PhytoHub: Showing entry for Sinapic acid

Sinapic acid

Identification

PhytoHub ID

PHUB000638

Name

Sinapic acid

Systematic Name

3',5'-Dimethoxy-4'-hydroxycinnamic acid

Synonyms

3,5-Dimethoxy-4-hydroxycinnamic acid
Sinapate
Sinapinic acid
Synapoic acid

CAS Number

Not Available

Average Mass

224.212

Monoisotopic Mass

224.068473486

Chemical Formula

C₁₁H₁₂O₅

IUPAC Name

(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid

InChI Key

PCMORTLOPMLEFB-ONEGZZNKSA-N

InChI Identifier

InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+

SMILES

COC1=CC(\C=C\C(O)=O)=CC(OC)=C1O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 6.31e-01 g/l
LogS (ALOGPS): -2.55
LogP (ALOGPS): 1.63
Hydrogen Acceptors: 5
Hydrogen Donors: 2
Rotatable Bond Count: 4
Polar Surface Area: 75.99000000000001
Refractivity: 57.967200000000005
Polarizability: 22.320413122411523
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -4.6047167103077165
pKa (strongest acidic): 3.414650379012406
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

ChEBI: 15714
ChEBI: 76350
PubChem: 637775
PeakForestCompound: 000498

Taxonomy as Food Phytochemical

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

Taxonomy as Metabolite

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

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Cranberry (Poly)phenols	Polyphenols	Not specified	Not specified	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Cinnamic acids and derivatives
Super-class: Phenylpropanoids and polyketides
Sub-class: Hydroxycinnamic acids and derivatives
Direct Parent Name: Hydroxycinnamic acids
Alternative Parent Names: ["Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboxylic acids", "Cinnamic acids", "Coumaric acids and derivatives", "Dimethoxybenzenes", "Hydrocarbon derivatives", "Methoxyphenols", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds", "Styrenes"]
External Descriptor Annotations: ["3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid", "Sinapate derivatives"]
Substituent Names: ["Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cinnamic acid", "Coumaric acid or derivatives", "Dimethoxybenzene", "Ether", "Hydrocarbon derivative", "Hydroxycinnamic acid", "M-dimethoxybenzene", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenol ether", "Phenoxy compound", "Styrene"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.023);(71.0,0.036);(72.0,0.116);(76.0,0.175);(77.0,0.171);(78.0,0.037);(79.0,0.066);(80.0,0.011);(81.0,0.02);(82.0,0.009);(83.0,0.059);(84.0,0.012);(85.0,0.034);(86.0,0.009);(87.0,0.038);(88.0,0.043);(89.0,0.296);(90.0,0.049);(91.0,0.161);(92.0,0.071);(93.0,0.043);(95.0,0.026);(96.0,0.028);(97.0,0.014);(99.0,0.054);(100.0,0.008);(101.0,0.024);(102.0,0.051);(103.0,0.123);(104.0,0.059);(105.0,0.077);(106.0,0.02);(107.0,0.036);(109.0,0.022);(110.0,0.009);(111.0,0.017);(114.0,0.007);(115.0,0.096);(116.0,0.051);(117.0,0.115);(118.0,0.035);(119.0,0.162);(120.0,0.079);(121.0,0.04);(122.0,0.014);(123.0,0.013);(124.0,0.009);(125.0,0.012);(126.0,0.007);(127.0,0.012);(128.0,0.019);(129.0,0.051);(130.0,0.051);(131.0,0.074);(132.0,0.087);(133.0,0.123);(134.0,0.035);(135.0,0.126);(136.0,0.032);(137.0,0.03);(138.0,0.006);(139.0,0.012);(140.0,0.025);(141.0,0.01);(142.0,0.012);(143.0,0.027);(144.0,0.03);(145.0,0.063);(146.0,0.028);(150.0,0.032);(151.0,0.028);(152.0,0.011);(153.0,0.01);(154.0,0.046);(155.0,0.01);(157.0,0.007);(158.0,0.012);(159.0,0.032);(160.0,0.064);(161.0,0.139);(162.0,0.108);(163.0,0.086);(164.0,0.019);(165.0,0.022);(166.0,0.015);(167.0,0.014);(169.0,0.099);(170.0,0.017);(172.0,0.007);(173.0,0.035);(174.0,0.04);(175.0,0.172);(176.0,0.077);(177.0,0.211);(178.0,0.071);(179.0,0.047);(180.0,0.014);(187.0,0.017);(188.0,0.024);(189.0,0.05);(190.0,0.085);(191.0,0.118);(192.0,0.044);(193.0,0.044);(194.0,0.017);(195.0,0.013);(196.0,0.017);(197.0,0.006);(201.0,0.012);(202.0,0.011);(203.0,0.069);(204.0,0.058);(205.0,0.151);(206.0,0.105);(207.0,0.05);(208.0,0.018);(209.0,0.125);(210.0,0.027);(211.0,0.011);(216.0,0.009);(217.0,0.024);(218.0,0.147);(219.0,0.145);(220.0,0.141);(221.0,0.085);(222.0,0.085);(223.0,0.034);(224.0,0.01);(231.0,0.013);(232.0,0.021);(233.0,0.064);(234.0,0.066);(235.0,0.042);(236.0,0.02);(237.0,0.019);(238.0,0.006);(239.0,0.023);(240.0,0.007);(247.0,0.038);(248.0,0.076);(249.0,0.289);(250.0,0.076);(251.0,0.041);(252.0,0.016);(253.0,0.006);(261.0,0.01);(263.0,0.053);(264.0,0.037);(265.0,0.023);(266.0,0.016);(267.0,0.007);(277.0,0.015);(278.0,0.028);(279.0,0.302);(280.0,0.084);(281.0,0.039);(282.0,0.011);(293.0,0.032);(294.0,0.024);(295.0,0.033);(296.0,0.012);(307.0,0.013);(308.0,0.01);(309.0,0.061);(310.0,0.025);(311.0,0.01);(322.0,0.018);(323.0,0.348);(324.0,0.141);(325.0,0.052);(326.0,0.015);(331.0,0.014);(333.0,0.009);(336.0,0.01);(337.0,0.044);(338.0,1.0);(339.0,0.333);(340.0,0.135);(341.0,0.032);(342.0,0.009);(345.0,0.006);(347.0,0.009);(349.0,0.007);(352.0,0.017);(353.0,0.503);(354.0,0.167);(355.0,0.064);(356.0,0.014);(361.0,0.008);(362.0,0.008);(363.0,0.008);(367.0,0.044);(368.0,0.822);(369.0,0.256);(370.0,0.102);(371.0,0.02)
GC-MS	EI-B	positive	Not Available	View Spectrum	(39.0,0.9);(41.0,3.4);(43.0,6.0);(44.0,0.17);(51.0,0.9);(55.0,3.8);(57.0,9.8);(60.0,0.17);(65.0,5.1);(67.0,0.9);(69.0,4.3);(70.0,0.26);(71.0,4.7);(76.0,0.9);(77.0,6.0);(78.0,0.09);(84.0,2.1);(85.0,3.4);(91.0,6.0);(93.0,0.26);(94.0,1.3);(95.0,1.3);(96.0,2.1);(97.0,0.43);(98.0,0.9);(105.0,1.3);(107.0,0.9);(109.0,0.26);(110.0,1.3);(111.0,2.6);(125.0,1.3);(133.0,1.3);(134.0,0.9);(135.0,0.43);(137.0,5.5);(147.0,1.3);(149.0,4.3);(153.0,0.13);(163.0,3.0);(165.0,5.5);(166.0,1.7);(177.0,0.13);(178.0,1.7);(179.0,1.7);(180.0,14.9);(181.0,0.64);(207.0,2.1);(209.0,14.9);(210.0,1.3);(223.0,0.21);(224.0,99.99);(225.0,11.9);(226.0,1.3)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(82.0,1.001001);(83.0,7.607608);(84.0,1.701702);(85.0,3.103103);(86.0,1.001001);(87.0,2.402402);(88.0,4.504505);(89.0,35.535536);(90.0,5.505506);(91.0,17.417417);(92.0,8.208208);(93.0,4.704705);(94.0,1.001001);(95.0,3.103103);(96.0,2.802803);(97.0,1.201201);(98.0,0.700701);(99.0,4.904905);(100.0,0.800801);(101.0,2.602603);(102.0,5.605606);(103.0,12.312312);(104.0,6.606607);(105.0,8.108108);(106.0,1.901902);(107.0,3.403403);(108.0,0.800801);(109.0,2.302302);(110.0,0.900901);(111.0,1.801802);(112.0,0.4004);(113.0,0.700701);(114.0,0.600601);(115.0,10.31031);(116.0,4.604605);(117.0,12.212212);(118.0,4.104104);(119.0,15.515516);(120.0,7.707708);(121.0,4.304304);(122.0,1.201201);(123.0,1.101101);(124.0,0.900901);(125.0,1.001001);(126.0,0.700701);(127.0,1.101101);(128.0,2.002002);(129.0,4.104104);(130.0,5.005005);(131.0,6.906907);(132.0,9.109109);(133.0,12.512513);(134.0,3.303303);(135.0,13.113113);(136.0,2.302302);(137.0,2.702703);(138.0,0.500501);(139.0,0.800801);(140.0,2.202202);(141.0,0.900901);(142.0,0.900901);(143.0,2.002002);(144.0,1.101101);(145.0,5.505506);(146.0,2.402402);(147.0,18.518519);(148.0,5.005005);(149.0,6.506507);(150.0,2.802803);(151.0,2.502503);(152.0,0.700701);(153.0,0.900901);(154.0,4.604605);(155.0,0.800801);(156.0,0.1001);(157.0,0.500501);(158.0,1.001001);(159.0,2.902903);(160.0,5.705706);(161.0,12.812813);(162.0,10.510511);(163.0,7.507508);(164.0,1.601602);(165.0,2.102102);(166.0,1.401401);(167.0,1.001001);(168.0,0.4004);(169.0,8.908909);(170.0,1.301301);(171.0,0.600601);(172.0,0.500501);(173.0,3.203203);(174.0,2.602603);(175.0,15.015015);(176.0,7.007007);(177.0,20.920921);(178.0,6.806807);(179.0,4.404404);(180.0,1.301301);(181.0,0.900901);(182.0,0.3003);(183.0,0.2002);(184.0,0.1001);(185.0,0.500501);(186.0,0.4004);(187.0,1.601602);(188.0,2.002002);(189.0,4.504505);(190.0,8.308308);(191.0,10.21021);(192.0,4.404404);(193.0,4.104104);(194.0,1.501502);(195.0,1.201201);(196.0,1.401401);(197.0,0.600601);(198.0,0.2002);(199.0,0.2002);(200.0,0.1001);(201.0,0.800801);(202.0,0.900901);(203.0,6.606607);(204.0,5.305305);(205.0,14.414414);(206.0,11.211211);(207.0,4.104104);(208.0,1.501502);(209.0,12.012012);(210.0,2.402402);(211.0,0.900901);(212.0,0.2002);(213.0,0.2002);(214.0,0.1001);(215.0,0.3003);(216.0,0.500501);(217.0,1.801802);(218.0,14.214214);(219.0,14.214214);(220.0,13.713714);(221.0,8.508509);(222.0,8.108108);(223.0,2.502503);(224.0,0.900901);(225.0,0.3003);(226.0,0.1001);(227.0,0.1001);(228.0,0.1001);(229.0,0.2002);(230.0,0.2002);(231.0,1.101101);(232.0,1.701702);(233.0,5.905906);(234.0,6.306306);(235.0,4.004004);(236.0,1.901902);(237.0,1.801802);(238.0,0.600601);(239.0,2.002002);(240.0,0.500501);(241.0,0.2002);(242.0,0.1001);(243.0,0.1001);(244.0,0.1001);(245.0,0.3003);(246.0,0.4004);(247.0,3.603604);(248.0,7.607608);(249.0,24.624625);(250.0,6.906907);(251.0,3.603604);(252.0,1.401401);(253.0,0.600601);(254.0,0.3003);(255.0,0.1001);(256.0,0.1001);(259.0,0.1001);(260.0,0.1001);(261.0,0.800801);(262.0,0.900901);(263.0,4.704705);(264.0,3.503504);(265.0,2.202202);(266.0,1.601602);(267.0,0.600601);(268.0,0.2002);(269.0,0.1001);(270.0,0.1001);(271.0,0.1001);(272.0,0.1001);(273.0,0.1001);(274.0,0.1001);(275.0,0.2002);(276.0,0.2002);(277.0,1.101101);(278.0,2.802803);(279.0,25.625626);(280.0,9.109109);(281.0,5.305305);(282.0,1.401401);(283.0,0.4004);(284.0,0.1001);(285.0,0.1001);(289.0,0.1001);(290.0,0.1001);(291.0,0.2002);(292.0,0.600601);(293.0,2.402402);(294.0,2.302302);(295.0,3.003003);(296.0,1.201201);(297.0,0.500501);(298.0,0.3003);(299.0,0.2002);(300.0,0.2002);(301.0,0.2002);(302.0,0.2002);(303.0,0.2002);(304.0,0.2002);(305.0,0.3003);(306.0,0.4004);(307.0,1.001001);(308.0,1.501502);(309.0,4.904905);(310.0,2.802803);(311.0,1.401401);(312.0,0.500501);(313.0,0.2002);(314.0,0.1001);(320.0,0.1001);(321.0,0.500501);(322.0,3.603604);(323.0,34.134134);(324.0,19.319319);(325.0,6.706707);(326.0,1.901902);(327.0,0.500501);(328.0,0.4004);(329.0,0.700701);(330.0,0.800801);(331.0,0.900901);(332.0,0.900901);(333.0,0.900901);(334.0,0.900901);(335.0,0.600601);(336.0,0.800801);(337.0,9.209209);(338.0,100.0);(339.0,39.93994);(340.0,14.714715);(341.0,3.503504);(342.0,0.800801);(343.0,0.3003);(344.0,0.500501);(345.0,0.700701);(346.0,0.700701);(347.0,0.700701);(348.0,0.700701);(349.0,0.600601);(350.0,0.3003);(351.0,0.4004);(352.0,4.804805);(353.0,53.453453);(354.0,18.618619);(355.0,7.207207);(356.0,1.601602);(357.0,0.4004);(358.0,0.3003);(359.0,0.500501);(360.0,0.600601);(361.0,0.700701);(362.0,0.700701);(363.0,0.600601);(364.0,0.600601);(365.0,0.2002);(366.0,0.3003);(367.0,9.009009);(368.0,67.667668);(369.0,20.22022);(370.0,7.707708);(371.0,1.601602);(372.0,0.3003);(373.0,0.1001)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,2.602603);(86.0,1.001001);(87.0,1.901902);(88.0,4.104104);(89.0,34.834835);(90.0,5.705706);(91.0,16.916917);(92.0,8.008008);(93.0,4.704705);(94.0,0.800801);(95.0,2.902903);(96.0,3.303303);(97.0,1.001001);(99.0,5.105105);(100.0,0.600601);(101.0,2.802803);(102.0,5.105105);(103.0,12.912913);(104.0,7.107107);(105.0,8.008008);(106.0,2.102102);(107.0,3.403403);(108.0,0.700701);(109.0,2.002002);(110.0,0.900901);(111.0,1.801802);(112.0,0.2002);(113.0,0.600601);(114.0,0.3003);(115.0,10.710711);(116.0,5.105105);(117.0,7.507508);(118.0,3.603604);(119.0,16.716717);(120.0,8.808809);(121.0,5.505506);(122.0,1.401401);(123.0,1.401401);(124.0,0.900901);(125.0,1.201201);(126.0,0.900901);(127.0,1.301301);(128.0,2.102102);(129.0,2.802803);(130.0,5.505506);(131.0,6.106106);(132.0,7.807808);(133.0,13.813814);(134.0,4.004004);(135.0,14.714715);(136.0,2.802803);(137.0,3.703704);(138.0,0.2002);(139.0,1.601602);(140.0,2.802803);(141.0,0.900901);(142.0,1.101101);(143.0,2.602603);(144.0,1.001001);(145.0,4.304304);(146.0,2.502503);(147.0,23.023023);(148.0,6.206206);(149.0,7.907908);(150.0,3.903904);(151.0,3.103103);(152.0,0.700701);(153.0,1.101101);(154.0,6.206206);(155.0,1.001001);(156.0,0.1001);(157.0,0.4004);(158.0,1.301301);(159.0,3.203203);(160.0,6.706707);(161.0,12.912913);(162.0,13.413413);(163.0,10.11011);(164.0,2.502503);(165.0,3.203203);(166.0,1.501502);(167.0,1.601602);(168.0,0.2002);(169.0,12.612613);(170.0,1.701702);(171.0,0.800801);(172.0,0.600601);(173.0,4.104104);(174.0,3.603604);(175.0,19.219219);(176.0,8.708709);(177.0,24.324324);(178.0,8.708709);(179.0,6.006006);(180.0,1.801802);(181.0,1.001001);(182.0,0.2002);(183.0,0.1001);(185.0,0.4004);(187.0,2.402402);(188.0,2.702703);(189.0,5.805806);(190.0,10.41041);(191.0,13.013013);(192.0,5.905906);(193.0,5.305305);(194.0,2.202202);(195.0,1.701702);(196.0,1.201201);(197.0,0.600601);(198.0,0.1001);(199.0,0.3003);(200.0,0.1001);(201.0,0.4004);(202.0,0.900901);(203.0,7.507508);(204.0,7.007007);(205.0,16.816817);(206.0,13.413413);(207.0,5.505506);(208.0,1.701702);(209.0,14.014014);(210.0,3.203203);(211.0,1.101101);(212.0,0.1001);(216.0,0.500501);(217.0,2.602603);(218.0,17.417417);(219.0,16.816817);(220.0,16.716717);(221.0,10.31031);(222.0,10.01001);(223.0,2.802803);(224.0,1.301301);(225.0,0.1001);(226.0,0.2002);(229.0,0.2002);(231.0,1.601602);(232.0,2.102102);(233.0,7.507508);(234.0,8.008008);(235.0,5.405405);(236.0,2.202202);(237.0,2.402402);(238.0,0.4004);(239.0,2.502503);(240.0,0.500501);(243.0,0.1001);(244.0,0.1001);(245.0,0.500501);(246.0,0.500501);(247.0,4.304304);(248.0,9.009009);(249.0,30.930931);(250.0,8.708709);(251.0,5.005005);(252.0,1.401401);(253.0,0.600601);(254.0,0.2002);(255.0,0.1001);(259.0,0.3003);(261.0,1.001001);(262.0,1.101101);(263.0,6.506507);(264.0,4.304304);(265.0,2.802803);(266.0,2.402402);(267.0,0.900901);(268.0,0.2002);(273.0,0.1001);(275.0,0.1001);(277.0,0.900901);(278.0,1.701702);(279.0,29.429429);(280.0,10.810811);(281.0,4.604605);(282.0,1.101101);(285.0,0.2002);(287.0,0.1001);(291.0,0.1001);(292.0,0.500501);(293.0,3.403403);(294.0,2.602603);(295.0,4.504505);(296.0,1.401401);(297.0,0.4004);(300.0,0.3003);(301.0,0.2002);(303.0,0.1001);(304.0,0.2002);(305.0,0.1001);(306.0,0.3003);(307.0,1.201201);(308.0,1.801802);(309.0,6.506507);(310.0,3.003003);(311.0,1.201201);(312.0,0.700701);(316.0,0.2002);(321.0,0.2002);(322.0,1.901902);(323.0,37.137137);(324.0,18.418418);(325.0,7.807808);(326.0,2.302302);(327.0,0.4004);(328.0,0.4004);(329.0,0.4004);(330.0,0.900901);(331.0,0.800801);(332.0,0.900901);(333.0,0.900901);(334.0,0.900901);(335.0,0.4004);(336.0,0.700701);(337.0,6.906907);(338.0,100.0);(339.0,43.243243);(340.0,16.716717);(341.0,3.803804);(342.0,0.900901);(343.0,0.2002);(344.0,0.3003);(345.0,0.700701);(346.0,0.500501);(347.0,0.4004);(348.0,0.800801);(349.0,0.600601);(350.0,0.4004);(351.0,0.4004);(352.0,3.403403);(353.0,48.348348);(354.0,20.720721);(355.0,9.409409);(356.0,2.102102);(357.0,0.4004);(358.0,0.1001);(359.0,0.3003);(360.0,0.500501);(361.0,0.2002);(362.0,0.800801);(363.0,0.500501);(364.0,0.500501);(365.0,0.4004);(366.0,0.4004);(367.0,6.706707);(368.0,74.174174);(369.0,27.027027);(370.0,11.011011);(371.0,2.602603);(372.0,0.3003);(383.0,0.2002);(384.0,0.1001);(386.0,0.2002);(398.0,0.1001);(402.0,0.1001);(431.0,0.1001);(445.0,0.1001);(448.0,0.2002);(465.0,0.1001)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(60.0,1.901902);(61.0,4.204204);(62.0,1.101101);(63.0,3.103103);(64.0,1.501502);(65.0,1.601602);(66.0,0.900901);(67.0,0.700701);(69.0,0.600601);(70.0,0.800801);(71.0,0.800801);(72.0,2.402402);(73.0,100.0);(74.0,10.01001);(75.0,28.128128);(76.0,5.405405);(77.0,8.808809);(78.0,1.501502);(79.0,2.702703);(80.0,0.4004);(81.0,0.700701);(82.0,0.2002);(83.0,2.202202);(84.0,0.500501);(85.0,0.900901);(86.0,0.2002);(87.0,0.600601);(88.0,1.101101);(89.0,10.41041);(90.0,1.601602);(91.0,4.904905);(92.0,2.402402);(93.0,1.301301);(94.0,0.2002);(95.0,0.900901);(96.0,0.900901);(97.0,0.3003);(98.0,0.2002);(99.0,1.501502);(100.0,0.2002);(101.0,0.800801);(102.0,1.601602);(103.0,3.603604);(104.0,1.801802);(105.0,2.602603);(106.0,0.600601);(107.0,1.101101);(108.0,0.3003);(109.0,0.700701);(110.0,0.3003);(111.0,0.500501);(112.0,0.1001);(113.0,0.2002);(114.0,0.1001);(115.0,3.103103);(116.0,1.301301);(117.0,3.303303);(118.0,1.201201);(119.0,4.604605);(120.0,2.302302);(121.0,1.401401);(122.0,0.4004);(123.0,0.3003);(124.0,0.2002);(125.0,0.2002);(126.0,0.2002);(127.0,0.3003);(128.0,0.700701);(129.0,1.301301);(130.0,1.401401);(131.0,2.102102);(132.0,2.502503);(133.0,3.803804);(134.0,0.900901);(135.0,4.204204);(136.0,0.800801);(137.0,1.001001);(138.0,0.1001);(139.0,0.2002);(140.0,0.600601);(141.0,0.2002);(142.0,0.3003);(143.0,0.700701);(144.0,0.4004);(145.0,1.801802);(146.0,0.700701);(147.0,6.006006);(148.0,1.601602);(149.0,1.901902);(150.0,0.900901);(151.0,0.800801);(152.0,0.2002);(153.0,0.3003);(154.0,1.201201);(155.0,0.2002);(156.0,0.1001);(157.0,0.2002);(158.0,0.3003);(159.0,0.900901);(160.0,1.701702);(161.0,3.103103);(162.0,2.702703);(163.0,2.702703);(164.0,0.500501);(165.0,0.700701);(166.0,0.500501);(167.0,0.3003);(168.0,0.1001);(169.0,3.203203);(170.0,0.4004);(171.0,0.2002);(172.0,0.1001);(173.0,1.101101);(174.0,0.800801);(175.0,4.704705);(176.0,2.202202);(177.0,6.306306);(178.0,2.102102);(179.0,1.401401);(180.0,0.4004);(181.0,0.3003);(182.0,0.1001);(185.0,0.2002);(186.0,0.1001);(187.0,0.600601);(188.0,0.600601);(189.0,1.401401);(190.0,2.502503);(191.0,3.403403);(192.0,1.401401);(193.0,1.401401);(194.0,0.500501);(195.0,0.4004);(196.0,0.4004);(197.0,0.2002);(199.0,0.1001);(201.0,0.2002);(202.0,0.2002);(203.0,2.002002);(204.0,1.701702);(205.0,4.304304);(206.0,3.503504);(207.0,1.201201);(208.0,0.3003);(209.0,3.903904);(210.0,0.800801);(211.0,0.3003);(212.0,0.1001);(213.0,0.1001);(215.0,0.1001);(216.0,0.2002);(217.0,0.600601);(218.0,4.604605);(219.0,4.304304);(220.0,4.404404);(221.0,2.702703);(222.0,2.502503);(223.0,0.700701);(224.0,0.2002);(225.0,0.1001);(227.0,0.1001);(230.0,0.1001);(231.0,0.3003);(232.0,0.500501);(233.0,1.701702);(234.0,2.102102);(235.0,1.201201);(236.0,0.600601);(237.0,0.500501);(238.0,0.2002);(239.0,0.700701);(240.0,0.1001);(245.0,0.1001);(246.0,0.1001);(247.0,1.101101);(248.0,2.602603);(249.0,8.108108);(250.0,2.002002);(251.0,1.101101);(252.0,0.3003);(253.0,0.1001);(254.0,0.1001);(259.0,0.1001);(261.0,0.2002);(262.0,0.3003);(263.0,1.601602);(264.0,1.201201);(265.0,0.700701);(266.0,0.3003);(267.0,0.2002);(268.0,0.1001);(277.0,0.500501);(278.0,0.4004);(279.0,7.907908);(280.0,2.902903);(281.0,1.101101);(282.0,0.2002);(283.0,0.1001);(287.0,0.1001);(292.0,0.2002);(293.0,0.800801);(294.0,0.600601);(295.0,0.900901);(296.0,0.3003);(297.0,0.1001);(303.0,0.1001);(304.0,0.1001);(305.0,0.1001);(306.0,0.1001);(307.0,0.3003);(308.0,0.4004);(309.0,1.601602);(310.0,0.700701);(311.0,0.4004);(312.0,0.1001);(321.0,0.1001);(322.0,0.600601);(323.0,11.711712);(324.0,5.305305);(325.0,1.901902);(326.0,0.4004);(327.0,0.1001);(328.0,0.1001);(329.0,0.2002);(330.0,0.3003);(331.0,0.2002);(332.0,0.2002);(333.0,0.3003);(334.0,0.2002);(335.0,0.2002);(336.0,0.1001);(337.0,1.701702);(338.0,29.82983);(339.0,11.911912);(340.0,4.504505);(341.0,1.201201);(342.0,0.2002);(343.0,0.1001);(344.0,0.1001);(345.0,0.2002);(346.0,0.2002);(347.0,0.2002);(348.0,0.2002);(349.0,0.1001);(350.0,0.1001);(352.0,0.800801);(353.0,13.913914);(354.0,5.205205);(355.0,2.002002);(356.0,0.500501);(357.0,0.1001);(359.0,0.1001);(360.0,0.1001);(361.0,0.2002);(362.0,0.1001);(363.0,0.2002);(364.0,0.2002);(365.0,0.1001);(367.0,1.501502);(368.0,20.720721);(369.0,6.506507);(370.0,2.502503);(371.0,0.600601)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(60.0,1.801802);(61.0,4.004004);(62.0,1.201201);(63.0,3.003003);(64.0,1.401401);(65.0,1.601602);(66.0,0.900901);(67.0,0.900901);(68.0,0.1001);(69.0,0.700701);(70.0,0.900901);(71.0,0.900901);(72.0,2.802803);(73.0,100.0);(74.0,10.11011);(75.0,28.928929);(76.0,5.805806);(77.0,8.108108);(78.0,1.501502);(79.0,3.003003);(80.0,0.4004);(81.0,0.800801);(82.0,0.4004);(83.0,2.202202);(84.0,0.600601);(85.0,1.001001);(86.0,0.3003);(87.0,0.700701);(88.0,1.301301);(89.0,10.810811);(90.0,1.701702);(91.0,5.205205);(92.0,2.402402);(93.0,1.401401);(94.0,0.3003);(95.0,1.001001);(96.0,0.900901);(97.0,0.500501);(98.0,0.3003);(99.0,1.601602);(100.0,0.3003);(101.0,0.900901);(102.0,1.701702);(103.0,4.004004);(104.0,2.202202);(105.0,2.602603);(106.0,0.600601);(107.0,1.201201);(108.0,0.3003);(109.0,0.800801);(110.0,0.3003);(111.0,0.600601);(112.0,0.2002);(113.0,0.3003);(114.0,0.2002);(115.0,3.403403);(116.0,1.701702);(117.0,5.505506);(118.0,1.601602);(119.0,5.205205);(120.0,2.602603);(121.0,1.401401);(122.0,0.500501);(123.0,0.4004);(124.0,0.2002);(125.0,0.4004);(126.0,0.3003);(127.0,0.4004);(128.0,0.700701);(129.0,2.002002);(130.0,1.801802);(131.0,2.602603);(132.0,3.603604);(133.0,4.404404);(134.0,1.201201);(135.0,4.304304);(136.0,0.800801);(137.0,0.900901);(138.0,0.2002);(139.0,0.3003);(140.0,0.800801);(141.0,0.3003);(142.0,0.4004);(143.0,0.800801);(144.0,0.500501);(145.0,2.202202);(146.0,0.900901);(147.0,6.506507);(148.0,1.701702);(149.0,2.202202);(150.0,1.001001);(151.0,0.900901);(152.0,0.3003);(153.0,0.3003);(154.0,1.901902);(155.0,0.4004);(156.0,0.1001);(157.0,0.2002);(158.0,0.4004);(159.0,1.001001);(160.0,1.901902);(161.0,3.603604);(162.0,3.903904);(163.0,2.502503);(164.0,0.600601);(165.0,0.700701);(166.0,0.500501);(167.0,0.4004);(168.0,0.2002);(169.0,3.903904);(170.0,0.500501);(171.0,0.3003);(172.0,0.2002);(173.0,1.101101);(174.0,0.900901);(175.0,5.405405);(176.0,2.602603);(177.0,7.407407);(178.0,2.302302);(179.0,1.501502);(180.0,0.4004);(181.0,0.3003);(182.0,0.1001);(183.0,0.1001);(184.0,0.1001);(185.0,0.2002);(186.0,0.2002);(187.0,0.500501);(188.0,0.800801);(189.0,1.601602);(190.0,2.802803);(191.0,3.503504);(192.0,1.501502);(193.0,1.401401);(194.0,0.500501);(195.0,0.4004);(196.0,0.500501);(197.0,0.2002);(198.0,0.1001);(199.0,0.1001);(200.0,0.1001);(201.0,0.4004);(202.0,0.3003);(203.0,2.202202);(204.0,1.701702);(205.0,4.904905);(206.0,3.703704);(207.0,1.301301);(208.0,0.4004);(209.0,3.903904);(210.0,0.800801);(211.0,0.3003);(212.0,0.1001);(213.0,0.1001);(214.0,0.1001);(215.0,0.1001);(216.0,0.2002);(217.0,0.600601);(218.0,4.904905);(219.0,4.504505);(220.0,4.504505);(221.0,2.702703);(222.0,2.702703);(223.0,0.800801);(224.0,0.3003);(225.0,0.1001);(226.0,0.1001);(227.0,0.1001);(229.0,0.1001);(230.0,0.1001);(231.0,0.4004);(232.0,0.600601);(233.0,2.102102);(234.0,2.202202);(235.0,1.301301);(236.0,0.600601);(237.0,0.600601);(238.0,0.2002);(239.0,0.700701);(240.0,0.2002);(241.0,0.1001);(242.0,0.1001);(243.0,0.1001);(245.0,0.1001);(246.0,0.1001);(247.0,1.201201);(248.0,2.302302);(249.0,8.908909);(250.0,2.202202);(251.0,1.201201);(252.0,0.500501);(253.0,0.1001);(254.0,0.1001);(259.0,0.1001);(260.0,0.1001);(261.0,0.3003);(262.0,0.2002);(263.0,1.501502);(264.0,1.201201);(265.0,0.700701);(266.0,0.500501);(267.0,0.1001);(268.0,0.1001);(272.0,0.1001);(273.0,0.1001);(274.0,0.1001);(275.0,0.1001);(276.0,0.1001);(277.0,0.4004);(278.0,0.500501);(279.0,9.009009);(280.0,3.103103);(281.0,1.201201);(282.0,0.2002);(283.0,0.1001);(289.0,0.1001);(290.0,0.1001);(291.0,0.1001);(292.0,0.2002);(293.0,1.001001);(294.0,0.700701);(295.0,1.001001);(296.0,0.4004);(297.0,0.2002);(298.0,0.1001);(299.0,0.1001);(302.0,0.1001);(303.0,0.1001);(304.0,0.1001);(305.0,0.1001);(306.0,0.1001);(307.0,0.4004);(308.0,0.4004);(309.0,1.701702);(310.0,0.800801);(311.0,0.4004);(312.0,0.2002);(313.0,0.1001);(321.0,0.1001);(322.0,0.500501);(323.0,11.511512);(324.0,5.605606);(325.0,2.102102);(326.0,0.500501);(327.0,0.2002);(328.0,0.2002);(329.0,0.2002);(330.0,0.3003);(331.0,0.3003);(332.0,0.3003);(333.0,0.3003);(334.0,0.3003);(335.0,0.2002);(336.0,0.3003);(337.0,1.601602);(338.0,32.132132);(339.0,13.013013);(340.0,4.904905);(341.0,1.501502);(342.0,0.3003);(343.0,0.1001);(344.0,0.1001);(345.0,0.2002);(346.0,0.2002);(347.0,0.2002);(348.0,0.2002);(349.0,0.2002);(350.0,0.2002);(351.0,0.1001);(352.0,0.900901);(353.0,16.016016);(354.0,6.106106);(355.0,2.302302);(356.0,0.500501);(357.0,0.2002);(358.0,0.1001);(359.0,0.1001);(360.0,0.2002);(361.0,0.2002);(362.0,0.2002);(363.0,0.2002);(364.0,0.2002);(365.0,0.2002);(366.0,0.2002);(367.0,1.601602);(368.0,24.024024);(369.0,7.607608);(370.0,3.103103);(371.0,0.600601);(372.0,0.1001);(393.0,0.1001);(435.0,0.1001);(474.0,0.1001);(508.0,0.1001);(525.0,0.1001);(644.0,0.1001);(663.0,0.1001);(692.0,0.1001);(767.0,0.1001)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.023);(71.0,0.036);(72.0,0.116);(76.0,0.175);(77.0,0.171);(78.0,0.037);(79.0,0.066);(80.0,0.011);(81.0,0.02);(82.0,0.009);(83.0,0.059);(84.0,0.012);(85.0,0.034);(86.0,0.009);(87.0,0.038);(88.0,0.043);(89.0,0.296);(90.0,0.049);(91.0,0.161);(92.0,0.071);(93.0,0.043);(95.0,0.026);(96.0,0.028);(97.0,0.014);(99.0,0.054);(100.0,0.008);(101.0,0.024);(102.0,0.051);(103.0,0.123);(104.0,0.059);(105.0,0.077);(106.0,0.02);(107.0,0.036);(109.0,0.022);(110.0,0.009);(111.0,0.017);(114.0,0.007);(115.0,0.096);(116.0,0.051);(117.0,0.115);(118.0,0.035);(119.0,0.162);(120.0,0.079);(121.0,0.04);(122.0,0.014);(123.0,0.013);(124.0,0.009);(125.0,0.012);(126.0,0.007);(127.0,0.012);(128.0,0.019);(129.0,0.051);(130.0,0.051);(131.0,0.074);(132.0,0.087);(133.0,0.123);(134.0,0.035);(135.0,0.126);(136.0,0.032);(137.0,0.03);(138.0,0.006);(139.0,0.012);(140.0,0.025);(141.0,0.01);(142.0,0.012);(143.0,0.027);(144.0,0.03);(145.0,0.063);(146.0,0.028);(150.0,0.032);(151.0,0.028);(152.0,0.011);(153.0,0.01);(154.0,0.046);(155.0,0.01);(157.0,0.007);(158.0,0.012);(159.0,0.032);(160.0,0.064);(161.0,0.139);(162.0,0.108);(163.0,0.086);(164.0,0.019);(165.0,0.022);(166.0,0.015);(167.0,0.014);(169.0,0.099);(170.0,0.017);(172.0,0.007);(173.0,0.035);(174.0,0.04);(175.0,0.172);(176.0,0.077);(177.0,0.211);(178.0,0.071);(179.0,0.047);(180.0,0.014);(187.0,0.017);(188.0,0.024);(189.0,0.05);(190.0,0.085);(191.0,0.118);(192.0,0.044);(193.0,0.044);(194.0,0.017);(195.0,0.013);(196.0,0.017);(197.0,0.006);(201.0,0.012);(202.0,0.011);(203.0,0.069);(204.0,0.058);(205.0,0.151);(206.0,0.105);(207.0,0.05);(208.0,0.018);(209.0,0.125);(210.0,0.027);(211.0,0.011);(216.0,0.009);(217.0,0.024);(218.0,0.147);(219.0,0.145);(220.0,0.141);(221.0,0.085);(222.0,0.085);(223.0,0.034);(224.0,0.01);(231.0,0.013);(232.0,0.021);(233.0,0.064);(234.0,0.066);(235.0,0.042);(236.0,0.02);(237.0,0.019);(238.0,0.006);(239.0,0.023);(240.0,0.007);(247.0,0.038);(248.0,0.076);(249.0,0.289);(250.0,0.076);(251.0,0.041);(252.0,0.016);(253.0,0.006);(261.0,0.01);(263.0,0.053);(264.0,0.037);(265.0,0.023);(266.0,0.016);(267.0,0.007);(277.0,0.015);(278.0,0.028);(279.0,0.302);(280.0,0.084);(281.0,0.039);(282.0,0.011);(293.0,0.032);(294.0,0.024);(295.0,0.033);(296.0,0.012);(307.0,0.013);(308.0,0.01);(309.0,0.061);(310.0,0.025);(311.0,0.01);(322.0,0.018);(323.0,0.348);(324.0,0.141);(325.0,0.052);(326.0,0.015);(331.0,0.014);(333.0,0.009);(336.0,0.01);(337.0,0.044);(338.0,1.0);(339.0,0.333);(340.0,0.135);(341.0,0.032);(342.0,0.009);(345.0,0.006);(347.0,0.009);(349.0,0.007);(352.0,0.017);(353.0,0.503);(354.0,0.167);(355.0,0.064);(356.0,0.014);(361.0,0.008);(362.0,0.008);(363.0,0.008);(367.0,0.044);(368.0,0.822);(369.0,0.256);(370.0,0.102);(371.0,0.02)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,3.603604);(86.0,1.001001);(87.0,2.702703);(88.0,5.705706);(89.0,48.948949);(90.0,7.607608);(91.0,25.525526);(92.0,11.411411);(93.0,6.506507);(94.0,1.301301);(95.0,4.304304);(96.0,4.304304);(97.0,1.801802);(98.0,1.001001);(99.0,7.607608);(100.0,1.201201);(101.0,3.703704);(102.0,8.108108);(103.0,19.219219);(104.0,10.11011);(105.0,12.812813);(106.0,2.902903);(107.0,5.305305);(108.0,1.201201);(109.0,3.503504);(110.0,1.301301);(111.0,2.802803);(112.0,0.600601);(113.0,1.001001);(114.0,0.900901);(115.0,16.016016);(116.0,7.307307);(117.0,19.51952);(118.0,6.406406);(119.0,25.825826);(120.0,12.712713);(121.0,6.806807);(122.0,2.002002);(123.0,1.801802);(124.0,1.301301);(125.0,1.701702);(126.0,1.001001);(127.0,1.601602);(128.0,3.003003);(129.0,6.706707);(130.0,8.308308);(131.0,11.011011);(132.0,14.814815);(133.0,21.021021);(134.0,5.305305);(135.0,21.821822);(136.0,3.703704);(137.0,4.504505);(138.0,0.800801);(139.0,1.301301);(140.0,3.703704);(141.0,1.301301);(142.0,1.601602);(143.0,3.403403);(144.0,1.801802);(145.0,9.309309);(146.0,3.903904);(147.0,31.631632);(148.0,8.208208);(149.0,10.810811);(150.0,4.604605);(151.0,4.004004);(152.0,1.201201);(153.0,1.401401);(154.0,7.507508);(155.0,1.301301);(156.0,0.2002);(157.0,0.800801);(158.0,1.701702);(159.0,4.804805);(160.0,9.109109);(161.0,18.318318);(162.0,16.916917);(163.0,12.712713);(164.0,2.502503);(165.0,3.503504);(166.0,2.302302);(167.0,1.701702);(168.0,0.500501);(169.0,15.715716);(170.0,2.302302);(171.0,1.001001);(172.0,0.800801);(173.0,5.505506);(174.0,4.304304);(175.0,29.129129);(176.0,12.112112);(177.0,36.836837);(178.0,11.711712);(179.0,7.407407);(180.0,2.102102);(181.0,1.601602);(182.0,0.500501);(183.0,0.3003);(184.0,0.1001);(185.0,1.001001);(186.0,0.700701);(187.0,2.902903);(188.0,3.503504);(189.0,8.108108);(190.0,14.614615);(191.0,18.318318);(192.0,7.307307);(193.0,7.207207);(194.0,2.502503);(195.0,2.102102);(196.0,2.702703);(197.0,1.001001);(198.0,0.3003);(199.0,0.3003);(200.0,0.2002);(201.0,1.401401);(202.0,1.301301);(203.0,10.41041);(204.0,8.308308);(205.0,23.923924);(206.0,18.318318);(207.0,6.206206);(208.0,2.202202);(209.0,21.121121);(210.0,4.204204);(211.0,1.601602);(212.0,0.3003);(213.0,0.3003);(214.0,0.2002);(215.0,0.500501);(216.0,0.800801);(217.0,2.702703);(218.0,23.723724);(219.0,22.122122);(220.0,22.522523);(221.0,14.014014);(222.0,13.413413);(223.0,4.004004);(224.0,1.401401);(225.0,0.500501);(226.0,0.2002);(227.0,0.1001);(228.0,0.1001);(229.0,0.3003);(230.0,0.3003);(231.0,1.901902);(232.0,2.702703);(233.0,10.11011);(234.0,10.710711);(235.0,6.706707);(236.0,3.003003);(237.0,3.103103);(238.0,0.800801);(239.0,3.503504);(240.0,0.800801);(241.0,0.3003);(242.0,0.1001);(243.0,0.1001);(244.0,0.1001);(245.0,0.500501);(246.0,0.500501);(247.0,5.705706);(248.0,11.911912);(249.0,44.544545);(250.0,10.910911);(251.0,6.006006);(252.0,2.002002);(253.0,0.900901);(254.0,0.3003);(255.0,0.1001);(256.0,0.1001);(259.0,0.1001);(260.0,0.1001);(261.0,1.401401);(262.0,1.101101);(263.0,8.008008);(264.0,5.605606);(265.0,3.203203);(266.0,2.402402);(267.0,1.001001);(268.0,0.3003);(269.0,0.2002);(270.0,0.1001);(271.0,0.1001);(272.0,0.1001);(273.0,0.1001);(274.0,0.1001);(275.0,0.2002);(276.0,0.2002);(277.0,1.801802);(278.0,2.402402);(279.0,46.546547);(280.0,15.015015);(281.0,5.805806);(282.0,1.401401);(283.0,0.4004);(284.0,0.1001);(285.0,0.1001);(289.0,0.1001);(290.0,0.1001);(291.0,0.3003);(292.0,0.600601);(293.0,3.803804);(294.0,3.003003);(295.0,4.304304);(296.0,1.501502);(297.0,0.600601);(298.0,0.2002);(299.0,0.2002);(300.0,0.1001);(301.0,0.1001);(302.0,0.1001);(303.0,0.2002);(304.0,0.2002);(305.0,0.3003);(306.0,0.3003);(307.0,1.301301);(308.0,1.401401);(309.0,6.106106);(310.0,3.603604);(311.0,1.401401);(312.0,0.4004);(313.0,0.1001);(314.0,0.1001);(321.0,0.4004);(322.0,1.401401);(323.0,37.437437);(324.0,20.02002);(325.0,6.906907);(326.0,1.901902);(327.0,0.4004);(328.0,0.2002);(329.0,0.500501);(330.0,0.700701);(331.0,0.700701);(332.0,0.700701);(333.0,0.700701);(334.0,0.700701);(335.0,0.500501);(336.0,0.500501);(337.0,5.105105);(338.0,100.0);(339.0,39.239239);(340.0,14.714715);(341.0,3.503504);(342.0,0.800801);(343.0,0.2002);(344.0,0.4004);(345.0,0.600601);(346.0,0.600601);(347.0,0.600601);(348.0,0.600601);(349.0,0.500501);(350.0,0.3003);(351.0,0.3003);(352.0,4.004004);(353.0,51.151151);(354.0,18.818819);(355.0,7.107107);(356.0,1.601602);(357.0,0.3003);(358.0,0.2002);(359.0,0.4004);(360.0,0.600601);(361.0,0.600601);(362.0,0.600601);(363.0,0.600601);(364.0,0.500501);(365.0,0.2002);(366.0,0.2002);(367.0,10.610611);(368.0,79.97998);(369.0,24.724725);(370.0,9.70971);(371.0,2.002002);(372.0,0.4004);(373.0,0.1001)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.459618581);(43.98927962,1.847443179);(44.99710422,4.988106203);(49.00727602,1.547083594);(94.00492882,1.075095431);(97.02840262,1.037677106);(109.0284026,1.259207708);(152.0467905,2.313955285);(153.0546151,1.907944294);(154.0624397,2.053743537);(163.0389659,1.841242075);(164.0467905,4.104759464);(165.0546151,5.911612768);(176.0467905,2.830441835);(177.0546151,3.69246739);(178.0624397,9.160459152);(179.0658419,1.049459778);(179.0702643,5.302235269);(180.0780889,7.164704146);(192.0417046,1.334758817);(193.0495292,1.447260576);(194.0573538,2.315854349);(195.0651784,1.32866815);(196.073003,1.373197598);(206.0573538,5.238240371);(207.0651784,6.719094564);(208.0366187,2.323891702);(209.0444433,3.346761097);(223.0600925,2.197303236);(224.0679171,10.49665435);(225.0713268,1.33105839)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.03115062,1.415745498);(71.03115062,0.9519662647);(73.04679982,11.56290315);(74.04796012,0.9893941036);(74.05462442,0.8506481357);(75.02606472,3.527562075);(75.06244902,0.8098317782);(89.04171392,2.32739589);(90.04953852,0.8602763071);(165.036628,0.7732279895);(167.0522772,0.8841312972);(169.0679264,1.023280986);(225.0941389,0.8540051123);(235.0784897,1.49234183);(237.0941389,1.499804571);(249.0941389,1.810504468);(251.1097881,2.738224449);(267.1047022,0.8190859617);(278.0968776,0.8641279939);(279.1047022,3.584559769);(281.0839671,2.161060881);(294.0917917,0.8999871327);(295.0996163,3.329958636);(296.1074409,1.746823601);(297.1152655,1.73900809);(323.1129276,1.442962077);(352.1156663,1.48481795);(353.1234909,8.553929667);(354.1255492,2.446392358);(355.123447,0.9816309339);(368.1469647,1.13971678)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(43.98927962,0.9915123736);(44.99710422,2.783608686);(92.99710422,1.005343341);(94.00492882,0.8749142528);(109.0284026,1.033428015);(152.0467905,1.745884426);(153.0546151,1.50466268);(154.0624397,1.598625388);(163.0389659,1.234274664);(164.0467905,2.130012808);(165.0546151,3.546387829);(176.0467905,1.681455369);(177.0546151,3.163832288);(178.0624397,6.337180663);(179.0702643,3.790004175);(180.0780889,4.212888188);(189.0546151,0.9011440402);(191.03388,1.115632161);(192.0417046,1.086228701);(193.0495292,1.177782799);(194.0573538,1.884645697);(195.0651784,1.081272107);(196.073003,1.117510238);(206.0573538,6.602672213);(207.0607542,0.8328143415);(207.0651784,3.431858249);(208.0366187,1.891186507);(209.0444433,2.877970862);(223.0600925,1.788168625);(224.0679171,9.063504719);(225.0713268,1.149323736)
LC-MS/MS	DI-ESI-qTof	Positive	Not Available	View Spectrum	(117.031792,874.0);(118.039009,6043.0);(119.0467,40430.0);(120.050629,1555.0);(121.026711,2224.0);(123.041283,3003.0);(129.030365,2387.0);(130.038239,521.0);(131.046173,1141.0);(132.018097,7706.0);(133.024017,2860.0);(134.032913,1496.0);(135.040375,4024.0);(136.047592,4371.0);(137.056519,1356.0);(138.027313,377.0);(140.043488,2146.0);(145.024353,3852.0);(146.033783,4857.0);(147.041855,82266.0);(148.04628,3823.0);(149.018906,22094.0);(150.026855,1681.0);(151.034866,599.0);(153.04985,1976.0);(155.066116,1793.0);(157.035751,10737.0);(158.037338,506.0);(160.010834,1332.0);(161.018188,550.0);(162.026947,2052.0);(163.033813,3760.0);(164.04184,18814.0);(165.049988,1578.0);(166.058167,550.0);(170.056702,325.0);(173.022766,1597.0);(174.026871,3545.0);(175.034729,54101.0);(176.038376,3173.0);(177.015106,7277.0);(178.023514,1074.0);(179.06636,19088.0);(180.069687,1551.0);(183.060013,1328.0);(188.066055,420.0);(192.036743,57357.0);(193.041565,2769.0);(207.060745,19628.0);(208.065811,1006.0)
LC-MS/MS	DI-ESI-qTof	Negative	Not Available	View Spectrum	(121.035721,14879.0);(122.004356,175.0);(132.027008,126.0);(134.042892,731.0);(135.049881,6509.0);(138.842117,201.0);(148.024124,2557.0);(149.032013,33786.0);(152.017456,439.0);(163.04808,9066.0);(164.056107,2341.0);(165.027283,16230.0);(167.034988,101.0);(169.057953,195.0);(179.044907,107.0);(193.023193,54713.0);(207.040115,617.0);(208.048126,1066.0);(211.862457,117.0)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(96.6,0.189609);(104.3,0.151688);(141.2,46.605992);(146.7,0.303375);(148.8,0.189609);(163.6,1.2135);(164.3,1.441031);(177.6,0.265453);(179.3,1.365188);(193.1,0.151688);(208.2,2.085703);(223.0,58.0584);(223.3,100.0);(241.4,0.341297)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(59.0,13.214551);(119.0,0.668151);(120.8,0.445434);(124.5,0.296956);(131.9,0.519673);(134.7,0.965108);(141.0,28.1366);(147.0,7.275427);(148.9,40.831477);(152.2,0.222717);(163.1,2.227171);(164.1,100.0);(178.9,10.393467);(193.0,4.008909);(204.4,0.296956);(208.3,49.368968);(223.0,12.991834);(223.3,25.01856)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(59.1,23.082707);(74.7,0.300752);(89.0,0.902256);(90.8,0.676692);(92.8,1.654135);(117.0,1.804511);(117.5,0.451128);(119.0,1.052632);(121.1,20.977444);(131.9,1.729323);(134.0,0.300752);(135.1,4.736842);(138.7,0.225564);(141.1,0.75188);(144.5,0.37594);(146.1,0.225564);(146.9,1.428571);(149.1,100.0);(163.2,7.969925);(163.9,16.691729);(164.9,3.383459);(193.1,26.390977);(207.9,4.06015);(223.4,2.631579)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(59.2,32.40612);(65.0,2.225313);(75.0,1.112656);(79.2,0.973574);(89.3,2.781641);(90.9,1.947149);(93.2,40.194715);(104.2,3.337969);(104.9,0.973574);(117.2,0.69541);(117.9,0.69541);(121.2,100.0);(131.6,0.973574);(132.3,1.112656);(135.2,5.841446);(147.7,2.920723);(149.1,42.976356);(162.8,1.947149);(163.4,0.973574);(165.4,7.788595);(193.1,13.49096);(208.1,0.278164)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(41.3,2.762431);(59.0,39.226519);(64.8,6.353591);(68.7,1.104972);(74.9,3.59116);(77.0,1.933702);(78.7,1.104972);(93.2,100.0);(104.1,4.972376);(105.9,0.552486);(121.1,98.342541);(134.2,3.59116);(148.7,7.734807)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(75.0022,22.326715);(93.048,52.002786);(121.0467,66.61442);(135.0633,9.740509);(149.0435,98.554511);(163.0625,13.364681);(164.0708,80.825496);(165.0419,12.438175);(179.0961,12.373737);(193.0406,52.298851);(208.0669,64.298154);(223.0607,100.0);(223.0901,66.475096)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(93.0364,81.593137);(121.031,82.352941);(135.0472,16.911765);(149.0258,87.581699);(163.0419,22.50817);(164.0498,93.382353);(165.0217,21.715686);(179.0738,17.410131);(193.0166,86.928105);(208.0402,100.0);(223.0607,91.176471)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(91.0603,27.413537);(119.0575,21.069383);(147.0534,16.910673);(175.0498,25.366009);(193.0111,47.178018);(207.0767,35.529387);(208.0458,20.570762);(209.0432,100.0);(225.0763,18.756631)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(65.0428,13.135452);(76.0351,6.657191);(77.0423,6.033445);(89.0421,13.453177);(90.0501,6.237458);(91.0579,64.09699);(101.0428,5.210702);(118.0453,12.767559);(119.0529,56.714047);(121.0325,7.368729);(129.0368,8.854515);(132.0246,6.864548);(147.0487,44.155518);(149.0279,19.632107);(164.0514,7.635452);(175.044,70.376254);(192.0477,28.386288);(193.0053,9.105351);(207.0704,100.0);(209.0368,22.165552);(225.0763,7.510033)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(93.03293,100.0);(121.03139,37.14);(149.02789,21.02)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(93.03418,100.0);(121.0319,21.52)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(77.03943,3.2);(93.03329,55.76);(94.03374,7.01);(94.85854,2.3);(108.01733,2.4);(121.0287,100.0);(122.03393,6.01);(123.03546,2.2);(135.04562,8.71);(149.02197,42.14);(150.03232,2.6);(163.04407,2.2);(164.04994,1.9);(165.01923,12.51);(193.01303,32.13);(194.01974,1.9);(223.06937,2.5)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(93.02942,13.81);(93.03449,25.13);(94.03671,7.11);(121.0294,100.0);(122.02985,8.31);(135.04466,5.61);(148.01508,2.7);(149.02637,7.71);(150.02641,5.01);(163.04793,3.6);(165.0126,5.31);(193.0145,9.61);(194.01622,2.8)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(79.01887,2.2);(93.03349,23.32);(121.02863,41.54);(123.049,2.1);(131.00865,2.7);(135.04573,12.51);(136.05241,1.9);(149.0229,80.48);(150.02635,2.9);(151.04886,1.7);(159.75821,2.4);(163.03691,22.12);(164.04675,100.0);(165.02019,9.51);(166.02628,2.7);(167.0269,1.8);(179.07246,22.42);(182.56935,1.9);(193.01422,51.65);(203.63016,1.7);(208.03697,88.59);(209.03366,6.11);(210.05035,2.2);(223.06508,27.93)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(93.03645,100.0);(119.01063,50.05)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(66.0418,2.39);(76.0302,9.22);(77.0379,12.72);(79.0535,7.79);(80.0615,3.04);(89.0381,16.59);(90.046,8.44);(91.0537,100.0);(92.0573,5.5);(93.0333,4.03);(94.0407,1.21);(95.0489,5.77);(101.038,1.83);(104.0256,3.07);(105.0328,1.48);(107.0488,2.34);(117.0333,1.28);(118.0414,5.85);(119.0488,7.1);(121.0286,2.76);(135.0439,1.11);(147.044,1.77);(149.0226,8.76);(164.0468,1.28);(177.0183,1.33)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(149.0252,29.6);(150.0284,1.26);(152.0133,1.15);(163.041,11.26);(164.0488,67.38);(165.0528,3.47);(179.0721,2.94);(193.0153,90.01);(208.0387,100.0);(223.0626,8.59)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(65.03106,100.0);(104.02533,86.99)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(65.0033,5.6);(77.0393,1.69);(93.0347,100.0);(94.0384,2.66);(121.03,10.04);(149.0248,2.81);(165.0198,2.63);(193.0149,5.84)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(91.05439,29.7);(93.03282,8.7);(118.04156,15.1);(119.04608,22.8);(145.92859,13.2);(147.04478,23.3);(148.04385,9.1);(149.03056,8.2);(170.60333,7.8);(175.0437,25.6);(176.05031,8.7);(186.95346,24.2);(190.92755,9.1);(192.04239,30.6);(195.92957,18.3);(197.0489,18.7);(207.06245,84.5);(208.0578,12.3);(209.04695,9.6);(224.06841,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(91.0539,23.14);(93.0697,1.01);(95.0486,2.06);(103.0537,2.77);(119.0491,30.45);(120.0528,2.21);(123.0429,3.19);(147.0436,30.98);(148.0471,3.06);(149.0225,1.24);(155.0699,1.94);(164.0462,2.54);(175.0384,100.0);(176.042,10.04);(179.0701,4.27);(183.0653,3.22);(192.0411,45.2);(193.0465,3.39);(207.0648,81.06);(208.0682,8.37);(224.0679,2.25)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(175.0385,10.8);(183.0651,1.83);(207.0645,100.0);(208.0682,12.02);(224.0674,1.34);(225.0753,14.57)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(140.9957,2.2);(147.04617,1.4);(175.04341,5.0);(176.04422,2.6);(179.03511,1.4);(183.06032,2.6);(207.06657,100.0);(208.06845,7.3);(209.04109,1.1);(209.59201,1.1);(224.06662,37.0);(225.07578,18.7)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(149.0252,29.53);(150.0284,1.2);(152.0133,1.1);(163.041,11.21);(164.0488,67.37);(165.0528,3.4);(179.0721,2.9);(193.0153,89.99);(208.0387,100.0);(223.0626,8.51)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(91.0539,23.12);(93.0697,1.0);(95.0486,2.0);(103.0537,2.7);(119.0491,30.43);(120.0528,2.2);(123.0429,3.1);(147.0436,30.93);(148.0471,3.0);(149.0225,1.2);(155.0699,1.9);(164.0462,2.5);(175.0384,100.0);(176.042,10.01);(179.0701,4.2);(183.0653,3.2);(192.0411,45.15);(193.0465,3.3);(207.0648,80.98);(208.0682,8.31);(224.0679,2.2)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(149.02382,12.61);(163.04219,3.2);(164.04774,54.45);(165.04984,6.71);(179.06816,11.51);(193.01297,7.11);(194.01476,1.1);(208.03732,100.0);(209.0401,9.31);(223.06169,88.99)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(79.05,45.9);(89.04128,25.5);(91.05666,79.6);(95.04446,21.4);(100.92871,29.6);(105.03065,32.7);(109.37585,19.4);(116.0332,28.6);(117.03735,26.5);(118.04279,23.5);(119.05191,18.4);(121.02637,24.5);(134.01822,27.6);(135.05531,18.4);(147.04227,34.7);(149.02728,100.0);(177.01627,42.9);(209.03519,20.4)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(83.04665,3.4);(91.05445,15.2);(94.97477,2.7);(118.04179,5.8);(119.048,12.6);(120.0481,3.2);(121.02769,3.6);(122.04025,7.9);(132.0201,5.8);(133.03185,5.2);(134.03096,3.4);(141.00343,3.9);(141.96146,10.2);(147.04405,3.7);(148.04587,11.6);(150.03481,3.4);(175.03336,16.5);(176.04025,7.1);(183.06168,4.0);(192.037,8.9);(207.06398,100.0);(209.03462,10.7);(210.04521,4.8);(224.06784,21.3);(225.08607,9.4)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(135.04465,1.2);(149.02237,9.41);(163.0374,4.5);(164.04701,52.05);(165.04874,6.71);(179.07082,21.42);(180.07346,2.2);(193.01578,9.21);(208.03593,90.09);(209.04048,12.61);(210.04466,1.9);(223.05991,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(75.02828,3.21);(93.03485,12.91);(94.04113,4.05);(110.10468,2.36);(121.02678,21.77);(135.04518,8.1);(136.04543,2.53);(147.04825,1.94);(148.02103,1.94);(149.02441,39.92);(150.03572,2.28);(163.03757,26.08);(164.04895,74.09);(165.05269,10.63);(179.07254,11.98);(180.07204,2.03);(193.0155,32.91);(194.01158,2.11);(208.03699,100.0);(209.0407,10.8);(210.0359,2.03);(223.0663,34.09)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(91.05318,100.0);(120.01342,67.4);(121.03325,48.8);(149.02185,55.8)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(75.02828,3.2);(93.03485,12.91);(94.04113,4.1);(110.10468,2.4);(121.02678,21.82);(135.04518,8.11);(136.04543,2.5);(147.04825,1.9);(148.02103,1.9);(149.02441,39.94);(150.03572,2.3);(163.03757,26.13);(164.04895,74.07);(165.05269,10.61);(179.07254,12.01);(180.07204,2.0);(193.0155,32.93);(194.01158,2.1);(208.03699,100.0);(209.0407,10.81);(210.0359,2.0);(223.0663,34.13)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(91.05874,9.7);(101.03878,15.1);(105.02891,11.6);(118.03684,3.3);(119.05246,4.5);(120.05451,13.2);(121.02798,7.8);(132.0201,5.8);(136.05695,4.8);(138.97701,5.4);(140.9725,7.0);(147.04308,9.3);(149.02119,5.4);(153.05701,7.8);(155.06728,5.8);(164.04449,4.7);(172.54723,7.6);(174.03021,3.3);(175.03676,26.4);(176.04712,7.6);(177.05457,3.9);(182.96664,3.9);(192.04572,6.2);(207.06522,100.0);(208.06912,14.9);(209.0396,8.1);(224.06726,32.4);(225.09329,12.2)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(118.03849,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(137.00627,1.0);(149.0218,7.01);(163.03566,2.4);(164.04575,55.36);(165.04819,2.6);(166.05576,1.9);(179.07088,14.11);(180.07059,1.3);(193.01247,7.61);(208.03641,100.0);(209.04503,6.31);(223.06023,84.98)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(136.06107,2.1);(141.94478,1.4);(169.89487,1.7);(175.03958,20.4);(178.07416,2.0);(181.04611,3.6);(183.06389,3.5);(186.96068,2.8);(193.0569,2.3);(207.06288,100.0);(208.07677,4.0);(209.03149,1.2);(213.84946,1.1);(224.06778,45.5);(225.0777,13.2)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(141.9577,2.2);(142.9559,1.6);(148.19778,4.6);(156.63667,1.4);(163.04686,1.9);(175.03741,18.8);(182.98952,3.2);(184.98402,1.9);(192.01581,2.6);(193.05376,4.5);(194.06036,4.2);(196.05936,1.7);(197.05287,2.6);(207.06456,100.0);(208.0694,19.1);(223.05997,3.4);(224.0685,58.4);(225.06813,14.3)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(67.05193,28.7);(77.04057,38.3);(89.03667,16.8);(91.05793,100.0);(92.05647,18.0);(93.02618,14.4);(93.9325,12.6);(97.97482,21.6);(101.0362,15.0);(108.0603,16.2);(111.04319,12.0);(117.03325,17.4);(118.04205,16.2);(119.04986,27.5);(120.05177,11.4);(122.03365,21.0);(133.41154,19.8);(138.03445,14.4);(147.04892,13.2);(149.02324,23.4);(150.00836,18.6)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(66.03748,18.3);(77.04234,47.3);(91.04994,100.0);(92.02264,32.3);(93.02354,23.7);(96.03268,41.9);(98.94134,39.8);(119.05199,58.1);(120.05897,41.9);(121.02544,28.0);(127.04631,46.2);(135.04416,35.5);(136.0564,23.7);(145.02167,48.4);(147.05046,68.8);(148.03966,29.0);(149.02283,30.1);(150.02269,32.3);(161.02914,23.7);(174.02953,33.3);(175.04501,26.9);(181.04947,32.3);(182.05571,52.7)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(164.0488,7.04);(179.0721,3.16);(193.0152,1.76);(208.0387,34.89);(223.0619,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(93.0311,1.05);(121.02918,46.99);(135.04373,6.65);(149.02295,68.1);(163.04114,33.5);(164.04625,85.31);(165.022,16.61);(179.07085,1.05);(193.01631,100.0);(208.03893,73.03);(223.06024,7.01)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(65.03106,100.0);(104.02533,87.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(65.00388,2.3);(72.73853,3.3);(93.03352,65.47);(94.03489,7.91);(99.01027,2.3);(121.02897,100.0);(122.03174,11.71);(130.61456,2.3);(135.0459,10.31);(136.04471,3.5);(148.01215,3.7);(149.02773,15.02);(150.026,6.51);(163.03745,5.51);(164.03813,3.2);(165.02098,23.22);(193.01286,17.62);(194.01634,2.9)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(93.0322,10.51);(104.02637,1.9);(105.14139,1.8);(117.02692,1.8);(121.02901,34.43);(122.0345,2.2);(128.45326,1.6);(135.04849,4.9);(148.02112,1.8);(149.02585,46.75);(150.02277,4.8);(151.03175,2.4);(162.03188,1.7);(163.03493,6.81);(164.04822,100.0);(165.05461,6.31);(166.02394,1.1);(168.03348,1.9);(179.07025,15.62);(181.0768,1.4);(181.8833,1.3);(193.01437,47.95);(194.02155,2.4);(207.02547,1.7);(208.03624,77.68);(209.0349,2.6);(210.04308,1.0);(223.05692,25.53)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(27.0234751,0.0636246611);(44.99765427,0.1050087149);(57.03403978,0.1196249188);(59.04968984,0.0136186147);(71.01330434,1.437562421);(73.0289544,0.1780579146);(75.04460446,0.0141861979);(95.01330434,0.019828889);(121.0289544,0.0199507418);(135.0446045,0.0145087023);(139.0395191,0.0502435119);(149.0602545,0.1012406989);(151.0395191,0.059886289);(153.0551691,0.0214539543);(155.0708192,0.5705734952);(163.0395191,0.0804967767);(165.0187836,0.0142238439);(165.0551691,0.0565107763);(167.0344337,0.0221514407);(169.0500838,0.0175761014);(175.0395191,0.3518560705);(177.0551691,0.3557646487);(179.0344337,0.0112785867);(179.0708192,10.26211542);(181.0864693,0.9866810649);(191.0344337,0.2054989222);(193.0500838,0.7586598475);(195.0657338,0.3869613883);(207.0657338,37.14398695);(209.0449984,0.1959453449);(225.0762985,46.36092309)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(27.0234751,0.2181717035);(44.99765427,0.1018090811);(51.0234751,0.1356327083);(57.03403978,0.5189506584);(59.04968984,0.2649498304);(71.01330434,4.033639926);(73.0289544,0.3158761035);(75.04460446,0.9142234013);(95.01330434,0.4386670449);(107.0496898,0.3779304357);(121.0289544,0.2050687598);(125.0602545,0.1621319777);(135.0446045,0.2741018016);(139.0395191,0.2558912259);(149.0602545,5.887432213);(151.0395191,0.5485379785);(151.0759046,0.5759702827);(153.0551691,0.1680688848);(155.0708192,0.7095597033);(163.0395191,0.776911501);(165.0551691,0.7698026986);(175.0395191,4.993523559);(177.0551691,2.848517169);(179.0708192,27.50985838);(181.0864693,2.053283401);(191.0344337,0.4040521896);(193.0500838,3.16990488);(195.0657338,3.774395025);(207.0657338,22.43006169);(209.0449984,0.2203862648);(225.0762985,14.94268952)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,3.758621895);(44.99765427,0.9855047832);(51.0234751,1.776174117);(57.03403978,0.9415624856);(71.01330434,6.19277146);(73.0289544,1.018347389);(81.03403978,1.275137608);(95.01330434,3.58153545);(97.0289544,0.705119146);(107.0496898,10.43517614);(109.0653399,0.6807163734);(121.0289544,3.545586711);(123.0446045,0.8067091301);(135.0446045,1.591782141);(139.0395191,2.591131633);(149.0602545,10.92619252);(151.0395191,1.306380703);(153.0551691,0.9109292676);(155.0708192,0.7700578257);(163.0395191,11.4614855);(163.0759046,1.097249037);(165.0551691,5.278884346);(175.0395191,1.285643162);(177.0551691,2.509514676);(179.0344337,0.9293727015);(179.0708192,16.21945482);(181.0864693,1.757353799);(191.0344337,0.9358349372);(193.0500838,1.029088329);(207.0657338,2.924359909);(209.0449984,0.7723220054)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.2338297843);(31.01838972,0.2540904402);(44.99765427,0.1622121757);(55.01838972,0.2388944083);(57.03403978,0.1766265459);(68.99765427,0.0219676701);(85.0289544,0.014073154);(105.0340398,0.0146822402);(107.0133043,0.0176165319);(107.0496898,0.0151795363);(121.0289544,0.0124680223);(137.023869,0.2782412344);(147.0446045,0.1063747309);(149.023869,0.0275757872);(149.0602545,0.1069885348);(151.0395191,0.1313769649);(153.0551691,0.1324707366);(161.023869,0.0251822422);(161.0602545,0.1163165308);(163.0395191,1.178924371);(167.0344337,0.1066098044);(175.0395191,0.0171722026);(177.0187836,0.0240551314);(177.0551691,0.8170644091);(179.0708192,11.963803);(189.0187836,0.0128810754);(191.0344337,0.3775112536);(193.0500838,0.3965788911);(205.0500838,4.321122468);(207.0293483,0.7946850461);(223.0606485,77.90342508)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,0.2978260678);(31.01838972,0.2632980377);(44.99765427,1.10010174);(55.01838972,0.8175456775);(85.0289544,0.241184706);(105.0340398,0.2527270708);(107.0496898,0.6139670967);(119.0133043,0.5024358794);(123.0446045,0.8901161185);(133.0289544,0.2533484688);(137.023869,0.3028943155);(147.0446045,1.11149076);(149.023869,5.649633117);(149.0602545,1.212332249);(151.0395191,2.323582451);(161.023869,0.5535187307);(161.0602545,0.3571498279);(163.0031336,0.4158656261);(163.0395191,6.956924622);(165.0187836,1.647777322);(167.0344337,1.06413447);(175.0395191,0.2244091975);(177.0187836,0.7397038975);(177.0551691,2.411164133);(179.0708192,13.72298554);(189.0187836,0.4681630303);(191.0344337,2.199301636);(193.0500838,2.268832979);(205.0500838,6.517900975);(207.0293483,6.115430834);(223.0606485,38.50425342)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(44.99765427,5.479699475);(55.01838972,4.690232477);(71.01330434,1.658278381);(92.99765427,1.066471561);(105.0340398,5.582245779);(107.0133043,1.322351827);(107.0496898,2.070872409);(119.0133043,4.05670635);(121.0289544,1.446089275);(133.0289544,3.3133819);(135.008219,4.004779743);(137.023869,3.62101528);(147.0446045,2.591964294);(149.023869,3.560111048);(149.0602545,2.415995492);(151.0031336,1.41733167);(151.0395191,3.997448413);(161.023869,3.311998564);(163.0395191,10.5204148);(173.023869,1.072955623);(175.0395191,3.149996324);(177.0187836,5.995308761);(177.0551691,1.215278789);(179.0708192,1.819025006);(189.0187836,1.947675948);(190.9980482,1.848916852);(191.0344337,2.298552265);(193.0500838,2.444990485);(205.0500838,5.949362863);(207.0293483,4.881873171);(223.0606485,1.248675177)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(179.07137,9.01);(179.07137,9.01);(179.07137,9.01);(179.07137,9.01);(223.0612,100.0);(223.0612,100.0);(223.0612,100.0);(223.0612,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(92.9982,5.01);(107.05024,4.69);(135.04515,6.9);(137.02442,6.54);(137.02442,6.54);(137.02442,6.54);(137.02442,6.54);(147.04515,27.56);(147.04515,27.56);(149.0608,5.55);(149.0608,5.55);(163.04007,100.0);(163.04007,100.0);(179.07137,18.15);(179.07137,18.15);(179.07137,18.15);(179.07137,18.15);(191.03498,6.21);(191.03498,6.21);(191.03498,6.21);(191.03498,6.21);(191.03498,6.21);(205.05063,3.59);(205.05063,3.59);(205.05063,3.59);(221.04555,5.79);(221.04555,5.79);(223.0612,5.09);(223.0612,5.09);(223.0612,5.09);(223.0612,5.09)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,15.79);(55.01894,16.19);(55.01894,16.19);(69.03459,11.42);(79.01894,9.38);(81.03459,12.57);(93.03459,100.0);(95.01385,13.7);(95.01385,13.7);(95.05024,35.8);(97.0295,10.06);(97.0295,10.06);(107.05024,17.92);(109.0295,11.88);(109.0295,11.88);(121.0295,47.09);(121.0295,47.09);(121.0295,47.09);(123.04515,19.56);(137.02442,40.94);(137.02442,40.94);(137.02442,40.94);(137.02442,40.94);(139.04007,18.41);(149.02442,11.96);(151.04007,25.9);(151.04007,25.9);(163.04007,45.08);(163.04007,45.08);(221.04555,96.62);(221.04555,96.62)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(175.03897,14.95);(175.03897,14.95);(193.04954,18.76);(193.04954,18.76);(193.04954,18.76);(193.04954,18.76);(193.04954,18.76);(193.04954,18.76);(207.06519,100.0);(207.06519,100.0);(207.06519,100.0);(207.06519,100.0);(207.06519,100.0);(225.07575,41.56);(225.07575,41.56);(225.07575,41.56);(225.07575,41.56)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(135.04406,5.8);(135.04406,5.8);(135.04406,5.8);(147.04406,28.96);(147.04406,28.96);(165.05462,8.04);(165.05462,8.04);(165.05462,8.04);(165.05462,8.04);(165.05462,8.04);(175.03897,41.97);(175.03897,41.97);(177.05462,5.76);(177.05462,5.76);(177.05462,5.76);(177.05462,5.76);(179.07027,40.13);(179.07027,40.13);(179.07027,40.13);(179.07027,40.13);(179.07027,40.13);(179.07027,40.13);(189.05462,5.57);(189.05462,5.57);(207.06519,100.0);(207.06519,100.0);(207.06519,100.0);(207.06519,100.0);(207.06519,100.0);(225.07575,23.07);(225.07575,23.07);(225.07575,23.07);(225.07575,23.07)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,14.7);(51.02293,20.76);(55.01784,10.73);(55.01784,10.73);(65.03858,67.78);(79.01784,22.01);(79.01784,22.01);(93.03349,17.42);(95.01276,38.2);(97.02841,13.65);(105.03349,100.0);(107.04914,58.0);(109.02841,26.65);(109.02841,26.65);(109.06479,16.2);(111.04406,8.51);(121.02841,12.19);(121.02841,12.19);(121.02841,12.19);(133.02841,11.68);(135.04406,18.9);(135.04406,18.9);(135.04406,18.9);(137.05971,13.09);(137.05971,13.09);(137.05971,13.09);(147.04406,14.18);(147.04406,14.18);(149.02332,15.56);(149.02332,15.56);(149.05971,18.95);(149.05971,18.95);(151.03897,15.3);(151.07536,12.54);(151.07536,12.54);(153.05462,31.09);(153.05462,31.09);(153.05462,31.09);(153.05462,31.09);(165.05462,30.59);(165.05462,30.59);(165.05462,30.59);(165.05462,30.59);(165.05462,30.59);(177.05462,14.95);(177.05462,14.95);(177.05462,14.95);(177.05462,14.95);(179.07027,51.65);(179.07027,51.65);(179.07027,51.65);(179.07027,51.65);(179.07027,51.65);(179.07027,51.65);(181.04954,8.59);(209.04445,9.05);(209.04445,9.05);(209.04445,9.05);(209.04445,9.05);(223.0601,36.6);(223.0601,36.6);(223.0601,36.6)

Food Sources

Name	Group
American cranberry	Fruit, Berries	Publications	Show
Beer	Beverages, Alcoholic	Publications	Show
Cranberry	Fruit, Berries		Show
Olive, black	Fruit, Drupes	Publications	Show
Olive, green	Fruit, Drupes	Publications	Show
Orange juice	Beverages, Non-alcoholic	Publications	Show
Rapeseed	Oilseed crops	Publications	Show
Vinegar	Condiments and seasonings		Show
White wine	Beverages, Alcoholic		Show

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Cranberry (Poly)phenols		Sinapic acid	human	plasma, urine	host-gut microbiota co-metabolite	5h-8h	50-200 nmol/L	<1%	C₁₁H₁₂O₅	224.068473486	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Sinapic acid