PhytoHub: Showing entry for Xanthurenic acid

Xanthurenic acid

Identification

PhytoHub ID

PHUB002341

Name

Xanthurenic acid

Systematic Name

4,8-dihydroxyquinoline-2-carboxylic acid

Synonyms

4,8-Dihydroxy-2-quinolinecarboxylate
4,8-Dihydroxyquinaldinate
4,8-dihydroxyquinoline-2-carboxylic acid
8-hydroxykynurenate
xanthurenate

CAS Number

59-00-7

Average Mass

205.169

Monoisotopic Mass

205.037507709

Chemical Formula

C₁₀H₇NO₄

IUPAC Name

4,8-dihydroxyquinoline-2-carboxylic acid

InChI Key

FBZONXHGGPHHIY-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)

SMILES

OC(=O)C1=CC(O)=C2C=CC=C(O)C2=N1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.63e+00 g/l
LogS (ALOGPS): -2.10
LogP (ALOGPS): 2.01
Hydrogen Acceptors: 5
Hydrogen Donors: 3
Rotatable Bond Count: 1
Polar Surface Area: 90.65000000000002
Refractivity: 50.8253
Polarizability: 19.065769508763175
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): 5.753313640791366
pKa (strongest acidic): 1.1352227807412834
Number of Rings: 2
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

ChEBI: 10072
PubChem: 5699
HMDB: 0000881

Taxonomy as Metabolite

Family: Miscellaneous phytochemicals
Class: Miscellaneous phytochemicals
Sub-class: Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Tryptophan	N-containing compounds	Amino acids	Not Available	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Quinolines and derivatives
Super-class: Organoheterocyclic compounds
Sub-class: Quinoline carboxylic acids
Direct Parent Name: Quinoline carboxylic acids
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "8-hydroxyquinolines", "Azacyclic compounds", "Carboxylic acids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Hydroquinolines", "Hydroquinolones", "Hydroxyquinolines", "Monocarboxylic acids and derivatives", "Organic oxides", "Organonitrogen compounds", "Organooxygen compounds", "Organopnictogen compounds", "Pyridinecarboxylic acids", "Vinylogous amides"]
External Descriptor Annotations: ["dihydroxyquinoline", "quinolinemonocarboxylic acid"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "8-hydroxyquinoline", "Aromatic heteropolycyclic compound", "Azacycle", "Benzenoid", "Carboxylic acid", "Carboxylic acid derivative", "Dihydroquinoline", "Dihydroquinolone", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyquinoline", "Monocarboxylic acid or derivatives", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Pyridine", "Pyridine carboxylic acid", "Pyridine carboxylic acid or derivatives", "Quinoline-2-carboxylic acid", "Vinylogous amide"]

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	(85.0,0.009009009);(86.0,0.01001001);(87.0,0.012012012);(88.0,0.009009009);(89.0,0.015015015);(90.0,0.005005005);(91.0,0.014014014);(92.0,0.009009009);(93.0,0.01001001);(94.0,0.005005005);(95.0,0.006006006);(96.0,0.003003003);(97.0,0.003003003);(98.0,0.004004004);(99.0,0.009009009);(100.0,0.012012012);(101.0,0.014014014);(102.0,0.015015015);(103.0,0.032032032);(104.0,0.009009009);(105.0,0.017017017);(106.0,0.006006006);(107.0,0.008008008);(108.0,0.006006006);(109.0,0.004004004);(110.0,0.003003003);(111.0,0.003003003);(112.0,0.002002002);(113.0,0.01001001);(114.0,0.021021021);(115.0,0.04004004);(116.0,0.014014014);(117.0,0.015015015);(118.0,0.007007007);(119.0,0.018018018);(120.0,0.008008008);(121.0,0.01001001);(122.0,0.008008008);(123.0,0.004004004);(124.0,0.002002002);(125.0,0.001001001);(126.0,0.007007007);(127.0,0.014014014);(128.0,0.023023023);(129.0,0.021021021);(130.0,0.03003003);(131.0,0.026026026);(132.0,0.01001001);(133.0,0.043043043);(134.0,0.01001001);(135.0,0.018018018);(136.0,0.006006006);(137.0,0.007007007);(138.0,0.006006006);(139.0,0.004004004);(140.0,0.02002002);(141.0,0.012012012);(142.0,0.012012012);(143.0,0.013013013);(144.0,0.015015015);(145.0,0.015015015);(146.0,0.009009009);(147.0,0.042042042);(148.0,0.012012012);(149.0,0.013013013);(150.0,0.005005005);(151.0,0.005005005);(152.0,0.005005005);(153.0,0.004004004);(154.0,0.014014014);(155.0,0.008008008);(156.0,0.014014014);(157.0,0.009009009);(158.0,0.018018018);(159.0,0.028028028);(160.0,0.029029029);(161.0,0.02002002);(162.0,0.009009009);(163.0,0.005005005);(164.0,0.003003003);(165.0,0.002002002);(166.0,0.003003003);(167.0,0.004004004);(168.0,0.005005005);(169.0,0.006006006);(170.0,0.021021021);(171.0,0.013013013);(172.0,0.034034034);(173.0,0.021021021);(174.0,0.014014014);(175.0,0.01001001);(176.0,0.008008008);(177.0,0.004004004);(178.0,0.003003003);(179.0,0.005005005);(180.0,0.003003003);(181.0,0.004004004);(182.0,0.004004004);(183.0,0.005005005);(184.0,0.014014014);(185.0,0.022022022);(186.0,0.03003003);(187.0,0.018018018);(188.0,0.033033033);(189.0,0.013013013);(190.0,0.008008008);(191.0,0.005005005);(192.0,0.003003003);(193.0,0.004004004);(194.0,0.003003003);(195.0,0.005005005);(196.0,0.01001001);(197.0,0.004004004);(198.0,0.014014014);(199.0,0.015015015);(200.0,0.0570570571);(201.0,0.025025025);(202.0,0.047047047);(203.0,0.018018018);(204.0,0.016016016);(205.0,0.009009009);(206.0,0.008008008);(207.0,0.004004004);(208.0,0.005005005);(209.0,0.003003003);(210.0,0.004004004);(211.0,0.003003003);(212.0,0.009009009);(213.0,0.007007007);(214.0,0.027027027);(215.0,0.015015015);(216.0,0.035035035);(217.0,0.022022022);(218.0,0.027027027);(219.0,0.01001001);(220.0,0.009009009);(221.0,0.003003003);(222.0,0.003003003);(223.0,0.001001001);(224.0,0.002002002);(225.0,0.002002002);(226.0,0.007007007);(227.0,0.006006006);(228.0,0.027027027);(229.0,0.036036036);(230.0,0.0530530531);(231.0,0.024024024);(232.0,0.048048048);(233.0,0.015015015);(234.0,0.019019019);(235.0,0.006006006);(236.0,0.003003003);(237.0,0.001001001);(238.0,0.001001001);(239.0,0.002002002);(240.0,0.003003003);(241.0,0.003003003);(242.0,0.011011011);(243.0,0.011011011);(244.0,0.037037037);(245.0,0.022022022);(246.0,0.028028028);(247.0,0.01001001);(248.0,0.007007007);(249.0,0.003003003);(250.0,0.003003003);(251.0,0.001001001);(252.0,0.001001001);(253.0,0.001001001);(254.0,0.004004004);(255.0,0.003003003);(256.0,0.009009009);(257.0,0.012012012);(258.0,0.036036036);(259.0,0.02002002);(260.0,0.03003003);(261.0,0.013013013);(262.0,0.012012012);(263.0,0.005005005);(264.0,0.003003003);(265.0,0.002002002);(266.0,0.001001001);(268.0,0.002002002);(269.0,0.001001001);(270.0,0.005005005);(271.0,0.004004004);(272.0,0.021021021);(273.0,0.018018018);(274.0,0.0850850851);(275.0,0.036036036);(276.0,0.025025025);(277.0,0.01001001);(278.0,0.005005005);(279.0,0.002002002);(280.0,0.001001001);(281.0,0.001001001);(282.0,0.001001001);(283.0,0.001001001);(284.0,0.001001001);(285.0,0.002002002);(286.0,0.01001001);(287.0,0.011011011);(288.0,0.04004004);(289.0,0.0610610611);(290.0,0.0850850851);(291.0,0.036036036);(292.0,0.016016016);(293.0,0.005005005);(294.0,0.002002002);(298.0,0.001001001);(299.0,0.001001001);(300.0,0.005005005);(301.0,0.007007007);(302.0,0.0540540541);(303.0,0.034034034);(304.0,0.0630630631);(305.0,0.025025025);(306.0,0.023023023);(307.0,0.009009009);(308.0,0.004004004);(310.0,0.001001001);(313.0,0.001001001);(314.0,0.002002002);(315.0,0.002002002);(316.0,0.013013013);(317.0,0.013013013);(318.0,0.1111111111);(319.0,0.0560560561);(320.0,0.023023023);(321.0,0.007007007);(322.0,0.002002002);(323.0,0.001001001);(328.0,0.001001001);(329.0,0.001001001);(330.0,0.003003003);(331.0,0.004004004);(332.0,0.015015015);(333.0,0.017017017);(334.0,0.021021021);(335.0,0.009009009);(336.0,0.004004004);(337.0,0.003003003);(338.0,0.001001001);(344.0,0.002002002);(345.0,0.002002002);(346.0,0.006006006);(347.0,0.009009009);(348.0,0.014014014);(349.0,0.009009009);(350.0,0.004004004);(351.0,0.002002002);(352.0,0.002002002);(356.0,0.001001001);(357.0,0.001001001);(358.0,0.002002002);(359.0,0.001001001);(360.0,0.005005005);(361.0,0.005005005);(362.0,0.017017017);(363.0,0.012012012);(364.0,0.008008008);(365.0,0.004004004);(366.0,0.001001001);(367.0,0.002002002);(368.0,0.001001001);(369.0,0.001001001);(371.0,0.001001001);(373.0,0.001001001);(374.0,0.002002002);(375.0,0.003003003);(376.0,0.007007007);(377.0,0.006006006);(378.0,0.01001001);(379.0,0.008008008);(380.0,0.005005005);(381.0,0.002002002);(382.0,0.001001001);(383.0,0.001001001);(389.0,0.002002002);(390.0,0.008008008);(391.0,0.009009009);(392.0,0.006006006);(393.0,0.003003003);(394.0,0.001001001);(395.0,0.001001001);(398.0,0.001001001);(399.0,0.001001001);(402.0,0.001001001);(403.0,0.004004004);(404.0,0.02002002);(405.0,0.1191191191);(406.0,1.0);(407.0,0.4844844845);(408.0,0.2152152152);(409.0,0.0660660661);(410.0,0.018018018);(411.0,0.005005005);(412.0,0.001001001);(413.0,0.001001001);(414.0,0.001001001);(418.0,0.001001001);(419.0,0.007007007);(420.0,0.039039039);(421.0,0.032032032);(422.0,0.018018018);(423.0,0.007007007);(424.0,0.003003003);(425.0,0.001001001);(461.0,0.001001001);(466.0,0.001001001)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.019);(71.0,0.015);(72.0,0.038);(76.0,0.025);(77.0,0.054);(78.0,0.008);(79.0,0.009);(80.0,0.002);(81.0,0.003);(82.0,0.002);(83.0,0.027);(84.0,0.041);(85.0,0.013);(86.0,0.012);(87.0,0.016);(88.0,0.011);(89.0,0.018);(90.0,0.005);(91.0,0.023);(92.0,0.005);(93.0,0.012);(94.0,0.006);(95.0,0.007);(96.0,0.003);(97.0,0.004);(98.0,0.004);(99.0,0.011);(100.0,0.014);(101.0,0.017);(102.0,0.017);(103.0,0.04);(104.0,0.01);(105.0,0.022);(106.0,0.007);(107.0,0.009);(108.0,0.006);(109.0,0.005);(110.0,0.003);(111.0,0.003);(112.0,0.002);(113.0,0.011);(114.0,0.028);(115.0,0.053);(116.0,0.018);(117.0,0.019);(118.0,0.007);(119.0,0.024);(120.0,0.008);(121.0,0.01);(122.0,0.006);(123.0,0.003);(124.0,0.002);(125.0,0.002);(126.0,0.008);(127.0,0.016);(128.0,0.028);(129.0,0.024);(130.0,0.035);(131.0,0.038);(132.0,0.011);(133.0,0.056);(134.0,0.012);(135.0,0.023);(136.0,0.005);(137.0,0.005);(138.0,0.004);(139.0,0.004);(140.0,0.023);(141.0,0.013);(142.0,0.013);(143.0,0.014);(144.0,0.016);(145.0,0.018);(146.0,0.009);(150.0,0.004);(151.0,0.003);(152.0,0.004);(153.0,0.004);(154.0,0.015);(155.0,0.008);(156.0,0.014);(157.0,0.009);(158.0,0.019);(159.0,0.034);(160.0,0.037);(161.0,0.024);(162.0,0.009);(163.0,0.005);(164.0,0.002);(165.0,0.003);(166.0,0.002);(167.0,0.004);(168.0,0.004);(169.0,0.005);(170.0,0.024);(171.0,0.013);(172.0,0.039);(173.0,0.021);(174.0,0.015);(175.0,0.009);(176.0,0.008);(177.0,0.004);(178.0,0.003);(179.0,0.004);(180.0,0.003);(181.0,0.003);(182.0,0.003);(183.0,0.005);(184.0,0.014);(185.0,0.025);(186.0,0.033);(187.0,0.019);(188.0,0.039);(189.0,0.012);(190.0,0.007);(191.0,0.004);(192.0,0.003);(193.0,0.004);(194.0,0.003);(195.0,0.004);(196.0,0.007);(197.0,0.003);(198.0,0.013);(199.0,0.014);(200.0,0.065);(201.0,0.027);(202.0,0.054);(203.0,0.017);(204.0,0.017);(205.0,0.009);(206.0,0.007);(207.0,0.004);(208.0,0.005);(209.0,0.003);(210.0,0.004);(211.0,0.002);(212.0,0.009);(213.0,0.006);(214.0,0.029);(215.0,0.015);(216.0,0.041);(217.0,0.023);(218.0,0.032);(219.0,0.009);(220.0,0.009);(221.0,0.003);(222.0,0.002);(223.0,0.001);(224.0,0.002);(225.0,0.001);(226.0,0.006);(227.0,0.005);(228.0,0.031);(229.0,0.048);(230.0,0.065);(231.0,0.026);(232.0,0.058);(233.0,0.014);(234.0,0.021);(235.0,0.005);(236.0,0.003);(237.0,0.001);(238.0,0.001);(239.0,0.001);(240.0,0.003);(241.0,0.003);(242.0,0.011);(243.0,0.01);(244.0,0.047);(245.0,0.022);(246.0,0.031);(247.0,0.009);(248.0,0.007);(249.0,0.003);(250.0,0.002);(251.0,0.001);(252.0,0.001);(253.0,0.001);(254.0,0.004);(255.0,0.002);(256.0,0.009);(257.0,0.011);(258.0,0.043);(259.0,0.02);(260.0,0.034);(261.0,0.011);(262.0,0.011);(263.0,0.004);(264.0,0.003);(265.0,0.001);(266.0,0.001);(267.0,0.001);(268.0,0.001);(269.0,0.001);(270.0,0.005);(271.0,0.004);(272.0,0.026);(273.0,0.016);(274.0,0.093);(275.0,0.03);(276.0,0.025);(277.0,0.008);(278.0,0.004);(279.0,0.002);(280.0,0.001);(281.0,0.001);(282.0,0.001);(283.0,0.001);(284.0,0.002);(285.0,0.002);(286.0,0.01);(287.0,0.01);(288.0,0.048);(289.0,0.061);(290.0,0.096);(291.0,0.034);(292.0,0.013);(293.0,0.003);(294.0,0.001);(295.0,0.001);(296.0,0.001);(297.0,0.001);(298.0,0.001);(299.0,0.001);(300.0,0.005);(301.0,0.007);(302.0,0.075);(303.0,0.04);(304.0,0.082);(305.0,0.025);(306.0,0.027);(307.0,0.008);(308.0,0.003);(309.0,0.001);(310.0,0.001);(311.0,0.001);(312.0,0.001);(313.0,0.001);(314.0,0.002);(315.0,0.001);(316.0,0.017);(317.0,0.009);(318.0,0.135);(319.0,0.055);(320.0,0.021);(321.0,0.005);(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);(330.0,0.003);(331.0,0.003);(332.0,0.017);(333.0,0.016);(334.0,0.024);(335.0,0.008);(336.0,0.004);(337.0,0.001);(338.0,0.001);(339.0,0.001);(340.0,0.001);(341.0,0.001);(342.0,0.001);(343.0,0.001);(344.0,0.002);(345.0,0.002);(346.0,0.006);(347.0,0.01);(348.0,0.014);(349.0,0.007);(350.0,0.003);(351.0,0.001);(352.0,0.001);(353.0,0.001);(354.0,0.001);(355.0,0.001);(356.0,0.001);(357.0,0.001);(358.0,0.002);(359.0,0.002);(360.0,0.005);(361.0,0.005);(362.0,0.02);(363.0,0.014);(364.0,0.008);(365.0,0.004);(366.0,0.002);(367.0,0.001);(368.0,0.001);(369.0,0.001);(370.0,0.001);(371.0,0.001);(372.0,0.001);(373.0,0.002);(374.0,0.003);(375.0,0.003);(376.0,0.006);(377.0,0.006);(378.0,0.01);(379.0,0.009);(380.0,0.005);(381.0,0.002);(382.0,0.001);(383.0,0.001);(384.0,0.001);(385.0,0.001);(386.0,0.001);(387.0,0.001);(388.0,0.001);(389.0,0.002);(390.0,0.008);(391.0,0.01);(392.0,0.007);(393.0,0.004);(394.0,0.002);(395.0,0.001);(396.0,0.001);(397.0,0.001);(398.0,0.001);(399.0,0.001);(400.0,0.001);(401.0,0.001);(402.0,0.002);(403.0,0.006);(404.0,0.025);(405.0,0.129);(406.0,1.0);(407.0,0.473);(408.0,0.211);(409.0,0.059);(410.0,0.016);(411.0,0.004);(412.0,0.001);(413.0,0.001);(414.0,0.001);(415.0,0.001);(416.0,0.001);(417.0,0.001);(418.0,0.002);(419.0,0.01);(420.0,0.055);(421.0,0.033);(422.0,0.014);(423.0,0.004);(424.0,0.001);(425.0,0.0);(426.0,0.0);(427.0,0.0);(428.0,0.0);(429.0,0.0);(430.0,0.0);(431.0,0.0);(432.0,0.0);(434.0,0.0);(448.0,0.0);(449.0,0.0);(450.0,0.0);(451.0,0.0);(487.0,0.0)
GC-MS	EI-B	positive	Not Available	View Spectrum	(87.0,0.180093);(88.0,0.349716);(89.0,0.634515);(90.0,0.255481);(91.0,0.27014);(92.0,0.347622);(93.0,0.314116);(94.0,0.366469);(95.0,0.326681);(96.0,0.527716);(97.0,0.18847);(98.0,0.19894);(99.0,0.557033);(100.0,0.49421);(101.0,0.332963);(102.0,0.37694);(103.0,0.942349);(104.0,0.175905);(105.0,0.399975);(106.0,0.136117);(107.0,0.221976);(108.0,0.085858);(109.0,0.372751);(110.0,0.238728);(111.0,0.186376);(112.0,0.372751);(113.0,0.355999);(114.0,0.487927);(115.0,1.120348);(116.0,0.343434);(117.0,0.718279);(118.0,0.288987);(119.0,0.791573);(120.0,0.247105);(121.0,0.299458);(122.0,0.092141);(123.0,0.360187);(124.0,0.253387);(125.0,0.043976);(126.0,0.320399);(127.0,0.68268);(128.0,0.571692);(129.0,0.464892);(130.0,0.735032);(131.0,1.761146);(132.0,0.550751);(133.0,1.193642);(134.0,0.42301);(135.0,0.808326);(136.0,0.263858);(137.0,0.332963);(138.0,0.169623);(139.0,0.320399);(140.0,0.370657);(141.0,0.383222);(142.0,0.299458);(143.0,0.722468);(144.0,0.638703);(145.0,0.349716);(146.0,0.49421);(147.0,1.807216);(148.0,0.571692);(149.0,0.768538);(150.0,0.169623);(151.0,0.420916);(152.0,0.108894);(153.0,0.253387);(154.0,0.477457);(155.0,0.159152);(156.0,0.588445);(157.0,0.286893);(158.0,0.538186);(159.0,0.72875);(160.0,0.460704);(161.0,0.383222);(162.0,0.215693);(163.0,0.343434);(164.0,0.016753);(165.0,0.330869);(166.0,0.238728);(167.0,0.016753);(168.0,0.219881);(169.0,0.18847);(170.0,0.544468);(171.0,0.372751);(172.0,0.640797);(173.0,0.517245);(174.0,0.314116);(175.0,0.265952);(176.0,0.213599);(177.0,0.448139);(178.0,0.255481);(179.0,0.49421);(180.0,0.129835);(181.0,0.238728);(182.0,0.343434);(183.0,0.297364);(184.0,0.370657);(185.0,0.61148);(186.0,0.420916);(187.0,0.471175);(188.0,0.590539);(189.0,0.477457);(190.0,0.006282);(191.0,0.27014);(192.0,0.38741);(193.0,0.399975);(194.0,0.303646);(195.0,0.416728);(196.0,0.360187);(197.0,0.303646);(198.0,0.399975);(199.0,0.54028);(200.0,1.415618);(201.0,0.56541);(202.0,1.091031);(203.0,0.571692);(204.0,0.437669);(205.0,0.255481);(206.0,0.498398);(207.0,2.236509);(208.0,0.852302);(209.0,0.582162);(210.0,0.054447);(211.0,0.138211);(212.0,0.38741);(213.0,0.236634);(214.0,0.397881);(215.0,0.366469);(216.0,1.170607);(217.0,0.946537);(218.0,1.419806);(219.0,1.107784);(220.0,0.364375);(221.0,0.347622);(222.0,0.322493);(223.0,0.219881);(224.0,0.165435);(225.0,0.163341);(226.0,0.115176);(227.0,0.15287);(228.0,1.030302);(229.0,1.784181);(230.0,1.710887);(231.0,1.076372);(232.0,2.058509);(233.0,0.822985);(234.0,0.933973);(235.0,0.349716);(236.0,0.054447);(237.0,0.272234);(238.0,0.023035);(239.0,0.054447);(241.0,0.236634);(242.0,0.364375);(243.0,0.280611);(244.0,1.981027);(245.0,0.439763);(246.0,1.076372);(247.0,0.303646);(248.0,0.601009);(249.0,0.533998);(250.0,0.129835);(251.0,0.293175);(252.0,0.232446);(253.0,0.674303);(254.0,0.221976);(255.0,0.119364);(256.0,0.314116);(257.0,0.533998);(258.0,1.130819);(259.0,0.802044);(260.0,1.013549);(261.0,0.085858);(262.0,0.573786);(263.0,0.397881);(264.0,0.498398);(265.0,0.293175);(266.0,0.399975);(267.0,0.25967);(268.0,0.215693);(269.0,0.108894);(270.0,0.18847);(271.0,0.249199);(272.0,1.107784);(273.0,0.638703);(273.95,2.79773);(274.9,1.118254);(275.9,1.248089);(276.9,0.31621);(277.9,0.108894);(278.9,0.242917);(279.9,0.297364);(280.9,1.409336);(281.9,0.25967);(282.9,0.590539);(283.9,0.31621);(284.9,0.115176);(285.9,0.393693);(286.9,0.404163);(287.95,2.443826);(288.9,1.578958);(289.95,4.74944);(290.9,1.285783);(291.9,0.573786);(292.9,0.255481);(294.9,0.039788);(295.9,0.102611);(296.9,0.129835);(297.9,0.087953);(298.9,0.253387);(299.9,0.30574);(300.9,0.50468);(302.1,5.245744);(303.1,2.330744);(304.1,5.080309);(305.1,1.292065);(306.1,1.537076);(307.1,0.389504);(308.1,0.288987);(309.1,0.027223);(310.1,0.075388);(311.1,0.056541);(312.1,0.119364);(313.1,0.054447);(314.1,0.102611);(315.1,0.215693);(316.1,0.789479);(317.0,0.437669);(317.95,5.482378);(319.0,1.99778);(320.0,0.923502);(321.0,0.104705);(322.0,0.219881);(323.0,0.136117);(325.0,0.203129);(326.0,0.215693);(327.0,0.230352);(328.0,0.299458);(329.0,0.148682);(330.0,0.255481);(331.0,0.203129);(332.0,1.84491);(333.0,0.768538);(334.0,1.465876);(335.0,0.688962);(336.0,0.0712);(337.0,0.221976);(338.0,0.098423);(339.0,0.096329);(340.0,0.029318);(341.0,0.131929);(342.0,0.253387);(343.0,0.136117);(344.0,0.064917);(345.0,0.203129);(346.0,0.684774);(347.0,0.892091);(348.0,0.850208);(349.0,0.942349);(350.0,0.634515);(351.0,0.355999);(353.0,0.136117);(355.0,0.322493);(356.0,0.050259);(357.0,0.38741);(359.0,0.481645);(360.0,0.397881);(361.0,0.280611);(362.0,1.721358);(363.0,0.691056);(364.0,0.38741);(365.0,0.131929);(366.0,0.25967);(367.0,0.033506);(368.0,0.221976);(370.0,0.104705);(371.0,0.169623);(372.0,0.280611);(373.0,0.08167);(374.0,0.209411);(375.0,0.159152);(376.0,0.550751);(377.0,0.448139);(378.0,1.537076);(379.0,0.349716);(380.0,0.253387);(381.0,0.263858);(382.0,0.165435);(383.0,0.131929);(384.0,0.146588);(385.0,0.006282);(387.0,0.180093);(388.0,0.232446);(389.0,0.186376);(390.0,0.975855);(391.0,1.026114);(392.0,0.806232);(393.0,0.19894);(394.0,0.339246);(395.0,0.010471);(396.0,0.121458);(397.0,0.232446);(399.0,0.056541);(400.0,0.280611);(401.0,0.182188);(402.0,0.096329);(403.0,0.186376);(404.0,0.674303);(405.05,2.203003);(406.0,100.0);(407.0,36.104538);(408.0,17.041861);(409.0,4.150525);(410.0,0.684774);(411.0,0.213599);(412.0,0.016753);(414.0,0.169623);(415.0,0.098423);(416.0,0.098423);(418.0,0.062823);(419.0,0.113082);(420.05,5.086591);(421.05,3.235399);(422.0,1.545453);(423.0,0.450233);(424.0,0.08167);(425.0,0.121458);(426.0,0.092141);(428.0,0.050259);(429.0,0.186376);(430.0,0.056541);(431.0,0.131929);(433.0,0.054447);(434.0,0.131929);(435.0,0.08167);(436.0,0.006282);(439.0,0.087953);(441.0,0.326681);(442.0,0.069106);(443.0,0.010471);(444.0,0.037694);(445.0,0.102611);(446.0,0.079576);(447.0,0.023035);(448.0,0.159152);(450.0,0.060729);(451.0,0.236634);(452.0,0.159152);(453.0,0.043976);(454.0,0.180093);(456.0,0.159152);(457.0,0.113082);(458.0,0.08167);(459.0,0.175905);(460.0,0.033506);(461.0,0.121458);(462.0,0.0712);(464.0,0.113082);(465.0,0.159152);(466.0,0.25967);(468.0,0.062823);(469.0,0.069106);(470.0,0.148682);(472.0,0.154964);(474.0,0.050259);(475.0,0.102611);(476.0,0.096329);(477.0,0.171717);(478.0,0.087953);(479.0,0.159152);(480.0,0.115176);(481.0,0.098423);(482.0,0.121458);(483.0,0.108894);(484.0,0.15287);(485.0,0.104705);(487.0,0.108894);(489.0,0.029318);(490.0,0.15287);(491.0,0.182188);(492.0,0.115176);(493.0,0.196846);(495.0,0.125647);(496.0,0.203129);(497.0,0.004188);(498.0,0.006282);(499.0,0.075388)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,0.900901);(86.0,1.001001);(87.0,1.201201);(88.0,0.900901);(89.0,1.501502);(90.0,0.500501);(91.0,1.401401);(92.0,0.900901);(93.0,1.001001);(94.0,0.500501);(95.0,0.600601);(96.0,0.3003);(97.0,0.3003);(98.0,0.4004);(99.0,0.900901);(100.0,1.201201);(101.0,1.401401);(102.0,1.501502);(103.0,3.203203);(104.0,0.900901);(105.0,1.701702);(106.0,0.600601);(107.0,0.800801);(108.0,0.600601);(109.0,0.4004);(110.0,0.3003);(111.0,0.3003);(112.0,0.2002);(113.0,1.001001);(114.0,2.102102);(115.0,4.004004);(116.0,1.401401);(117.0,1.501502);(118.0,0.700701);(119.0,1.801802);(120.0,0.800801);(121.0,1.001001);(122.0,0.800801);(123.0,0.4004);(124.0,0.2002);(125.0,0.1001);(126.0,0.700701);(127.0,1.401401);(128.0,2.302302);(129.0,2.102102);(130.0,3.003003);(131.0,2.602603);(132.0,1.001001);(133.0,4.304304);(134.0,1.001001);(135.0,1.801802);(136.0,0.600601);(137.0,0.700701);(138.0,0.600601);(139.0,0.4004);(140.0,2.002002);(141.0,1.201201);(142.0,1.201201);(143.0,1.301301);(144.0,1.501502);(145.0,1.501502);(146.0,0.900901);(147.0,4.204204);(148.0,1.201201);(149.0,1.301301);(150.0,0.500501);(151.0,0.500501);(152.0,0.500501);(153.0,0.4004);(154.0,1.401401);(155.0,0.800801);(156.0,1.401401);(157.0,0.900901);(158.0,1.801802);(159.0,2.802803);(160.0,2.902903);(161.0,2.002002);(162.0,0.900901);(163.0,0.500501);(164.0,0.3003);(165.0,0.2002);(166.0,0.3003);(167.0,0.4004);(168.0,0.500501);(169.0,0.600601);(170.0,2.102102);(171.0,1.301301);(172.0,3.403403);(173.0,2.102102);(174.0,1.401401);(175.0,1.001001);(176.0,0.800801);(177.0,0.4004);(178.0,0.3003);(179.0,0.500501);(180.0,0.3003);(181.0,0.4004);(182.0,0.4004);(183.0,0.500501);(184.0,1.401401);(185.0,2.202202);(186.0,3.003003);(187.0,1.801802);(188.0,3.303303);(189.0,1.301301);(190.0,0.800801);(191.0,0.500501);(192.0,0.3003);(193.0,0.4004);(194.0,0.3003);(195.0,0.500501);(196.0,1.001001);(197.0,0.4004);(198.0,1.401401);(199.0,1.501502);(200.0,5.705706);(201.0,2.502503);(202.0,4.704705);(203.0,1.801802);(204.0,1.601602);(205.0,0.900901);(206.0,0.800801);(207.0,0.4004);(208.0,0.500501);(209.0,0.3003);(210.0,0.4004);(211.0,0.3003);(212.0,0.900901);(213.0,0.700701);(214.0,2.702703);(215.0,1.501502);(216.0,3.503504);(217.0,2.202202);(218.0,2.702703);(219.0,1.001001);(220.0,0.900901);(221.0,0.3003);(222.0,0.3003);(223.0,0.1001);(224.0,0.2002);(225.0,0.2002);(226.0,0.700701);(227.0,0.600601);(228.0,2.702703);(229.0,3.603604);(230.0,5.305305);(231.0,2.402402);(232.0,4.804805);(233.0,1.501502);(234.0,1.901902);(235.0,0.600601);(236.0,0.3003);(237.0,0.1001);(238.0,0.1001);(239.0,0.2002);(240.0,0.3003);(241.0,0.3003);(242.0,1.101101);(243.0,1.101101);(244.0,3.703704);(245.0,2.202202);(246.0,2.802803);(247.0,1.001001);(248.0,0.700701);(249.0,0.3003);(250.0,0.3003);(251.0,0.1001);(252.0,0.1001);(253.0,0.1001);(254.0,0.4004);(255.0,0.3003);(256.0,0.900901);(257.0,1.201201);(258.0,3.603604);(259.0,2.002002);(260.0,3.003003);(261.0,1.301301);(262.0,1.201201);(263.0,0.500501);(264.0,0.3003);(265.0,0.2002);(266.0,0.1001);(268.0,0.2002);(269.0,0.1001);(270.0,0.500501);(271.0,0.4004);(272.0,2.102102);(273.0,1.801802);(274.0,8.508509);(275.0,3.603604);(276.0,2.502503);(277.0,1.001001);(278.0,0.500501);(279.0,0.2002);(280.0,0.1001);(281.0,0.1001);(282.0,0.1001);(283.0,0.1001);(284.0,0.1001);(285.0,0.2002);(286.0,1.001001);(287.0,1.101101);(288.0,4.004004);(289.0,6.106106);(290.0,8.508509);(291.0,3.603604);(292.0,1.601602);(293.0,0.500501);(294.0,0.2002);(298.0,0.1001);(299.0,0.1001);(300.0,0.500501);(301.0,0.700701);(302.0,5.405405);(303.0,3.403403);(304.0,6.306306);(305.0,2.502503);(306.0,2.302302);(307.0,0.900901);(308.0,0.4004);(310.0,0.1001);(313.0,0.1001);(314.0,0.2002);(315.0,0.2002);(316.0,1.301301);(317.0,1.301301);(318.0,11.111111);(319.0,5.605606);(320.0,2.302302);(321.0,0.700701);(322.0,0.2002);(323.0,0.1001);(328.0,0.1001);(329.0,0.1001);(330.0,0.3003);(331.0,0.4004);(332.0,1.501502);(333.0,1.701702);(334.0,2.102102);(335.0,0.900901);(336.0,0.4004);(337.0,0.3003);(338.0,0.1001);(344.0,0.2002);(345.0,0.2002);(346.0,0.600601);(347.0,0.900901);(348.0,1.401401);(349.0,0.900901);(350.0,0.4004);(351.0,0.2002);(352.0,0.2002);(356.0,0.1001);(357.0,0.1001);(358.0,0.2002);(359.0,0.1001);(360.0,0.500501);(361.0,0.500501);(362.0,1.701702);(363.0,1.201201);(364.0,0.800801);(365.0,0.4004);(366.0,0.1001);(367.0,0.2002);(368.0,0.1001);(369.0,0.1001);(371.0,0.1001);(373.0,0.1001);(374.0,0.2002);(375.0,0.3003);(376.0,0.700701);(377.0,0.600601);(378.0,1.001001);(379.0,0.800801);(380.0,0.500501);(381.0,0.2002);(382.0,0.1001);(383.0,0.1001);(389.0,0.2002);(390.0,0.800801);(391.0,0.900901);(392.0,0.600601);(393.0,0.3003);(394.0,0.1001);(395.0,0.1001);(398.0,0.1001);(399.0,0.1001);(402.0,0.1001);(403.0,0.4004);(404.0,2.002002);(405.0,11.911912);(406.0,100.0);(407.0,48.448448);(408.0,21.521522);(409.0,6.606607);(410.0,1.801802);(411.0,0.500501);(412.0,0.1001);(413.0,0.1001);(414.0,0.1001);(418.0,0.1001);(419.0,0.700701);(420.0,3.903904);(421.0,3.203203);(422.0,1.801802);(423.0,0.700701);(424.0,0.3003);(425.0,0.1001);(461.0,0.1001);(466.0,0.1001)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.019);(71.0,0.015);(72.0,0.038);(76.0,0.025);(77.0,0.054);(78.0,0.008);(79.0,0.009);(80.0,0.002);(81.0,0.003);(82.0,0.002);(83.0,0.027);(84.0,0.041);(85.0,0.013);(86.0,0.012);(87.0,0.016);(88.0,0.011);(89.0,0.018);(90.0,0.005);(91.0,0.023);(92.0,0.005);(93.0,0.012);(94.0,0.006);(95.0,0.007);(96.0,0.003);(97.0,0.004);(98.0,0.004);(99.0,0.011);(100.0,0.014);(101.0,0.017);(102.0,0.017);(103.0,0.04);(104.0,0.01);(105.0,0.022);(106.0,0.007);(107.0,0.009);(108.0,0.006);(109.0,0.005);(110.0,0.003);(111.0,0.003);(112.0,0.002);(113.0,0.011);(114.0,0.028);(115.0,0.053);(116.0,0.018);(117.0,0.019);(118.0,0.007);(119.0,0.024);(120.0,0.008);(121.0,0.01);(122.0,0.006);(123.0,0.003);(124.0,0.002);(125.0,0.002);(126.0,0.008);(127.0,0.016);(128.0,0.028);(129.0,0.024);(130.0,0.035);(131.0,0.038);(132.0,0.011);(133.0,0.056);(134.0,0.012);(135.0,0.023);(136.0,0.005);(137.0,0.005);(138.0,0.004);(139.0,0.004);(140.0,0.023);(141.0,0.013);(142.0,0.013);(143.0,0.014);(144.0,0.016);(145.0,0.018);(146.0,0.009);(150.0,0.004);(151.0,0.003);(152.0,0.004);(153.0,0.004);(154.0,0.015);(155.0,0.008);(156.0,0.014);(157.0,0.009);(158.0,0.019);(159.0,0.034);(160.0,0.037);(161.0,0.024);(162.0,0.009);(163.0,0.005);(164.0,0.002);(165.0,0.003);(166.0,0.002);(167.0,0.004);(168.0,0.004);(169.0,0.005);(170.0,0.024);(171.0,0.013);(172.0,0.039);(173.0,0.021);(174.0,0.015);(175.0,0.009);(176.0,0.008);(177.0,0.004);(178.0,0.003);(179.0,0.004);(180.0,0.003);(181.0,0.003);(182.0,0.003);(183.0,0.005);(184.0,0.014);(185.0,0.025);(186.0,0.033);(187.0,0.019);(188.0,0.039);(189.0,0.012);(190.0,0.007);(191.0,0.004);(192.0,0.003);(193.0,0.004);(194.0,0.003);(195.0,0.004);(196.0,0.007);(197.0,0.003);(198.0,0.013);(199.0,0.014);(200.0,0.065);(201.0,0.027);(202.0,0.054);(203.0,0.017);(204.0,0.017);(205.0,0.009);(206.0,0.007);(207.0,0.004);(208.0,0.005);(209.0,0.003);(210.0,0.004);(211.0,0.002);(212.0,0.009);(213.0,0.006);(214.0,0.029);(215.0,0.015);(216.0,0.041);(217.0,0.023);(218.0,0.032);(219.0,0.009);(220.0,0.009);(221.0,0.003);(222.0,0.002);(223.0,0.001);(224.0,0.002);(225.0,0.001);(226.0,0.006);(227.0,0.005);(228.0,0.031);(229.0,0.048);(230.0,0.065);(231.0,0.026);(232.0,0.058);(233.0,0.014);(234.0,0.021);(235.0,0.005);(236.0,0.003);(237.0,0.001);(238.0,0.001);(239.0,0.001);(240.0,0.003);(241.0,0.003);(242.0,0.011);(243.0,0.01);(244.0,0.047);(245.0,0.022);(246.0,0.031);(247.0,0.009);(248.0,0.007);(249.0,0.003);(250.0,0.002);(251.0,0.001);(252.0,0.001);(253.0,0.001);(254.0,0.004);(255.0,0.002);(256.0,0.009);(257.0,0.011);(258.0,0.043);(259.0,0.02);(260.0,0.034);(261.0,0.011);(262.0,0.011);(263.0,0.004);(264.0,0.003);(265.0,0.001);(266.0,0.001);(267.0,0.001);(268.0,0.001);(269.0,0.001);(270.0,0.005);(271.0,0.004);(272.0,0.026);(273.0,0.016);(274.0,0.093);(275.0,0.03);(276.0,0.025);(277.0,0.008);(278.0,0.004);(279.0,0.002);(280.0,0.001);(281.0,0.001);(282.0,0.001);(283.0,0.001);(284.0,0.002);(285.0,0.002);(286.0,0.01);(287.0,0.01);(288.0,0.048);(289.0,0.061);(290.0,0.096);(291.0,0.034);(292.0,0.013);(293.0,0.003);(294.0,0.001);(295.0,0.001);(296.0,0.001);(297.0,0.001);(298.0,0.001);(299.0,0.001);(300.0,0.005);(301.0,0.007);(302.0,0.075);(303.0,0.04);(304.0,0.082);(305.0,0.025);(306.0,0.027);(307.0,0.008);(308.0,0.003);(309.0,0.001);(310.0,0.001);(311.0,0.001);(312.0,0.001);(313.0,0.001);(314.0,0.002);(315.0,0.001);(316.0,0.017);(317.0,0.009);(318.0,0.135);(319.0,0.055);(320.0,0.021);(321.0,0.005);(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);(330.0,0.003);(331.0,0.003);(332.0,0.017);(333.0,0.016);(334.0,0.024);(335.0,0.008);(336.0,0.004);(337.0,0.001);(338.0,0.001);(339.0,0.001);(340.0,0.001);(341.0,0.001);(342.0,0.001);(343.0,0.001);(344.0,0.002);(345.0,0.002);(346.0,0.006);(347.0,0.01);(348.0,0.014);(349.0,0.007);(350.0,0.003);(351.0,0.001);(352.0,0.001);(353.0,0.001);(354.0,0.001);(355.0,0.001);(356.0,0.001);(357.0,0.001);(358.0,0.002);(359.0,0.002);(360.0,0.005);(361.0,0.005);(362.0,0.02);(363.0,0.014);(364.0,0.008);(365.0,0.004);(366.0,0.002);(367.0,0.001);(368.0,0.001);(369.0,0.001);(370.0,0.001);(371.0,0.001);(372.0,0.001);(373.0,0.002);(374.0,0.003);(375.0,0.003);(376.0,0.006);(377.0,0.006);(378.0,0.01);(379.0,0.009);(380.0,0.005);(381.0,0.002);(382.0,0.001);(383.0,0.001);(384.0,0.001);(385.0,0.001);(386.0,0.001);(387.0,0.001);(388.0,0.001);(389.0,0.002);(390.0,0.008);(391.0,0.01);(392.0,0.007);(393.0,0.004);(394.0,0.002);(395.0,0.001);(396.0,0.001);(397.0,0.001);(398.0,0.001);(399.0,0.001);(400.0,0.001);(401.0,0.001);(402.0,0.002);(403.0,0.006);(404.0,0.025);(405.0,0.129);(406.0,1.0);(407.0,0.473);(408.0,0.211);(409.0,0.059);(410.0,0.016);(411.0,0.004);(412.0,0.001);(413.0,0.001);(414.0,0.001);(415.0,0.001);(416.0,0.001);(417.0,0.001);(418.0,0.002);(419.0,0.01);(420.0,0.055);(421.0,0.033);(422.0,0.014);(423.0,0.004);(424.0,0.001);(425.0,0.0);(426.0,0.0);(427.0,0.0);(428.0,0.0);(429.0,0.0);(430.0,0.0);(431.0,0.0);(432.0,0.0);(434.0,0.0);(448.0,0.0);(449.0,0.0);(450.0,0.0);(451.0,0.0);(487.0,0.0)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(26.00252462,1.152414609);(43.98927962,1.456223584);(44.99710422,1.910365657);(107.0365617,1.75195692);(129.0209125,1.304522616);(130.0287371,3.736914343);(131.0365617,2.834371516);(132.0443863,4.98382069);(133.0158266,3.294212337);(133.0522109,2.939712791);(134.0236512,1.383176403);(134.0362272,2.236131293);(135.0314758,1.672570629);(136.0393004,1.147237228);(158.0236512,1.409130828);(159.0314758,4.732029903);(160.0393004,6.445403337);(161.0107407,2.010453715);(161.047125,7.04968224);(163.0263899,3.768965471);(164.0342145,2.042489928);(173.0107407,2.57588728);(174.0185653,1.579923042);(175.0263899,5.561341908);(176.0342145,3.865297821);(177.0420391,9.590859133);(187.0263899,2.671883422);(188.0342145,2.709053934);(190.0134794,1.389605031);(204.0291286,2.549323043);(205.0369532,8.245039346)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.1456329);(39.02292522,1.695655816);(71.03115062,1.065640197);(73.04679982,11.16053038);(74.04796012,0.9549645801);(89.04171392,3.098100717);(143.0522772,0.9237044423);(165.0730123,1.118302802);(263.091801,0.7401805786);(290.1026988,2.476935207);(303.1105234,0.9114298549);(304.118348,4.216610133);(305.1202716,1.167596577);(307.1054375,0.8284665667);(308.1132621,0.7945352138);(319.1054375,0.9304824092);(320.1132621,2.392968544);(331.1054375,1.098704403);(332.1132621,4.915748047);(333.1152442,1.418060128);(334.092527,1.989002974);(347.1003516,0.9809760439);(348.1081762,2.824175678);(349.1101612,0.8157569605);(349.1160008,3.577291632);(350.117988,1.033829529);(350.1238254,2.045123601);(405.1242262,1.00180689);(406.1320508,5.34660827);(407.1337937,1.939589416);(408.1317063,0.9079544322)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(43.98927962,0.9203975187);(44.99710422,1.207435334);(107.0365617,1.406511881);(130.0287371,1.243894662);(131.0365617,1.482002078);(132.0443863,2.163988023);(133.0158266,1.624844995);(133.0522109,2.360083205);(134.0236512,1.07530688);(134.0362272,1.525823232);(135.0314758,1.518454305);(136.0393004,1.424487096);(158.0236512,1.051428774);(159.0314758,4.847819948);(160.0393004,8.544832345);(161.0107407,1.268842889);(161.0424677,0.9063645415);(161.047125,4.325252474);(163.0263899,2.563357885);(164.0342145,1.710856447);(173.0107407,1.745392879);(174.0185653,0.9787564024);(175.0263899,3.049273105);(176.0342145,2.331943913);(177.0420391,5.670778016);(187.0263899,2.415910233);(188.0342145,1.032845352);(190.0134794,0.8782916552);(203.021304,1.061429408);(204.0291286,1.557177269);(205.0369532,5.068742315)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(57.01550142,1.359653001);(59.03115062,1.222643543);(71.03115062,1.543953566);(72.03897522,0.8803306679);(73.04679982,12.24706072);(74.04796012,1.047934892);(74.05462442,1.275040563);(75.02606472,1.516783237);(75.06244902,1.2089572);(89.04171392,2.158185736);(133.0158266,0.8083862665);(159.0314758,1.450096551);(160.0393004,6.639193171);(161.047125,3.299160116);(162.0549496,1.188302124);(188.0342145,6.751548083);(189.037403,0.7942553507);(204.0291286,2.224303538);(205.0369532,1.65412298);(206.0447778,1.532906031);(234.0580891,2.177426007);(235.0659137,1.02038927);(247.0659137,1.522820889);(248.0737383,2.257268757);(249.0815629,2.210921831);(259.0659137,1.045959403);(260.0737383,1.133524902);(261.0451786,0.9525697887);(262.0530032,3.352008169);(276.0686524,0.8305676321);(277.076477,1.570675648)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(39.02292522,1.154580047);(44.99710422,1.348744747);(71.03115062,0.9073190264);(73.04679982,10.37080352);(74.04796012,0.8873906248);(137.0417139,0.9444455213);(161.0107407,1.032611315);(164.0526117,0.9212826233);(173.0107407,1.000134017);(174.0185653,1.358976962);(175.0263899,1.770202199);(176.0342145,4.2803091);(188.0342145,0.920613008);(190.0318766,1.388661253);(204.0291286,3.03843704);(205.0369532,2.059216772);(206.0447778,1.604406021);(206.063175,1.183907177);(207.0709996,1.068797015);(216.0475258,1.352840489);(218.063175,2.835524989);(231.0709996,0.9059112329);(232.0788242,1.306812663);(233.0866488,2.021495415);(234.0580891,1.368100585);(244.0424399,1.407412064);(249.0815629,0.901709684);(259.0659137,1.454694352);(260.0737383,1.844090549);(262.0530032,3.500269925);(277.076477,1.696781465)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,1.560202771);(59.03115062,0.8359972701);(73.04679982,9.984167931);(74.04796012,0.854307673);(75.06244902,0.9267072537);(176.0342145,1.130427678);(191.0522772,1.229361541);(204.0291286,3.212127936);(204.0839101,1.281847371);(205.0369532,1.861346943);(206.0447778,1.947218066);(207.0709996,0.8548610234);(216.0475258,1.539737352);(218.063175,2.97158996);(231.0709996,1.004592277);(232.0424399,1.664709);(232.0788242,2.446563162);(233.0866488,2.038247008);(234.0580891,3.841530233);(235.0659137,0.8221891583);(244.0424399,1.579535443);(247.0659137,1.131679032);(248.0737383,1.030028388);(249.0815629,2.38611236);(259.0659137,1.581351288);(260.0737383,1.700460497);(261.0451786,1.141936173);(262.0530032,4.774068108);(263.0552726,0.9163233407);(276.0686524,0.9527139113);(277.076477,2.002284065)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(39.02292522,0.9560276696);(57.01550142,0.7431006497);(71.03115062,1.295535054);(72.03897522,0.7317572351);(73.04679982,12.96817837);(74.04796012,1.109638215);(75.02606472,1.464383403);(89.04171392,2.858996379);(216.0475258,1.057383456);(218.063175,2.08760816);(232.0788242,5.112733112);(233.0810922,0.9790263875);(233.0866488,1.119542591);(234.0944734,0.9517111054);(248.0737383,0.8878735705);(259.0659137,0.9551084327);(260.0737383,5.877433002);(261.0760699,1.193452108);(262.0530032,2.274991449);(275.0608278,0.9227517795);(276.0686524,2.64095148);(277.076477,1.690417355);(278.0843016,1.98010667);(306.0976129,2.304326431);(319.1054375,0.7667430368);(320.1132621,1.356141471);(321.1210867,0.895132319);(333.0847024,1.075916462);(334.092527,5.394979573);(335.0944521,1.496318348);(349.1160008,1.017861373)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.6786492488);(39.02292522,1.499874865);(71.03115062,1.246209041);(72.03897522,0.7025165085);(73.04679982,11.91101149);(74.04796012,1.019180424);(89.04171392,2.638572589);(216.0475258,0.9125396998);(218.063175,1.766152236);(232.0788242,5.300587817);(233.0502645,0.8446928879);(233.0810922,1.014998285);(233.0866488,1.073192605);(234.0944734,0.8663225101);(236.0737383,0.7443751547);(245.0502645,0.6922162035);(246.0580891,0.9633764992);(247.0659137,1.225211279);(248.0737383,3.012658673);(259.0659137,0.9743174095);(260.0737383,5.326018389);(261.0760699,1.08148368);(262.0530032,2.180463751);(275.0608278,0.872209013);(276.0686524,2.589547218);(277.076477,1.731511302);(278.0843016,1.787306494);(333.0847024,0.8613788912);(334.092527,4.166517603);(335.0944521,1.155599693);(349.1160008,0.9488502819)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,1.113324986);(27.02292522,1.373593501);(39.02292522,1.361829181);(44.99710422,1.700425488);(73.04679982,8.726853223);(89.04171392,1.066355713);(165.0730123,1.072851613);(232.0424399,1.792527842);(232.0788242,1.027090116);(235.0659137,1.320754072);(236.0737383,1.679889447);(247.0659137,1.227229138);(248.0737383,5.362380399);(249.0760101,1.028841191);(260.0737383,1.813305999);(262.0530032,2.704978907);(263.091801,2.091845034);(275.0608278,0.9478716417);(276.0686524,2.956217334);(277.076477,1.999213861);(278.0843016,1.975744069);(288.0870496,1.605015705);(290.1026988,3.302128136);(304.118348,1.067668827);(305.1261726,1.040449552);(316.0819637,1.572932029);(332.1132621,1.408240504);(333.0847024,0.9469556933);(334.092527,4.755950358);(335.0944521,1.319081136);(349.1160008,1.049236565)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(39.02292522,0.8738517497);(55.05422362,0.98500169);(57.01550142,1.092422029);(57.06987282,2.033426909);(59.03115062,3.104896539);(73.01041552,1.243200155);(75.02606472,4.07623736);(77.04171392,1.35705829);(115.0937474,1.275845189);(127.0209788,0.7991156935);(131.0886615,0.724662211);(159.0314758,0.8534625537);(160.0393004,4.905789447);(161.047125,2.291390897);(162.0549496,1.707419134);(188.0342145,7.601829754);(189.037403,0.8942828939);(190.0498637,0.9377374012);(204.0291286,3.144040843);(205.0369532,1.49779636);(206.0447778,2.725466295);(232.0424399,1.168058847);(234.0580891,3.592260736);(248.037354,1.093510761);(261.0451786,1.017446673);(262.0530032,4.089329972);(263.0552726,0.7848963226);(263.0608278,1.762919004);(264.0686524,1.161449715);(303.0921262,0.7554131429);(304.0999508,2.351213398)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(39.02292522,0.598596366);(41.03857442,0.6860483133);(55.05422362,1.005764292);(57.06987282,2.105645226);(58.07769742,0.5959756813);(59.03115062,1.105263006);(59.08552202,0.7181092062);(115.0937474,0.8597739162);(175.0263899,0.8473569776);(176.0342145,2.010413113);(178.0498637,0.6141960323);(192.0475258,0.8799218702);(203.021304,0.637957151);(204.0291286,3.755512239);(205.0369532,3.42609952);(206.0447778,3.078874084);(216.0475258,0.6364180811);(218.063175,2.409692132);(220.0788242,0.7381995159);(234.0580891,0.633454343);(244.0424399,0.7956922618);(246.0580891,0.8270099954);(248.037354,1.290251473);(261.0451786,0.8165415152);(262.0530032,30.70101688);(263.0552726,5.892680565);(263.0608278,1.447355329);(264.0531453,1.785399617);(264.0686524,1.359862432);(302.1206859,0.6061726521);(304.0999508,2.188485257)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.03857442,0.7102189276);(44.99710422,0.6308184142);(55.05422362,1.044291348);(57.06987282,2.186304594);(58.07769742,0.6184852067);(59.03115062,0.9791972214);(59.08552202,0.7452316173);(115.0937474,0.7810252046);(191.0522772,0.7593113327);(203.021304,0.6653426196);(204.0291286,3.497669737);(205.0369532,3.257489244);(206.0447778,2.677540889);(216.0475258,0.6588401404);(218.063175,2.701384383);(220.0788242,0.6223494086);(232.0424399,0.7421733596);(234.0580891,3.01124442);(236.0737383,0.709664173);(244.0424399,0.8237258134);(246.0580891,0.8567139697);(248.037354,1.289836837);(261.0451786,0.8352193795);(262.0530032,32.49353344);(263.0552726,6.236731953);(263.0608278,1.431117787);(264.0531453,1.889642366);(264.0686524,1.21037544);(274.1257718,0.7449573285);(276.1050367,0.6349936293);(304.0999508,1.906120511)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,1.237369031);(57.06987282,2.101351396);(59.08552202,0.7759149765);(73.01041552,0.7914749864);(75.02606472,1.496143954);(115.0937474,2.594869594);(131.0886615,2.479197041);(216.0475258,0.8068355303);(218.063175,1.642932182);(244.0424399,1.147049574);(260.037354,0.8895557341);(262.0530032,4.180283379);(263.0552726,0.8023537044);(274.1257718,2.302821391);(302.1206859,3.922189429);(303.1231772,0.9316712992);(318.0612286,2.263062206);(318.1156,1.699288213);(320.0768778,7.614941456);(320.1312492,1.902082371);(321.0787377,2.024507475);(322.0764143,0.8169268185);(322.092527,2.747414238);(348.1445605,1.713622071);(362.1238254,2.362012796);(376.1394746,3.880594898);(377.1415663,1.210108157);(377.1472992,0.9886406609);(378.1551238,1.627009841);(418.1864222,2.455579288);(419.1886473,0.8504103711)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.7327472372);(39.02292522,1.14654391);(55.05422362,1.180512649);(57.06987282,2.033391937);(59.08552202,0.7389486596);(73.01041552,0.8410375991);(115.0937474,2.531129514);(131.0886615,2.369561297);(216.0475258,0.7384106022);(218.063175,1.487163486);(244.0424399,1.040336255);(262.0530032,4.093405909);(263.0552726,0.7856786482);(274.1257718,2.260245359);(290.1206859,1.588004018);(302.1206859,3.952883275);(303.1231772,0.9389622717);(318.0612286,2.156993635);(318.1156,1.643843688);(320.0768778,7.148108548);(320.1312492,1.790162062);(321.0787377,1.90039533);(322.0764143,0.7668452355);(322.092527,2.725210227);(362.1238254,2.342923517);(376.1394746,3.601232944);(377.1415663,1.122993117);(377.1472992,0.9786183199);(378.1551238,1.612365963);(418.1864222,2.330602514);(419.1886473,0.8071287127)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.309015725);(39.02292522,1.062955659);(44.99710422,1.468427999);(55.05422362,1.252480342);(57.06987282,2.216316322);(115.0937474,1.56067552);(131.0886615,0.9685901482);(232.0424399,1.394405873);(244.0424399,1.10264591);(262.0530032,4.622182939);(263.0552726,0.8871708608);(278.1206859,1.166071259);(290.1206859,2.41790143);(302.1206859,1.572126477);(305.1387486,1.672349026);(318.0612286,2.286391706);(318.1156,2.270780193);(320.0768778,7.928817902);(320.1312492,2.057743711);(321.0787377,2.107954631);(322.092527,2.699194054);(330.1339972,1.260017245);(332.1496464,3.141728244);(333.1516856,0.9421791978);(358.1289113,1.111562919);(362.1238254,2.468424425);(376.1394746,3.908758416);(377.1415663,1.218890548);(377.1472992,0.9478290241);(378.1551238,1.717358391);(418.1864222,2.336934284)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.7637097783);(39.02292522,0.9658720171);(57.06987282,1.602605552);(73.01041552,0.8045281265);(115.0937474,2.157893259);(131.0886615,2.21564738);(332.1496464,1.4334354);(358.1289113,0.986793355);(376.1394746,5.5399213);(377.1415663,1.727545423);(378.1396452,0.666501209);(388.2122432,1.350826368);(404.2071573,0.9519343583);(416.2071573,2.865298809);(417.2094191,1.024162884);(432.1477,2.852091965);(432.2020714,1.076420865);(433.1495401,1.099361496);(434.1633492,11.33873501);(434.2177206,1.373576778);(435.1651927,4.374007577);(436.1632685,2.021662123);(436.1789984,2.949423956);(437.1808454,1.138648805);(476.2102968,2.277158441);(477.2122706,0.9569527689);(490.225946,2.95909746);(491.2279586,1.277542487);(492.2415952,0.9715804749);(532.2728936,2.100007532);(533.2750112,0.9790565183)
LC-MS/MS	Quattro_QQQ	Positive	low	View Spectrum	(132.025,1.74);(159.994,25.098);(178.0,3.039);(187.972,30.98);(205.971,100.0)
LC-MS/MS	Quattro_QQQ	Positive	med	View Spectrum	(77.139,3.298);(104.137,3.106);(132.01,73.006);(159.963,100.0);(178.016,3.144)
LC-MS/MS	Quattro_QQQ	Positive	high	View Spectrum	(51.275,5.0);(77.147,95.294);(104.129,33.235);(105.276,8.382);(131.994,100.0);(159.752,11.838)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(45.2,0.001001001);(46.1,0.001001001);(50.1,0.001001001);(59.1,0.003003003);(59.9,0.004004004);(63.9,0.003003003);(67.9,0.001001001);(77.1,0.011011011);(78.2,0.037037037);(79.4,0.001001001);(82.2,0.003003003);(88.0,0.001001001);(88.6,0.001001001);(89.0,0.001001001);(93.1,0.001001001);(95.0,0.005005005);(96.2,0.023023023);(97.7,0.001001001);(99.6,0.001001001);(104.7,0.001001001);(105.2,0.001001001);(106.9,0.001001001);(107.4,0.001001001);(113.3,0.001001001);(114.4,0.003003003);(115.2,0.007007007);(116.0,0.001001001);(117.2,0.001001001);(118.1,0.001001001);(119.4,0.001001001);(121.9,0.001001001);(122.5,0.001001001);(125.6,0.001001001);(132.0,0.001001001);(141.7,0.001001001);(143.1,0.006006006);(144.1,1.0);(149.8,0.001001001);(150.4,0.001001001);(154.0,0.001001001);(156.7,0.001001001);(157.9,0.001001001);(159.9,0.005005005);(160.2,0.003003003);(171.3,0.008008008);(172.1,0.002002002);(185.9,0.001001001);(204.3,0.1941941942)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(45.9,0.002002002);(50.1,0.001001001);(59.1,0.018018018);(60.1,0.023023023);(60.7,0.001001001);(62.7,0.001001001);(64.0,0.002002002);(77.4,0.002002002);(78.2,0.012012012);(80.0,0.007007007);(87.2,0.001001001);(88.3,0.001001001);(89.2,0.001001001);(92.9,0.001001001);(93.5,0.001001001);(95.3,0.001001001);(97.2,0.001001001);(99.0,0.001001001);(100.2,0.001001001);(103.9,0.001001001);(115.1,0.006006006);(116.1,0.003003003);(126.0,0.001001001);(132.1,0.001001001);(143.2,0.006006006);(144.2,1.0);(146.1,0.001001001);(151.9,0.001001001);(158.3,0.001001001);(160.2,0.1541541542);(171.2,0.011011011);(172.6,0.001001001);(204.2,0.024024024)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(34.9,0.001001001);(41.1,0.001001001);(45.2,0.001001001);(46.0,0.003003003);(57.1,0.001001001);(58.3,0.001001001);(59.2,0.047047047);(60.3,0.036036036);(79.8,0.004004004);(86.4,0.001001001);(88.3,0.001001001);(90.4,0.001001001);(91.6,0.001001001);(93.1,0.001001001);(96.8,0.001001001);(100.8,0.001001001);(101.8,0.004004004);(104.4,0.001001001);(115.3,0.005005005);(116.0,0.043043043);(117.0,0.001001001);(125.8,0.001001001);(131.2,0.002002002);(131.9,0.005005005);(141.9,0.001001001);(143.2,0.003003003);(144.1,1.0);(159.2,0.005005005);(160.0,0.1031031031);(171.3,0.002002002)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(41.1,0.004004004);(41.7,0.001001001);(45.4,0.001001001);(46.1,0.004004004);(57.9,0.001001001);(59.2,0.1021021021);(60.3,0.046046046);(61.5,0.001001001);(65.4,0.001001001);(66.1,0.004004004);(67.9,0.001001001);(76.7,0.001001001);(78.3,0.001001001);(80.1,0.001001001);(88.1,0.002002002);(90.1,0.004004004);(91.1,0.009009009);(92.3,0.001001001);(102.2,0.029029029);(103.9,0.004004004);(115.4,0.006006006);(116.0,0.0990990991);(117.0,0.002002002);(118.0,0.005005005);(126.4,0.002002002);(131.0,0.015015015);(132.1,0.015015015);(141.8,0.003003003);(143.1,0.004004004);(144.1,1.0);(158.8,0.019019019);(159.9,0.023023023)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(40.0,0.011011011);(41.3,0.023023023);(45.8,0.006006006);(56.9,0.005005005);(59.1,0.2172172172);(60.1,0.1011011011);(66.1,0.0750750751);(68.2,0.004004004);(78.0,0.006006006);(78.7,0.001001001);(89.2,0.003003003);(90.1,0.037037037);(91.0,0.039039039);(91.8,0.004004004);(102.2,0.1011011011);(103.9,0.005005005);(104.7,0.003003003);(113.9,0.008008008);(114.9,0.017017017);(116.2,0.1781781782);(117.2,0.009009009);(118.1,0.013013013);(130.8,0.0740740741);(131.9,0.007007007);(141.9,0.004004004);(142.5,0.007007007);(144.2,1.0);(159.0,0.03003003)
LC-MS/MS	LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies)	Positive	Not Available	View Spectrum	(87.3,0.008008008);(95.0,0.001001001);(96.0,0.009009009);(99.2,0.001001001);(104.1,0.002002002);(110.1,0.008008008);(115.9,0.002002002);(118.1,0.003003003);(119.1,0.002002002);(121.1,0.011011011);(123.1,0.003003003);(132.0,0.025025025);(135.2,0.002002002);(136.0,0.015015015);(145.1,0.003003003);(146.0,0.005005005);(147.1,0.007007007);(149.0,0.013013013);(150.0,0.003003003);(161.9,0.008008008);(163.1,0.002002002);(163.9,0.011011011);(165.2,0.004004004);(173.2,0.01001001);(178.0,1.0);(179.0,0.001001001);(186.9,0.003003003);(188.1,0.013013013);(189.0,0.01001001);(190.8,0.002002002);(206.0,0.1601601602);(211.0,0.003003003);(222.9,0.003003003);(224.9,0.007007007)
LC-MS/MS	LC-ESI-qTOF	Positive	Not Available	View Spectrum	(97.633202,172.0);(100.994987,132.0);(101.385391,256.0);(102.891937,156.0);(103.057549,360.0);(104.050201,776.0);(105.034363,508.0);(105.072456,340.0);(106.930115,176.0);(108.054703,172.0);(108.616089,96.0);(109.966438,180.0);(110.064552,172.0);(110.804955,196.0);(111.041817,160.0);(111.716057,108.0);(113.897545,200.0);(114.791397,176.0);(114.900177,116.0);(115.000465,164.0);(115.054207,208.0);(116.061523,132.0);(116.338287,124.0);(117.068916,648.0);(119.674217,60.0);(120.046822,196.0);(120.782822,156.0);(121.856987,204.0);(122.171364,240.0);(123.490425,180.0);(125.486748,120.0);(127.52829,180.0);(129.067917,152.0);(129.903702,68.0);(130.028488,128.0);(130.04892,36.0);(130.651077,124.0);(131.079117,184.0);(131.925842,136.0);(132.044144,4464.0);(132.122513,52.0);(132.159119,44.0);(132.326202,168.0);(132.463608,76.0);(132.862473,80.0);(133.045639,192.0);(133.064438,136.0);(133.250458,76.0);(133.282623,116.0);(133.457306,32.0);(133.742569,80.0);(133.855377,152.0);(133.910645,64.0);(134.041946,164.0);(134.062698,156.0);(134.104172,108.0);(135.044403,204.0);(137.210373,92.0);(141.225906,148.0);(143.00061,152.0);(144.0569,68.0);(145.064011,596.0);(145.325729,64.0);(147.07695,332.0);(148.076202,132.0);(148.093155,156.0);(149.057739,200.0);(149.469635,172.0);(150.069443,224.0);(154.113724,68.0);(158.0923,152.0);(159.079315,336.0);(160.009949,200.0);(160.036194,2096.0);(160.090073,312.0);(160.829208,64.0);(160.92009,180.0);(161.044037,228.0);(161.101227,192.0);(162.50444,96.0);(164.068527,96.0);(165.089828,164.0);(172.186661,80.0);(174.073593,280.0);(175.074066,140.0);(176.07901,152.0);(176.269028,68.0);(176.382675,80.0);(176.834961,124.0);(177.221588,184.0);(177.974838,76.0);(178.050018,1704.0);(178.671173,120.0);(179.058014,192.0);(179.105072,128.0);(179.35553,40.0);(179.969116,36.0);(180.019836,60.0);(180.054565,124.0);(188.803116,44.0);(189.109528,80.0);(190.909225,68.0);(191.104492,164.0);(206.047684,200.0);(206.962906,196.0);(217.806961,112.0);(253.80455,92.0);(340.45459,96.0);(484.948212,20.0);(769.34491,20.0);(773.65686,184.0);(925.784302,260.0);(938.691284,132.0);(960.487854,120.0);(990.247986,156.0);(990.423401,152.0);(992.460083,72.0);(993.519958,92.0);(994.335693,120.0);(1013.65802,260.0);(1021.498779,48.0);(1077.8573,144.0);(1130.764404,84.0);(1156.244629,164.0);(1189.664185,196.0);(1202.05957,176.0);(1227.949707,140.0);(1230.287231,172.0);(1255.257812,156.0);(1269.846924,172.0);(1272.799072,196.0);(1286.140259,144.0);(1298.030273,172.0);(1300.218262,140.0);(1344.714111,208.0);(1358.271973,140.0);(1375.88147,124.0);(1397.998779,188.0);(1403.928589,72.0);(1406.442871,144.0);(1408.660522,112.0);(1412.839233,96.0);(1413.752075,160.0);(1418.238159,108.0);(1429.157104,120.0);(1457.397461,172.0);(1465.531006,164.0);(1474.604248,48.0);(1489.207153,144.0);(1500.881226,72.0)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(160.0405,42.263079);(161.0441,4.955417);(204.0302,100.0);(205.0337,10.786712)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(116.0506,2.876916);(160.0407,100.0);(161.0438,12.102494);(204.0302,3.603294)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(116.0505,28.849115);(117.0547,2.270978);(118.0291,1.635874);(131.0376,3.570054);(132.0455,11.941878);(133.0483,1.116243);(159.0324,16.666667);(160.0402,100.0);(161.0432,13.462279)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(90.0353,8.02948);(91.0189,5.779674);(104.0512,7.408844);(116.0507,98.33204);(117.054,7.214895);(118.0299,14.623739);(131.0378,66.873545);(132.0452,37.936385);(142.0295,9.231963);(159.0327,100.0);(160.0399,74.941815);(161.0433,7.602793)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(90.0359,9.096774);(91.0194,9.16129);(116.0508,46.387097);(118.0305,15.483871);(131.0382,100.0);(132.0447,17.870968);(142.0296,6.903226);(159.0328,49.290323);(160.0384,8.387097)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(45.2,0.019672);(46.1,0.068852);(50.1,0.04918);(59.1,0.314754);(59.9,0.390164);(63.9,0.308197);(67.9,0.12459);(77.1,1.108197);(78.2,3.659016);(79.4,0.009836);(82.2,0.291803);(88.0,0.036066);(88.6,0.029508);(89.0,0.045902);(93.1,0.068852);(95.0,0.537705);(96.2,2.252459);(97.7,0.108197);(99.6,0.013115);(104.7,0.062295);(105.2,0.095082);(106.9,0.036066);(107.4,0.02623);(113.3,0.022951);(114.4,0.314754);(115.2,0.711475);(116.0,0.042623);(117.2,0.009836);(118.1,0.019672);(119.4,0.02623);(121.9,0.009836);(122.5,0.016393);(125.6,0.052459);(132.0,0.039344);(141.7,0.013115);(143.1,0.629508);(144.1,100.0);(149.8,0.013115);(150.4,0.016393);(154.0,0.052459);(156.7,0.019672);(157.9,0.032787);(159.9,0.455738);(160.2,0.301639);(171.3,0.842623);(172.1,0.15082);(185.9,0.059016);(204.3,19.413115)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(45.9,0.201088);(50.1,0.095974);(59.1,1.791509);(60.1,2.326219);(60.7,0.045702);(62.7,0.041132);(64.0,0.201088);(77.4,0.219368);(78.2,1.169965);(80.0,0.662675);(87.2,0.022851);(88.3,0.123395);(89.2,0.082263);(92.9,0.100544);(93.5,0.027421);(95.3,0.027421);(97.2,0.027421);(99.0,0.018281);(100.2,0.031991);(103.9,0.022851);(115.1,0.635254);(116.1,0.274211);(126.0,0.118825);(132.1,0.059412);(143.2,0.626114);(144.2,100.0);(146.1,0.036561);(151.9,0.013711);(158.3,0.054842);(160.2,15.447192);(171.2,1.119693);(172.6,0.127965);(204.2,2.399342)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(34.9,0.012891);(41.1,0.045118);(45.2,0.077345);(46.0,0.296487);(57.1,0.032227);(58.3,0.045118);(59.2,4.666452);(60.3,3.596519);(79.8,0.406059);(86.4,0.051563);(88.3,0.135353);(90.4,0.051563);(91.6,0.077345);(93.1,0.019336);(96.8,0.012891);(100.8,0.038672);(101.8,0.393168);(104.4,0.058008);(115.3,0.476958);(116.0,4.350628);(117.0,0.070899);(125.8,0.038672);(131.2,0.16758);(131.9,0.522075);(141.9,0.064454);(143.2,0.322269);(144.1,100.0);(159.2,0.483403);(160.0,10.319046);(171.3,0.16758)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(41.1,0.376648);(41.7,0.062775);(45.4,0.112994);(46.1,0.414313);(57.9,0.112994);(59.2,10.219711);(60.3,4.632768);(61.5,0.02511);(65.4,0.112994);(66.1,0.426868);(67.9,0.05022);(76.7,0.05022);(78.3,0.05022);(80.1,0.07533);(88.1,0.150659);(90.1,0.401758);(91.1,0.853735);(92.3,0.07533);(102.2,2.887633);(103.9,0.376648);(115.4,0.577527);(116.0,9.918393);(117.0,0.213434);(118.0,0.477087);(126.4,0.150659);(131.0,1.519146);(132.1,1.544256);(141.8,0.251099);(143.1,0.426868);(144.1,100.0);(158.8,1.895794);(159.9,2.335217)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(40.0,1.053596);(41.3,2.336235);(45.8,0.641319);(56.9,0.549702);(59.1,21.713239);(60.1,10.077874);(66.1,7.466789);(68.2,0.366468);(78.0,0.595511);(78.7,0.091617);(89.2,0.274851);(90.1,3.664682);(91.0,3.939533);(91.8,0.412277);(102.2,10.077874);(103.9,0.503894);(104.7,0.32066);(113.9,0.824553);(114.9,1.694915);(116.2,17.819514);(117.2,0.91617);(118.1,1.282639);(130.8,7.42098);(131.9,0.687128);(141.9,0.412277);(142.5,0.687128);(144.2,100.0);(159.0,2.977554)
LC-MS/MS	Not Available	negative	Not Available	View Spectrum	(53.124077,0.04212);(57.314724,0.034993);(57.690357,0.037432);(59.01236,0.054174);(72.843536,0.068255);(74.980942,0.035237);(80.427231,0.042679);(86.670479,0.046366);(116.04924,2.191897);(117.052765,0.052494);(121.028023,0.036174);(132.044373,0.058145);(159.031448,0.224012);(160.039429,100.0);(161.042877,5.094131);(161.062592,0.06159);(162.892395,0.055755);(183.437134,0.043473);(184.572525,0.041107);(204.029648,10.510117);(205.032959,0.690666);(205.053497,0.785349);(205.086227,0.17738);(205.159576,0.37402)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(160.0391,2.802199);(178.0495,2.816564);(188.0339,6.675094);(206.0445,100.0);(207.0477,10.728993);(208.0498,1.163592)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(132.0441,2.944751);(160.0391,100.0);(161.0422,9.000576);(178.0495,99.859266);(179.0528,9.038958);(188.0337,18.568352);(189.0374,1.872188);(206.0443,38.669851);(207.0479,3.541804)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(104.0498,2.12205);(132.0444,99.767376);(133.0475,7.144149);(160.0394,100.0);(161.0426,9.211921);(178.05,93.240973);(179.0534,8.914679)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(104.0493,7.912489);(105.034,3.313096);(132.0443,100.0);(133.0475,8.76031);(160.0394,11.828105);(161.0427,1.034863);(178.0498,10.920492);(179.0539,1.188176)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(77.038,1.031933);(104.0492,19.836037);(105.0342,13.125609);(114.0336,3.276386);(130.0291,3.832483);(132.0442,100.0);(133.0473,8.814424);(160.0381,1.160924);(178.0496,1.416041)
LC-MS/MS	LC-ESI-IT	positive	Not Available	View Spectrum	(87.3,0.774075);(95.0,0.108534);(96.0,0.89592);(99.2,0.063482);(104.1,0.191471);(110.1,0.774075);(115.9,0.185327);(118.1,0.338914);(119.1,0.249834);(121.1,1.13961);(123.1,0.326627);(132.0,2.48093);(135.2,0.179184);(136.0,1.542006);(145.1,0.255977);(146.0,0.466902);(147.1,0.721855);(149.0,1.323913);(150.0,0.319459);(161.9,0.774075);(163.1,0.236523);(163.9,1.094558);(165.2,0.351201);(173.2,0.972713);(178.0,100.0);(179.0,0.141299);(186.9,0.262121);(188.1,1.273742);(189.0,1.030052);(190.8,0.166897);(206.0,16.048738);(211.0,0.307172);(222.9,0.301029);(224.9,0.653253)
LC-MS/MS	Not Available	positive	Not Available	View Spectrum	(97.633202,3.853047);(100.994987,2.956989);(101.385391,5.734767);(102.891937,3.494624);(103.057549,8.064516);(104.050201,17.383513);(105.034363,11.379928);(105.072456,7.616487);(106.930115,3.942652);(108.054703,3.853047);(108.616089,2.150538);(109.966438,4.032258);(110.064552,3.853047);(110.804955,4.390681);(111.041817,3.584229);(111.716057,2.419355);(113.897545,4.480287);(114.791397,3.942652);(114.900177,2.598566);(115.000465,3.673835);(115.054207,4.659498);(116.061523,2.956989);(116.338287,2.777778);(117.068916,14.516129);(119.674217,1.344086);(120.046822,4.390681);(120.782822,3.494624);(121.856987,4.569892);(122.171364,5.376344);(123.490425,4.032258);(125.486748,2.688172);(127.52829,4.032258);(129.067917,3.405018);(129.903702,1.523297);(130.028488,2.867384);(130.04892,0.806452);(130.651077,2.777778);(131.079117,4.121864);(131.925842,3.046595);(132.044144,100.0);(132.122513,1.164875);(132.159119,0.985663);(132.326202,3.763441);(132.463608,1.702509);(132.862473,1.792115);(133.045639,4.301075);(133.064438,3.046595);(133.250458,1.702509);(133.282623,2.598566);(133.457306,0.716846);(133.742569,1.792115);(133.855377,3.405018);(133.910645,1.433692);(134.041946,3.673835);(134.062698,3.494624);(134.104172,2.419355);(135.044403,4.569892);(137.210373,2.060932);(141.225906,3.315412);(143.00061,3.405018);(144.0569,1.523297);(145.064011,13.351254);(145.325729,1.433692);(147.07695,7.437276);(148.076202,2.956989);(148.093155,3.494624);(149.057739,4.480287);(149.469635,3.853047);(150.069443,5.017921);(154.113724,1.523297);(158.0923,3.405018);(159.079315,7.526882);(160.009949,4.480287);(160.036194,46.953405);(160.090073,6.989247);(160.829208,1.433692);(160.92009,4.032258);(161.044037,5.107527);(161.101227,4.301075);(162.50444,2.150538);(164.068527,2.150538);(165.089828,3.673835);(172.186661,1.792115);(174.073593,6.272401);(175.074066,3.136201);(176.07901,3.405018);(176.269028,1.523297);(176.382675,1.792115);(176.834961,2.777778);(177.221588,4.121864);(177.974838,1.702509);(178.050018,38.172043);(178.671173,2.688172);(179.058014,4.301075);(179.105072,2.867384);(179.35553,0.896057);(179.969116,0.806452);(180.019836,1.344086);(180.054565,2.777778);(188.803116,0.985663);(189.109528,1.792115);(190.909225,1.523297);(191.104492,3.673835);(206.047684,4.480287);(206.962906,4.390681);(217.806961,2.508961);(253.80455,2.060932);(340.45459,2.150538);(484.948212,0.448029);(769.34491,0.448029);(773.65686,4.121864);(925.784302,5.824373);(938.691284,2.956989);(960.487854,2.688172);(990.247986,3.494624);(990.423401,3.405018);(992.460083,1.612903);(993.519958,2.060932);(994.335693,2.688172);(1013.65802,5.824373);(1021.498779,1.075269);(1077.8573,3.225806);(1130.764404,1.88172);(1156.244629,3.673835);(1189.664185,4.390681);(1202.05957,3.942652);(1227.949707,3.136201);(1230.287231,3.853047);(1255.257812,3.494624);(1269.846924,3.853047);(1272.799072,4.390681);(1286.140259,3.225806);(1298.030273,3.853047);(1300.218262,3.136201);(1344.714111,4.659498);(1358.271973,3.136201);(1375.88147,2.777778);(1397.998779,4.21147);(1403.928589,1.612903);(1406.442871,3.225806);(1408.660522,2.508961);(1412.839233,2.150538);(1413.752075,3.584229);(1418.238159,2.419355);(1429.157104,2.688172);(1457.397461,3.853047);(1465.531006,3.673835);(1474.604248,1.075269);(1489.207153,3.225806);(1500.881226,1.612903)
LC-MS/MS	Not Available	positive	Not Available	View Spectrum	(51.687443,0.032877);(55.645599,0.051311);(56.050251,0.048881);(57.070663,0.152936);(58.065937,0.051933);(59.049984,0.035874);(59.058838,0.032195);(60.300007,0.036862);(61.765797,0.035993);(62.554203,0.033075);(68.997871,0.046913);(69.468689,0.035086);(70.065788,0.056778);(70.49073,0.039037);(71.210236,0.137228);(71.212318,0.461819);(71.510284,0.03282);(73.076729,0.053155);(77.038841,0.037679);(85.076553,0.03893);(87.044441,0.953476);(87.092033,0.429598);(88.047928,0.146127);(91.58683,0.041925);(93.295959,0.03393);(96.995506,0.246303);(97.182999,0.032586);(97.586655,0.048262);(99.092018,0.174799);(100.100281,0.036821);(103.086899,0.054689);(104.049477,0.049651);(105.033691,0.053312);(106.099808,0.180425);(111.091667,0.042288);(113.107368,0.148109);(115.075539,0.205181);(116.052864,0.042666);(117.283264,0.045005);(119.107468,0.064846);(120.113121,0.210557);(130.133514,0.05322);(132.043777,0.47908);(146.128647,0.148858);(147.080261,0.281736);(149.022995,0.187965);(150.026382,0.308366);(156.149124,0.04471);(157.013184,0.044782);(157.59816,0.054643);(158.587524,0.041111);(160.037781,0.391465);(161.044083,0.045509);(161.046448,0.043672);(176.806931,0.037196);(177.973221,0.049758);(178.049652,82.780857);(178.129578,0.063761);(179.053024,0.267986);(179.118927,0.203349);(180.053696,0.089715);(188.034653,0.041762);(201.065567,0.290538);(205.94104,0.040253);(205.94957,0.065282);(206.044495,100.0);(206.116989,0.338057);(206.153183,0.238947);(206.162247,0.052966);(206.189484,0.209132);(206.197876,0.279555);(207.047882,0.311175);(208.047913,0.070597)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(83.06438,1.1);(104.05232,1.9);(124.08108,1.6);(132.04541,17.0);(160.03999,100.0);(178.04807,11.1);(188.03418,3.0);(206.04351,2.5)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(116.04924,2.19);(160.03943,100.0);(161.04288,5.09);(204.02965,10.51)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(51.0229,41.6);(77.0388,98.71);(96.9373,9.73);(97.9481,21.67);(104.0501,83.27);(105.0297,20.15);(132.0436,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(51.9406,4.4);(67.9341,5.78);(69.9499,5.78);(71.9587,4.13);(96.936,8.67);(103.0411,4.54);(119.0524,3.43);(132.0446,51.71);(160.0405,100.0);(178.0523,8.97);(188.0379,10.89)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(102.0342,5.44);(104.0501,3.74);(106.3226,1.35);(114.0367,5.74);(114.7915,1.06);(116.0519,100.0);(117.05,14.71);(118.0294,10.75);(122.9344,4.51);(123.8694,2.17);(125.8731,45.72);(126.8798,8.65);(127.8741,3.32);(131.0373,80.28);(133.1712,1.47);(140.9423,3.67);(142.033,11.82);(142.948,1.33);(146.0193,2.02);(155.4458,1.29);(159.0334,20.22);(160.0377,12.95);(160.8397,4.1);(162.8432,2.7);(168.8628,2.9);(191.0361,1.41)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(51.02532,5.1);(68.01563,2.0);(75.02641,1.3);(77.04121,58.5);(78.0361,2.8);(104.05236,26.9);(105.03661,7.1);(114.03677,1.1);(132.04774,100.0);(160.04351,3.3)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(90.03748,1.61);(116.0546,18.57);(131.0395,2.31);(132.0488,2.58);(159.0336,2.99);(160.045,100.0);(204.0339,22.02)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(126.07852,1.6);(132.0429,18.0);(148.07702,3.5);(160.04035,70.0);(178.04758,5.9);(188.03565,61.3);(206.04546,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(77.038,1.03);(104.0492,19.84);(105.0342,13.13);(114.0336,3.28);(130.0291,3.83);(132.0442,100.0);(133.0473,8.81);(160.0381,1.16);(178.0496,1.42)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(127.9532,2.49);(132.0386,4.12);(141.9368,6.68);(160.039,56.32);(178.052,2.58);(179.9028,1.94);(188.0349,54.05);(206.0443,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(51.02431,9.2);(65.04038,3.5);(77.03877,72.2);(78.04762,7.7);(81.05787,1.5);(104.06281,36.0);(105.04701,12.6);(119.02409,5.4);(130.0409,6.7);(132.04433,100.0);(132.58658,1.1);(160.04393,4.7)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00288,8.34);(90.0342,4.56);(91.02262,3.32);(116.0546,49.44);(131.0395,7.68);(132.0488,8.84);(159.0336,10.88);(160.045,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(103.9448,1.08);(104.0485,1.61);(105.2549,1.23);(116.0517,32.08);(117.0491,5.67);(118.9944,8.98);(123.8762,1.48);(125.8741,37.38);(127.8708,6.05);(131.0366,2.13);(132.0463,7.58);(135.0499,1.41);(140.9394,1.86);(145.043,5.87);(159.0359,3.71);(160.0418,100.0);(160.8433,12.4);(162.9815,3.58)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(160.0405,42.26);(161.0441,4.96);(204.0302,100.0);(205.0337,10.79)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(132.0441,2.94);(160.0391,100.0);(161.0422,9.0);(178.0495,99.86);(179.0528,9.04);(188.0337,18.57);(189.0374,1.87);(206.0443,38.67);(207.0479,3.54)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(160.0391,2.8);(178.0495,2.82);(188.0339,6.68);(206.0445,100.0);(207.0477,10.73);(208.0498,1.16)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(51.02252,6.3);(68.0131,1.8);(77.03866,60.3);(102.0328,3.0);(104.04901,25.7);(105.03329,13.1);(119.01154,1.2);(130.02765,2.2);(132.04453,100.0);(160.04118,5.7)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(116.0496,1.61);(118.9962,3.08);(123.8775,2.67);(125.874,30.2);(127.8711,5.03);(129.9367,1.4);(135.0546,1.77);(136.0389,1.36);(145.0408,3.98);(158.9508,1.28);(160.0407,100.0);(160.8429,4.89);(161.8482,6.74);(162.9844,9.98);(163.8462,2.17);(189.066,7.63);(204.03,24.13)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(77.04157,1.4);(104.0522,1.2);(132.04778,28.4);(160.04302,100.0);(178.05361,1.8);(188.03821,2.1);(206.04847,1.6)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(132.04396,5.2);(160.03972,54.3);(188.03433,37.1);(206.04507,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(90.0353,8.03);(91.0189,5.78);(104.0512,7.41);(116.0507,98.33);(117.054,7.21);(118.0299,14.62);(131.0378,66.87);(132.0452,37.94);(142.0295,9.23);(159.0327,100.0);(160.0399,74.94);(161.0433,7.6)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(104.0498,2.12);(132.0444,99.77);(133.0475,7.14);(160.0394,100.0);(161.0426,9.21);(178.05,93.24);(179.0534,8.91)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(104.0493,7.91);(105.034,3.31);(132.0443,100.0);(133.0475,8.76);(160.0394,11.83);(161.0427,1.03);(178.0498,10.92);(179.0539,1.19)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(90.0359,9.1);(91.0194,9.16);(116.0508,46.39);(118.0305,15.48);(131.0382,100.0);(132.0447,17.87);(142.0296,6.9);(159.0328,49.29);(160.0384,8.39)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(51.02363,1.8);(77.03806,1.1);(104.04898,1.1);(132.04404,31.7);(160.03925,100.0);(188.03315,5.2);(206.04332,2.6)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(77.04153,1.2);(132.04756,3.8);(160.04267,81.0);(178.05203,1.6);(188.03749,42.4);(206.04821,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00328,47.7);(53.00109,12.7);(60.98505,9.0);(63.02251,6.6);(65.00344,11.0);(66.35104,2.0);(69.02058,1.3);(82.46073,1.8);(90.04926,4.1);(91.02058,24.7);(104.06651,20.8);(116.05008,100.0);(118.25327,10.5);(131.03768,62.5);(132.04498,18.3);(159.03131,28.9)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(116.04971,2.4);(160.04032,100.0);(204.03043,16.1)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00275,3.1);(116.06392,22.6);(117.0321,1.4);(132.04776,4.0);(133.04102,1.6);(160.04236,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(112.98695,1.8);(116.04693,3.1);(160.03957,100.0);(160.66169,1.4);(188.54828,1.5);(204.02883,24.8)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00302,5.9);(116.05003,30.0);(131.0368,1.2);(132.04674,2.7);(159.03219,4.4);(160.04046,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00318,35.3);(50.00161,4.9);(63.02275,6.8);(65.04034,11.9);(65.9964,2.4);(67.00078,1.4);(68.01327,9.7);(78.03578,10.8);(90.03375,6.3);(91.01834,31.4);(92.02617,10.8);(92.53303,1.3);(93.03562,14.7);(102.03674,4.1);(104.05156,11.2);(114.0373,3.7);(116.04979,100.0);(118.03004,9.8);(130.03053,5.4);(131.0374,76.5);(132.04429,11.1);(142.03,6.4);(159.03202,31.2);(160.03993,5.6)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(160.0405,42.24);(161.0441,5.01);(204.0302,100.0);(205.0337,10.81)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(41.03824,1.02);(42.03338,46.69);(43.01757,22.81);(44.04875,94.09);(45.05696,84.18);(46.06477,34.05);(55.05346,1.35);(56.04889,7.86);(58.06494,3.62);(59.04852,3.41);(60.04424,100.0);(61.04818,1.39);(61.98477,1.15);(64.01558,2.01);(67.99536,3.11);(68.99367,43.68);(69.99355,5.0);(72.04408,8.07);(73.02824,2.65);(74.05968,4.75);(77.038,1.25);(77.99886,1.03);(80.04896,1.48);(82.06468,1.13);(84.04556,1.1);(87.04494,1.07);(88.02127,14.78);(91.05362,9.51);(92.05617,1.08);(93.05618,1.07);(94.06492,5.83);(102.05496,1.23);(108.04444,1.45);(121.05088,82.28);(122.05457,5.25);(123.01107,1.14);(132.04416,1.88);(144.99086,1.35);(149.02396,18.4);(150.02704,1.84);(156.9865,1.32);(160.03978,14.75);(167.03418,3.73);(178.04977,1.34);(188.03468,12.82);(189.03813,1.41);(206.04544,23.91);(207.04915,2.46)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(116.0506,2.88);(160.0407,100.0);(161.0438,12.1);(204.0302,3.6)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(116.0505,28.85);(117.0547,2.27);(118.0291,1.64);(131.0376,3.57);(132.0455,11.94);(133.0483,1.12);(159.0324,16.67);(160.0402,100.0);(161.0432,13.46)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(53.00192,1.4);(105.03436,1.8);(114.03254,1.1);(120.97066,2.0);(132.04686,6.1);(132.99,1.7);(147.00385,1.8);(160.0414,91.9);(178.05127,8.8);(188.03599,55.8);(206.04616,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(77.04006,3.2);(104.05182,2.5);(132.04643,23.8);(160.04114,100.0);(178.05219,11.8);(188.03623,2.8);(206.0446,3.4)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.02374,1.8);(51.0236,7.0);(63.02374,2.0);(65.03958,2.6);(68.01309,4.9);(77.03999,63.4);(78.03676,1.8);(91.01821,3.4);(102.03444,2.7);(104.0515,41.1);(105.03575,8.6);(114.03521,2.8);(130.02928,1.7);(132.04637,100.0);(160.04108,2.9);(178.05008,1.3)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(178.04965,82.78);(206.04449,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(124.08,1.19);(132.0434,6.69);(148.0759,2.29);(149.0745,2.39);(151.03,1.34);(160.0393,98.59);(164.9712,4.62);(167.0555,1.27);(188.0318,43.92);(205.4417,1.11);(206.0418,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(101.9891,1.01);(104.0486,1.53);(132.0437,31.67);(160.039,100.0);(188.0346,4.37);(206.0392,1.36)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(74.05968,3.5);(94.06492,2.13);(132.04416,3.69);(178.04977,1.45);(206.04544,100.0);(207.04915,10.72)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00288,55.86);(61.98817,6.01);(65.04105,13.85);(90.0342,49.2);(91.02262,46.55);(116.0509,100.0);(131.0395,59.08);(132.0449,6.55);(159.0336,32.67)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(73.02903,1.95);(87.09209,2.81);(89.06005,2.59);(120.11295,1.01);(146.12843,1.13);(178.0495,10.12);(179.0529,76.14);(206.04451,1.03);(207.04791,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(100.9875,2.23);(102.0323,1.38);(102.9273,1.04);(104.0486,21.42);(105.0319,6.03);(106.064,3.23);(113.0369,1.35);(114.032,2.96);(117.0551,2.08);(118.0625,1.96);(119.0147,1.37);(130.0366,4.15);(132.0434,100.0);(132.7894,1.1);(153.0062,1.12);(160.0319,3.07)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00288,30.27);(65.00488,8.64);(90.0342,14.13);(91.01933,21.64);(116.0546,100.0);(118.0335,12.76);(131.0395,39.0);(132.0488,33.81);(159.0293,35.04);(160.045,92.97)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.01838972,0.0000028955);(44.99765427,0.067157702);(51.0234751,0.000038992);(52.01872406,0.0000103672);(67.01838972,0.0057237018);(68.01363868,0.0000813981);(78.03437413,0.0000060448);(79.01838972,0.0000112712);(81.03403978,0.0000252577);(82.02928875,0.0000075604);(92.01363868,0.0000243907);(94.02928875,0.0000122459);(96.04493881,0.000124247);(106.0292887,0.0000097448);(108.0449388,0.0119665288);(113.023869,0.0000141388);(120.0449388,0.0004295223);(122.0242034,0.0000129269);(123.008219,0.0000324201);(132.0449388,0.0011815198);(136.0398534,0.0102299565);(140.0347681,0.0142555426);(144.0449388,0.0307485776);(152.0347681,0.0587205171);(160.0398534,25.64012437);(162.0555035,1.239740569);(164.0347681,0.0674862495);(176.0347681,0.0297444247);(180.0296827,0.021662173);(188.0347681,12.56734113);(206.0453327,60.23307362)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(43.01838972,0.0002788897);(44.99765427,0.0659141261);(51.0234751,0.0016277535);(53.03912516,0.0000762678);(67.01838972,0.0738886335);(68.01363868,0.0000694906);(78.03437413,0.001706059);(79.01838972,0.0012295706);(81.03403978,0.0068759433);(92.01363868,0.0000814183);(94.02928875,0.0002400119);(96.04493881,0.004479242);(106.0292887,0.0000953856);(108.0449388,0.0199394026);(109.0289544,0.0058902532);(113.023869,0.001063675);(120.0449388,0.0197018434);(122.0242034,0.0003327834);(123.008219,0.0000716088);(132.0449388,0.1809508242);(136.0398534,0.0946085729);(140.0347681,0.0506088813);(144.0449388,0.5159479362);(152.0347681,0.0395835303);(160.0398534,64.74177793);(162.0555035,2.312107947);(164.0347681,0.4451366089);(176.0347681,0.5768887276);(180.0296827,0.1105076589);(188.0347681,12.44014986);(206.0453327,18.28816917)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(43.01838972,0.4928324247);(44.99765427,0.6535226616);(51.0234751,0.4315021169);(52.01872406,0.2174463304);(53.03912516,0.2782332997);(67.01838972,0.5841498635);(68.01363868,0.7411480301);(70.02928875,0.3565636453);(78.03437413,0.4500229037);(79.01838972,1.10243263);(81.03403978,2.606989672);(82.02928875,0.3416684537);(92.01363868,0.6248374573);(94.02928875,0.2378147829);(96.04493881,0.6900078476);(106.0292887,0.6677007975);(108.0449388,3.096390304);(120.0449388,0.7575924336);(123.008219,0.2207493582);(132.0449388,3.420954165);(136.0398534,1.151248256);(140.0347681,0.8324745394);(144.0449388,5.100287022);(152.0347681,0.5613151148);(160.0398534,59.8201336);(162.0555035,3.754314793);(164.0347681,0.9654177767);(176.0347681,0.6877170794);(180.0296827,0.2057607219);(188.0347681,7.544814579);(206.0453327,1.403957342)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.0744616961);(25.00782503,0.0000670474);(44.99765427,0.0886862349);(53.00273965,0.0001284505);(53.99798862,0.0000083818);(65.00273965,0.0000038201);(65.99798862,0.0000027745);(68.99765427,0.0094128128);(77.00273965,0.0000005341);(79.01838972,0.0000010515);(80.01363868,0.0000030907);(92.01363868,0.0000151542);(93.03403978,0.0023711975);(94.02928875,0.0009778157);(96.99256889,0.0029801486);(106.0292887,0.0105735783);(118.0292887,0.0243528481);(124.0034679,0.0000101004);(130.0292887,0.0205020962);(134.0242034,0.0218463245);(136.0034679,0.0000111828);(138.019118,0.0248974453);(142.0292887,0.2653203954);(150.019118,0.0552465512);(158.0242034,2.300142761);(160.0398534,20.35400558);(162.019118,0.0785963637);(174.019118,0.1553228573);(178.0140326,0.02891854);(186.019118,3.216080402);(204.0296827,73.26505277)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,0.0309129702);(25.00782503,0.0024190689);(41.00273965,0.0000524114);(44.99765427,0.2042660379);(53.00273965,0.0789422922);(53.99798862,0.000242798);(65.99798862,0.0003250067);(67.01838972,0.0001862265);(68.99765427,0.1079340544);(77.00273965,0.0000537324);(79.01838972,0.0000750331);(80.01363868,0.0002187986);(93.03403978,0.0008101803);(94.02928875,0.0116374795);(96.99256889,0.2517455469);(106.0292887,0.1995921502);(118.0292887,0.6375308001);(124.0034679,0.0000482946);(130.0292887,0.3758992411);(134.0242034,0.9279315712);(136.0034679,0.0000405236);(138.019118,0.039756666);(142.0292887,3.142520867);(150.019118,0.2819626636);(158.0242034,7.483689453);(160.0398534,37.86011719);(162.019118,0.7717079381);(174.019118,0.0840701624);(178.0140326,0.19239852);(186.019118,4.132586014);(204.0296827,43.18032631)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(17.00273965,0.2775134202);(25.00782503,0.13118707);(41.00273965,0.3165748776);(44.99765427,11.87533777);(53.00273965,0.3328560725);(53.99798862,0.5355206965);(65.00273965,0.1463437642);(65.99798862,0.1699767747);(67.01838972,0.1778311133);(68.99765427,2.383597001);(77.00273965,0.1559343925);(79.01838972,0.3715902349);(80.01363868,0.149603338);(92.01363868,0.133828473);(93.03403978,1.886379877);(94.02928875,0.7893286644);(106.0292887,1.461406549);(118.0292887,0.4280671118);(124.0034679,0.4113228477);(130.0292887,4.997908789);(134.0242034,8.227534507);(136.0034679,0.1713578832);(138.019118,0.8336540285);(142.0292887,5.182102674);(158.0242034,18.71362465);(160.0398534,26.38337081);(162.019118,0.1597684368);(174.019118,0.6937689365);(178.0140326,1.129202852);(186.019118,8.008427305);(204.0296827,3.365079082)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(188.03422,15.86);(188.03422,15.86);(188.03422,15.86);(188.03422,15.86);(206.04478,100.0);(206.04478,100.0);(206.04478,100.0);(206.04478,100.0);(206.04478,100.0);(206.04478,100.0);(206.04478,100.0);(206.04478,100.0);(206.04478,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(132.04439,20.12);(132.04439,20.12);(160.0393,100.0);(160.0393,100.0);(160.0393,100.0);(160.0393,100.0);(160.0393,100.0);(160.0393,100.0);(160.0393,100.0);(160.0393,100.0);(162.05495,51.63);(162.05495,51.63);(162.05495,51.63);(162.05495,51.63);(162.05495,51.63);(162.05495,51.63);(162.05495,51.63);(162.05495,51.63);(162.05495,51.63);(162.05495,51.63);(188.03422,18.76);(188.03422,18.76);(188.03422,18.76);(188.03422,18.76)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(53.00219,8.69);(53.03858,6.9);(55.01784,4.89);(78.03383,6.98);(80.04948,7.08);(106.02874,9.67);(106.02874,9.67);(106.02874,9.67);(106.02874,9.67);(106.02874,9.67);(108.04439,25.84);(108.04439,25.84);(108.04439,25.84);(108.04439,25.84);(108.04439,25.84);(130.02874,45.46);(130.02874,45.46);(132.04439,100.0);(132.04439,100.0);(160.0393,16.76);(160.0393,16.76);(160.0393,16.76);(160.0393,16.76);(160.0393,16.76);(160.0393,16.76);(160.0393,16.76);(160.0393,16.76)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(160.0404,100.0);(160.0404,100.0);(160.0404,100.0);(160.0404,100.0);(160.0404,100.0);(160.0404,100.0);(160.0404,100.0);(160.0404,100.0);(160.0404,100.0);(160.0404,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(132.04549,11.63);(132.04549,11.63);(158.02475,12.41);(158.02475,12.41);(158.02475,12.41);(158.02475,12.41);(160.0404,100.0);(160.0404,100.0);(160.0404,100.0);(160.0404,100.0);(160.0404,100.0);(160.0404,100.0);(160.0404,100.0);(160.0404,100.0);(160.0404,100.0);(160.0404,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(53.00329,25.17);(74.00362,26.35);(76.01927,53.92);(94.02984,23.33);(106.02984,100.0);(106.02984,100.0);(106.02984,100.0);(106.02984,100.0);(106.02984,100.0);(118.02984,21.29);(130.02984,75.38);(130.02984,75.38);(132.04549,31.18);(132.04549,31.18);(158.02475,75.83);(158.02475,75.83);(158.02475,75.83);(158.02475,75.83);(160.0404,36.33);(160.0404,36.33);(160.0404,36.33);(160.0404,36.33);(160.0404,36.33);(160.0404,36.33);(160.0404,36.33);(160.0404,36.33);(160.0404,36.33);(160.0404,36.33)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Tryptophan	Asparagus	Vegetables, Other vegetables	Publications	Show
Tryptophan	Avocado	Vegetables, Fruit vegetables	Publications	Show
Tryptophan	Banana	Fruit, Tropical fruits	Publications	Show
Tryptophan	Bell pepper (Capsicum annuum, mild varieties)	Vegetables, Fruit vegetables	Publications	Show
Tryptophan	Bitter melon	Vegetables, Other vegetables	Publications	Show
Tryptophan	Broccoli	Vegetables, Cabbages	Publications	Show
Tryptophan	Cauliflower	Vegetables, Cabbages	Publications	Show
Tryptophan	Cherry tomato	Vegetables, Fruit vegetables	Publications	Show
Tryptophan	Ginger	Herbs and Spices	Publications	Show
Tryptophan	Grape green	Fruit, Berries	Publications	Show
Tryptophan	Lettuce	Vegetables, Leaf vegetables	Publications	Show
Tryptophan	Mikan	Fruit, Citrus	Publications	Show
Tryptophan	Okra	Condiments and seasonings	Publications	Show
Tryptophan	Onion	Vegetables, Onion-family	Publications	Show
Tryptophan	Peach	Fruit, Drupes	Publications	Show
Tryptophan	Pineapple	Fruit, Tropical fruits	Publications	Show
Tryptophan	Potato	Vegetables, Tubers	Publications	Show
Tryptophan	Spinach	Vegetables, Leaf vegetables	Publications	Show
Tryptophan	Spring onion	Vegetables, Onion-family	Publications	Show
Tryptophan	Strawberry	Fruit, Berries	Publications	Show
Tryptophan	Tomato	Vegetables, Fruit vegetables	Publications	Show
Tryptophan	Watermelon	Vegetables, Gourds	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Tryptophan		Xanthurenic acid	human	urine	unknown	Not Available	Not Available	Not Available	C₁₀H₇NO₄	205.037507709	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Xanthurenic acid