PhytoHub: Showing entry for Salicyluric acid

Salicyluric acid

Identification

PhytoHub ID

PHUB001581

Name

Salicyluric acid

Systematic Name

2ʹ-hydroxyhippuric acid

Synonyms

2-(2-hydroxybenzamido)acetic acid
2-Hydroxyhippuric acid
2ʹ-hydroxyhippuric acid
N-(2-Hydroxybenzoyl)-glycine
O-Hydroxyhippuric acid
Salicyloylglycine

CAS Number

487-54-7

Average Mass

195.174

Monoisotopic Mass

195.053157774

Chemical Formula

C₉H₉NO₄

IUPAC Name

2-[(2-hydroxyphenyl)formamido]acetic acid

InChI Key

ONJSZLXSECQROL-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)

SMILES

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

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 4.04e+00 g/l
LogS (ALOGPS): -1.68
LogP (ALOGPS): 0.51
Hydrogen Acceptors: 4
Hydrogen Donors: 3
Rotatable Bond Count: 3
Polar Surface Area: 86.63000000000001
Refractivity: 48.098600000000005
Polarizability: 18.374372739490095
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -1.8536860417511456
pKa (strongest acidic): 3.2728802708317217
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Metabolite

Family: (Poly)phenol metabolites
Class: Phenolic acid metabolites
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: Hippuric acids
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzoyl derivatives", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "N-acyl-alpha amino acids", "Organic oxides", "Organonitrogen compounds", "Organopnictogen compounds", "Salicylamides", "Secondary carboxylic acid amides", "Vinylogous acids"]
External Descriptor Annotations: ["N-acyl-amino acid", "N-acylglycine"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alpha-amino acid or derivatives", "Aromatic homomonocyclic compound", "Benzoyl", "Carbonyl group", "Carboxamide group", "Carboxylic acid", "Carboxylic acid derivative", "Hippuric acid", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "N-acyl-alpha amino acid or derivatives", "N-acyl-alpha-amino acid", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Phenol", "Salicylamide", "Salicylic acid or derivatives", "Secondary carboxylic acid amide", "Vinylogous acid"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.01);(71.0,0.008);(72.0,0.037);(76.0,0.023);(77.0,0.047);(78.0,0.006);(79.0,0.007);(80.0,0.001);(81.0,0.002);(82.0,0.002);(83.0,0.004);(84.0,0.014);(85.0,0.012);(86.0,0.025);(87.0,0.008);(88.0,0.008);(89.0,0.025);(90.0,0.01);(91.0,0.084);(92.0,0.013);(93.0,0.007);(94.0,0.001);(95.0,0.012);(96.0,0.002);(97.0,0.002);(98.0,0.001);(99.0,0.002);(100.0,0.016);(101.0,0.013);(102.0,0.012);(103.0,0.02);(104.0,0.008);(105.0,0.027);(106.0,0.004);(107.0,0.004);(108.0,0.001);(109.0,0.002);(110.0,0.001);(111.0,0.001);(112.0,0.001);(113.0,0.001);(114.0,0.001);(115.0,0.025);(116.0,0.019);(117.0,0.018);(118.0,0.007);(119.0,0.014);(120.0,0.008);(121.0,0.019);(122.0,0.002);(123.0,0.011);(124.0,0.002);(125.0,0.001);(126.0,0.001);(127.0,0.0);(128.0,0.001);(129.0,0.005);(130.0,0.009);(131.0,0.03);(132.0,0.014);(133.0,0.057);(134.0,0.011);(135.0,0.091);(136.0,0.013);(137.0,0.009);(138.0,0.001);(139.0,0.001);(140.0,0.0);(141.0,0.0);(142.0,0.0);(143.0,0.001);(144.0,0.002);(145.0,0.009);(146.0,0.01);(150.0,0.016);(151.0,0.088);(152.0,0.013);(153.0,0.017);(154.0,0.002);(155.0,0.001);(156.0,0.001);(157.0,0.002);(158.0,0.002);(159.0,0.017);(160.0,0.009);(161.0,0.031);(162.0,0.012);(163.0,0.014);(164.0,0.007);(165.0,0.006);(166.0,0.002);(167.0,0.001);(168.0,0.001);(169.0,0.0);(170.0,0.001);(171.0,0.001);(172.0,0.001);(173.0,0.001);(174.0,0.007);(175.0,0.07);(176.0,0.068);(177.0,0.028);(178.0,0.013);(179.0,0.046);(180.0,0.009);(181.0,0.01);(182.0,0.003);(183.0,0.002);(184.0,0.001);(185.0,0.001);(186.0,0.001);(187.0,0.001);(188.0,0.003);(189.0,0.004);(190.0,0.007);(191.0,0.015);(192.0,0.009);(193.0,1.0);(194.0,0.164);(195.0,0.054);(196.0,0.006);(197.0,0.001);(198.0,0.0);(199.0,0.0);(200.0,0.0);(201.0,0.0);(202.0,0.002);(203.0,0.003);(204.0,0.023);(205.0,0.013);(206.0,0.068);(207.0,0.026);(208.0,0.007);(209.0,0.019);(210.0,0.005);(211.0,0.003);(212.0,0.001);(213.0,0.0);(214.0,0.0);(215.0,0.0);(216.0,0.001);(217.0,0.001);(218.0,0.011);(219.0,0.004);(220.0,0.008);(221.0,0.006);(222.0,0.002);(223.0,0.004);(224.0,0.001);(225.0,0.001);(226.0,0.001);(227.0,0.0);(228.0,0.0);(229.0,0.0);(230.0,0.0);(231.0,0.001);(232.0,0.003);(233.0,0.004);(234.0,0.009);(235.0,0.021);(236.0,0.008);(237.0,0.028);(238.0,0.007);(239.0,0.003);(240.0,0.001);(241.0,0.0);(242.0,0.0);(243.0,0.0);(244.0,0.0);(245.0,0.0);(246.0,0.001);(247.0,0.002);(248.0,0.004);(249.0,0.007);(250.0,0.023);(251.0,0.02);(252.0,0.008);(253.0,0.007);(254.0,0.002);(255.0,0.001);(256.0,0.0);(257.0,0.0);(258.0,0.0);(259.0,0.0);(260.0,0.001);(261.0,0.0);(262.0,0.002);(263.0,0.002);(264.0,0.014);(265.0,0.021);(266.0,0.016);(267.0,0.046);(268.0,0.012);(269.0,0.005);(270.0,0.001);(271.0,0.0);(272.0,0.0);(273.0,0.0);(274.0,0.0);(275.0,0.0);(276.0,0.001);(277.0,0.002);(278.0,0.035);(279.0,0.011);(280.0,0.019);(281.0,0.006);(282.0,0.002);(283.0,0.001);(284.0,0.0);(285.0,0.0);(286.0,0.0);(287.0,0.0);(288.0,0.0);(289.0,0.0);(290.0,0.004);(291.0,0.002);(292.0,0.01);(293.0,0.006);(294.0,0.039);(295.0,0.011);(296.0,0.004);(297.0,0.001);(298.0,0.0);(299.0,0.0);(300.0,0.0);(301.0,0.0);(302.0,0.0);(303.0,0.0);(304.0,0.001);(305.0,0.002);(306.0,0.056);(307.0,0.018);(308.0,0.017);(309.0,0.004);(310.0,0.002);(311.0,0.0);(312.0,0.0);(313.0,0.0);(314.0,0.0);(315.0,0.0);(316.0,0.0);(317.0,0.0);(318.0,0.0);(319.0,0.0);(320.0,0.002);(321.0,0.006);(322.0,0.044);(323.0,0.014);(324.0,0.016);(325.0,0.004);(326.0,0.002);(327.0,0.0);(328.0,0.0);(329.0,0.0);(330.0,0.0);(331.0,0.0);(332.0,0.0);(333.0,0.0);(334.0,0.0);(335.0,0.0);(336.0,0.0);(337.0,0.0);(338.0,0.002);(339.0,0.001);(340.0,0.001);(341.0,0.0);(342.0,0.0);(343.0,0.0);(344.0,0.0);(345.0,0.0);(346.0,0.0);(347.0,0.0);(348.0,0.0);(349.0,0.0);(350.0,0.0);(351.0,0.0);(352.0,0.006);(353.0,0.003);(354.0,0.002);(355.0,0.001);(356.0,0.0);(357.0,0.0);(358.0,0.0);(359.0,0.0);(360.0,0.0);(361.0,0.0);(362.0,0.0);(363.0,0.0);(364.0,0.0);(365.0,0.0);(366.0,0.002);(367.0,0.001);(368.0,0.009);(369.0,0.006);(370.0,0.003);(371.0,0.001);(372.0,0.0);(373.0,0.0);(374.0,0.0);(375.0,0.0);(376.0,0.0);(377.0,0.0);(378.0,0.0);(379.0,0.0);(380.0,0.001);(381.0,0.001);(382.0,0.001);(383.0,0.0);(384.0,0.0);(385.0,0.0);(386.0,0.0);(387.0,0.0);(388.0,0.0);(389.0,0.0);(390.0,0.0);(391.0,0.0);(392.0,0.0);(393.0,0.0);(394.0,0.002);(395.0,0.005);(396.0,0.084);(397.0,0.033);(398.0,0.015);(399.0,0.004);(400.0,0.001);(401.0,0.0);(402.0,0.0);(403.0,0.0);(404.0,0.0);(405.0,0.0);(406.0,0.0);(407.0,0.0);(408.0,0.0);(409.0,0.003);(410.0,0.026);(411.0,0.039);(412.0,0.016);(413.0,0.006);(414.0,0.002);(415.0,0.0);(416.0,0.0);(417.0,0.0);(418.0,0.0);(419.0,0.0);(420.0,0.0);(421.0,0.0);(422.0,0.0);(423.0,0.0);(424.0,0.0);(434.0,0.0);(436.0,0.0);(437.0,0.0);(438.0,0.0);(439.0,0.0);(441.0,0.0);(454.0,0.0);(455.0,0.0);(456.0,0.0);(457.0,0.0);(473.0,0.0);(474.0,0.0);(475.0,0.0);(476.0,0.0);(478.0,0.0);(496.0,0.0)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.019);(71.0,0.015);(72.0,0.07);(76.0,0.087);(77.0,0.159);(78.0,0.024);(79.0,0.031);(80.0,0.004);(81.0,0.009);(82.0,0.008);(83.0,0.009);(84.0,0.011);(85.0,0.035);(86.0,0.031);(87.0,0.024);(88.0,0.019);(89.0,0.075);(90.0,0.032);(91.0,0.242);(92.0,0.067);(93.0,0.032);(94.0,0.005);(95.0,0.033);(96.0,0.008);(97.0,0.004);(98.0,0.002);(99.0,0.004);(100.0,0.016);(101.0,0.021);(102.0,0.037);(103.0,0.033);(104.0,0.02);(105.0,0.048);(106.0,0.008);(107.0,0.014);(108.0,0.002);(109.0,0.005);(110.0,0.001);(111.0,0.002);(112.0,0.001);(113.0,0.001);(114.0,0.002);(115.0,0.034);(116.0,0.031);(117.0,0.033);(118.0,0.012);(119.0,0.022);(120.0,0.028);(121.0,0.068);(122.0,0.008);(123.0,0.022);(124.0,0.003);(125.0,0.002);(126.0,0.003);(127.0,0.001);(128.0,0.001);(129.0,0.003);(130.0,0.012);(131.0,0.038);(132.0,0.027);(133.0,0.054);(134.0,0.014);(135.0,0.261);(136.0,0.037);(137.0,0.026);(138.0,0.003);(139.0,0.001);(140.0,0.0);(141.0,0.0);(142.0,0.0);(143.0,0.002);(144.0,0.001);(145.0,0.013);(146.0,0.015);(150.0,0.05);(151.0,0.135);(152.0,0.02);(153.0,0.028);(154.0,0.004);(155.0,0.007);(156.0,0.001);(157.0,0.001);(158.0,0.001);(159.0,0.039);(160.0,0.01);(161.0,0.064);(162.0,0.021);(163.0,0.024);(164.0,0.014);(165.0,0.016);(166.0,0.004);(167.0,0.002);(168.0,0.001);(169.0,0.0);(170.0,0.001);(171.0,0.001);(172.0,0.001);(173.0,0.001);(174.0,0.004);(175.0,0.11);(176.0,0.12);(177.0,0.064);(178.0,0.054);(179.0,0.072);(180.0,0.017);(181.0,0.01);(182.0,0.002);(183.0,0.001);(184.0,0.001);(185.0,0.001);(186.0,0.002);(187.0,0.002);(188.0,0.004);(189.0,0.002);(190.0,0.013);(191.0,0.023);(192.0,0.014);(193.0,0.611);(194.0,0.108);(195.0,0.054);(196.0,0.007);(197.0,0.002);(198.0,0.001);(199.0,0.0);(200.0,0.0);(202.0,0.001);(203.0,0.001);(204.0,0.013);(205.0,0.04);(206.0,1.0);(207.0,0.178);(208.0,0.054);(209.0,0.014);(210.0,0.003);(211.0,0.001);(212.0,0.0);(213.0,0.0);(216.0,0.0);(218.0,0.002);(219.0,0.004);(220.0,0.011);(221.0,0.005);(222.0,0.004);(223.0,0.002);(224.0,0.001);(225.0,0.001);(226.0,0.0);(227.0,0.0);(232.0,0.0);(233.0,0.002);(234.0,0.05);(235.0,0.011);(236.0,0.006);(237.0,0.004);(238.0,0.001);(239.0,0.0);(240.0,0.0);(247.0,0.0);(248.0,0.001);(249.0,0.007);(250.0,0.009);(251.0,0.004);(252.0,0.003);(253.0,0.001);(254.0,0.001);(255.0,0.0);(257.0,0.0);(258.0,0.0);(259.0,0.0);(260.0,0.0);(261.0,0.0);(262.0,0.0);(263.0,0.001);(264.0,0.003);(265.0,0.003);(266.0,0.004);(267.0,0.005);(268.0,0.002);(269.0,0.001);(271.0,0.0);(272.0,0.0);(273.0,0.0);(274.0,0.0);(275.0,0.0);(276.0,0.0);(277.0,0.001);(278.0,0.007);(279.0,0.003);(280.0,0.007);(281.0,0.002);(282.0,0.001);(283.0,0.001);(284.0,0.0);(285.0,0.001);(286.0,0.0);(287.0,0.0);(288.0,0.0);(289.0,0.0);(290.0,0.001);(291.0,0.0);(292.0,0.001);(293.0,0.001);(294.0,0.024);(295.0,0.007);(296.0,0.003);(297.0,0.001);(298.0,0.0);(299.0,0.0);(300.0,0.0);(301.0,0.0);(302.0,0.0);(304.0,0.0);(306.0,0.002);(307.0,0.001);(308.0,0.002);(309.0,0.001);(310.0,0.0);(314.0,0.0);(315.0,0.0);(317.0,0.0);(321.0,0.0);(322.0,0.004);(323.0,0.009);(324.0,0.404);(325.0,0.113);(326.0,0.045);(327.0,0.008);(328.0,0.002);(329.0,0.0);(330.0,0.0);(331.0,0.0);(332.0,0.0);(333.0,0.0);(334.0,0.0);(338.0,0.001);(339.0,0.011);(340.0,0.003);(341.0,0.001);(347.0,0.0);(349.0,0.0);(364.0,0.0);(365.0,0.0);(381.0,0.0);(396.0,0.0);(397.0,0.0)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.01);(71.0,0.008);(72.0,0.037);(76.0,0.023);(77.0,0.047);(78.0,0.006);(79.0,0.007);(80.0,0.001);(81.0,0.002);(82.0,0.002);(83.0,0.004);(84.0,0.014);(85.0,0.012);(86.0,0.025);(87.0,0.008);(88.0,0.008);(89.0,0.025);(90.0,0.01);(91.0,0.084);(92.0,0.013);(93.0,0.007);(94.0,0.001);(95.0,0.012);(96.0,0.002);(97.0,0.002);(98.0,0.001);(99.0,0.002);(100.0,0.016);(101.0,0.013);(102.0,0.012);(103.0,0.02);(104.0,0.008);(105.0,0.027);(106.0,0.004);(107.0,0.004);(108.0,0.001);(109.0,0.002);(110.0,0.001);(111.0,0.001);(112.0,0.001);(113.0,0.001);(114.0,0.001);(115.0,0.025);(116.0,0.019);(117.0,0.018);(118.0,0.007);(119.0,0.014);(120.0,0.008);(121.0,0.019);(122.0,0.002);(123.0,0.011);(124.0,0.002);(125.0,0.001);(126.0,0.001);(127.0,0.0);(128.0,0.001);(129.0,0.005);(130.0,0.009);(131.0,0.03);(132.0,0.014);(133.0,0.057);(134.0,0.011);(135.0,0.091);(136.0,0.013);(137.0,0.009);(138.0,0.001);(139.0,0.001);(140.0,0.0);(141.0,0.0);(142.0,0.0);(143.0,0.001);(144.0,0.002);(145.0,0.009);(146.0,0.01);(150.0,0.016);(151.0,0.088);(152.0,0.013);(153.0,0.017);(154.0,0.002);(155.0,0.001);(156.0,0.001);(157.0,0.002);(158.0,0.002);(159.0,0.017);(160.0,0.009);(161.0,0.031);(162.0,0.012);(163.0,0.014);(164.0,0.007);(165.0,0.006);(166.0,0.002);(167.0,0.001);(168.0,0.001);(169.0,0.0);(170.0,0.001);(171.0,0.001);(172.0,0.001);(173.0,0.001);(174.0,0.007);(175.0,0.07);(176.0,0.068);(177.0,0.028);(178.0,0.013);(179.0,0.046);(180.0,0.009);(181.0,0.01);(182.0,0.003);(183.0,0.002);(184.0,0.001);(185.0,0.001);(186.0,0.001);(187.0,0.001);(188.0,0.003);(189.0,0.004);(190.0,0.007);(191.0,0.015);(192.0,0.009);(193.0,1.0);(194.0,0.164);(195.0,0.054);(196.0,0.006);(197.0,0.001);(198.0,0.0);(199.0,0.0);(200.0,0.0);(201.0,0.0);(202.0,0.002);(203.0,0.003);(204.0,0.023);(205.0,0.013);(206.0,0.068);(207.0,0.026);(208.0,0.007);(209.0,0.019);(210.0,0.005);(211.0,0.003);(212.0,0.001);(213.0,0.0);(214.0,0.0);(215.0,0.0);(216.0,0.001);(217.0,0.001);(218.0,0.011);(219.0,0.004);(220.0,0.008);(221.0,0.006);(222.0,0.002);(223.0,0.004);(224.0,0.001);(225.0,0.001);(226.0,0.001);(227.0,0.0);(228.0,0.0);(229.0,0.0);(230.0,0.0);(231.0,0.001);(232.0,0.003);(233.0,0.004);(234.0,0.009);(235.0,0.021);(236.0,0.008);(237.0,0.028);(238.0,0.007);(239.0,0.003);(240.0,0.001);(241.0,0.0);(242.0,0.0);(243.0,0.0);(244.0,0.0);(245.0,0.0);(246.0,0.001);(247.0,0.002);(248.0,0.004);(249.0,0.007);(250.0,0.023);(251.0,0.02);(252.0,0.008);(253.0,0.007);(254.0,0.002);(255.0,0.001);(256.0,0.0);(257.0,0.0);(258.0,0.0);(259.0,0.0);(260.0,0.001);(261.0,0.0);(262.0,0.002);(263.0,0.002);(264.0,0.014);(265.0,0.021);(266.0,0.016);(267.0,0.046);(268.0,0.012);(269.0,0.005);(270.0,0.001);(271.0,0.0);(272.0,0.0);(273.0,0.0);(274.0,0.0);(275.0,0.0);(276.0,0.001);(277.0,0.002);(278.0,0.035);(279.0,0.011);(280.0,0.019);(281.0,0.006);(282.0,0.002);(283.0,0.001);(284.0,0.0);(285.0,0.0);(286.0,0.0);(287.0,0.0);(288.0,0.0);(289.0,0.0);(290.0,0.004);(291.0,0.002);(292.0,0.01);(293.0,0.006);(294.0,0.039);(295.0,0.011);(296.0,0.004);(297.0,0.001);(298.0,0.0);(299.0,0.0);(300.0,0.0);(301.0,0.0);(302.0,0.0);(303.0,0.0);(304.0,0.001);(305.0,0.002);(306.0,0.056);(307.0,0.018);(308.0,0.017);(309.0,0.004);(310.0,0.002);(311.0,0.0);(312.0,0.0);(313.0,0.0);(314.0,0.0);(315.0,0.0);(316.0,0.0);(317.0,0.0);(318.0,0.0);(319.0,0.0);(320.0,0.002);(321.0,0.006);(322.0,0.044);(323.0,0.014);(324.0,0.016);(325.0,0.004);(326.0,0.002);(327.0,0.0);(328.0,0.0);(329.0,0.0);(330.0,0.0);(331.0,0.0);(332.0,0.0);(333.0,0.0);(334.0,0.0);(335.0,0.0);(336.0,0.0);(337.0,0.0);(338.0,0.002);(339.0,0.001);(340.0,0.001);(341.0,0.0);(342.0,0.0);(343.0,0.0);(344.0,0.0);(345.0,0.0);(346.0,0.0);(347.0,0.0);(348.0,0.0);(349.0,0.0);(350.0,0.0);(351.0,0.0);(352.0,0.006);(353.0,0.003);(354.0,0.002);(355.0,0.001);(356.0,0.0);(357.0,0.0);(358.0,0.0);(359.0,0.0);(360.0,0.0);(361.0,0.0);(362.0,0.0);(363.0,0.0);(364.0,0.0);(365.0,0.0);(366.0,0.002);(367.0,0.001);(368.0,0.009);(369.0,0.006);(370.0,0.003);(371.0,0.001);(372.0,0.0);(373.0,0.0);(374.0,0.0);(375.0,0.0);(376.0,0.0);(377.0,0.0);(378.0,0.0);(379.0,0.0);(380.0,0.001);(381.0,0.001);(382.0,0.001);(383.0,0.0);(384.0,0.0);(385.0,0.0);(386.0,0.0);(387.0,0.0);(388.0,0.0);(389.0,0.0);(390.0,0.0);(391.0,0.0);(392.0,0.0);(393.0,0.0);(394.0,0.002);(395.0,0.005);(396.0,0.084);(397.0,0.033);(398.0,0.015);(399.0,0.004);(400.0,0.001);(401.0,0.0);(402.0,0.0);(403.0,0.0);(404.0,0.0);(405.0,0.0);(406.0,0.0);(407.0,0.0);(408.0,0.0);(409.0,0.003);(410.0,0.026);(411.0,0.039);(412.0,0.016);(413.0,0.006);(414.0,0.002);(415.0,0.0);(416.0,0.0);(417.0,0.0);(418.0,0.0);(419.0,0.0);(420.0,0.0);(421.0,0.0);(422.0,0.0);(423.0,0.0);(424.0,0.0);(434.0,0.0);(436.0,0.0);(437.0,0.0);(438.0,0.0);(439.0,0.0);(441.0,0.0);(454.0,0.0);(455.0,0.0);(456.0,0.0);(457.0,0.0);(473.0,0.0);(474.0,0.0);(475.0,0.0);(476.0,0.0);(478.0,0.0);(496.0,0.0)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.019);(71.0,0.015);(72.0,0.07);(76.0,0.087);(77.0,0.159);(78.0,0.024);(79.0,0.031);(80.0,0.004);(81.0,0.009);(82.0,0.008);(83.0,0.009);(84.0,0.011);(85.0,0.035);(86.0,0.031);(87.0,0.024);(88.0,0.019);(89.0,0.075);(90.0,0.032);(91.0,0.242);(92.0,0.067);(93.0,0.032);(94.0,0.005);(95.0,0.033);(96.0,0.008);(97.0,0.004);(98.0,0.002);(99.0,0.004);(100.0,0.016);(101.0,0.021);(102.0,0.037);(103.0,0.033);(104.0,0.02);(105.0,0.048);(106.0,0.008);(107.0,0.014);(108.0,0.002);(109.0,0.005);(110.0,0.001);(111.0,0.002);(112.0,0.001);(113.0,0.001);(114.0,0.002);(115.0,0.034);(116.0,0.031);(117.0,0.033);(118.0,0.012);(119.0,0.022);(120.0,0.028);(121.0,0.068);(122.0,0.008);(123.0,0.022);(124.0,0.003);(125.0,0.002);(126.0,0.003);(127.0,0.001);(128.0,0.001);(129.0,0.003);(130.0,0.012);(131.0,0.038);(132.0,0.027);(133.0,0.054);(134.0,0.014);(135.0,0.261);(136.0,0.037);(137.0,0.026);(138.0,0.003);(139.0,0.001);(140.0,0.0);(141.0,0.0);(142.0,0.0);(143.0,0.002);(144.0,0.001);(145.0,0.013);(146.0,0.015);(150.0,0.05);(151.0,0.135);(152.0,0.02);(153.0,0.028);(154.0,0.004);(155.0,0.007);(156.0,0.001);(157.0,0.001);(158.0,0.001);(159.0,0.039);(160.0,0.01);(161.0,0.064);(162.0,0.021);(163.0,0.024);(164.0,0.014);(165.0,0.016);(166.0,0.004);(167.0,0.002);(168.0,0.001);(169.0,0.0);(170.0,0.001);(171.0,0.001);(172.0,0.001);(173.0,0.001);(174.0,0.004);(175.0,0.11);(176.0,0.12);(177.0,0.064);(178.0,0.054);(179.0,0.072);(180.0,0.017);(181.0,0.01);(182.0,0.002);(183.0,0.001);(184.0,0.001);(185.0,0.001);(186.0,0.002);(187.0,0.002);(188.0,0.004);(189.0,0.002);(190.0,0.013);(191.0,0.023);(192.0,0.014);(193.0,0.611);(194.0,0.108);(195.0,0.054);(196.0,0.007);(197.0,0.002);(198.0,0.001);(199.0,0.0);(200.0,0.0);(202.0,0.001);(203.0,0.001);(204.0,0.013);(205.0,0.04);(206.0,1.0);(207.0,0.178);(208.0,0.054);(209.0,0.014);(210.0,0.003);(211.0,0.001);(212.0,0.0);(213.0,0.0);(216.0,0.0);(218.0,0.002);(219.0,0.004);(220.0,0.011);(221.0,0.005);(222.0,0.004);(223.0,0.002);(224.0,0.001);(225.0,0.001);(226.0,0.0);(227.0,0.0);(232.0,0.0);(233.0,0.002);(234.0,0.05);(235.0,0.011);(236.0,0.006);(237.0,0.004);(238.0,0.001);(239.0,0.0);(240.0,0.0);(247.0,0.0);(248.0,0.001);(249.0,0.007);(250.0,0.009);(251.0,0.004);(252.0,0.003);(253.0,0.001);(254.0,0.001);(255.0,0.0);(257.0,0.0);(258.0,0.0);(259.0,0.0);(260.0,0.0);(261.0,0.0);(262.0,0.0);(263.0,0.001);(264.0,0.003);(265.0,0.003);(266.0,0.004);(267.0,0.005);(268.0,0.002);(269.0,0.001);(271.0,0.0);(272.0,0.0);(273.0,0.0);(274.0,0.0);(275.0,0.0);(276.0,0.0);(277.0,0.001);(278.0,0.007);(279.0,0.003);(280.0,0.007);(281.0,0.002);(282.0,0.001);(283.0,0.001);(284.0,0.0);(285.0,0.001);(286.0,0.0);(287.0,0.0);(288.0,0.0);(289.0,0.0);(290.0,0.001);(291.0,0.0);(292.0,0.001);(293.0,0.001);(294.0,0.024);(295.0,0.007);(296.0,0.003);(297.0,0.001);(298.0,0.0);(299.0,0.0);(300.0,0.0);(301.0,0.0);(302.0,0.0);(304.0,0.0);(306.0,0.002);(307.0,0.001);(308.0,0.002);(309.0,0.001);(310.0,0.0);(314.0,0.0);(315.0,0.0);(317.0,0.0);(321.0,0.0);(322.0,0.004);(323.0,0.009);(324.0,0.404);(325.0,0.113);(326.0,0.045);(327.0,0.008);(328.0,0.002);(329.0,0.0);(330.0,0.0);(331.0,0.0);(332.0,0.0);(333.0,0.0);(334.0,0.0);(338.0,0.001);(339.0,0.011);(340.0,0.003);(341.0,0.001);(347.0,0.0);(349.0,0.0);(364.0,0.0);(365.0,0.0);(381.0,0.0);(396.0,0.0);(397.0,0.0)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,1.201201);(86.0,2.902903);(87.0,0.900901);(88.0,0.900901);(89.0,2.802803);(90.0,1.101101);(91.0,10.610611);(92.0,1.601602);(93.0,0.900901);(94.0,0.1001);(95.0,1.601602);(96.0,0.2002);(97.0,0.2002);(98.0,0.1001);(99.0,0.2002);(100.0,2.102102);(101.0,1.601602);(102.0,1.301301);(103.0,2.502503);(104.0,0.900901);(105.0,3.503504);(106.0,0.4004);(107.0,0.500501);(108.0,0.1001);(109.0,0.2002);(110.0,0.1001);(111.0,0.1001);(113.0,0.1001);(114.0,0.1001);(115.0,3.003003);(116.0,2.302302);(117.0,2.202202);(118.0,0.800801);(119.0,1.701702);(120.0,0.900901);(121.0,2.402402);(122.0,0.2002);(123.0,1.301301);(124.0,0.1001);(125.0,0.1001);(128.0,0.1001);(129.0,0.500501);(130.0,1.001001);(131.0,3.703704);(132.0,1.701702);(133.0,6.906907);(134.0,1.201201);(135.0,11.411411);(136.0,1.501502);(137.0,1.001001);(138.0,0.1001);(143.0,0.1001);(144.0,0.1001);(145.0,1.001001);(146.0,1.101101);(147.0,12.012012);(148.0,2.902903);(149.0,6.306306);(150.0,1.701702);(151.0,10.910911);(152.0,1.501502);(153.0,2.102102);(154.0,0.2002);(155.0,0.1001);(157.0,0.2002);(158.0,0.2002);(159.0,2.202202);(160.0,1.001001);(161.0,4.004004);(162.0,1.301301);(163.0,1.601602);(164.0,0.700701);(165.0,0.700701);(166.0,0.1001);(167.0,0.1001);(172.0,0.1001);(173.0,0.1001);(174.0,0.700701);(175.0,8.808809);(176.0,7.507508);(177.0,3.003003);(178.0,1.401401);(179.0,5.205205);(180.0,0.900901);(181.0,1.101101);(182.0,0.2002);(183.0,0.1001);(186.0,0.1001);(187.0,0.1001);(188.0,0.3003);(189.0,0.4004);(190.0,0.700701);(191.0,1.401401);(192.0,0.800801);(193.0,100.0);(194.0,16.016016);(195.0,5.305305);(196.0,0.600601);(197.0,0.1001);(202.0,0.1001);(203.0,0.3003);(204.0,2.602603);(205.0,1.301301);(206.0,7.207207);(207.0,2.702703);(208.0,0.700701);(209.0,2.202202);(210.0,0.4004);(211.0,0.2002);(218.0,1.201201);(219.0,0.4004);(220.0,0.800801);(221.0,0.600601);(222.0,0.2002);(223.0,0.4004);(224.0,0.1001);(225.0,0.1001);(232.0,0.3003);(233.0,0.4004);(234.0,0.900901);(235.0,2.402402);(236.0,0.800801);(237.0,3.003003);(238.0,0.700701);(239.0,0.3003);(247.0,0.1001);(248.0,0.4004);(249.0,0.600601);(250.0,2.402402);(251.0,2.102102);(252.0,0.800801);(253.0,0.700701);(254.0,0.1001);(262.0,0.1001);(263.0,0.1001);(264.0,1.301301);(265.0,2.102102);(266.0,1.601602);(267.0,4.804805);(268.0,1.201201);(269.0,0.4004);(276.0,0.1001);(277.0,0.2002);(278.0,3.603604);(279.0,1.001001);(280.0,2.002002);(281.0,0.600601);(282.0,0.2002);(290.0,0.3003);(291.0,0.1001);(292.0,1.001001);(293.0,0.600601);(294.0,4.104104);(295.0,1.101101);(296.0,0.4004);(305.0,0.1001);(306.0,5.505506);(307.0,1.701702);(308.0,1.701702);(309.0,0.4004);(310.0,0.1001);(320.0,0.2002);(321.0,0.600601);(322.0,4.404404);(323.0,1.401401);(324.0,1.101101);(325.0,0.3003);(326.0,0.1001);(338.0,0.1001);(339.0,0.1001);(352.0,0.600601);(353.0,0.3003);(354.0,0.1001);(366.0,0.1001);(367.0,0.1001);(368.0,1.101101);(369.0,0.700701);(370.0,0.3003);(371.0,0.1001);(380.0,0.1001);(381.0,0.1001);(394.0,0.2002);(395.0,0.800801);(396.0,8.508509);(397.0,4.004004);(398.0,1.701702);(399.0,0.4004);(400.0,0.1001);(409.0,0.2002);(410.0,2.402402);(411.0,3.803804);(412.0,1.701702);(413.0,0.600601);(414.0,0.1001)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,3.303303);(86.0,3.103103);(87.0,2.602603);(88.0,2.002002);(89.0,7.107107);(90.0,3.303303);(91.0,26.426426);(92.0,7.007007);(93.0,3.403403);(94.0,0.4004);(95.0,3.603604);(96.0,0.700701);(97.0,0.4004);(98.0,0.2002);(99.0,0.4004);(100.0,1.701702);(101.0,2.102102);(102.0,4.004004);(103.0,3.403403);(104.0,2.102102);(105.0,5.105105);(106.0,0.800801);(107.0,1.501502);(108.0,0.2002);(109.0,0.600601);(110.0,0.1001);(111.0,0.2002);(113.0,0.1001);(114.0,0.1001);(115.0,3.603604);(116.0,3.203203);(117.0,3.103103);(118.0,1.201201);(119.0,2.302302);(120.0,2.802803);(121.0,7.207207);(122.0,0.800801);(123.0,2.302302);(124.0,0.3003);(125.0,0.2002);(126.0,0.3003);(127.0,0.1001);(128.0,0.1001);(129.0,0.3003);(130.0,1.201201);(131.0,4.004004);(132.0,2.702703);(133.0,5.605606);(134.0,1.401401);(135.0,27.527528);(136.0,3.803804);(137.0,2.602603);(138.0,0.3003);(139.0,0.1001);(143.0,0.1001);(144.0,0.1001);(145.0,1.101101);(146.0,1.401401);(147.0,8.408408);(148.0,3.003003);(149.0,9.70971);(150.0,5.405405);(151.0,14.514515);(152.0,2.102102);(153.0,2.902903);(154.0,0.4004);(155.0,0.800801);(158.0,0.1001);(159.0,4.104104);(160.0,1.001001);(161.0,6.806807);(162.0,2.202202);(163.0,2.402402);(164.0,1.401401);(165.0,1.701702);(166.0,0.3003);(167.0,0.1001);(172.0,0.1001);(173.0,0.1001);(174.0,0.3003);(175.0,11.411411);(176.0,11.911912);(177.0,6.006006);(178.0,5.505506);(179.0,7.307307);(180.0,1.301301);(181.0,1.001001);(182.0,0.1001);(183.0,0.1001);(186.0,0.1001);(187.0,0.1001);(188.0,0.4004);(189.0,0.2002);(190.0,1.201201);(191.0,2.102102);(192.0,1.301301);(193.0,62.662663);(194.0,10.610611);(195.0,5.405405);(196.0,0.700701);(197.0,0.1001);(204.0,1.201201);(205.0,3.403403);(206.0,100.0);(207.0,17.517518);(208.0,5.405405);(209.0,1.401401);(210.0,0.2002);(211.0,0.1001);(218.0,0.2002);(219.0,0.4004);(220.0,1.201201);(221.0,0.500501);(222.0,0.4004);(223.0,0.1001);(233.0,0.2002);(234.0,5.805806);(235.0,1.201201);(236.0,0.600601);(237.0,0.500501);(238.0,0.1001);(248.0,0.1001);(249.0,0.800801);(250.0,0.900901);(251.0,0.4004);(252.0,0.2002);(253.0,0.1001);(264.0,0.3003);(265.0,0.3003);(266.0,0.4004);(267.0,0.600601);(268.0,0.1001);(278.0,0.700701);(279.0,0.3003);(280.0,0.700701);(281.0,0.2002);(282.0,0.1001);(294.0,2.502503);(295.0,0.800801);(296.0,0.3003);(306.0,0.2002);(307.0,0.1001);(308.0,0.2002);(322.0,0.4004);(323.0,1.401401);(324.0,45.645646);(325.0,13.113113);(326.0,5.205205);(327.0,1.001001);(328.0,0.2002);(338.0,0.1001);(339.0,1.301301);(340.0,0.4004);(341.0,0.1001)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(30.03382302,0.9185326928);(39.02292522,1.080297475);(41.00219012,0.9056612537);(43.98927962,1.752610231);(44.99710422,5.172723064);(46.00492882,0.9872225106);(49.00727602,0.8887916666);(58.00492882,1.737460322);(59.01275342,3.494546993);(74.02365122,1.097731092);(94.04131312,1.904569807);(95.04913772,1.52467954);(96.05696232,0.8813831894);(120.020578,4.853992285);(121.0284026,27.04895878);(122.0317936,2.160057794);(122.0362272,9.690687139);(123.0440518,10.87030654);(124.0518764,1.40402403);(125.059701,1.328908278);(149.047125,0.9463125851);(150.0549496,3.258862388);(151.0627742,1.026597055);(165.0420391,0.9056090625);(166.0498637,0.9154754053);(167.0576883,1.04713311);(177.0420391,3.21550767);(178.0498637,3.631223135);(180.0291286,1.198515161);(194.0447778,1.419807022);(195.0526024,2.731812723)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(53.03857442,1.270692245);(71.03115062,0.7974040416);(72.03897522,0.6877180875);(73.04679982,9.475116898);(74.04796012,0.810750092);(75.02606472,2.385308391);(89.04171392,2.743455306);(90.04953852,1.132354164);(91.05736312,0.9957536541);(117.036628,1.432830486);(121.0284026,0.7616568659);(130.0444526,0.6562111394);(131.0522772,1.028321603);(151.0573631,0.9657927189);(179.0522772,1.553739096);(192.0601018,0.7268783663);(193.0679264,14.25496523);(194.0701599,2.35596871);(194.075751,0.6761358257);(195.0673021,0.7047998708);(208.0788242,2.467426026);(222.0944734,9.316959565);(223.0966807,1.682587006);(223.102298,0.722665552);(250.0893875,1.189598177);(266.0843016,1.996057294);(267.0921262,1.407566092);(268.0999508,1.155507488);(322.1289113,0.7354222152);(324.1081762,4.277876517);(325.1100461,1.139882878)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(39.02292522,1.003441591);(43.98927962,1.034521336);(44.99710422,4.720086684);(46.00492882,0.867351504);(58.00492882,1.042682697);(59.01275342,1.813458385);(74.02365122,1.215507746);(94.04131312,0.7295893352);(120.020578,2.987667341);(121.0284026,38.33954935);(122.0317936,3.06169428);(122.0362272,4.059324119);(123.0440518,1.305523123);(148.0393004,0.6664127774);(149.047125,0.6476531432);(150.0549496,9.993783164);(151.0581045,0.9511861675);(151.0627742,1.007729677);(177.0420391,1.517125118);(178.0498637,1.495138951);(195.0526024,1.667045367)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.750975352);(57.01550142,1.009530687);(59.03115062,0.9264740589);(71.03115062,1.050114207);(73.01041552,0.8814416697);(73.04679982,8.520515553);(74.04796012,0.7290684477);(74.05462442,0.8504534694);(75.02606472,2.551839454);(75.06244902,0.8222676895);(89.04171392,3.434655288);(90.04953852,1.516197521);(91.05736312,1.311324002);(115.0209788,0.7505941637);(117.036628,2.633304417);(120.020578,0.9349595765);(121.0284026,18.20063388);(122.0317936,1.453454138);(122.0362272,2.764951333);(131.0522772,1.080313911);(146.063175,0.8061150844);(150.0549496,13.71777344);(151.0581045,1.305627322);(151.0627742,0.7333635995);(178.0498637,3.200863578);(195.0526024,0.9625057948);(196.060427,0.9480523335);(249.0815629,0.7704039105);(250.0893875,0.9967148976);(252.0686524,2.000927367);(267.0921262,0.7905419026)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,0.9871521172);(27.02292522,1.587001831);(39.02292522,0.9972026721);(44.99710422,3.081183235);(49.00727602,1.722787558);(51.02292522,1.716094211);(53.03857442,3.394326156);(59.01275342,1.785509904);(73.04679982,6.03128708);(74.02365122,1.516837457);(77.00219012,0.9896411892);(91.01783932,0.9277820868);(113.0417139,0.9145039787);(115.0573631,0.9776975072);(121.0284026,3.258467572);(137.0417139,1.354915773);(139.0573631,1.058208743);(141.0730123,1.962657661);(150.0549496,1.28451261);(151.0573631,1.454706434);(177.036628,1.349070305);(179.0522772,1.604041653);(193.0679264,5.509571018);(194.0447778,1.842180249);(194.0701599,0.9105863611);(194.075751,1.029321443);(222.0944734,2.269737675);(223.102298,0.9136950903);(249.0815629,1.20671659);(250.0893875,2.146835907);(252.0686524,2.363516437)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.98927962,0.8253866913);(44.99710422,5.033502318);(57.01550142,1.69086959);(58.00492882,0.9795617296);(59.01275342,2.660406936);(59.03115062,0.7703017578);(71.03115062,2.989818506);(72.03897522,0.7117836536);(73.04679982,19.62732991);(74.04796012,1.67943675);(75.04406895,0.7027063256);(75.06244902,1.341526072);(120.020578,1.389193266);(121.0284026,25.26442588);(122.0317936,2.01754975);(122.0362272,1.891434667);(195.0526024,0.9919379157);(208.0788242,1.494582549);(221.0866488,0.8337277427);(222.0944734,2.118925024);(223.102298,0.9466069658);(249.0815629,1.403023528);(250.0893875,1.880257377);(252.0686524,1.333463134)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.03115062,1.364059112);(71.03115062,0.8916954296);(73.01041552,0.8224036164);(73.04679982,10.24206465);(74.04796012,0.8763749248);(74.05462442,0.7171325995);(75.02606472,2.489596981);(89.04171392,3.309905243);(90.04953852,1.330429054);(91.05736312,1.155813421);(117.036628,1.738546809);(120.020578,0.8846652152);(121.0284026,15.93736313);(122.0317936,1.272715365);(122.0362272,1.228362132);(130.0444526,0.8590222276);(131.0522772,1.467094743);(208.0788242,1.473570215);(222.0944734,15.34459299);(223.0966807,2.771141443);(223.102298,0.785957671);(224.0940838,0.7982624326);(250.0893875,3.004294439);(266.0843016,1.578341362);(267.0921262,1.920813819);(268.0999508,1.23105976);(322.1289113,0.8452362802);(324.1081762,3.15816473);(325.1100461,0.8415245011)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9733689105);(43.98927962,0.791188769);(44.99710422,6.669901901);(49.00727602,1.125186535);(51.02292522,1.024907746);(53.03857442,3.256129892);(58.00492882,0.9389759336);(59.01275342,3.938169621);(73.04679982,9.993665072);(74.04796012,0.8551203077);(121.0284026,2.912525161);(137.0417139,0.792508865);(141.0730123,1.542141575);(151.0573631,1.341430913);(165.0730123,0.7631405063);(166.0808369,0.7281539029);(177.036628,1.474469289);(179.0522772,1.583173695);(193.0679264,4.366723573);(194.0701599,0.7217039067);(194.075751,0.9186410758);(222.0944734,1.140187108);(266.0843016,2.388243733);(267.0921262,1.435112458);(268.0999508,1.201222528);(280.118348,2.052692626);(294.1339972,2.557997303);(295.1418218,0.8063122193);(322.1289113,1.080979549);(324.1081762,3.273723542);(325.1100461,0.8723162995)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.03857442,0.6264617682);(44.99710422,0.7284026184);(55.05422362,0.986730574);(57.01550142,0.8656474667);(57.06987282,1.81294992);(59.03115062,2.421359854);(73.01041552,1.533875191);(75.02606472,6.314874794);(77.04171392,1.821818112);(103.0209788,1.679377327);(115.0209788,0.9668427618);(115.0937474,1.024909622);(121.0284026,12.47698991);(122.0317936,0.9963791774);(122.0362272,2.262757389);(123.0440518,1.528047153);(131.0886615,1.379216852);(150.0549496,9.684470426);(151.0581045,0.9217464655);(151.0627742,0.9579320113);(152.0705988,1.288237127);(178.0498637,3.738871783);(194.0447778,1.902494514);(195.0526024,0.9771589024);(196.060427,2.112915568);(238.0530032,0.78217549);(251.0608278,1.268973069);(252.0686524,2.980087437);(253.076477,1.236861397);(254.0843016,0.7933166938);(294.1156,1.652758755)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,0.8232516563);(27.02292522,1.077692195);(39.02292522,1.045181817);(44.99710422,3.511240324);(47.01275342,1.954464489);(49.00727602,1.162084749);(51.02292522,1.167370057);(53.03857442,1.71452271);(55.05422362,1.038468463);(57.06987282,1.57974868);(59.01275342,1.66116471);(59.03115062,1.036739168);(74.02365122,1.266884948);(121.0284026,3.127721641);(150.0549496,1.022317571);(151.0573631,0.8398164799);(177.036628,2.767921694);(179.0522772,6.467931392);(180.0544211,0.9946358269);(194.0447778,2.865889055);(196.060427,2.203180734);(208.0788242,2.530697476);(234.0580891,1.038562572);(235.114874,2.356652981);(238.0530032,1.023067845);(252.0686524,2.825154183);(253.076477,0.7856237713);(254.0843016,1.748002342);(264.141421,0.8658850164);(292.1363351,0.7310667087);(294.1156,2.045134798)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(39.02292522,0.6165936178);(41.03857442,0.7161322707);(44.99710422,4.044520183);(47.01275342,0.9971256993);(55.05422362,1.049076857);(56.06204822,0.6786443587);(57.01550142,1.594461994);(57.06987282,3.266292485);(58.00492882,0.9132238911);(59.01275342,4.822188289);(59.03115062,3.26983262);(59.08552202,0.5314275535);(115.0937474,2.202780334);(120.020578,2.260062756);(121.0284026,30.89287823);(122.0317936,2.467022961);(122.0362272,3.237003948);(123.0440518,2.585063433);(132.0475258,0.713110811);(150.0549496,0.777021965);(194.0447778,1.967786324);(196.060427,1.185783279);(206.063175,0.93007188);(208.0788242,2.406536028);(234.0580891,0.6084330604);(252.0686524,2.113350603);(253.076477,0.5169881606);(254.0843016,0.5148983434);(264.141421,0.8687368411);(292.1363351,1.099166602);(294.1156,0.5747033288)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(39.02292522,0.8061928317);(53.03857442,1.096623769);(55.05422362,0.8353233336);(57.06987282,1.689978183);(59.03115062,0.8074461586);(73.01041552,1.202039546);(75.02606472,3.759575711);(103.0209788,0.8418349511);(115.0937474,2.139105694);(131.0886615,0.8704999332);(179.0522772,1.578832718);(208.0788242,1.467424968);(235.114874,6.827806513);(236.1173143,1.36389146);(252.0686524,2.931949292);(264.141421,4.82214414);(265.1438246,1.037126924);(292.1363351,2.119829708);(308.0768778,1.82286743);(308.1312492,1.880041685);(310.092527,6.373683956);(310.1468984,1.290119297);(311.0943265,1.625072801);(312.1081762,2.099223705);(352.1394746,0.8610077804);(366.1551238,2.866079813);(367.1571726,0.8625233953);(367.1629484,0.8500340561);(368.170773,1.340898914);(408.2020714,3.020188767);(409.2042624,1.013043033)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,0.8142715837);(57.06987282,1.54371544);(59.03115062,1.014791895);(73.01041552,0.9963225137);(75.02606472,4.439718117);(77.04171392,1.022207945);(103.0209788,0.8754571685);(115.0209788,1.289464885);(115.0937474,2.31953272);(117.036628,0.8309456571);(120.020578,0.8390640438);(121.0284026,16.22610226);(122.0317936,1.295773303);(122.0362272,1.530902488);(123.0440518,1.584979492);(131.0886615,0.9922953683);(208.0788242,1.2623895);(252.0686524,3.480206746);(264.141421,7.038361023);(265.1438246,1.513781733);(292.1363351,2.47635248);(308.0768778,1.65003933);(308.1312492,1.40821862);(310.092527,5.600282522);(310.1468984,1.235924953);(311.0943265,1.427881719);(312.1081762,0.9650649354);(366.1551238,2.817685504);(367.1571726,0.847959522);(408.2020714,2.479636823);(409.2042624,0.8317290742)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.005309152);(44.99710422,4.037777313);(49.00727602,1.181455398);(51.02292522,1.070802434);(53.03857442,1.691305707);(55.05422362,1.24358257);(57.06987282,1.87449444);(58.00492882,0.7297174717);(59.01275342,4.301599412);(115.0937474,2.497461136);(121.0284026,2.504447974);(157.1043107,0.6636956762);(177.036628,3.056047888);(179.0522772,6.214746881);(180.0544211,0.9557012171);(183.1199599,0.7903717354);(188.1101226,0.7365086748);(235.114874,2.23248822);(252.0686524,2.580605266);(308.0768778,1.035103201);(308.1312492,2.486973788);(310.092527,4.685322182);(310.1468984,1.31115627);(311.0943265,1.194597927);(312.1081762,1.8988098);(322.1652956,2.157112656);(366.1551238,2.456806846);(367.1571726,0.7393560267);(368.170773,1.301347692);(408.2020714,3.285028995);(409.2042624,1.101876734)
LC-MS/MS	Quattro_QQQ	Positive	low	View Spectrum	(120.979,100.0);(195.947,19.216)
LC-MS/MS	Quattro_QQQ	Positive	med	View Spectrum	(65.157,9.005);(93.036,26.303);(120.94,100.0)
LC-MS/MS	Quattro_QQQ	Positive	high	View Spectrum	(65.149,100.0);(93.013,55.108);(120.893,51.075)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(59.0,0.002002002);(60.1,0.001001001);(93.3,0.001001001);(100.0,0.001001001);(119.6,0.001001001);(136.8,0.001001001);(140.7,0.001001001);(150.0,0.0520520521);(194.3,1.0)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(59.0,0.003003003);(59.4,0.001001001);(74.1,0.006006006);(88.3,0.001001001);(93.2,0.2812812813);(100.1,0.025025025);(103.9,0.001001001);(107.1,0.001001001);(119.8,0.001001001);(121.0,0.006006006);(123.2,0.002002002);(132.0,0.002002002);(136.2,0.004004004);(137.3,0.014014014);(148.2,0.007007007);(149.3,0.003003003);(150.2,1.0);(163.1,0.001001001);(166.3,0.001001001);(194.3,0.1861861862)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(58.6,0.002002002);(65.4,0.001001001);(74.0,0.014014014);(92.3,0.003003003);(93.1,1.0);(99.6,0.001001001);(102.1,0.001001001);(107.2,0.002002002);(118.6,0.001001001);(120.8,0.027027027);(122.4,0.002002002);(132.0,0.001001001);(135.8,0.003003003);(136.8,0.003003003);(148.0,0.008008008);(150.2,0.1461461461);(180.0,0.001001001);(194.3,0.001001001)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(42.2,0.001001001);(59.1,0.002002002);(65.1,0.02002002);(74.1,0.015015015);(93.1,1.0);(106.1,0.001001001);(106.9,0.002002002);(118.1,0.003003003);(121.3,0.012012012);(147.6,0.001001001);(150.4,0.006006006)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(39.1,0.002002002);(59.2,0.002002002);(65.3,0.0820820821);(67.3,0.004004004);(74.0,0.014014014);(75.0,0.014014014);(92.4,0.009009009);(93.2,1.0);(118.1,0.005005005);(121.1,0.001001001)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(59.0,0.208438);(60.1,0.058363);(93.3,0.075038);(100.0,0.1334);(119.6,0.075038);(136.8,0.091713);(140.7,0.10005);(150.0,5.219276);(194.3,100.0)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(59.0,0.308091);(59.4,0.081077);(74.1,0.567537);(88.3,0.048646);(93.2,28.117399);(100.1,2.497162);(103.9,0.145938);(107.1,0.129723);(119.8,0.097292);(121.0,0.551322);(123.2,0.194584);(132.0,0.24323);(136.2,0.356737);(137.3,1.394519);(148.2,0.664829);(149.3,0.324307);(150.2,100.0);(163.1,0.097292);(166.3,0.064861);(194.3,18.61521)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(58.6,0.211761);(65.4,0.097736);(74.0,1.417169);(92.3,0.293207);(93.1,100.0);(99.6,0.081446);(102.1,0.130314);(107.2,0.22805);(118.6,0.097736);(120.8,2.687734);(122.4,0.179182);(132.0,0.081446);(135.8,0.260629);(136.8,0.260629);(148.0,0.765597);(150.2,14.6115);(180.0,0.097736);(194.3,0.130314)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(42.2,0.116099);(59.1,0.154799);(65.1,2.012384);(74.1,1.528638);(93.1,100.0);(106.1,0.096749);(106.9,0.193498);(118.1,0.309598);(121.3,1.21904);(147.6,0.05805);(150.4,0.580495)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(39.1,0.229973);(59.2,0.191644);(65.3,8.240705);(67.3,0.383289);(74.0,1.418168);(75.0,1.418168);(92.4,0.881564);(93.2,100.0);(118.1,0.459946);(121.1,0.076658)
LC-MS/MS	LC-ESI-IT	negative	Not Available	View Spectrum	(93.2,0.3);(100.1,1.9);(132.2,0.1);(136.6,0.9);(137.1,2.5);(150.1,100.0);(151.1,3.1);(176.1,1.0);(194.1,0.2)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(74.02468,1.5);(93.0353,19.9);(100.00445,1.4);(150.05732,100.0);(194.04738,20.3)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.99887,1.1);(65.03992,17.5);(74.0255,3.5);(75.02393,1.8);(93.03533,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(65.03978,1.1);(74.02526,2.0);(93.03534,100.0);(121.03116,2.0);(150.0576,18.8)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(65.04069,9.02);(74.02664,1.98);(93.0352,100.0);(121.0328,1.06);(150.0582,1.41)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00476,1.03);(65.04069,20.93);(74.02664,1.68);(75.02476,1.82);(93.0352,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(65.04069,3.33);(74.02664,1.97);(93.0352,100.0);(121.0328,1.78);(150.0582,16.91)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(65.04069,1.45);(74.02664,2.23);(93.0352,100.0);(100.0054,1.37);(121.0328,2.47);(150.0582,83.47);(194.0475,32.4)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(28.01872406,1.347754333);(30.03437413,0.1308928976);(41.03912516,0.0719513191);(43.01838972,0.0548024283);(44.99765427,0.46681928);(51.0234751,0.0779275445);(56.01363868,0.1521457734);(58.02928875,0.4946623837);(61.0289544,0.1302452683);(72.0085533,1.498157077);(74.02420337,11.59956795);(76.03985343,2.317874723);(93.03403978,2.618633719);(95.04968984,0.5864272959);(102.019118,0.7138226681);(104.0347681,0.0399832672);(107.0496898,0.0550062048);(121.0289544,4.120464195);(123.0446045,1.64050147);(125.0602545,0.5116422466);(134.0605889,0.1102219159);(136.0398534,0.1430724188);(148.0398534,0.4598013701);(150.0555035,14.08634561);(152.0711536,1.624332417);(160.0398534,0.2450376076);(168.0296827,0.1165923975);(170.0453327,0.0888522066);(178.0504181,6.208494063);(180.0296827,0.2384951562);(196.0609828,48.04947279)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(28.01872406,7.786817759);(30.03437413,0.6678308671);(41.03912516,0.1933136619);(43.01838972,0.3229587948);(44.99765427,0.3013017362);(51.0234751,1.523941529);(53.03912516,0.3876445009);(55.05477522,0.4282594366);(56.01363868,0.9676534204);(58.02928875,1.567538181);(61.0289544,0.1608259219);(65.03912516,0.1568953426);(72.0085533,0.470723814);(74.02420337,15.24771568);(76.03985343,1.561200454);(84.0085533,0.1934625914);(93.03403978,3.359609879);(95.04968984,1.065940633);(102.019118,2.121996695);(107.0496898,0.2808991347);(121.0289544,17.79046369);(123.0446045,5.492506068);(125.0602545,1.189059869);(134.0605889,0.4908963624);(136.0398534,0.3989528756);(148.0398534,0.319485056);(150.0555035,18.6704597);(152.0711536,2.089891103);(160.0398534,0.5026944604);(178.0504181,5.283669898);(196.0609828,9.005390884)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(28.01872406,12.88559202);(30.03437413,2.26697852);(43.01838972,0.7082120164);(44.99765427,1.4705043);(51.0234751,9.79816459);(53.03912516,2.156342126);(55.05477522,0.7799139867);(56.01363868,3.289836962);(58.02928875,4.493259332);(61.0289544,0.5108929115);(65.03912516,2.218346829);(67.01838972,1.82273361);(72.0085533,3.808773823);(74.02420337,11.52592023);(76.03985343,0.6186982261);(79.01838972,2.713332968);(81.03403978,0.9484310232);(91.01838972,1.150356493);(93.03403978,14.6455857);(95.01330434,1.00175556);(95.04968984,1.423697143);(102.019118,0.7735011373);(107.0496898,2.531290381);(109.0289544,0.5181732694);(121.0289544,5.340568459);(123.0446045,5.414516104);(134.0605889,1.699954949);(148.0398534,0.7032500685);(150.0555035,0.81481841);(160.0398534,0.7035729142);(178.0504181,1.263025935)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.2791741846);(44.99765427,0.621919178);(47.01330434,0.1148294558);(56.01363868,1.057613884);(58.02928875,0.1098926751);(59.01330434,0.3491629538);(69.99290324,0.116286619);(72.0085533,0.2832634391);(74.02420337,1.128343157);(91.01838972,0.1341989116);(93.03403978,2.527742862);(96.0085533,0.1172032686);(100.0034679,2.150505819);(102.019118,1.183910634);(114.019118,0.3701734574);(119.0133043,0.1497264606);(121.0289544,1.350824877);(123.0446045,0.6549690779);(126.019118,0.136460953);(128.0347681,0.0919447465);(132.0449388,1.03838885);(134.0242034,0.3436160531);(142.0140326,0.0989952288);(148.0398534,1.393627145);(150.019118,0.0716074261);(150.0555035,11.9001999);(152.0347681,0.2177764079);(164.0347681,0.1049900366);(168.0296827,0.2049422396);(176.0347681,3.747736939);(194.0453327,67.94997316)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(41.99798862,2.187439765);(44.99765427,0.5112694648);(56.01363868,5.545846621);(58.02928875,0.8400710646);(59.01330434,0.7111702797);(69.99290324,0.8130538262);(72.0085533,0.8860311524);(74.02420337,3.291052268);(91.01838972,0.8654266368);(93.03403978,11.02001993);(96.0085533,0.3105252623);(100.0034679,9.364522064);(102.019118,3.726826408);(108.0449388,0.2198952448);(114.019118,0.9193393346);(119.0133043,1.17238873);(121.0289544,2.432716608);(123.0446045,0.4433961532);(132.0449388,2.021059719);(134.0242034,2.211568507);(140.0347681,0.3705720855);(146.0242034,0.6182252165);(148.0398534,2.092131993);(150.019118,0.3413599931);(150.0555035,10.13555912);(152.0347681,0.7699558138);(162.019118,0.833992924);(164.0347681,0.6840852027);(168.0296827,0.3507047183);(176.0347681,4.205198065);(194.0453327,30.10459582)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(26.003074,0.9992828854);(28.01872406,0.6882078928);(41.00273965,3.947789596);(41.99798862,7.074513788);(44.99765427,2.696534638);(49.00782503,1.783124273);(51.0234751,2.944945143);(53.00273965,0.6804023998);(53.03912516,0.7167034038);(53.99798862,1.258715848);(56.01363868,8.055904621);(59.01330434,2.604688625);(63.0234751,3.161949715);(65.00273965,1.181390549);(67.01838972,2.652316243);(69.99290324,2.657895336);(72.0085533,8.675302374);(74.02420337,5.687325591);(77.00273965,1.268285291);(91.01838972,6.447071254);(93.03403978,18.1281097);(100.0034679,2.836790567);(102.019118,1.254013107);(119.0133043,2.890758588);(121.0289544,4.322555805);(123.0446045,0.7394452804);(132.0449388,0.7211941601);(134.0242034,0.9849673807);(150.0555035,0.7059561503);(168.0296827,0.9979254976);(176.0347681,1.235934293)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(93.03349,9.75);(93.03349,9.75);(93.03349,9.75);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(196.06043,8.45);(196.06043,8.45);(196.06043,8.45);(196.06043,8.45);(196.06043,8.45);(196.06043,8.45);(196.06043,8.45)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(91.01784,5.17);(93.03349,51.63);(93.03349,51.63);(93.03349,51.63);(95.04914,6.02);(95.04914,6.02);(95.04914,6.02);(95.04914,6.02);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(43.01784,6.84);(51.02293,10.72);(53.03858,10.95);(58.02874,5.28);(58.02874,5.28);(65.03858,22.89);(79.05423,23.4);(91.01784,18.37);(93.03349,61.22);(93.03349,61.22);(93.03349,61.22);(95.04914,17.68);(95.04914,17.68);(95.04914,17.68);(95.04914,17.68);(105.03349,6.71);(105.03349,6.71);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(93.03459,44.31);(93.03459,44.31);(93.03459,44.31);(93.03459,44.31);(119.01385,36.84);(119.01385,36.84);(119.01385,36.84);(119.01385,36.84);(150.05605,10.31);(150.05605,10.31);(150.05605,10.31);(150.05605,10.31);(150.05605,10.31);(150.05605,10.31);(176.03532,13.83);(176.03532,13.83);(176.03532,13.83);(194.04588,100.0);(194.04588,100.0);(194.04588,100.0);(194.04588,100.0);(194.04588,100.0);(194.04588,100.0);(194.04588,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(56.01419,14.74);(56.01419,14.74);(93.03459,100.0);(93.03459,100.0);(93.03459,100.0);(93.03459,100.0);(119.01385,15.67);(119.01385,15.67);(119.01385,15.67);(119.01385,15.67);(132.04549,24.7);(132.04549,24.7);(150.05605,10.65);(150.05605,10.65);(150.05605,10.65);(150.05605,10.65);(150.05605,10.65);(150.05605,10.65)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(56.01419,6.99);(56.01419,6.99);(65.03967,25.82);(77.03967,14.9);(93.03459,100.0);(93.03459,100.0);(93.03459,100.0);(93.03459,100.0);(119.01385,5.76);(119.01385,5.76);(119.01385,5.76);(119.01385,5.76)

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 Salicyluric acid