PhytoHub: Showing entry for 5-Hydroxyindole acetic acid

5-Hydroxyindole acetic acid

Identification

PhytoHub ID

PHUB001475

Name

5-Hydroxyindole acetic acid

Systematic Name

Not Available

Synonyms

5-HIAA
5-Hydroxyindole-3-acetic acid
5-hydroxyindoleacetic acid

CAS Number

Not Available

Average Mass

191.186

Monoisotopic Mass

191.058243154

Chemical Formula

C₁₀H₉NO₃

IUPAC Name

2-(5-hydroxy-1H-indol-3-yl)acetic acid

InChI Key

DUUGKQCEGZLZNO-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)

SMILES

OC(=O)CC1=CNC2=C1C=C(O)C=C2

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.80e+00 g/l
LogS (ALOGPS): -2.03
LogP (ALOGPS): 1.28
Hydrogen Acceptors: 3
Hydrogen Donors: 3
Rotatable Bond Count: 2
Polar Surface Area: 73.32
Refractivity: 50.43300000000001
Polarizability: 18.705822330549697
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -5.508018305769369
pKa (strongest acidic): 4.215990424188327
Number of Rings: 2
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

PeakForestCompound: 000927

Taxonomy as Metabolite

Family: N-containing compound metabolites
Class: Amine metabolites
Sub-class: Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Serotonin	N-containing compounds	Amines	Not Available	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Indoles and derivatives
Super-class: Organoheterocyclic compounds
Sub-class: Indolyl carboxylic acids and derivatives
Direct Parent Name: Indole-3-acetic acid derivatives
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "3-alkylindoles", "Azacyclic compounds", "Carbonyl compounds", "Carboxylic acids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Hydroxyindoles", "Monocarboxylic acids and derivatives", "Organic oxides", "Organonitrogen compounds", "Organopnictogen compounds", "Substituted pyrroles"]
External Descriptor Annotations: ["indole-3-acetic acids"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "3-alkylindole", "Aromatic heteropolycyclic compound", "Azacycle", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyindole", "Indole", "Indole-3-acetic acid derivative", "Monocarboxylic acid or derivatives", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Pyrrole", "Substituted pyrrole"]

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	(85.0,0.005005005);(86.0,0.002002002);(87.0,0.004004004);(88.0,0.004004004);(89.0,0.014014014);(90.0,0.003003003);(91.0,0.007007007);(92.0,0.002002002);(93.0,0.008008008);(94.0,0.004004004);(95.0,0.004004004);(96.0,0.002002002);(99.0,0.004004004);(100.0,0.006006006);(101.0,0.019019019);(102.0,0.006006006);(103.0,0.012012012);(104.0,0.004004004);(105.0,0.011011011);(106.0,0.001001001);(107.0,0.005005005);(109.0,0.003003003);(110.0,0.001001001);(113.0,0.003003003);(114.0,0.002002002);(115.0,0.034034034);(116.0,0.013013013);(117.0,0.022022022);(118.0,0.007007007);(119.0,0.011011011);(120.0,0.003003003);(121.0,0.011011011);(123.0,0.002002002);(127.0,0.005005005);(128.0,0.029029029);(129.0,0.004004004);(130.0,0.014014014);(131.0,0.017017017);(132.0,0.005005005);(133.0,0.02002002);(134.0,0.004004004);(135.0,0.008008008);(140.0,0.003003003);(141.0,0.007007007);(142.0,0.027027027);(143.0,0.014014014);(144.0,0.012012012);(145.0,0.011011011);(146.0,0.022022022);(147.0,0.0810810811);(148.0,0.018018018);(149.0,0.011011011);(150.0,0.003003003);(151.0,0.002002002);(153.0,0.003003003);(154.0,0.007007007);(155.0,0.004004004);(156.0,0.012012012);(157.0,0.006006006);(158.0,0.004004004);(159.0,0.011011011);(160.0,0.007007007);(161.0,0.002002002);(162.0,0.002002002);(163.0,0.001001001);(165.0,0.003003003);(167.0,0.001001001);(168.0,0.003003003);(169.0,0.003003003);(170.0,0.013013013);(171.0,0.007007007);(172.0,0.019019019);(173.0,0.009009009);(174.0,0.015015015);(175.0,0.012012012);(176.0,0.005005005);(177.0,0.003003003);(179.0,0.002002002);(180.0,0.002002002);(181.0,0.001001001);(182.0,0.004004004);(183.0,0.002002002);(184.0,0.013013013);(185.0,0.01001001);(186.0,0.043043043);(187.0,0.013013013);(188.0,0.011011011);(189.0,0.013013013);(190.0,0.002002002);(191.0,0.001001001);(192.0,0.004004004);(193.0,0.005005005);(194.0,0.002002002);(195.0,0.002002002);(196.0,0.016016016);(197.0,0.004004004);(198.0,0.008008008);(199.0,0.005005005);(200.0,0.018018018);(201.0,0.013013013);(202.0,0.0770770771);(203.0,0.032032032);(204.0,0.009009009);(205.0,0.003003003);(206.0,0.003003003);(207.0,0.003003003);(208.0,0.003003003);(211.0,0.001001001);(212.0,0.002002002);(213.0,0.002002002);(214.0,0.007007007);(215.0,0.006006006);(216.0,0.027027027);(217.0,0.023023023);(218.0,0.015015015);(219.0,0.008008008);(220.0,0.001001001);(226.0,0.002002002);(227.0,0.001001001);(228.0,0.002002002);(229.0,0.002002002);(230.0,0.014014014);(231.0,0.008008008);(232.0,0.008008008);(233.0,0.011011011);(234.0,0.004004004);(235.0,0.004004004);(237.0,0.001001001);(238.0,0.001001001);(242.0,0.002002002);(243.0,0.002002002);(244.0,0.012012012);(245.0,0.006006006);(246.0,0.004004004);(247.0,0.004004004);(248.0,0.002002002);(249.0,0.002002002);(256.0,0.001001001);(257.0,0.002002002);(258.0,0.009009009);(259.0,0.004004004);(260.0,0.037037037);(261.0,0.017017017);(262.0,0.006006006);(263.0,0.001001001);(264.0,0.001001001);(272.0,0.003003003);(273.0,0.004004004);(274.0,0.017017017);(275.0,0.01001001);(276.0,0.011011011);(278.0,0.003003003);(280.0,0.001001001);(286.0,0.003003003);(287.0,0.003003003);(288.0,0.0620620621);(289.0,0.033033033);(290.0,1.0);(291.0,0.2882882883);(292.0,0.1071071071);(293.0,0.022022022);(294.0,0.004004004);(296.0,0.001001001);(297.0,0.001001001);(301.0,0.001001001);(302.0,0.001001001);(304.0,0.009009009);(305.0,0.002002002);(306.0,0.003003003);(307.0,0.001001001);(309.0,0.001001001);(317.0,0.001001001);(318.0,0.003003003);(319.0,0.002002002);(327.0,0.001001001);(330.0,0.001001001);(331.0,0.001001001);(333.0,0.001001001);(334.0,0.002002002);(335.0,0.001001001);(336.0,0.001001001);(341.0,0.001001001);(345.0,0.001001001);(348.0,0.002002002);(349.0,0.002002002);(350.0,0.001001001);(352.0,0.001001001);(353.0,0.001001001);(356.0,0.001001001);(360.0,0.001001001);(361.0,0.001001001);(362.0,0.001001001);(363.0,0.002002002);(364.0,0.024024024);(365.0,0.019019019);(366.0,0.01001001);(367.0,0.004004004);(376.0,0.002002002);(378.0,0.001001001);(379.0,0.001001001);(391.0,0.003003003);(392.0,0.033033033);(393.0,0.018018018);(394.0,0.008008008);(395.0,0.002002002);(404.0,0.001001001);(406.0,0.017017017);(407.0,0.1731731732);(408.0,0.0870870871);(409.0,0.039039039);(410.0,0.013013013);(411.0,0.003003003);(459.0,0.001001001);(473.0,0.001001001)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.014);(71.0,0.013);(72.0,0.036);(76.0,0.028);(77.0,0.042);(78.0,0.006);(79.0,0.006);(80.0,0.002);(81.0,0.003);(82.0,0.002);(83.0,0.015);(84.0,0.012);(85.0,0.009);(86.0,0.004);(87.0,0.011);(88.0,0.006);(89.0,0.022);(90.0,0.005);(91.0,0.011);(92.0,0.003);(93.0,0.01);(94.0,0.004);(95.0,0.006);(96.0,0.003);(97.0,0.003);(98.0,0.002);(99.0,0.005);(100.0,0.013);(101.0,0.039);(102.0,0.016);(103.0,0.021);(104.0,0.005);(105.0,0.017);(106.0,0.004);(107.0,0.007);(108.0,0.002);(109.0,0.005);(110.0,0.001);(111.0,0.001);(112.0,0.001);(113.0,0.005);(114.0,0.007);(115.0,0.058);(116.0,0.019);(117.0,0.035);(118.0,0.007);(119.0,0.018);(120.0,0.005);(121.0,0.014);(122.0,0.003);(123.0,0.002);(124.0,0.001);(125.0,0.001);(126.0,0.002);(127.0,0.01);(128.0,0.043);(129.0,0.019);(130.0,0.023);(131.0,0.038);(132.0,0.013);(133.0,0.036);(134.0,0.008);(135.0,0.009);(136.0,0.002);(137.0,0.001);(138.0,0.001);(139.0,0.001);(140.0,0.006);(141.0,0.009);(142.0,0.04);(143.0,0.022);(144.0,0.018);(145.0,0.025);(146.0,0.041);(150.0,0.003);(151.0,0.001);(152.0,0.002);(153.0,0.002);(154.0,0.01);(155.0,0.005);(156.0,0.021);(157.0,0.009);(158.0,0.01);(159.0,0.017);(160.0,0.009);(161.0,0.008);(162.0,0.004);(163.0,0.002);(164.0,0.001);(165.0,0.001);(166.0,0.001);(167.0,0.002);(168.0,0.003);(169.0,0.007);(170.0,0.019);(171.0,0.009);(172.0,0.031);(173.0,0.012);(174.0,0.023);(175.0,0.014);(176.0,0.005);(177.0,0.003);(178.0,0.001);(179.0,0.003);(180.0,0.002);(181.0,0.001);(182.0,0.006);(183.0,0.004);(184.0,0.02);(185.0,0.013);(186.0,0.06);(187.0,0.016);(188.0,0.017);(189.0,0.012);(190.0,0.005);(191.0,0.003);(192.0,0.005);(193.0,0.005);(194.0,0.002);(195.0,0.002);(196.0,0.017);(197.0,0.004);(198.0,0.01);(199.0,0.007);(200.0,0.037);(201.0,0.019);(202.0,0.201);(203.0,0.068);(204.0,0.02);(205.0,0.006);(206.0,0.002);(207.0,0.004);(208.0,0.002);(209.0,0.001);(210.0,0.001);(211.0,0.001);(212.0,0.003);(213.0,0.003);(214.0,0.009);(215.0,0.01);(216.0,0.039);(217.0,0.024);(218.0,0.036);(219.0,0.009);(220.0,0.004);(221.0,0.002);(222.0,0.001);(223.0,0.001);(224.0,0.001);(225.0,0.0);(226.0,0.002);(227.0,0.001);(228.0,0.003);(229.0,0.002);(230.0,0.021);(231.0,0.009);(232.0,0.011);(233.0,0.015);(234.0,0.006);(235.0,0.002);(236.0,0.001);(237.0,0.0);(238.0,0.0);(239.0,0.0);(240.0,0.001);(241.0,0.001);(242.0,0.004);(243.0,0.002);(244.0,0.013);(245.0,0.005);(246.0,0.007);(247.0,0.004);(248.0,0.005);(249.0,0.002);(250.0,0.001);(251.0,0.001);(252.0,0.0);(253.0,0.0);(254.0,0.001);(255.0,0.001);(256.0,0.003);(257.0,0.002);(258.0,0.009);(259.0,0.004);(260.0,0.041);(261.0,0.013);(262.0,0.006);(263.0,0.002);(264.0,0.001);(265.0,0.0);(266.0,0.0);(267.0,0.0);(268.0,0.0);(269.0,0.0);(270.0,0.001);(271.0,0.001);(272.0,0.003);(273.0,0.002);(274.0,0.017);(275.0,0.008);(276.0,0.007);(277.0,0.003);(278.0,0.001);(279.0,0.0);(280.0,0.0);(281.0,0.0);(282.0,0.0);(283.0,0.0);(284.0,0.0);(285.0,0.0);(286.0,0.002);(287.0,0.002);(288.0,0.051);(289.0,0.023);(290.0,1.0);(291.0,0.29);(292.0,0.114);(293.0,0.021);(294.0,0.004);(295.0,0.001);(296.0,0.001);(297.0,0.0);(298.0,0.0);(299.0,0.0);(300.0,0.0);(301.0,0.0);(302.0,0.002);(303.0,0.001);(304.0,0.009);(305.0,0.003);(306.0,0.003);(307.0,0.001);(308.0,0.001);(309.0,0.0);(310.0,0.0);(311.0,0.0);(312.0,0.0);(313.0,0.0);(314.0,0.0);(315.0,0.0);(316.0,0.001);(317.0,0.002);(318.0,0.004);(319.0,0.002);(320.0,0.002);(321.0,0.001);(322.0,0.0);(323.0,0.0);(324.0,0.0);(325.0,0.0);(326.0,0.0);(327.0,0.0);(328.0,0.0);(329.0,0.0);(330.0,0.0);(331.0,0.0);(332.0,0.001);(333.0,0.001);(334.0,0.004);(335.0,0.002);(336.0,0.001);(337.0,0.001);(338.0,0.001);(339.0,0.001);(340.0,0.001);(341.0,0.001);(342.0,0.001);(343.0,0.0);(344.0,0.001);(345.0,0.0);(346.0,0.001);(347.0,0.001);(348.0,0.003);(349.0,0.002);(350.0,0.001);(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);(358.0,0.001);(359.0,0.0);(360.0,0.001);(361.0,0.0);(362.0,0.001);(363.0,0.002);(364.0,0.03);(365.0,0.018);(366.0,0.009);(367.0,0.003);(368.0,0.001);(369.0,0.001);(370.0,0.001);(371.0,0.0);(372.0,0.0);(373.0,0.001);(374.0,0.001);(375.0,0.001);(376.0,0.001);(377.0,0.001);(378.0,0.001);(379.0,0.001);(380.0,0.0);(381.0,0.0);(382.0,0.0);(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);(391.0,0.001);(392.0,0.034);(393.0,0.014);(394.0,0.006);(395.0,0.002);(396.0,0.0);(401.0,0.0);(402.0,0.0);(403.0,0.0);(404.0,0.0);(405.0,0.001);(406.0,0.01);(407.0,0.223);(408.0,0.084);(409.0,0.039);(410.0,0.01);(411.0,0.002);(412.0,0.0);(413.0,0.0);(414.0,0.0);(415.0,0.0);(416.0,0.0);(417.0,0.0);(418.0,0.0);(419.0,0.0);(421.0,0.0);(431.0,0.0);(432.0,0.0);(433.0,0.0);(434.0,0.0);(435.0,0.0);(449.0,0.0);(450.0,0.0);(451.0,0.0);(452.0,0.0);(453.0,0.0);(454.0,0.0);(455.0,0.0);(467.0,0.0);(468.0,0.0);(469.0,0.0);(470.0,0.0);(480.0,0.0);(481.0,0.0);(483.0,0.0);(484.0,0.0);(487.0,0.0);(489.0,0.0);(491.0,0.0);(500.0,0.0);(503.0,0.0);(504.0,0.0);(506.0,0.0);(507.0,0.0);(509.0,0.0);(511.0,0.0);(522.0,0.0);(524.0,0.0);(526.0,0.0);(542.0,0.0);(546.0,0.0);(550.0,0.0);(552.0,0.0);(558.0,0.0);(559.0,0.0);(560.0,0.0);(562.0,0.0);(566.0,0.0);(570.0,0.0);(572.0,0.0);(578.0,0.0);(586.0,0.0);(597.0,0.0);(598.0,0.0);(599.0,0.0)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(77.0,0.041);(79.0,0.003);(86.0,0.006);(89.0,0.003);(103.0,0.011);(115.0,0.017);(122.0,0.006);(128.0,0.017);(129.0,0.04);(130.0,0.003);(143.0,0.007);(144.0,0.008);(146.0,0.048);(161.0,0.001);(174.0,0.007);(188.0,0.051);(202.0,0.037);(203.0,0.027);(216.0,0.012);(217.0,0.004);(218.0,1.0);(219.0,0.167);(220.0,0.045);(269.0,0.001);(291.0,0.006);(292.0,0.006);(293.0,0.001);(320.0,0.015);(335.0,0.115);(336.0,0.023);(337.0,0.002);(379.0,0.001);(382.0,0.001);(452.0,0.002)
GC-MS	EI-B	positive	Not Available	View Spectrum	(85.6,0.056969);(86.55,0.608812);(87.55,0.420054);(89.0,0.492975);(90.05,0.39024);(91.05,0.518421);(92.0,0.069503);(93.0,0.105583);(94.0,0.085454);(95.0,0.064185);(96.0,0.099127);(97.0,0.044816);(98.0,0.042347);(99.0,0.048804);(99.9,0.123434);(100.95,0.66939);(101.95,1.413599);(103.05,0.741931);(104.0,0.097038);(105.0,0.191037);(106.0,0.056969);(107.0,0.103684);(108.0,0.038359);(109.0,0.039689);(110.0,0.043866);(111.0,0.043297);(112.0,0.029244);(113.0,0.084315);(114.1,0.139005);(115.1,1.217245);(116.05,0.564756);(117.05,0.943412);(118.1,0.444741);(119.1,0.257881);(120.1,0.110141);(121.1,0.141094);(122.1,0.063426);(123.1,0.01842);(124.1,0.012343);(125.1,0.009495);(126.1,0.034561);(127.15,0.18534);(128.1,1.618689);(129.05,2.668634);(130.1,0.9286);(131.0,0.462971);(132.1,0.188758);(133.1,0.561718);(134.1,0.172427);(135.05,0.207558);(136.1,0.069503);(137.1,0.021648);(138.1,0.019559);(139.1,0.03627);(140.1,0.080707);(141.1,0.198253);(142.1,1.289406);(143.1,1.147742);(144.1,1.044818);(145.05,0.567225);(146.1,3.634264);(147.1,2.467342);(148.1,0.397836);(149.1,0.243259);(150.1,0.05659);(151.1,0.0376);(152.6,1.223132);(154.0,0.270225);(155.0,0.064185);(156.1,0.366503);(157.1,0.14907);(158.1,0.39062);(159.1,0.20376);(160.1,0.91037);(161.0,0.237752);(162.05,0.235283);(163.0,0.094949);(164.0,0.022978);(165.0,0.015002);(166.0,0.01861);(167.0,0.026206);(168.0,0.040828);(169.0,0.0752);(170.0,0.646982);(171.0,0.162742);(172.0,0.728448);(173.0,0.255413);(174.0,0.804027);(175.1,0.264528);(176.1,0.177934);(177.1,0.068743);(178.1,0.021458);(179.1,0.009305);(180.1,0.007406);(181.1,0.021458);(182.1,0.070642);(183.1,0.031523);(184.0,0.35226);(185.0,0.405242);(186.0,0.849413);(187.0,0.352071);(188.0,4.01349);(189.05,0.829664);(190.05,0.385872);(191.0,0.136916);(192.0,0.039119);(193.0,0.05507);(194.0,0.019939);(195.0,0.030763);(196.0,0.008356);(197.0,0.040258);(198.0,0.096848);(199.0,0.072731);(200.0,0.737563);(201.05,0.377707);(202.05,5.133508);(203.05,3.167875);(204.05,0.932398);(205.0,0.200722);(206.0,0.097607);(207.0,0.261109);(208.0,0.066084);(209.0,0.076719);(210.0,0.016901);(211.0,0.031713);(212.0,0.020889);(213.0,0.008925);(214.0,0.154577);(215.0,0.154577);(216.05,3.061912);(217.15,2.52754);(218.05,100.0);(219.1,19.183098);(220.05,5.194085);(221.05,0.59514);(222.1,0.068743);(223.1,0.011394);(224.1,0.027535);(225.1,0.01804);(226.1,0.030004);(227.1,0.026016);(228.1,0.032662);(229.1,0.020509);(230.1,0.363464);(231.05,0.177744);(232.05,0.717814);(233.0,0.249336);(234.0,0.267186);(235.0,0.068553);(236.0,0.021458);(237.0,0.020889);(238.0,0.015572);(239.0,0.006267);(240.0,0.007786);(241.0,0.007406);(242.0,0.024687);(243.0,0.013483);(244.0,0.128941);(245.1,0.243259);(246.1,0.436765);(247.1,0.208888);(248.05,0.298899);(249.1,0.09343);(250.1,0.065515);(251.1,0.045765);(252.1,0.033232);(253.1,0.068173);(254.1,0.01804);(255.1,0.013293);(256.1,0.022028);(257.1,0.031713);(258.1,0.101595);(259.1,0.122294);(260.1,0.609382);(261.1,0.160274);(262.05,0.273453);(263.0,0.090771);(264.0,0.164831);(265.0,0.034561);(266.0,0.038739);(267.0,0.015002);(268.0,0.013483);(269.0,0.023547);(270.0,0.010444);(271.0,0.017471);(272.0,0.052032);(273.1,0.043866);(274.1,0.874859);(275.15,0.3722);(276.1,2.891194);(277.1,0.864605);(278.1,0.35359);(279.1,0.080137);(280.1,0.026586);(281.1,0.059438);(282.1,0.019939);(283.1,0.015382);(284.1,0.012533);(285.1,0.027725);(286.1,0.027535);(287.1,0.015951);(288.1,0.078618);(289.1,0.022978);(290.15,2.312576);(291.1,2.456328);(292.1,5.121544);(293.1,1.380177);(294.15,0.472466);(295.1,0.081846);(296.1,0.031143);(297.1,0.015572);(298.1,0.021458);(299.1,0.020889);(300.1,0.003988);(302.1,0.014052);(303.1,0.026206);(304.05,0.290734);(305.0,0.109191);(306.1,0.227498);(307.1,0.080137);(308.1,0.019559);(309.1,0.024687);(310.1,0.005127);(311.1,0.003418);(312.1,0.00038);(313.1,0.007976);(314.1,0.01785);(315.1,0.011394);(316.1,0.017091);(318.1,0.014432);(319.1,0.053931);(320.1,5.941143);(321.1,1.657618);(322.1,0.545766);(323.1,0.114129);(324.1,0.035321);(325.1,0.020889);(326.1,0.002659);(327.1,0.044436);(328.1,0.002469);(329.1,0.015382);(330.1,0.019559);(331.1,0.017091);(332.1,0.015951);(333.1,0.003038);(334.15,0.263388);(335.1,32.430369);(336.1,9.449695);(337.1,3.71706);(338.05,0.666541);(339.1,0.125333);(340.1,0.020509);(341.1,0.044436);(342.1,0.010444);(343.1,0.011014);(344.1,0.01861);(345.1,0.007976);(346.1,0.019559);(347.1,0.026206);(348.1,0.014052);(350.1,0.003988);(351.1,0.012913);(352.1,0.004178);(353.1,0.006267);(355.1,0.038169);(356.1,0.021648);(358.1,0.008356);(359.1,0.002089);(360.1,0.009495);(363.1,0.008925);(365.1,0.010254);(366.1,0.013483);(367.1,0.001519);(368.1,0.009875);(369.1,0.013483);(370.1,0.021079);(371.1,0.021458);(372.1,0.003418);(373.1,0.011964);(374.1,0.016901);(376.1,0.014812);(377.1,0.017091);(379.1,0.026206);(380.1,0.009875);(381.1,0.01937);(382.1,0.004558);(383.1,0.010254);(384.1,0.011774);(385.1,0.007216);(386.1,0.013863);(387.1,0.014432);(389.1,0.021648);(390.1,0.021458);(391.1,0.025067);(392.1,0.025636);(393.1,0.008735);(394.1,0.023547);(395.1,0.016521);(397.1,0.023927);(399.1,0.021458);(400.1,0.010444);(401.1,0.010254);(402.1,0.010824);(403.1,0.005507);(404.1,0.007786);(405.1,0.01937);(406.1,0.015572);(407.1,0.034561);(408.1,0.002089);(409.1,0.008735);(410.1,0.003608);(411.1,0.005507);(412.1,0.012343);(413.1,0.006836);(414.1,0.005697);(415.1,0.013863);(416.1,0.005507);(417.1,0.011964);(418.1,0.00057);(419.1,0.025067);(420.1,0.00038);(421.1,0.005697);(422.1,0.012343);(423.1,0.020889);(424.1,0.004178);(425.1,0.004558);(426.1,0.009495);(427.1,0.01861);(428.1,0.006836);(429.1,0.01899);(430.1,0.020509);(431.1,0.021079);(433.1,0.00057);(434.1,0.003608);(436.1,0.005887);(437.1,0.011014);(438.1,0.015382);(439.1,0.007786);(440.1,0.006457);(441.1,0.006457);(444.1,0.016331);(445.1,0.023168);(446.1,0.005507);(447.1,0.005127);(448.1,0.011014);(449.1,0.007976);(450.1,0.016901);(451.1,0.004178);(452.1,0.015002);(453.1,0.027725);(454.1,0.005887);(455.1,0.023168);(456.1,0.011014);(458.1,0.010254);(459.1,0.001519);(463.1,0.019559);(464.1,0.000949);(465.1,0.029054);(467.1,0.002659);(470.1,0.009875);(471.1,0.001899);(472.1,0.006457);(473.1,0.012913);(474.1,0.005887);(475.1,0.001519);(476.1,0.014432);(477.1,0.019559);(478.1,0.009305);(479.1,0.003038);(480.1,0.015382);(481.1,0.004178);(482.1,0.008925);(483.1,0.012913);(484.1,0.01785);(486.1,0.026586);(487.1,0.004558);(488.1,0.014432);(489.1,0.006267);(491.1,0.016521);(492.1,0.021648);(493.1,0.016901);(494.1,0.015002);(496.1,0.012343);(497.1,0.01899);(498.1,0.011774);(499.1,0.001139)
GC-MS	EI-B	positive	Not Available	View Spectrum	(86.0,0.135093);(87.0,0.26465);(88.0,0.036542);(89.0,0.170528);(90.0,0.225894);(91.0,0.414138);(93.0,0.365416);(94.0,0.151703);(95.0,0.075298);(96.0,0.334411);(97.0,0.272401);(98.0,0.178279);(99.0,0.296762);(100.0,0.491651);(101.0,0.426319);(102.0,0.390885);(103.0,0.424104);(104.0,0.151703);(105.0,0.240289);(106.0,0.188245);(107.0,0.16942);(108.0,0.039864);(109.0,0.119591);(110.0,0.197103);(111.0,0.101874);(112.0,0.0908);(113.0,0.192674);(114.0,0.108518);(115.0,1.051956);(116.0,0.250255);(117.0,0.972228);(118.0,0.337733);(119.0,0.520441);(120.0,0.119591);(121.0,0.246933);(122.0,0.063117);(123.0,0.192674);(124.0,0.089693);(125.0,0.07862);(126.0,0.096337);(127.0,0.093015);(128.0,0.824955);(129.0,0.725296);(130.0,0.415246);(131.0,0.927936);(132.0,0.308943);(133.0,0.824955);(134.0,0.093015);(135.0,0.323338);(136.0,0.15281);(137.0,0.184923);(138.0,0.232538);(139.0,0.060903);(140.0,0.15724);(141.0,0.068654);(142.0,0.38867);(143.0,0.40085);(144.0,0.482792);(145.0,0.422997);(146.0,1.127253);(147.05,4.382779);(148.1,0.716437);(149.1,0.470612);(150.1,0.143952);(151.1,0.09523);(152.1,0.069761);(153.1,0.002215);(154.1,0.369845);(155.1,0.210391);(156.1,0.406387);(157.1,0.236967);(158.1,0.422997);(159.1,0.376489);(160.1,0.266865);(161.1,0.228108);(162.1,0.098552);(163.1,0.195996);(164.1,0.101874);(165.1,0.142844);(166.1,0.064225);(167.1,0.246933);(168.1,0.023254);(169.1,0.179386);(170.1,0.518227);(171.1,0.208176);(172.1,0.317801);(173.1,0.321123);(174.1,0.702042);(175.1,0.290118);(176.1,0.199318);(177.1,0.232538);(178.1,0.081942);(179.1,0.166098);(180.1,0.015503);(181.1,0.057581);(182.1,0.23143);(183.1,0.166098);(184.1,0.548124);(185.1,0.266865);(186.1,1.62887);(187.1,0.285689);(188.4,0.945653);(189.4,0.135093);(190.4,0.187137);(191.4,0.105196);(192.4,0.125127);(193.4,0.005537);(194.4,0.015503);(195.0,0.089693);(196.0,1.091819);(197.0,0.435177);(198.0,0.284582);(199.0,0.294548);(200.0,0.908004);(201.0,0.647783);(202.05,5.86659);(203.0,1.920096);(204.0,0.503831);(205.0,0.33884);(206.0,0.131771);(207.0,1.548036);(208.0,0.493865);(209.0,0.305621);(210.0,0.143952);(211.0,0.128449);(212.0,0.116269);(213.0,0.099659);(214.0,0.539266);(215.0,0.172742);(216.05,1.69088);(217.1,0.801701);(218.05,8.654826);(219.1,2.107233);(220.1,0.556983);(221.1,0.197103);(222.1,0.146166);(224.1,0.135093);(225.1,0.046508);(226.1,0.024361);(227.1,0.181601);(228.1,0.21925);(229.1,0.046508);(230.1,0.671037);(231.1,0.367631);(232.1,0.52487);(233.1,0.7109);(234.1,0.290118);(235.1,0.121805);(236.1,0.039864);(237.1,0.0454);(238.1,0.161669);(239.1,0.122913);(240.1,0.135093);(241.1,0.037649);(242.1,0.117376);(243.1,0.080834);(244.1,0.857067);(245.1,0.431855);(246.1,0.447358);(247.1,0.179386);(248.1,0.128449);(249.1,0.211498);(250.1,0.050937);(252.1,0.130664);(253.1,0.282367);(254.1,0.105196);(255.1,0.034327);(256.1,0.267972);(257.1,0.112947);(258.1,0.597954);(259.1,0.187137);(260.05,1.868052);(261.1,0.686539);(262.1,0.374275);(263.1,0.122913);(264.1,0.220357);(265.1,0.121805);(266.1,0.064225);(267.1,0.15724);(268.1,0.126235);(269.1,0.084156);(270.1,0.110732);(271.1,0.032112);(272.1,0.205962);(273.1,0.234752);(274.1,1.206981);(275.1,0.725296);(276.1,0.759623);(277.1,0.14063);(278.1,0.108518);(279.1,0.023254);(280.1,0.075298);(281.1,0.436285);(282.1,0.298977);(283.1,0.148381);(284.1,0.09523);(285.1,0.046508);(286.1,0.126235);(287.1,0.130664);(288.1,4.474687);(289.15,2.09616);(290.15,100.0);(291.15,27.503654);(292.15,10.59596);(293.1,2.343093);(294.1,0.38867);(295.1,0.15281);(296.1,0.126235);(297.1,0.046508);(298.1,0.060903);(299.1,0.093015);(300.1,0.084156);(301.1,0.108518);(302.1,0.211498);(303.1,0.167206);(304.1,0.945653);(305.1,0.325553);(306.1,0.344377);(307.1,0.179386);(308.1,0.055366);(309.1,0.10741);(310.1,0.155025);(311.1,0.193781);(313.1,0.066439);(315.1,0.10741);(316.1,0.105196);(317.1,0.183815);(318.1,0.555875);(319.1,0.148381);(320.1,0.391992);(321.1,0.064225);(322.1,0.071976);(323.1,0.050937);(324.1,0.10741);(325.1,0.089693);(326.1,0.096337);(327.1,0.204854);(328.1,0.02879);(329.1,0.096337);(330.1,0.128449);(331.1,0.183815);(332.1,0.170528);(333.1,0.073083);(334.1,0.305621);(335.15,1.895735);(336.1,0.728618);(337.1,0.471719);(338.1,0.161669);(339.1,0.07862);(340.1,0.064225);(341.1,0.337733);(342.1,0.155025);(343.1,0.158347);(344.1,0.060903);(345.1,0.199318);(346.1,0.179386);(347.1,0.193781);(348.1,0.38867);(349.1,0.193781);(350.1,0.135093);(351.1,0.087478);(352.1,0.014395);(353.1,0.170528);(355.1,0.143952);(356.1,0.089693);(357.1,0.285689);(358.1,0.116269);(359.1,0.052044);(360.1,0.15281);(361.1,0.087478);(362.1,0.249147);(363.2,0.184923);(364.2,4.982947);(365.15,1.829295);(366.1,0.686539);(367.1,0.282367);(369.1,0.048722);(370.1,0.101874);(371.1,0.052044);(372.1,0.039864);(373.1,0.043186);(374.1,0.105196);(375.1,0.060903);(377.1,0.213713);(378.1,0.249147);(379.1,0.077513);(380.1,0.063117);(381.1,0.125127);(383.1,0.0908);(384.1,0.108518);(385.1,0.055366);(386.1,0.048722);(387.1,0.003322);(389.1,0.017717);(391.1,0.172742);(392.1,4.84121);(393.1,2.132701);(394.1,0.730832);(395.1,0.187137);(396.1,0.080834);(397.1,0.034327);(399.1,0.011073);(400.1,0.032112);(401.1,0.089693);(402.1,0.048722);(404.1,0.131771);(405.1,0.116269);(406.2,0.662178);(407.15,33.328166);(408.15,10.598175);(409.15,5.851087);(410.2,1.246844);(411.2,0.285689);(412.2,0.149488);(413.2,0.064225);(414.2,0.011073);(415.2,0.029898);(416.2,0.14063);(417.2,0.032112);(418.2,0.098552);(419.2,0.048722);(420.2,0.130664);(421.2,0.034327);(422.2,0.02879);(423.2,0.014395);(424.2,0.050937);(425.2,0.037649);(426.2,0.055366);(427.2,0.068654);(428.2,0.021039);(429.2,0.117376);(430.2,0.042078);(431.2,0.036542);(434.2,0.069761);(435.2,0.112947);(436.2,0.117376);(437.2,0.084156);(438.2,0.039864);(440.2,0.07862);(441.2,0.043186);(443.2,0.006644);(446.2,0.108518);(447.2,0.034327);(448.2,0.046508);(450.2,0.089693);(451.2,0.139523);(452.2,0.110732);(453.2,0.073083);(454.2,0.055366);(455.2,0.003322);(456.2,0.101874);(458.2,0.012181);(459.2,0.0908);(460.2,0.066439);(461.2,0.151703);(462.2,0.024361);(463.2,0.073083);(464.2,0.098552);(465.2,0.075298);(466.2,0.005537);(467.2,0.006644);(468.2,0.064225);(469.2,0.034327);(471.2,0.014395);(472.2,0.110732);(473.2,0.050937);(474.2,0.060903);(475.2,0.117376);(476.2,0.037649);(477.2,0.0454);(478.2,0.135093);(479.2,0.014395);(480.2,0.112947);(481.2,0.131771);(482.2,0.0454);(483.2,0.039864);(484.2,0.098552);(485.2,0.064225);(489.2,0.024361);(490.2,0.015503);(491.2,0.063117);(492.2,0.066439);(494.2,0.121805);(495.2,0.07862);(496.2,0.063117);(498.2,0.026576);(499.2,0.060903)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,0.500501);(86.0,0.2002);(87.0,0.4004);(88.0,0.4004);(89.0,1.401401);(90.0,0.3003);(91.0,0.700701);(92.0,0.2002);(93.0,0.800801);(94.0,0.4004);(95.0,0.4004);(96.0,0.2002);(99.0,0.4004);(100.0,0.600601);(101.0,1.901902);(102.0,0.600601);(103.0,1.201201);(104.0,0.4004);(105.0,1.101101);(106.0,0.1001);(107.0,0.500501);(109.0,0.3003);(110.0,0.1001);(113.0,0.3003);(114.0,0.2002);(115.0,3.403403);(116.0,1.301301);(117.0,2.202202);(118.0,0.700701);(119.0,1.101101);(120.0,0.3003);(121.0,1.101101);(123.0,0.2002);(127.0,0.500501);(128.0,2.902903);(129.0,0.4004);(130.0,1.401401);(131.0,1.701702);(132.0,0.500501);(133.0,2.002002);(134.0,0.4004);(135.0,0.800801);(140.0,0.3003);(141.0,0.700701);(142.0,2.702703);(143.0,1.401401);(144.0,1.201201);(145.0,1.101101);(146.0,2.202202);(147.0,8.108108);(148.0,1.801802);(149.0,1.101101);(150.0,0.3003);(151.0,0.2002);(153.0,0.3003);(154.0,0.700701);(155.0,0.4004);(156.0,1.201201);(157.0,0.600601);(158.0,0.4004);(159.0,1.101101);(160.0,0.700701);(161.0,0.2002);(162.0,0.2002);(163.0,0.1001);(165.0,0.3003);(167.0,0.1001);(168.0,0.3003);(169.0,0.3003);(170.0,1.301301);(171.0,0.700701);(172.0,1.901902);(173.0,0.900901);(174.0,1.501502);(175.0,1.201201);(176.0,0.500501);(177.0,0.3003);(179.0,0.2002);(180.0,0.2002);(181.0,0.1001);(182.0,0.4004);(183.0,0.2002);(184.0,1.301301);(185.0,1.001001);(186.0,4.304304);(187.0,1.301301);(188.0,1.101101);(189.0,1.301301);(190.0,0.2002);(191.0,0.1001);(192.0,0.4004);(193.0,0.500501);(194.0,0.2002);(195.0,0.2002);(196.0,1.601602);(197.0,0.4004);(198.0,0.800801);(199.0,0.500501);(200.0,1.801802);(201.0,1.301301);(202.0,7.707708);(203.0,3.203203);(204.0,0.900901);(205.0,0.3003);(206.0,0.3003);(207.0,0.3003);(208.0,0.3003);(211.0,0.1001);(212.0,0.2002);(213.0,0.2002);(214.0,0.700701);(215.0,0.600601);(216.0,2.702703);(217.0,2.302302);(218.0,1.501502);(219.0,0.800801);(220.0,0.1001);(226.0,0.2002);(227.0,0.1001);(228.0,0.2002);(229.0,0.2002);(230.0,1.401401);(231.0,0.800801);(232.0,0.800801);(233.0,1.101101);(234.0,0.4004);(235.0,0.4004);(237.0,0.1001);(238.0,0.1001);(242.0,0.2002);(243.0,0.2002);(244.0,1.201201);(245.0,0.600601);(246.0,0.4004);(247.0,0.4004);(248.0,0.2002);(249.0,0.2002);(256.0,0.1001);(257.0,0.2002);(258.0,0.900901);(259.0,0.4004);(260.0,3.703704);(261.0,1.701702);(262.0,0.600601);(263.0,0.1001);(264.0,0.1001);(272.0,0.3003);(273.0,0.4004);(274.0,1.701702);(275.0,1.001001);(276.0,1.101101);(278.0,0.3003);(280.0,0.1001);(286.0,0.3003);(287.0,0.3003);(288.0,6.206206);(289.0,3.303303);(290.0,100.0);(291.0,28.828829);(292.0,10.710711);(293.0,2.202202);(294.0,0.4004);(296.0,0.1001);(297.0,0.1001);(301.0,0.1001);(302.0,0.1001);(304.0,0.900901);(305.0,0.2002);(306.0,0.3003);(307.0,0.1001);(309.0,0.1001);(317.0,0.1001);(318.0,0.3003);(319.0,0.2002);(327.0,0.1001);(330.0,0.1001);(331.0,0.1001);(333.0,0.1001);(334.0,0.2002);(335.0,0.1001);(336.0,0.1001);(341.0,0.1001);(345.0,0.1001);(348.0,0.2002);(349.0,0.2002);(350.0,0.1001);(352.0,0.1001);(353.0,0.1001);(356.0,0.1001);(360.0,0.1001);(361.0,0.1001);(362.0,0.1001);(363.0,0.2002);(364.0,2.402402);(365.0,1.901902);(366.0,1.001001);(367.0,0.4004);(376.0,0.2002);(378.0,0.1001);(379.0,0.1001);(391.0,0.3003);(392.0,3.303303);(393.0,1.801802);(394.0,0.800801);(395.0,0.2002);(404.0,0.1001);(406.0,1.701702);(407.0,17.317317);(408.0,8.708709);(409.0,3.903904);(410.0,1.301301);(411.0,0.3003);(459.0,0.1001);(473.0,0.1001)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.014);(71.0,0.013);(72.0,0.036);(76.0,0.028);(77.0,0.042);(78.0,0.006);(79.0,0.006);(80.0,0.002);(81.0,0.003);(82.0,0.002);(83.0,0.015);(84.0,0.012);(85.0,0.009);(86.0,0.004);(87.0,0.011);(88.0,0.006);(89.0,0.022);(90.0,0.005);(91.0,0.011);(92.0,0.003);(93.0,0.01);(94.0,0.004);(95.0,0.006);(96.0,0.003);(97.0,0.003);(98.0,0.002);(99.0,0.005);(100.0,0.013);(101.0,0.039);(102.0,0.016);(103.0,0.021);(104.0,0.005);(105.0,0.017);(106.0,0.004);(107.0,0.007);(108.0,0.002);(109.0,0.005);(110.0,0.001);(111.0,0.001);(112.0,0.001);(113.0,0.005);(114.0,0.007);(115.0,0.058);(116.0,0.019);(117.0,0.035);(118.0,0.007);(119.0,0.018);(120.0,0.005);(121.0,0.014);(122.0,0.003);(123.0,0.002);(124.0,0.001);(125.0,0.001);(126.0,0.002);(127.0,0.01);(128.0,0.043);(129.0,0.019);(130.0,0.023);(131.0,0.038);(132.0,0.013);(133.0,0.036);(134.0,0.008);(135.0,0.009);(136.0,0.002);(137.0,0.001);(138.0,0.001);(139.0,0.001);(140.0,0.006);(141.0,0.009);(142.0,0.04);(143.0,0.022);(144.0,0.018);(145.0,0.025);(146.0,0.041);(150.0,0.003);(151.0,0.001);(152.0,0.002);(153.0,0.002);(154.0,0.01);(155.0,0.005);(156.0,0.021);(157.0,0.009);(158.0,0.01);(159.0,0.017);(160.0,0.009);(161.0,0.008);(162.0,0.004);(163.0,0.002);(164.0,0.001);(165.0,0.001);(166.0,0.001);(167.0,0.002);(168.0,0.003);(169.0,0.007);(170.0,0.019);(171.0,0.009);(172.0,0.031);(173.0,0.012);(174.0,0.023);(175.0,0.014);(176.0,0.005);(177.0,0.003);(178.0,0.001);(179.0,0.003);(180.0,0.002);(181.0,0.001);(182.0,0.006);(183.0,0.004);(184.0,0.02);(185.0,0.013);(186.0,0.06);(187.0,0.016);(188.0,0.017);(189.0,0.012);(190.0,0.005);(191.0,0.003);(192.0,0.005);(193.0,0.005);(194.0,0.002);(195.0,0.002);(196.0,0.017);(197.0,0.004);(198.0,0.01);(199.0,0.007);(200.0,0.037);(201.0,0.019);(202.0,0.201);(203.0,0.068);(204.0,0.02);(205.0,0.006);(206.0,0.002);(207.0,0.004);(208.0,0.002);(209.0,0.001);(210.0,0.001);(211.0,0.001);(212.0,0.003);(213.0,0.003);(214.0,0.009);(215.0,0.01);(216.0,0.039);(217.0,0.024);(218.0,0.036);(219.0,0.009);(220.0,0.004);(221.0,0.002);(222.0,0.001);(223.0,0.001);(224.0,0.001);(225.0,0.0);(226.0,0.002);(227.0,0.001);(228.0,0.003);(229.0,0.002);(230.0,0.021);(231.0,0.009);(232.0,0.011);(233.0,0.015);(234.0,0.006);(235.0,0.002);(236.0,0.001);(237.0,0.0);(238.0,0.0);(239.0,0.0);(240.0,0.001);(241.0,0.001);(242.0,0.004);(243.0,0.002);(244.0,0.013);(245.0,0.005);(246.0,0.007);(247.0,0.004);(248.0,0.005);(249.0,0.002);(250.0,0.001);(251.0,0.001);(252.0,0.0);(253.0,0.0);(254.0,0.001);(255.0,0.001);(256.0,0.003);(257.0,0.002);(258.0,0.009);(259.0,0.004);(260.0,0.041);(261.0,0.013);(262.0,0.006);(263.0,0.002);(264.0,0.001);(265.0,0.0);(266.0,0.0);(267.0,0.0);(268.0,0.0);(269.0,0.0);(270.0,0.001);(271.0,0.001);(272.0,0.003);(273.0,0.002);(274.0,0.017);(275.0,0.008);(276.0,0.007);(277.0,0.003);(278.0,0.001);(279.0,0.0);(280.0,0.0);(281.0,0.0);(282.0,0.0);(283.0,0.0);(284.0,0.0);(285.0,0.0);(286.0,0.002);(287.0,0.002);(288.0,0.051);(289.0,0.023);(290.0,1.0);(291.0,0.29);(292.0,0.114);(293.0,0.021);(294.0,0.004);(295.0,0.001);(296.0,0.001);(297.0,0.0);(298.0,0.0);(299.0,0.0);(300.0,0.0);(301.0,0.0);(302.0,0.002);(303.0,0.001);(304.0,0.009);(305.0,0.003);(306.0,0.003);(307.0,0.001);(308.0,0.001);(309.0,0.0);(310.0,0.0);(311.0,0.0);(312.0,0.0);(313.0,0.0);(314.0,0.0);(315.0,0.0);(316.0,0.001);(317.0,0.002);(318.0,0.004);(319.0,0.002);(320.0,0.002);(321.0,0.001);(322.0,0.0);(323.0,0.0);(324.0,0.0);(325.0,0.0);(326.0,0.0);(327.0,0.0);(328.0,0.0);(329.0,0.0);(330.0,0.0);(331.0,0.0);(332.0,0.001);(333.0,0.001);(334.0,0.004);(335.0,0.002);(336.0,0.001);(337.0,0.001);(338.0,0.001);(339.0,0.001);(340.0,0.001);(341.0,0.001);(342.0,0.001);(343.0,0.0);(344.0,0.001);(345.0,0.0);(346.0,0.001);(347.0,0.001);(348.0,0.003);(349.0,0.002);(350.0,0.001);(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);(358.0,0.001);(359.0,0.0);(360.0,0.001);(361.0,0.0);(362.0,0.001);(363.0,0.002);(364.0,0.03);(365.0,0.018);(366.0,0.009);(367.0,0.003);(368.0,0.001);(369.0,0.001);(370.0,0.001);(371.0,0.0);(372.0,0.0);(373.0,0.001);(374.0,0.001);(375.0,0.001);(376.0,0.001);(377.0,0.001);(378.0,0.001);(379.0,0.001);(380.0,0.0);(381.0,0.0);(382.0,0.0);(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);(391.0,0.001);(392.0,0.034);(393.0,0.014);(394.0,0.006);(395.0,0.002);(396.0,0.0);(401.0,0.0);(402.0,0.0);(403.0,0.0);(404.0,0.0);(405.0,0.001);(406.0,0.01);(407.0,0.223);(408.0,0.084);(409.0,0.039);(410.0,0.01);(411.0,0.002);(412.0,0.0);(413.0,0.0);(414.0,0.0);(415.0,0.0);(416.0,0.0);(417.0,0.0);(418.0,0.0);(419.0,0.0);(421.0,0.0);(431.0,0.0);(432.0,0.0);(433.0,0.0);(434.0,0.0);(435.0,0.0);(449.0,0.0);(450.0,0.0);(451.0,0.0);(452.0,0.0);(453.0,0.0);(454.0,0.0);(455.0,0.0);(467.0,0.0);(468.0,0.0);(469.0,0.0);(470.0,0.0);(480.0,0.0);(481.0,0.0);(483.0,0.0);(484.0,0.0);(487.0,0.0);(489.0,0.0);(491.0,0.0);(500.0,0.0);(503.0,0.0);(504.0,0.0);(506.0,0.0);(507.0,0.0);(509.0,0.0);(511.0,0.0);(522.0,0.0);(524.0,0.0);(526.0,0.0);(542.0,0.0);(546.0,0.0);(550.0,0.0);(552.0,0.0);(558.0,0.0);(559.0,0.0);(560.0,0.0);(562.0,0.0);(566.0,0.0);(570.0,0.0);(572.0,0.0);(578.0,0.0);(586.0,0.0);(597.0,0.0);(598.0,0.0);(599.0,0.0)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(77.0,0.041);(79.0,0.003);(86.0,0.006);(89.0,0.003);(103.0,0.011);(115.0,0.017);(122.0,0.006);(128.0,0.017);(129.0,0.04);(130.0,0.003);(143.0,0.007);(144.0,0.008);(146.0,0.048);(161.0,0.001);(174.0,0.007);(188.0,0.051);(202.0,0.037);(203.0,0.027);(216.0,0.012);(217.0,0.004);(218.0,1.0);(219.0,0.167);(220.0,0.045);(269.0,0.001);(291.0,0.006);(292.0,0.006);(293.0,0.001);(320.0,0.015);(335.0,0.115);(336.0,0.023);(337.0,0.002);(379.0,0.001);(382.0,0.001);(452.0,0.002)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,0.600601);(86.0,0.2002);(87.0,0.700701);(88.0,0.4004);(89.0,1.501502);(90.0,0.2002);(91.0,0.700701);(92.0,0.2002);(93.0,0.800801);(94.0,0.2002);(95.0,0.3003);(96.0,0.1001);(97.0,0.1001);(98.0,0.1001);(99.0,0.3003);(100.0,0.900901);(101.0,2.702703);(102.0,1.001001);(103.0,1.501502);(104.0,0.3003);(105.0,1.101101);(106.0,0.2002);(107.0,0.4004);(108.0,0.1001);(109.0,0.2002);(113.0,0.3003);(114.0,0.3003);(115.0,4.004004);(116.0,1.501502);(117.0,2.702703);(118.0,0.4004);(119.0,1.201201);(120.0,0.3003);(121.0,0.900901);(122.0,0.1001);(123.0,0.1001);(127.0,0.600601);(128.0,2.802803);(129.0,1.201201);(130.0,1.501502);(131.0,2.702703);(132.0,0.800801);(133.0,2.602603);(134.0,0.500501);(135.0,0.600601);(136.0,0.1001);(140.0,0.3003);(141.0,0.500501);(142.0,2.702703);(143.0,1.401401);(144.0,1.201201);(145.0,1.601602);(146.0,2.702703);(147.0,10.31031);(148.0,1.901902);(149.0,1.101101);(150.0,0.1001);(154.0,0.600601);(155.0,0.3003);(156.0,1.401401);(157.0,0.500501);(158.0,0.600601);(159.0,1.101101);(160.0,0.600601);(161.0,0.500501);(162.0,0.2002);(163.0,0.1001);(165.0,0.1001);(167.0,0.1001);(168.0,0.1001);(169.0,0.4004);(170.0,1.401401);(171.0,0.500501);(172.0,2.102102);(173.0,0.800801);(174.0,1.601602);(175.0,0.900901);(176.0,0.3003);(177.0,0.1001);(179.0,0.2002);(180.0,0.1001);(182.0,0.4004);(183.0,0.2002);(184.0,1.401401);(185.0,0.900901);(186.0,4.504505);(187.0,1.101101);(188.0,1.101101);(189.0,0.900901);(190.0,0.3003);(191.0,0.1001);(192.0,0.3003);(193.0,0.3003);(194.0,0.1001);(195.0,0.1001);(196.0,1.101101);(197.0,0.3003);(198.0,0.600601);(199.0,0.4004);(200.0,2.602603);(201.0,1.301301);(202.0,13.813814);(203.0,4.604605);(204.0,1.301301);(205.0,0.3003);(206.0,0.1001);(207.0,0.3003);(208.0,0.1001);(212.0,0.2002);(213.0,0.1001);(214.0,0.600601);(215.0,0.600601);(216.0,2.902903);(217.0,1.601602);(218.0,1.901902);(219.0,0.500501);(220.0,0.2002);(221.0,0.1001);(226.0,0.1001);(228.0,0.2002);(229.0,0.1001);(230.0,1.701702);(231.0,0.600601);(232.0,0.800801);(233.0,1.201201);(234.0,0.4004);(235.0,0.1001);(242.0,0.3003);(243.0,0.1001);(244.0,1.001001);(245.0,0.3003);(246.0,0.500501);(247.0,0.2002);(248.0,0.3003);(249.0,0.1001);(256.0,0.2002);(257.0,0.1001);(258.0,0.700701);(259.0,0.3003);(260.0,3.603604);(261.0,1.001001);(262.0,0.500501);(263.0,0.1001);(272.0,0.3003);(273.0,0.2002);(274.0,1.901902);(275.0,0.800801);(276.0,0.800801);(277.0,0.2002);(278.0,0.1001);(286.0,0.1001);(287.0,0.2002);(288.0,5.105105);(289.0,3.003003);(290.0,100.0);(291.0,28.028028);(292.0,10.710711);(293.0,2.002002);(294.0,0.3003);(302.0,0.1001);(304.0,0.800801);(305.0,0.2002);(306.0,0.2002);(317.0,0.1001);(318.0,0.3003);(319.0,0.1001);(320.0,0.1001);(334.0,0.3003);(346.0,0.1001);(348.0,0.2002);(349.0,0.1001);(362.0,0.1001);(363.0,0.2002);(364.0,3.003003);(365.0,1.601602);(366.0,0.700701);(367.0,0.2002);(378.0,0.1001);(391.0,0.3003);(392.0,3.303303);(393.0,1.501502);(394.0,0.600601);(395.0,0.1001);(406.0,1.901902);(407.0,17.517518);(408.0,8.008008);(409.0,3.403403);(410.0,1.001001);(411.0,0.2002)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,0.500501);(86.0,0.3003);(87.0,1.001001);(88.0,0.700701);(89.0,4.304304);(90.0,2.502503);(91.0,2.302302);(92.0,0.3003);(93.0,0.700701);(94.0,0.2002);(95.0,0.3003);(96.0,0.1001);(98.0,0.1001);(99.0,0.2002);(100.0,0.500501);(101.0,3.803804);(102.0,5.005005);(103.0,2.802803);(104.0,0.4004);(105.0,0.700701);(106.0,0.2002);(107.0,0.3003);(108.0,0.1001);(109.0,0.1001);(113.0,0.2002);(114.0,0.600601);(115.0,5.105105);(116.0,2.402402);(117.0,4.104104);(118.0,1.501502);(119.0,0.800801);(120.0,0.2002);(121.0,0.500501);(127.0,0.800801);(128.0,6.406406);(129.0,7.807808);(130.0,3.103103);(131.0,1.101101);(132.0,0.600601);(133.0,1.401401);(134.0,0.4004);(135.0,0.500501);(136.0,0.1001);(140.0,0.3003);(141.0,0.700701);(142.0,3.703704);(143.0,3.103103);(144.0,3.003003);(145.0,2.002002);(146.0,8.708709);(147.0,4.904905);(148.0,1.001001);(149.0,0.600601);(150.0,0.1001);(153.0,0.3003);(154.0,0.4004);(155.0,0.1001);(156.0,1.101101);(157.0,0.3003);(158.0,0.900901);(159.0,0.600601);(160.0,1.201201);(161.0,0.4004);(162.0,0.600601);(163.0,0.2002);(169.0,0.1001);(170.0,1.701702);(171.0,0.4004);(172.0,2.302302);(173.0,0.800801);(174.0,1.801802);(175.0,0.700701);(176.0,0.3003);(177.0,0.1001);(182.0,0.1001);(184.0,0.700701);(185.0,1.101101);(186.0,2.102102);(187.0,0.700701);(188.0,9.109109);(189.0,1.601602);(190.0,0.700701);(191.0,0.2002);(198.0,0.1001);(200.0,1.001001);(201.0,0.500501);(202.0,7.607608);(203.0,5.205205);(204.0,1.701702);(205.0,0.4004);(206.0,0.1001);(214.0,0.2002);(215.0,0.2002);(216.0,3.603604);(217.0,2.502503);(218.0,100.0);(219.0,19.81982);(220.0,5.405405);(221.0,0.700701);(230.0,0.4004);(231.0,0.1001);(232.0,0.800801);(233.0,0.2002);(234.0,0.3003);(245.0,0.2002);(246.0,0.4004);(247.0,0.1001);(248.0,0.2002);(260.0,0.4004);(261.0,0.1001);(262.0,0.4004);(263.0,0.1001);(264.0,0.1001);(274.0,0.600601);(275.0,0.2002);(276.0,1.801802);(277.0,0.700701);(278.0,0.2002);(290.0,1.501502);(291.0,1.301301);(292.0,3.203203);(293.0,1.101101);(294.0,0.4004);(304.0,0.1001);(306.0,0.1001);(319.0,0.1001);(320.0,3.803804);(321.0,1.101101);(322.0,0.4004);(334.0,0.600601);(335.0,15.915916);(336.0,4.804805);(337.0,1.801802);(338.0,0.3003)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,3.303286908);(53.00219012,1.604958479);(102.033823,1.462234189);(104.0494722,2.019543649);(107.0365617,2.375508915);(116.0494722,3.720424204);(118.0651214,4.964591856);(119.0365617,1.345623164);(119.0491377,1.92740378);(121.0158266,2.112828355);(131.0365617,2.575192149);(132.0443863,3.071768311);(137.047125,1.405357105);(143.0365617,1.721309704);(144.0443863,2.89884844);(145.0522109,7.479848443);(146.0600355,11.61845424);(147.0314758,1.575121687);(147.0678601,6.84501295);(149.047125,1.929462252);(161.047125,1.380430438);(162.0549496,2.814000852);(163.0389659,2.292182471);(163.0627742,1.610766064);(164.0467905,3.024631872);(173.047125,4.643796284);(174.0549496,3.976159561);(175.0263899,1.557078507);(176.0342145,1.536722178);(190.0498637,1.48019066);(191.0576883,9.727262333)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,1.264033787);(44.99710422,3.13705073);(71.03115062,0.8698506501);(73.04679982,13.38056322);(74.04796012,1.144924435);(100.0576976,0.8909505971);(218.0995593,2.025430353);(219.0709996,0.8254930281);(222.0944734,0.768442126);(234.0944734,1.657460822);(248.0737383,2.194306319);(261.0815629,1.15609284);(262.0893875,4.560434138);(263.0917249,0.9273950097);(263.0972121,2.578181476);(264.1050367,2.228300277);(274.1077847,1.83799878);(275.1156093,0.7713119612);(276.1234339,3.065270985);(277.1252938,0.8133244935);(289.1312585,1.083316531);(290.1390831,2.317930587);(291.1469077,0.9285843959);(302.1026988,0.8663888616);(307.1054375,0.9121055526);(318.1339972,1.91880458);(319.1054375,1.061678753);(320.1132621,4.924906375);(321.1151888,1.365573066);(334.1289113,0.7395899255);(335.1367359,1.400031483)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(43.98927962,0.8521382698);(44.99710422,3.212237593);(107.0365617,2.243221125);(108.0443863,1.092960876);(118.0651214,1.114422035);(119.0365617,1.113229);(121.0158266,0.9988754476);(121.0522109,0.9943131479);(131.0365617,1.695626652);(132.0443863,3.349584469);(143.0365617,1.558351889);(144.0443863,3.722179968);(145.0522109,7.712055479);(146.0553789,0.8162962231);(146.0600355,17.39545664);(147.0314758,1.030086008);(147.0632079,1.843862744);(147.0678601,5.245481787);(149.047125,0.8363055722);(162.0549496,1.6254214);(163.0263899,0.7983677679);(163.0389659,1.005946463);(163.0627742,1.330153106);(164.0467905,0.9299748745);(173.047125,2.805135332);(174.0549496,1.370520458);(175.0263899,0.9703135567);(176.0342145,0.9538348186);(189.0420391,0.9451199597);(190.0498637,1.029659664);(191.0576883,5.354071894)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(43.98927962,0.8521382698);(44.99710422,3.212237593);(107.0365617,2.243221125);(108.0443863,1.092960876);(118.0651214,1.114422035);(119.0365617,1.113229);(121.0158266,0.9988754476);(121.0522109,0.9943131479);(131.0365617,1.695626652);(132.0443863,3.349584469);(143.0365617,1.558351889);(144.0443863,3.722179968);(145.0522109,7.712055479);(146.0553789,0.8162962231);(146.0600355,17.39545664);(147.0314758,1.030086008);(147.0632079,1.843862744);(147.0678601,5.245481787);(149.047125,0.8363055722);(162.0549496,1.6254214);(163.0263899,0.7983677679);(163.0389659,1.005946463);(163.0627742,1.330153106);(164.0467905,0.9299748745);(173.047125,2.805135332);(174.0549496,1.370520458);(175.0263899,0.9703135567);(176.0342145,0.9538348186);(189.0420391,0.9451199597);(190.0498637,1.029659664);(191.0576883,5.354071894)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(57.01550142,1.18527727);(59.03115062,1.082906882);(71.03115062,1.296295175);(72.03897522,0.7322085351);(73.01041552,1.108261279);(73.04679982,10.26919069);(74.04796012,0.8786959977);(74.05462442,1.060505577);(75.02606472,3.296897194);(75.06244902,1.015034014);(89.04171392,4.819638514);(90.04953852,1.983061111);(91.05736312,1.680254615);(107.0365617,0.7085703888);(108.0443863,0.6676072379);(117.036628,2.186854651);(132.0443863,1.632797329);(144.0443863,2.104970992);(145.0522109,1.96740847);(146.0600355,15.57231765);(147.0632079,1.650615845);(147.0678601,2.145442346);(148.0756847,1.85972548);(174.0549496,4.738878058);(190.0498637,1.889339395);(191.0576883,1.304623472);(234.0944734,0.9340210997);(247.0659137,0.7494304268);(248.0737383,2.625699417);(262.0893875,0.6985179611);(263.0972121,1.149908488)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(26.00252462,1.655988115);(28.01817382,1.389482354);(44.99710422,2.086628036);(71.03115062,0.8743612968);(73.04679982,9.992214324);(74.04796012,0.8549961726);(146.0600355,1.936226558);(147.0314758,1.173998657);(149.047125,0.7982739567);(150.0549496,0.9493463775);(160.0393004,0.8513873627);(161.047125,0.8164977674);(162.0549496,1.790763896);(190.0498637,2.94107991);(191.0576883,2.395856587);(192.0655129,1.553973224);(202.0682609,1.596327695);(204.0839101,3.15427849);(216.0839101,0.9179032683);(217.0917347,1.22616729);(218.0995593,2.450674591);(219.1073839,1.051040529);(230.063175,0.9401225852);(235.0659137,0.8166663827);(236.0863143,0.8940203363);(246.0944734,2.17194353);(247.0659137,1.207369719);(248.0737383,4.052403297);(249.0760101,0.7775053471);(262.0893875,0.837365286);(263.0972121,1.591530244)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,2.376652704);(71.03115062,1.486230499);(73.04679982,10.80307079);(74.04796012,0.9243781088);(75.06244902,0.9838469727);(119.0491377,1.177937125);(146.0600355,1.492191384);(163.0389659,2.194431096);(164.0467905,1.009660613);(177.0604363,1.190536286);(178.0682609,1.009998397);(179.0760855,1.267124739);(190.0498637,3.154003376);(190.1046452,1.426891923);(191.0576883,1.801183366);(192.0655129,1.318210156);(202.0682609,1.218140413);(203.0760855,1.024988173);(204.0839101,2.613093704);(217.0917347,2.454048914);(218.0995593,5.362230417);(219.1018298,1.026400687);(219.1073839,2.269969347);(234.0944734,1.631937946);(235.102298,0.908659323);(245.0866488,1.960871311);(246.0944734,2.277535103);(247.0659137,1.279519548);(248.0737383,3.036083468);(262.0893875,1.220462757);(263.0972121,3.0757789)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(57.01550142,0.709751111);(71.03115062,1.245095919);(72.03897522,0.7018576783);(73.01041552,1.108614514);(73.04679982,12.89089356);(74.04796012,1.103025246);(75.02606472,3.346477031);(89.04171392,4.628369583);(90.04953852,1.899092609);(91.05736312,1.613890265);(117.036628,1.325256597);(202.0682609,0.9526971108);(204.0839101,1.996380555);(217.0917347,1.435790907);(218.0995593,13.42716289);(219.1018298,2.570133721);(219.1073839,1.470217771);(220.0992097,0.6972895708);(220.1152085,1.624210466);(246.0944734,4.131440842);(247.0968073,0.8386074407);(261.0815629,0.9111177783);(262.0893875,3.069321461);(263.0972121,2.1296026);(264.1050367,1.20444332);(292.118348,1.042481222);(306.1339972,0.7969432606);(319.1054375,0.9403239891);(320.1132621,3.653853411);(321.1151888,1.013136784);(335.1367359,0.9491383625)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,1.264033787);(44.99710422,3.13705073);(71.03115062,0.8698506501);(73.04679982,13.38056322);(74.04796012,1.144924435);(100.0576976,0.8909505971);(218.0995593,2.025430353);(219.0709996,0.8254930281);(222.0944734,0.768442126);(234.0944734,1.657460822);(248.0737383,2.194306319);(261.0815629,1.15609284);(262.0893875,4.560434138);(263.0917249,0.9273950097);(263.0972121,2.578181476);(264.1050367,2.228300277);(274.1077847,1.83799878);(275.1156093,0.7713119612);(276.1234339,3.065270985);(277.1252938,0.8133244935);(289.1312585,1.083316531);(290.1390831,2.317930587);(291.1469077,0.9285843959);(302.1026988,0.8663888616);(307.1054375,0.9121055526);(318.1339972,1.91880458);(319.1054375,1.061678753);(320.1132621,4.924906375);(321.1151888,1.365573066);(334.1289113,0.7395899255);(335.1367359,1.400031483)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,0.8903954566);(57.01550142,0.9696829119);(57.06987282,1.838122817);(59.03115062,2.693361351);(73.01041552,2.29198976);(75.02606472,8.054528515);(76.03388932,0.7213871566);(77.04171392,2.193524822);(103.0209788,1.077389931);(108.0443863,0.7633664465);(115.0937474,1.147066232);(117.0730123,1.655687455);(131.0886615,1.776818641);(132.0443863,1.237321497);(144.0443863,1.271675062);(145.0522109,1.206863827);(146.0600355,11.0435778);(147.0632079,1.170583911);(147.0678601,1.750719513);(148.0756847,2.229128327);(174.0549496,5.528181719);(190.0498637,2.466370928);(191.0576883,1.104891694);(192.0655129,2.323396697);(220.0788242,0.9608613065);(234.0580891,0.8579764748);(248.0737383,3.467290163);(249.0760101,0.6652439167);(249.0815629,1.369433688);(250.0893875,0.8241722242);(290.1206859,1.132511622)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(26.00252462,1.667312734);(28.01817382,1.641787578);(30.03382302,0.8460847798);(44.99710422,3.029422532);(47.01275342,1.152883254);(55.05422362,0.9916754591);(57.06987282,2.076149166);(59.03115062,1.764010044);(75.02606472,1.38582);(111.0260647,0.8100512243);(115.0937474,0.847078198);(148.0393004,0.7962903297);(150.0549496,1.007450764);(162.0549496,1.615209316);(174.0549496,0.9504346556);(188.0526117,0.7927354838);(190.0498637,4.954869048);(191.0576883,3.423905989);(192.0655129,4.175020365);(202.0682609,2.620935971);(204.0839101,3.844142498);(221.0628405,0.8860943568);(230.063175,1.012827278);(234.0580891,1.592941252);(248.0737383,4.704175835);(249.0760101,0.9025562356);(249.0815629,1.571575705);(250.0893875,1.577458837);(260.1465069,0.939456186);(289.1128613,0.7672763707);(290.1206859,2.504586055)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.03857442,2.087583373);(44.99710422,1.903303139);(47.01275342,0.7453780639);(55.05422362,1.97298697);(56.06204822,1.194980006);(57.06987282,5.564257966);(59.03115062,1.435550777);(115.0937474,1.275227796);(163.0389659,1.899267012);(164.0467905,1.628222485);(165.0546151,0.8658511418);(190.0498637,3.746122978);(191.0576883,2.729413935);(192.0655129,2.375115212);(202.0682609,1.323003793);(204.0839101,3.242806692);(232.0788242,1.043894138);(247.0659137,0.8454455469);(248.0737383,13.51652469);(249.0760101,2.593317953);(249.0815629,2.096767234);(250.0737316,0.7582659093);(250.0893875,1.518022852);(259.1386823,0.7177038255);(260.1465069,1.777712477);(276.141421,0.892311623);(287.1335964,0.7629737544);(288.141421,1.097125851);(289.1128613,0.8761343838);(290.1206859,2.102259125);(305.1441597,1.087280146)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,1.061996847);(57.06987282,1.836503962);(59.03115062,0.8731937192);(73.01041552,1.024315137);(75.02606472,3.505551756);(77.04171392,0.9809327074);(115.0937474,2.29158272);(131.0886615,4.350537449);(133.1043107,1.45044812);(202.0682609,1.134674136);(204.0839101,1.512171116);(246.1308577,0.8609888402);(248.0737383,3.702554891);(249.0760101,0.7103824605);(260.1465069,5.129086634);(261.1489546,1.158634508);(276.141421,1.128493791);(288.141421,2.90989708);(304.0819637,1.944701974);(304.1363351,1.479292409);(306.0976129,6.443039825);(306.1519843,1.409437266);(307.0994745,1.712463523);(308.1132621,1.90184158);(348.1445605,1.878412554);(362.1602097,3.11514828);(363.1623028,0.9711813538);(363.1680343,0.8836843052);(364.1758589,1.256335987);(404.2071573,2.040173037);(405.2093837,0.7063951433)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,1.467938679);(57.06987282,3.073916513);(73.01041552,1.438122904);(75.02606472,6.345685244);(77.04171392,1.191739623);(115.0937474,2.616961286);(117.0730123,1.215839135);(131.0886615,1.316435933);(202.0682609,0.8731589272);(204.0839101,0.8660384028);(248.0737383,3.6909115);(260.1465069,7.301654344);(261.1489546,1.649406472);(261.1543315,0.8823451356);(262.1621561,1.434231797);(288.141421,3.658888814);(289.1439143,0.8688533467);(304.0819637,1.489915097);(304.1363351,2.059261281);(305.1441597,0.8936415978);(306.0976129,4.493268912);(306.1519843,2.035578662);(307.0994745,1.194243606);(308.1132621,1.758997081);(334.1652956,1.027139442);(348.1445605,1.227092011);(362.1602097,3.259746677);(363.1623028,1.016261476);(363.1680343,1.125268397);(364.1758589,1.275145953);(404.2071573,1.80699149)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,0.8697039791);(27.02292522,1.058894608);(44.99710422,2.618284754);(47.01275342,0.8817782113);(55.05422362,1.549375271);(57.06987282,3.789656008);(59.08552202,0.8490539192);(115.0937474,2.26833844);(248.0737383,4.24118957);(249.0760101,0.8137264055);(260.1465069,0.9312727731);(276.141421,1.13134735);(304.0819637,1.691405073);(304.1363351,3.372583859);(305.1388311,0.8021307007);(305.1441597,0.9312446478);(306.0976129,5.749934914);(306.1519843,2.759690178);(307.0994745,1.528246615);(308.1132621,2.20815515);(316.1547323,1.658719881);(318.1703815,3.08323593);(319.1724222,0.9244070138);(348.1445605,2.057573394);(362.1602097,4.130003603);(363.1623028,1.287573538);(363.1680343,1.244533266);(364.1758589,1.828816386);(403.1993327,0.8258808213);(404.2071573,2.765056516);(405.2093837,0.9573807999)
LC-MS/MS	Quattro_QQQ	Positive	low	View Spectrum	(145.996,100.0);(191.948,36.538)
LC-MS/MS	Quattro_QQQ	Positive	med	View Spectrum	(91.1,9.511);(117.911,15.965);(119.23,7.813);(128.006,2.208);(145.965,100.0)
LC-MS/MS	Quattro_QQQ	Positive	high	View Spectrum	(65.172,27.876);(77.18,12.002);(78.343,4.369);(89.109,3.706);(91.061,100.0);(101.109,12.389);(104.123,5.642);(116.919,40.265);(118.129,26.549);(119.129,12.445);(127.983,8.241);(132.964,5.531);(145.808,41.593)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(129.6,0.001001001);(130.3,0.002002002);(143.7,0.005005005);(146.1,0.1381381381);(148.5,0.001001001);(156.9,0.1841841842);(190.2,1.0)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(45.3,0.006006006);(59.1,0.009009009);(129.6,0.007007007);(129.9,0.01001001);(130.9,0.031031031);(144.1,0.3223223223);(146.3,1.0);(157.2,0.6526526527);(190.5,0.024024024)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(46.1,0.008008008);(58.9,0.01001001);(106.3,0.006006006);(130.6,0.029029029);(144.0,1.0);(145.9,0.1521521522);(157.3,0.1441441441)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(116.2,0.0890890891);(131.2,0.0630630631);(144.0,1.0);(145.9,0.01001001)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(116.1,0.3823823824);(144.1,1.0)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(59.1,0.004004004);(62.8,0.006006006);(67.6,0.003003003);(71.0,0.02002002);(73.1,0.006006006);(77.8,0.1491491491);(80.9,0.005005005);(82.1,0.008008008);(82.9,0.006006006);(83.5,0.004004004);(98.9,0.0770770771);(100.9,0.0550550551);(105.9,0.007007007);(110.0,0.007007007);(110.5,0.01001001);(112.8,0.013013013);(113.9,0.004004004);(115.1,0.015015015);(116.8,0.0590590591);(118.9,0.013013013);(124.0,0.007007007);(132.1,0.025025025);(132.4,0.005005005);(134.0,0.4874874875);(138.2,0.0540540541);(139.1,0.024024024);(142.0,0.01001001);(143.0,0.0730730731);(146.0,0.011011011);(156.3,0.0680680681);(157.0,0.0990990991);(160.1,0.019019019);(161.0,0.005005005);(174.3,0.016016016);(175.2,1.0);(192.3,0.1971971972)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(57.4,0.049049049);(58.9,0.013013013);(61.0,0.026026026);(63.2,0.028028028);(68.9,0.026026026);(69.2,0.013013013);(71.1,0.0650650651);(72.9,0.01001001);(74.8,0.039039039);(78.1,0.039039039);(83.2,0.0570570571);(85.3,0.026026026);(87.9,0.028028028);(95.1,0.034034034);(96.9,0.0520520521);(99.0,0.041041041);(99.3,0.016016016);(100.8,0.1681681682);(105.9,0.028028028);(106.9,0.018018018);(111.2,0.1941941942);(112.9,0.034034034);(115.1,0.1111111111);(117.1,0.023023023);(119.2,0.0520520521);(121.0,0.0750750751);(121.4,0.021021021);(122.1,0.031031031);(124.2,0.021021021);(129.0,0.016016016);(131.3,0.018018018);(132.3,0.008008008);(134.0,1.0);(138.9,0.0520520521);(143.2,0.2152152152);(146.1,0.1041041041);(155.9,0.018018018);(157.0,0.1531531532);(175.0,0.7537537538);(188.2,0.016016016);(192.1,0.0980980981)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(30.7,0.012012012);(43.1,0.039039039);(55.2,0.0590590591);(57.5,0.0550550551);(59.0,0.039039039);(68.9,0.0980980981);(70.4,0.031031031);(70.9,0.0550550551);(73.3,0.0790790791);(78.7,0.012012012);(80.4,0.031031031);(83.4,0.1221221221);(87.9,0.047047047);(90.7,0.0670670671);(91.7,0.0510510511);(95.3,0.028028028);(97.1,0.0710710711);(100.8,0.047047047);(105.0,0.2122122122);(111.2,0.0900900901);(115.3,0.0670670671);(116.8,0.012012012);(119.0,0.2082082082);(131.2,0.028028028);(133.5,0.031031031);(133.9,1.0);(142.2,0.1421421421);(146.0,0.0940940941);(157.3,0.1461461461);(175.1,0.2122122122)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(20.4,0.027027027);(40.7,0.037037037);(54.9,0.1371371371);(65.1,0.0820820821);(66.8,0.027027027);(68.9,0.1371371371);(70.3,0.037037037);(72.9,0.1191191191);(79.3,0.0920920921);(87.8,0.0920920921);(91.3,0.2382382382);(91.9,0.6326326326);(105.2,0.2752752753);(107.3,0.1191191191);(115.1,0.037037037);(117.2,0.1191191191);(119.1,0.3213213213);(131.1,0.037037037);(131.7,0.018018018);(134.0,1.0);(141.0,0.0550550551);(142.3,0.1741741742)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(55.4,0.3183183183);(65.2,0.3183183183);(65.7,0.1821821822);(72.7,0.1361361361);(79.3,0.1141141141);(80.1,0.0680680681);(91.0,0.6816816817);(92.0,1.0);(103.2,0.0910910911);(105.2,0.3863863864);(107.2,0.1141141141);(117.3,0.2272272272);(128.4,0.0680680681);(134.3,0.2722722723);(141.5,0.1821821822)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(129.6,0.14881);(130.3,0.208333);(143.7,0.505952);(146.1,13.839286);(148.5,0.14881);(156.9,18.392857);(190.2,100.0)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(45.3,0.590842);(59.1,0.886263);(129.6,0.738552);(129.9,1.033973);(130.9,3.10192);(144.1,32.200886);(146.3,100.0);(157.2,65.288035);(190.5,2.363368)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(46.1,0.823045);(58.9,1.028807);(106.3,0.617284);(130.6,2.880658);(144.0,100.0);(145.9,15.226337);(157.3,14.403292)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(116.2,8.940397);(131.2,6.291391);(144.0,100.0);(145.9,0.993377)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(116.1,38.235294);(144.1,100.0)
LC-MS/MS	Not Available	negative	Not Available	View Spectrum	(68.99688,0.137343);(70.734901,0.160743);(71.012329,1.952256);(72.555168,0.299311);(74.154274,0.18312);(82.255135,0.145054);(92.048798,0.151796);(94.028404,2.485743);(99.347839,0.139384);(104.049255,1.12831);(105.033119,0.287458);(106.028259,0.173943);(106.064865,0.253478);(108.044235,0.260145);(110.198128,0.1582);(116.049294,3.77874);(118.028427,0.243927);(120.04409,2.018677);(122.059746,2.169137);(130.028641,0.785147);(131.036423,3.043703);(132.044266,10.65155);(133.028275,7.876626);(133.04834,0.347135);(134.05986,0.181278);(144.044357,75.005273);(145.049057,3.622859);(146.060043,100.0);(147.031143,0.260491);(147.063553,5.059246);(148.03923,5.838627);(149.041641,0.183082);(150.054718,1.932261);(152.245834,0.167753);(159.031586,3.332318);(160.039383,64.210646);(161.043137,3.089247);(162.018677,0.782426);(162.043091,0.252736);(173.034744,0.321428);(178.050247,1.990449);(189.022064,0.258291);(190.013535,1.327431);(190.050415,5.41243);(191.054779,0.317199);(191.107132,1.305722);(204.028152,0.478279)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(59.057,1.49541);(60.06,0.85852);(145.94,0.67069);(146.06,100.0);(147.064,1.53597);(192.065,48.38242);(192.174,2.7494);(193.069,0.81796)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(118.07,2.07017);(119.052,2.03252);(146.06,100.0);(147.062,2.99258);(192.074,0.42955)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(39.022,0.48728);(41.033,0.43659);(53.031,0.34189);(58.074,0.30413);(65.034,3.75469);(67.057,0.47705);(75.022,0.52816);(77.041,1.35294);(78.045,0.81227);(79.046,0.38715);(80.013,0.30413);(81.072,0.44139);(82.08,0.28869);(89.04,0.37276);(91.054,45.6821);(92.068,0.97142);(95.045,0.38527);(101.042,1.17334);(102.03,0.34773);(103.052,1.77013);(104.047,0.67126);(105.055,0.61619);(106.063,0.22111);(116.053,3.29579);(117.059,20.20859);(118.067,35.85732);(119.052,25.40676);(120.05,1.81936);(128.05,9.48686);(129.054,1.61848);(130.048,0.82478);(133.051,2.25073);(134.072,0.40029);(144.022,0.5776);(144.045,1.02795);(145.045,0.6529);(145.941,0.4781);(146.06,100.0);(147.064,2.39257);(148.032,0.59011);(168.933,0.27326)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(39.027,0.67202);(41.037,1.81104);(43.054,0.44219);(51.024,2.33811);(52.022,0.53056);(53.011,0.50926);(55.021,0.93643);(56.068,0.27003);(59.049,0.2547);(63.027,1.3891);(65.038,70.24101);(66.038,1.7789);(67.044,0.57981);(70.968,0.59343);(72.927,0.89277);(75.022,7.87985);(77.038,10.5868);(78.044,5.39294);(79.042,1.21516);(89.039,5.52567);(90.045,6.5351);(91.056,100.0);(92.057,3.62906);(92.081,0.65176);(93.05,0.71638);(95.056,2.00349);(96.054,1.09151);(101.043,3.71289);(102.046,3.02235);(103.047,0.69787);(104.054,4.88998);(105.049,2.94062);(106.042,0.87321);(116.05,5.50821);(117.059,40.8313);(118.066,19.01502);(119.026,0.47363);(119.052,7.44324);(120.049,1.29445);(128.052,6.52812);(129.049,2.85086);(130.042,1.11806);(133.056,1.16416);(144.054,0.58226);(145.052,1.01886);(146.06,18.14181)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(59.1,0.371195);(62.8,0.593912);(67.6,0.296956);(71.0,2.004454);(73.1,0.593912);(77.8,14.922049);(80.9,0.519673);(82.1,0.81663);(82.9,0.593912);(83.5,0.445434);(98.9,7.720861);(100.9,5.49369);(105.9,0.74239);(110.0,0.668151);(110.5,0.965108);(112.8,1.262064);(113.9,0.371195);(115.1,1.484781);(116.8,5.864885);(118.9,1.262064);(124.0,0.668151);(132.1,2.524128);(132.4,0.519673);(134.0,48.775056);(138.2,5.419451);(139.1,2.449889);(142.0,0.965108);(143.0,7.349666);(146.0,1.113586);(156.3,6.829993);(157.0,9.948033);(160.1,1.855976);(161.0,0.519673);(174.3,1.633259);(175.2,100.0);(192.3,19.747587)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(57.4,4.92228);(58.9,1.295337);(61.0,2.590674);(63.2,2.849741);(68.9,2.590674);(69.2,1.295337);(71.1,6.476684);(72.9,1.036269);(74.8,3.88601);(78.1,3.88601);(83.2,5.699482);(85.3,2.590674);(87.9,2.849741);(95.1,3.367876);(96.9,5.181347);(99.0,4.145078);(99.3,1.554404);(100.8,16.839378);(105.9,2.849741);(106.9,1.813472);(111.2,19.430052);(112.9,3.367876);(115.1,11.139896);(117.1,2.331606);(119.2,5.181347);(121.0,7.512953);(121.4,2.072539);(122.1,3.108808);(124.2,2.072539);(129.0,1.554404);(131.3,1.813472);(132.3,0.777202);(134.0,100.0);(138.9,5.181347);(143.2,21.502591);(146.1,10.362694);(155.9,1.813472);(157.0,15.284974);(175.0,75.388601);(188.2,1.554404);(192.1,9.84456)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(30.7,1.181102);(43.1,3.937008);(55.2,5.905512);(57.5,5.511811);(59.0,3.937008);(68.9,9.84252);(70.4,3.149606);(70.9,5.511811);(73.3,7.874016);(78.7,1.181102);(80.4,3.149606);(83.4,12.204724);(87.9,4.724409);(90.7,6.692913);(91.7,5.11811);(95.3,2.755906);(97.1,7.086614);(100.8,4.724409);(105.0,21.259843);(111.2,9.055118);(115.3,6.692913);(116.8,1.181102);(119.0,20.866142);(131.2,2.755906);(133.5,3.149606);(133.9,100.0);(142.2,14.173228);(146.0,9.448819);(157.3,14.566929);(175.1,21.259843)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(20.4,2.752294);(40.7,3.669725);(54.9,13.761468);(65.1,8.256881);(66.8,2.752294);(68.9,13.761468);(70.3,3.669725);(72.9,11.926606);(79.3,9.174312);(87.8,9.174312);(91.3,23.853211);(91.9,63.302752);(105.2,27.522936);(107.3,11.926606);(115.1,3.669725);(117.2,11.926606);(119.1,32.110092);(131.1,3.669725);(131.7,1.834862);(134.0,100.0);(141.0,5.504587);(142.3,17.431193)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(55.4,31.818182);(65.2,31.818182);(65.7,18.181818);(72.7,13.636364);(79.3,11.363636);(80.1,6.818182);(91.0,68.181818);(92.0,100.0);(103.2,9.090909);(105.2,38.636364);(107.2,11.363636);(117.3,22.727273);(128.4,6.818182);(134.3,27.272727);(141.5,18.181818)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(59.057,1.5);(146.06,100.0);(147.064,1.54);(192.065,48.38);(192.174,2.75)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(118.07,1.9);(119.052,1.9);(146.06,100.0);(147.062,2.8)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(65.034,3.6);(77.041,1.2);(91.054,45.55);(101.042,1.0);(103.052,1.6);(116.053,3.1);(117.059,20.12);(118.067,35.74);(119.052,25.33);(120.05,1.7);(128.05,9.31);(129.054,1.5);(133.051,2.1);(146.06,100.0);(147.064,2.2)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(41.037,1.7);(51.024,2.2);(63.027,1.2);(65.038,70.17);(66.038,1.6);(75.022,7.71);(77.038,10.41);(78.044,5.21);(79.042,1.1);(89.039,5.41);(90.045,6.41);(91.056,100.0);(92.057,3.5);(95.056,1.9);(101.043,3.6);(102.046,2.9);(104.054,4.7);(105.049,2.8);(116.05,5.41);(117.059,40.74);(118.066,18.92);(119.052,7.31);(120.049,1.1);(128.052,6.41);(129.049,2.7);(130.042,1.0);(133.056,1.0);(146.06,18.02)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(131.05063,5.1);(144.04638,100.0);(145.04608,3.2);(146.05999,17.4)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(116.04989,2.29);(144.04553,100.0);(146.06041,31.44)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(51.02381,1.9);(53.00381,1.9);(65.04069,19.4);(75.0235,2.4);(77.04048,8.9);(78.03775,2.7);(89.04007,2.4);(90.04804,4.9);(91.05636,100.0);(92.05363,3.3);(101.04033,3.3);(102.03708,1.7);(104.05127,2.2);(116.05238,7.4);(117.0598,49.6);(118.06768,28.4);(119.05188,24.2);(128.05239,10.7);(133.05538,4.4);(145.05613,2.6);(146.06261,40.8);(176.03601,1.1)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(146.06261,100.0);(147.06693,1.7);(192.06842,12.5)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.02186,2.1);(51.02319,1.4);(65.0385,38.7);(75.02298,1.5);(77.03868,20.0);(78.04549,4.9);(89.03746,1.2);(90.04695,5.5);(91.05436,100.0);(93.03446,5.2);(101.03735,22.3);(102.03505,6.5);(103.04093,5.1);(104.04866,2.2);(105.05652,1.8);(106.02938,1.2);(116.04929,3.8);(117.05703,42.8);(118.06562,42.4);(119.04925,31.3);(128.04829,17.8);(145.05205,4.9);(146.06067,51.1);(192.06511,3.2)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(116.95255,3.0);(144.04662,27.6);(146.06048,100.0);(190.05328,14.2)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(71.01233,1.95);(94.0284,2.49);(104.04926,1.13);(116.04929,3.78);(120.04409,2.02);(122.05975,2.17);(131.03642,3.04);(132.04427,10.65);(133.02827,7.88);(144.04436,75.01);(145.04906,3.62);(146.06004,100.0);(147.06355,5.06);(148.03923,5.84);(150.05472,1.93);(159.03159,3.33);(160.03938,64.21);(161.04314,3.09);(178.05025,1.99);(190.05042,5.41);(191.10713,1.31)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(79.97314,2.4);(116.04926,30.2);(144.04567,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(131.03507,3.3);(144.04511,30.4);(146.06092,100.0);(190.05203,13.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(144.0491,100.0);(146.0651,74.96);(190.0547,4.07)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(91.0527,1.3);(102.03138,1.3);(103.05548,1.6);(117.05928,3.9);(118.06446,8.3);(119.04833,7.5);(146.06021,100.0);(147.06487,2.3)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(117.0546,65.97);(146.059,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(105.05739,1.6);(118.06602,2.0);(146.0603,100.0);(192.06498,20.7)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(117.0553,36.72);(118.064,26.82);(119.0477,19.68);(128.0486,14.13);(133.0494,14.93);(146.0587,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(98.30738,1.7);(114.0348,4.4);(116.04933,13.5);(131.03441,7.0);(144.04629,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(91.05379,2.5);(118.06446,4.8);(119.04882,5.0);(146.0615,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(40.02917,2.6);(41.04069,2.0);(43.03061,3.6);(52.04172,2.6);(53.00307,2.6);(55.05713,2.5);(56.07001,1.8);(58.07821,1.7);(65.04049,27.5);(77.03967,16.0);(78.04822,4.2);(79.05567,2.4);(83.07507,1.3);(84.07252,1.5);(89.04027,2.9);(90.04727,6.6);(91.05536,100.0);(92.05271,3.6);(93.05596,1.5);(95.05124,2.0);(101.03777,8.4);(104.04922,1.9);(105.05893,5.7);(106.08273,2.0);(108.0641,1.1);(116.05058,10.2);(117.05745,43.4);(118.06525,45.7);(119.05022,11.8);(121.08728,1.2);(122.07281,1.2);(128.04947,10.4);(129.05025,1.6);(130.06334,1.6);(133.06515,1.6);(144.04527,1.1);(145.05046,3.6);(146.05996,50.7);(147.06382,1.4);(176.14506,1.9)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(116.04932,4.7);(131.03497,2.5);(144.04606,100.0);(144.82705,1.4);(146.06131,24.2);(190.04981,2.4)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(117.0546,66.03);(146.059,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(91.05285,4.26);(117.04858,2.13);(118.06197,6.39);(119.05062,4.26);(146.0584,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(88.07524,2.87);(100.07557,2.75);(121.0507,100.0);(122.05369,5.32);(146.06021,15.41);(147.06392,1.56);(192.0656,21.53)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(44.04837,7.7);(56.04884,11.59);(69.03262,9.33);(77.03828,13.93);(80.04806,7.77);(88.07524,14.95);(104.04967,16.54);(132.04451,86.28);(133.05009,9.93);(160.03952,100.0);(161.04587,6.6);(162.05569,12.68);(188.03462,18.51)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(146.05989,100.0);(192.06548,16.5)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(117.0585,7.3);(118.0651,9.84);(119.0485,6.39);(146.059,100.0);(147.0621,11.16)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(119.0486,6.43);(146.0627,100.0);(147.0621,1.28);(192.1413,18.87)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(77.03828,41.22);(91.05363,55.37);(104.04967,5.07);(107.07151,17.02);(118.06458,19.97);(119.04987,12.98);(132.04451,100.0);(133.05009,15.4);(146.06021,95.82);(147.06392,15.22);(168.03801,3.08)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(146.0585,100.0);(147.0617,14.15);(160.0374,3.17);(162.0523,2.97);(191.0582,2.86);(192.0649,56.45);(193.0665,8.12)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(65.034,3.75);(77.041,1.35);(91.054,45.68);(101.042,1.17);(103.052,1.77);(116.053,3.3);(117.059,20.21);(118.067,35.86);(119.052,25.41);(120.05,1.82);(128.05,9.49);(129.054,1.62);(133.051,2.25);(144.045,1.03);(146.06,100.0);(147.064,2.39)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(41.03592,2.14);(44.0108,1.73);(51.02253,1.82);(65.03934,39.64);(75.02233,5.14);(77.04014,9.65);(78.04688,4.88);(79.05401,2.03);(91.05558,100.0);(92.05366,2.48);(101.038,8.76);(104.0494,2.75);(105.0665,2.03);(116.0491,5.6);(117.0596,35.8);(118.067,44.9);(119.0524,21.32);(128.05,11.88);(133.054,4.24);(146.0627,46.05);(147.0663,2.52)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(91.05697,2.7);(117.05934,1.3);(118.06759,6.7);(119.05251,5.9);(128.05188,1.5);(146.06244,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(41.037,1.81);(51.024,2.34);(63.027,1.39);(65.038,70.24);(66.038,1.78);(75.022,7.88);(77.038,10.59);(78.044,5.39);(79.042,1.22);(89.039,5.53);(90.045,6.54);(91.056,100.0);(92.057,3.63);(95.056,2.0);(96.054,1.09);(101.043,3.71);(102.046,3.02);(104.054,4.89);(105.049,2.94);(116.05,5.51);(117.059,40.83);(118.066,19.02);(119.052,7.44);(120.049,1.29);(128.052,6.53);(129.049,2.85);(130.042,1.12);(133.056,1.16);(145.052,1.02);(146.06,18.14)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(118.07,2.07);(119.052,2.03);(146.06,100.0);(147.062,2.99)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(116.0508,22.47);(144.0491,100.0);(146.0651,2.32)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(65.03934,4.36);(77.04014,2.8);(91.05558,37.62);(92.05366,2.33);(101.038,2.68);(103.0512,2.02);(105.0701,3.81);(117.0559,15.59);(118.067,34.0);(119.0524,17.42);(128.05,7.87);(133.054,2.64);(146.0627,100.0);(147.0663,2.16)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(91.05558,4.66);(105.0701,2.1);(118.0633,6.0);(119.0524,9.08);(128.05,1.66);(133.0619,1.58);(146.0627,100.0);(147.0663,1.94);(192.1413,1.59)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(60.05231,1.1);(116.0508,3.84);(144.0491,100.0);(146.0609,13.27)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(59.057,1.5);(146.06,100.0);(147.064,1.54);(192.065,48.38)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(19.01838972,0.1130677331);(43.01838972,0.7488446044);(44.99765427,0.0422389558);(61.0289544,0.1878269282);(95.04968984,0.0090767893);(97.06533991,0.0037787746);(106.0292887,0.0180732848);(118.0656743,0.0034294719);(119.0496898,0.0521453021);(120.0449388,0.0483139462);(122.0605889,0.0070265458);(124.0398534,0.0196839592);(130.0656743,0.0300834574);(132.0449388,3.994542177);(138.0555035,0.009661591);(144.0449388,0.0386762726);(146.0605889,10.51058773);(147.0446045,0.2030382363);(148.0398534,0.0230080669);(148.0762389,1.135605325);(150.0555035,0.0210451815);(156.0449388,9.157241439);(158.0242034,0.0073374124);(162.0555035,0.0750712235);(163.0395191,0.5918506178);(164.0347681,0.0160296034);(165.0551691,0.0975090932);(166.0504181,0.0250649267);(174.0555035,51.87977635);(176.0347681,0.097324512);(192.0660682,20.83304049)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(19.01838972,0.0670407714);(43.01838972,0.1878675447);(44.99765427,0.0567657285);(61.0289544,0.0943347561);(71.01330434,0.0651680151);(90.03437413,0.0288395634);(95.04968984,0.0512410807);(104.0500242,0.1187646149);(118.0656743,0.2302262838);(119.0496898,0.7680069391);(120.0449388,0.0861960375);(121.0653399,0.1225442818);(122.0605889,0.050240243);(130.0656743,0.4251694197);(132.0449388,14.71532319);(135.0446045,0.0483556263);(144.0449388,0.2485138899);(146.0605889,38.48840994);(147.0446045,1.548199265);(148.0398534,0.0546540713);(148.0762389,3.386970948);(150.0555035,0.3701966672);(156.0449388,8.171539599);(162.0555035,0.2681018531);(163.0395191,0.5993055074);(164.0347681,0.0716818489);(165.0551691,1.308965899);(166.0504181,0.0545596971);(174.0555035,21.13446596);(176.0347681,0.327633098);(192.0660682,6.850717661)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(43.01838972,6.034297276);(44.99765427,0.5972407489);(61.0289544,0.6876227281);(71.01330434,0.3163299975);(90.03437413,0.3643975956);(95.04968984,1.053658831);(104.0500242,0.8603634624);(106.0292887,1.339849503);(118.0656743,3.090120524);(119.0496898,12.44220719);(120.0449388,1.691555355);(121.0289544,0.5222163773);(121.0653399,0.6390993523);(122.0605889,0.2448310696);(130.0656743,4.149603639);(132.0449388,18.19344336);(135.0446045,0.5099575293);(144.0449388,1.671448241);(146.0605889,21.85822661);(147.0446045,3.397196674);(148.0398534,0.2804537221);(148.0762389,2.1364891);(150.0555035,0.4819500079);(156.0449388,7.332834563);(162.0555035,0.8220704697);(163.0395191,1.134781548);(165.0551691,0.4670097665);(166.0504181,0.2786985569);(174.0555035,6.686348387);(176.0347681,0.3115015564);(192.0660682,0.4041962626)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.1748460293);(41.00273965,0.2277053111);(44.99765427,0.1819446216);(59.01330434,0.561457352);(78.03437413,0.0170775152);(102.0343741,0.0173243767);(104.0136387,0.0046070061);(104.0500242,0.1141935401);(116.0500242,0.0145189992);(117.0340398,0.0026019728);(118.0292887,0.0164282564);(120.0449388,0.1138145395);(122.0242034,0.0374209237);(128.0500242,0.7427115647);(130.0292887,0.1866043054);(142.0292887,0.0026000819);(144.0449388,1.006714786);(145.0289544,0.0087027266);(146.0242034,0.0393344913);(146.0605889,29.75497934);(148.0398534,0.0850849595);(154.0292887,0.2011008294);(156.0085533,0.0029583094);(160.0398534,0.0562550962);(161.023869,0.0152506023);(162.019118,0.0273920853);(163.0395191,0.0288675162);(164.0347681,0.1827070562);(172.0398534,14.04679954);(174.019118,0.0328314587);(190.0504181,52.0951648)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(15.0234751,0.0396298508);(17.00273965,0.2421989843);(41.00273965,0.9052215298);(44.99765427,1.173384571);(59.01330434,2.119114334);(96.0085533,0.0980199056);(102.0343741,0.1262487576);(104.0500242,0.414212254);(106.0292887,0.0751905168);(116.0500242,0.0974202874);(117.0340398,0.1171471037);(120.0449388,0.2756347701);(122.0242034,0.0488108452);(128.0136387,0.0386358952);(128.0500242,1.879271339);(130.0292887,2.764714635);(144.0449388,2.175031705);(145.0289544,0.2041772044);(146.0242034,0.2499139811);(146.0605889,29.93299406);(148.0398534,0.4375869334);(154.0292887,1.628649914);(156.0085533,0.0572517447);(160.0398534,0.0942708775);(161.023869,0.2327816384);(162.019118,0.1070609931);(163.0395191,0.3418794523);(164.0347681,0.1710446973);(172.0398534,24.91753006);(174.019118,0.4040130015);(190.0504181,28.63095816)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,10.01767925);(44.99765427,3.316945938);(59.01330434,9.416161063);(78.03437413,0.7215390477);(102.0343741,1.071781186);(104.0136387,1.424948266);(104.0500242,2.277441696);(106.0292887,0.8955656182);(116.0500242,0.8359252142);(117.0340398,0.7594637453);(118.0292887,0.3902729617);(120.0449388,1.007592825);(122.0242034,0.9212176542);(128.0136387,0.5694247634);(128.0500242,3.621408597);(130.0292887,14.87988502);(142.0292887,0.5616322905);(144.0085533,0.7349904032);(144.0449388,5.055117381);(145.0289544,1.029551056);(146.0242034,1.471594387);(146.0605889,10.87382248);(148.0398534,1.734625496);(154.0292887,4.237220335);(156.0085533,0.4842748016);(160.0398534,0.4472042504);(162.019118,0.5662225282);(164.0347681,0.3993746095);(172.0398534,15.13433022);(174.019118,2.148841388);(190.0504181,2.993945518)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(19.01838972,0.1130677331);(43.01838972,0.7488446044);(44.99765427,0.0422389558);(61.0289544,0.1878269282);(95.04968984,0.0090767893);(97.06533991,0.0037787746);(106.0292887,0.0180732848);(118.0656743,0.0034294719);(119.0496898,0.0521453021);(120.0449388,0.0483139462);(122.0605889,0.0070265458);(124.0398534,0.0196839592);(130.0656743,0.0300834574);(132.0449388,3.994542177);(138.0555035,0.009661591);(144.0449388,0.0386762726);(146.0605889,10.51058773);(147.0446045,0.2030382363);(148.0398534,0.0230080669);(148.0762389,1.135605325);(150.0555035,0.0210451815);(156.0449388,9.157241439);(158.0242034,0.0073374124);(162.0555035,0.0750712235);(163.0395191,0.5918506178);(164.0347681,0.0160296034);(165.0551691,0.0975090932);(166.0504181,0.0250649267);(174.0555035,51.87977635);(176.0347681,0.097324512);(192.0660682,20.83304049)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(19.01838972,0.0670407714);(43.01838972,0.1878675447);(44.99765427,0.0567657285);(61.0289544,0.0943347561);(71.01330434,0.0651680151);(90.03437413,0.0288395634);(95.04968984,0.0512410807);(104.0500242,0.1187646149);(118.0656743,0.2302262838);(119.0496898,0.7680069391);(120.0449388,0.0861960375);(121.0653399,0.1225442818);(122.0605889,0.050240243);(130.0656743,0.4251694197);(132.0449388,14.71532319);(135.0446045,0.0483556263);(144.0449388,0.2485138899);(146.0605889,38.48840994);(147.0446045,1.548199265);(148.0398534,0.0546540713);(148.0762389,3.386970948);(150.0555035,0.3701966672);(156.0449388,8.171539599);(162.0555035,0.2681018531);(163.0395191,0.5993055074);(164.0347681,0.0716818489);(165.0551691,1.308965899);(166.0504181,0.0545596971);(174.0555035,21.13446596);(176.0347681,0.327633098);(192.0660682,6.850717661)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(43.01838972,6.034297276);(44.99765427,0.5972407489);(61.0289544,0.6876227281);(71.01330434,0.3163299975);(90.03437413,0.3643975956);(95.04968984,1.053658831);(104.0500242,0.8603634624);(106.0292887,1.339849503);(118.0656743,3.090120524);(119.0496898,12.44220719);(120.0449388,1.691555355);(121.0289544,0.5222163773);(121.0653399,0.6390993523);(122.0605889,0.2448310696);(130.0656743,4.149603639);(132.0449388,18.19344336);(135.0446045,0.5099575293);(144.0449388,1.671448241);(146.0605889,21.85822661);(147.0446045,3.397196674);(148.0398534,0.2804537221);(148.0762389,2.1364891);(150.0555035,0.4819500079);(156.0449388,7.332834563);(162.0555035,0.8220704697);(163.0395191,1.134781548);(165.0551691,0.4670097665);(166.0504181,0.2786985569);(174.0555035,6.686348387);(176.0347681,0.3115015564);(192.0660682,0.4041962626)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.1748460293);(41.00273965,0.2277053111);(44.99765427,0.1819446216);(59.01330434,0.561457352);(78.03437413,0.0170775152);(102.0343741,0.0173243767);(104.0136387,0.0046070061);(104.0500242,0.1141935401);(116.0500242,0.0145189992);(117.0340398,0.0026019728);(118.0292887,0.0164282564);(120.0449388,0.1138145395);(122.0242034,0.0374209237);(128.0500242,0.7427115647);(130.0292887,0.1866043054);(142.0292887,0.0026000819);(144.0449388,1.006714786);(145.0289544,0.0087027266);(146.0242034,0.0393344913);(146.0605889,29.75497934);(148.0398534,0.0850849595);(154.0292887,0.2011008294);(156.0085533,0.0029583094);(160.0398534,0.0562550962);(161.023869,0.0152506023);(162.019118,0.0273920853);(163.0395191,0.0288675162);(164.0347681,0.1827070562);(172.0398534,14.04679954);(174.019118,0.0328314587);(190.0504181,52.0951648)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(15.0234751,0.0396298508);(17.00273965,0.2421989843);(41.00273965,0.9052215298);(44.99765427,1.173384571);(59.01330434,2.119114334);(96.0085533,0.0980199056);(102.0343741,0.1262487576);(104.0500242,0.414212254);(106.0292887,0.0751905168);(116.0500242,0.0974202874);(117.0340398,0.1171471037);(120.0449388,0.2756347701);(122.0242034,0.0488108452);(128.0136387,0.0386358952);(128.0500242,1.879271339);(130.0292887,2.764714635);(144.0449388,2.175031705);(145.0289544,0.2041772044);(146.0242034,0.2499139811);(146.0605889,29.93299406);(148.0398534,0.4375869334);(154.0292887,1.628649914);(156.0085533,0.0572517447);(160.0398534,0.0942708775);(161.023869,0.2327816384);(162.019118,0.1070609931);(163.0395191,0.3418794523);(164.0347681,0.1710446973);(172.0398534,24.91753006);(174.019118,0.4040130015);(190.0504181,28.63095816)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,10.01767925);(44.99765427,3.316945938);(59.01330434,9.416161063);(78.03437413,0.7215390477);(102.0343741,1.071781186);(104.0136387,1.424948266);(104.0500242,2.277441696);(106.0292887,0.8955656182);(116.0500242,0.8359252142);(117.0340398,0.7594637453);(118.0292887,0.3902729617);(120.0449388,1.007592825);(122.0242034,0.9212176542);(128.0136387,0.5694247634);(128.0500242,3.621408597);(130.0292887,14.87988502);(142.0292887,0.5616322905);(144.0085533,0.7349904032);(144.0449388,5.055117381);(145.0289544,1.029551056);(146.0242034,1.471594387);(146.0605889,10.87382248);(148.0398534,1.734625496);(154.0292887,4.237220335);(156.0085533,0.4842748016);(160.0398534,0.4472042504);(162.019118,0.5662225282);(164.0347681,0.3993746095);(172.0398534,15.13433022);(174.019118,2.148841388);(190.0504181,2.993945518)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(146.06004,54.8);(146.06004,54.8);(146.06004,54.8);(146.06004,54.8);(146.06004,54.8);(146.06004,54.8);(146.06004,54.8);(146.06004,54.8);(146.06004,54.8);(146.06004,54.8);(146.06004,54.8);(174.05495,36.01);(174.05495,36.01);(174.05495,36.01);(174.05495,36.01);(174.05495,36.01);(174.05495,36.01);(192.06552,100.0);(192.06552,100.0);(192.06552,100.0);(192.06552,100.0);(192.06552,100.0);(192.06552,100.0);(192.06552,100.0);(192.06552,100.0);(192.06552,100.0);(192.06552,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(104.04948,5.31);(104.04948,5.31);(104.04948,5.31);(104.04948,5.31);(118.06513,9.54);(146.06004,100.0);(146.06004,100.0);(146.06004,100.0);(146.06004,100.0);(146.06004,100.0);(146.06004,100.0);(146.06004,100.0);(146.06004,100.0);(146.06004,100.0);(146.06004,100.0);(146.06004,100.0);(174.05495,13.57);(174.05495,13.57);(174.05495,13.57);(174.05495,13.57);(174.05495,13.57);(174.05495,13.57);(192.06552,23.47);(192.06552,23.47);(192.06552,23.47);(192.06552,23.47);(192.06552,23.47);(192.06552,23.47);(192.06552,23.47);(192.06552,23.47);(192.06552,23.47);(192.06552,23.47)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,18.31);(43.01784,16.46);(51.02293,20.77);(63.02293,31.25);(65.03858,39.52);(80.04948,23.67);(80.04948,23.67);(92.04948,18.64);(95.04914,29.47);(95.04914,29.47);(95.04914,29.47);(95.04914,29.47);(104.04948,81.48);(104.04948,81.48);(104.04948,81.48);(104.04948,81.48);(116.04948,14.9);(118.06513,31.41);(119.04914,41.52);(120.04439,30.58);(120.04439,30.58);(122.06004,27.83);(122.06004,27.83);(128.04948,100.0);(130.02874,15.88);(130.02874,15.88);(130.06513,33.59);(132.04439,21.23);(132.04439,21.23);(132.04439,21.23);(132.04439,21.23);(132.04439,21.23);(132.04439,21.23);(144.04439,14.99);(144.04439,14.99);(144.04439,14.99);(146.06004,63.94);(146.06004,63.94);(146.06004,63.94);(146.06004,63.94);(146.06004,63.94);(146.06004,63.94);(146.06004,63.94);(146.06004,63.94);(146.06004,63.94);(146.06004,63.94);(146.06004,63.94)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(146.06114,100.0);(146.06114,100.0);(146.06114,100.0);(146.06114,100.0);(146.06114,100.0);(146.06114,100.0);(146.06114,100.0);(146.06114,100.0);(172.0404,90.92);(172.0404,90.92);(172.0404,90.92);(172.0404,90.92);(172.0404,90.92);(172.0404,90.92);(172.0404,90.92);(172.0404,90.92);(172.0404,90.92);(172.0404,90.92);(190.05097,47.73);(190.05097,47.73);(190.05097,47.73);(190.05097,47.73);(190.05097,47.73);(190.05097,47.73);(190.05097,47.73);(190.05097,47.73);(190.05097,47.73)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(130.02984,33.71);(130.02984,33.71);(130.02984,33.71);(130.02984,33.71);(130.02984,33.71);(144.04549,71.51);(144.04549,71.51);(144.04549,71.51);(144.04549,71.51);(144.04549,71.51);(144.04549,71.51);(146.06114,52.54);(146.06114,52.54);(146.06114,52.54);(146.06114,52.54);(146.06114,52.54);(146.06114,52.54);(146.06114,52.54);(146.06114,52.54);(170.02475,44.7);(172.0404,100.0);(172.0404,100.0);(172.0404,100.0);(172.0404,100.0);(172.0404,100.0);(172.0404,100.0);(172.0404,100.0);(172.0404,100.0);(172.0404,100.0);(172.0404,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(65.00329,32.6);(78.03492,21.54);(78.03492,21.54);(93.03459,100.0);(93.03459,100.0);(102.03492,19.24);(102.03492,19.24);(104.05057,20.82);(104.05057,20.82);(116.05057,32.12);(118.06622,12.72);(120.04549,13.19);(120.04549,13.19);(130.02984,43.2);(130.02984,43.2);(130.02984,43.2);(130.02984,43.2);(130.02984,43.2);(144.04549,39.97);(144.04549,39.97);(144.04549,39.97);(144.04549,39.97);(144.04549,39.97);(144.04549,39.97);(146.02475,12.46);(146.02475,12.46);(146.02475,12.46);(146.02475,12.46)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Serotonin	Banana	Fruit, Tropical fruits	Publications	Show
Serotonin	Cherry tomato	Vegetables, Fruit vegetables	Publications	Show
Serotonin	Chinese cabbage	Vegetables, Cabbages	Publications	Show
Serotonin	Eggplant	Vegetables, Fruit vegetables	Publications	Show
Serotonin	Grape	Fruit, Berries	Publications	Show
Serotonin	Hot chili (Capsicum annuum, C. frutescens)	Vegetables, Fruit vegetables	Publications	Show
Serotonin	Kiwi	Fruit, Tropical fruits	Publications	Show
Serotonin	Peach	Fruit, Drupes	Publications	Show
Serotonin	Pineapple	Fruit, Tropical fruits	Publications	Show
Serotonin	Spinach	Vegetables, Leaf vegetables	Publications	Show
Serotonin	Tomato	Vegetables, Fruit vegetables	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
	Serotonin		5-Hydroxyindole acetic acid	human	blood, urine	host metabolism	Not Available	Not Available	Not Available	C₁₀H₉NO₃	191.058243154		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for 5-Hydroxyindole acetic acid