PhytoHub: Showing entry for Hesperetin

Hesperetin

Identification

PhytoHub ID

PHUB000380

Name

Hesperetin

Systematic Name

5,7,3'-Trihydroxy-4'-methoxyflavanone

Synonyms

4'-Methyleriodictyol
5,7,3'-Trihydroxy-4'-methoxyflavanone

CAS Number

520-33-2

Average Mass

302.282

Monoisotopic Mass

302.079038171

Chemical Formula

C₁₆H₁₄O₆

IUPAC Name

5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

InChI Key

AIONOLUJZLIMTK-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3

SMILES

COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.38e-01 g/l
LogS (ALOGPS): -3.34
LogP (ALOGPS): 2.52
Hydrogen Acceptors: 6
Hydrogen Donors: 3
Rotatable Bond Count: 2
Polar Surface Area: 96.22000000000001
Refractivity: 77.753
Polarizability: 30.27882373369036
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -4.618662915893278
pKa (strongest acidic): 7.8617017146792705
Number of Rings: 3
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

ChEBI: 95167
PubChem: 3593
Chemistry Dashboard: DTXSID80274404
FooDB (Compounds): FDB002676
Phenol-Explorer: 203
PeakForestCompound: 000332

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Flavonoids
Sub-class: Flavanones

Taxonomy as Metabolite

Metabolite Family: (Poly)phenol metabolites
Metabolite Class: Flavonoid metabolites
Metabolite Sub-class: Flavanones (parent and host metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Eriocitrin	Polyphenols	Flavonoids	Flavanones	Show Food Phytochemical
Hesperidin	Polyphenols	Flavonoids	Flavanones	Show Food Phytochemical
Orange flavanones	Polyphenols	Flavonoids	Flavanones	Show Food Phytochemical
Eriodictyol	Polyphenols	Flavonoids	Flavanones	Show Food Phytochemical
Hesperetin	Polyphenols	Flavonoids	Flavanones	Show Food Phytochemical
Hesperetin-7-O-glucoside	Polyphenols	Flavonoids	Flavanones	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Flavonoids
Super-class: Phenylpropanoids and polyketides
Sub-class: O-methylated flavonoids
Direct Parent Name: 4'-O-methylated flavonoids
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Alkyl aryl ethers", "Anisoles", "Aryl alkyl ketones", "Chromones", "Flavanones", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Vinylogous acids"]
External Descriptor Annotations: Not Available
Substituent Names: ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4p-methoxyflavonoid-skeleton", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Aryl alkyl ketone", "Aryl ketone", "Benzenoid", "Benzopyran", "Chromane", "Chromone", "Ether", "Flavan", "Flavanone", "Hydrocarbon derivative", "Hydroxyflavonoid", "Ketone", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Phenol ether", "Phenoxy compound", "Vinylogous acid"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,3.703704);(86.0,0.600601);(87.0,1.801802);(88.0,1.501502);(89.0,15.915916);(90.0,3.303303);(91.0,11.311311);(92.0,3.503504);(93.0,3.503504);(94.0,0.600601);(95.0,2.902903);(96.0,3.103103);(97.0,2.402402);(98.0,1.001001);(99.0,11.711712);(100.0,1.201201);(101.0,1.601602);(102.0,1.901902);(103.0,6.606607);(104.0,2.102102);(105.0,7.507508);(106.0,1.101101);(107.0,3.003003);(108.0,0.700701);(109.0,2.802803);(110.0,1.301301);(111.0,2.002002);(112.0,0.500501);(113.0,0.900901);(114.0,0.3003);(115.0,6.506507);(116.0,1.501502);(117.0,7.807808);(118.0,1.901902);(119.0,5.905906);(120.0,1.201201);(121.0,3.103103);(122.0,0.700701);(123.0,2.302302);(124.0,0.700701);(125.0,1.701702);(126.0,1.001001);(127.0,1.501502);(128.0,1.201201);(129.0,1.901902);(130.0,0.500501);(131.0,5.805806);(132.0,1.801802);(133.0,22.222222);(134.0,3.403403);(135.0,8.908909);(136.0,4.104104);(137.0,4.204204);(138.0,1.701702);(139.0,1.901902);(140.0,0.700701);(141.0,1.901902);(142.0,0.500501);(143.0,2.402402);(144.0,0.500501);(145.0,2.902903);(146.0,5.505506);(147.0,25.025025);(148.0,6.906907);(149.0,10.610611);(150.0,2.602603);(151.0,7.407407);(152.0,2.202202);(153.0,3.203203);(154.0,0.700701);(155.0,1.501502);(156.0,0.4004);(157.0,1.901902);(158.0,0.500501);(159.0,1.101101);(160.0,1.201201);(161.0,5.605606);(162.0,14.114114);(163.0,6.106106);(164.0,2.202202);(165.0,5.205205);(166.0,6.706707);(167.0,3.303303);(168.0,1.101101);(169.0,1.201201);(170.0,0.600601);(171.0,1.501502);(172.0,0.4004);(173.0,1.801802);(174.0,0.800801);(175.0,3.603604);(176.0,1.401401);(177.0,25.525526);(178.0,5.905906);(179.0,26.126126);(180.0,5.005005);(181.0,5.905906);(182.0,1.201201);(183.0,2.602603);(184.0,0.900901);(185.0,1.201201);(186.0,0.900901);(187.0,1.101101);(188.0,0.4004);(189.0,1.601602);(190.0,2.302302);(191.0,6.006006);(192.0,100.0);(193.0,23.523524);(194.0,9.50951);(195.0,3.403403);(196.0,2.202202);(197.0,1.601602);(198.0,0.600601);(199.0,0.800801);(200.0,0.500501);(201.0,0.800801);(202.0,0.500501);(203.0,2.402402);(204.0,1.101101);(205.0,3.603604);(206.0,2.702703);(207.0,27.327327);(208.0,6.406406);(209.0,67.767768);(210.0,12.212212);(211.0,4.604605);(212.0,0.900901);(213.0,0.900901);(214.0,0.600601);(215.0,0.900901);(216.0,0.900901);(217.0,1.201201);(218.0,1.501502);(219.0,2.602603);(220.0,1.101101);(221.0,3.603604);(222.0,52.852853);(223.0,13.013013);(224.0,3.803804);(225.0,4.104104);(226.0,0.900901);(227.0,0.800801);(228.0,0.800801);(229.0,6.806807);(230.0,2.002002);(231.0,0.900901);(232.0,0.700701);(233.0,3.703704);(234.0,1.601602);(235.0,7.607608);(236.0,5.005005);(237.0,14.314314);(238.0,3.003003);(239.0,8.708709);(240.0,3.103103);(241.0,2.202202);(242.0,0.800801);(243.0,0.700701);(244.0,9.309309);(245.0,3.003003);(246.0,0.3003);(247.0,0.600601);(248.0,0.900901);(249.0,2.802803);(250.0,0.800801);(251.0,2.502503);(252.0,1.301301);(253.0,3.503504);(254.0,1.101101);(255.0,1.801802);(256.0,0.500501);(257.0,0.500501);(258.0,0.2002);(259.0,0.4004);(260.0,0.1001);(261.0,0.3003);(262.0,0.2002);(263.0,0.600601);(264.0,0.3003);(265.0,2.002002);(266.0,1.201201);(267.0,3.003003);(268.0,5.905906);(269.0,3.303303);(270.0,1.701702);(271.0,0.600601);(272.0,0.3003);(273.0,0.4004);(274.0,0.1001);(275.0,0.4004);(276.0,0.1001);(277.0,0.700701);(278.0,0.4004);(279.0,1.301301);(280.0,1.101101);(281.0,8.508509);(282.0,2.802803);(283.0,3.103103);(284.0,0.800801);(285.0,0.700701);(286.0,0.2002);(287.0,0.3003);(288.0,0.2002);(289.0,0.600601);(290.0,0.3003);(291.0,1.301301);(292.0,0.500501);(293.0,1.001001);(294.0,1.001001);(295.0,6.606607);(296.0,30.530531);(297.0,10.31031);(298.0,4.104104);(299.0,1.201201);(300.0,0.3003);(301.0,0.3003);(302.0,0.1001);(303.0,0.1001);(304.0,0.1001);(305.0,0.600601);(306.0,1.001001);(307.0,14.414414);(308.0,4.404404);(309.0,2.902903);(310.0,0.700701);(311.0,0.800801);(312.0,0.3003);(313.0,0.500501);(314.0,0.3003);(315.0,0.3003);(316.0,0.1001);(317.0,0.3003);(318.0,0.1001);(319.0,0.2002);(320.0,0.1001);(321.0,0.4004);(322.0,0.900901);(323.0,9.309309);(324.0,3.003003);(325.0,1.801802);(326.0,0.500501);(327.0,0.700701);(328.0,0.4004);(329.0,0.500501);(330.0,0.2002);(331.0,0.3003);(332.0,0.1001);(333.0,0.1001);(334.0,0.1001);(335.0,0.1001);(337.0,0.2002);(338.0,0.2002);(339.0,0.4004);(340.0,0.3003);(341.0,1.201201);(342.0,0.700701);(343.0,2.102102);(344.0,1.101101);(345.0,0.600601);(346.0,0.2002);(347.0,0.1001);(351.0,0.1001);(352.0,0.1001);(353.0,0.4004);(354.0,0.600601);(355.0,1.301301);(356.0,0.600601);(357.0,0.800801);(358.0,0.3003);(359.0,0.4004);(360.0,0.1001);(361.0,0.1001);(362.0,0.1001);(363.0,0.1001);(364.0,0.1001);(365.0,0.1001);(366.0,0.1001);(367.0,0.4004);(368.0,0.600601);(369.0,5.105105);(370.0,2.602603);(371.0,2.102102);(372.0,2.202202);(373.0,1.201201);(374.0,0.4004);(375.0,0.3003);(376.0,0.1001);(377.0,0.1001);(379.0,0.1001);(380.0,0.1001);(381.0,0.3003);(382.0,0.3003);(383.0,0.700701);(384.0,0.700701);(385.0,3.803804);(386.0,1.601602);(387.0,1.001001);(388.0,0.3003);(389.0,0.2002);(391.0,0.1001);(393.0,0.1001);(394.0,0.1001);(395.0,0.2002);(396.0,0.2002);(397.0,0.4004);(398.0,0.500501);(399.0,1.701702);(400.0,3.803804);(401.0,2.102102);(402.0,0.900901);(403.0,1.701702);(404.0,0.600601);(405.0,0.2002);(411.0,0.2002);(412.0,0.3003);(413.0,1.201201);(414.0,0.700701);(415.0,0.700701);(416.0,0.3003);(417.0,0.1001);(418.0,0.1001);(426.0,0.1001);(427.0,0.3003);(428.0,0.900901);(429.0,2.302302);(430.0,1.301301);(431.0,0.700701);(432.0,0.3003);(433.0,0.1001);(441.0,0.1001);(442.0,0.1001);(443.0,0.2002);(444.0,0.3003);(445.0,0.800801);(446.0,0.800801);(447.0,0.4004);(448.0,0.2002);(455.0,0.2002);(456.0,0.2002);(457.0,0.2002);(458.0,0.2002);(459.0,0.4004);(460.0,0.500501);(461.0,0.500501);(462.0,0.3003);(463.0,0.1001);(469.0,0.1001);(470.0,0.3003);(471.0,1.201201);(472.0,1.701702);(473.0,3.003003);(474.0,2.402402);(475.0,1.901902);(476.0,1.201201);(477.0,0.4004);(478.0,0.1001);(484.0,0.1001);(485.0,0.3003);(486.0,0.4004);(487.0,0.800801);(488.0,0.700701);(489.0,0.900901);(490.0,1.801802);(491.0,1.301301);(492.0,0.500501);(493.0,0.2002);(494.0,0.1001);(499.0,0.2002);(500.0,0.800801)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,2.902903);(86.0,0.3003);(87.0,1.301301);(88.0,2.102102);(89.0,67.967968);(90.0,7.507508);(91.0,10.810811);(92.0,1.001001);(93.0,1.501502);(94.0,0.500501);(95.0,1.801802);(96.0,0.900901);(97.0,2.202202);(98.0,0.900901);(99.0,8.508509);(100.0,1.601602);(101.0,1.201201);(102.0,1.301301);(103.0,5.505506);(104.0,2.002002);(105.0,4.604605);(106.0,0.500501);(107.0,2.802803);(108.0,0.600601);(109.0,1.901902);(110.0,0.600601);(111.0,1.101101);(112.0,1.101101);(113.0,0.500501);(115.0,5.805806);(116.0,1.201201);(117.0,7.707708);(118.0,1.701702);(119.0,4.404404);(120.0,0.900901);(121.0,3.203203);(122.0,0.500501);(123.0,1.201201);(124.0,1.201201);(125.0,1.801802);(126.0,1.501502);(127.0,0.800801);(128.0,0.800801);(129.0,1.101101);(130.0,0.900901);(131.0,5.605606);(132.0,1.001001);(133.0,16.616617);(134.0,3.003003);(135.0,9.90991);(136.0,2.602603);(137.0,3.903904);(138.0,0.500501);(139.0,0.600601);(140.0,0.700701);(141.0,0.900901);(142.0,0.600601);(143.0,1.401401);(144.0,0.3003);(145.0,1.601602);(146.0,0.700701);(147.0,17.817818);(148.0,4.404404);(149.0,8.108108);(150.0,1.601602);(151.0,3.203203);(152.0,1.101101);(153.0,0.800801);(154.0,1.001001);(155.0,0.800801);(156.0,0.600601);(157.0,0.900901);(158.0,0.700701);(159.0,0.700701);(160.0,1.201201);(161.0,3.503504);(162.0,11.311311);(163.0,6.406406);(164.0,2.002002);(165.0,5.705706);(166.0,3.503504);(167.0,2.502503);(168.0,0.700701);(169.0,0.700701);(170.0,0.4004);(171.0,0.600601);(172.0,0.4004);(173.0,1.101101);(174.0,1.001001);(175.0,3.303303);(176.0,1.701702);(177.0,20.620621);(178.0,5.605606);(179.0,14.914915);(180.0,3.703704);(181.0,2.202202);(182.0,0.500501);(183.0,0.700701);(184.0,0.500501);(185.0,0.700701);(186.0,0.4004);(187.0,1.201201);(188.0,0.3003);(189.0,1.201201);(190.0,6.206206);(191.0,8.708709);(192.0,61.661662);(193.0,24.824825);(194.0,19.51952);(195.0,4.404404);(196.0,1.201201);(197.0,0.3003);(198.0,0.4004);(199.0,0.500501);(200.0,0.2002);(201.0,0.3003);(202.0,2.202202);(203.0,6.106106);(204.0,2.502503);(205.0,5.905906);(206.0,2.802803);(207.0,13.313313);(208.0,5.905906);(209.0,34.334334);(210.0,6.306306);(211.0,1.501502);(212.0,0.4004);(213.0,0.1001);(214.0,0.2002);(215.0,0.4004);(216.0,1.201201);(217.0,3.503504);(218.0,1.801802);(219.0,1.501502);(220.0,2.802803);(221.0,10.710711);(222.0,8.008008);(223.0,4.704705);(224.0,2.002002);(225.0,0.500501);(226.0,0.2002);(227.0,1.101101);(228.0,4.904905);(229.0,1.501502);(230.0,0.700701);(231.0,0.600601);(232.0,0.900901);(233.0,1.901902);(234.0,2.102102);(235.0,2.202202);(236.0,3.503504);(237.0,1.601602);(238.0,1.601602);(239.0,100.0);(240.0,19.019019);(241.0,5.405405);(242.0,1.201201);(243.0,1.401401);(244.0,0.700701);(245.0,0.1001);(246.0,0.3003);(247.0,0.4004);(248.0,0.800801);(249.0,1.201201);(250.0,1.201201);(251.0,6.706707);(252.0,3.103103);(253.0,2.402402);(254.0,1.001001);(255.0,1.001001);(256.0,0.4004);(257.0,0.3003);(258.0,1.201201);(259.0,2.402402);(260.0,0.500501);(261.0,0.2002);(262.0,0.1001);(263.0,0.2002);(264.0,0.700701);(265.0,1.401401);(266.0,1.201201);(267.0,2.402402);(268.0,1.701702);(269.0,0.800801);(270.0,0.700701);(271.0,0.2002);(272.0,0.2002);(273.0,0.1001);(274.0,0.1001);(276.0,0.1001);(277.0,0.1001);(278.0,0.900901);(279.0,1.201201);(280.0,1.901902);(281.0,3.003003);(282.0,1.801802);(283.0,1.101101);(284.0,0.4004);(285.0,0.1001);(288.0,0.3003);(289.0,0.2002);(290.0,1.001001);(291.0,0.3003);(292.0,0.500501);(293.0,0.600601);(294.0,1.601602);(295.0,0.900901);(296.0,0.800801);(297.0,0.600601);(298.0,0.500501);(299.0,0.2002);(300.0,0.1001);(304.0,0.4004);(305.0,0.3003);(306.0,3.303303);(307.0,1.001001);(308.0,0.700701);(309.0,0.500501);(310.0,0.800801);(311.0,0.600601);(312.0,0.500501);(313.0,0.4004);(314.0,0.2002);(318.0,0.1001);(319.0,0.2002);(320.0,3.803804);(321.0,1.001001);(322.0,1.001001);(323.0,0.4004);(324.0,0.800801);(325.0,0.800801);(326.0,0.600601);(327.0,1.601602);(328.0,0.500501);(329.0,0.3003);(330.0,0.1001);(336.0,0.2002);(337.0,0.3003);(338.0,0.700701);(339.0,0.3003);(340.0,0.900901);(341.0,2.102102);(342.0,0.900901);(343.0,0.600601);(344.0,0.1001);(345.0,0.1001);(351.0,0.1001);(352.0,3.403403);(353.0,1.501502);(354.0,1.001001);(355.0,2.002002);(356.0,1.201201);(357.0,0.900901);(358.0,0.2002);(366.0,0.3003);(367.0,0.4004);(368.0,1.201201);(369.0,1.001001);(370.0,0.800801);(371.0,0.4004);(372.0,0.3003);(373.0,0.2002);(374.0,0.1001);(380.0,0.700701);(381.0,0.600601);(382.0,0.800801);(383.0,0.600601);(384.0,1.301301);(385.0,0.700701);(386.0,0.4004);(387.0,0.3003);(394.0,0.1001);(395.0,0.4004);(396.0,1.101101);(397.0,1.101101);(398.0,1.601602);(399.0,1.001001);(400.0,0.500501);(401.0,1.001001);(402.0,0.3003);(410.0,0.3003);(411.0,0.800801);(412.0,2.802803);(413.0,1.701702);(414.0,0.700701);(415.0,1.101101);(416.0,0.2002);(417.0,0.1001);(426.0,0.800801);(427.0,0.700701);(428.0,1.101101);(429.0,0.700701);(430.0,0.4004);(440.0,0.1001);(441.0,0.2002);(442.0,0.600601);(443.0,0.500501);(444.0,0.500501);(445.0,0.2002);(454.0,0.3003);(455.0,0.1001);(456.0,0.3003);(457.0,0.2002);(458.0,0.3003);(461.0,0.1001);(467.0,0.2002);(468.0,0.900901);(469.0,1.401401);(470.0,3.503504);(471.0,2.702703);(472.0,1.701702);(473.0,0.900901);(474.0,1.401401);(475.0,1.401401);(476.0,0.600601);(483.0,0.4004);(484.0,2.802803);(485.0,3.503504);(486.0,4.104104);(487.0,2.502503);(488.0,1.301301);(489.0,1.101101);(490.0,0.4004);(491.0,0.2002);(498.0,0.2002);(499.0,1.201201);(500.0,4.804805)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,2.202202);(86.0,0.1001);(88.0,0.2002);(89.0,7.307307);(90.0,1.201201);(91.0,3.803804);(92.0,0.3003);(93.0,1.601602);(94.0,0.3003);(95.0,1.901902);(96.0,1.301301);(97.0,0.3003);(99.0,8.308308);(100.0,0.700701);(101.0,0.500501);(102.0,1.001001);(103.0,1.701702);(104.0,0.700701);(105.0,1.401401);(106.0,0.3003);(107.0,1.301301);(108.0,0.3003);(109.0,1.401401);(111.0,1.101101);(112.0,0.1001);(113.0,0.1001);(115.0,2.002002);(116.0,0.1001);(117.0,1.301301);(118.0,0.600601);(119.0,0.800801);(120.0,0.2002);(121.0,1.201201);(122.0,0.700701);(123.0,2.402402);(124.0,0.3003);(125.0,3.303303);(126.0,0.600601);(127.0,0.500501);(129.0,0.4004);(131.0,0.3003);(133.0,0.500501);(135.0,2.902903);(136.0,1.601602);(137.0,1.601602);(138.0,0.2002);(139.0,0.600601);(140.0,0.3003);(141.0,0.2002);(142.0,0.3003);(146.0,0.3003);(149.0,1.201201);(150.0,0.4004);(151.0,1.501502);(152.0,0.500501);(153.0,4.004004);(154.0,0.3003);(155.0,1.401401);(157.0,0.1001);(158.0,0.1001);(160.0,0.2002);(161.0,1.401401);(162.0,9.209209);(163.0,2.202202);(164.0,0.2002);(165.0,0.900901);(166.0,3.603604);(167.0,2.302302);(168.0,1.401401);(170.0,0.2002);(171.0,0.1001);(174.0,0.1001);(175.0,0.900901);(176.0,0.3003);(177.0,16.016016);(178.0,2.302302);(179.0,11.611612);(180.0,1.601602);(181.0,5.005005);(182.0,0.700701);(183.0,0.4004);(184.0,0.4004);(185.0,0.3003);(187.0,0.700701);(190.0,0.4004);(191.0,1.701702);(192.0,56.356356);(193.0,10.910911);(194.0,3.703704);(195.0,1.001001);(196.0,2.702703);(197.0,0.500501);(198.0,0.3003);(200.0,0.900901);(201.0,2.302302);(202.0,0.900901);(203.0,0.4004);(204.0,0.2002);(205.0,0.800801);(206.0,1.101101);(207.0,13.913914);(208.0,7.607608);(209.0,100.0);(210.0,17.017017);(211.0,4.404404);(212.0,0.4004);(213.0,0.2002);(214.0,0.1001);(216.0,0.3003);(217.0,0.700701);(218.0,0.900901);(219.0,0.4004);(221.0,0.700701);(222.0,12.212212);(223.0,4.304304);(224.0,2.602603);(225.0,2.402402);(226.0,0.4004);(227.0,0.3003);(229.0,0.1001);(233.0,3.603604);(234.0,0.500501);(235.0,0.500501);(236.0,0.1001);(240.0,0.1001);(243.0,0.1001);(248.0,0.2002);(250.0,0.3003);(251.0,6.606607);(252.0,0.800801);(253.0,0.2002);(258.0,0.1001);(269.0,0.1001);(281.0,0.700701);(283.0,0.3003);(285.0,0.1001);(297.0,0.4004);(298.0,0.4004);(331.0,0.4004);(341.0,0.1001);(357.0,0.4004);(358.0,0.1001);(373.0,0.2002);(386.0,0.1001);(398.0,0.2002);(403.0,0.4004);(404.0,0.2002);(413.0,0.1001);(414.0,0.1001);(415.0,0.800801);(416.0,0.3003);(417.0,0.2002);(418.0,0.2002);(428.0,0.3003);(429.0,0.500501);(430.0,0.500501);(431.0,2.102102);(432.0,0.800801);(433.0,0.2002);(444.0,0.4004);(445.0,5.105105);(446.0,11.811812);(447.0,5.905906);(448.0,2.302302);(449.0,0.2002);(452.0,0.1001)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,3.703704);(86.0,0.600601);(87.0,1.801802);(88.0,1.501502);(89.0,15.915916);(90.0,3.303303);(91.0,11.311311);(92.0,3.503504);(93.0,3.503504);(94.0,0.600601);(95.0,2.902903);(96.0,3.103103);(97.0,2.402402);(98.0,1.001001);(99.0,11.711712);(100.0,1.201201);(101.0,1.601602);(102.0,1.901902);(103.0,6.606607);(104.0,2.102102);(105.0,7.507508);(106.0,1.101101);(107.0,3.003003);(108.0,0.700701);(109.0,2.802803);(110.0,1.301301);(111.0,2.002002);(112.0,0.500501);(113.0,0.900901);(114.0,0.3003);(115.0,6.506507);(116.0,1.501502);(117.0,7.807808);(118.0,1.901902);(119.0,5.905906);(120.0,1.201201);(121.0,3.103103);(122.0,0.700701);(123.0,2.302302);(124.0,0.700701);(125.0,1.701702);(126.0,1.001001);(127.0,1.501502);(128.0,1.201201);(129.0,1.901902);(130.0,0.500501);(131.0,5.805806);(132.0,1.801802);(133.0,22.222222);(134.0,3.403403);(135.0,8.908909);(136.0,4.104104);(137.0,4.204204);(138.0,1.701702);(139.0,1.901902);(140.0,0.700701);(141.0,1.901902);(142.0,0.500501);(143.0,2.402402);(144.0,0.500501);(145.0,2.902903);(146.0,5.505506);(147.0,25.025025);(148.0,6.906907);(149.0,10.610611);(150.0,2.602603);(151.0,7.407407);(152.0,2.202202);(153.0,3.203203);(154.0,0.700701);(155.0,1.501502);(156.0,0.4004);(157.0,1.901902);(158.0,0.500501);(159.0,1.101101);(160.0,1.201201);(161.0,5.605606);(162.0,14.114114);(163.0,6.106106);(164.0,2.202202);(165.0,5.205205);(166.0,6.706707);(167.0,3.303303);(168.0,1.101101);(169.0,1.201201);(170.0,0.600601);(171.0,1.501502);(172.0,0.4004);(173.0,1.801802);(174.0,0.800801);(175.0,3.603604);(176.0,1.401401);(177.0,25.525526);(178.0,5.905906);(179.0,26.126126);(180.0,5.005005);(181.0,5.905906);(182.0,1.201201);(183.0,2.602603);(184.0,0.900901);(185.0,1.201201);(186.0,0.900901);(187.0,1.101101);(188.0,0.4004);(189.0,1.601602);(190.0,2.302302);(191.0,6.006006);(192.0,100.0);(193.0,23.523524);(194.0,9.50951);(195.0,3.403403);(196.0,2.202202);(197.0,1.601602);(198.0,0.600601);(199.0,0.800801);(200.0,0.500501);(201.0,0.800801);(202.0,0.500501);(203.0,2.402402);(204.0,1.101101);(205.0,3.603604);(206.0,2.702703);(207.0,27.327327);(208.0,6.406406);(209.0,67.767768);(210.0,12.212212);(211.0,4.604605);(212.0,0.900901);(213.0,0.900901);(214.0,0.600601);(215.0,0.900901);(216.0,0.900901);(217.0,1.201201);(218.0,1.501502);(219.0,2.602603);(220.0,1.101101);(221.0,3.603604);(222.0,52.852853);(223.0,13.013013);(224.0,3.803804);(225.0,4.104104);(226.0,0.900901);(227.0,0.800801);(228.0,0.800801);(229.0,6.806807);(230.0,2.002002);(231.0,0.900901);(232.0,0.700701);(233.0,3.703704);(234.0,1.601602);(235.0,7.607608);(236.0,5.005005);(237.0,14.314314);(238.0,3.003003);(239.0,8.708709);(240.0,3.103103);(241.0,2.202202);(242.0,0.800801);(243.0,0.700701);(244.0,9.309309);(245.0,3.003003);(246.0,0.3003);(247.0,0.600601);(248.0,0.900901);(249.0,2.802803);(250.0,0.800801);(251.0,2.502503);(252.0,1.301301);(253.0,3.503504);(254.0,1.101101);(255.0,1.801802);(256.0,0.500501);(257.0,0.500501);(258.0,0.2002);(259.0,0.4004);(260.0,0.1001);(261.0,0.3003);(262.0,0.2002);(263.0,0.600601);(264.0,0.3003);(265.0,2.002002);(266.0,1.201201);(267.0,3.003003);(268.0,5.905906);(269.0,3.303303);(270.0,1.701702);(271.0,0.600601);(272.0,0.3003);(273.0,0.4004);(274.0,0.1001);(275.0,0.4004);(276.0,0.1001);(277.0,0.700701);(278.0,0.4004);(279.0,1.301301);(280.0,1.101101);(281.0,8.508509);(282.0,2.802803);(283.0,3.103103);(284.0,0.800801);(285.0,0.700701);(286.0,0.2002);(287.0,0.3003);(288.0,0.2002);(289.0,0.600601);(290.0,0.3003);(291.0,1.301301);(292.0,0.500501);(293.0,1.001001);(294.0,1.001001);(295.0,6.606607);(296.0,30.530531);(297.0,10.31031);(298.0,4.104104);(299.0,1.201201);(300.0,0.3003);(301.0,0.3003);(302.0,0.1001);(303.0,0.1001);(304.0,0.1001);(305.0,0.600601);(306.0,1.001001);(307.0,14.414414);(308.0,4.404404);(309.0,2.902903);(310.0,0.700701);(311.0,0.800801);(312.0,0.3003);(313.0,0.500501);(314.0,0.3003);(315.0,0.3003);(316.0,0.1001);(317.0,0.3003);(318.0,0.1001);(319.0,0.2002);(320.0,0.1001);(321.0,0.4004);(322.0,0.900901);(323.0,9.309309);(324.0,3.003003);(325.0,1.801802);(326.0,0.500501);(327.0,0.700701);(328.0,0.4004);(329.0,0.500501);(330.0,0.2002);(331.0,0.3003);(332.0,0.1001);(333.0,0.1001);(334.0,0.1001);(335.0,0.1001);(337.0,0.2002);(338.0,0.2002);(339.0,0.4004);(340.0,0.3003);(341.0,1.201201);(342.0,0.700701);(343.0,2.102102);(344.0,1.101101);(345.0,0.600601);(346.0,0.2002);(347.0,0.1001);(351.0,0.1001);(352.0,0.1001);(353.0,0.4004);(354.0,0.600601);(355.0,1.301301);(356.0,0.600601);(357.0,0.800801);(358.0,0.3003);(359.0,0.4004);(360.0,0.1001);(361.0,0.1001);(362.0,0.1001);(363.0,0.1001);(364.0,0.1001);(365.0,0.1001);(366.0,0.1001);(367.0,0.4004);(368.0,0.600601);(369.0,5.105105);(370.0,2.602603);(371.0,2.102102);(372.0,2.202202);(373.0,1.201201);(374.0,0.4004);(375.0,0.3003);(376.0,0.1001);(377.0,0.1001);(379.0,0.1001);(380.0,0.1001);(381.0,0.3003);(382.0,0.3003);(383.0,0.700701);(384.0,0.700701);(385.0,3.803804);(386.0,1.601602);(387.0,1.001001);(388.0,0.3003);(389.0,0.2002);(391.0,0.1001);(393.0,0.1001);(394.0,0.1001);(395.0,0.2002);(396.0,0.2002);(397.0,0.4004);(398.0,0.500501);(399.0,1.701702);(400.0,3.803804);(401.0,2.102102);(402.0,0.900901);(403.0,1.701702);(404.0,0.600601);(405.0,0.2002);(411.0,0.2002);(412.0,0.3003);(413.0,1.201201);(414.0,0.700701);(415.0,0.700701);(416.0,0.3003);(417.0,0.1001);(418.0,0.1001);(426.0,0.1001);(427.0,0.3003);(428.0,0.900901);(429.0,2.302302);(430.0,1.301301);(431.0,0.700701);(432.0,0.3003);(433.0,0.1001);(441.0,0.1001);(442.0,0.1001);(443.0,0.2002);(444.0,0.3003);(445.0,0.800801);(446.0,0.800801);(447.0,0.4004);(448.0,0.2002);(455.0,0.2002);(456.0,0.2002);(457.0,0.2002);(458.0,0.2002);(459.0,0.4004);(460.0,0.500501);(461.0,0.500501);(462.0,0.3003);(463.0,0.1001);(469.0,0.1001);(470.0,0.3003);(471.0,1.201201);(472.0,1.701702);(473.0,3.003003);(474.0,2.402402);(475.0,1.901902);(476.0,1.201201);(477.0,0.4004);(478.0,0.1001);(484.0,0.1001);(485.0,0.3003);(486.0,0.4004);(487.0,0.800801);(488.0,0.700701);(489.0,0.900901);(490.0,1.801802);(491.0,1.301301);(492.0,0.500501);(493.0,0.2002);(494.0,0.1001);(499.0,0.2002);(500.0,0.800801)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,2.902903);(86.0,0.3003);(87.0,1.301301);(88.0,2.102102);(89.0,67.967968);(90.0,7.507508);(91.0,10.810811);(92.0,1.001001);(93.0,1.501502);(94.0,0.500501);(95.0,1.801802);(96.0,0.900901);(97.0,2.202202);(98.0,0.900901);(99.0,8.508509);(100.0,1.601602);(101.0,1.201201);(102.0,1.301301);(103.0,5.505506);(104.0,2.002002);(105.0,4.604605);(106.0,0.500501);(107.0,2.802803);(108.0,0.600601);(109.0,1.901902);(110.0,0.600601);(111.0,1.101101);(112.0,1.101101);(113.0,0.500501);(115.0,5.805806);(116.0,1.201201);(117.0,7.707708);(118.0,1.701702);(119.0,4.404404);(120.0,0.900901);(121.0,3.203203);(122.0,0.500501);(123.0,1.201201);(124.0,1.201201);(125.0,1.801802);(126.0,1.501502);(127.0,0.800801);(128.0,0.800801);(129.0,1.101101);(130.0,0.900901);(131.0,5.605606);(132.0,1.001001);(133.0,16.616617);(134.0,3.003003);(135.0,9.90991);(136.0,2.602603);(137.0,3.903904);(138.0,0.500501);(139.0,0.600601);(140.0,0.700701);(141.0,0.900901);(142.0,0.600601);(143.0,1.401401);(144.0,0.3003);(145.0,1.601602);(146.0,0.700701);(147.0,17.817818);(148.0,4.404404);(149.0,8.108108);(150.0,1.601602);(151.0,3.203203);(152.0,1.101101);(153.0,0.800801);(154.0,1.001001);(155.0,0.800801);(156.0,0.600601);(157.0,0.900901);(158.0,0.700701);(159.0,0.700701);(160.0,1.201201);(161.0,3.503504);(162.0,11.311311);(163.0,6.406406);(164.0,2.002002);(165.0,5.705706);(166.0,3.503504);(167.0,2.502503);(168.0,0.700701);(169.0,0.700701);(170.0,0.4004);(171.0,0.600601);(172.0,0.4004);(173.0,1.101101);(174.0,1.001001);(175.0,3.303303);(176.0,1.701702);(177.0,20.620621);(178.0,5.605606);(179.0,14.914915);(180.0,3.703704);(181.0,2.202202);(182.0,0.500501);(183.0,0.700701);(184.0,0.500501);(185.0,0.700701);(186.0,0.4004);(187.0,1.201201);(188.0,0.3003);(189.0,1.201201);(190.0,6.206206);(191.0,8.708709);(192.0,61.661662);(193.0,24.824825);(194.0,19.51952);(195.0,4.404404);(196.0,1.201201);(197.0,0.3003);(198.0,0.4004);(199.0,0.500501);(200.0,0.2002);(201.0,0.3003);(202.0,2.202202);(203.0,6.106106);(204.0,2.502503);(205.0,5.905906);(206.0,2.802803);(207.0,13.313313);(208.0,5.905906);(209.0,34.334334);(210.0,6.306306);(211.0,1.501502);(212.0,0.4004);(213.0,0.1001);(214.0,0.2002);(215.0,0.4004);(216.0,1.201201);(217.0,3.503504);(218.0,1.801802);(219.0,1.501502);(220.0,2.802803);(221.0,10.710711);(222.0,8.008008);(223.0,4.704705);(224.0,2.002002);(225.0,0.500501);(226.0,0.2002);(227.0,1.101101);(228.0,4.904905);(229.0,1.501502);(230.0,0.700701);(231.0,0.600601);(232.0,0.900901);(233.0,1.901902);(234.0,2.102102);(235.0,2.202202);(236.0,3.503504);(237.0,1.601602);(238.0,1.601602);(239.0,100.0);(240.0,19.019019);(241.0,5.405405);(242.0,1.201201);(243.0,1.401401);(244.0,0.700701);(245.0,0.1001);(246.0,0.3003);(247.0,0.4004);(248.0,0.800801);(249.0,1.201201);(250.0,1.201201);(251.0,6.706707);(252.0,3.103103);(253.0,2.402402);(254.0,1.001001);(255.0,1.001001);(256.0,0.4004);(257.0,0.3003);(258.0,1.201201);(259.0,2.402402);(260.0,0.500501);(261.0,0.2002);(262.0,0.1001);(263.0,0.2002);(264.0,0.700701);(265.0,1.401401);(266.0,1.201201);(267.0,2.402402);(268.0,1.701702);(269.0,0.800801);(270.0,0.700701);(271.0,0.2002);(272.0,0.2002);(273.0,0.1001);(274.0,0.1001);(276.0,0.1001);(277.0,0.1001);(278.0,0.900901);(279.0,1.201201);(280.0,1.901902);(281.0,3.003003);(282.0,1.801802);(283.0,1.101101);(284.0,0.4004);(285.0,0.1001);(288.0,0.3003);(289.0,0.2002);(290.0,1.001001);(291.0,0.3003);(292.0,0.500501);(293.0,0.600601);(294.0,1.601602);(295.0,0.900901);(296.0,0.800801);(297.0,0.600601);(298.0,0.500501);(299.0,0.2002);(300.0,0.1001);(304.0,0.4004);(305.0,0.3003);(306.0,3.303303);(307.0,1.001001);(308.0,0.700701);(309.0,0.500501);(310.0,0.800801);(311.0,0.600601);(312.0,0.500501);(313.0,0.4004);(314.0,0.2002);(318.0,0.1001);(319.0,0.2002);(320.0,3.803804);(321.0,1.001001);(322.0,1.001001);(323.0,0.4004);(324.0,0.800801);(325.0,0.800801);(326.0,0.600601);(327.0,1.601602);(328.0,0.500501);(329.0,0.3003);(330.0,0.1001);(336.0,0.2002);(337.0,0.3003);(338.0,0.700701);(339.0,0.3003);(340.0,0.900901);(341.0,2.102102);(342.0,0.900901);(343.0,0.600601);(344.0,0.1001);(345.0,0.1001);(351.0,0.1001);(352.0,3.403403);(353.0,1.501502);(354.0,1.001001);(355.0,2.002002);(356.0,1.201201);(357.0,0.900901);(358.0,0.2002);(366.0,0.3003);(367.0,0.4004);(368.0,1.201201);(369.0,1.001001);(370.0,0.800801);(371.0,0.4004);(372.0,0.3003);(373.0,0.2002);(374.0,0.1001);(380.0,0.700701);(381.0,0.600601);(382.0,0.800801);(383.0,0.600601);(384.0,1.301301);(385.0,0.700701);(386.0,0.4004);(387.0,0.3003);(394.0,0.1001);(395.0,0.4004);(396.0,1.101101);(397.0,1.101101);(398.0,1.601602);(399.0,1.001001);(400.0,0.500501);(401.0,1.001001);(402.0,0.3003);(410.0,0.3003);(411.0,0.800801);(412.0,2.802803);(413.0,1.701702);(414.0,0.700701);(415.0,1.101101);(416.0,0.2002);(417.0,0.1001);(426.0,0.800801);(427.0,0.700701);(428.0,1.101101);(429.0,0.700701);(430.0,0.4004);(440.0,0.1001);(441.0,0.2002);(442.0,0.600601);(443.0,0.500501);(444.0,0.500501);(445.0,0.2002);(454.0,0.3003);(455.0,0.1001);(456.0,0.3003);(457.0,0.2002);(458.0,0.3003);(461.0,0.1001);(467.0,0.2002);(468.0,0.900901);(469.0,1.401401);(470.0,3.503504);(471.0,2.702703);(472.0,1.701702);(473.0,0.900901);(474.0,1.401401);(475.0,1.401401);(476.0,0.600601);(483.0,0.4004);(484.0,2.802803);(485.0,3.503504);(486.0,4.104104);(487.0,2.502503);(488.0,1.301301);(489.0,1.101101);(490.0,0.4004);(491.0,0.2002);(498.0,0.2002);(499.0,1.201201);(500.0,4.804805)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,2.202202);(86.0,0.1001);(88.0,0.2002);(89.0,7.307307);(90.0,1.201201);(91.0,3.803804);(92.0,0.3003);(93.0,1.601602);(94.0,0.3003);(95.0,1.901902);(96.0,1.301301);(97.0,0.3003);(99.0,8.308308);(100.0,0.700701);(101.0,0.500501);(102.0,1.001001);(103.0,1.701702);(104.0,0.700701);(105.0,1.401401);(106.0,0.3003);(107.0,1.301301);(108.0,0.3003);(109.0,1.401401);(111.0,1.101101);(112.0,0.1001);(113.0,0.1001);(115.0,2.002002);(116.0,0.1001);(117.0,1.301301);(118.0,0.600601);(119.0,0.800801);(120.0,0.2002);(121.0,1.201201);(122.0,0.700701);(123.0,2.402402);(124.0,0.3003);(125.0,3.303303);(126.0,0.600601);(127.0,0.500501);(129.0,0.4004);(131.0,0.3003);(133.0,0.500501);(135.0,2.902903);(136.0,1.601602);(137.0,1.601602);(138.0,0.2002);(139.0,0.600601);(140.0,0.3003);(141.0,0.2002);(142.0,0.3003);(146.0,0.3003);(149.0,1.201201);(150.0,0.4004);(151.0,1.501502);(152.0,0.500501);(153.0,4.004004);(154.0,0.3003);(155.0,1.401401);(157.0,0.1001);(158.0,0.1001);(160.0,0.2002);(161.0,1.401401);(162.0,9.209209);(163.0,2.202202);(164.0,0.2002);(165.0,0.900901);(166.0,3.603604);(167.0,2.302302);(168.0,1.401401);(170.0,0.2002);(171.0,0.1001);(174.0,0.1001);(175.0,0.900901);(176.0,0.3003);(177.0,16.016016);(178.0,2.302302);(179.0,11.611612);(180.0,1.601602);(181.0,5.005005);(182.0,0.700701);(183.0,0.4004);(184.0,0.4004);(185.0,0.3003);(187.0,0.700701);(190.0,0.4004);(191.0,1.701702);(192.0,56.356356);(193.0,10.910911);(194.0,3.703704);(195.0,1.001001);(196.0,2.702703);(197.0,0.500501);(198.0,0.3003);(200.0,0.900901);(201.0,2.302302);(202.0,0.900901);(203.0,0.4004);(204.0,0.2002);(205.0,0.800801);(206.0,1.101101);(207.0,13.913914);(208.0,7.607608);(209.0,100.0);(210.0,17.017017);(211.0,4.404404);(212.0,0.4004);(213.0,0.2002);(214.0,0.1001);(216.0,0.3003);(217.0,0.700701);(218.0,0.900901);(219.0,0.4004);(221.0,0.700701);(222.0,12.212212);(223.0,4.304304);(224.0,2.602603);(225.0,2.402402);(226.0,0.4004);(227.0,0.3003);(229.0,0.1001);(233.0,3.603604);(234.0,0.500501);(235.0,0.500501);(236.0,0.1001);(240.0,0.1001);(243.0,0.1001);(248.0,0.2002);(250.0,0.3003);(251.0,6.606607);(252.0,0.800801);(253.0,0.2002);(258.0,0.1001);(269.0,0.1001);(281.0,0.700701);(283.0,0.3003);(285.0,0.1001);(297.0,0.4004);(298.0,0.4004);(331.0,0.4004);(341.0,0.1001);(357.0,0.4004);(358.0,0.1001);(373.0,0.2002);(386.0,0.1001);(398.0,0.2002);(403.0,0.4004);(404.0,0.2002);(413.0,0.1001);(414.0,0.1001);(415.0,0.800801);(416.0,0.3003);(417.0,0.2002);(418.0,0.2002);(428.0,0.3003);(429.0,0.500501);(430.0,0.500501);(431.0,2.102102);(432.0,0.800801);(433.0,0.2002);(444.0,0.4004);(445.0,5.105105);(446.0,11.811812);(447.0,5.905906);(448.0,2.302302);(449.0,0.2002);(452.0,0.1001)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.023456481);(109.0284026,1.276989584);(110.0362272,0.9162902245);(122.0362272,2.495555068);(123.0440518,2.395584675);(124.0518764,2.739676808);(125.059701,1.386494604);(136.0154921,3.134340106);(137.0233167,1.326467896);(138.0311413,1.423518181);(150.0311413,1.701702948);(150.0675256,1.113554639);(152.0104062,1.329004237);(175.0389659,0.8978056167);(177.0546151,0.9373059161);(216.0417046,1.33102555);(256.0366187,1.082834118);(258.0522679,1.963770012);(259.0600925,0.9830543981);(260.0679171,2.217875262);(271.0600925,0.9020184311);(272.0679171,3.055012097);(273.0757417,2.145053749);(274.0835663,3.536768525);(284.0679171,2.386338242);(285.0757417,1.80970437);(286.047182,2.040922402);(287.0550066,3.826814704);(301.0706558,1.222524572);(302.0784804,5.040249162);(303.0818799,0.9246458188)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.29970641);(99.02606472,1.741946679);(113.0417139,3.099815461);(115.0573631,3.751212293);(128.0651877,0.6206531897);(129.0730123,4.996779809);(195.0835756,0.8718021083);(196.0914002,0.7238149981);(213.0761518,2.529331299);(227.091801,1.592650297);(229.1074502,1.604924095);(280.0945397,0.9665453647);(281.06598,2.689077227);(281.1023643,0.6408531366);(282.0677715,0.6444254294);(296.0894538,0.6546244521);(402.1313155,1.120441034);(404.1469647,0.7494219617);(416.1469647,0.867981006);(417.1547893,0.7953883705);(444.1418788,0.8114959783);(445.1497034,3.28567818);(446.1520172,1.163573011);(446.157528,3.437735662);(447.1598434,1.217937596);(447.1653526,1.583166503);(488.1864885,0.6069530978);(502.1657534,1.223807342);(503.173578,7.977015382);(504.1756298,3.414617753);(505.174094,1.590190875)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(27.02292522,1.023456481);(109.0284026,1.276989584);(110.0362272,0.9162902245);(122.0362272,2.495555068);(123.0440518,2.395584675);(124.0518764,2.739676808);(125.059701,1.386494604);(136.0154921,3.134340106);(137.0233167,1.326467896);(138.0311413,1.423518181);(150.0311413,1.701702948);(150.0675256,1.113554639);(152.0104062,1.329004237);(175.0389659,0.8978056167);(177.0546151,0.9373059161);(216.0417046,1.33102555);(256.0366187,1.082834118);(258.0522679,1.963770012);(259.0600925,0.9830543981);(260.0679171,2.217875262);(271.0600925,0.9020184311);(272.0679171,3.055012097);(273.0757417,2.145053749);(274.0835663,3.536768525);(284.0679171,2.386338242);(285.0757417,1.80970437);(286.047182,2.040922402);(287.0550066,3.826814704);(301.0706558,1.222524572);(302.0784804,5.040249162);(303.0818799,0.9246458188)
LC-MS/MS	DI-ESI-qTof	Negative	Not Available	View Spectrum	(125.021622,983.0);(134.0336,655.0);(149.059189,481.0);(151.00087,2769.0);(152.003265,188.0);(158.035522,241.0);(164.007965,3517.0);(165.008347,208.0);(169.010086,176.0);(173.055405,364.0);(174.028351,1325.0);(175.035294,160.0);(177.012421,213.0);(185.020447,229.0);(191.065933,243.0);(195.997253,2362.0);(199.036697,1166.0);(200.042877,565.0);(201.015762,1421.0);(202.025421,280.0);(214.058319,447.0);(215.051437,709.0);(216.036346,419.0);(217.045486,692.0);(227.029144,414.0);(230.054581,261.0);(233.082275,495.0);(239.067215,151.0);(240.040604,491.0);(241.041901,705.0);(242.051086,4550.0);(243.058487,450.0);(248.102173,221.0);(257.077026,3630.0);(258.047974,1753.0);(259.052887,384.0);(268.033966,579.0);(283.053955,1115.0);(286.042511,8908.0);(291.667084,330.0);(291.707642,550.0);(301.065674,27741.0)
LC-MS/MS	DI-ESI-qTof	Positive	Not Available	View Spectrum	(117.031036,2332.0);(121.06179,323.0);(121.06179,323.0);(123.040604,1334.0);(125.020187,318.0);(134.033752,3131.0);(135.038284,414.0);(136.047073,613.0);(137.055771,2627.0);(145.024002,5082.0);(146.028198,289.0);(149.055145,11452.0);(150.058273,562.0);(151.03421,970.0);(153.014969,93758.0);(154.017487,3328.0);(155.048859,284.0);(162.026459,857.0);(163.033096,8432.0);(164.038788,468.0);(166.020935,759.0);(171.024902,3106.0);(173.054626,291.0);(177.049759,24056.0);(178.051956,1402.0);(179.028534,4201.0);(186.052155,1774.0);(187.041565,355.0);(201.048492,717.0);(215.066574,373.0);(219.059875,691.0);(242.051239,378.0);(259.049469,688.0);(270.04483,527.0);(285.066284,383.0);(287.044647,2107.0);(303.076721,475.0)
LC-MS/MS	LC-ESI-qTof	Positive	Not Available	View Spectrum	(95.050766,192.0);(95.392593,124.0);(95.659096,112.0);(97.028137,188.0);(97.110916,140.0);(97.448563,124.0);(98.031006,124.0);(98.074364,52.0);(98.141388,136.0);(99.020775,52.0);(99.63768,92.0);(99.750954,52.0);(99.991631,188.0);(101.169319,136.0);(101.720596,148.0);(101.881248,208.0);(102.047264,176.0);(102.132523,48.0);(103.051796,192.0);(103.32782,172.0);(103.642616,64.0);(104.056381,156.0);(105.03524,136.0);(105.582619,132.0);(106.040321,368.0);(106.675484,52.0);(106.689873,156.0);(106.823891,188.0);(106.947006,180.0);(107.006706,152.0);(107.691338,152.0);(108.084129,168.0);(108.309792,176.0);(108.527397,180.0);(109.025589,148.0);(109.75209,140.0);(110.370148,140.0);(110.742653,184.0);(111.013008,156.0);(111.866051,204.0);(111.913986,140.0);(112.007133,124.0);(112.049263,136.0);(113.825981,144.0);(113.887573,208.0);(114.719582,216.0);(114.900856,48.0);(115.642357,108.0);(115.775093,180.0);(116.051521,104.0);(116.732201,132.0);(117.034027,1588.0);(117.070053,144.0);(118.037903,364.0);(118.300766,180.0);(119.046631,180.0);(120.220001,132.0);(120.654671,184.0);(121.061378,160.0);(121.177742,140.0);(121.46273,140.0);(121.498199,216.0);(122.037315,308.0);(122.403381,156.0);(122.674377,184.0);(122.824326,148.0);(123.043388,480.0);(123.686089,160.0);(124.013908,164.0);(124.042725,212.0);(125.021225,288.0);(125.0439,172.0);(125.059334,396.0);(125.507835,180.0);(125.909508,140.0);(126.045784,124.0);(128.06488,124.0);(128.46611,228.0);(129.333832,40.0);(130.358948,172.0);(130.989182,212.0);(131.447449,116.0);(131.543304,216.0);(133.003723,52.0);(133.608093,208.0);(134.036194,1440.0);(134.719269,132.0);(135.041992,508.0);(135.804901,168.0);(136.013733,132.0);(136.052338,316.0);(136.180908,164.0);(136.506271,200.0);(136.794785,272.0);(137.016022,184.0);(137.060013,888.0);(137.305054,56.0);(138.977646,224.0);(139.038651,128.0);(139.080902,204.0);(139.623642,80.0);(139.684784,136.0);(140.306488,172.0);(140.381943,40.0);(140.403168,176.0);(140.953201,132.0);(140.993378,148.0);(141.069016,136.0);(141.835968,196.0);(142.493332,60.0);(142.643051,144.0);(142.745285,96.0);(143.917633,68.0);(144.235367,208.0);(144.48407,112.0);(144.859924,164.0);(144.886276,100.0);(144.958145,92.0);(145.027802,1236.0);(145.073364,164.0);(145.423401,64.0);(145.6371,68.0);(146.032379,160.0);(146.5103,112.0);(147.044693,164.0);(147.146988,92.0);(148.494858,192.0);(148.98761,240.0);(149.060684,2080.0);(149.890274,88.0);(149.997513,56.0);(150.060425,348.0);(150.974136,248.0);(151.039474,308.0);(151.074417,116.0);(151.53714,52.0);(151.718491,152.0);(152.015274,124.0);(152.106094,184.0);(152.587585,136.0);(152.656433,160.0);(152.753769,112.0);(152.907364,148.0);(152.951141,220.0);(152.97821,304.0);(153.018951,15224.0);(153.084625,72.0);(153.113525,184.0);(153.141266,52.0);(153.232407,80.0);(153.29155,104.0);(153.445602,108.0);(153.725555,44.0);(153.774918,104.0);(153.816879,60.0);(153.908218,120.0);(153.967484,212.0);(154.023041,672.0);(154.288712,56.0);(155.022583,376.0);(155.058533,132.0);(155.219666,92.0);(156.066391,40.0);(156.121094,48.0);(156.240494,76.0);(156.561584,56.0);(156.703568,220.0);(157.102463,120.0);(158.074387,188.0);(160.042343,156.0);(161.061188,208.0);(161.673035,116.0);(162.026749,476.0);(163.036606,488.0);(163.175064,136.0);(163.914978,112.0);(164.154984,260.0);(164.213638,36.0);(165.511856,112.0);(166.022324,196.0);(166.050003,140.0);(167.024796,232.0);(168.025558,156.0);(168.065338,236.0);(168.260422,164.0);(169.058197,196.0);(170.077682,176.0);(171.023651,176.0);(172.06131,172.0);(173.05719,168.0);(173.259109,136.0);(175.074478,208.0);(175.949539,104.0);(176.599594,228.0);(176.6763,84.0);(176.880066,112.0);(177.055176,4528.0);(177.099838,52.0);(177.22171,64.0);(177.306503,60.0);(177.370117,64.0);(177.449646,88.0);(178.056839,468.0);(178.610153,128.0);(178.745834,152.0);(179.036926,772.0);(179.419693,44.0);(180.041412,224.0);(180.228394,80.0);(180.827423,36.0);(180.977325,148.0);(181.060333,172.0);(181.312164,56.0);(182.015015,136.0);(183.044891,240.0);(185.064636,232.0);(186.040649,188.0);(186.059647,88.0);(187.030121,180.0);(187.065506,152.0);(187.765762,36.0);(190.431534,156.0);(191.080276,460.0);(192.063721,184.0);(192.903168,140.0);(193.085663,164.0);(196.056244,188.0);(197.066071,188.0);(200.0504,132.0);(201.056366,272.0);(202.059769,144.0);(202.314468,40.0);(202.368256,64.0);(204.041794,252.0);(206.946671,132.0);(208.541656,56.0);(212.051346,132.0);(214.06752,356.0);(215.067993,196.0);(218.472565,144.0);(219.064743,176.0);(224.056107,196.0);(225.046295,168.0);(227.984863,176.0);(228.041962,208.0);(230.04808,164.0);(231.060471,132.0);(242.053543,308.0);(243.062943,132.0);(244.937637,112.0);(245.043564,268.0);(253.05275,192.0);(258.052429,504.0);(258.972778,172.0);(260.056488,160.0);(261.071716,148.0);(267.071259,132.0);(268.990509,140.0);(269.049255,80.0);(270.059662,208.0);(271.058746,120.0);(273.389008,104.0);(274.120056,108.0);(285.075684,168.0);(286.042358,276.0);(287.058777,736.0);(287.145844,52.0);(287.503448,52.0);(288.052795,172.0);(299.780914,64.0);(301.073578,168.0);(303.087677,424.0);(306.245728,136.0);(317.925598,108.0);(371.96814,184.0);(380.546387,164.0);(421.706329,108.0);(442.984436,108.0);(469.755402,116.0);(529.026428,52.0);(772.130005,108.0);(823.916931,156.0);(850.910889,228.0);(851.526367,152.0);(933.226013,128.0);(959.701355,124.0);(982.768555,148.0);(1004.128418,228.0);(1005.926636,216.0);(1021.947815,224.0);(1023.405334,176.0);(1042.434937,40.0);(1054.104858,168.0);(1066.801636,188.0);(1066.89917,68.0);(1117.776367,180.0);(1127.900146,212.0);(1128.421509,212.0);(1132.891968,228.0);(1182.2948,152.0);(1200.113403,188.0);(1208.705933,152.0);(1211.496094,184.0);(1218.780884,160.0);(1231.843628,208.0);(1243.908813,156.0);(1249.3479,136.0);(1250.262573,136.0);(1275.384399,176.0);(1281.974731,84.0);(1284.755371,148.0);(1301.129517,188.0);(1306.281982,188.0);(1315.505737,168.0);(1319.38501,272.0);(1322.785034,132.0);(1329.66333,148.0);(1334.988403,40.0);(1337.294678,116.0);(1344.96228,192.0);(1350.932251,128.0);(1362.309326,228.0);(1377.255127,236.0);(1391.134155,152.0);(1393.730957,168.0);(1401.148682,172.0);(1404.093018,184.0);(1404.309326,272.0);(1405.279053,200.0);(1406.525269,188.0);(1414.036865,144.0);(1414.253906,240.0);(1422.243896,124.0);(1424.368774,140.0);(1426.720825,140.0);(1429.759644,136.0);(1430.738159,204.0);(1432.507812,124.0);(1438.646118,192.0);(1441.161011,152.0);(1441.49353,92.0);(1444.321045,200.0);(1451.591431,172.0);(1452.076782,48.0);(1458.880127,184.0);(1461.838745,120.0);(1477.818604,128.0);(1485.960938,212.0);(1493.20459,148.0);(1498.924316,84.0)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(125.0236,1.296416);(136.0159,0.743642);(151.0027,0.845273);(164.0115,1.990481);(174.0319,0.76843);(199.0395,0.820485);(201.0163,0.594913);(242.059,1.61866);(257.0799,1.445144);(258.0558,0.599871);(283.0616,0.609786);(286.0463,3.25963);(301.0715,100.0)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(136.051,0.721256);(146.0374,0.777825);(149.0605,5.911469);(151.0029,28.949229);(151.0381,0.989959);(151.0647,0.551549);(152.0143,1.272804);(158.0386,5.54377);(164.0105,72.054872);(164.0424,1.654646);(164.0525,0.820252);(164.0681,0.961674);(164.0976,0.834394);(164.1265,0.862679);(164.5952,0.523264);(165.0188,0.509122);(172.054,1.951633);(173.0297,0.664687);(173.0608,5.23264);(174.0313,22.627634);(174.0617,0.636402);(175.0395,1.230378);(176.0162,0.593975);(176.0475,1.909207);(177.0179,2.008203);(183.0463,0.721256);(185.0263,3.1113);(186.0661,0.721256);(187.0382,1.541508);(188.047,2.913308);(191.0701,3.804271);(192.0266,0.664687);(198.0338,2.588036);(199.0385,19.17692);(200.0158,3.068873);(200.0468,7.523688);(201.0175,22.10437);(201.0608,0.834394);(202.0246,2.135483);(203.0297,0.763683);(211.0752,0.664687);(212.0493,1.074813);(213.0521,2.036487);(213.07,0.565691);(214.0641,4.553811);(215.0357,11.016829);(215.0735,3.577995);(215.1203,0.608118);(216.0396,4.596238);(217.0496,5.260925);(218.0604,0.820252);(224.0455,1.880922);(225.0518,0.890963);(227.0362,6.873144);(230.0551,2.17791);(230.0771,0.62226);(233.0791,4.553811);(239.0736,2.602178);(240.0434,6.335738);(241.0496,11.540093);(241.0873,0.707114);(242.0566,44.067317);(242.1017,1.018244);(242.1383,0.523264);(242.1995,0.537406);(242.8863,0.707114);(243.0359,0.74954);(255.062,0.579833);(257.0809,20.011314);(257.129,0.947532);(258.0526,13.802857);(258.0982,0.678829);(259.0619,1.781926);(261.076,0.678829);(267.0344,0.523264);(268.0382,7.481261);(269.0858,0.565691);(283.0613,7.877245);(283.1017,0.608118);(285.0412,3.634564);(285.0695,0.509122);(286.0478,41.7197);(286.1042,1.612219);(286.1462,0.664687);(286.2063,0.692971);(286.3362,0.62226);(301.07,100.0)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(106.0386,0.508906);(107.013,34.260269);(107.0405,0.87241);(107.0573,0.817884);(108.0215,100.0);(108.0537,3.217012);(108.095,0.83606);(108.1188,1.181389);(109.0269,1.126863);(118.0393,0.708833);(118.0479,0.727008);(119.0152,1.690294);(119.0354,0.508906);(120.0223,4.216648);(121.0265,2.071974);(122.0037,0.981461);(122.037,0.690658);(124.0151,5.379862);(125.0239,3.198837);(125.5712,0.527081);(129.0357,1.599418);(130.0431,2.108324);(132.0183,1.163213);(133.0284,3.780443);(134.0368,34.096692);(134.0709,1.235914);(134.0839,0.636132);(135.0033,0.926936);(135.0444,21.937477);(135.1553,0.527081);(136.0159,53.598691);(136.0684,0.672483);(136.0995,0.508906);(136.1237,0.545256);(137.0229,1.981098);(140.064,0.563431);(143.0499,3.162486);(144.0559,1.054162);(146.0386,1.017812);(148.0501,1.417666);(151.0031,27.935296);(151.0327,0.508906);(151.0427,1.054162);(151.0613,0.581607);(152.0108,0.817884);(154.0428,0.563431);(155.0567,0.83606);(157.0334,0.817884);(157.0683,0.563431);(158.0367,7.669938);(158.067,0.999636);(160.0116,2.908033);(161.0231,1.181389);(164.0109,25.899673);(164.0492,1.054162);(164.0709,0.508906);(165.0233,1.817521);(167.0474,0.545256);(170.0441,0.508906);(171.044,5.507088);(172.0515,3.653217);(173.0239,3.180662);(173.0646,0.999636);(174.0315,8.742276);(175.0381,4.961832);(176.0492,3.45329);(177.0164,4.961832);(183.0443,2.071974);(184.0174,0.527081);(185.0264,0.799709);(185.0598,3.689567);(186.0674,1.908397);(187.0465,3.398764);(187.9034,0.545256);(188.0451,1.32679);(191.0815,0.617957);(196.0472,1.981098);(197.0262,0.708833);(197.0577,1.78117);(197.0671,0.763359);(198.0294,3.48964);(199.0375,10.650672);(199.0835,0.508906);(200.0491,2.599055);(201.0183,10.577972);(201.061,0.999636);(202.0259,3.053435);(203.0376,1.072337);(211.0436,0.527081);(213.0561,5.925118);(214.065,2.998909);(215.0328,3.562341);(216.0441,1.653944);(223.0347,0.981461);(224.0415,0.581607);(225.059,0.672483);(227.0335,1.399491);(227.0486,0.672483);(229.0404,1.490367);(239.0383,0.617957);(240.0378,2.308252);(241.051,4.489277);(241.0888,0.690658);(242.0558,1.599418);(243.0253,1.272265);(243.0398,1.054162);(244.8736,0.636132);(257.0445,2.399128);(269.0426,1.254089);(274.0601,0.672483);(277.2713,0.727008);(285.0389,7.615413)
LC-MS/MS	Linear Ion Trap	negative	Not Available	View Spectrum	(125.146221,19.36163);(149.19404,0.891803);(151.161212,4.585415);(158.176641,0.870227);(164.129282,4.502322);(173.212984,2.321513);(174.165494,4.399437);(175.181582,0.937539);(185.147196,1.098919);(191.221498,0.549246);(198.197229,0.642149);(199.185194,13.378217);(200.185027,1.903073);(201.158807,3.507464);(202.166124,0.83802);(213.221647,0.955359);(214.221881,1.377408);(215.198422,7.326359);(216.191602,0.890938);(217.196144,4.193561);(224.221089,3.149416);(225.19915,0.574875);(227.176382,7.667677);(230.200573,0.797115);(233.214493,5.798289);(239.240281,6.741156);(240.166151,3.621786);(241.189224,3.412449);(242.181927,56.01074);(255.160947,0.681819);(257.196539,30.283407);(258.13268,15.821788);(259.166371,1.522694);(268.139298,5.413687);(283.171832,38.398171);(286.081878,100.0)
LC-MS/MS	Linear Ion Trap	negative	Not Available	View Spectrum	(125.308799,10.158586);(151.31982,2.302281);(158.357581,0.518504);(164.33449,2.41148);(173.387613,1.269479);(174.367129,2.611828);(175.333336,0.645021);(185.366371,0.66789);(199.376871,8.278174);(200.333337,1.849841);(201.293873,2.115443);(202.250004,0.623786);(213.382863,0.685087);(214.423555,0.828133);(215.39473,4.423371);(217.354285,2.728628);(224.370799,1.984885);(227.331028,4.642653);(233.419466,3.476316);(239.398398,4.034441);(240.292553,2.66572);(241.333338,2.251843);(242.325619,39.773214);(257.326144,22.117223);(258.277986,12.424275);(259.278726,1.136349);(268.265897,4.05539);(283.296228,29.499964);(286.120787,100.0);(287.122471,0.612847);(301.20995,1.872905);(302.151065,19.503516)
LC-MS/MS	LC-ESI-TOF	negative	Not Available	View Spectrum	(125.0257,3.303303);(151.0037,3.703704);(164.0121,3.803804);(196.0012,2.402402);(199.0403,1.601602);(233.0818,1.601602);(240.0421,2.502503);(241.0506,3.003003);(242.0593,13.713714);(243.0621,2.502503);(257.0818,10.810811);(258.0536,4.804805);(258.0861,1.601602);(259.0571,1.601602);(268.0383,2.102102);(283.0622,2.902903);(286.0486,29.52953);(287.0515,3.603604);(301.0722,100.0);(302.0756,9.60961);(303.0773,1.701702)
LC-MS/MS	LC-ESI-TOF	negative	Not Available	View Spectrum	(107.0142,11.911912);(108.0231,87.987988);(123.0103,16.516517);(124.0172,23.223223);(134.0379,79.479479);(135.0448,20.620621);(136.0169,100.0);(151.0042,56.756757);(152.0116,11.211211);(158.0418,13.913914);(159.0421,11.311311);(164.0118,53.353353);(174.0321,12.112112);(196.0011,15.815816);(199.0394,12.812813);(200.043,11.311311);(201.0188,11.611612);(214.0667,14.114114);(240.042,10.910911);(241.0513,24.524525);(242.06,18.718719);(243.0297,11.211211);(285.0403,35.535536)
LC-MS/MS	LC-ESI-TOF	negative	Not Available	View Spectrum	(242.0605,0.3003);(257.0818,0.500501);(258.0573,0.2002);(283.0607,0.2002);(286.0487,1.201201);(287.0515,0.2002);(301.0724,100.0);(302.0756,11.811812);(303.0775,1.701702);(304.084,0.2002)
LC-MS/MS	LC-ESI-TOF	negative	Not Available	View Spectrum	(108.0223,22.222222);(134.0379,46.646647);(136.0174,34.034034);(151.0039,74.874875);(164.0119,100.0);(196.0023,41.741742);(201.0214,21.921922);(241.0506,19.51952);(242.0582,33.833834);(285.0402,22.722723);(286.0487,26.226226)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(111.0037,3.832117);(145.0309,5.656934);(149.0551,4.379562);(151.04,4.014599);(153.0168,44.160584);(177.0517,47.810219);(179.036,8.211679);(303.0867,100.0)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(145.0248,28.196721);(149.0597,8.52459);(151.0748,7.213115);(153.0171,100.0);(153.0499,10.491803);(177.053,86.229508);(177.068,8.196721);(179.0363,18.688525);(303.0801,11.147541)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(117.0308,24.367089);(136.045,7.911392);(149.0558,9.493671);(153.0157,100.0)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(116.952769,0.645347);(137.023172,1.686336);(144.989974,3.282667);(149.007033,0.506788);(151.028889,4.125046);(152.988927,24.835137);(164.033873,2.337607);(175.073347,1.114629);(177.020637,100.0);(179.02249,45.915431);(182.03584,1.235491);(183.050184,5.957706);(201.051885,1.419568);(209.071329,1.522336);(219.080551,3.098895);(222.899456,1.610453);(223.931295,0.921508);(224.941674,38.087107);(225.937292,0.612051);(228.962815,0.663642);(230.93485,0.661623);(238.890425,0.631475);(239.86869,1.45784);(242.972368,2.631863);(255.044543,1.259458);(256.159452,0.652448);(256.960892,1.066581);(259.067731,0.586816);(261.091985,3.166353);(262.916672,0.599916);(263.416672,3.962403);(263.916672,3.866893);(264.40534,9.679594);(264.833339,0.894388);(267.076923,1.010689);(271.166673,0.703982);(271.416673,0.665349);(271.916673,0.604494);(272.333339,0.818327);(273.004087,2.060296);(275.081329,0.741184);(285.017819,17.751266);(288.000006,0.837665);(288.33334,0.547832);(293.40217,1.171639);(293.916673,0.87534);(293.916673,0.87534)
LC-MS/MS	Not Available	positive	Not Available	View Spectrum	(95.050766,1.261167);(95.392593,0.814503);(95.659096,0.735681);(97.028137,1.234892);(97.110916,0.919601);(97.448563,0.814503);(98.031006,0.814503);(98.074364,0.341566);(98.141388,0.893326);(99.020775,0.341566);(99.63768,0.604309);(99.750954,0.341566);(99.991631,1.234892);(101.169319,0.893326);(101.720596,0.972149);(101.881248,1.366264);(102.047264,1.156069);(102.132523,0.315292);(103.051796,1.261167);(103.32782,1.129795);(103.642616,0.420389);(104.056381,1.024698);(105.03524,0.893326);(105.582619,0.867052);(106.040321,2.417236);(106.675484,0.341566);(106.689873,1.024698);(106.823891,1.234892);(106.947006,1.182344);(107.006706,0.998424);(107.691338,0.998424);(108.084129,1.103521);(108.309792,1.156069);(108.527397,1.182344);(109.025589,0.972149);(109.75209,0.919601);(110.370148,0.919601);(110.742653,1.208618);(111.013008,1.024698);(111.866051,1.339989);(111.913986,0.919601);(112.007133,0.814503);(112.049263,0.893326);(113.825981,0.945875);(113.887573,1.366264);(114.719582,1.418812);(114.900856,0.315292);(115.642357,0.709406);(115.775093,1.182344);(116.051521,0.683132);(116.732201,0.867052);(117.034027,10.430899);(117.070053,0.945875);(118.037903,2.390962);(118.300766,1.182344);(119.046631,1.182344);(120.220001,0.867052);(120.654671,1.208618);(121.061378,1.050972);(121.177742,0.919601);(121.46273,0.919601);(121.498199,1.418812);(122.037315,2.023121);(122.403381,1.024698);(122.674377,1.208618);(122.824326,0.972149);(123.043388,3.152916);(123.686089,1.050972);(124.013908,1.077246);(124.042725,1.392538);(125.021225,1.89175);(125.0439,1.129795);(125.059334,2.601156);(125.507835,1.182344);(125.909508,0.919601);(126.045784,0.814503);(128.06488,0.814503);(128.46611,1.497635);(129.333832,0.262743);(130.358948,1.129795);(130.989182,1.392538);(131.447449,0.761955);(131.543304,1.418812);(133.003723,0.341566);(133.608093,1.366264);(134.036194,9.458749);(134.719269,0.867052);(135.041992,3.336837);(135.804901,1.103521);(136.013733,0.867052);(136.052338,2.07567);(136.180908,1.077246);(136.506271,1.313715);(136.794785,1.786653);(137.016022,1.208618);(137.060013,5.832895);(137.305054,0.36784);(138.977646,1.471361);(139.038651,0.840778);(139.080902,1.339989);(139.623642,0.525486);(139.684784,0.893326);(140.306488,1.129795);(140.381943,0.262743);(140.403168,1.156069);(140.953201,0.867052);(140.993378,0.972149);(141.069016,0.893326);(141.835968,1.287441);(142.493332,0.394115);(142.643051,0.945875);(142.745285,0.630583);(143.917633,0.446663);(144.235367,1.366264);(144.48407,0.735681);(144.859924,1.077246);(144.886276,0.656858);(144.958145,0.604309);(145.027802,8.11876);(145.073364,1.077246);(145.423401,0.420389);(145.6371,0.446663);(146.032379,1.050972);(146.5103,0.735681);(147.044693,1.077246);(147.146988,0.604309);(148.494858,1.261167);(148.98761,1.576458);(149.060684,13.662638);(149.890274,0.578035);(149.997513,0.36784);(150.060425,2.285864);(150.974136,1.629007);(151.039474,2.023121);(151.074417,0.761955);(151.53714,0.341566);(151.718491,0.998424);(152.015274,0.814503);(152.106094,1.208618);(152.587585,0.893326);(152.656433,1.050972);(152.753769,0.735681);(152.907364,0.972149);(152.951141,1.445087);(152.97821,1.996847);(153.018951,100.0);(153.084625,0.472937);(153.113525,1.208618);(153.141266,0.341566);(153.232407,0.525486);(153.29155,0.683132);(153.445602,0.709406);(153.725555,0.289017);(153.774918,0.683132);(153.816879,0.394115);(153.908218,0.788229);(153.967484,1.392538);(154.023041,4.414083);(154.288712,0.36784);(155.022583,2.469785);(155.058533,0.867052);(155.219666,0.604309);(156.066391,0.262743);(156.121094,0.315292);(156.240494,0.499212);(156.561584,0.36784);(156.703568,1.445087);(157.102463,0.788229);(158.074387,1.234892);(160.042343,1.024698);(161.061188,1.366264);(161.673035,0.761955);(162.026749,3.126642);(163.036606,3.205465);(163.175064,0.893326);(163.914978,0.735681);(164.154984,1.70783);(164.213638,0.236469);(165.511856,0.735681);(166.022324,1.287441);(166.050003,0.919601);(167.024796,1.52391);(168.025558,1.024698);(168.065338,1.550184);(168.260422,1.077246);(169.058197,1.287441);(170.077682,1.156069);(171.023651,1.156069);(172.06131,1.129795);(173.05719,1.103521);(173.259109,0.893326);(175.074478,1.366264);(175.949539,0.683132);(176.599594,1.497635);(176.6763,0.55176);(176.880066,0.735681);(177.055176,29.742512);(177.099838,0.341566);(177.22171,0.420389);(177.306503,0.394115);(177.370117,0.420389);(177.449646,0.578035);(178.056839,3.074094);(178.610153,0.840778);(178.745834,0.998424);(179.036926,5.070941);(179.419693,0.289017);(180.041412,1.471361);(180.228394,0.525486);(180.827423,0.236469);(180.977325,0.972149);(181.060333,1.129795);(181.312164,0.36784);(182.015015,0.893326);(183.044891,1.576458);(185.064636,1.52391);(186.040649,1.234892);(186.059647,0.578035);(187.030121,1.182344);(187.065506,0.998424);(187.765762,0.236469);(190.431534,1.024698);(191.080276,3.021545);(192.063721,1.208618);(192.903168,0.919601);(193.085663,1.077246);(196.056244,1.234892);(197.066071,1.234892);(200.0504,0.867052);(201.056366,1.786653);(202.059769,0.945875);(202.314468,0.262743);(202.368256,0.420389);(204.041794,1.655281);(206.946671,0.867052);(208.541656,0.36784);(212.051346,0.867052);(214.06752,2.338413);(215.067993,1.287441);(218.472565,0.945875);(219.064743,1.156069);(224.056107,1.287441);(225.046295,1.103521);(227.984863,1.156069);(228.041962,1.366264);(230.04808,1.077246);(231.060471,0.867052);(242.053543,2.023121);(243.062943,0.867052);(244.937637,0.735681);(245.043564,1.760378);(253.05275,1.261167);(258.052429,3.310562);(258.972778,1.129795);(260.056488,1.050972);(261.071716,0.972149);(267.071259,0.867052);(268.990509,0.919601);(269.049255,0.525486);(270.059662,1.366264);(271.058746,0.788229);(273.389008,0.683132);(274.120056,0.709406);(285.075684,1.103521);(286.042358,1.812927);(287.058777,4.834472);(287.145844,0.341566);(287.503448,0.341566);(288.052795,1.129795);(299.780914,0.420389);(301.073578,1.103521);(303.087677,2.785076);(306.245728,0.893326);(317.925598,0.709406);(371.96814,1.208618);(380.546387,1.077246);(421.706329,0.709406);(442.984436,0.709406);(469.755402,0.761955);(529.026428,0.341566);(772.130005,0.709406);(823.916931,1.024698);(850.910889,1.497635);(851.526367,0.998424);(933.226013,0.840778);(959.701355,0.814503);(982.768555,0.972149);(1004.128418,1.497635);(1005.926636,1.418812);(1021.947815,1.471361);(1023.405334,1.156069);(1042.434937,0.262743);(1054.104858,1.103521);(1066.801636,1.234892);(1066.89917,0.446663);(1117.776367,1.182344);(1127.900146,1.392538);(1128.421509,1.392538);(1132.891968,1.497635);(1182.2948,0.998424);(1200.113403,1.234892);(1208.705933,0.998424);(1211.496094,1.208618);(1218.780884,1.050972);(1231.843628,1.366264);(1243.908813,1.024698);(1249.3479,0.893326);(1250.262573,0.893326);(1275.384399,1.156069);(1281.974731,0.55176);(1284.755371,0.972149);(1301.129517,1.234892);(1306.281982,1.234892);(1315.505737,1.103521);(1319.38501,1.786653);(1322.785034,0.867052);(1329.66333,0.972149);(1334.988403,0.262743);(1337.294678,0.761955);(1344.96228,1.261167);(1350.932251,0.840778);(1362.309326,1.497635);(1377.255127,1.550184);(1391.134155,0.998424);(1393.730957,1.103521);(1401.148682,1.129795);(1404.093018,1.208618);(1404.309326,1.786653);(1405.279053,1.313715);(1406.525269,1.234892);(1414.036865,0.945875);(1414.253906,1.576458);(1422.243896,0.814503);(1424.368774,0.919601);(1426.720825,0.919601);(1429.759644,0.893326);(1430.738159,1.339989);(1432.507812,0.814503);(1438.646118,1.261167);(1441.161011,0.998424);(1441.49353,0.604309);(1444.321045,1.313715);(1451.591431,1.129795);(1452.076782,0.315292);(1458.880127,1.208618);(1461.838745,0.788229);(1477.818604,0.840778);(1485.960938,1.392538);(1493.20459,0.972149);(1498.924316,0.55176)
LC-MS/MS	Not Available	positive	Not Available	View Spectrum	(70.000801,0.187258);(77.526581,0.209487);(78.049316,0.318609);(79.017715,0.163683);(82.2136,0.146843);(83.014801,0.532137);(85.033463,0.143475);(89.038589,7.129963);(90.042252,0.899244);(90.075989,0.144822);(91.055901,0.947743);(91.924515,0.075442);(92.999062,0.229021);(93.033607,0.634523);(93.072273,0.216896);(94.041832,0.298401);(95.050652,0.212855);(97.010689,0.134045);(97.030548,0.940333);(98.03437,0.24384);(98.082024,0.082178);(98.247871,0.179175);(101.775452,0.175134);(103.056915,0.152905);(104.056999,0.076116);(105.029274,0.199383);(105.046555,0.33208);(106.041809,0.776651);(108.349442,0.206119);(108.750031,0.127982);(109.029449,0.18187);(109.063545,0.101712);(110.036423,0.166377);(110.066803,0.101712);(111.006927,1.106037);(111.043358,0.906654);(112.988297,0.10508);(115.053047,0.096997);(117.034416,8.634765);(117.070351,0.309178);(117.247398,0.166377);(118.038177,0.522707);(119.042786,0.246534);(119.059822,0.196689);(121.066719,0.330733);(121.204422,0.223632);(122.036247,0.806289);(123.045509,2.452546);(124.050232,0.165703);(125.024353,0.568511);(125.054741,0.351615);(126.061157,0.125962);(127.038338,0.139433);(128.288681,0.090935);(129.017853,0.154252);(129.07341,0.109122);(130.998215,0.142801);(131.047119,0.560428);(133.031693,0.20073);(133.069427,0.285603);(134.036713,5.77335);(135.010498,0.084199);(135.043762,3.755944);(136.052338,1.139716);(137.025131,0.502499);(137.060822,4.045589);(138.066528,0.183217);(138.758148,0.043783);(139.067047,0.109122);(140.062973,0.116531);(141.023056,0.114511);(141.067245,0.080831);(143.649216,0.151558);(144.801254,0.10508);(145.030106,5.891228);(145.072754,0.216896);(146.034882,0.121246);(147.010254,0.119226);(147.792404,0.08622);(148.05217,0.102386);(148.268829,0.199383);(149.060883,11.129074);(149.330826,0.081505);(150.028992,0.185911);(150.065201,1.27174);(150.987289,0.136739);(151.04097,1.302725);(151.077271,0.668876);(151.898224,0.196015);(152.047241,0.142128);(152.972839,0.164356);(153.019577,100.0);(153.057159,0.480944);(153.083221,0.196689);(153.281067,0.066686);(154.022491,6.803945);(154.47496,0.071401);(155.018646,0.128656);(155.038681,0.103059);(155.176025,0.080157);(155.26442,0.058602);(155.290085,0.082852);(155.312164,0.136065);(156.186218,0.082852);(157.068756,0.178502);(157.41568,0.049846);(158.076157,0.136065);(159.050186,0.127982);(160.053314,0.352962);(161.057556,0.17446);(161.688919,0.130677);(162.032822,0.670223);(162.445816,0.055234);(162.904236,0.166377);(163.003174,0.125288);(163.040268,4.505651);(163.134979,0.187932);(165.150787,0.085546);(165.392136,0.066686);(166.029953,0.654057);(168.058029,0.18187);(169.064514,0.247882);(170.020905,0.252597);(170.865143,0.096324);(171.030853,1.897506);(172.034119,0.101039);(173.06189,0.101039);(173.182495,0.053887);(173.250824,0.127309);(175.072922,0.28695);(176.050293,0.211508);(176.082214,0.123267);(176.96434,0.156947);(177.056015,40.64786);(177.092972,0.27011);(177.48613,0.063991);(177.585388,0.084872);(178.027069,0.31322);(178.060089,2.759029);(179.035721,5.08494);(179.126999,0.085546);(179.255646,0.111143);(179.356934,0.090935);(180.039978,0.66214);(181.248734,0.078137);(181.580826,0.074769);(183.014969,0.109122);(184.05249,0.06197);(184.075394,0.158968);(186.029221,0.071401);(187.044586,0.300422);(187.07991,0.086893);(189.018173,0.125962);(190.064133,0.156273);(191.069824,0.182543);(192.07428,0.086893);(194.048523,0.087567);(197.06218,0.25125);(197.23967,0.239125);(198.06778,0.126635);(200.35051,0.061297);(200.505035,0.080831);(201.054626,1.118835);(202.057968,0.20814);(203.038925,0.423015);(204.045715,0.12192);(204.371689,0.18187);(204.460312,0.066686);(205.054688,0.154252);(208.771606,0.099018);(210.026596,0.144149);(211.077347,0.092282);(213.053986,0.107101);(215.073944,0.940333);(217.095932,0.156947);(219.068665,0.615662);(224.046555,0.118552);(227.064713,0.070727);(228.041397,0.120573);(229.045395,0.208813);(231.063431,0.111816);(237.081024,0.235083);(238.065689,0.151558);(242.060822,0.271457);(243.062012,0.109795);(251.706696,0.257985);(253.045792,0.187258);(254.06015,0.371822);(260.078857,0.139433);(261.044861,0.17446);(261.082336,0.285603);(262.080933,0.173787);(269.048065,0.214876);(270.049255,0.334101);(271.067017,0.218917);(279.090424,0.109122);(285.081451,1.238061);(286.082581,0.150211);(287.057526,1.660402);(302.073151,0.127309);(302.846191,0.082852);(303.0896,26.768514);(303.209656,0.076116);(303.759552,0.127309);(304.093658,3.647496);(304.146545,0.127982);(306.060852,0.090935);(1408.157104,0.053887);(1440.146973,0.193994);(1570.792969,0.118552);(1755.002563,0.162335);(1874.014038,0.120573);(1932.898071,0.109122);(1976.787109,0.136065);(2004.688599,0.159641)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(83.01196,1.3);(107.01305,2.2);(108.02069,8.31);(125.02309,5.91);(134.03461,5.21);(135.04349,3.2);(136.01486,12.51);(149.05894,1.2);(151.00154,11.81);(152.00786,1.5);(158.03471,2.4);(164.00974,27.23);(165.0143,2.7);(174.03125,6.01);(175.03484,1.3);(199.03825,5.51);(200.04665,3.5);(201.01804,6.01);(202.02722,1.9);(214.06047,2.3);(215.0316,2.7);(216.04123,1.9);(217.05214,1.0);(227.04102,1.0);(240.03943,1.4);(241.04684,3.3);(242.05719,10.21);(257.08011,4.4);(258.05151,2.3);(259.06137,1.2);(268.03555,1.1);(283.05405,2.4);(285.0387,1.7);(286.04926,11.51);(287.04724,3.3);(301.0701,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(64.9979,3.84);(80.0222,1.04);(83.0078,6.69);(107.0081,8.82);(108.0161,12.61);(120.0148,1.24);(124.009,1.58);(125.0179,16.0);(134.0308,21.69);(135.0371,3.52);(136.0101,28.51);(149.0542,6.18);(150.9975,53.64);(152.0053,3.58);(158.0309,6.87);(164.0051,100.0);(165.0132,2.38);(172.045,1.73);(173.0514,3.89);(174.0253,20.68);(175.0347,1.48);(176.0411,1.96);(177.0126,4.81);(185.0165,3.17);(187.0317,2.77);(188.0408,3.95);(191.0632,3.24);(198.0229,2.11);(199.0338,18.73);(200.041,10.3);(201.0128,21.32);(202.0213,2.96);(213.048,3.14);(214.0572,6.42);(215.0358,10.45);(216.037,4.94);(217.0431,4.52);(224.0419,3.08);(227.0271,7.22);(230.0511,2.76);(233.0739,2.65);(239.0648,1.34);(240.0361,6.87);(241.0436,9.94);(242.0514,39.65);(244.0295,1.08);(257.0747,20.54);(258.0461,12.06);(259.0525,1.58);(267.02,1.03);(268.0306,8.07);(269.0358,1.39);(283.0548,6.65);(285.0339,7.73);(286.0413,41.6);(301.065,80.24)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(125.0181,2.2);(136.0102,1.13);(150.997,3.28);(164.0049,4.58);(174.0262,1.13);(199.0326,1.66);(201.0129,1.39);(242.0519,3.94);(257.0755,3.09);(258.0473,1.39);(283.054,1.59);(286.0415,8.03);(301.065,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(65.00174,5.91);(80.03146,2.0);(83.01234,11.51);(93.99993,1.0);(96.01879,1.7);(107.01328,41.34);(108.01995,57.66);(109.02222,5.51);(117.03458,1.0);(119.01207,1.7);(120.01946,2.3);(124.01399,4.2);(125.02381,4.3);(129.0367,2.6);(131.03992,1.0);(132.02089,1.8);(133.02545,2.8);(134.03508,44.74);(135.04306,23.62);(136.01488,100.0);(137.02388,5.91);(143.04652,3.7);(149.02524,1.5);(151.00159,63.36);(152.00589,9.41);(153.01016,1.7);(158.03445,18.52);(160.01659,1.7);(162.03615,1.0);(164.01073,80.78);(165.01689,5.21);(171.04582,4.6);(172.04932,7.11);(173.02408,4.5);(174.02782,9.51);(175.03633,6.51);(176.04704,6.01);(177.02019,5.01);(179.60202,1.0);(182.03424,1.8);(183.04553,3.7);(184.022,1.3);(185.05368,7.31);(186.06609,3.7);(187.03238,1.4);(188.04593,1.8);(192.7446,1.0);(196.05278,1.7);(198.02505,3.1);(199.04161,17.62);(200.04416,11.11);(201.0132,6.81);(202.02672,2.5);(203.03502,2.5);(211.03624,1.6);(212.039,1.3);(213.05688,6.01);(214.06279,6.71);(215.02988,12.81);(216.04628,1.7);(224.05215,2.1);(227.04388,1.6);(228.03018,1.0);(230.05104,1.1);(239.03169,1.3);(240.04169,6.41);(241.04655,5.71);(242.04668,5.81);(243.0242,3.1);(257.05447,1.1);(271.02548,2.1);(285.04105,14.61);(286.04901,2.0);(292.54495,1.0);(299.77557,1.1)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(83.01342,1.45);(107.01189,4.4);(108.0187,1.61);(109.01547,2.04);(123.0406,3.11);(125.02361,1.18);(132.01974,1.13);(134.03856,7.89);(136.01328,6.87);(149.0603,12.67);(151.00291,30.65);(152.00122,2.04);(154.01268,1.07);(164.01547,2.2);(166.02829,1.07);(177.01532,3.6);(199.03862,2.2);(201.01918,2.09);(216.04807,1.07);(242.05698,1.18);(251.03082,1.07);(266.50055,1.23);(283.05435,1.34);(284.03665,1.45);(286.04324,1.29);(299.04727,1.02);(300.05432,2.15);(301.07001,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(83.01257,2.01);(107.01247,2.89);(108.01944,4.72);(125.0229,7.7);(134.03624,7.01);(135.04439,1.05);(136.01575,11.89);(137.01987,1.46);(149.05978,1.07);(151.00237,12.68);(158.03691,2.82);(164.00919,27.43);(165.01477,2.07);(172.04901,1.63);(173.05869,3.25);(174.03009,8.01);(175.03841,2.01);(185.02206,1.48);(199.03719,5.64);(200.04312,2.08);(201.0162,5.87);(213.05244,1.85);(214.06445,1.2);(215.03412,2.98);(217.04968,1.45);(218.05061,1.07);(227.03291,2.14);(233.08284,1.06);(240.03749,1.68);(241.05298,3.97);(242.05408,11.55);(243.05518,1.91);(257.08139,4.82);(258.05093,4.46);(259.05402,1.13);(283.05881,5.42);(285.04367,1.77);(286.04816,11.85);(287.05048,3.6);(301.07095,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(65.00183,3.4);(80.02785,6.21);(81.02919,1.5);(83.01199,7.81);(84.99638,1.2);(96.01877,3.7);(107.01282,30.93);(108.02012,76.68);(109.02102,2.6);(110.02377,1.5);(119.01134,1.8);(124.01196,5.71);(125.02222,9.51);(129.03369,1.6);(133.02455,1.7);(134.03589,47.55);(135.04208,13.31);(136.01427,100.0);(137.01866,5.81);(143.04724,3.2);(145.02994,1.0);(148.04997,2.0);(149.06017,5.31);(151.00191,55.66);(152.00618,5.51);(153.06546,1.0);(154.04085,1.1);(158.03369,16.42);(160.01448,2.3);(161.02167,2.2);(164.00923,77.98);(165.01651,6.71);(171.04352,3.2);(172.05022,5.71);(173.01808,3.0);(174.02856,8.11);(175.03822,5.61);(176.0471,6.41);(177.01529,7.31);(184.05495,1.2);(185.05597,2.1);(186.06877,1.2);(187.07288,1.3);(188.04558,1.5);(198.03036,2.8);(199.04138,8.61);(200.04895,5.01);(201.01544,8.51);(202.0202,1.9);(203.02904,1.7);(213.05418,7.61);(214.06071,7.31);(215.03413,4.4);(216.03821,2.2);(217.03743,1.2);(222.0257,1.5);(227.03397,1.6);(233.08299,1.1);(240.04552,1.5);(241.05064,9.71);(242.0517,4.0);(243.0269,2.2);(257.04135,2.1);(268.03748,2.3);(269.03476,1.1);(285.0376,11.91);(286.04407,5.01)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.0232,1.17);(41.0391,3.25);(43.0172,1.52);(55.0162,1.31);(65.0389,1.8);(67.0184,10.78);(68.9977,12.17);(77.0383,1.68);(79.0193,1.28);(83.0134,1.19);(89.0388,29.84);(91.0534,4.27);(93.0306,1.48);(97.0269,2.77);(103.0062,4.52);(106.042,1.26);(111.0087,1.64);(117.0323,15.04);(121.0611,1.11);(122.0343,1.18);(123.0434,2.6);(125.0225,1.44);(131.0467,1.67);(134.0372,4.61);(136.0502,1.33);(137.0639,2.15);(145.0279,10.58);(149.0588,15.95);(153.0181,100.0);(177.0553,3.03);(179.0269,1.15);(287.0489,1.26)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(93.03244,3.35);(97.02725,2.22);(117.03029,3.1);(118.03655,1.58);(123.04311,1.27);(124.05551,1.52);(131.04807,1.71);(145.02542,13.48);(146.03769,1.46);(149.05829,1.33);(151.04195,1.58);(153.0192,40.51);(154.02077,3.48);(177.05521,26.9);(179.02803,1.58);(183.05522,1.14);(191.05246,1.84);(250.10646,1.52);(259.0636,1.33);(270.03949,1.2);(286.05106,1.08);(302.07181,1.77);(303.08615,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(125.02278,1.9);(151.00157,1.2);(164.00813,1.5);(174.02979,1.0);(199.03783,1.3);(242.05637,3.5);(257.08099,2.5);(258.05157,1.3);(283.05847,1.1);(286.04605,6.51);(301.06964,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(153.0181,22.99);(177.0544,27.17);(179.0328,6.16);(225.0135,1.75);(285.0692,1.23);(303.0866,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(68.9986,1.06);(89.0373,2.38);(111.0097,1.09);(117.0327,4.75);(123.0402,1.53);(137.0589,4.27);(145.0275,13.62);(146.9966,4.34);(149.0611,2.64);(151.0723,1.3);(153.0186,100.0);(175.0711,1.24);(177.0546,85.31);(179.0329,13.32);(201.0536,2.05);(261.0744,1.01);(285.0719,1.65);(303.0846,15.42)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(66.00746,3.6);(80.02604,18.92);(83.01466,13.11);(93.03468,9.61);(96.01492,4.8);(107.01539,30.13);(108.02029,100.0);(109.02544,12.91);(115.04768,4.2);(119.0155,4.0);(124.01296,4.2);(129.03468,3.8);(130.04123,4.6);(132.02119,4.4);(133.02585,42.04);(134.03635,52.75);(135.04393,38.24);(136.0162,14.71);(143.04982,4.4);(144.04817,6.61);(145.02347,4.4);(151.00343,21.12);(153.02843,9.41);(158.03215,4.0);(161.04501,6.01);(170.04552,5.21);(171.0463,4.8);(173.02513,6.21);(174.02368,8.21);(175.04007,6.21);(176.03993,4.2);(181.03532,9.21);(183.03821,12.51);(185.05771,4.6);(188.05061,3.6);(197.06174,3.6);(198.03677,7.61);(200.04465,4.2);(201.01422,4.4);(215.01886,4.4);(227.03212,4.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(83.01257,2.0);(107.01247,2.9);(108.01944,4.7);(125.0229,7.71);(134.03624,7.01);(135.04439,1.1);(136.01575,11.91);(137.01987,1.5);(149.05978,1.1);(151.00237,12.71);(158.03691,2.8);(164.00919,27.43);(165.01477,2.1);(172.04901,1.6);(173.05869,3.3);(174.03009,8.01);(175.03841,2.0);(185.02206,1.5);(187.03674,1.0);(199.03719,5.61);(200.04312,2.1);(201.0162,5.91);(213.05244,1.9);(214.06445,1.2);(215.03412,3.0);(216.04059,1.0);(217.04968,1.5);(218.05061,1.1);(227.03291,2.1);(233.08284,1.1);(240.03749,1.7);(241.05298,4.0);(242.05408,11.51);(243.05518,1.9);(257.08139,4.8);(258.05093,4.5);(259.05402,1.1);(267.03189,1.0);(268.03421,1.0);(283.05881,5.41);(285.04367,1.8);(286.04816,11.91);(287.05048,3.6);(301.07095,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(65.00302,3.4);(77.03943,4.8);(80.02414,28.43);(82.00622,4.3);(83.00988,4.3);(89.00423,5.91);(102.04424,7.81);(105.03099,3.5);(107.01136,8.01);(108.02014,100.0);(109.02327,4.3);(115.05097,4.4);(124.01866,3.9);(129.03348,24.82);(130.03763,8.01);(131.01329,4.4);(132.02042,17.92);(133.02853,35.14);(134.03473,25.23);(135.03983,14.51);(136.01888,14.01);(137.01971,4.3);(139.05061,4.4);(141.03235,3.5);(142.04585,10.81);(143.04849,8.51);(145.03273,3.4);(146.03345,15.12);(150.9996,6.71);(156.05658,9.41);(157.57112,4.6);(159.03745,5.71);(163.01067,5.51);(164.01343,6.01);(170.04008,3.5);(171.04356,7.11);(172.04694,5.51);(173.02403,5.31);(174.04068,3.2);(178.04048,3.5);(179.04196,4.4);(182.03769,3.5);(183.04852,3.9);(187.03842,10.11);(196.04759,6.91);(197.02275,6.71);(211.03825,3.9);(212.04286,4.1);(213.04881,4.3);(229.05186,3.7);(286.03442,7.11);(301.06604,5.51)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(65.00113,35.64);(80.02404,22.72);(81.02483,3.8);(83.1846,6.51);(89.00115,3.8);(94.0077,3.8);(96.02034,3.8);(103.04752,5.21);(107.01227,22.72);(108.0201,100.0);(109.02728,9.61);(117.02686,4.0);(119.04727,6.91);(129.02995,14.01);(130.04688,4.6);(133.0269,39.64);(134.03545,54.95);(135.04234,75.38);(136.01352,8.11);(137.02724,8.11);(139.04927,5.81);(141.03323,5.01);(145.02684,12.11);(146.03644,9.81);(152.01167,3.8);(158.03455,9.01);(159.04507,9.61);(168.05872,4.0);(169.02618,3.8);(170.03105,4.4);(171.04536,5.41);(174.02933,5.21);(175.03558,4.0);(181.07472,7.91);(183.0464,7.91);(195.96042,3.8);(197.0298,5.01);(198.02513,5.81);(199.03839,17.32);(201.06059,3.5);(209.01828,5.81);(215.04311,5.41);(226.03535,3.8);(241.09496,3.5);(243.02637,5.61)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(63.02005,1.5);(65.00337,7.91);(80.02545,4.3);(83.01202,6.41);(96.01988,1.6);(107.0127,35.44);(108.01908,64.36);(109.02316,5.51);(117.03053,1.0);(119.01116,1.6);(120.01688,2.1);(121.0271,1.4);(124.01766,4.5);(125.02226,6.81);(129.02861,1.6);(130.04501,1.0);(133.02754,3.8);(134.03613,47.55);(135.04388,22.32);(136.01454,95.7);(137.01968,6.11);(138.01721,1.6);(142.03813,1.8);(143.04831,1.2);(145.06714,1.9);(148.05171,1.9);(149.0578,3.4);(151.00252,61.86);(152.00301,6.91);(153.00468,2.4);(155.04463,1.3);(156.05498,1.5);(157.02463,1.5);(158.036,8.31);(160.01158,2.5);(164.00986,100.0);(165.01622,20.52);(169.03758,1.7);(171.04726,5.61);(172.05391,6.01);(173.02318,9.21);(174.03082,14.61);(175.03703,13.51);(176.04628,6.81);(177.0179,8.41);(183.03847,1.8);(185.05786,3.2);(187.03473,1.1);(188.04738,5.11);(194.72763,1.0);(197.05872,3.3);(198.03,4.6);(199.03758,23.42);(200.04272,8.01);(201.01535,12.01);(202.0282,3.5);(203.03062,4.4);(211.04163,1.2);(212.0533,1.5);(213.05782,7.51);(214.05914,9.61);(215.03296,5.81);(216.03673,5.61);(217.04185,3.2);(218.05408,1.8);(223.03732,1.7);(225.0154,1.4);(227.02969,5.71);(228.03387,2.2);(240.03749,3.9);(241.04865,7.71);(242.05363,6.71);(243.05267,3.6);(257.04224,1.8);(268.03574,3.9);(285.04044,14.21);(286.0592,1.9);(301.06854,3.9)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(80.02541,1.0);(107.01311,1.6);(108.01942,6.61);(125.02614,4.0);(126.0266,1.0);(134.03584,10.81);(135.0437,1.2);(136.01518,12.71);(137.01765,1.4);(149.05984,1.1);(151.00168,15.82);(152.00839,2.4);(158.03845,2.0);(164.00903,32.13);(165.01352,2.1);(172.05411,1.2);(173.06032,1.1);(174.02898,5.61);(175.03651,1.1);(187.04282,1.4);(188.04604,1.1);(199.03984,8.01);(200.04404,3.4);(201.01996,7.11);(202.01822,1.1);(214.06363,2.1);(215.03642,4.3);(216.04033,3.1);(217.05119,3.1);(225.05217,1.0);(227.0338,2.0);(240.03691,1.4);(241.04643,2.4);(242.05769,12.31);(243.05879,1.2);(257.08313,3.2);(258.05316,3.2);(283.0611,3.0);(285.03207,1.2);(286.04822,14.01);(287.04865,2.3);(301.06927,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(39.0202,1.91);(40.9984,2.05);(57.0297,2.31);(63.0191,16.32);(64.9986,53.02);(80.0218,32.38);(83.0081,26.96);(93.0262,1.04);(94.0016,1.65);(96.0148,2.0);(107.0083,34.11);(108.0157,100.0);(109.0223,1.66);(120.0149,2.86);(121.021,2.14);(124.0094,4.47);(125.0167,2.52);(129.0262,2.62);(132.0137,1.67);(133.0226,8.37);(134.0308,35.83);(135.0387,29.75);(136.01,54.72);(143.041,1.41);(145.0208,1.7);(146.0335,1.43);(148.0439,1.85);(150.9969,26.0);(152.0052,1.26);(157.0221,1.53);(158.0308,5.75);(159.0393,1.56);(160.0087,1.4);(161.0189,1.03);(164.0042,22.45);(165.0161,1.4);(171.0376,5.06);(172.0426,2.32);(173.0162,2.55);(174.0243,5.99);(175.0333,5.2);(176.0421,2.63);(177.0118,3.68);(183.0372,1.79);(185.0532,4.57);(186.0614,1.0);(187.0316,2.61);(188.0397,1.13);(198.0273,2.92);(199.0329,9.84);(200.0404,2.58);(201.0141,8.02);(202.0215,1.88);(213.0494,4.36);(214.0556,2.61);(215.0278,3.19);(227.0283,1.85);(240.034,1.77);(241.0427,4.68);(242.0514,1.09);(243.0216,1.85);(257.0386,2.05);(285.0323,9.2)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(83.01342,1.4);(107.01189,4.4);(108.0187,1.6);(109.01547,2.0);(123.0406,3.1);(125.02361,1.2);(132.01974,1.1);(134.03856,7.91);(136.01328,6.91);(149.0603,12.71);(151.00291,30.63);(152.00122,2.0);(154.01268,1.1);(161.02489,1.0);(164.01547,2.2);(166.02829,1.1);(177.01532,3.6);(199.03862,2.2);(201.01918,2.1);(215.03117,1.0);(216.04807,1.1);(242.05698,1.2);(251.03082,1.1);(266.50055,1.2);(283.05435,1.3);(284.03665,1.4);(286.04324,1.3);(299.04727,1.0);(300.05432,2.1);(301.07001,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(125.02254,2.0);(151.00073,1.4);(164.00949,2.0);(199.03763,1.3);(201.01651,1.0);(242.05731,4.1);(257.08026,2.9);(258.05225,1.0);(283.05911,1.4);(286.04642,7.11);(301.07037,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(125.02185,2.5);(151.0031,1.1);(164.01099,1.6);(199.0381,1.1);(242.05751,3.4);(257.08066,1.9);(258.04965,1.0);(283.05807,1.8);(286.0462,6.01);(301.0697,100.0)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(57.03403978,0.0660702428);(71.04968984,0.2399763008);(109.0289544,0.088468606);(111.0446045,0.2634218987);(123.0446045,1.684973079);(125.0602545,1.348327025);(137.023869,0.2556265961);(149.0602545,2.822659027);(151.0759046,3.437338465);(153.0187836,9.493775656);(155.0344337,0.4121759048);(167.0708192,2.03161704);(177.0551691,0.2166057842);(179.0344337,0.3321300527);(181.0500838,0.0766885503);(193.0500838,0.1696389958);(203.0344337,0.1392342758);(205.0500838,0.1493859492);(255.0657338,0.0918096711);(257.0449984,0.1450556845);(259.0606485,0.1593234216);(261.0762985,0.2247690637);(271.0606485,1.146232188);(273.0762985,0.4423420058);(273.0762985,0.4917245892);(275.0555631,0.1722172959);(277.0712131,0.090629578);(285.0762985,13.35109627);(285.0762985,0.3804899636);(287.0555631,0.8681169958);(303.0868632,59.20807982)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(57.03403978,0.3785579225);(73.06533991,0.3872921177);(95.04968984,0.4215366987);(121.0653399,0.3879017239);(123.0446045,1.817851973);(125.0602545,1.884945881);(137.023869,12.03377059);(149.0602545,2.416623459);(151.0759046,4.301616055);(153.0187836,18.82100566);(155.0344337,0.35161998);(167.0708192,0.7087798112);(177.0551691,2.392041721);(179.0344337,2.290513455);(193.0500838,0.7672084499);(203.0344337,0.5998518232);(205.0500838,0.7936801553);(207.0657338,0.5483584617);(229.0500838,0.3482388105);(243.0657338,0.5811964409);(255.0657338,0.397448104);(257.0449984,0.4139915267);(259.0606485,1.271229179);(261.0762985,1.240220166);(271.0606485,2.004916227);(273.0762985,3.367566483);(273.0762985,0.5212280295);(285.0762985,12.02741641);(285.0762985,1.644302551);(287.0555631,0.9770774611);(303.0868632,23.90201268)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(51.0234751,2.633537296);(67.01838972,1.021200681);(68.99765427,1.224542266);(69.03403978,2.968118227);(77.03912516,2.948241748);(79.05477522,1.472174944);(85.0289544,5.585900685);(93.03403978,4.688720496);(95.04968984,1.274530902);(105.0340398,1.712073521);(109.0289544,4.057480467);(111.008219,3.019245619);(111.0446045,1.145853347);(119.0496898,2.893737559);(121.0653399,1.78369504);(123.0446045,11.64172232);(125.0602545,1.849709427);(133.0653399,1.587185598);(135.0446045,1.904248056);(137.023869,6.402383986);(149.0602545,5.984496401);(151.0395191,0.9755794558);(151.0759046,2.430380337);(153.0187836,17.76379925);(155.0344337,1.55850584);(167.0708192,1.627947091);(213.0551691,1.331327257);(255.0657338,1.402609021);(261.0762985,1.278041608);(285.0762985,2.548864592);(287.0555631,1.28414696)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(31.01838972,0.262978883);(41.00273965,0.0761268072);(55.01838972,0.2449742385);(57.03403978,0.1298690722);(69.03403978,0.0616061414);(107.0133043,0.2714696948);(109.0289544,0.1184275857);(121.0289544,0.089063039);(123.0446045,2.753587122);(125.023869,1.210580405);(135.008219,0.0650065368);(149.0602545,0.8762377);(151.0031336,1.906222202);(153.0187836,0.0935921525);(165.0551691,0.6721954331);(175.0395191,0.0613949754);(177.0187836,0.5675931762);(179.0344337,0.5193810975);(229.0500838,0.0651984144);(231.0657338,0.2081428602);(245.0449984,0.0579522233);(257.0449984,0.1433399289);(259.0606485,0.5590348606);(269.0449984,0.3906108308);(271.0606485,0.432836649);(273.039913,0.1012996824);(275.0555631,0.3588248822);(283.0606485,4.559026532);(283.0606485,0.4916741217);(285.039913,1.017754593);(301.0712131,81.63399816)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,1.772527881);(41.00273965,0.5552919992);(83.01330434,0.3376367142);(107.0133043,1.344336231);(109.0289544,0.4844770132);(123.0446045,2.785771681);(125.023869,3.982742321);(135.008219,1.902584823);(149.0602545,1.360449757);(151.0031336,9.141553658);(153.0187836,0.5174118408);(175.0395191,1.042054821);(177.0187836,1.78464726);(179.0344337,1.427869276);(217.0500838,0.3737662091);(227.0344337,1.170121905);(229.0500838,0.8026800644);(231.0657338,0.5564162423);(243.0293483,0.8590214135);(245.0449984,0.726029369);(253.0500838,0.3013992362);(255.0293483,0.8997214795);(257.0449984,2.152401438);(259.0606485,4.002196056);(269.0449984,1.68585646);(271.0606485,1.803599067);(275.0555631,0.2915401307);(283.0606485,4.62296415);(283.0606485,0.5054312175);(285.039913,9.060103146);(301.0712131,41.74739714)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,3.274737104);(55.01838972,1.403628156);(65.00273965,3.896751107);(67.01838972,2.916819218);(83.01330434,5.374797001);(91.01838972,4.178003803);(92.99765427,1.531432453);(93.03403978,2.804890808);(107.0133043,7.387256306);(109.0289544,7.028164408);(119.0496898,1.478294709);(123.0446045,3.291973314);(125.023869,1.441990275);(133.0289544,3.109688992);(135.008219,6.990296926);(147.0446045,2.076496169);(149.0602545,2.726541154);(151.0031336,11.15876685);(189.0551691,1.511637674);(215.0344337,3.246130924);(217.0500838,1.94338319);(227.0344337,1.458574946);(229.0500838,1.568472141);(241.0500838,1.486887798);(243.0293483,2.860359088);(253.0500838,1.474075039);(257.0449984,1.445898634);(259.0606485,2.470788642);(267.0293483,1.899465302);(283.0606485,2.67998426);(285.039913,3.883813607)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(153.01823,28.0);(177.01823,28.0);(179.03388,5.0);(303.08631,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(153.01823,53.0);(177.01823,85.0);(179.03388,10.0);(303.08631,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(117.03349,8.0);(145.0284,7.0);(151.07535,12.0);(153.01823,100.0);(177.01823,13.0)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(301.07175,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(136.01658,9.0);(151.00367,11.0);(164.0115,32.0);(242.05845,5.0);(257.08192,6.0);(286.04828,19.0);(301.07175,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(63.02402,29.0);(65.00328,38.0);(83.01384,16.0);(107.01384,32.0);(108.02167,100.0);(134.03732,43.0);(136.01658,38.0);(151.00367,10.0);(164.0115,88.0);(165.01932,7.0)

Food Sources

Name	Group
Lemon	Fruit, Citrus	Show
Lime	Fruit, Citrus	Show
Orange juice	Beverages, Non-alcoholic	Show
Sweet orange	Fruit, Citrus	Show

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Hesperidin	Grapefruit juice	Beverages, Non-alcoholic	Publications	Show
Eriocitrin	Lemon	Fruit, Citrus	Publications	Show
Hesperetin	Lemon	Fruit, Citrus		Show
Eriocitrin	Lime	Fruit, Citrus	Publications	Show
Hesperetin	Lime	Fruit, Citrus		Show
Hesperidin	Orange juice	Beverages, Non-alcoholic	Publications	Show
Hesperetin	Orange juice	Beverages, Non-alcoholic		Show
Hesperidin	Sweet orange	Fruit, Citrus		Show
Hesperetin	Sweet orange	Fruit, Citrus		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
Hesperetin	Eriodictyol	in vitro (pig)	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available	C₁₅H₁₂O₆	288.063388106		Publications
Hesperetin	Hesperetin	human	plasma, urine	unchanged	3h-5h	<20 nmol/L	1-5%	C₁₆H₁₄O₆	302.079038171	Detailed Intervention Studies	Publications
Hesperetin	3-(3'-Hydroxyphenyl)propionic acid	in vitro (pig)	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available	C₉H₁₀O₃	166.062994182		Publications
Hesperetin	Hesperetin-3',7-diglucuronide	human	urine	host metabolism	Not Available	Not Available	Not Available	C₂₈H₃₀O₁₈	654.143214126		Publications
Hesperetin	Hesperetin-3'-glucuronide	human rat	plasma (major), urine (major)	host metabolism	Not Available	Not Available	Not Available	C₂₂H₂₂O₁₂	478.111126148		Publications
Hesperetin	Hesperetin-3'-sulfate	human	urine	host metabolism	Not Available	Not Available	Not Available	C₁₆H₁₄O₉S	382.035853205		Publications
Hesperetin	Hesperetin 5,7-diglucuronide	human	urine	host metabolism	Not Available	Not Available	Not Available	C₂₈H₃₀O₁₈	654.143214126		Publications
Hesperetin	Hesperetin-7-glucuronide	human	plasma (major), urine (minor)	host metabolism	Not Available	Not Available	Not Available	C₂₂H₂₂O₁₂	478.111126148		Publications
Hesperetin	Hesperetin sulfoglucuronide	human	urine, urine (major)	host metabolism	Not Available	Not Available	1-5%	C₂₂H₂₂O₁₅S	558.4722484	Detailed Intervention Studies	Publications
Hesperetin	Homoeriodictyol	rat	plasma (minor)	Not Available	Not Available	Not Available	Not Available	C₁₆H₁₄O₆	302.079038171		Publications
Hesperetin	Homoeriodictyol-4'-glucuronide	rat	plasma (major)	Not Available	Not Available	Not Available	Not Available	C₂₂H₂₂O₁₂	478.111126148		Publications
Hesperetin	Homoeriodictyol-7-glucuronide	rat	plasma	Not Available	Not Available	Not Available	Not Available	C₂₂H₂₂O₁₂	478.111126148		Publications
Hesperetin	Homoeriodictyol-sulfate	rat	plasma, urine	Not Available	Not Available	Not Available	Not Available	C₁₆H₁₄O₉S	382.3463889		Publications
Hesperetin	Phloroglucinol	in vitro (pig)	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available	C₆H₆O₃	126.031694053		Publications
Hesperetin	4-Hydroxyhippuric acid	human	plasma, urine	host metabolism	Not Available	Not Available	Not Available	C₉H₉NO₄	195.053157774		Publications
Hesperetin	Dihydroisoferulic acid	human	plasma, urine	host-gut microbiota co-metabolite	Not Available	Not Available	Not Available	C₁₀H₁₂O₄	196.073558866		Publications
Hesperetin	Dihydroisoferulic acid-3'-glucuronide	human	plasma, urine	host-gut microbiota co-metabolite	Not Available	Not Available	Not Available	C₁₆H₂₀O₁₀	372.105646844		Publications
Eriocitrin	Hesperetin	rat	urine	Not Available	Not Available	Not Available	Not Available	C₁₆H₁₄O₆	302.079038171		Publications
Hesperidin	Hesperetin	human	plasma, urine	gut microbiota metabolite	5h-8h	200-500 nmol/L	5-10%	C₁₆H₁₄O₆	302.079038171	Detailed Intervention Studies	Publications
Orange flavanones	Hesperetin	human	plasma, urine	gut microbiota metabolite	5h-8h	50-200 nmol/L	1-5%	C₁₆H₁₄O₆	302.079038171	Detailed Intervention Studies	Publications
Eriodictyol	Hesperetin	rat	plasma, urine	Not Available	Not Available	Not Available	Not Available	C₁₆H₁₄O₆	302.079038171		Publications
Hesperetin-7-O-glucoside	Hesperetin	human	plasma, urine	host metabolism	<1h	>20µmol/L	10-30%	C₁₆H₁₄O₆	302.079038171	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

Food Phytochemical	Metabolite	Effect	Value
Orange flavanones	Hesperetin	Age	Not studied
Orange flavanones	Hesperetin	Bmi	No effect
Orange flavanones	Hesperetin	Ethnicity	Not studied
Orange flavanones	Hesperetin	Genotype	Not studied
Orange flavanones	Hesperetin	Health_status	Not studied
Orange flavanones	Hesperetin	Microbiota	Not studied
Orange flavanones	Hesperetin	Sex	No effect
Orange flavanones	Hesperetin	Smoking	Not studied

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Showing entry for Hesperetin