PhytoHub: Showing entry for Gentisic acid

Gentisic acid

Identification

PhytoHub ID

PHUB000308

Name

Gentisic acid

Systematic Name

2,5-dihydroxybenzoic acid

Synonyms

2,5-Dihydroxybenzoic acid
5-Hydroxy-salicylic acid
hydroquinone carboxylic acid

CAS Number

490-79-9

Average Mass

154.121

Monoisotopic Mass

154.026608673

Chemical Formula

C₇H₆O₄

IUPAC Name

2,5-dihydroxybenzoic acid

InChI Key

WXTMDXOMEHJXQO-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)

SMILES

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

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.23e+01 g/l
LogS (ALOGPS): -1.10
LogP (ALOGPS): 1.23
Hydrogen Acceptors: 4
Hydrogen Donors: 3
Rotatable Bond Count: 1
Polar Surface Area: 77.76
Refractivity: 37.275999999999996
Polarizability: 13.769996529353268
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -5.9344305698921325
pKa (strongest acidic): 2.528177670281407
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

Taxonomy as Food Phytochemical

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

Taxonomy as Metabolite

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

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Benzene and substituted derivatives
Super-class: Benzenoids
Sub-class: Benzoic acids and derivatives
Direct Parent Name: Hydroxybenzoic acid derivatives
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Hydrocarbon derivatives", "Hydroquinones", "Monocarboxylic acids and derivatives", "Organic oxides", "Organooxygen compounds", "Salicylic acids", "Vinylogous acids"]
External Descriptor Annotations: ["dihydroxybenzoic acid"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzoic acid", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Dihydroxybenzoic acid", "Hydrocarbon derivative", "Hydroquinone", "Hydroxybenzoic acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Salicylic acid", "Salicylic acid or derivatives", "Vinylogous acid"]

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	(85.0,0.018018018);(86.0,0.003003003);(87.0,0.012012012);(88.0,0.004004004);(89.0,0.03003003);(90.0,0.011011011);(91.0,0.0550550551);(92.0,0.009009009);(93.0,0.032032032);(94.0,0.004004004);(95.0,0.023023023);(96.0,0.005005005);(97.0,0.014014014);(98.0,0.003003003);(99.0,0.009009009);(100.0,0.001001001);(101.0,0.005005005);(102.0,0.006006006);(103.0,0.0600600601);(104.0,0.039039039);(105.0,0.1051051051);(106.0,0.014014014);(107.0,0.029029029);(108.0,0.005005005);(109.0,0.026026026);(110.0,0.005005005);(111.0,0.012012012);(112.0,0.003003003);(113.0,0.004004004);(114.0,0.001001001);(115.0,0.039039039);(116.0,0.008008008);(117.0,0.032032032);(118.0,0.007007007);(119.0,0.0580580581);(120.0,0.011011011);(121.0,0.031031031);(122.0,0.008008008);(123.0,0.01001001);(124.0,0.002002002);(125.0,0.002002002);(126.0,0.008008008);(127.0,0.007007007);(128.0,0.005005005);(129.0,0.016016016);(130.0,0.002002002);(131.0,0.0510510511);(132.0,0.012012012);(133.0,0.1761761762);(134.0,0.033033033);(135.0,0.0880880881);(136.0,0.013013013);(137.0,0.033033033);(138.0,0.005005005);(139.0,0.003003003);(140.0,0.001001001);(141.0,0.015015015);(142.0,0.003003003);(143.0,0.022022022);(144.0,0.003003003);(145.0,0.015015015);(146.0,0.005005005);(147.0,0.1361361361);(148.0,0.027027027);(149.0,0.1791791792);(150.0,0.031031031);(151.0,0.028028028);(152.0,0.006006006);(153.0,0.008008008);(154.0,0.001001001);(155.0,0.004004004);(157.0,0.009009009);(158.0,0.001001001);(159.0,0.005005005);(160.0,0.001001001);(161.0,0.021021021);(162.0,0.006006006);(163.0,0.0540540541);(164.0,0.014014014);(165.0,0.024024024);(166.0,0.006006006);(167.0,0.016016016);(168.0,0.003003003);(169.0,0.004004004);(170.0,0.001001001);(171.0,0.001001001);(173.0,0.001001001);(175.0,0.003003003);(176.0,0.002002002);(177.0,0.021021021);(178.0,0.008008008);(179.0,0.036036036);(180.0,0.012012012);(181.0,0.016016016);(182.0,0.004004004);(183.0,0.003003003);(184.0,0.001001001);(185.0,0.001001001);(187.0,0.001001001);(188.0,0.001001001);(189.0,0.006006006);(190.0,0.002002002);(191.0,0.029029029);(192.0,0.012012012);(193.0,0.042042042);(194.0,0.012012012);(195.0,0.034034034);(196.0,0.016016016);(197.0,0.007007007);(198.0,0.002002002);(201.0,0.001001001);(203.0,0.003003003);(204.0,0.001001001);(205.0,0.005005005);(206.0,0.003003003);(207.0,0.038038038);(208.0,0.021021021);(209.0,0.037037037);(210.0,0.009009009);(211.0,0.007007007);(212.0,0.002002002);(213.0,0.001001001);(215.0,0.001001001);(217.0,0.002002002);(219.0,0.004004004);(220.0,0.002002002);(221.0,0.018018018);(222.0,0.008008008);(223.0,0.1781781782);(224.0,0.0510510511);(225.0,0.0500500501);(226.0,0.011011011);(227.0,0.003003003);(233.0,0.003003003);(234.0,0.002002002);(235.0,0.005005005);(236.0,0.003003003);(237.0,0.038038038);(238.0,0.015015015);(239.0,0.017017017);(240.0,0.006006006);(241.0,0.004004004);(242.0,0.001001001);(243.0,0.001001001);(247.0,0.005005005);(248.0,0.003003003);(249.0,0.018018018);(250.0,0.006006006);(251.0,0.021021021);(252.0,0.009009009);(253.0,0.009009009);(254.0,0.004004004);(255.0,0.001001001);(261.0,0.001001001);(262.0,0.001001001);(263.0,0.013013013);(264.0,0.008008008);(265.0,0.031031031);(266.0,0.015015015);(267.0,0.1251251251);(268.0,0.0540540541);(269.0,0.02002002);(270.0,0.004004004);(271.0,0.001001001);(279.0,0.005005005);(280.0,0.004004004);(281.0,0.0510510511);(282.0,0.0500500501);(283.0,0.023023023);(284.0,0.008008008);(285.0,0.001001001);(295.0,0.001001001);(296.0,0.002002002);(297.0,0.0550550551);(298.0,0.036036036);(299.0,0.027027027);(300.0,0.014014014);(301.0,0.004004004);(302.0,0.001001001);(303.0,0.001001001);(307.0,0.001001001);(308.0,0.001001001);(309.0,0.002002002);(310.0,0.001001001);(311.0,0.001001001);(312.0,0.001001001);(313.0,0.005005005);(314.0,0.005005005);(315.0,0.005005005);(316.0,0.002002002);(317.0,0.001001001);(318.0,0.001001001);(319.0,0.001001001);(320.0,0.001001001);(321.0,0.006006006);(322.0,0.008008008);(323.0,0.005005005);(324.0,0.003003003);(325.0,0.002002002);(326.0,0.001001001);(327.0,0.001001001);(336.0,0.001001001);(337.0,0.016016016);(338.0,0.03003003);(339.0,0.014014014);(340.0,0.006006006);(341.0,0.002002002);(347.0,0.001001001);(348.0,0.001001001);(349.0,0.001001001);(350.0,0.001001001);(351.0,0.001001001);(352.0,0.001001001);(353.0,0.006006006);(354.0,0.043043043);(355.0,1.0);(356.0,0.5335335335);(357.0,0.2302302302);(358.0,0.0720720721);(359.0,0.017017017);(360.0,0.003003003);(369.0,0.001001001);(370.0,0.023023023);(371.0,0.016016016);(372.0,0.005005005);(373.0,0.001001001)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.026);(71.0,0.031);(72.0,0.068);(76.0,0.045);(77.0,0.14);(78.0,0.043);(79.0,0.072);(80.0,0.007);(81.0,0.022);(82.0,0.016);(83.0,0.143);(84.0,0.023);(85.0,0.04);(86.0,0.006);(87.0,0.025);(88.0,0.007);(89.0,0.062);(90.0,0.021);(91.0,0.138);(92.0,0.02);(93.0,0.071);(94.0,0.01);(95.0,0.054);(96.0,0.013);(97.0,0.031);(98.0,0.007);(99.0,0.021);(100.0,0.003);(101.0,0.012);(102.0,0.013);(103.0,0.119);(104.0,0.076);(105.0,0.243);(106.0,0.032);(107.0,0.063);(108.0,0.012);(109.0,0.058);(110.0,0.012);(111.0,0.025);(112.0,0.006);(113.0,0.011);(114.0,0.002);(115.0,0.084);(116.0,0.016);(117.0,0.07);(118.0,0.017);(119.0,0.122);(120.0,0.021);(121.0,0.068);(122.0,0.015);(123.0,0.022);(124.0,0.006);(125.0,0.006);(126.0,0.013);(127.0,0.015);(128.0,0.013);(129.0,0.034);(130.0,0.006);(131.0,0.116);(132.0,0.022);(133.0,0.369);(134.0,0.062);(135.0,0.181);(136.0,0.025);(137.0,0.069);(138.0,0.01);(139.0,0.007);(140.0,0.002);(141.0,0.028);(142.0,0.006);(143.0,0.044);(144.0,0.008);(145.0,0.032);(146.0,0.008);(150.0,0.073);(151.0,0.063);(152.0,0.013);(153.0,0.016);(154.0,0.003);(155.0,0.01);(156.0,0.002);(157.0,0.018);(158.0,0.004);(159.0,0.013);(160.0,0.003);(161.0,0.044);(162.0,0.012);(163.0,0.115);(164.0,0.028);(165.0,0.049);(166.0,0.011);(167.0,0.033);(168.0,0.006);(169.0,0.01);(170.0,0.004);(171.0,0.003);(172.0,0.001);(173.0,0.004);(174.0,0.002);(175.0,0.01);(176.0,0.004);(177.0,0.042);(178.0,0.014);(179.0,0.073);(180.0,0.022);(181.0,0.031);(182.0,0.007);(183.0,0.007);(184.0,0.002);(185.0,0.004);(186.0,0.001);(187.0,0.005);(188.0,0.002);(189.0,0.015);(190.0,0.005);(191.0,0.063);(192.0,0.02);(193.0,0.087);(194.0,0.021);(195.0,0.069);(196.0,0.024);(197.0,0.012);(198.0,0.003);(199.0,0.002);(200.0,0.001);(201.0,0.002);(202.0,0.001);(203.0,0.008);(204.0,0.003);(205.0,0.013);(206.0,0.008);(207.0,0.08);(208.0,0.035);(209.0,0.074);(210.0,0.016);(211.0,0.014);(212.0,0.004);(213.0,0.002);(214.0,0.001);(215.0,0.002);(216.0,0.001);(217.0,0.004);(218.0,0.002);(219.0,0.01);(220.0,0.004);(221.0,0.035);(222.0,0.013);(223.0,0.333);(224.0,0.081);(225.0,0.078);(226.0,0.016);(227.0,0.006);(228.0,0.002);(229.0,0.001);(230.0,0.001);(231.0,0.002);(232.0,0.001);(233.0,0.008);(234.0,0.004);(235.0,0.011);(236.0,0.006);(237.0,0.07);(238.0,0.02);(239.0,0.03);(240.0,0.009);(241.0,0.005);(242.0,0.002);(243.0,0.002);(244.0,0.001);(245.0,0.002);(246.0,0.001);(247.0,0.012);(248.0,0.005);(249.0,0.041);(250.0,0.012);(251.0,0.037);(252.0,0.014);(253.0,0.017);(254.0,0.007);(255.0,0.004);(256.0,0.002);(257.0,0.001);(258.0,0.001);(259.0,0.001);(260.0,0.001);(261.0,0.004);(262.0,0.002);(263.0,0.032);(264.0,0.011);(265.0,0.064);(266.0,0.02);(267.0,0.229);(268.0,0.058);(269.0,0.026);(270.0,0.005);(271.0,0.002);(272.0,0.001);(273.0,0.001);(274.0,0.001);(275.0,0.001);(276.0,0.001);(277.0,0.002);(278.0,0.001);(279.0,0.012);(280.0,0.008);(281.0,0.112);(282.0,0.065);(283.0,0.029);(284.0,0.009);(285.0,0.003);(286.0,0.001);(287.0,0.001);(288.0,0.001);(289.0,0.001);(290.0,0.001);(291.0,0.002);(292.0,0.001);(293.0,0.002);(294.0,0.001);(295.0,0.004);(296.0,0.003);(297.0,0.128);(298.0,0.047);(299.0,0.035);(300.0,0.011);(301.0,0.004);(302.0,0.002);(303.0,0.002);(304.0,0.001);(305.0,0.003);(306.0,0.002);(307.0,0.004);(308.0,0.002);(309.0,0.004);(310.0,0.002);(311.0,0.003);(312.0,0.002);(313.0,0.013);(314.0,0.007);(315.0,0.006);(316.0,0.003);(317.0,0.002);(318.0,0.002);(319.0,0.002);(320.0,0.002);(321.0,0.016);(322.0,0.012);(323.0,0.007);(324.0,0.004);(325.0,0.003);(326.0,0.002);(327.0,0.001);(328.0,0.001);(329.0,0.001);(330.0,0.001);(331.0,0.001);(332.0,0.001);(333.0,0.001);(334.0,0.001);(335.0,0.001);(336.0,0.002);(337.0,0.024);(338.0,0.027);(339.0,0.013);(340.0,0.005);(341.0,0.002);(342.0,0.001);(343.0,0.001);(344.0,0.001);(345.0,0.002);(346.0,0.002);(347.0,0.002);(348.0,0.002);(349.0,0.002);(350.0,0.002);(351.0,0.002);(352.0,0.002);(353.0,0.009);(354.0,0.066);(355.0,1.0);(356.0,0.386);(357.0,0.194);(358.0,0.048);(359.0,0.012);(360.0,0.002);(361.0,0.001);(362.0,0.001);(363.0,0.001);(364.0,0.001);(365.0,0.001);(366.0,0.0);(367.0,0.0);(368.0,0.0);(369.0,0.001);(370.0,0.027);(371.0,0.01);(372.0,0.005);(373.0,0.001);(374.0,0.0);(375.0,0.0);(376.0,0.0);(377.0,0.0);(378.0,0.0);(379.0,0.0);(380.0,0.0);(381.0,0.0);(394.0,0.0);(395.0,0.0);(396.0,0.0);(397.0,0.0);(398.0,0.0);(411.0,0.0);(412.0,0.0);(413.0,0.0);(414.0,0.0);(415.0,0.0);(430.0,0.0);(432.0,0.0);(555.0,0.0);(582.0,0.0)
GC-MS	EI-B	positive	Not Available	View Spectrum	(420.0,1.24);(450.0,2.65);(500.0,4.55);(510.0,9.42);(520.0,30.23);(530.0,18.76);(540.0,10.36);(550.0,4.77);(610.0,1.52);(620.0,2.32);(630.0,3.04);(680.0,1.22);(690.0,3.27);(790.0,5.12);(800.0,32.68);(810.0,5.81);(820.0,11.68);(1070.0,3.28);(1080.0,28.87);(1090.0,3.43);(1100.0,1.73);(1350.0,3.5);(1360.0,99.99);(1370.0,9.63);(1380.0,1.05);(1540.0,32.4);(1550.0,2.64)
GC-MS	EI-B	positive	Not Available	View Spectrum	(86.1,0.041368);(87.1,0.203213);(88.0,0.036801);(89.05,0.416231);(90.05,0.158219);(91.05,1.254604);(92.05,0.128402);(93.05,0.516293);(94.1,0.069708);(95.1,0.360089);(96.1,0.195289);(97.1,0.273458);(98.1,0.047546);(99.05,0.1511);(100.1,0.084751);(101.1,0.076423);(102.1,0.097644);(103.05,0.883904);(104.1,0.593925);(105.1,2.911739);(106.1,0.340345);(107.1,0.46324);(108.1,0.089451);(109.1,0.472911);(110.1,0.052113);(111.05,0.169904);(112.1,0.075752);(113.1,0.085691);(114.1,0.034518);(115.1,0.757651);(116.15,0.177157);(117.05,0.760875);(118.1,0.159831);(119.1,1.174151);(120.1,0.189245);(121.1,0.547722);(122.1,0.108792);(123.1,0.210063);(124.1,0.103017);(125.1,0.061112);(126.1,0.102211);(127.1,0.13955);(128.1,0.157682);(129.15,0.432752);(130.1,0.091466);(131.1,1.459429);(132.15,0.27789);(133.1,4.095023);(134.1,0.648724);(135.1,1.728723);(136.15,0.268623);(137.1,0.521397);(138.1,0.079378);(139.1,0.072797);(140.1,0.02928);(141.15,0.324228);(142.1,0.073871);(143.15,0.407635);(144.1,0.084348);(145.15,0.39501);(146.2,0.0916);(147.15,4.65631);(148.15,0.822792);(149.15,6.428282);(150.15,0.932122);(151.1,0.740862);(152.15,0.145728);(153.2,0.12773);(154.2,0.016655);(155.2,0.079781);(156.2,0.029146);(157.1,0.200393);(158.1,0.047815);(159.15,0.170173);(160.1,0.046337);(161.1,0.494803);(162.1,0.130954);(163.15,1.570504);(164.1,0.367342);(165.1,0.540201);(166.1,0.112284);(167.1,0.339002);(168.1,0.052113);(169.1,0.120074);(170.1,0.079781);(171.1,0.055739);(172.1,0.020281);(173.1,0.057217);(174.1,0.022296);(175.1,0.129745);(176.1,0.059231);(177.1,0.639457);(178.1,0.235448);(179.1,1.093564);(180.15,0.234105);(181.1,0.322213);(182.1,0.084751);(183.1,0.054933);(184.1,0.016386);(185.1,0.039219);(186.1,0.023505);(187.1,0.06823);(188.1,0.017729);(189.1,0.250625);(190.1,0.069976);(191.1,0.958715);(192.1,0.249013);(193.1,1.303896);(194.05,0.29938);(195.1,0.803854);(196.1,0.214361);(197.1,0.117388);(198.1,0.016252);(199.1,0.024445);(200.1,0.004432);(201.1,0.028743);(202.1,0.021221);(203.1,0.178231);(204.1,0.03519);(205.1,0.220002);(206.1,0.130551);(207.1,1.635242);(208.05,0.674781);(209.05,1.277168);(210.05,0.25546);(211.1,0.276279);(212.1,0.03895);(213.1,0.035995);(214.1,0.009939);(215.1,0.023773);(216.1,0.009133);(217.1,0.084079);(218.1,0.035995);(219.05,0.190319);(220.1,0.06635);(221.05,0.689958);(222.15,0.234374);(223.1,5.31672);(224.1,1.173479);(225.1,1.637391);(226.05,0.325571);(227.1,0.122358);(228.1,0.026056);(229.1,0.022699);(230.1,0.004835);(231.1,0.058291);(232.1,0.040696);(233.1,0.227524);(234.1,0.05856);(235.1,0.239746);(236.15,0.136998);(237.1,1.839396);(238.1,0.500982);(239.15,0.871681);(240.15,0.204288);(241.2,0.09751);(242.2,0.019207);(243.2,0.020684);(244.2,0.009939);(245.2,0.035593);(246.1,0.036398);(247.1,0.357);(248.1,0.085019);(249.1,1.325654);(250.1,0.330003);(251.1,0.894112);(252.15,0.297769);(253.05,0.523412);(254.05,0.132297);(255.0,0.079781);(256.0,0.013834);(257.0,0.007253);(258.0,0.008059);(259.0,0.02337);(260.0,0.017729);(261.0,0.09469);(262.2,0.047546);(263.15,1.209475);(264.15,0.320064);(265.15,2.045161);(266.15,0.502594);(267.1,4.839243);(268.1,1.102966);(269.1,0.506354);(270.1,0.120612);(271.1,0.029549);(272.1,0.014237);(273.1,0.003223);(274.1,0.005507);(275.1,0.01746);(276.1,0.011282);(277.1,0.06044);(278.1,0.028743);(279.15,0.482581);(280.25,0.304484);(281.2,4.370898);(282.15,1.688027);(283.15,0.82521);(284.15,0.202273);(285.1,0.0732);(286.1,0.015849);(287.1,0.018132);(289.1,0.033175);(290.1,0.025519);(291.1,0.048486);(292.1,0.020147);(293.1,0.080856);(294.1,0.026997);(295.15,0.190051);(296.2,0.092675);(297.15,6.366901);(298.15,1.953292);(299.1,1.060658);(300.15,0.221345);(301.2,0.077229);(302.2,0.018132);(303.2,0.038816);(304.2,0.018804);(305.2,0.095764);(306.2,0.040965);(307.2,0.118328);(308.2,0.033041);(309.15,0.159293);(310.1,0.047815);(311.15,0.147608);(312.2,0.091063);(313.2,0.828165);(314.15,0.294814);(315.3,0.145191);(316.3,0.05171);(318.3,0.003492);(319.3,0.023907);(320.2,0.006313);(321.15,0.849251);(322.15,0.231956);(323.15,0.205497);(324.2,0.062589);(325.2,0.070379);(326.2,0.044323);(327.2,0.009805);(328.2,0.002821);(329.2,0.009939);(330.2,0.000269);(331.2,0.003895);(332.2,0.009805);(333.2,0.000806);(335.2,0.022833);(336.2,0.02337);(337.2,2.642981);(338.15,0.860534);(339.15,0.522069);(340.1,0.1327);(341.1,0.119537);(342.1,0.018804);(343.1,0.018535);(344.1,0.00873);(345.1,0.002418);(346.1,0.01746);(347.1,0.004029);(348.1,0.010879);(349.1,0.017326);(350.1,0.010611);(351.1,0.009402);(352.1,0.013163);(353.15,0.297903);(354.25,1.023319);(355.2,100.0);(356.2,30.286567);(357.2,14.731014);(358.15,3.19339);(359.2,0.824941);(360.2,0.161442);(361.2,0.036667);(362.2,0.022699);(364.2,0.0137);(365.2,0.014909);(367.2,0.005104);(368.2,0.012625);(369.25,0.128267);(370.25,3.254904);(371.2,1.045346);(372.2,0.552154);(373.2,0.115239);(374.2,0.048889);(375.2,0.002418);(376.2,0.004432);(377.2,0.002955);(379.2,0.004835);(380.2,0.014506);(381.2,0.014506);(382.2,0.001074);(383.2,0.006984);(385.2,0.013028);(387.2,0.013431);(388.2,0.014103);(389.2,0.005641);(390.2,0.017058);(393.2,0.002149);(395.2,0.019072);(396.2,0.004835);(397.2,0.008327);(398.2,0.005641);(399.2,0.009939);(400.2,0.016252);(403.2,0.002552);(404.2,0.006313);(405.2,0.013028);(406.2,0.011282);(407.2,0.009402);(408.2,0.000806);(409.2,0.005641);(410.2,0.005507);(411.2,0.00188);(412.2,0.002955);(413.2,0.016386);(414.2,0.012088);(415.2,0.004029);(416.2,0.014774);(417.2,0.008327);(418.2,0.008462);(419.2,0.006716);(420.2,0.013834);(421.2,0.003895);(422.2,0.008059);(423.2,0.002821);(424.2,0.003223);(425.2,0.002149);(426.2,0.006581);(427.2,0.001343);(429.2,0.009939);(431.2,0.006178);(432.2,0.006313);(433.2,0.011014);(434.2,0.003626);(435.2,0.006984);(436.2,0.00591);(438.2,0.001074);(440.2,0.002821);(442.2,0.014103);(443.2,0.009805);(444.2,0.00779);(445.2,0.004029);(447.2,0.003223);(450.2,0.007387);(453.2,0.008327);(454.2,0.00591);(455.2,0.006581);(456.2,0.000269);(457.2,0.006178);(458.2,0.003895);(459.2,0.013163);(460.2,0.008059);(462.2,0.006313);(463.2,0.001746);(464.2,0.000403);(465.2,0.004164);(466.2,0.006178);(468.2,0.001074);(469.2,0.001343);(470.2,0.008462);(471.2,0.01276);(473.2,0.001746);(474.2,0.016386);(475.2,0.014103);(476.2,0.002149);(478.2,0.003626);(479.2,0.012357);(480.2,0.009536);(482.2,0.000672);(483.2,0.001074);(484.2,0.006313);(485.2,0.015849);(486.2,0.009805);(487.2,0.007656);(488.2,0.001477);(489.2,0.004567);(493.2,0.006178);(494.2,0.008327);(495.2,0.008327);(497.2,0.014774);(498.2,0.003895);(499.2,0.013834)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,1.801802);(86.0,0.3003);(87.0,1.201201);(88.0,0.4004);(89.0,3.003003);(90.0,1.101101);(91.0,5.505506);(92.0,0.900901);(93.0,3.203203);(94.0,0.4004);(95.0,2.302302);(96.0,0.500501);(97.0,1.401401);(98.0,0.3003);(99.0,0.900901);(100.0,0.1001);(101.0,0.500501);(102.0,0.600601);(103.0,6.006006);(104.0,3.903904);(105.0,10.510511);(106.0,1.401401);(107.0,2.902903);(108.0,0.500501);(109.0,2.602603);(110.0,0.500501);(111.0,1.201201);(112.0,0.3003);(113.0,0.4004);(114.0,0.1001);(115.0,3.903904);(116.0,0.800801);(117.0,3.203203);(118.0,0.700701);(119.0,5.805806);(120.0,1.101101);(121.0,3.103103);(122.0,0.800801);(123.0,1.001001);(124.0,0.2002);(125.0,0.2002);(126.0,0.800801);(127.0,0.700701);(128.0,0.500501);(129.0,1.601602);(130.0,0.2002);(131.0,5.105105);(132.0,1.201201);(133.0,17.617618);(134.0,3.303303);(135.0,8.808809);(136.0,1.301301);(137.0,3.303303);(138.0,0.500501);(139.0,0.3003);(140.0,0.1001);(141.0,1.501502);(142.0,0.3003);(143.0,2.202202);(144.0,0.3003);(145.0,1.501502);(146.0,0.500501);(147.0,13.613614);(148.0,2.702703);(149.0,17.917918);(150.0,3.103103);(151.0,2.802803);(152.0,0.600601);(153.0,0.800801);(154.0,0.1001);(155.0,0.4004);(157.0,0.900901);(158.0,0.1001);(159.0,0.500501);(160.0,0.1001);(161.0,2.102102);(162.0,0.600601);(163.0,5.405405);(164.0,1.401401);(165.0,2.402402);(166.0,0.600601);(167.0,1.601602);(168.0,0.3003);(169.0,0.4004);(170.0,0.1001);(171.0,0.1001);(173.0,0.1001);(175.0,0.3003);(176.0,0.2002);(177.0,2.102102);(178.0,0.800801);(179.0,3.603604);(180.0,1.201201);(181.0,1.601602);(182.0,0.4004);(183.0,0.3003);(184.0,0.1001);(185.0,0.1001);(187.0,0.1001);(188.0,0.1001);(189.0,0.600601);(190.0,0.2002);(191.0,2.902903);(192.0,1.201201);(193.0,4.204204);(194.0,1.201201);(195.0,3.403403);(196.0,1.601602);(197.0,0.700701);(198.0,0.2002);(201.0,0.1001);(203.0,0.3003);(204.0,0.1001);(205.0,0.500501);(206.0,0.3003);(207.0,3.803804);(208.0,2.102102);(209.0,3.703704);(210.0,0.900901);(211.0,0.700701);(212.0,0.2002);(213.0,0.1001);(215.0,0.1001);(217.0,0.2002);(219.0,0.4004);(220.0,0.2002);(221.0,1.801802);(222.0,0.800801);(223.0,17.817818);(224.0,5.105105);(225.0,5.005005);(226.0,1.101101);(227.0,0.3003);(233.0,0.3003);(234.0,0.2002);(235.0,0.500501);(236.0,0.3003);(237.0,3.803804);(238.0,1.501502);(239.0,1.701702);(240.0,0.600601);(241.0,0.4004);(242.0,0.1001);(243.0,0.1001);(247.0,0.500501);(248.0,0.3003);(249.0,1.801802);(250.0,0.600601);(251.0,2.102102);(252.0,0.900901);(253.0,0.900901);(254.0,0.4004);(255.0,0.1001);(261.0,0.1001);(262.0,0.1001);(263.0,1.301301);(264.0,0.800801);(265.0,3.103103);(266.0,1.501502);(267.0,12.512513);(268.0,5.405405);(269.0,2.002002);(270.0,0.4004);(271.0,0.1001);(279.0,0.500501);(280.0,0.4004);(281.0,5.105105);(282.0,5.005005);(283.0,2.302302);(284.0,0.800801);(285.0,0.1001);(295.0,0.1001);(296.0,0.2002);(297.0,5.505506);(298.0,3.603604);(299.0,2.702703);(300.0,1.401401);(301.0,0.4004);(302.0,0.1001);(303.0,0.1001);(307.0,0.1001);(308.0,0.1001);(309.0,0.2002);(310.0,0.1001);(311.0,0.1001);(312.0,0.1001);(313.0,0.500501);(314.0,0.500501);(315.0,0.500501);(316.0,0.2002);(317.0,0.1001);(318.0,0.1001);(319.0,0.1001);(320.0,0.1001);(321.0,0.600601);(322.0,0.800801);(323.0,0.500501);(324.0,0.3003);(325.0,0.2002);(326.0,0.1001);(327.0,0.1001);(336.0,0.1001);(337.0,1.601602);(338.0,3.003003);(339.0,1.401401);(340.0,0.600601);(341.0,0.2002);(347.0,0.1001);(348.0,0.1001);(349.0,0.1001);(350.0,0.1001);(351.0,0.1001);(352.0,0.1001);(353.0,0.600601);(354.0,4.304304);(355.0,100.0);(356.0,53.353353);(357.0,23.023023);(358.0,7.207207);(359.0,1.701702);(360.0,0.3003);(369.0,0.1001);(370.0,2.302302);(371.0,1.601602);(372.0,0.500501);(373.0,0.1001)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.026);(71.0,0.031);(72.0,0.068);(76.0,0.045);(77.0,0.14);(78.0,0.043);(79.0,0.072);(80.0,0.007);(81.0,0.022);(82.0,0.016);(83.0,0.143);(84.0,0.023);(85.0,0.04);(86.0,0.006);(87.0,0.025);(88.0,0.007);(89.0,0.062);(90.0,0.021);(91.0,0.138);(92.0,0.02);(93.0,0.071);(94.0,0.01);(95.0,0.054);(96.0,0.013);(97.0,0.031);(98.0,0.007);(99.0,0.021);(100.0,0.003);(101.0,0.012);(102.0,0.013);(103.0,0.119);(104.0,0.076);(105.0,0.243);(106.0,0.032);(107.0,0.063);(108.0,0.012);(109.0,0.058);(110.0,0.012);(111.0,0.025);(112.0,0.006);(113.0,0.011);(114.0,0.002);(115.0,0.084);(116.0,0.016);(117.0,0.07);(118.0,0.017);(119.0,0.122);(120.0,0.021);(121.0,0.068);(122.0,0.015);(123.0,0.022);(124.0,0.006);(125.0,0.006);(126.0,0.013);(127.0,0.015);(128.0,0.013);(129.0,0.034);(130.0,0.006);(131.0,0.116);(132.0,0.022);(133.0,0.369);(134.0,0.062);(135.0,0.181);(136.0,0.025);(137.0,0.069);(138.0,0.01);(139.0,0.007);(140.0,0.002);(141.0,0.028);(142.0,0.006);(143.0,0.044);(144.0,0.008);(145.0,0.032);(146.0,0.008);(150.0,0.073);(151.0,0.063);(152.0,0.013);(153.0,0.016);(154.0,0.003);(155.0,0.01);(156.0,0.002);(157.0,0.018);(158.0,0.004);(159.0,0.013);(160.0,0.003);(161.0,0.044);(162.0,0.012);(163.0,0.115);(164.0,0.028);(165.0,0.049);(166.0,0.011);(167.0,0.033);(168.0,0.006);(169.0,0.01);(170.0,0.004);(171.0,0.003);(172.0,0.001);(173.0,0.004);(174.0,0.002);(175.0,0.01);(176.0,0.004);(177.0,0.042);(178.0,0.014);(179.0,0.073);(180.0,0.022);(181.0,0.031);(182.0,0.007);(183.0,0.007);(184.0,0.002);(185.0,0.004);(186.0,0.001);(187.0,0.005);(188.0,0.002);(189.0,0.015);(190.0,0.005);(191.0,0.063);(192.0,0.02);(193.0,0.087);(194.0,0.021);(195.0,0.069);(196.0,0.024);(197.0,0.012);(198.0,0.003);(199.0,0.002);(200.0,0.001);(201.0,0.002);(202.0,0.001);(203.0,0.008);(204.0,0.003);(205.0,0.013);(206.0,0.008);(207.0,0.08);(208.0,0.035);(209.0,0.074);(210.0,0.016);(211.0,0.014);(212.0,0.004);(213.0,0.002);(214.0,0.001);(215.0,0.002);(216.0,0.001);(217.0,0.004);(218.0,0.002);(219.0,0.01);(220.0,0.004);(221.0,0.035);(222.0,0.013);(223.0,0.333);(224.0,0.081);(225.0,0.078);(226.0,0.016);(227.0,0.006);(228.0,0.002);(229.0,0.001);(230.0,0.001);(231.0,0.002);(232.0,0.001);(233.0,0.008);(234.0,0.004);(235.0,0.011);(236.0,0.006);(237.0,0.07);(238.0,0.02);(239.0,0.03);(240.0,0.009);(241.0,0.005);(242.0,0.002);(243.0,0.002);(244.0,0.001);(245.0,0.002);(246.0,0.001);(247.0,0.012);(248.0,0.005);(249.0,0.041);(250.0,0.012);(251.0,0.037);(252.0,0.014);(253.0,0.017);(254.0,0.007);(255.0,0.004);(256.0,0.002);(257.0,0.001);(258.0,0.001);(259.0,0.001);(260.0,0.001);(261.0,0.004);(262.0,0.002);(263.0,0.032);(264.0,0.011);(265.0,0.064);(266.0,0.02);(267.0,0.229);(268.0,0.058);(269.0,0.026);(270.0,0.005);(271.0,0.002);(272.0,0.001);(273.0,0.001);(274.0,0.001);(275.0,0.001);(276.0,0.001);(277.0,0.002);(278.0,0.001);(279.0,0.012);(280.0,0.008);(281.0,0.112);(282.0,0.065);(283.0,0.029);(284.0,0.009);(285.0,0.003);(286.0,0.001);(287.0,0.001);(288.0,0.001);(289.0,0.001);(290.0,0.001);(291.0,0.002);(292.0,0.001);(293.0,0.002);(294.0,0.001);(295.0,0.004);(296.0,0.003);(297.0,0.128);(298.0,0.047);(299.0,0.035);(300.0,0.011);(301.0,0.004);(302.0,0.002);(303.0,0.002);(304.0,0.001);(305.0,0.003);(306.0,0.002);(307.0,0.004);(308.0,0.002);(309.0,0.004);(310.0,0.002);(311.0,0.003);(312.0,0.002);(313.0,0.013);(314.0,0.007);(315.0,0.006);(316.0,0.003);(317.0,0.002);(318.0,0.002);(319.0,0.002);(320.0,0.002);(321.0,0.016);(322.0,0.012);(323.0,0.007);(324.0,0.004);(325.0,0.003);(326.0,0.002);(327.0,0.001);(328.0,0.001);(329.0,0.001);(330.0,0.001);(331.0,0.001);(332.0,0.001);(333.0,0.001);(334.0,0.001);(335.0,0.001);(336.0,0.002);(337.0,0.024);(338.0,0.027);(339.0,0.013);(340.0,0.005);(341.0,0.002);(342.0,0.001);(343.0,0.001);(344.0,0.001);(345.0,0.002);(346.0,0.002);(347.0,0.002);(348.0,0.002);(349.0,0.002);(350.0,0.002);(351.0,0.002);(352.0,0.002);(353.0,0.009);(354.0,0.066);(355.0,1.0);(356.0,0.386);(357.0,0.194);(358.0,0.048);(359.0,0.012);(360.0,0.002);(361.0,0.001);(362.0,0.001);(363.0,0.001);(364.0,0.001);(365.0,0.001);(366.0,0.0);(367.0,0.0);(368.0,0.0);(369.0,0.001);(370.0,0.027);(371.0,0.01);(372.0,0.005);(373.0,0.001);(374.0,0.0);(375.0,0.0);(376.0,0.0);(377.0,0.0);(378.0,0.0);(379.0,0.0);(380.0,0.0);(381.0,0.0);(394.0,0.0);(395.0,0.0);(396.0,0.0);(397.0,0.0);(398.0,0.0);(411.0,0.0);(412.0,0.0);(413.0,0.0);(414.0,0.0);(415.0,0.0);(430.0,0.0);(432.0,0.0);(555.0,0.0);(582.0,0.0)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,2.102102);(86.0,0.2002);(87.0,1.401401);(88.0,0.3003);(89.0,3.403403);(90.0,1.201201);(91.0,8.608609);(92.0,1.201201);(93.0,4.704705);(94.0,0.600601);(95.0,3.503504);(96.0,0.700701);(97.0,1.901902);(98.0,0.4004);(99.0,1.301301);(100.0,0.1001);(101.0,0.700701);(102.0,0.700701);(103.0,7.507508);(104.0,4.604605);(105.0,16.016016);(106.0,2.002002);(107.0,4.004004);(108.0,0.800801);(109.0,3.903904);(110.0,0.700701);(111.0,1.601602);(112.0,0.3003);(113.0,0.700701);(114.0,0.1001);(115.0,5.405405);(116.0,1.001001);(117.0,4.704705);(118.0,1.001001);(119.0,8.108108);(120.0,1.301301);(121.0,4.604605);(122.0,1.001001);(123.0,1.501502);(124.0,0.3003);(125.0,0.4004);(126.0,0.800801);(127.0,0.900901);(128.0,0.700701);(129.0,2.302302);(130.0,0.4004);(131.0,7.807808);(132.0,1.401401);(133.0,24.224224);(134.0,3.803804);(135.0,11.911912);(136.0,1.601602);(137.0,4.804805);(138.0,0.600601);(139.0,0.4004);(140.0,0.1001);(141.0,1.801802);(142.0,0.3003);(143.0,2.902903);(144.0,0.4004);(145.0,2.102102);(146.0,0.4004);(147.0,20.520521);(148.0,3.903904);(149.0,29.429429);(150.0,4.704705);(151.0,4.104104);(152.0,0.900901);(153.0,1.101101);(154.0,0.2002);(155.0,0.600601);(156.0,0.1001);(157.0,1.201201);(158.0,0.2002);(159.0,0.800801);(160.0,0.2002);(161.0,2.902903);(162.0,0.800801);(163.0,7.907908);(164.0,1.901902);(165.0,3.403403);(166.0,0.700701);(167.0,2.202202);(168.0,0.4004);(169.0,0.700701);(170.0,0.2002);(171.0,0.2002);(173.0,0.3003);(174.0,0.1001);(175.0,0.700701);(176.0,0.2002);(177.0,2.902903);(178.0,0.900901);(179.0,5.205205);(180.0,1.501502);(181.0,2.202202);(182.0,0.500501);(183.0,0.4004);(184.0,0.1001);(185.0,0.2002);(187.0,0.3003);(189.0,1.001001);(190.0,0.3003);(191.0,4.204204);(192.0,1.201201);(193.0,6.206206);(194.0,1.301301);(195.0,5.105105);(196.0,1.601602);(197.0,0.800801);(198.0,0.2002);(199.0,0.1001);(201.0,0.1001);(203.0,0.500501);(204.0,0.1001);(205.0,0.900901);(206.0,0.500501);(207.0,5.705706);(208.0,2.502503);(209.0,5.305305);(210.0,1.101101);(211.0,1.001001);(212.0,0.2002);(213.0,0.1001);(215.0,0.1001);(217.0,0.2002);(218.0,0.1001);(219.0,0.600601);(220.0,0.2002);(221.0,2.402402);(222.0,0.800801);(223.0,24.424424);(224.0,5.905906);(225.0,5.405405);(226.0,1.001001);(227.0,0.4004);(231.0,0.1001);(232.0,0.1001);(233.0,0.600601);(234.0,0.2002);(235.0,0.700701);(236.0,0.4004);(237.0,5.105105);(238.0,1.401401);(239.0,2.202202);(240.0,0.600601);(241.0,0.3003);(242.0,0.1001);(243.0,0.1001);(245.0,0.1001);(247.0,0.900901);(248.0,0.3003);(249.0,3.003003);(250.0,0.800801);(251.0,2.502503);(252.0,0.900901);(253.0,1.201201);(254.0,0.4004);(255.0,0.2002);(256.0,0.1001);(261.0,0.2002);(262.0,0.1001);(263.0,2.402402);(264.0,0.700701);(265.0,4.504505);(266.0,1.401401);(267.0,17.117117);(268.0,4.104104);(269.0,1.801802);(270.0,0.3003);(271.0,0.1001);(277.0,0.1001);(279.0,0.900901);(280.0,0.500501);(281.0,8.308308);(282.0,4.904905);(283.0,2.102102);(284.0,0.600601);(285.0,0.2002);(291.0,0.1001);(293.0,0.1001);(295.0,0.3003);(296.0,0.2002);(297.0,9.90991);(298.0,4.004004);(299.0,2.302302);(300.0,0.700701);(301.0,0.2002);(303.0,0.1001);(305.0,0.1001);(306.0,0.1001);(307.0,0.2002);(308.0,0.1001);(309.0,0.2002);(310.0,0.1001);(311.0,0.2002);(312.0,0.2002);(313.0,0.900901);(314.0,0.700701);(315.0,0.3003);(316.0,0.1001);(317.0,0.1001);(319.0,0.1001);(320.0,0.1001);(321.0,0.900901);(322.0,0.800801);(323.0,0.4004);(324.0,0.2002);(325.0,0.1001);(326.0,0.1001);(336.0,0.1001);(337.0,2.202202);(338.0,2.102102);(339.0,1.001001);(340.0,0.4004);(341.0,0.1001);(345.0,0.1001);(346.0,0.1001);(347.0,0.1001);(348.0,0.1001);(349.0,0.1001);(350.0,0.1001);(351.0,0.1001);(352.0,0.1001);(353.0,0.500501);(354.0,7.507508);(355.0,100.0);(356.0,35.935936);(357.0,16.616617);(358.0,4.004004);(359.0,1.001001);(360.0,0.2002);(369.0,0.3003);(370.0,2.602603);(371.0,0.900901);(372.0,0.4004)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(23.99945142,1.031910736);(25.00727602,1.170305457);(27.02292522,1.389550081);(41.00219012,1.223877352);(44.99710422,1.214481778);(53.00219012,1.891931884);(55.01783932,1.463983528);(67.98927962,1.196082411);(68.99710422,1.359216287);(70.00492882,1.414800185);(71.01275342,1.481756807);(79.01783932,2.144381648);(81.03348852,2.474937758);(100.0154921,1.047881513);(107.0127534,1.584401262);(108.020578,6.886281996);(109.0284026,5.6748462);(109.9998429,1.428620299);(110.0362272,9.547918856);(112.0154921,1.370010533);(121.9998429,2.290796916);(123.0076675,2.111174976);(124.0154921,3.645282514);(125.0233167,3.298912656);(126.0311413,4.388325853);(136.0154921,7.546654754);(137.0233167,6.512312042);(139.0025816,1.105651164);(153.0182308,2.129089286);(154.0260554,18.48206415);(155.0294594,1.492559117)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,2.252452964);(71.03115062,1.063737461);(73.01041552,0.7556067622);(73.04679982,11.9552882);(74.04796012,1.022969016);(75.02606472,0.9889531894);(89.04171392,3.517595379);(97.01041552,0.8391403866);(113.0417139,0.8399382985);(115.0573631,0.734388268);(143.0522772,1.630767882);(239.091801,1.499315997);(253.1074502,1.448679971);(254.1152748,1.033023775);(268.0945397,1.121818738);(269.1023643,2.356278365);(280.0945397,1.195278204);(281.1023643,8.985734803);(282.1042326,2.25600052);(283.0816292,2.795922303);(283.1016577,0.9119081609);(296.0894538,1.003731352);(297.0972784,3.714990426);(298.0991502,0.9340955985);(298.105103,3.858452991);(299.1069774,0.9707466191);(299.1129276,2.025531954);(354.1133284,1.037015547);(355.121153,6.436387314);(356.1227805,2.094154711);(357.1204253,1.011430589)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(25.00727602,0.7559252991);(27.02292522,0.7891085463);(44.99710422,0.8296922599);(53.00219012,1.338423687);(67.98927962,0.8171224441);(68.99710422,0.9301691529);(70.00492882,0.9665429189);(71.01275342,1.032632347);(79.01783932,1.311665778);(81.03348852,1.32334386);(100.0154921,0.7158766781);(107.0127534,0.7854747969);(108.020578,5.523215751);(109.0284026,5.259273751);(109.9998429,1.278518008);(110.0362272,6.520085056);(111.0076675,0.7151160491);(112.0154921,1.043074436);(113.0233167,0.893564309);(121.9998429,1.564993815);(123.0076675,1.428078812);(124.0154921,2.757722653);(125.0233167,2.261315362);(126.0311413,3.14791256);(135.0076675,1.067362417);(136.0154921,6.231250305);(137.0233167,3.185183581);(152.0104062,2.415002537);(153.0182308,2.47272137);(154.0260554,12.2860084);(155.0294594,0.992183216)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(57.01550142,1.722587375);(59.03115062,1.630104231);(71.03115062,1.874871258);(72.03897522,1.081377836);(73.04679982,14.89591692);(74.04796012,1.274587548);(74.05462442,1.566230344);(75.02606472,1.382959818);(75.06244902,1.46807466);(89.04171392,2.99349591);(109.0284026,1.718408325);(110.0362272,1.384752579);(111.0440518,0.848971577);(136.0154921,1.180535416);(137.0233167,15.54636586);(138.0267115,1.247319752);(152.0104062,0.8140768061);(153.0182308,3.170493164);(154.0260554,2.275225272);(155.03388,1.97771714);(183.0471913,1.21216924);(195.0471913,1.028951571);(196.0550159,1.119615147);(197.0628405,1.57344614);(198.0706651,1.379132138);(208.0550159,1.24177357);(209.0628405,1.414818901);(210.0342808,0.7260274089);(211.0421054,4.489061361);(225.0577546,1.04507171);(226.0655792,2.292822759)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.7716701116);(57.01550142,0.7760711619);(71.01275342,0.9203076985);(71.03115062,1.094208032);(73.04679982,11.9147004);(74.04796012,1.01949607);(75.06244902,1.104070516);(113.0417139,0.8704638637);(123.0076675,0.9671434291);(124.0154921,0.8611286752);(125.0233167,2.10375836);(127.0573631,1.252910483);(137.0233167,1.649846371);(152.0104062,1.04734153);(153.0182308,4.091397818);(154.0260554,3.147440734);(155.03388,2.252231665);(165.036628,1.66754211);(167.0522772,3.072665994);(180.0601018,1.03948751);(181.0679264,2.074684832);(182.075751,1.761073464);(183.0471913,0.9136482829);(193.0315421,2.180333611);(208.0550159,2.126158656);(209.0628405,3.021955041);(210.0342808,0.9035983597);(211.0421054,6.132971556);(212.0442594,0.9477243864);(225.0577546,1.200978152);(226.0655792,2.919523645)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9219036659);(53.00219012,1.027360401);(55.01783932,1.375800621);(71.01275342,0.8818538843);(71.03115062,1.051257397);(73.04679982,11.44430416);(74.04796012,0.9792460348);(75.06244902,1.060732751);(123.0076675,0.9607008492);(125.0233167,2.417429423);(137.0233167,1.577284626);(152.0104062,1.006230532);(153.0182308,3.902451626);(154.0260554,3.057307359);(155.03388,2.143977641);(165.036628,1.528990945);(167.0522772,2.897499224);(180.0601018,0.9733308119);(181.0679264,1.664786967);(182.075751,1.413086197);(183.0471913,0.919141362);(193.0315421,2.067817515);(197.0628405,0.7785690268);(198.0706651,1.034614191);(208.0550159,2.04493223);(209.0628405,2.880629512);(210.0342808,0.8681296714);(211.0421054,5.477635197);(212.0442594,0.8464556552);(225.0577546,1.1538365);(226.0655792,2.724181702)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9225413353);(53.00219012,0.7358311226);(57.01550142,0.9062526134);(71.03115062,1.444970529);(72.03897522,0.8208761062);(73.01041552,0.7889715974);(73.04679982,14.42718774);(74.04796012,1.234480156);(75.02606472,0.9273648338);(89.04171392,3.707000421);(113.0417139,0.8812738227);(143.0522772,0.8004948301);(167.0522772,1.408166344);(181.0679264,1.281663575);(195.0471913,0.7038223639);(197.0628405,1.766875855);(208.0550159,1.265588595);(209.0628405,11.42457941);(210.0650785,1.892463912);(211.0421054,2.756259338);(224.04993,1.072522973);(225.0577546,3.972659603);(226.0655792,1.869312746);(227.0734038,2.139016934);(255.0867151,1.13066245);(281.1023643,0.7218045807);(282.0738046,1.036139705);(283.0816292,6.627429478);(284.0834263,1.590222604);(297.0972784,0.7157549907);(298.105103,1.284932589)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.8336499475);(57.01550142,0.8566021612);(59.03115062,1.750730113);(71.03115062,1.401053605);(72.03897522,0.7946039504);(73.04679982,13.83821664);(74.04796012,1.184084116);(74.05462442,1.150876943);(75.02606472,0.8535144718);(75.06244902,1.097062684);(89.04171392,3.23017839);(165.036628,0.7675942555);(167.0522772,1.823530221);(181.0679264,2.164864202);(182.075751,0.8009670134);(183.0835756,0.8242769521);(195.0471913,0.7441421917);(197.0628405,1.385937104);(208.0550159,1.201830294);(209.0628405,10.93671093);(210.0650785,1.811649253);(211.0421054,2.595299604);(224.04993,1.039925831);(225.0577546,3.837767402);(226.0655792,1.806145457);(227.0734038,2.074005888);(255.0867151,0.984715561);(282.0738046,1.004648357);(283.0816292,6.106048371);(284.0834263,1.465119496);(298.105103,1.215778573)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,0.9557567046);(27.02292522,1.341016087);(71.01275342,1.331788583);(73.04679982,10.61593633);(74.04796012,0.9083657172);(89.04171392,1.006379739);(113.0417139,1.668129018);(115.0573631,1.007229983);(127.0573631,1.533667355);(185.0628405,1.148683583);(195.0471913,0.8360267428);(196.0550159,1.242657167);(197.0628405,3.137275584);(209.0628405,1.5947648);(211.0421054,3.467991213);(211.0605026,0.7952183114);(224.04993,1.031617845);(225.0577546,4.330120553);(226.0655792,2.507619386);(227.0734038,2.203869604);(237.0761518,0.8535984998);(239.091801,2.571397721);(252.0996256,1.103327981);(254.1152748,0.9299968861);(265.0710659,2.172056244);(280.0945397,0.8031947069);(281.1023643,1.865540586);(282.0738046,1.029392854);(283.0816292,5.407237053);(284.0834263,1.297442789);(298.105103,1.184005172)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,1.053310353);(56.06204822,0.7313244702);(57.01550142,0.9081261364);(57.06987282,2.174442579);(59.03115062,2.335960112);(59.08552202,0.7722214985);(75.02606472,2.219019788);(77.04171392,0.8121967246);(115.0937474,1.369519332);(131.0886615,0.9236730443);(136.0154921,1.286436604);(137.0233167,13.47136498);(138.0267115,1.080837784);(138.0311413,0.7230766143);(139.0389659,1.376179934);(153.0182308,2.623837216);(154.0260554,2.55973678);(155.03388,2.550819807);(197.0264562,1.464916505);(210.0342808,0.7976212589);(211.0421054,28.28292262);(212.0442594,4.370542932);(212.04993,2.057473858);(213.0416681,1.467000617);(213.0577546,1.326056209);(253.089053,1.878427514)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.03857442,0.7892625039);(55.05422362,1.171753494);(56.06204822,0.6663200057);(57.06987282,2.453156441);(58.07769742,0.6928153688);(59.03115062,1.083749974);(59.08552202,0.834794288);(115.0937474,0.8466212409);(125.0233167,0.8062128322);(152.0104062,0.7331925598);(153.0182308,4.175404472);(154.0260554,3.871916501);(155.03388,3.334906824);(167.0522772,1.789023879);(169.0679264,0.7690040362);(193.0315421,1.045745374);(195.0471913,1.595200987);(197.0264562,1.665375719);(210.0342808,1.037079578);(211.0421054,37.7083734);(212.0442594,5.827052143);(212.04993,1.859436613);(213.0416681,1.955887225);(213.0577546,1.577071989);(253.089053,2.024968322)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.03857442,0.7819412955);(55.05422362,1.159853051);(56.06204822,0.6594592773);(57.06987282,2.428241943);(59.03115062,1.076437841);(115.0937474,0.8375089344);(125.0233167,0.9874245824);(152.0104062,0.7258577278);(153.0182308,4.136207529);(154.0260554,3.836425314);(155.03388,3.34174186);(165.036628,0.5912005317);(167.0522772,1.248464194);(169.0679264,0.8016249951);(193.0315421,1.036045027);(195.0471913,1.601622867);(197.0264562,1.652532626);(209.0992248,0.6214025069);(210.0342808,1.026193278);(211.0421054,37.33192012);(212.0442594,5.768879045);(212.04993,1.850055206);(213.0416681,1.936361054);(213.0577546,1.62493816);(251.1097881,0.7527019127);(253.089053,2.001838352);(268.1125268,0.5762786001)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.7133400657);(55.05422362,1.317954027);(57.06987282,2.212906666);(59.08552202,0.8281070716);(73.01041552,0.7476166483);(75.02606472,1.170188404);(115.0937474,2.741529189);(131.0886615,2.844005118);(167.0522772,1.007440842);(193.0315421,1.459548036);(209.0264562,0.7256125576);(211.0421054,4.377123161);(239.1097881,0.919790597);(251.1097881,7.616785173);(252.1122318,1.524349795);(267.0503308,2.506474393);(267.1047022,1.784781762);(269.06598,8.276514563);(269.1203514,1.94897591);(270.0676948,1.890783388);(271.065059,0.8129898133);(271.0816292,2.328188597);(297.1336627,0.8451279286);(311.1129276,2.69865271);(325.1285768,4.416646141);(326.1305793,1.212049133);(326.1364014,0.9972983889);(327.144226,1.40223363);(366.1676998,0.7447613326);(367.1755244,2.504043479);(368.1776864,0.7735225167)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,1.298819452);(57.06987282,2.186964219);(59.03115062,1.100226122);(59.08552202,0.8157155886);(73.01041552,0.7250323589);(75.02606472,1.143142518);(115.0937474,2.704230961);(131.0886615,2.786597355);(167.0522772,1.363135046);(193.0315421,1.378881057);(211.0421054,4.310144213);(223.114874,1.10694715);(239.1097881,0.8062762218);(251.1097881,7.477501225);(252.1122318,1.496474851);(267.0503308,2.468997167);(267.1047022,1.76722199);(269.06598,8.124619067);(269.1203514,1.932289691);(270.0676948,1.856082612);(271.065059,0.7980693429);(271.0816292,2.315838715);(297.1336627,0.7926893056);(311.1129276,2.684337699);(325.1285768,4.322961821);(326.1305793,1.18633958);(326.1364014,0.9905519754);(327.144226,1.39372446);(366.1676998,0.7406239973);(367.1755244,2.48953122);(368.1776864,0.7690395437)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.005420682);(55.05422362,1.277368219);(57.06987282,2.271325679);(71.01275342,1.015504905);(97.01041552,0.7764566706);(111.0260647,0.7570105039);(115.0937474,1.823964516);(169.1043107,0.8495064359);(211.0421054,5.25579494);(212.0442594,0.8121748144);(239.1097881,1.707767228);(251.1097881,0.7624005648);(253.1074502,0.764540036);(267.0503308,2.411712183);(267.1047022,2.656652492);(269.06598,7.94324819);(269.1203514,2.215223596);(270.0676948,1.814648136);(271.065059,0.7802535492);(271.0816292,2.548179064);(279.1230994,0.8207055233);(281.1387486,2.137450084);(307.1180135,1.450632226);(309.1336627,0.8425059619);(311.1129276,2.652206416);(325.1285768,4.14867854);(326.1305793,1.138511456);(326.1364014,0.9488624311);(327.144226,1.654198616);(367.1755244,2.518876391);(368.1776864,0.7781045422)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,0.679004433);(27.02292522,1.131738142);(57.06987282,1.635359789);(73.01041552,0.7416841017);(115.0937474,2.259930291);(131.0886615,2.705880516);(185.0992248,0.8806626238);(281.1387486,0.9220831885);(295.1180135,0.6934506789);(307.1180135,1.053561793);(325.1285768,5.026338313);(326.1305793,1.379365428);(353.1962595,0.9963730454);(365.1962595,4.940030756);(366.1984647,1.580950323);(381.1368022,3.075033903);(381.1911736,2.122488095);(382.1385449,1.070264632);(382.1933811,0.6800522768);(383.1524514,11.86971775);(383.2068228,1.381383357);(384.154198,4.134813169);(385.1519929,1.955664889);(385.1681006,3.085694974);(386.1698511,1.075826909);(425.199399,1.636589015);(439.2150482,3.192224377);(440.2169913,1.258775771);(441.2306974,1.010765036);(481.2619958,2.883553374);(482.2640586,1.23648925)
LC-MS/MS	Quattro_QQQ	Negative	low	View Spectrum	(108.884,65.0);(152.9,100.0)
LC-MS/MS	Quattro_QQQ	Negative	med	View Spectrum	(53.253,9.248);(81.053,5.64);(108.072,100.0);(152.744,2.515)
LC-MS/MS	Quattro_QQQ	Negative	high	View Spectrum	(41.32,1.744);(53.229,8.243);(81.03,3.102);(107.948,100.0);(109.344,3.872);(152.814,8.243)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(59.0,0.008008008);(93.1,0.003003003);(95.2,0.002002002);(107.9,0.003003003);(109.4,0.03003003);(152.9,1.0)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(52.6,0.002002002);(59.1,0.018018018);(70.7,0.001001001);(79.1,0.002002002);(81.2,0.026026026);(92.6,0.005005005);(94.9,0.001001001);(107.8,0.3513513514);(109.1,1.0);(111.3,0.001001001);(122.6,0.001001001);(125.2,0.003003003);(138.0,0.002002002);(152.9,0.2642642643)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(53.4,0.009009009);(59.2,0.01001001);(79.3,0.003003003);(81.1,0.035035035);(92.2,0.002002002);(108.0,1.0);(109.2,0.2062062062);(153.0,0.003003003)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(52.7,0.008008008);(58.7,0.008008008);(78.8,0.003003003);(81.3,0.009009009);(108.0,1.0);(109.1,0.011011011)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(40.8,0.018018018);(80.3,0.015015015);(107.9,1.0)
LC-MS/MS	MALDI-TOF (Voyager DE-PRO, Applied Biosystems)	Positive	Not Available	View Spectrum	(22.99,0.1391391391);(23.07,0.0990990991);(23.19,0.039039039);(38.98,0.1861861862);(53.15,0.011011011);(60.08,0.0740740741);(82.05,0.026026026);(136.07,0.027027027);(137.05,0.970970971);(138.07,0.1851851852);(139.07,0.033033033);(154.03,0.4404404404);(155.04,0.4134134134);(155.18,0.0850850851);(156.05,0.0930930931);(159.04,0.1301301301);(160.05,0.017017017);(172.05,0.0790790791);(176.02,0.4224224224);(177.02,1.0);(178.03,0.1451451451);(179.04,0.023023023);(191.98,0.031031031);(192.99,0.0940940941);(198.0,0.0560560561);(199.02,0.1161161161);(200.03,0.013013013);(215.0,0.015015015);(273.04,0.3783783784);(274.05,0.0680680681);(275.05,0.015015015);(284.32,0.018018018);(312.35,0.03003003);(313.0,0.033033033);(316.01,0.1071071071);(317.0,0.3703703704);(318.01,0.0650650651);(330.96,0.028028028);(333.0,0.03003003);(337.99,0.0600600601);(338.98,0.2152152152);(339.99,0.035035035);(353.97,0.012012012);(354.96,0.036036036);(359.97,0.0680680681);(360.97,0.2412412412);(361.97,0.042042042);(362.96,0.015015015);(375.94,0.016016016);(376.94,0.0650650651);(382.4,0.014014014);(391.18,0.015015015);(413.22,0.0800800801);(414.22,0.024024024);(429.16,0.008008008);(495.2,0.026026026)
LC-MS/MS	MALDI-TOF (Voyager DE-PRO, Applied Biosystems)	Negative	Not Available	View Spectrum	(108.099566,0.023023023);(152.005378,1.0);(153.01824,0.7687687688);(153.121399,0.0610610611);(154.02557,0.0810810811);(289.059928,0.035035035);(307.04484,0.1821821822);(308.053946,0.028028028);(314.055461,0.0550550551);(315.052218,0.1701701702);(316.067178,0.025025025);(329.067807,0.031031031);(341.031964,0.042042042);(409.06729,0.027027027);(499.103447,0.042042042)
LC-MS/MS	MALDI-TOF (Voyager DE-PRO, Applied Biosystems)	Positive	Not Available	View Spectrum	(137.025554,1.0);(138.030979,0.1081081081);(154.01965,0.5845845846);(155.024178,0.4744744745);(156.031937,0.1191191191);(177.017396,0.0620620621);(221.036143,0.023023023);(273.04325,0.4914914915);(274.04409,0.0840840841);(275.039092,0.039039039);(288.272724,0.0910910911);(289.282686,0.022022022);(290.02638,0.033033033);(291.040025,0.02002002);(316.304157,0.023023023);(331.002221,0.03003003);(409.022841,0.023023023);(439.00528,0.026026026)
LC-MS/MS	MALDI-TOF (Voyager DE-PRO, Applied Biosystems)	Negative	Not Available	View Spectrum	(108.096149,0.028028028);(152.004656,1.0);(153.01824,0.8838838839);(153.216549,0.023023023);(154.02258,0.1071071071);(167.036385,0.0640640641);(289.071331,0.032032032);(307.04484,0.1201201201);(321.054979,0.035035035);(325.031543,0.0790790791);(329.066242,0.04004004);(341.026573,0.035035035);(359.997563,0.032032032);(409.065314,0.033033033);(491.043775,0.025025025)
LC-MS/MS	MALDI-TOF (Voyager DE-PRO, Applied Biosystems)	Positive	Not Available	View Spectrum	(137.0227,1.0);(138.025605,0.1491491491);(139.034602,0.033033033);(151.03605,0.3203203203);(152.043626,0.045045045);(154.01856,0.3673673674);(155.024106,0.4514514515);(155.147246,0.027027027);(156.032334,0.1361361361);(168.030919,0.6056056056);(169.036338,0.2062062062);(170.04432,0.045045045);(176.003844,0.03003003);(177.011653,0.1091091091);(191.023208,0.029029029);(192.978091,0.024024024);(215.143027,0.2142142142);(216.147893,0.038038038);(230.235029,0.025025025);(244.255445,0.025025025);(273.036,0.5955955956);(274.039128,0.1031031031);(275.040728,0.038038038);(287.045665,0.1701701702);(288.048713,0.033033033);(288.273266,0.1281281281);(289.282228,0.023023023);(290.029225,0.022022022);(304.271886,0.025025025);(316.303106,0.034034034);(352.234228,0.02002002)
LC-MS/MS	LC-ESI-QTOF (UPLC Q-Tof Premier, Waters)	Positive	Not Available	View Spectrum	(67.9333,0.0740740741);(81.0317,0.2472472472);(85.9416,0.0840840841);(92.9659,0.0970970971);(98.982,0.8778778779);(99.51,0.1331331331);(109.0261,0.1821821822);(113.9367,0.1011011011);(113.9587,0.0810810811);(137.0189,1.0);(155.0344,0.0760760761)
LC-MS/MS	LC-ESI-QTOF (UPLC Q-Tof Premier, Waters)	Negative	Not Available	View Spectrum	(108.0218,0.9349349349);(109.0294,1.0);(153.0188,0.6636636637)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(108.022,187.0);(109.03,215.0);(110.034,19.0);(123.009,202.0);(124.014,21.0);(125.025,35.0);(151.005,43.0);(152.012,100.0);(153.02,900.0);(154.023,61.0);(155.026,12.0);(161.025,12.0);(166.999,429.0);(168.003,33.0);(169.015,162.0);(170.018,13.0);(188.982,13.0);(201.022,13.0);(203.035,45.0);(206.943,15.0);(208.955,21.0);(213.019,14.0);(214.029,22.0);(229.016,44.0);(231.031,481.0);(232.034,55.0);(233.045,34.0);(234.935,36.0);(235.942,30.0);(237.018,27.0);(239.032,30.0);(252.945,28.0);(257.011,79.0);(258.015,13.0);(259.026,71.0);(260.029,15.0);(275.021,214.0);(276.024,30.0);(277.037,264.0);(278.039,44.0);(281.007,15.0);(283.023,85.0);(284.027,14.0);(292.972,21.0);(301.921,13.0);(301.954,16.0);(303.017,29.0);(307.048,15.0);(313.055,19.0);(314.961,38.0);(315.969,43.0);(316.968,13.0);(319.013,22.0);(321.027,132.0);(322.03,18.0);(325.015,19.0);(327.014,60.0);(328.017,17.0);(329.029,873.0);(329.952,12.0);(330.033,125.0);(331.005,204.0);(332.008,37.0);(340.995,193.0);(341.996,33.0);(343.008,523.0);(344.011,81.0);(344.99,34.0);(348.993,20.0);(351.012,17.0);(356.988,359.0);(357.96,72.0);(357.991,46.0);(358.951,140.0);(359.959,999.0);(360.962,175.0);(361.964,33.0);(362.97,26.0);(371.942,17.0);(372.931,21.0);(373.939,264.0);(374.943,93.0);(375.951,35.0);(376.951,20.0);(381.944,27.0);(382.945,22.0);(387.924,26.0);(388.927,30.0);(389.934,17.0);(390.93,12.0);(396.929,18.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(108.022,187.0);(109.03,215.0);(110.034,19.0);(123.009,202.0);(124.014,21.0);(125.025,35.0);(151.005,43.0);(152.012,100.0);(153.02,900.0);(154.023,61.0);(155.026,12.0);(161.025,12.0);(166.999,429.0);(168.003,33.0);(169.015,162.0);(170.018,13.0);(188.982,13.0);(201.022,13.0);(203.035,45.0);(206.943,15.0);(208.955,21.0);(213.019,14.0);(214.029,22.0);(229.016,44.0);(231.031,481.0);(232.034,55.0);(233.045,34.0);(234.935,36.0);(235.942,30.0);(237.018,27.0);(239.032,30.0);(252.945,28.0);(257.011,79.0);(258.015,13.0);(259.026,71.0);(260.029,15.0);(275.021,214.0);(276.024,30.0);(277.037,264.0);(278.039,44.0);(281.007,15.0);(283.023,85.0);(284.027,14.0);(292.972,21.0);(301.921,13.0);(301.954,16.0);(303.017,29.0);(307.048,15.0);(313.055,19.0);(314.961,38.0);(315.969,43.0);(316.968,13.0);(319.013,22.0);(321.027,132.0);(322.03,18.0);(325.015,19.0);(327.014,60.0);(328.017,17.0);(329.029,873.0);(329.952,12.0);(330.033,125.0);(331.005,204.0);(332.008,37.0);(340.995,193.0);(341.996,33.0);(343.008,523.0);(344.011,81.0);(344.99,34.0);(348.993,20.0);(351.012,17.0);(356.988,359.0);(357.96,72.0);(357.991,46.0);(358.951,140.0);(359.959,999.0);(360.962,175.0);(361.964,33.0);(362.97,26.0);(371.942,17.0);(372.931,21.0);(373.939,264.0);(374.943,93.0);(375.951,35.0);(376.951,20.0);(381.944,27.0);(382.945,22.0);(387.924,26.0);(388.927,30.0);(389.934,17.0);(390.93,12.0);(396.929,18.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(108.022,187.0);(109.03,215.0);(110.034,19.0);(123.009,202.0);(124.014,21.0);(125.025,35.0);(151.005,43.0);(152.012,100.0);(153.02,900.0);(154.023,61.0);(155.026,12.0);(161.025,12.0);(166.999,429.0);(168.003,33.0);(169.015,162.0);(170.018,13.0);(188.982,13.0);(201.022,13.0);(203.035,45.0);(206.943,15.0);(208.955,21.0);(213.019,14.0);(214.029,22.0);(229.016,44.0);(231.031,481.0);(232.034,55.0);(233.045,34.0);(234.935,36.0);(235.942,30.0);(237.018,27.0);(239.032,30.0);(252.945,28.0);(257.011,79.0);(258.015,13.0);(259.026,71.0);(260.029,15.0);(275.021,214.0);(276.024,30.0);(277.037,264.0);(278.039,44.0);(281.007,15.0);(283.023,85.0);(284.027,14.0);(292.972,21.0);(301.921,13.0);(301.954,16.0);(303.017,29.0);(307.048,15.0);(313.055,19.0);(314.961,38.0);(315.969,43.0);(316.968,13.0);(319.013,22.0);(321.027,132.0);(322.03,18.0);(325.015,19.0);(327.014,60.0);(328.017,17.0);(329.029,873.0);(329.952,12.0);(330.033,125.0);(331.005,204.0);(332.008,37.0);(340.995,193.0);(341.996,33.0);(343.008,523.0);(344.011,81.0);(344.99,34.0);(348.993,20.0);(351.012,17.0);(356.988,359.0);(357.96,72.0);(357.991,46.0);(358.951,140.0);(359.959,999.0);(360.962,175.0);(361.964,33.0);(362.97,26.0);(371.942,17.0);(372.931,21.0);(373.939,264.0);(374.943,93.0);(375.951,35.0);(376.951,20.0);(381.944,27.0);(382.945,22.0);(387.924,26.0);(388.927,30.0);(389.934,17.0);(390.93,12.0);(396.929,18.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(108.026,999.0);(109.034,952.0);(110.037,56.0);(123.013,29.0);(153.026,786.0);(154.029,44.0)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(59.0,0.755008);(93.1,0.27735);(95.2,0.200308);(107.9,0.323575);(109.4,3.004622);(152.9,100.0)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(52.6,0.211864);(59.1,1.800847);(70.7,0.105932);(79.1,0.211864);(81.2,2.612994);(92.6,0.45904);(94.9,0.105932);(107.8,35.169492);(109.1,100.0);(111.3,0.141243);(122.6,0.070621);(125.2,0.282486);(138.0,0.247175);(152.9,26.44774)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(53.4,0.899428);(59.2,1.022077);(79.3,0.286182);(81.1,3.475061);(92.2,0.163532);(108.0,100.0);(109.2,20.60507);(153.0,0.286182)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(52.7,0.76762);(58.7,0.837404);(78.8,0.279135);(81.3,0.907188);(108.0,100.0);(109.1,1.116539)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(40.8,1.775148);(80.3,1.47929);(107.9,100.0)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(108.0218,93.511397);(109.0294,100.0);(153.0188,66.326388)
LC-MS/MS	Not Available	negative	Not Available	View Spectrum	(57.032997,0.062295);(60.682663,0.069181);(68.996658,0.33905);(69.033081,0.420413);(71.012299,0.305329);(73.412964,0.065211);(79.017654,0.094601);(81.033081,1.369344);(83.012718,0.108579);(85.028046,2.632766);(87.998627,0.095618);(95.012428,2.771775);(96.991669,0.069425);(97.028023,0.070074);(99.007469,0.111287);(108.02034,20.617629);(109.028183,100.0);(110.031487,3.010867);(113.023087,0.127596);(122.035988,0.079894);(123.007477,2.240079);(137.018738,0.08135);(151.997086,0.225701);(152.010269,1.719646);(152.034256,0.837907);(153.018326,58.807874);(153.992477,0.071622);(154.021744,2.369028);(162.947052,0.057399);(169.232346,0.070192)
LC-MS/MS	LC-ESI-TOF	negative	Not Available	View Spectrum	(108.026,100.0);(109.034,95.295295);(110.037,5.605606);(123.013,2.902903);(153.026,78.678679);(154.029,4.404404)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(67.9333,3.825);(81.0317,12.75);(85.9416,4.324);(92.9659,5.037);(98.982,45.36);(99.51,6.863);(109.0261,9.404);(113.9367,5.201);(113.9587,4.178);(137.0189,51.67);(155.0344,3.927)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(108.026,100.0);(109.034,95.3);(110.037,5.61);(123.013,2.9);(153.026,78.68);(154.029,4.4)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(53.03977,8.2);(81.03511,2.2);(108.02211,100.0);(109.02926,26.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00332,2.5);(70.68821,1.4);(108.02142,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(53.0412,6.53);(81.03496,6.83);(108.02502,100.0);(109.03683,37.47);(153.01822,9.38)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(53.04271,28.57);(81.03571,100.0);(109.03394,66.67);(114.09723,33.33)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(81.03308,1.37);(85.02805,2.63);(95.01243,2.77);(108.02034,20.62);(109.02818,100.0);(110.03149,3.01);(123.00748,2.24);(152.01027,1.72);(153.01833,58.81);(154.02174,2.37)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(53.03994,1.5);(108.02111,33.8);(109.02928,100.0);(153.01944,38.6)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(27.0234751,0.0010443202);(43.01838972,0.0255813413);(44.99765427,0.0065584635);(51.0234751,0.0035134952);(55.01838972,0.139521273);(57.03403978,0.0274443418);(68.99765427,0.0054233783);(69.03403978,0.1497800834);(71.01330434,0.0583169294);(73.0289544,0.0083666635);(75.04460446,0.0053841385);(79.01838972,0.142998062);(80.99765427,0.036053297);(81.03403978,0.0279313367);(83.01330434,0.1451026183);(85.0289544,0.0154414299);(87.00821896,0.013349806);(95.01330434,0.0557606414);(99.00821896,0.0356614118);(101.023869,0.1666965765);(107.0133043,0.0330436252);(109.0289544,15.90167397);(111.008219,0.0476154634);(111.0446045,5.502009354);(113.023869,0.2376157727);(123.008219,0.071959229);(125.023869,0.3495705611);(127.0031336,0.2251410305);(129.0187836,0.1601222398);(137.023869,19.32771);(155.0344337,57.07360914)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(27.0234751,0.0050107933);(43.01838972,0.0452961846);(44.99765427,0.0534724065);(51.0234751,0.0105463589);(55.01838972,0.7938218312);(57.03403978,0.242193094);(67.01838972,0.0030872038);(68.99765427,0.013484025);(69.03403978,0.3266970671);(71.01330434,0.0728568447);(73.0289544,0.0346658444);(79.01838972,1.166749614);(80.99765427,0.3666668013);(81.03403978,0.5883135092);(83.01330434,0.5610888285);(85.0289544,0.1003815208);(87.00821896,0.02059309);(95.01330434,0.0513017534);(99.00821896,0.1237393356);(101.023869,0.2040685385);(107.0133043,0.0959120495);(109.0289544,31.57275825);(111.008219,0.0956606115);(111.0446045,12.46101263);(113.023869,0.1633856882);(123.008219,0.0258781364);(125.023869,0.768555416);(127.0031336,0.1784923991);(129.0187836,0.0603214473);(137.023869,28.39699911);(155.0344337,21.39698961)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,0.3866484276);(43.01838972,0.6621014419);(51.0234751,3.535982701);(55.01838972,10.15522686);(57.03403978,2.89543821);(67.01838972,0.4202771667);(68.99765427,0.264981334);(69.03403978,6.45235543);(71.01330434,3.11290775);(73.0289544,0.4207361712);(75.04460446,0.320264393);(79.01838972,15.74201311);(80.99765427,3.468364577);(81.03403978,4.894451545);(83.01330434,7.520664185);(85.0289544,0.6932642554);(87.00821896,0.2661821651);(95.01330434,3.315210879);(99.00821896,0.336459027);(101.023869,0.8441010915);(107.0133043,1.408963367);(109.0289544,11.3313989);(111.008219,0.9800697832);(111.0446045,5.007331832);(113.023869,1.761975301);(123.008219,0.3469345926);(125.023869,1.909055627);(127.0031336,0.305112052);(129.0187836,0.3367465028);(137.023869,8.562781718);(155.0344337,2.341999604)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(41.00273965,0.0071276067);(44.99765427,0.2473992991);(49.00782503,0.0001222483);(53.00273965,0.129492838);(55.01838972,0.1053422779);(67.01838972,0.0868431391);(68.99765427,0.0318307231);(77.00273965,0.0132067392);(79.01838972,0.0287912817);(80.99765427,0.01350964);(83.01330434,0.0282541875);(84.99256889,0.0208209512);(99.00821896,0.0564242496);(104.9976543,0.0001123608);(107.0133043,1.496223896);(109.0289544,40.51017744);(111.008219,0.0735709966);(120.9925689,0.0252077937);(123.008219,0.3103828846);(124.9874835,0.0113844119);(127.0031336,0.0342792584);(135.008219,1.346327641);(153.0187836,55.42316813)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(41.00273965,0.1536101543);(44.99765427,0.052141424);(49.00782503,0.0019757562);(53.00273965,0.2190077205);(55.01838972,0.1892186448);(67.01838972,0.8772257828);(68.99765427,0.0533801202);(77.00273965,0.2675662585);(79.01838972,0.6817470728);(80.99765427,0.1750395916);(83.01330434,0.2854412664);(84.99256889,0.0369121771);(99.00821896,0.1286268281);(104.9976543,0.0009827872);(107.0133043,4.083434031);(109.0289544,74.49749584);(111.008219,0.3715023365);(120.9925689,0.4092332182);(123.008219,0.212802293);(124.9874835,0.084187832);(127.0031336,0.0857033248);(135.008219,1.140350126);(153.0187836,15.99241541)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,2.82921076);(44.99765427,1.344219298);(49.00782503,0.779442124);(53.00273965,2.487149366);(55.01838972,2.802102955);(67.01838972,7.244380998);(68.99765427,0.4877003233);(77.00273965,3.420992501);(79.01838972,7.197822215);(80.99765427,1.454536072);(83.01330434,1.914378994);(84.99256889,0.0599253373);(99.00821896,0.4338392095);(104.9976543,0.1162770057);(107.0133043,12.28625148);(109.0289544,50.8785017);(111.008219,0.5631571743);(120.9925689,0.0888515139);(123.008219,0.32570652);(124.9874835,0.0744645931);(127.0031336,0.0649855126);(135.008219,1.999368934);(153.0187836,1.146735413)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(109.0295,100.0);(109.0295,100.0);(153.01933,44.76);(153.01933,44.76);(153.01933,44.76);(153.01933,44.76);(153.01933,44.76)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(81.03459,5.32);(107.01385,4.43);(107.01385,4.43);(109.0295,100.0);(109.0295,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,92.39);(53.00329,94.71);(55.01894,78.68);(65.00329,32.63);(77.00329,35.52);(79.01894,100.0);(81.03459,53.5);(107.01385,66.66);(107.01385,66.66);(109.0295,53.99);(109.0295,53.99)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(109.02841,27.03);(109.02841,27.03);(109.02841,27.03);(109.02841,27.03);(137.02332,100.0);(137.02332,100.0);(137.02332,100.0);(137.02332,100.0);(137.02332,100.0);(155.03389,32.27);(155.03389,32.27);(155.03389,32.27);(155.03389,32.27);(155.03389,32.27)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(81.03349,18.41);(109.02841,100.0);(109.02841,100.0);(109.02841,100.0);(109.02841,100.0);(137.02332,47.96);(137.02332,47.96);(137.02332,47.96);(137.02332,47.96);(137.02332,47.96)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(53.00219,14.63);(55.01784,19.08);(57.03349,11.53);(67.01784,12.49);(67.01784,12.49);(79.01784,11.98);(81.03349,100.0);(83.04914,8.97);(109.02841,55.39);(109.02841,55.39);(109.02841,55.39);(109.02841,55.39);(125.02332,11.33);(125.02332,11.33)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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Showing entry for Gentisic acid