PhytoHub: Showing entry for 2,3-Dihydroxybenzoic acid

2,3-Dihydroxybenzoic acid

Identification

PhytoHub ID

PHUB000290

Name

2,3-Dihydroxybenzoic acid

Systematic Name

Not Available

Synonyms

o-Pyrocatechuic acid

CAS Number

Not Available

Average Mass

154.121

Monoisotopic Mass

154.026608673

Chemical Formula

C₇H₆O₄

IUPAC Name

2,3-dihydroxybenzoic acid

InChI Key

GLDQAMYCGOIJDV-UHFFFAOYSA-N

InChI Identifier

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

SMILES

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

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 6.88e+00 g/l
LogS (ALOGPS): -1.35
LogP (ALOGPS): 1.42
Hydrogen Acceptors: 4
Hydrogen Donors: 3
Rotatable Bond Count: 1
Polar Surface Area: 77.76
Refractivity: 37.275999999999996
Polarizability: 13.726864565605283
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -6.335994161973776
pKa (strongest acidic): 2.558862406726723
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

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Benzene and substituted derivatives
Super-class: Benzenoids
Sub-class: Benzoic acids and derivatives
Direct Parent Name: Salicylic acids
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Catechols", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Organooxygen compounds", "Vinylogous acids"]
External Descriptor Annotations: ["dihydroxybenzoic acid"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzoic acid", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Catechol", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Salicylic acid", "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	(85.0,0.017017017);(86.0,0.003003003);(87.0,0.014014014);(88.0,0.007007007);(89.0,0.049049049);(90.0,0.011011011);(91.0,0.0660660661);(92.0,0.015015015);(93.0,0.044044044);(94.0,0.007007007);(95.0,0.023023023);(96.0,0.005005005);(97.0,0.008008008);(98.0,0.014014014);(99.0,0.007007007);(100.0,0.001001001);(101.0,0.006006006);(102.0,0.008008008);(103.0,0.0530530531);(104.0,0.021021021);(105.0,0.1471471471);(106.0,0.018018018);(107.0,0.0740740741);(108.0,0.01001001);(109.0,0.043043043);(110.0,0.007007007);(111.0,0.01001001);(112.0,0.002002002);(113.0,0.005005005);(114.0,0.001001001);(115.0,0.037037037);(116.0,0.008008008);(117.0,0.034034034);(118.0,0.01001001);(119.0,0.0660660661);(120.0,0.012012012);(121.0,0.028028028);(122.0,0.01001001);(123.0,0.023023023);(124.0,0.003003003);(125.0,0.006006006);(126.0,0.012012012);(127.0,0.005005005);(128.0,0.005005005);(129.0,0.013013013);(130.0,0.002002002);(131.0,0.0600600601);(132.0,0.012012012);(133.0,0.1851851852);(134.0,0.029029029);(135.0,0.0650650651);(136.0,0.019019019);(137.0,0.3043043043);(138.0,0.043043043);(139.0,0.016016016);(140.0,0.001001001);(141.0,0.004004004);(142.0,0.001001001);(143.0,0.011011011);(144.0,0.001001001);(145.0,0.01001001);(146.0,0.003003003);(147.0,0.2542542543);(148.0,0.046046046);(149.0,0.0770770771);(150.0,0.013013013);(151.0,0.033033033);(152.0,0.006006006);(153.0,0.005005005);(154.0,0.001001001);(155.0,0.002002002);(157.0,0.003003003);(159.0,0.005005005);(160.0,0.004004004);(161.0,0.01001001);(162.0,0.006006006);(163.0,0.043043043);(164.0,0.018018018);(165.0,0.0620620621);(166.0,0.022022022);(167.0,0.009009009);(168.0,0.002002002);(169.0,0.002002002);(171.0,0.001001001);(173.0,0.001001001);(174.0,0.001001001);(175.0,0.007007007);(176.0,0.004004004);(177.0,0.015015015);(178.0,0.008008008);(179.0,0.024024024);(180.0,0.006006006);(181.0,0.014014014);(182.0,0.004004004);(183.0,0.003003003);(184.0,0.001001001);(185.0,0.001001001);(187.0,0.001001001);(189.0,0.007007007);(190.0,0.005005005);(191.0,0.0890890891);(192.0,0.021021021);(193.0,0.6596596597);(194.0,0.1061061061);(195.0,0.1051051051);(196.0,0.029029029);(197.0,0.011011011);(198.0,0.002002002);(199.0,0.001001001);(203.0,0.002002002);(204.0,0.001001001);(205.0,0.007007007);(206.0,0.003003003);(207.0,0.048048048);(208.0,0.011011011);(209.0,0.02002002);(210.0,0.005005005);(211.0,0.016016016);(212.0,0.004004004);(213.0,0.002002002);(215.0,0.001001001);(217.0,0.001001001);(219.0,0.002002002);(220.0,0.001001001);(221.0,0.005005005);(222.0,0.003003003);(223.0,0.0980980981);(224.0,0.024024024);(225.0,0.019019019);(226.0,0.004004004);(227.0,0.001001001);(233.0,0.002002002);(234.0,0.001001001);(235.0,0.003003003);(236.0,0.001001001);(237.0,0.017017017);(238.0,0.005005005);(239.0,0.004004004);(240.0,0.001001001);(241.0,0.001001001);(245.0,0.001001001);(247.0,0.004004004);(248.0,0.003003003);(249.0,0.1651651652);(250.0,0.0700700701);(251.0,0.028028028);(252.0,0.008008008);(253.0,0.008008008);(254.0,0.003003003);(255.0,0.002002002);(256.0,0.001001001);(257.0,0.001001001);(258.0,0.001001001);(259.0,0.001001001);(260.0,0.001001001);(261.0,0.003003003);(262.0,0.001001001);(263.0,0.01001001);(264.0,0.005005005);(265.0,0.0940940941);(266.0,0.027027027);(267.0,0.0840840841);(268.0,0.024024024);(269.0,0.01001001);(270.0,0.002002002);(279.0,0.002002002);(280.0,0.002002002);(281.0,0.009009009);(282.0,0.012012012);(283.0,0.006006006);(284.0,0.002002002);(295.0,0.001001001);(297.0,0.003003003);(298.0,0.001001001);(299.0,0.001001001);(309.0,0.001001001);(311.0,0.001001001);(312.0,0.001001001);(323.0,0.001001001);(324.0,0.001001001);(325.0,0.001001001);(326.0,0.001001001);(339.0,0.001001001);(353.0,0.01001001);(354.0,0.029029029);(355.0,1.0);(356.0,0.3683683684);(357.0,0.1781781782);(358.0,0.043043043);(359.0,0.01001001);(360.0,0.002002002);(370.0,0.006006006);(371.0,0.002002002);(372.0,0.001001001)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.041);(71.0,0.058);(72.0,0.097);(76.0,0.046);(77.0,0.15);(78.0,0.045);(79.0,0.086);(80.0,0.011);(81.0,0.052);(82.0,0.013);(83.0,0.247);(84.0,0.047);(85.0,0.051);(86.0,0.007);(87.0,0.32);(88.0,0.037);(89.0,0.088);(90.0,0.02);(91.0,0.147);(92.0,0.028);(93.0,0.097);(94.0,0.016);(95.0,0.055);(96.0,0.013);(97.0,0.034);(98.0,0.032);(99.0,0.017);(100.0,0.003);(101.0,0.039);(102.0,0.017);(103.0,0.102);(104.0,0.036);(105.0,0.277);(106.0,0.033);(107.0,0.146);(108.0,0.02);(109.0,0.093);(110.0,0.014);(111.0,0.025);(112.0,0.006);(113.0,0.01);(114.0,0.002);(115.0,0.075);(116.0,0.015);(117.0,0.062);(118.0,0.017);(119.0,0.119);(120.0,0.02);(121.0,0.052);(122.0,0.018);(123.0,0.044);(124.0,0.007);(125.0,0.01);(126.0,0.019);(127.0,0.01);(128.0,0.008);(129.0,0.041);(130.0,0.008);(131.0,0.104);(132.0,0.019);(133.0,0.304);(134.0,0.049);(135.0,0.111);(136.0,0.033);(137.0,0.537);(138.0,0.074);(139.0,0.031);(140.0,0.003);(141.0,0.006);(142.0,0.001);(143.0,0.07);(144.0,0.009);(145.0,0.017);(146.0,0.004);(150.0,0.023);(151.0,0.058);(152.0,0.009);(153.0,0.009);(154.0,0.002);(155.0,0.003);(156.0,0.001);(157.0,0.018);(158.0,0.002);(159.0,0.007);(160.0,0.005);(161.0,0.018);(162.0,0.008);(163.0,0.067);(164.0,0.026);(165.0,0.108);(166.0,0.027);(167.0,0.013);(168.0,0.003);(169.0,0.002);(170.0,0.001);(171.0,0.006);(172.0,0.001);(173.0,0.002);(174.0,0.001);(175.0,0.009);(176.0,0.005);(177.0,0.023);(178.0,0.009);(179.0,0.037);(180.0,0.009);(181.0,0.023);(182.0,0.005);(183.0,0.004);(184.0,0.001);(185.0,0.007);(186.0,0.001);(187.0,0.002);(188.0,0.001);(189.0,0.008);(190.0,0.005);(191.0,0.114);(192.0,0.026);(193.0,1.0);(194.0,0.159);(195.0,0.166);(196.0,0.037);(197.0,0.017);(198.0,0.003);(199.0,0.025);(200.0,0.004);(201.0,0.001);(202.0,0.0);(203.0,0.003);(204.0,0.001);(205.0,0.01);(206.0,0.003);(207.0,0.066);(208.0,0.015);(209.0,0.027);(210.0,0.007);(211.0,0.031);(212.0,0.006);(213.0,0.006);(214.0,0.001);(215.0,0.001);(216.0,0.0);(217.0,0.001);(218.0,0.0);(219.0,0.003);(220.0,0.002);(221.0,0.006);(222.0,0.003);(223.0,0.143);(224.0,0.035);(225.0,0.021);(226.0,0.004);(227.0,0.001);(228.0,0.0);(229.0,0.0);(231.0,0.001);(232.0,0.0);(233.0,0.003);(234.0,0.001);(235.0,0.003);(236.0,0.001);(237.0,0.021);(238.0,0.006);(239.0,0.005);(240.0,0.002);(241.0,0.001);(242.0,0.004);(243.0,0.001);(244.0,0.0);(245.0,0.001);(246.0,0.0);(247.0,0.005);(248.0,0.003);(249.0,0.27);(250.0,0.074);(251.0,0.039);(252.0,0.008);(253.0,0.01);(254.0,0.004);(255.0,0.002);(256.0,0.001);(257.0,0.001);(258.0,0.001);(259.0,0.001);(260.0,0.001);(261.0,0.003);(262.0,0.001);(263.0,0.012);(264.0,0.006);(265.0,0.119);(266.0,0.033);(267.0,0.108);(268.0,0.027);(269.0,0.013);(270.0,0.002);(271.0,0.001);(272.0,0.0);(273.0,0.0);(274.0,0.0);(276.0,0.0);(277.0,0.0);(278.0,0.0);(279.0,0.003);(280.0,0.002);(281.0,0.012);(282.0,0.015);(283.0,0.006);(284.0,0.002);(285.0,0.001);(286.0,0.0);(287.0,0.0);(288.0,0.0);(289.0,0.0);(290.0,0.0);(291.0,0.001);(293.0,0.0);(295.0,0.001);(296.0,0.001);(297.0,0.003);(298.0,0.002);(299.0,0.001);(300.0,0.001);(301.0,0.001);(302.0,0.001);(303.0,0.001);(304.0,0.001);(305.0,0.001);(306.0,0.001);(307.0,0.001);(308.0,0.001);(309.0,0.001);(310.0,0.001);(311.0,0.001);(312.0,0.001);(313.0,0.001);(314.0,0.001);(315.0,0.001);(316.0,0.001);(317.0,0.001);(318.0,0.001);(319.0,0.001);(320.0,0.001);(321.0,0.001);(322.0,0.001);(323.0,0.001);(324.0,0.001);(325.0,0.001);(326.0,0.001);(327.0,0.001);(328.0,0.001);(329.0,0.001);(330.0,0.001);(331.0,0.001);(332.0,0.001);(333.0,0.0);(334.0,0.0);(335.0,0.0);(336.0,0.0);(337.0,0.0);(338.0,0.0);(339.0,0.001);(340.0,0.001);(341.0,0.0);(343.0,0.0);(346.0,0.0);(351.0,0.0);(352.0,0.001);(353.0,0.009);(355.0,0.848);(356.0,0.319);(357.0,0.177);(358.0,0.044);(359.0,0.012);(360.0,0.002);(361.0,0.001);(363.0,0.0);(365.0,0.0);(369.0,0.0);(370.0,0.005);(371.0,0.002);(372.0,0.001);(377.0,0.0);(380.0,0.0);(381.0,0.0);(392.0,0.0);(393.0,0.0);(394.0,0.0);(410.0,0.0);(446.0,0.0);(448.0,0.0);(464.0,0.0);(501.0,0.0);(565.0,0.0);(567.0,0.0)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,1.701702);(86.0,0.3003);(87.0,1.401401);(88.0,0.700701);(89.0,4.904905);(90.0,1.101101);(91.0,6.606607);(92.0,1.501502);(93.0,4.404404);(94.0,0.700701);(95.0,2.302302);(96.0,0.500501);(97.0,0.800801);(98.0,1.401401);(99.0,0.700701);(100.0,0.1001);(101.0,0.600601);(102.0,0.800801);(103.0,5.305305);(104.0,2.102102);(105.0,14.714715);(106.0,1.801802);(107.0,7.407407);(108.0,1.001001);(109.0,4.304304);(110.0,0.700701);(111.0,1.001001);(112.0,0.2002);(113.0,0.500501);(114.0,0.1001);(115.0,3.703704);(116.0,0.800801);(117.0,3.403403);(118.0,1.001001);(119.0,6.606607);(120.0,1.201201);(121.0,2.802803);(122.0,1.001001);(123.0,2.302302);(124.0,0.3003);(125.0,0.600601);(126.0,1.201201);(127.0,0.500501);(128.0,0.500501);(129.0,1.301301);(130.0,0.2002);(131.0,6.006006);(132.0,1.201201);(133.0,18.518519);(134.0,2.902903);(135.0,6.506507);(136.0,1.901902);(137.0,30.43043);(138.0,4.304304);(139.0,1.601602);(140.0,0.1001);(141.0,0.4004);(142.0,0.1001);(143.0,1.101101);(144.0,0.1001);(145.0,1.001001);(146.0,0.3003);(147.0,25.425425);(148.0,4.604605);(149.0,7.707708);(150.0,1.301301);(151.0,3.303303);(152.0,0.600601);(153.0,0.500501);(154.0,0.1001);(155.0,0.2002);(157.0,0.3003);(159.0,0.500501);(160.0,0.4004);(161.0,1.001001);(162.0,0.600601);(163.0,4.304304);(164.0,1.801802);(165.0,6.206206);(166.0,2.202202);(167.0,0.900901);(168.0,0.2002);(169.0,0.2002);(171.0,0.1001);(173.0,0.1001);(174.0,0.1001);(175.0,0.700701);(176.0,0.4004);(177.0,1.501502);(178.0,0.800801);(179.0,2.402402);(180.0,0.600601);(181.0,1.401401);(182.0,0.4004);(183.0,0.3003);(184.0,0.1001);(185.0,0.1001);(187.0,0.1001);(189.0,0.700701);(190.0,0.500501);(191.0,8.908909);(192.0,2.102102);(193.0,65.965966);(194.0,10.610611);(195.0,10.510511);(196.0,2.902903);(197.0,1.101101);(198.0,0.2002);(199.0,0.1001);(203.0,0.2002);(204.0,0.1001);(205.0,0.700701);(206.0,0.3003);(207.0,4.804805);(208.0,1.101101);(209.0,2.002002);(210.0,0.500501);(211.0,1.601602);(212.0,0.4004);(213.0,0.2002);(215.0,0.1001);(217.0,0.1001);(219.0,0.2002);(220.0,0.1001);(221.0,0.500501);(222.0,0.3003);(223.0,9.80981);(224.0,2.402402);(225.0,1.901902);(226.0,0.4004);(227.0,0.1001);(233.0,0.2002);(234.0,0.1001);(235.0,0.3003);(236.0,0.1001);(237.0,1.701702);(238.0,0.500501);(239.0,0.4004);(240.0,0.1001);(241.0,0.1001);(245.0,0.1001);(247.0,0.4004);(248.0,0.3003);(249.0,16.516517);(250.0,7.007007);(251.0,2.802803);(252.0,0.800801);(253.0,0.800801);(254.0,0.3003);(255.0,0.2002);(256.0,0.1001);(257.0,0.1001);(258.0,0.1001);(259.0,0.1001);(260.0,0.1001);(261.0,0.3003);(262.0,0.1001);(263.0,1.001001);(264.0,0.500501);(265.0,9.409409);(266.0,2.702703);(267.0,8.408408);(268.0,2.402402);(269.0,1.001001);(270.0,0.2002);(279.0,0.2002);(280.0,0.2002);(281.0,0.900901);(282.0,1.201201);(283.0,0.600601);(284.0,0.2002);(295.0,0.1001);(297.0,0.3003);(298.0,0.1001);(299.0,0.1001);(309.0,0.1001);(311.0,0.1001);(312.0,0.1001);(323.0,0.1001);(324.0,0.1001);(325.0,0.1001);(326.0,0.1001);(339.0,0.1001);(353.0,1.001001);(354.0,2.902903);(355.0,100.0);(356.0,36.836837);(357.0,17.817818);(358.0,4.304304);(359.0,1.001001);(360.0,0.2002);(370.0,0.600601);(371.0,0.2002);(372.0,0.1001)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.041);(71.0,0.058);(72.0,0.097);(76.0,0.046);(77.0,0.15);(78.0,0.045);(79.0,0.086);(80.0,0.011);(81.0,0.052);(82.0,0.013);(83.0,0.247);(84.0,0.047);(85.0,0.051);(86.0,0.007);(87.0,0.32);(88.0,0.037);(89.0,0.088);(90.0,0.02);(91.0,0.147);(92.0,0.028);(93.0,0.097);(94.0,0.016);(95.0,0.055);(96.0,0.013);(97.0,0.034);(98.0,0.032);(99.0,0.017);(100.0,0.003);(101.0,0.039);(102.0,0.017);(103.0,0.102);(104.0,0.036);(105.0,0.277);(106.0,0.033);(107.0,0.146);(108.0,0.02);(109.0,0.093);(110.0,0.014);(111.0,0.025);(112.0,0.006);(113.0,0.01);(114.0,0.002);(115.0,0.075);(116.0,0.015);(117.0,0.062);(118.0,0.017);(119.0,0.119);(120.0,0.02);(121.0,0.052);(122.0,0.018);(123.0,0.044);(124.0,0.007);(125.0,0.01);(126.0,0.019);(127.0,0.01);(128.0,0.008);(129.0,0.041);(130.0,0.008);(131.0,0.104);(132.0,0.019);(133.0,0.304);(134.0,0.049);(135.0,0.111);(136.0,0.033);(137.0,0.537);(138.0,0.074);(139.0,0.031);(140.0,0.003);(141.0,0.006);(142.0,0.001);(143.0,0.07);(144.0,0.009);(145.0,0.017);(146.0,0.004);(150.0,0.023);(151.0,0.058);(152.0,0.009);(153.0,0.009);(154.0,0.002);(155.0,0.003);(156.0,0.001);(157.0,0.018);(158.0,0.002);(159.0,0.007);(160.0,0.005);(161.0,0.018);(162.0,0.008);(163.0,0.067);(164.0,0.026);(165.0,0.108);(166.0,0.027);(167.0,0.013);(168.0,0.003);(169.0,0.002);(170.0,0.001);(171.0,0.006);(172.0,0.001);(173.0,0.002);(174.0,0.001);(175.0,0.009);(176.0,0.005);(177.0,0.023);(178.0,0.009);(179.0,0.037);(180.0,0.009);(181.0,0.023);(182.0,0.005);(183.0,0.004);(184.0,0.001);(185.0,0.007);(186.0,0.001);(187.0,0.002);(188.0,0.001);(189.0,0.008);(190.0,0.005);(191.0,0.114);(192.0,0.026);(193.0,1.0);(194.0,0.159);(195.0,0.166);(196.0,0.037);(197.0,0.017);(198.0,0.003);(199.0,0.025);(200.0,0.004);(201.0,0.001);(202.0,0.0);(203.0,0.003);(204.0,0.001);(205.0,0.01);(206.0,0.003);(207.0,0.066);(208.0,0.015);(209.0,0.027);(210.0,0.007);(211.0,0.031);(212.0,0.006);(213.0,0.006);(214.0,0.001);(215.0,0.001);(216.0,0.0);(217.0,0.001);(218.0,0.0);(219.0,0.003);(220.0,0.002);(221.0,0.006);(222.0,0.003);(223.0,0.143);(224.0,0.035);(225.0,0.021);(226.0,0.004);(227.0,0.001);(228.0,0.0);(229.0,0.0);(231.0,0.001);(232.0,0.0);(233.0,0.003);(234.0,0.001);(235.0,0.003);(236.0,0.001);(237.0,0.021);(238.0,0.006);(239.0,0.005);(240.0,0.002);(241.0,0.001);(242.0,0.004);(243.0,0.001);(244.0,0.0);(245.0,0.001);(246.0,0.0);(247.0,0.005);(248.0,0.003);(249.0,0.27);(250.0,0.074);(251.0,0.039);(252.0,0.008);(253.0,0.01);(254.0,0.004);(255.0,0.002);(256.0,0.001);(257.0,0.001);(258.0,0.001);(259.0,0.001);(260.0,0.001);(261.0,0.003);(262.0,0.001);(263.0,0.012);(264.0,0.006);(265.0,0.119);(266.0,0.033);(267.0,0.108);(268.0,0.027);(269.0,0.013);(270.0,0.002);(271.0,0.001);(272.0,0.0);(273.0,0.0);(274.0,0.0);(276.0,0.0);(277.0,0.0);(278.0,0.0);(279.0,0.003);(280.0,0.002);(281.0,0.012);(282.0,0.015);(283.0,0.006);(284.0,0.002);(285.0,0.001);(286.0,0.0);(287.0,0.0);(288.0,0.0);(289.0,0.0);(290.0,0.0);(291.0,0.001);(293.0,0.0);(295.0,0.001);(296.0,0.001);(297.0,0.003);(298.0,0.002);(299.0,0.001);(300.0,0.001);(301.0,0.001);(302.0,0.001);(303.0,0.001);(304.0,0.001);(305.0,0.001);(306.0,0.001);(307.0,0.001);(308.0,0.001);(309.0,0.001);(310.0,0.001);(311.0,0.001);(312.0,0.001);(313.0,0.001);(314.0,0.001);(315.0,0.001);(316.0,0.001);(317.0,0.001);(318.0,0.001);(319.0,0.001);(320.0,0.001);(321.0,0.001);(322.0,0.001);(323.0,0.001);(324.0,0.001);(325.0,0.001);(326.0,0.001);(327.0,0.001);(328.0,0.001);(329.0,0.001);(330.0,0.001);(331.0,0.001);(332.0,0.001);(333.0,0.0);(334.0,0.0);(335.0,0.0);(336.0,0.0);(337.0,0.0);(338.0,0.0);(339.0,0.001);(340.0,0.001);(341.0,0.0);(343.0,0.0);(346.0,0.0);(351.0,0.0);(352.0,0.001);(353.0,0.009);(355.0,0.848);(356.0,0.319);(357.0,0.177);(358.0,0.044);(359.0,0.012);(360.0,0.002);(361.0,0.001);(363.0,0.0);(365.0,0.0);(369.0,0.0);(370.0,0.005);(371.0,0.002);(372.0,0.001);(377.0,0.0);(380.0,0.0);(381.0,0.0);(392.0,0.0);(393.0,0.0);(394.0,0.0);(410.0,0.0);(446.0,0.0);(448.0,0.0);(464.0,0.0);(501.0,0.0);(565.0,0.0);(567.0,0.0)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,1.901902);(86.0,0.3003);(87.0,1.601602);(88.0,0.500501);(89.0,4.704705);(90.0,1.201201);(91.0,10.41041);(92.0,2.002002);(93.0,7.307307);(94.0,1.001001);(95.0,3.703704);(96.0,0.600601);(97.0,1.101101);(98.0,1.601602);(99.0,0.900901);(100.0,0.1001);(101.0,0.700701);(102.0,0.900901);(103.0,7.107107);(104.0,2.602603);(105.0,23.023023);(106.0,2.602603);(107.0,10.810811);(108.0,1.401401);(109.0,7.407407);(110.0,1.001001);(111.0,1.501502);(112.0,0.2002);(113.0,0.600601);(114.0,0.1001);(115.0,5.305305);(116.0,0.900901);(117.0,5.005005);(118.0,1.301301);(119.0,9.90991);(120.0,1.501502);(121.0,4.204204);(122.0,1.401401);(123.0,3.703704);(124.0,0.500501);(125.0,0.500501);(126.0,1.401401);(127.0,0.600601);(128.0,0.600601);(129.0,2.002002);(130.0,0.3003);(131.0,8.908909);(132.0,1.501502);(133.0,25.325325);(134.0,3.803804);(135.0,9.009009);(136.0,2.602603);(137.0,48.448448);(138.0,6.206206);(139.0,2.302302);(140.0,0.2002);(141.0,0.500501);(142.0,0.1001);(143.0,1.501502);(144.0,0.2002);(145.0,1.401401);(146.0,0.3003);(147.0,38.238238);(148.0,6.706707);(149.0,11.711712);(150.0,1.901902);(151.0,5.405405);(152.0,0.800801);(153.0,0.800801);(154.0,0.1001);(155.0,0.3003);(157.0,0.500501);(158.0,0.1001);(159.0,0.600601);(160.0,0.4004);(161.0,1.601602);(162.0,0.700701);(163.0,6.206206);(164.0,2.402402);(165.0,11.111111);(166.0,2.502503);(167.0,1.301301);(168.0,0.2002);(169.0,0.2002);(171.0,0.1001);(173.0,0.2002);(174.0,0.1001);(175.0,0.900901);(176.0,0.3003);(177.0,2.102102);(178.0,0.800801);(179.0,3.703704);(180.0,0.800801);(181.0,2.202202);(182.0,0.4004);(183.0,0.3003);(184.0,0.1001);(185.0,0.1001);(187.0,0.1001);(189.0,0.900901);(190.0,0.500501);(191.0,11.811812);(192.0,2.302302);(193.0,100.0);(194.0,14.714715);(195.0,15.515516);(196.0,3.203203);(197.0,1.401401);(198.0,0.3003);(199.0,0.1001);(201.0,0.1001);(203.0,0.3003);(204.0,0.1001);(205.0,1.101101);(206.0,0.3003);(207.0,7.207207);(208.0,1.501502);(209.0,2.902903);(210.0,0.700701);(211.0,2.802803);(212.0,0.600601);(213.0,0.3003);(215.0,0.1001);(217.0,0.1001);(219.0,0.3003);(220.0,0.2002);(221.0,0.800801);(222.0,0.3003);(223.0,16.816817);(224.0,3.903904);(225.0,2.202202);(226.0,0.4004);(227.0,0.1001);(231.0,0.1001);(233.0,0.3003);(234.0,0.1001);(235.0,0.3003);(236.0,0.1001);(237.0,2.502503);(238.0,0.600601);(239.0,0.600601);(240.0,0.1001);(241.0,0.1001);(245.0,0.1001);(247.0,0.700701);(248.0,0.4004);(249.0,31.431431);(250.0,8.008008);(251.0,3.803804);(252.0,0.800801);(253.0,1.101101);(254.0,0.3003);(255.0,0.2002);(256.0,0.2002);(257.0,0.1001);(258.0,0.1001);(259.0,0.1001);(260.0,0.1001);(261.0,0.4004);(262.0,0.1001);(263.0,1.601602);(264.0,0.700701);(265.0,16.316316);(266.0,4.104104);(267.0,12.712713);(268.0,2.902903);(269.0,1.301301);(270.0,0.2002);(279.0,0.4004);(280.0,0.3003);(281.0,1.701702);(282.0,1.901902);(283.0,0.700701);(284.0,0.2002);(291.0,0.1001);(295.0,0.1001);(297.0,0.4004);(298.0,0.2002);(299.0,0.1001);(303.0,0.1001);(305.0,0.1001);(307.0,0.1001);(309.0,0.1001);(310.0,0.1001);(311.0,0.1001);(312.0,0.1001);(323.0,0.1001);(324.0,0.1001);(325.0,0.1001);(326.0,0.1001);(339.0,0.1001);(352.0,0.1001);(353.0,0.800801);(354.0,8.008008);(355.0,88.288288);(356.0,30.03003);(357.0,14.314314);(358.0,3.303303);(359.0,0.800801);(360.0,0.1001);(369.0,0.1001);(370.0,0.4004);(371.0,0.1001)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(39.02292522,3.802121032);(44.99710422,1.120203154);(63.99436552,1.615415384);(65.00219012,2.239646307);(66.01001472,2.056644483);(67.01783932,1.33540419);(79.01783932,1.82198801);(81.03348852,1.767670449);(82.00492882,2.69708465);(83.01275342,1.198787333);(84.02057802,1.984400461);(91.98927962,1.351190865);(92.99710422,1.437256427);(94.00492882,2.401589498);(95.01275342,2.395161692);(96.02057802,1.91331163);(98.03622722,1.259109087);(108.020578,6.313319691);(109.0284026,4.874376374);(110.0362272,9.165774206);(121.9998429,1.715928976);(123.0076675,1.599665996);(124.0154921,3.096131193);(125.0233167,2.486305485);(126.0311413,3.659230122);(136.0154921,7.198879292);(137.0233167,5.27147533);(139.0025816,1.30339803);(153.0182308,3.802266616);(154.0260554,15.83728943);(155.0294594,1.278974607)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.08308765);(71.03115062,1.014434666);(72.03897522,0.8748953254);(73.04679982,11.32205608);(74.04796012,0.9687857263);(75.02606472,0.7534239536);(89.04171392,3.439659894);(137.0417139,1.331954787);(139.0573631,1.277597425);(141.0730123,1.818514295);(169.0679264,2.217349415);(239.091801,1.501199675);(253.1074502,1.255239202);(254.1152748,0.9851445184);(268.0945397,1.428596276);(269.1023643,2.562889472);(280.0945397,1.139878674);(281.1023643,8.326175775);(282.1042326,2.090408552);(283.0816292,2.536749298);(283.1016577,0.8449734835);(296.0894538,0.9572097597);(297.0972784,3.542805636);(298.0991502,0.8908015289);(298.105103,3.679618905);(299.1069774,0.9257538242);(299.1129276,1.931651283);(354.1133284,0.9889512771);(355.121153,5.865466274);(356.1227805,1.9083988);(357.1204253,0.9217145764)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(23.99945142,0.9960259577);(25.00727602,0.8598102549);(39.02292522,2.975065953);(65.00219012,1.428890984);(66.01001472,1.393736327);(79.01783932,1.1433997);(81.03348852,1.136405276);(82.00492882,2.010124106);(83.01275342,1.122756245);(91.98927962,0.9333295117);(92.99710422,0.9201661406);(94.00492882,1.658388839);(95.01275342,1.687869875);(96.02057802,1.32121441);(98.03622722,0.8694626863);(108.020578,4.977494219);(109.0284026,4.154691933);(110.0362272,6.329315505);(121.9998429,1.184914185);(123.0076675,1.106124842);(124.0154921,2.137996281);(125.0233167,1.719275803);(126.0311413,2.526837497);(135.0076675,0.941147854);(136.0154921,6.264096463);(137.0233167,2.724323277);(139.0025816,0.9005500344);(152.0104062,2.241515544);(153.0182308,2.003426749);(154.0260554,10.99529843);(155.0294594,0.8879491374)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(23.99945142,0.9960259577);(25.00727602,0.8598102549);(39.02292522,2.975065953);(65.00219012,1.428890984);(66.01001472,1.393736327);(79.01783932,1.1433997);(81.03348852,1.136405276);(82.00492882,2.010124106);(83.01275342,1.122756245);(91.98927962,0.9333295117);(92.99710422,0.9201661406);(94.00492882,1.658388839);(95.01275342,1.687869875);(96.02057802,1.32121441);(98.03622722,0.8694626863);(108.020578,4.977494219);(109.0284026,4.154691933);(110.0362272,6.329315505);(121.9998429,1.184914185);(123.0076675,1.106124842);(124.0154921,2.137996281);(125.0233167,1.719275803);(126.0311413,2.526837497);(135.0076675,0.941147854);(136.0154921,6.264096463);(137.0233167,2.724323277);(139.0025816,0.9005500344);(152.0104062,2.241515544);(153.0182308,2.003426749);(154.0260554,10.99529843);(155.0294594,0.8879491374)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(39.02292522,0.891038649);(57.01550142,1.653173301);(59.03115062,1.54029217);(71.03115062,1.83158403);(72.03897522,1.054888662);(73.04679982,14.54905279);(74.04796012,1.24490769);(74.05462442,1.527864338);(75.02606472,1.287687952);(75.06244902,1.434179596);(89.04171392,2.924381756);(109.0284026,1.630313982);(110.0362272,1.352781264);(111.0440518,0.8027010014);(136.0154921,1.153279089);(137.0233167,15.10367593);(138.0267115,1.211801747);(152.0104062,0.7952813138);(153.0182308,2.780809261);(154.0260554,2.51682592);(155.03388,1.916594827);(183.0471913,0.7833159558);(196.0550159,0.881685708);(197.0628405,0.7915711085);(198.0706651,0.8386811864);(208.0550159,1.213103369);(209.0628405,1.382153411);(210.0342808,0.7092648105);(211.0421054,4.431956694);(225.0577546,1.020942983);(226.0655792,2.200921451)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(39.02292522,2.043491205);(65.00219012,1.618631032);(67.01783932,1.015266781);(69.03348852,0.9787918541);(71.03115062,1.053272943);(73.04679982,11.46637474);(74.04796012,0.9811345314);(75.06244902,1.062766464);(92.99710422,1.078341495);(97.02840262,1.420770405);(125.0233167,1.126144314);(137.0233167,1.457364958);(152.0104062,1.008159749);(153.0182308,3.935413649);(154.0260554,3.022377247);(155.03388,2.165928168);(165.036628,1.605335342);(167.0522772,2.956711705);(180.0601018,0.9962926877);(181.0679264,2.046307538);(182.075751,1.687893888);(183.0471913,1.031766753);(193.0315421,2.10265468);(198.0706651,0.9977761345);(208.0550159,2.03922804);(209.0628405,2.619710955);(210.0342808,1.059158251);(211.0421054,6.164827358);(212.0442594,0.9526470443);(225.0577546,1.156048718);(226.0655792,2.733237735)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(39.02292522,2.64416164);(71.03115062,0.9900360052);(73.04679982,10.77409791);(74.04796012,0.921899008);(75.06244902,0.9989595493);(92.99710422,1.000088974);(97.02840262,1.375562353);(121.0104155,0.8842139532);(123.0260647,1.106321859);(125.0233167,1.62722412);(137.0233167,1.378997236);(137.0417139,1.098208873);(152.0104062,0.9476313403);(153.0182308,3.644916101);(154.0260554,3.096627924);(155.03388,1.997925806);(165.036628,1.403979916);(167.0522772,2.720517006);(180.0601018,0.9105683371);(181.0679264,1.513800284);(182.075751,1.321967344);(193.0315421,1.921049049);(197.0628405,0.8181599551);(198.0706651,0.8763530598);(208.0550159,1.915189004);(209.0628405,2.341446812);(210.0342808,0.8175729695);(211.0421054,4.892100742);(212.0442594,0.7559733697);(225.0577546,1.086641276);(226.0655792,2.454427752)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,0.9734654824);(27.02292522,1.385556733);(39.02292522,1.564843385);(57.01550142,0.8532110528);(71.03115062,1.395849121);(72.03897522,0.7914949355);(73.01041552,0.7076978154);(73.04679982,13.72450411);(74.04796012,1.174354162);(75.02606472,0.8496268151);(89.04171392,3.450029787);(141.0730123,0.6980091405);(165.036628,0.8916026754);(167.0522772,1.327669645);(169.0679264,1.033043823);(181.0679264,1.207210321);(182.075751,0.9167424305);(197.0628405,1.004200466);(208.0550159,1.096727057);(209.0628405,10.66711963);(210.0650785,1.76699187);(211.0421054,2.557012514);(224.04993,1.036062826);(225.0577546,3.823289047);(226.0655792,1.798680939);(227.0734038,2.066301594);(255.0867151,0.9218097813);(282.0738046,1.000916397);(283.0816292,5.984885093);(284.0834263,1.4360469);(298.105103,1.207684115)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(57.01550142,0.7814922682);(59.03115062,1.598632016);(65.00219012,0.9988977355);(69.03348852,0.8505163545);(71.03115062,1.349434471);(73.04679982,13.21593457);(74.04796012,1.130837781);(74.05462442,1.106276283);(75.06244902,1.056643513);(89.04171392,3.309540053);(155.0522772,0.7852838514);(165.036628,1.123510693);(167.0522772,2.303418922);(169.0679264,1.140205462);(180.0601018,0.7951027873);(181.0679264,1.999676102);(182.075751,0.7687654812);(197.0628405,0.7727972586);(208.0550159,1.013860998);(209.0628405,10.17322185);(210.0650785,1.685178466);(211.0421054,2.430004545);(224.04993,1.001611757);(225.0577546,3.669158859);(226.0655792,1.732312766);(227.0734038,1.997593118);(255.0867151,1.286156138);(282.0738046,0.9676340148);(283.0816292,5.803941038);(284.0834263,1.392630168);(298.105103,1.136452772)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,0.9616255215);(39.02292522,1.947077986);(73.04679982,9.836868538);(74.04796012,0.8417038183);(92.99710422,1.277952605);(95.01275342,0.9938147319);(97.02840262,2.147505231);(121.0104155,1.151680023);(123.0260647,1.410143982);(137.0417139,2.268289822);(138.0495385,0.827787);(139.0573631,1.237787813);(140.0651877,0.8291475556);(141.0730123,1.588658007);(196.0550159,1.50038574);(197.0628405,3.258437004);(209.0628405,1.475306969);(211.0421054,3.225180409);(224.04993,0.9576294121);(225.0577546,4.00753438);(226.0655792,2.311976147);(227.0734038,1.842514605);(239.091801,2.368969756);(252.0996256,1.024196441);(254.1152748,0.8574389835);(265.0710659,2.01371731);(281.1023643,1.702646845);(282.0738046,0.9555639994);(283.0816292,4.831888557);(284.0834263,1.159390444);(298.105103,1.035391628)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,1.047251199);(56.06204822,0.7271779866);(57.01550142,0.90333439);(57.06987282,2.161934128);(59.03115062,2.342721056);(59.08552202,0.7678431359);(75.02606472,2.223553347);(77.04171392,0.8682649966);(115.0937474,1.361187289);(131.0886615,0.9178582284);(136.0154921,1.27926292);(137.0233167,13.40390521);(138.0267115,1.075425335);(138.0311413,0.7407718726);(139.0389659,1.470275545);(153.0182308,2.616463354);(154.0260554,2.551677068);(155.03388,2.566866441);(197.0264562,1.468569015);(210.0342808,0.7927409804);(211.0421054,28.12268453);(212.0442594,4.345781436);(212.04993,2.091272861);(213.0416681,1.458689263);(213.0577546,1.415463306);(253.089053,1.976099687)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(39.02292522,0.7085687299);(41.03857442,0.7727085844);(55.05422362,1.144873039);(56.06204822,0.6508254263);(57.06987282,2.396880131);(58.07769742,0.6771574368);(59.03115062,1.061019501);(59.08552202,0.81592757);(115.0937474,0.8260510988);(152.0104062,0.7166220855);(153.0182308,4.082685943);(154.0260554,3.785002839);(155.03388,3.256276883);(165.036628,0.5967296572);(167.0522772,1.746989302);(169.0679264,0.7438233184);(193.0315421,1.023812006);(195.0471913,1.557873918);(197.0264562,1.628495254);(210.0342808,1.012498469);(211.0421054,36.85789024);(212.0442594,5.695627494);(212.04993,1.811785082);(213.0416681,1.911773704);(213.0577546,1.522071207);(251.1097881,0.6397750889);(253.089053,2.133429602);(268.1125268,0.5627502125)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(39.02292522,1.360172964);(41.03857442,0.755265827);(55.05422362,1.116656098);(56.06204822,0.6345693195);(57.06987282,2.337805787);(58.07769742,0.660711017);(59.03115062,1.069448323);(59.08552202,0.7961107791);(99.04405182,0.6171599275);(115.0937474,0.8045068905);(152.0104062,0.6992171705);(153.0182308,3.840289634);(154.0260554,3.728866989);(155.03388,3.361038158);(165.036628,0.5710320724);(167.0522772,1.225511931);(169.0679264,0.8146274513);(193.0315421,1.000700959);(195.0471913,1.247787766);(197.0264562,1.85726353);(209.0992248,0.7227512978);(210.0342808,0.9867286864);(211.0421054,35.96450426);(212.0442594,5.557573098);(212.04993,1.900661892);(213.0416681,1.865434865);(213.0577546,1.619949671);(251.1097881,0.622121344);(253.089053,2.065415083);(268.1125268,0.5376304566)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9763340346);(39.02292522,0.9900460067);(55.05422362,1.303987769);(57.06987282,2.193534639);(59.08552202,0.8189763533);(73.01041552,0.7316546123);(75.02606472,1.133566134);(115.0937474,2.721614369);(131.0886615,2.82046513);(167.0522772,1.00253892);(193.0315421,1.117247758);(209.0264562,0.7164342431);(211.0421054,4.332577967);(251.1097881,7.323642617);(252.1122318,1.465683076);(267.0503308,2.478050938);(267.1047022,1.766900438);(269.06598,8.162636985);(269.1203514,1.933178358);(270.0676948,1.864767868);(271.065059,0.8018037869);(271.0816292,2.320881193);(297.1336627,0.7698425658);(311.1129276,2.690182542);(325.1285768,4.348326774);(326.1305793,1.193300421);(326.1364014,0.9933046712);(327.144226,1.397197389);(366.1676998,0.7423130377);(367.1755244,2.495455016);(368.1776864,0.7708694598)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,1.279354741);(57.06987282,2.155629009);(59.03115062,1.074102672);(59.08552202,0.8032941486);(69.03348852,0.7750018533);(75.02606472,1.106403117);(115.0937474,2.671684923);(131.0886615,2.749763209);(167.0522772,1.353795854);(193.0315421,1.08197154);(211.0421054,4.249898394);(211.114874,0.7544268959);(223.114874,1.077070489);(251.1097881,7.176253129);(252.1122318,1.436185968);(267.0503308,2.431261277);(267.1047022,1.73796269);(269.06598,8.110914986);(269.1203514,1.918873642);(270.0676948,1.852951892);(271.065059,0.7967232112);(271.0816292,2.306138702);(297.1336627,1.132902325);(311.1129276,2.469385088);(325.1285768,4.23495658);(326.1305793,1.162188522);(326.1364014,1.000765477);(327.144226,1.376234867);(366.1676998,0.7321089686);(367.1755244,2.45968292);(368.1776864,0.759819124)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(39.02292522,1.236983892);(55.05422362,1.197403035);(57.06987282,2.143302082);(92.99710422,0.8296959111);(97.02840262,1.67380993);(115.0937474,1.711065983);(121.0104155,0.9144580177);(123.0260647,1.100542998);(125.0417139,0.7841170068);(179.0886615,0.8713585933);(181.0315421,0.8580525169);(181.1043107,0.8185749126);(183.1199599,1.075046269);(211.0421054,4.926844736);(239.1097881,1.824911368);(267.0503308,2.256372962);(267.1047022,2.514836194);(269.06598,7.752464458);(269.1203514,2.136197565);(270.0676948,1.771063278);(271.065059,0.7615131448);(271.0816292,2.787361108);(281.1387486,1.95764973);(307.1180135,1.346839651);(309.1336627,0.8096742171);(311.1129276,2.548852175);(325.1285768,3.778340601);(326.1305793,1.036880543);(326.1364014,0.9795401022);(327.144226,1.772331826);(367.1755244,2.411792552)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,0.6762417614);(27.02292522,0.799652333);(39.02292522,0.847049904);(57.06987282,1.720389767);(73.01041552,0.755180957);(75.02606472,1.16028432);(115.0937474,2.266387498);(183.1199599,0.8815527845);(211.114874,1.240554252);(281.1387486,0.951757915);(307.1180135,0.9486817646);(325.1285768,5.058062787);(326.1305793,1.388071496);(353.1962595,1.147836518);(365.1962595,4.860375199);(366.1984647,1.55545828);(381.1368022,3.08739011);(381.1911736,2.086536234);(382.1385449,1.074565206);(383.1524514,11.95490359);(383.2068228,1.35824857);(384.154198,4.164487635);(385.1519929,1.969700181);(385.1681006,3.032464147);(386.1698511,1.057267993);(425.199399,1.462336186);(439.2150482,3.202842853);(440.2169913,1.262962907);(441.2306974,0.9910595883);(481.2619958,2.970787252);(482.2640586,1.273895789)
LC-MS/MS	Quattro_QQQ	Negative	low	View Spectrum	(109.151,50.249);(153.061,100.0)
LC-MS/MS	Quattro_QQQ	Negative	med	View Spectrum	(53.502,31.09);(65.384,4.147);(81.196,22.756);(91.236,16.747);(108.325,100.0);(109.378,54.167);(152.866,3.806)
LC-MS/MS	Quattro_QQQ	Negative	high	View Spectrum	(41.629,12.5);(53.486,31.971);(63.389,4.387);(65.353,25.481);(80.448,7.933);(81.446,6.43);(91.205,24.519);(108.192,100.0);(109.502,21.875);(152.873,12.019)
LC-MS/MS	Linear Ion Trap	negative	Not Available	View Spectrum	(108.914051,100.0);(134.9277,1.240195);(152.924342,2.386254)
LC-MS/MS	Not Available	negative	Not Available	View Spectrum	(52.014492,0.062169);(52.017101,0.067968);(53.179165,0.071175);(54.616951,0.067585);(62.538883,0.060734);(65.083115,0.067691);(73.000298,0.092296);(73.003532,0.066666);(74.031425,0.068623);(75.283997,0.068285);(81.033142,0.457135);(91.017952,0.099412);(96.410965,0.059574);(108.020187,1.008914);(109.028191,100.0);(110.031578,2.867924);(122.460785,0.072326);(153.018372,99.020077);(154.021637,3.434337)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(80.927943,0.199974);(88.893167,0.736714);(92.909173,0.158133);(94.942277,0.430533);(98.750001,0.13513);(99.000001,0.165596);(106.940202,0.335769);(116.897729,0.217652);(118.87412,0.332243);(120.930368,1.304957);(122.824453,0.129889);(130.920425,0.234604);(132.925327,0.818884);(134.942017,0.861632);(135.845301,0.239381);(144.862023,1.371335);(146.869435,1.338728);(148.922239,1.885361);(156.868304,0.342068);(158.870708,6.077843);(159.963898,21.513571);(160.91667,0.155093);(162.002525,0.282101);(162.801641,0.330228);(176.880504,0.501161)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(66.916667,0.057398);(76.790453,0.036434);(78.897329,0.168956);(80.84145,0.146168);(82.897971,0.045154);(90.919661,0.185174);(92.666668,0.046326);(93.000001,0.052162);(93.864679,0.042309);(94.933179,0.179239);(97.000001,0.047768);(98.847113,0.039263);(102.967599,0.069013);(104.91434,1.295535);(106.009829,0.056078);(106.937572,0.734803);(108.166668,0.055847);(108.963712,0.245346);(111.083335,0.051418);(111.993651,0.125787);(112.889042,0.136383);(114.91204,0.319819);(116.833335,0.068371);(117.083335,0.039367);(118.933474,0.229752);(120.964142,0.133811);(121.935777,0.183885);(122.966805,0.223972);(124.887678,0.047928);(126.375893,0.032796);(128.811592,0.054263);(131.000002,0.0303);(131.88402,0.039093);(132.922124,0.61369);(134.951787,0.572212);(135.925365,0.121729);(136.977742,2.657829);(137.940399,0.078304);(138.94081,0.031475);(144.839293,0.050793);(145.16667,0.032671);(145.66667,0.060073);(146.006085,0.113955);(146.966927,0.357001);(147.994165,0.325944);(148.945289,0.969971);(149.92971,4.804931);(150.920598,0.36606);(151.750003,0.204515);(151.811539,0.204515);(159.913727,0.192369);(160.886069,2.580884);(161.833337,0.070464);(162.083337,0.09181);(162.909205,1.661502);(163.962601,0.356394);(164.964417,2.428006);(165.962477,0.239303);(166.988152,0.165862);(172.865976,0.0861);(174.887907,5.044931);(175.952653,3.493298);(176.926925,0.60066);(177.966864,5.921262);(178.886201,0.532574);(179.769744,0.03017);(180.857499,0.097168);(184.591782,0.037942);(191.916671,0.036027);(192.967862,1.166438);(193.998871,0.265898)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00236,12.8);(53.03944,13.4);(63.02335,4.8);(65.00401,17.9);(79.0285,3.4);(80.02652,4.9);(91.02103,18.0);(92.113,1.1);(108.0226,100.0);(109.02922,9.1)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(108.0248,60.35);(109.03513,100.0);(153.01831,14.32)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(108.02019,1.01);(109.02819,100.0);(110.03158,2.87);(153.01837,99.02);(154.02164,3.43)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(53.03943,9.3);(81.03519,10.0);(91.02013,11.3);(108.02216,33.4);(109.02933,100.0);(153.01742,3.4)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(53.03871,2.6);(108.02079,9.7);(109.03081,100.0);(153.02108,62.4)
LC-MS/MS	LC-ESI-Q	Negative	high	View Spectrum	(108.02,0.017);(109.028,1.0);(153.018,0.667)
LC-MS/MS	LC-ESI-Q	Negative	high	View Spectrum	(108.02,0.017);(109.028,1.0);(153.018,0.64)
LC-MS/MS	LC-ESI-QTOF	Negative	medium	View Spectrum	(108.025,0.604);(109.035,1.0);(153.018,0.143)
LC-MS/MS	LC-ESI-Q	Negative	medium	View Spectrum	(108.02,0.01);(109.028,1.0);(110.032,0.029);(153.018,0.99);(154.022,0.034)
LC-MS/MS	LC-ESI-QFT	Negative	medium	View Spectrum	(52.01449203,0.00062169);(52.01710129,0.00067968);(53.17916489,0.00071175);(54.61695099,0.00067585);(62.53888321,0.00060734);(65.08311462,0.00067691);(73.00029755,0.00092296);(73.00353241,0.00066666);(74.03142548,0.00068623);(75.28399658,0.00068285);(81.03314209,0.00457135);(91.01795197,0.00099412);(96.41096497,0.00059574);(108.0201874,0.01008914);(109.0281906,1.0);(110.0315781,0.02867924);(122.4607849,0.00072326);(153.0183716,0.99020077);(154.021637,0.03434337)
LC-MS/MS	LC-ESI-QFT	Negative	medium	View Spectrum	(50.547377,0.0001006);(50.549139,0.00009716);(50.615367,0.00010657);(52.737425,0.0000903);(53.314019,0.00010206);(56.378016,0.00010774);(56.43814,0.00012543);(56.499757,0.00010287);(57.548024,0.00022079);(60.061057,0.0000978);(61.552485,0.00010491);(61.811783,0.00007655);(63.359483,0.00013849);(63.551898,0.00007884);(63.731284,0.00008913);(64.033611,0.00008367);(64.050916,0.00007597);(64.080979,0.00007869);(64.600677,0.00011198);(65.038326,0.00052531);(65.820811,0.00011415);(67.599461,0.00011624);(68.395768,0.0001007);(68.501286,0.00012532);(68.932766,0.00011441);(70.277613,0.00008539);(71.35551,0.00011408);(72.758575,0.00011214);(73.66972,0.00010958);(74.079299,0.00007794);(74.210121,0.00008153);(74.607528,0.00009142);(78.492349,0.00009772);(79.464092,0.00009673);(81.033246,0.00494626);(81.602053,0.00014753);(82.627927,0.0000917);(84.072511,0.0000904);(84.287053,0.00009674);(87.560516,0.00011427);(88.55146,0.00012476);(90.93469,0.00009995);(91.017611,0.00259885);(93.186038,0.00013909);(93.380515,0.00008751);(95.730334,0.00011861);(99.75775,0.00011409);(101.155957,0.00011154);(102.085375,0.00010247);(104.401826,0.00007464);(104.623825,0.00010217);(108.020481,0.02941171);(109.021507,0.00114654);(109.028306,1.0);(110.031611,0.05685656);(113.520463,0.00011951);(117.633438,0.00011713);(123.007519,0.00059392);(123.339437,0.00011337);(129.343952,0.00011541);(132.106405,0.00010705);(135.194617,0.00011954);(136.210239,0.00010854);(148.047424,0.00010374);(152.010524,0.00476196);(152.776495,0.00009774);(153.006884,0.0005199);(153.018267,0.82863355);(154.021686,0.05966355);(155.023027,0.00014095)
LC-MS/MS	LC-ESI-QFT	Negative	high	View Spectrum	(50.291598,0.00012861);(50.775843,0.00010314);(52.525497,0.00014748);(56.300449,0.00013206);(57.084161,0.00014531);(57.273599,0.00013852);(58.545029,0.00010606);(60.060747,0.00014661);(60.662577,0.00012499);(60.708475,0.0001347);(62.564189,0.00011077);(62.919605,0.0000913);(63.105232,0.00009518);(63.263429,0.00009942);(63.646966,0.00016184);(65.038331,0.00216068);(66.052046,0.00014437);(67.338627,0.0001006);(67.460037,0.0001432);(71.181468,0.00014092);(71.689039,0.00012058);(72.655994,0.00012679);(73.36074,0.00010444);(75.362617,0.00009764);(77.637255,0.00007996);(80.025431,0.00027078);(81.0333,0.01240145);(81.601874,0.00033904);(87.495239,0.0001413);(88.309067,0.00013565);(88.53806,0.00015407);(90.478779,0.0000976);(91.017671,0.00628817);(94.701167,0.00009664);(94.995609,0.00012294);(95.896278,0.00015463);(96.470535,0.00007841);(97.66138,0.00009966);(99.674706,0.00015941);(108.020461,0.03999124);(108.715765,0.00027258);(109.006511,0.00558494);(109.021337,0.00035191);(109.028281,1.0);(109.047995,0.00353981);(109.341919,0.000422);(110.031591,0.05688744);(112.772721,0.00008575);(113.568613,0.00011535);(114.821634,0.0001172);(116.42837,0.00014789);(117.155882,0.00012114);(137.199843,0.00016274);(139.414789,0.00015323);(145.91519,0.00011626);(152.010404,0.00030156);(152.983387,0.00033952);(153.018271,0.26854646);(154.02167,0.01891891);(157.520388,0.00012261)
LC-MS/MS	LC-ESI-QFT	Negative	high	View Spectrum	(50.078676,0.00013317);(50.194086,0.00014604);(50.242398,0.00013627);(51.777808,0.00010172);(52.689122,0.00013558);(52.990203,0.00015353);(55.011596,0.00013378);(55.752016,0.00011928);(56.024514,0.00014339);(56.118928,0.00014351);(56.283003,0.00015217);(58.080914,0.00014585);(59.168491,0.00016122);(62.149941,0.00016538);(62.770961,0.00009239);(63.97729,0.00016594);(64.617428,0.00011914);(64.724777,0.00009435);(65.001942,0.00165672);(65.038339,0.00893902);(65.413947,0.00014446);(65.611766,0.00011493);(65.771912,0.00013654);(66.214583,0.00081324);(67.017608,0.00038786);(69.033219,0.00013735);(71.467916,0.00011011);(73.644414,0.00017157);(76.191995,0.0001313);(77.733127,0.00014586);(78.263545,0.00014162);(79.306119,0.00014585);(80.025391,0.00245502);(81.033269,0.0446761);(81.745956,0.00009015);(81.988248,0.00008868);(82.036625,0.001092);(82.99657,0.00012545);(86.889821,0.00012592);(88.346814,0.00014397);(90.676846,0.00009031);(91.017706,0.03420762);(91.623473,0.00015489);(92.005125,0.00012234);(92.02096,0.001122);(92.252772,0.00018821);(92.258151,0.00011917);(93.116298,0.00019332);(94.022832,0.00012335);(95.536223,0.00012099);(96.249533,0.00012528);(96.333742,0.00012597);(96.473172,0.00016883);(98.499794,0.00012144);(99.036161,0.00012618);(99.043899,0.00084328);(99.679001,0.00015452);(100.872621,0.0001316);(102.381316,0.00010218);(103.698047,0.00014062);(104.611173,0.00015759);(105.939801,0.00016672);(106.69471,0.00021099);(106.805487,0.00015477);(107.998595,0.00011963);(108.02052,0.21677318);(108.041372,0.00061457);(109.005592,0.00056751);(109.008761,0.00246418);(109.028262,1.0);(109.049426,0.00612777);(110.031638,0.05750401);(112.848744,0.00014323);(118.855934,0.00011935);(121.867938,0.00016079);(127.795969,0.00010294);(131.501077,0.00016169);(138.483959,0.0001708);(142.595235,0.00012145);(143.603462,0.00009486);(153.018434,0.02956329);(154.021736,0.00118278)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(27.0234751,0.0008231096);(43.01838972,0.0045502487);(44.99765427,0.0065937846);(51.0234751,0.0201373564);(53.03912516,0.0055565666);(55.01838972,0.0683987007);(67.01838972,0.0996495867);(68.99765427,0.0008905067);(69.03403978,0.025979382);(71.01330434,0.0249795021);(79.01838972,0.151749119);(81.03403978,0.027046737);(83.01330434,0.028091223);(85.0289544,0.0073337036);(89.02386902,0.0010653329);(93.03403978,0.0634445321);(95.01330434,0.1028862918);(97.0289544,0.0292473557);(99.04460446,0.0122963099);(101.023869,0.0643336695);(104.9976543,0.0321078806);(107.0133043,0.0541401628);(109.0289544,15.99164208);(111.008219,0.0592389688);(111.0446045,5.503126098);(113.023869,0.0396187353);(123.008219,0.0915965724);(125.023869,0.3059794794);(129.0187836,0.0313232412);(137.023869,20.01842846);(155.0344337,57.12774531)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(43.01838972,0.0469101089);(44.99765427,0.0526329445);(51.0234751,0.5845979043);(53.03912516,0.2310400384);(55.01838972,0.2397977307);(55.05477522,0.0789205495);(67.01838972,0.9633451177);(68.99765427,0.0633283146);(69.03403978,0.4415384483);(71.01330434,0.0865533673);(79.01838972,2.779337017);(81.03403978,1.352347817);(83.01330434,0.1271204076);(85.0289544,0.0553481731);(89.02386902,0.2113634337);(93.03403978,0.4381520543);(95.01330434,0.1651516128);(97.0289544,0.0620752934);(99.04460446,0.0348600058);(101.023869,0.0800648827);(104.9976543,0.5642033613);(107.0133043,0.1107174501);(109.0289544,30.09629214);(111.008219,0.197284993);(111.0446045,10.8492686);(113.023869,0.076628668);(123.008219,0.0483961461);(125.023869,1.314447614);(129.0187836,0.0814320076);(137.023869,27.71706855);(155.0344337,20.84977525)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,0.4682623532);(43.01838972,0.1534196688);(44.99765427,0.358273874);(51.0234751,27.78736124);(53.03912516,11.22542081);(55.01838972,0.918387807);(55.05477522,0.7169003913);(67.01838972,8.704617333);(68.99765427,0.026328168);(69.03403978,0.8886824428);(71.01330434,0.328119632);(79.01838972,10.06995307);(81.03403978,5.232707892);(83.01330434,2.040465838);(85.0289544,0.4218879661);(93.03403978,2.772526691);(95.01330434,5.94392485);(97.0289544,1.283406344);(99.04460446,0.8210538594);(101.023869,0.1482675783);(104.9976543,0.0882335565);(107.0133043,0.3976497619);(109.0289544,6.027490687);(111.008219,0.3812804898);(111.0446045,3.303625764);(113.023869,0.178246872);(123.008219,0.1422791046);(125.023869,0.4390856984);(129.0187836,0.2280270211);(137.023869,6.943711477);(155.0344337,1.560401753)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.0197022769);(41.00273965,0.1185582668);(44.99765427,0.2445096162);(49.00782503,0.0416351879);(51.0234751,0.0848609435);(53.00273965,0.0364891549);(53.03912516,0.0015296025);(55.01838972,0.0009194239);(56.99765427,0.0009529111);(65.00273965,0.0517177102);(67.01838972,0.1384577461);(68.99765427,0.0295357655);(71.01330434,0.0154860763);(77.00273965,0.0098595303);(79.01838972,0.0517588721);(80.99765427,0.0368631515);(83.01330434,0.0833161034);(91.01838972,0.5057843515);(92.99765427,0.0162055967);(95.01330434,0.0456080528);(97.0289544,0.018082807);(99.00821896,0.0200258031);(107.0133043,1.472827531);(108.9925689,0.0171833795);(109.0289544,39.36108957);(111.008219,0.085857975);(120.9925689,0.112259946);(123.008219,1.181675407);(127.0031336,0.1019507611);(135.008219,1.578345246);(153.0187836,54.51695124)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,0.0180457482);(25.00782503,0.0044992572);(41.00273965,0.1258323352);(44.99765427,0.0514148719);(49.00782503,0.4641931697);(51.0234751,1.131449717);(53.00273965,0.1505115981);(53.03912516,0.2621624541);(55.01838972,0.0075679656);(65.00273965,0.539158903);(67.01838972,1.396156747);(68.99765427,0.0702040796);(71.01330434,0.0096960225);(77.00273965,0.1921920293);(79.01838972,0.590882585);(80.99765427,0.3454588435);(83.01330434,0.5574555714);(91.01838972,1.793076568);(92.99765427,0.5766252335);(95.01330434,0.4917496007);(97.0289544,0.1416199764);(99.00821896,0.0776606825);(107.0133043,3.939256509);(108.9925689,0.1431842272);(109.0289544,69.27154239);(111.008219,0.1984755268);(120.9925689,0.1759846549);(123.008219,0.2044207809);(127.0031336,0.0794552501);(135.008219,1.343970195);(153.0187836,15.6460965)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(17.00273965,0.1598820403);(25.00782503,0.3084803926);(27.0234751,0.1787207824);(29.00273965,0.1735880014);(41.00273965,2.073459185);(44.99765427,1.247302007);(49.00782503,6.074736348);(51.0234751,5.770224094);(53.00273965,2.13207434);(53.03912516,1.682829001);(55.01838972,0.2500815551);(56.99765427,0.9233826524);(65.00273965,4.744651759);(67.01838972,4.625969159);(68.99765427,0.8320031718);(77.00273965,2.447278511);(79.01838972,4.751879325);(80.99765427,1.865245279);(83.01330434,1.799469133);(91.01838972,11.32364695);(92.99765427,0.2770014533);(95.01330434,0.3238953126);(104.9976543,0.0954837722);(107.0133043,9.064624119);(108.9925689,0.1730240319);(109.0289544,33.15717545);(111.008219,0.1318140793);(120.9925689,0.1769020365);(123.008219,0.3108326239);(135.008219,1.926371369);(153.0187836,0.9979720731)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(109.02841,25.31);(109.02841,25.31);(109.02841,25.31);(109.02841,25.31);(109.02841,25.31);(109.02841,25.31);(137.02332,100.0);(137.02332,100.0);(137.02332,100.0);(137.02332,100.0);(137.02332,100.0);(137.02332,100.0);(137.02332,100.0);(155.03389,22.75);(155.03389,22.75);(155.03389,22.75);(155.03389,22.75);(155.03389,22.75);(155.03389,22.75);(155.03389,22.75)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(51.02293,5.61);(67.01784,6.45);(79.01784,18.43);(81.03349,42.52);(99.04406,11.14);(109.02841,100.0);(109.02841,100.0);(109.02841,100.0);(109.02841,100.0);(109.02841,100.0);(109.02841,100.0);(127.03897,16.26);(127.03897,16.26);(137.02332,21.08);(137.02332,21.08);(137.02332,21.08);(137.02332,21.08);(137.02332,21.08);(137.02332,21.08);(137.02332,21.08);(155.03389,5.68);(155.03389,5.68);(155.03389,5.68);(155.03389,5.68);(155.03389,5.68);(155.03389,5.68);(155.03389,5.68)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,28.05);(44.99711,14.54);(49.00728,13.78);(51.02293,100.0);(53.03858,36.87);(69.03349,8.47);(77.00219,9.68);(79.01784,27.27);(81.03349,79.75);(95.01276,8.81);(95.01276,8.81);(95.01276,8.81);(95.01276,8.81);(97.02841,8.53);(109.02841,37.93);(109.02841,37.93);(109.02841,37.93);(109.02841,37.93);(109.02841,37.93);(109.02841,37.93)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(109.0295,100.0);(109.0295,100.0);(109.0295,100.0);(109.0295,100.0);(109.0295,100.0);(135.00877,22.08);(135.00877,22.08);(135.00877,22.08);(135.00877,22.08);(153.01933,19.54);(153.01933,19.54);(153.01933,19.54);(153.01933,19.54);(153.01933,19.54);(153.01933,19.54);(153.01933,19.54)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(79.01894,17.67);(81.03459,13.35);(107.01385,15.57);(107.01385,15.57);(107.01385,15.57);(107.01385,15.57);(107.01385,15.57);(109.0295,100.0);(109.0295,100.0);(109.0295,100.0);(109.0295,100.0);(109.0295,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,100.0);(49.00837,28.47);(51.02402,38.18);(55.01894,28.16);(65.00329,79.5);(67.01894,23.49);(79.01894,49.65);(107.01385,27.76);(107.01385,27.76);(107.01385,27.76);(107.01385,27.76);(107.01385,27.76);(109.0295,38.5);(109.0295,38.5);(109.0295,38.5);(109.0295,38.5);(109.0295,38.5)

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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Showing entry for 2,3-Dihydroxybenzoic acid