PhytoHub: Showing entry for 3'-Methoxy-4'-hydroxyphenylacetic acid

3'-Methoxy-4'-hydroxyphenylacetic acid

Identification

PhytoHub ID

PHUB001920

Name

3'-Methoxy-4'-hydroxyphenylacetic acid

Systematic Name

3′-Methoxy-4′-hydroxyphenylacetic acid

Synonyms

Not Available

CAS Number

Not Available

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): 2.72e+00 g/l
LogS (ALOGPS): -1.83
LogP (ALOGPS): 1.02
Hydrogen Acceptors: 4
Hydrogen Donors: 2
Rotatable Bond Count: 3
Polar Surface Area: 66.76
Refractivity: 45.8097
Polarizability: 17.727249614926905
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

External Links

PeakForestCompound: 000479

Taxonomy as Metabolite

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

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Caffeic acid	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show Food Phytochemical
Orange flavanones	Polyphenols	Flavonoids	Flavanones	Show Food Phytochemical
Black tea Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Phenols
Super-class: Benzenoids
Sub-class: 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

No food source information available

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Caffeic acid	American cranberry	Fruit, Berries	Publications	Show
Caffeic acid	Apple	Fruit, Pomes	Publications	Show
Caffeic acid	Apple juice	Beverages, Non-alcoholic	Publications	Show
Caffeic acid	Beer	Beverages, Alcoholic	Publications	Show
Caffeic acid	Blackberry	Fruit, Berries	Publications	Show
Caffeic acid	Blueberry	Fruit, Berries	Publications	Show
Caffeic acid	Broccoli	Vegetables, Cabbages	Publications	Show
Caffeic acid	Carrot	Vegetables, Root vegetables	Publications	Show
Caffeic acid	Cider	Beverages, Alcoholic	Publications	Show
Caffeic acid	Coffee	Coffee and coffee products	Publications	Show
Caffeic acid	Common wheat	Cereals and cereal products	Publications	Show
Caffeic acid	Eggplant	Vegetables, Fruit vegetables	Publications	Show
Caffeic acid	European cranberry	Fruit, Berries	Publications	Show
Caffeic acid	European plum	Fruit, Drupes	Publications	Show
Caffeic acid	Mate	Teas and herbal teas	Publications	Show
Caffeic acid	Olive, black	Fruit, Drupes	Publications	Show
Caffeic acid	Olive, green	Fruit, Drupes	Publications	Show
Caffeic acid	Pear	Fruit, Pomes	Publications	Show
Caffeic acid	Strawberry	Fruit, Berries	Publications	Show
Caffeic acid	Sweet cherry	Fruit, Drupes	Publications	Show
Caffeic acid	Tomato	Vegetables, Fruit vegetables	Publications	Show
Caffeic acid	White wine grape	Fruit, Berries	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food Phytochemical	Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
Caffeic acid	3'-Methoxy-4'-hydroxyphenylacetic acid	human	Not Available	Not Available	Not Available	Not Available	Not Available	C₉H₁₀O₄	182.057908802		Publications
Orange flavanones	3'-Methoxy-4'-hydroxyphenylacetic acid	human	urine	host-gut microbiota co-metabolite	Not Available	Not Available	1-5%	C₉H₁₀O₄	182.057908802	Detailed Intervention Studies	Publications
Black tea Flavan-3-ols	3'-Methoxy-4'-hydroxyphenylacetic acid	human	urine	host-gut microbiota co-metabolite	Not Available	Not Available	<1%	C₉H₁₀O₄	182.057908802	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for 3'-Methoxy-4'-hydroxyphenylacetic acid