0,0.1001);(158.0,0.1001);(159.0,0.700701);(160.0,0.700701);(161.0,6.206206);(162.0,13.313313);(163.0,21.221221);(164.0,8.208208);(165.0,4.004004);(166.0,1.201201);(167.0,0.600601);(168.0,0.2002);(169.0,0.1001);(170.0,0.1001);(171.0,0.1001);(172.0,0.1001);(173.0,0.1001);(174.0,0.2002);(175.0,1.101101);(176.0,2.202202);(177.0,7.907908);(178.0,15.815816);(179.0,100.0);(180.0,17.617618);(181.0,5.505506);(182.0,0.800801);(183.0,0.2002);(189.0,0.3003);(190.0,0.2002);(191.0,1.501502);(192.0,3.703704);(193.0,9.309309);(194.0,3.103103);(195.0,1.301301);(196.0,0.3003);(197.0,0.1001);(203.0,0.1001);(204.0,0.1001);(205.0,0.600601);(206.0,22.922923);(207.0,10.910911);(208.0,3.303303);(209.0,94.694695);(210.0,17.017017);(211.0,5.205205);(212.0,0.700701);(213.0,0.1001);(215.0,0.1001);(217.0,0.1001);(219.0,0.700701);(220.0,0.500501);(221.0,2.402402);(222.0,0.800801);(223.0,1.301301);(224.0,0.700701);(225.0,0.700701);(226.0,0.2002);(227.0,0.1001);(233.0,0.2002);(234.0,0.1001);(235.0,0.500501);(236.0,1.601602);(237.0,10.610611);(238.0,4.304304);(239.0,1.701702);(240.0,0.500501);(241.0,0.2002);(242.0,0.1001);(243.0,0.1001);(244.0,0.1001);(245.0,0.1001);(246.0,0.1001);(247.0,0.1001);(248.0,0.1001);(249.0,0.2002);(250.0,0.3003);(251.0,1.001001);(252.0,8.208208);(253.0,3.303303);(254.0,2.102102);(255.0,1.101101);(256.0,0.4004);(265.0,0.2002);(266.0,0.4004);(267.0,36.336336);(268.0,11.911912);(269.0,4.704705);(270.0,1.101101);(271.0,0.3003);(272.0,0.1001);(273.0,0.1001);(274.0,0.1001);(275.0,0.1001);(276.0,0.2002);(277.0,0.2002);(278.0,0.2002);(279.0,0.2002);(280.0,0.3003);(281.0,0.4004);(282.0,2.802803);(283.0,1.501502);(284.0,1.301301);(285.0,0.500501);(286.0,0.2002);(295.0,0.3003);(296.0,15.815816);(297.0,10.11011);(298.0,3.403403);(299.0,1.001001);(300.0,0.2002);(301.0,0.1001);(302.0,0.2002);(303.0,0.3003);(304.0,0.3003);(305.0,0.2002);(306.0,0.3003);(307.0,0.3003);(308.0,0.2002);(309.0,0.1001);(310.0,0.600601);(311.0,30.530531);(312.0,12.012012);(313.0,4.504505);(314.0,1.101101);(315.0,0.3003);(316.0,0.1001);(317.0,0.2002);(318.0,0.2002);(319.0,0.1001);(320.0,0.2002);(321.0,0.2002);(322.0,0.1001);(323.0,0.1001);(325.0,0.900901);(326.0,48.848849);(327.0,15.015015);(328.0,5.905906);(329.0,1.201201);(330.0,0.3003)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.02);(71.0,0.022);(72.0,0.065);(76.0,0.1);(77.0,0.186);(78.0,0.068);(79.0,0.033);(80.0,0.005);(81.0,0.01);(82.0,0.026);(83.0,0.027);(84.0,0.008);(85.0,0.02);(86.0,0.004);(87.0,0.012);(88.0,0.013);(89.0,0.149);(90.0,0.05);(91.0,0.109);(92.0,0.026);(93.0,0.023);(94.0,0.007);(95.0,0.027);(96.0,0.006);(97.0,0.014);(98.0,0.003);(99.0,0.025);(100.0,0.003);(101.0,0.01);(102.0,0.013);(103.0,0.059);(104.0,0.126);(105.0,0.105);(106.0,0.024);(107.0,0.036);(108.0,0.006);(109.0,0.011);(110.0,0.002);(111.0,0.006);(112.0,0.001);(113.0,0.002);(114.0,0.001);(115.0,0.024);(116.0,0.008);(117.0,0.057);(118.0,0.022);(119.0,0.052);(120.0,0.021);(121.0,0.037);(122.0,0.008);(123.0,0.013);(124.0,0.002);(125.0,0.003);(126.0,0.001);(127.0,0.001);(128.0,0.001);(129.0,0.003);(130.0,0.002);(131.0,0.024);(132.0,0.007);(133.0,0.072);(134.0,0.019);(135.0,0.159);(136.0,0.027);(137.0,0.021);(138.0,0.003);(139.0,0.002);(140.0,0.003);(141.0,0.026);(142.0,0.002);(143.0,0.003);(144.0,0.002);(145.0,0.012);(146.0,0.007);(150.0,0.062);(151.0,0.035);(152.0,0.006);(153.0,0.006);(154.0,0.001);(155.0,0.001);(156.0,0.001);(157.0,0.001);(158.0,0.001);(159.0,0.006);(160.0,0.005);(161.0,0.061);(162.0,0.129);(163.0,0.205);(164.0,0.076);(165.0,0.037);(166.0,0.01);(167.0,0.005);(168.0,0.002);(169.0,0.001);(170.0,0.001);(171.0,0.001);(172.0,0.001);(173.0,0.001);(174.0,0.002);(175.0,0.01);(176.0,0.02);(177.0,0.073);(178.0,0.148);(179.0,1.0);(180.0,0.169);(181.0,0.054);(182.0,0.006);(183.0,0.001);(184.0,0.0);(185.0,0.0);(186.0,0.0);(187.0,0.001);(188.0,0.001);(189.0,0.002);(190.0,0.002);(191.0,0.013);(192.0,0.035);(193.0,0.084);(194.0,0.027);(195.0,0.012);(196.0,0.003);(197.0,0.001);(198.0,0.0);(199.0,0.0);(200.0,0.0);(201.0,0.001);(202.0,0.0);(203.0,0.001);(204.0,0.001);(205.0,0.005);(206.0,0.217);(207.0,0.093);(208.0,0.03);(209.0,0.938);(210.0,0.171);(211.0,0.053);(212.0,0.007);(213.0,0.001);(214.0,0.001);(215.0,0.001);(216.0,0.0);(217.0,0.001);(218.0,0.001);(219.0,0.007);(220.0,0.005);(221.0,0.024);(222.0,0.006);(223.0,0.013);(224.0,0.006);(225.0,0.006);(226.0,0.002);(227.0,0.001);(228.0,0.001);(229.0,0.0);(230.0,0.0);(231.0,0.0);(232.0,0.0);(233.0,0.002);(234.0,0.001);(235.0,0.004);(236.0,0.015);(237.0,0.123);(238.0,0.037);(239.0,0.016);(240.0,0.004);(241.0,0.001);(242.0,0.001);(243.0,0.001);(244.0,0.001);(245.0,0.001);(246.0,0.001);(247.0,0.001);(248.0,0.001);(249.0,0.001);(250.0,0.003);(251.0,0.009);(252.0,0.079);(253.0,0.031);(254.0,0.013);(255.0,0.009);(256.0,0.002);(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);(265.0,0.002);(266.0,0.003);(267.0,0.325);(268.0,0.095);(269.0,0.038);(270.0,0.008);(271.0,0.002);(272.0,0.001);(273.0,0.001);(274.0,0.001);(275.0,0.001);(276.0,0.001);(277.0,0.001);(278.0,0.001);(279.0,0.001);(280.0,0.002);(281.0,0.003);(282.0,0.026);(283.0,0.013);(284.0,0.006);(285.0,0.002);(286.0,0.001);(287.0,0.0);(288.0,0.0);(289.0,0.0);(290.0,0.0);(291.0,0.0);(293.0,0.0);(294.0,0.0);(295.0,0.002);(296.0,0.143);(297.0,0.068);(298.0,0.024);(299.0,0.006);(300.0,0.002);(301.0,0.001);(302.0,0.002);(303.0,0.002);(304.0,0.002);(305.0,0.002);(306.0,0.002);(307.0,0.002);(308.0,0.001);(309.0,0.001);(310.0,0.003);(311.0,0.253);(312.0,0.082);(313.0,0.032);(314.0,0.007);(315.0,0.002);(316.0,0.001);(317.0,0.001);(318.0,0.002);(319.0,0.002);(320.0,0.002);(321.0,0.002);(322.0,0.002);(323.0,0.001);(324.0,0.0);(325.0,0.006);(326.0,0.413);(327.0,0.117);(328.0,0.048);(329.0,0.009);(330.0,0.002);(331.0,0.0);(332.0,0.0);(333.0,0.0);(334.0,0.0);(335.0,0.0);(336.0,0.0);(348.0,0.0);(349.0,0.0);(350.0,0.0);(351.0,0.0);(366.0,0.0);(367.0,0.0)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,2.102102);(86.0,0.2002);(87.0,0.900901);(88.0,1.301301);(89.0,18.818819);(90.0,5.605606);(91.0,14.114114);(92.0,2.902903);(93.0,2.902903);(94.0,0.900901);(95.0,3.203203);(96.0,0.4004);(97.0,1.201201);(98.0,0.2002);(99.0,2.302302);(100.0,0.3003);(101.0,0.900901);(102.0,1.401401);(103.0,6.306306);(104.0,13.913914);(105.0,11.411411);(106.0,2.602603);(107.0,3.503504);(108.0,0.600601);(109.0,1.101101);(110.0,0.1001);(111.0,0.2002);(112.0,0.1001);(113.0,0.1001);(115.0,2.002002);(116.0,0.800801);(117.0,5.505506);(118.0,1.901902);(119.0,5.605606);(120.0,2.202202);(121.0,3.703704);(122.0,0.4004);(123.0,1.101101);(124.0,0.2002);(125.0,0.1001);(129.0,0.3003);(130.0,0.3003);(131.0,2.202202);(132.0,0.3003);(133.0,6.706707);(134.0,1.601602);(135.0,17.817818);(136.0,2.602603);(137.0,2.002002);(138.0,0.4004);(140.0,0.2002);(141.0,2.102102);(145.0,1.101101);(146.0,0.4004);(147.0,7.507508);(148.0,10.11011);(149.0,35.635636);(150.0,5.705706);(151.0,3.503504);(152.0,0.2002);(153.0,0.1001);(159.0,0.600601);(160.0,0.2002);(161.0,5.605606);(162.0,12.812813);(163.0,21.221221);(164.0,7.407407);(165.0,3.303303);(166.0,1.001001);(167.0,0.4004);(169.0,0.1001);(175.0,0.900901);(176.0,2.102102);(177.0,6.706707);(178.0,15.215215);(179.0,100.0);(180.0,15.315315);(181.0,4.704705);(182.0,0.3003);(189.0,0.2002);(191.0,1.101101);(192.0,3.303303);(193.0,8.308308);(194.0,2.802803);(195.0,0.900901);(196.0,0.1001);(199.0,0.1001);(200.0,0.2002);(204.0,0.1001);(205.0,0.3003);(206.0,23.523524);(207.0,9.309309);(208.0,2.402402);(209.0,91.791792);(210.0,14.914915);(211.0,4.304304);(212.0,0.3003);(219.0,0.4004);(220.0,0.2002);(221.0,1.501502);(222.0,0.2002);(223.0,1.101101);(224.0,0.700701);(225.0,0.2002);(230.0,0.1001);(233.0,0.1001);(234.0,0.2002);(235.0,0.2002);(236.0,1.801802);(237.0,11.411411);(238.0,2.802803);(239.0,1.401401);(240.0,0.3003);(245.0,0.1001);(250.0,0.4004);(251.0,0.4004);(252.0,8.608609);(253.0,3.303303);(254.0,1.301301);(255.0,0.700701);(256.0,0.1001);(260.0,0.1001);(262.0,0.1001);(265.0,0.4004);(266.0,0.3003);(267.0,36.436436);(268.0,8.908909);(269.0,3.603604);(270.0,0.700701);(271.0,0.1001);(275.0,0.1001);(276.0,0.1001);(280.0,0.2002);(281.0,0.1001);(282.0,2.802803);(283.0,1.201201);(284.0,0.500501);(285.0,0.1001);(289.0,0.1001);(293.0,0.1001);(295.0,0.2002);(296.0,18.418418);(297.0,5.505506);(298.0,1.801802);(301.0,0.1001);(304.0,0.1001);(305.0,0.1001);(306.0,0.1001);(307.0,0.1001);(309.0,0.3003);(310.0,0.700701);(311.0,30.530531);(312.0,8.308308);(313.0,3.103103);(314.0,1.001001);(315.0,0.2002);(316.0,0.1001);(317.0,0.1001);(319.0,0.1001);(321.0,0.1001);(322.0,0.1001);(325.0,1.401401);(326.0,38.238238);(327.0,10.510511);(328.0,3.803804);(329.0,0.800801);(330.0,0.1001);(332.0,0.1001);(344.0,0.1001);(371.0,0.1001);(378.0,0.1001);(385.0,0.1001);(402.0,0.1001);(404.0,0.1001);(416.0,0.1001);(419.0,0.1001);(425.0,0.1001);(426.0,0.1001);(431.0,0.2002);(439.0,0.1001);(458.0,0.1001);(460.0,0.1001);(464.0,0.1001);(469.0,0.1001);(476.0,0.1001);(482.0,0.1001);(485.0,0.1001);(489.0,0.1001)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,2.690757506);(49.00727602,1.494127953);(51.02292522,1.723895234);(53.00219012,1.779408323);(55.01783932,1.925246758);(57.03348852,1.566273488);(79.01783932,1.35335852);(105.0334885,1.973411805);(107.0491377,3.376868657);(109.0284026,1.834067512);(109.0647869,2.273917285);(121.0284026,3.087554083);(122.0362272,3.361897946);(123.0440518,5.745392833);(134.0362272,1.737144233);(135.0440518,4.141520183);(136.0518764,7.525437894);(137.059701,13.14601702);(138.0675256,6.66092803);(139.0389659,1.590459984);(150.0311413,1.400958536);(151.0389659,1.915770012);(152.0467905,2.132253951);(153.0546151,1.901255565);(154.0624397,1.502526675);(164.0467905,3.948460575);(165.0546151,4.143083351);(166.0260554,1.456282977);(167.03388,3.315541681);(181.0495292,1.908123092);(182.0573538,7.38805834)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.03115062,1.232250908);(71.03115062,0.7374177522);(73.01041552,1.207936893);(73.04679982,9.919039309);(74.04796012,0.848734862);(75.02606472,3.666884675);(75.06244902,0.7891390546);(89.04171392,5.765406277);(90.04953852,1.490169671);(91.05736312,1.286123275);(113.0417139,0.8867102768);(115.0573631,1.076101389);(117.036628,1.221272104);(137.059701,1.734304334);(179.0886615,0.8295640475);(193.0679264,1.74945284);(195.0835756,2.458510904);(208.0914002,0.871196488);(209.0992248,3.708883531);(210.1015429,0.6567229449);(210.1070494,0.8392482774);(225.0941389,0.8574288292);(237.0941389,3.047569702);(253.089053,2.408200639);(254.0968776,1.607918935);(255.1047022,1.320072431);(267.0867151,0.9173023415);(281.1023643,0.9566108432);(310.105103,1.088208413);(311.1129276,5.561903568);(312.1148676,1.462410953)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(44.99710422,1.741221726);(49.00727602,0.9589752302);(51.02292522,1.100991161);(53.00219012,1.175432433);(53.03857442,0.8982391317);(55.01783932,1.26690509);(57.03348852,1.034687358);(79.01783932,0.8744840344);(105.0334885,1.09665181);(107.0491377,2.016545676);(109.0284026,1.20373159);(109.0647869,1.240212287);(121.0284026,2.009519392);(122.0362272,2.17757011);(123.0440518,3.588549319);(134.0362272,1.125183875);(135.0440518,2.050937401);(136.0518764,4.876958563);(137.059701,8.963541082);(138.0675256,4.316124488);(139.0389659,1.027661657);(151.0389659,0.9203714097);(152.0467905,1.050588483);(153.0546151,0.9560209931);(154.0624397,0.9907422971);(164.0467905,3.176987641);(165.0546151,1.774881729);(166.0260554,0.9449932531);(167.03388,2.152715749);(181.0495292,1.235930382);(182.0573538,4.858217319)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,1.231498653);(27.02292522,1.186619985);(44.99710422,0.9487103766);(55.01783932,0.7965653913);(57.03348852,1.094211719);(59.04913772,0.7983826419);(73.04679982,6.763224472);(89.04171392,0.813183692);(97.02840262,0.8440328296);(111.0440518,0.7914957578);(113.0417139,0.8502285803);(115.0573631,0.9428065492);(127.0573631,0.7642922227);(137.059701,1.665070746);(153.0546151,1.063821677);(181.0495292,2.058791669);(182.0573538,1.14047082);(183.0651784,0.9920026817);(193.0679264,2.125105567);(195.0835756,4.042414957);(208.0914002,1.570284019);(209.0992248,3.367216803);(210.1070494,1.251457997);(211.0784897,1.380017281);(221.0628405,0.8681598139);(224.0863143,0.6997377032);(237.0941389,1.956202873);(238.0655792,1.183372535);(239.0734038,4.464708057);(240.0757232,0.7925630031);(254.0968776,1.307550798)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.307505872);(57.01550142,0.7973622213);(57.03348852,0.7719182654);(59.03115062,1.225701948);(71.03115062,0.9891051529);(73.01041552,1.150087757);(73.04679982,9.616860283);(74.04796012,0.82287854);(75.02606472,4.503186869);(75.06244902,0.7696744707);(89.04171392,6.116980276);(90.04953852,2.040001459);(91.05736312,1.725088873);(107.0491377,1.295618915);(109.0647869,1.256908085);(117.036628,1.401108476);(122.0362272,0.8881002208);(123.0440518,1.800238957);(135.0440518,1.776683817);(136.0518764,1.866868742);(137.059701,6.715996762);(138.0675256,2.302480315);(139.0753502,0.8437158936);(165.0546151,3.475225688);(181.0495292,1.625008999);(182.0573538,1.564091221);(183.0651784,1.022144087);(238.0655792,1.068944543);(239.0734038,4.335305213);(240.0757232,0.7695917571);(254.0968776,1.220410492)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,0.9345510967);(27.02292522,1.051571019);(47.01275342,0.7905272587);(55.05422362,0.9533960877);(57.03348852,1.014583035);(57.06987282,2.620474184);(97.02840262,0.7483280479);(111.0260647,0.9122737526);(111.0440518,1.062056002);(113.0417139,1.163389437);(115.0937474,1.288601979);(137.059701,1.583808163);(153.0546151,1.106457449);(181.0495292,1.860868896);(182.0573538,0.9985565794);(183.0651784,1.064531015);(193.0679264,3.494191772);(195.0471913,0.9337457544);(195.0835756,6.381429067);(196.0858164,1.056596152);(197.0992248,0.8331007391);(209.0628405,1.156136089);(221.0628405,0.9706495297);(225.0577546,2.471455989);(237.1305232,0.8457389856);(239.0734038,4.419654486);(240.0757232,0.7845652139);(240.0812284,1.766486558);(241.089053,1.710883579);(251.1461724,1.339859523);(281.1203514,2.965055589)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.00219012,0.9602687928);(43.01783932,1.150381978);(55.01783932,0.8021028565);(55.05422362,1.287630139);(57.01550142,0.9630287875);(57.03348852,0.9787381436);(57.06987282,2.675241857);(59.03115062,2.813564279);(73.01041552,2.658331678);(75.02606472,9.53255649);(76.03388932,0.9865737135);(77.04171392,2.84045635);(115.0937474,0.9288407834);(117.0730123,1.957408098);(123.0440518,0.9630173962);(131.0886615,1.650995678);(135.0440518,0.9504168413);(136.0518764,1.124065341);(137.059701,3.744280649);(138.0675256,1.23168571);(165.0546151,2.339931527);(181.0495292,1.343186349);(182.0573538,1.673091921);(183.0651784,1.098386876);(225.0577546,1.789011354);(238.0655792,0.8432603432);(239.0734038,4.184877577);(240.0812284,2.040003365);(241.089053,1.12391304);(280.1125268,0.8886643754);(281.1203514,1.676233319)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.6905614367);(57.03348852,0.7040096003);(57.06987282,2.113354228);(59.03115062,0.7167942037);(73.01041552,1.12093329);(75.02606472,3.885800078);(77.04171392,1.347970898);(115.0937474,2.411780298);(131.0886615,4.562467502);(137.059701,0.9648174516);(193.0679264,1.618565973);(195.0835756,3.492345467);(223.0784897,1.2926564);(239.0734038,3.7219392);(251.1461724,1.264924682);(279.1410865,0.9768175839);(295.0816292,2.066998374);(297.0972784,6.84301353);(297.1516498,1.147444389);(298.0991502,1.720604386);(299.0966756,0.7090664035);(299.1129276,1.913853491);(323.1493119,0.7830388683);(339.144226,1.890242703);(353.1598752,3.394340723);(354.1619881,1.009529263);(354.1676998,0.8602665553);(355.1755244,1.263318899);(394.1989982,0.8026763733);(395.2068228,2.608152037);(396.2090727,0.8656386256)
LC-MS/MS	Quattro_QQQ	Negative	low	View Spectrum	(122.208,17.663);(137.199,100.0);(181.17,24.457)
LC-MS/MS	Quattro_QQQ	Negative	med	View Spectrum	(77.371,54.124);(94.255,26.031);(105.272,12.178);(107.112,5.541);(108.079,5.799);(122.045,100.0);(122.598,7.603);(137.097,26.546)
LC-MS/MS	Quattro_QQQ	Negative	high	View Spectrum	(41.652,10.76);(45.578,8.312);(51.546,9.665);(65.439,22.165);(77.363,35.309);(79.288,7.281);(93.32,100.0);(94.583,8.441);(105.24,5.477);(108.188,13.338);(120.969,51.546);(121.639,69.072);(136.38,6.379);(137.3,16.302);(181.201,8.634)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(44.7,0.001001001);(49.0,0.002002002);(59.0,0.012012012);(73.0,0.002002002);(74.6,0.001001001);(89.2,0.001001001);(91.9,0.001001001);(92.8,0.007007007);(94.7,0.001001001);(99.1,0.005005005);(104.6,0.001001001);(107.9,0.002002002);(108.8,0.001001001);(113.1,0.001001001);(118.9,0.001001001);(121.1,0.006006006);(122.4,0.004004004);(122.9,0.002002002);(123.9,0.003003003);(124.2,0.002002002);(136.0,0.013013013);(137.1,1.0);(141.0,0.001001001);(144.8,0.001001001);(150.8,0.008008008);(166.0,0.001001001);(181.1,0.977977978);(199.6,0.001001001)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(44.7,0.005005005);(49.2,0.038038038);(59.1,0.1281281281);(66.9,0.013013013);(72.8,0.005005005);(77.0,0.006006006);(78.9,0.003003003);(85.0,0.003003003);(89.2,0.006006006);(91.4,0.001001001);(93.4,0.003003003);(99.2,0.018018018);(105.1,0.013013013);(107.2,0.008008008);(108.8,0.004004004);(111.0,0.004004004);(119.1,0.005005005);(120.7,0.017017017);(122.1,0.3763763764);(136.0,0.01001001);(137.1,1.0);(166.3,0.004004004);(181.1,0.2492492492)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(44.9,0.005005005);(49.0,0.0850850851);(59.4,0.5395395395);(65.1,0.045045045);(67.1,0.6036036036);(77.0,0.0740740741);(78.7,0.032032032);(92.8,0.019019019);(93.7,0.029029029);(94.1,0.026026026);(105.1,0.042042042);(107.4,0.019019019);(107.9,0.019019019);(109.3,0.0500500501);(111.1,0.032032032);(121.1,0.0500500501);(122.1,1.0);(135.2,0.011011011);(137.0,0.6716716717)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(49.0,0.0900900901);(58.8,0.3473473473);(64.8,0.032032032);(67.0,1.0);(78.6,0.039039039);(80.7,0.011011011);(89.3,0.011011011);(92.7,0.021021021);(94.3,0.025025025);(106.7,0.014014014);(108.3,0.021021021);(109.9,0.011011011);(119.8,0.021021021);(121.3,0.1111111111);(121.9,0.1471471471);(137.0,0.0860860861)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(40.9,0.0760760761);(49.1,0.1011011011);(59.2,0.1921921922);(67.1,1.0);(78.8,0.0560560561);(93.0,0.2172172172);(106.4,0.015015015);(120.8,0.0960960961)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(44.7,0.03199);(49.0,0.223928);(59.0,1.202815);(73.0,0.191939);(74.6,0.044786);(89.2,0.102367);(91.9,0.083173);(92.8,0.722969);(94.7,0.019194);(99.1,0.486244);(104.6,0.019194);(107.9,0.172745);(108.8,0.121561);(113.1,0.044786);(118.9,0.108765);(121.1,0.556622);(122.4,0.435061);(122.9,0.179143);(123.9,0.268714);(124.2,0.172745);(136.0,1.317978);(137.1,100.0);(141.0,0.147153);(144.8,0.06398);(150.8,0.81254);(166.0,0.057582);(181.1,97.818298);(199.6,0.03199)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(44.7,0.53554);(49.2,3.846154);(59.1,12.804284);(66.9,1.314508);(72.8,0.53554);(77.0,0.584226);(78.9,0.292113);(85.0,0.292113);(89.2,0.632911);(91.4,0.097371);(93.4,0.292113);(99.2,1.801363);(105.1,1.314508);(107.2,0.827653);(108.8,0.389484);(111.0,0.389484);(119.1,0.53554);(120.7,1.655307);(122.1,37.682571);(136.0,1.022395);(137.1,100.0);(166.3,0.438169);(181.1,24.926972)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(44.9,0.529101);(49.0,8.465608);(59.4,53.968254);(65.1,4.497354);(67.1,60.31746);(77.0,7.407407);(78.7,3.174603);(92.8,1.851852);(93.7,2.910053);(94.1,2.645503);(105.1,4.232804);(107.4,1.851852);(107.9,1.851852);(109.3,5.026455);(111.1,3.174603);(121.1,5.026455);(122.1,100.0);(135.2,1.058201);(137.0,67.195767)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(49.0,8.960573);(58.8,34.767025);(64.8,3.225806);(67.0,100.0);(78.6,3.942652);(80.7,1.075269);(89.3,1.075269);(92.7,2.150538);(94.3,2.508961);(106.7,1.433692);(108.3,2.150538);(109.9,1.075269);(119.8,2.150538);(121.3,11.111111);(121.9,14.695341);(137.0,8.602151)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(40.9,7.575758);(49.1,10.10101);(59.2,19.191919);(67.1,100.0);(78.8,5.555556);(93.0,21.717172);(106.4,1.515152);(120.8,9.59596)
LC-MS/MS	Linear Ion Trap	negative	Not Available	View Spectrum	(78.853227,1.776602);(106.930882,0.606353);(121.936227,1.968616);(135.939094,1.274047);(136.958818,100.0);(150.953387,0.809487);(152.952309,0.558551);(165.891117,1.516242)
LC-MS/MS	Linear Ion Trap	negative	Not Available	View Spectrum	(104.948084,0.553811);(106.964843,0.768673);(121.955542,2.622543);(135.982513,1.163524);(136.958669,100.0);(150.942452,0.653579);(165.898705,1.016732)
LC-MS/MS	Not Available	negative	Not Available	View Spectrum	(52.298351,0.225248);(73.537811,0.303391);(79.017326,0.245855);(95.048737,0.947498);(105.033211,1.051951);(107.012581,0.301819);(107.048889,3.355373);(108.020287,0.999093);(109.028519,0.343533);(109.039062,0.318741);(115.01429,0.303678);(117.62532,0.230684);(120.380486,0.227536);(121.028221,4.750652);(122.036049,56.562488);(123.008034,0.371064);(123.044914,4.890151);(124.015236,1.703542);(125.02314,0.385012);(127.985863,0.233019);(134.023865,0.413667);(135.007706,1.676127);(136.015381,5.934545);(136.052078,1.26257);(137.023361,2.423212);(137.034637,7.134042);(137.059631,100.0);(138.063034,4.685864);(144.842102,0.255692);(150.4944,0.25825);(151.039566,0.384136);(153.018311,0.514787);(154.026047,1.744723);(155.035278,0.376636);(155.046188,0.256436);(165.005646,0.480851);(166.014023,1.862285);(166.026184,0.296589);(180.040741,0.937605);(180.988129,0.457218);(181.001648,0.369042);(181.025024,11.488944);(181.049713,20.048826);(182.008484,0.539366);(182.027573,0.425221);(182.053314,0.417801)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(79.0536,5.41);(81.0327,9.77);(91.0543,2.78);(93.0335,1.01);(94.0408,100.0);(109.0279,1.57);(122.0359,11.17);(123.0394,1.24);(137.0592,5.57)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(79.01882,43.5);(93.03825,35.4);(121.02795,13.9);(122.03824,100.0);(138.03221,46.9);(169.97181,10.3)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(55.93634,1.1);(56.94539,18.5);(69.03806,1.5);(79.05811,2.4);(91.05817,1.5);(94.04437,10.7);(97.97213,31.4);(98.97204,1.4);(99.93924,1.5);(100.93604,6.1);(107.05195,1.1);(109.06811,2.9);(122.03997,17.9);(137.06371,100.0);(138.06496,1.6);(151.04207,1.5)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(81.0693,1.03);(91.0538,1.91);(94.0405,5.38);(109.028,4.13);(122.0362,7.75);(137.0595,100.0);(138.0622,8.13)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(137.06,100.0);(138.0631,10.85);(182.0574,16.5);(183.0644,6.2)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(56.94555,1.8);(77.04137,1.2);(97.97246,19.5);(122.0403,2.7);(137.0635,100.0);(141.96261,9.8)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.02465,2.7);(40.03308,2.1);(41.04107,4.9);(43.01946,4.2);(45.03586,1.8);(51.02513,12.9);(51.94228,3.4);(53.0403,5.0);(55.02085,4.3);(55.93755,8.0);(56.94504,100.0);(57.94462,1.9);(59.93337,2.4);(60.98855,4.8);(63.02625,2.6);(65.04132,10.2);(66.04911,83.0);(67.93922,4.0);(72.94053,8.3);(77.04225,27.5);(79.05784,6.5);(81.03717,13.5);(82.96664,1.3);(91.05786,1.8);(93.03631,1.7);(94.04472,96.9);(95.36188,1.3);(100.93412,1.3);(105.03558,5.3);(109.03033,2.4);(122.03969,31.8);(137.06396,12.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(51.01695,19.7);(65.03232,21.6);(66.04153,47.4);(77.03282,24.4);(81.02644,11.4);(94.03409,100.0);(122.02946,28.4);(137.05251,15.3)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(80.96439,1.6);(105.03601,2.5);(107.05047,2.9);(122.03765,50.9);(137.06123,100.0);(137.56277,2.5);(181.05171,15.5)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(77.03936,15.2);(84.59231,1.9);(94.04367,5.4);(105.03486,4.0);(121.02864,3.5);(122.03797,100.0);(122.62809,1.6);(136.05451,9.8);(137.06232,31.9)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(66.0396,12.4);(79.046,5.1);(94.03687,6.6);(97.05759,3.4);(113.04347,12.1);(119.03909,2.6);(122.02981,12.2);(137.05252,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(59.01347,63.4);(65.04053,91.39);(77.04385,73.92);(92.0257,59.09);(121.0286,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(122.03817,52.7);(123.04313,4.0);(137.05894,100.0);(166.02129,2.9);(181.05,42.9)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(95.03822,3.3);(95.08257,3.6);(109.0596,2.3);(137.05314,100.0);(139.99291,1.6);(183.05628,60.7)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(121.03145,100.0);(150.53156,9.2)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(38.44499,3.3);(95.15407,2.3);(105.07179,1.6);(120.0202,21.3);(121.03172,33.9);(122.03575,100.0);(122.5692,3.7);(137.05837,47.6);(166.03605,3.2);(181.04274,3.9)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(121.02364,50.3);(122.03397,100.0);(137.06285,75.45)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(59.01347,5.88);(77.04082,9.18);(122.0407,87.1);(137.0641,100.0);(181.0556,25.92)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(94.043,34.32);(122.0407,100.0);(137.0641,73.46)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(77.0391,24.19);(94.0429,18.29);(95.0511,9.14);(108.0219,10.32);(109.0302,4.13);(122.0384,84.96);(123.0461,4.42);(137.0613,100.0);(153.0567,5.31);(181.0509,25.07)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(109.0298,1.14);(122.0377,2.93);(136.0164,1.04);(137.0612,16.16);(151.0402,1.8);(181.0514,100.0)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(19.01838972,0.1168284448);(44.99765427,0.0436438529);(55.01838972,0.0852781457);(57.03403978,0.0639233794);(67.01838972,0.0709718296);(71.01330434,0.0952662754);(73.0289544,0.0833432709);(85.0289544,0.0426459416);(99.04460446,0.0461755325);(107.0496898,0.1703103092);(109.0289544,0.0730400191);(109.0653399,0.0157499432);(111.0446045,0.1208875948);(113.0602545,0.0283551549);(123.0446045,0.190504454);(125.023869,0.0315960462);(127.0395191,0.0624335196);(129.0551691,0.0770687495);(133.0289544,0.6284519205);(135.0446045,0.7259069063);(137.0602545,10.74903159);(139.0395191,0.0302425146);(139.0759046,1.115946136);(141.0551691,0.0353892855);(149.023869,0.4314756904);(151.0395191,0.5597283471);(153.0551691,0.3398000444);(157.0500838,0.0162125025);(165.0551691,61.88556395);(167.0344337,0.1813785399);(183.0657338,21.88285011)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(51.0234751,0.3703247344);(55.01838972,0.1578179612);(57.03403978,0.2669003845);(59.04968984,0.1888336282);(67.01838972,0.2537818495);(71.01330434,0.138620699);(79.01838972,0.2116868393);(81.03403978,0.4098879352);(83.04968984,0.175903453);(85.0289544,0.1571097282);(93.03403978,0.1383135454);(95.01330434,0.1961528588);(97.0289544,0.1732524318);(107.0496898,5.926531372);(109.0289544,0.2388207421);(109.0653399,0.871538186);(111.0446045,0.3372263306);(123.0446045,0.8904774784);(125.023869,0.1273441344);(127.0395191,0.1699051773);(129.0551691,0.1100899102);(133.0289544,2.803272773);(135.0446045,3.652255873);(137.0602545,39.1982084);(139.0759046,3.134296617);(149.023869,0.4942458085);(151.0395191,1.074958591);(153.0551691,1.287030364);(165.0551691,28.01981449);(167.0344337,0.2663268705);(183.0657338,8.559070831)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,0.8865317115);(44.99765427,0.6726365038);(51.0234751,6.915569957);(55.01838972,1.789610893);(57.03403978,1.026091149);(67.01838972,2.988778352);(67.05477522,0.5597879711);(71.01330434,1.151814794);(79.01838972,2.476591272);(81.03403978,2.405141253);(83.04968984,0.7030810511);(85.0289544,0.7575451165);(93.03403978,3.655192487);(95.01330434,0.503728591);(107.0133043,0.5329817172);(107.0496898,15.83180204);(109.0289544,0.9269547965);(109.0653399,1.312470102);(111.0446045,2.61707529);(121.0289544,0.7932044071);(123.0446045,8.043203602);(133.0289544,3.925867338);(135.0446045,5.28249904);(137.0602545,17.76924113);(139.0759046,1.524319168);(149.023869,3.989408065);(151.0395191,1.090511198);(153.0551691,0.605684796);(165.0551691,7.438159708);(167.0344337,1.330770382);(183.0657338,0.4937461232)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(15.0234751,0.0426182828);(17.00273965,0.1741245288);(31.01838972,0.2007911953);(41.00273965,0.0597928631);(44.99765427,0.1811960435);(55.01838972,0.2191050799);(57.03403978,0.0921012242);(59.04968984,0.0253615446);(65.03912516,0.0227143285);(71.01330434,0.036400363);(95.01330434,0.0201310889);(95.04968984,0.0272032078);(97.0289544,0.1605857827);(105.0340398,0.2410384786);(107.0496898,0.2487117229);(109.0289544,0.0499465716);(121.0289544,2.963911487);(125.023869,0.0989556225);(127.0395191,0.0258539178);(133.0289544,0.143558022);(135.0446045,0.994673594);(137.0602545,27.18590761);(139.0395191,0.0808274493);(147.008219,0.1309513027);(149.023869,0.2664487794);(151.0395191,0.2507706345);(153.0187836,0.0169425111);(155.0344337,0.1090597848);(163.0395191,13.53663629);(165.0187836,0.6240958095);(181.0500838,51.76958488)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,0.2293943278);(31.01838972,0.1989691262);(44.99765427,1.114387228);(55.01838972,0.3519626488);(65.03912516,0.2309752081);(71.01330434,0.164010751);(81.03403978,0.3918218434);(91.01838972,0.1445264094);(92.99765427,0.1527052641);(95.01330434,0.118946798);(95.04968984,0.4220405156);(105.0340398,1.629185315);(107.0133043,0.1971822993);(107.0496898,1.292057758);(109.0289544,0.4529225874);(121.0289544,11.02985032);(123.008219,0.4769685969);(125.023869,0.4220627168);(131.0133043,0.208321836);(133.0289544,2.010301242);(135.0446045,1.912009446);(137.0602545,18.84474712);(139.0395191,0.7256140479);(147.008219,1.054319896);(149.023869,1.186442183);(151.0395191,0.9436287433);(153.0187836,0.1688941924);(155.0344337,0.2356561077);(163.0395191,22.21073216);(165.0187836,5.196319845);(181.0500838,26.28304347)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,2.446878916);(44.99765427,2.569870982);(53.00273965,0.8371220337);(55.01838972,3.611547749);(59.01330434,2.587882682);(65.03912516,1.031932964);(71.01330434,0.8572779109);(79.01838972,1.083386662);(81.03403978,0.8247658762);(91.01838972,2.505870536);(92.99765427,0.8446918944);(97.0289544,0.947867653);(105.0340398,4.875722935);(107.0133043,1.826049544);(107.0496898,2.770392946);(109.0289544,3.263261169);(120.9925689,1.147375543);(121.0289544,19.64626221);(123.008219,1.939142835);(125.023869,0.9852327172);(131.0133043,1.905341879);(133.0289544,7.709899411);(135.0446045,1.855448871);(137.0602545,2.696499107);(139.0395191,0.9062295663);(147.008219,8.37260979);(149.023869,1.772620237);(151.0395191,2.189598647);(163.0395191,6.199073996);(165.0187836,8.311540167);(181.0500838,1.478602572)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(95.04914,11.17);(95.04914,11.17);(95.04914,11.17);(95.04914,11.17);(95.04914,11.17);(109.06479,15.73);(109.06479,15.73);(123.04406,36.32);(123.04406,36.32);(123.04406,36.32);(123.04406,36.32);(123.04406,36.32);(123.04406,36.32);(123.04406,36.32);(123.04406,36.32);(123.04406,36.32);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(165.05462,43.18);(165.05462,43.18);(165.05462,43.18);(165.05462,43.18);(165.05462,43.18);(165.05462,43.18);(165.05462,43.18);(183.06519,71.45);(183.06519,71.45);(183.06519,71.45);(183.06519,71.45);(183.06519,71.45);(183.06519,71.45);(183.06519,71.45)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(65.03858,9.66);(67.05423,7.49);(95.04914,7.82);(95.04914,7.82);(95.04914,7.82);(95.04914,7.82);(95.04914,7.82);(105.03349,73.82);(105.03349,73.82);(107.04914,18.79);(107.04914,18.79);(109.06479,44.24);(109.06479,44.24);(123.04406,15.01);(123.04406,15.01);(123.04406,15.01);(123.04406,15.01);(123.04406,15.01);(123.04406,15.01);(123.04406,15.01);(123.04406,15.01);(123.04406,15.01);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(183.06519,10.93);(183.06519,10.93);(183.06519,10.93);(183.06519,10.93);(183.06519,10.93);(183.06519,10.93);(183.06519,10.93)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(51.02293,60.16);(53.03858,26.51);(55.01784,16.23);(55.01784,16.23);(59.04914,18.21);(59.04914,18.21);(65.03858,61.73);(67.05423,21.89);(79.01784,67.52);(79.01784,67.52);(81.03349,49.24);(81.03349,49.24);(81.03349,49.24);(81.03349,49.24);(83.04914,15.29);(83.04914,15.29);(93.03349,72.37);(93.03349,72.37);(93.03349,72.37);(95.04914,31.55);(95.04914,31.55);(95.04914,31.55);(95.04914,31.55);(95.04914,31.55);(105.03349,72.87);(105.03349,72.87);(107.04914,58.0);(107.04914,58.0);(109.06479,100.0);(109.06479,100.0);(111.04406,21.32);(111.04406,21.32);(111.04406,21.32);(123.04406,28.28);(123.04406,28.28);(123.04406,28.28);(123.04406,28.28);(123.04406,28.28);(123.04406,28.28);(123.04406,28.28);(123.04406,28.28);(123.04406,28.28);(137.05971,90.84);(137.05971,90.84);(137.05971,90.84);(137.05971,90.84);(137.05971,90.84);(137.05971,90.84);(137.05971,90.84)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(121.0295,100.0);(121.0295,100.0);(121.0295,100.0);(137.0608,66.98);(137.0608,66.98);(137.0608,66.98);(137.0608,66.98);(181.05063,39.94);(181.05063,39.94);(181.05063,39.94);(181.05063,39.94);(181.05063,39.94)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(121.0295,100.0);(121.0295,100.0);(121.0295,100.0);(137.0608,8.64);(137.0608,8.64);(137.0608,8.64);(137.0608,8.64)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,60.47);(53.00329,11.8);(55.01894,69.07);(55.01894,69.07);(57.03459,12.2);(57.03459,12.2);(59.01385,15.87);(65.03967,23.28);(79.01894,12.42);(79.01894,12.42);(79.01894,12.42);(83.01385,33.66);(93.03459,22.27);(93.03459,22.27);(95.01385,26.43);(95.01385,26.43);(105.03459,10.65);(105.03459,10.65);(107.05024,16.25);(107.05024,16.25);(109.0295,20.66);(109.0295,20.66);(109.0295,20.66);(109.0295,20.66);(121.0295,100.0);(121.0295,100.0);(121.0295,100.0);(123.00877,8.68);(123.00877,8.68);(123.04515,11.87);(135.04515,8.99);(135.04515,8.99);(135.04515,8.99);(137.02442,28.82);(137.02442,28.82);(137.02442,28.82)

Food Sources

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

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Quercetin	Acerola	Fruit, Tropical fruits	Publications	Show
Quercetin	American cranberry	Fruit, Berries	Publications	Show
Quercetin	Angelica	Herbs and Spices	Publications	Show
Quercetin	Apple	Fruit, Pomes	Publications	Show
Rutin	Apple juice	Beverages, Non-alcoholic	Publications	Show
Quercetin	Apple juice	Beverages, Non-alcoholic	Publications	Show
Rutin	Apricot	Fruit, Drupes	Publications	Show
Rutin	Asparagus	Vegetables, Other vegetables	Publications	Show
Rutin	Black tea	Teas and herbal teas	Publications	Show
Quercetin	Black tea	Teas and herbal teas	Publications	Show
Rutin	Blackberry	Fruit, Berries	Publications	Show
Quercetin	Blackberry	Fruit, Berries	Publications	Show
Quercetin	Broccoli	Vegetables, Cabbages	Publications	Show
Rutin	Cherry tomato	Vegetables, Fruit vegetables	Publications	Show
Quercetin	Cherry tomato	Vegetables, Fruit vegetables	Publications	Show
Quercetin	European cranberry	Fruit, Berries	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
Rutin	Mate	Teas and herbal teas	Publications	Show
Rutin	Olive, black	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
Rutin	Peach	Fruit, Drupes	Publications	Show
Rutin	Rooibos tea	Beverages, Non-alcoholic	Publications	Show
Rutin	Star anise	Herbs and Spices	Publications	Show
Rutin	Sweet cherry	Fruit, Drupes	Publications	Show
Quercetin	Tomato	Vegetables, Fruit vegetables	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
Orange flavanones	Homovanillic acid	human	urine	gut microbiota metabolite	Not Available	Not Available	Not Available	C₉H₁₀O₄	182.057908802		Publications
Rutin	Homovanillic acid	human	urine	gut microbiota metabolite	Not Available	Not Available	5-10%	C₉H₁₀O₄	182.057908802	Detailed Intervention Studies	Publications
Quercetin	Homovanillic acid	human	urine	gut microbiota metabolite	Not Available	Not Available	Not Available	C₉H₁₀O₄	182.057908802		Publications
Cocoa Flavan-3-ols	Homovanillic acid	human	urine	host-gut microbiota co-metabolite	Not Available	Not Available	<1%	C₉H₁₀O₄	182.057908802	Detailed Intervention Studies	Publications
Green tea Flavan-3-ols	Homovanillic acid	human	urine	host-gut microbiota co-metabolite	Not Available	Not Available	5-10%	C₉H₁₀O₄	182.057908802	Detailed Intervention Studies	Publications
Virgin olive oil Secoiridoids	Homovanillic acid	human	plasma	unknown	1h-3h	<20nmol/L	Not Available	C₉H₁₀O₄	182.057908802	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

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

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Showing entry for Homovanillic acid