PhytoHub: Showing entry for Phloretin

Phloretin

Identification

PhytoHub ID

PHUB001344

Name

Phloretin

Systematic Name

Not Available

Synonyms

2,6-dihydroxy-4-methoxyacetophenone
4-O-methylphloracetophenone
4,2',4',6'-tetrahydroxydihydrochalcone
dihydronaringenin
phloretol

CAS Number

60-82-2

Average Mass

274.272

Monoisotopic Mass

274.084123551

Chemical Formula

C₁₅H₁₄O₅

IUPAC Name

3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one

InChI Key

VGEREEWJJVICBM-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2

SMILES

OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.32e-01 g/l
LogS (ALOGPS): -3.32
LogP (ALOGPS): 2.23
Hydrogen Acceptors: 5
Hydrogen Donors: 4
Rotatable Bond Count: 4
Polar Surface Area: 97.99000000000001
Refractivity: 73.7073
Polarizability: 27.83486247969684
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -4.608418822447718
pKa (strongest acidic): 7.958485348511623
Number of Rings: 2
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

ChEBI: 17276
PubChem: 4788
Chemistry Dashboard: DTXSID6022393
KNApSAcK: C00007936
MetaboLights: MTBLC17276
Phenol-Explorer: 108
PeakForestCompound: 000816

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Flavonoids
Sub-class: Dihydrochalcones

Taxonomy as Metabolite

Metabolite Family: (Poly)phenol metabolites
Metabolite Class: Flavonoid metabolites
Metabolite Sub-class: Dihydrochalcones metabolites

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Phloridzin	Polyphenols	Flavonoids	Dihydrochalcones	Show Food Phytochemical
Apple dihydrochalcones	Polyphenols	Flavonoids	Dihydrochalcones	Show Food Phytochemical
Phloretin	Polyphenols	Flavonoids	Dihydrochalcones	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Linear 1,3-diarylpropanoids
Super-class: Phenylpropanoids and polyketides
Sub-class: Chalcones and dihydrochalcones
Direct Parent Name: 2'-Hydroxy-dihydrochalcones
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Acylphloroglucinols and derivatives", "Alkyl-phenylketones", "Aryl alkyl ketones", "Benzoyl derivatives", "Butyrophenones", "Cinnamylphenols", "Hydrocarbon derivatives", "Organic oxides", "Polyols", "Vinylogous acids"]
External Descriptor Annotations: ["Chalcones and dihydrochalcones", "a small molecule", "dihydrochalcones"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "2'-hydroxy-dihydrochalcone", "Acylphloroglucinol derivative", "Alkyl-phenylketone", "Aromatic homomonocyclic compound", "Aryl alkyl ketone", "Aryl ketone", "Benzenetriol", "Benzenoid", "Benzoyl", "Butyrophenone", "Cinnamylphenol", "Hydrocarbon derivative", "Ketone", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenylketone", "Phloroglucinol derivative", "Polyol", "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	(85.0,2.302302);(86.0,0.2002);(87.0,1.601602);(88.0,0.4004);(89.0,5.305305);(90.0,3.003003);(91.0,11.411411);(92.0,1.301301);(93.0,1.501502);(94.0,0.1001);(95.0,1.701702);(96.0,0.500501);(97.0,1.601602);(98.0,0.3003);(99.0,3.103103);(100.0,0.2002);(101.0,0.600601);(102.0,1.001001);(103.0,6.106106);(104.0,3.603604);(105.0,6.706707);(106.0,0.900901);(107.0,2.802803);(108.0,0.3003);(109.0,1.601602);(110.0,0.3003);(111.0,0.500501);(112.0,0.1001);(113.0,0.2002);(114.0,0.1001);(115.0,3.903904);(116.0,0.600601);(117.0,4.004004);(118.0,0.600601);(119.0,4.704705);(120.0,0.700701);(121.0,2.702703);(122.0,0.4004);(123.0,1.001001);(124.0,0.2002);(125.0,0.3003);(126.0,0.1001);(127.0,0.4004);(128.0,0.800801);(129.0,1.401401);(130.0,0.3003);(131.0,4.704705);(132.0,0.800801);(133.0,14.214214);(134.0,2.202202);(135.0,9.009009);(136.0,1.101101);(137.0,1.601602);(138.0,0.2002);(139.0,0.3003);(140.0,0.1001);(141.0,0.700701);(142.0,0.1001);(143.0,1.301301);(144.0,0.2002);(145.0,2.502503);(146.0,0.600601);(147.0,32.132132);(148.0,5.405405);(149.0,12.712713);(150.0,3.703704);(151.0,5.105105);(152.0,0.800801);(153.0,0.600601);(154.0,0.1001);(155.0,0.3003);(156.0,0.500501);(157.0,0.800801);(158.0,0.1001);(159.0,0.800801);(160.0,0.2002);(161.0,4.604605);(162.0,1.101101);(163.0,11.411411);(164.0,3.403403);(165.0,4.504505);(166.0,0.700701);(167.0,0.600601);(168.0,0.1001);(169.0,0.800801);(170.0,0.1001);(171.0,0.500501);(172.0,0.1001);(173.0,0.500501);(174.0,0.1001);(175.0,1.001001);(176.0,0.600601);(177.0,21.721722);(178.0,4.504505);(179.0,100.0);(180.0,17.017017);(181.0,5.705706);(182.0,0.600601);(183.0,0.700701);(184.0,0.1001);(185.0,0.3003);(186.0,0.1001);(187.0,0.3003);(188.0,0.1001);(189.0,0.800801);(190.0,0.3003);(191.0,2.602603);(192.0,42.942943);(193.0,11.811812);(194.0,3.003003);(195.0,1.401401);(196.0,0.3003);(197.0,0.3003);(198.0,0.1001);(199.0,0.1001);(201.0,0.4004);(202.0,0.1001);(203.0,2.602603);(204.0,0.500501);(205.0,1.201201);(206.0,0.3003);(207.0,6.206206);(208.0,1.201201);(209.0,1.701702);(210.0,0.3003);(211.0,0.4004);(212.0,0.1001);(213.0,0.1001);(214.0,0.2002);(215.0,0.2002);(216.0,0.1001);(217.0,0.4004);(218.0,0.1001);(219.0,1.401401);(220.0,0.4004);(221.0,1.701702);(222.0,0.900901);(223.0,1.001001);(224.0,0.2002);(225.0,1.601602);(226.0,0.2002);(227.0,0.1001);(229.0,0.1001);(231.0,0.2002);(232.0,0.1001);(233.0,0.4004);(234.0,0.1001);(235.0,1.001001);(236.0,0.3003);(237.0,1.501502);(238.0,0.4004);(239.0,1.001001);(240.0,0.2002);(241.0,0.700701);(242.0,0.1001);(243.0,0.2002);(245.0,0.1001);(247.0,0.3003);(248.0,0.2002);(249.0,1.101101);(250.0,0.3003);(251.0,2.002002);(252.0,0.700701);(253.0,2.302302);(254.0,0.700701);(255.0,0.700701);(256.0,0.1001);(257.0,0.1001);(261.0,0.2002);(262.0,0.1001);(263.0,0.600601);(264.0,0.3003);(265.0,2.702703);(266.0,0.800801);(267.0,1.301301);(268.0,1.701702);(269.0,0.600601);(270.0,0.2002);(271.0,0.1001);(275.0,0.1001);(277.0,0.3003);(278.0,0.2002);(279.0,2.002002);(280.0,0.600601);(281.0,3.703704);(282.0,0.900901);(283.0,0.600601);(284.0,0.1001);(285.0,0.1001);(289.0,0.1001);(291.0,0.500501);(292.0,0.2002);(293.0,0.700701);(294.0,0.2002);(295.0,0.700701);(296.0,0.3003);(297.0,5.705706);(298.0,1.501502);(299.0,0.600601);(300.0,0.1001);(305.0,0.1001);(306.0,0.1001);(307.0,0.600601);(308.0,0.2002);(309.0,0.600601);(310.0,0.2002);(311.0,0.500501);(312.0,0.2002);(313.0,0.2002);(314.0,0.1001);(319.0,0.1001);(321.0,0.3003);(322.0,0.1001);(323.0,0.4004);(324.0,0.2002);(325.0,0.900901);(326.0,0.700701);(327.0,4.304304);(328.0,2.002002);(329.0,0.900901);(330.0,0.2002);(331.0,0.1001);(333.0,0.1001);(334.0,0.1001);(335.0,0.4004);(336.0,0.3003);(337.0,2.402402);(338.0,1.001001);(339.0,1.301301);(340.0,0.700701);(341.0,4.704705);(342.0,71.071071);(343.0,26.626627);(344.0,12.212212);(345.0,3.003003);(346.0,0.700701);(347.0,0.2002);(348.0,0.1001);(349.0,0.1001);(350.0,0.1001);(351.0,0.4004);(352.0,0.600601);(353.0,8.408408);(354.0,3.003003);(355.0,2.802803);(356.0,0.800801);(357.0,0.3003);(358.0,0.1001);(365.0,0.2002);(366.0,0.1001);(367.0,1.101101);(368.0,3.603604);(369.0,41.441441);(370.0,14.914915);(371.0,7.007007);(372.0,1.701702);(373.0,0.4004);(381.0,0.2002);(382.0,0.1001);(383.0,0.600601);(384.0,0.2002);(385.0,0.1001);(399.0,0.4004);(400.0,0.2002);(429.0,0.1001);(441.0,0.1001);(443.0,0.1001);(445.0,0.1001);(447.0,0.1001);(455.0,0.1001);(456.0,0.2002);(457.0,0.900901);(458.0,0.800801);(459.0,2.102102);(460.0,0.900901);(461.0,0.4004);(462.0,0.1001);(470.0,0.1001);(471.0,1.001001);(472.0,1.601602);(473.0,1.201201);(474.0,0.500501);(475.0,0.1001);(489.0,0.2002);(490.0,0.1001)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,2.302302);(86.0,0.2002);(87.0,1.601602);(88.0,0.4004);(89.0,5.305305);(90.0,3.003003);(91.0,11.411411);(92.0,1.301301);(93.0,1.501502);(94.0,0.1001);(95.0,1.701702);(96.0,0.500501);(97.0,1.601602);(98.0,0.3003);(99.0,3.103103);(100.0,0.2002);(101.0,0.600601);(102.0,1.001001);(103.0,6.106106);(104.0,3.603604);(105.0,6.706707);(106.0,0.900901);(107.0,2.802803);(108.0,0.3003);(109.0,1.601602);(110.0,0.3003);(111.0,0.500501);(112.0,0.1001);(113.0,0.2002);(114.0,0.1001);(115.0,3.903904);(116.0,0.600601);(117.0,4.004004);(118.0,0.600601);(119.0,4.704705);(120.0,0.700701);(121.0,2.702703);(122.0,0.4004);(123.0,1.001001);(124.0,0.2002);(125.0,0.3003);(126.0,0.1001);(127.0,0.4004);(128.0,0.800801);(129.0,1.401401);(130.0,0.3003);(131.0,4.704705);(132.0,0.800801);(133.0,14.214214);(134.0,2.202202);(135.0,9.009009);(136.0,1.101101);(137.0,1.601602);(138.0,0.2002);(139.0,0.3003);(140.0,0.1001);(141.0,0.700701);(142.0,0.1001);(143.0,1.301301);(144.0,0.2002);(145.0,2.502503);(146.0,0.600601);(147.0,32.132132);(148.0,5.405405);(149.0,12.712713);(150.0,3.703704);(151.0,5.105105);(152.0,0.800801);(153.0,0.600601);(154.0,0.1001);(155.0,0.3003);(156.0,0.500501);(157.0,0.800801);(158.0,0.1001);(159.0,0.800801);(160.0,0.2002);(161.0,4.604605);(162.0,1.101101);(163.0,11.411411);(164.0,3.403403);(165.0,4.504505);(166.0,0.700701);(167.0,0.600601);(168.0,0.1001);(169.0,0.800801);(170.0,0.1001);(171.0,0.500501);(172.0,0.1001);(173.0,0.500501);(174.0,0.1001);(175.0,1.001001);(176.0,0.600601);(177.0,21.721722);(178.0,4.504505);(179.0,100.0);(180.0,17.017017);(181.0,5.705706);(182.0,0.600601);(183.0,0.700701);(184.0,0.1001);(185.0,0.3003);(186.0,0.1001);(187.0,0.3003);(188.0,0.1001);(189.0,0.800801);(190.0,0.3003);(191.0,2.602603);(192.0,42.942943);(193.0,11.811812);(194.0,3.003003);(195.0,1.401401);(196.0,0.3003);(197.0,0.3003);(198.0,0.1001);(199.0,0.1001);(201.0,0.4004);(202.0,0.1001);(203.0,2.602603);(204.0,0.500501);(205.0,1.201201);(206.0,0.3003);(207.0,6.206206);(208.0,1.201201);(209.0,1.701702);(210.0,0.3003);(211.0,0.4004);(212.0,0.1001);(213.0,0.1001);(214.0,0.2002);(215.0,0.2002);(216.0,0.1001);(217.0,0.4004);(218.0,0.1001);(219.0,1.401401);(220.0,0.4004);(221.0,1.701702);(222.0,0.900901);(223.0,1.001001);(224.0,0.2002);(225.0,1.601602);(226.0,0.2002);(227.0,0.1001);(229.0,0.1001);(231.0,0.2002);(232.0,0.1001);(233.0,0.4004);(234.0,0.1001);(235.0,1.001001);(236.0,0.3003);(237.0,1.501502);(238.0,0.4004);(239.0,1.001001);(240.0,0.2002);(241.0,0.700701);(242.0,0.1001);(243.0,0.2002);(245.0,0.1001);(247.0,0.3003);(248.0,0.2002);(249.0,1.101101);(250.0,0.3003);(251.0,2.002002);(252.0,0.700701);(253.0,2.302302);(254.0,0.700701);(255.0,0.700701);(256.0,0.1001);(257.0,0.1001);(261.0,0.2002);(262.0,0.1001);(263.0,0.600601);(264.0,0.3003);(265.0,2.702703);(266.0,0.800801);(267.0,1.301301);(268.0,1.701702);(269.0,0.600601);(270.0,0.2002);(271.0,0.1001);(275.0,0.1001);(277.0,0.3003);(278.0,0.2002);(279.0,2.002002);(280.0,0.600601);(281.0,3.703704);(282.0,0.900901);(283.0,0.600601);(284.0,0.1001);(285.0,0.1001);(289.0,0.1001);(291.0,0.500501);(292.0,0.2002);(293.0,0.700701);(294.0,0.2002);(295.0,0.700701);(296.0,0.3003);(297.0,5.705706);(298.0,1.501502);(299.0,0.600601);(300.0,0.1001);(305.0,0.1001);(306.0,0.1001);(307.0,0.600601);(308.0,0.2002);(309.0,0.600601);(310.0,0.2002);(311.0,0.500501);(312.0,0.2002);(313.0,0.2002);(314.0,0.1001);(319.0,0.1001);(321.0,0.3003);(322.0,0.1001);(323.0,0.4004);(324.0,0.2002);(325.0,0.900901);(326.0,0.700701);(327.0,4.304304);(328.0,2.002002);(329.0,0.900901);(330.0,0.2002);(331.0,0.1001);(333.0,0.1001);(334.0,0.1001);(335.0,0.4004);(336.0,0.3003);(337.0,2.402402);(338.0,1.001001);(339.0,1.301301);(340.0,0.700701);(341.0,4.704705);(342.0,71.071071);(343.0,26.626627);(344.0,12.212212);(345.0,3.003003);(346.0,0.700701);(347.0,0.2002);(348.0,0.1001);(349.0,0.1001);(350.0,0.1001);(351.0,0.4004);(352.0,0.600601);(353.0,8.408408);(354.0,3.003003);(355.0,2.802803);(356.0,0.800801);(357.0,0.3003);(358.0,0.1001);(365.0,0.2002);(366.0,0.1001);(367.0,1.101101);(368.0,3.603604);(369.0,41.441441);(370.0,14.914915);(371.0,7.007007);(372.0,1.701702);(373.0,0.4004);(381.0,0.2002);(382.0,0.1001);(383.0,0.600601);(384.0,0.2002);(385.0,0.1001);(399.0,0.4004);(400.0,0.2002);(429.0,0.1001);(441.0,0.1001);(443.0,0.1001);(445.0,0.1001);(447.0,0.1001);(455.0,0.1001);(456.0,0.2002);(457.0,0.900901);(458.0,0.800801);(459.0,2.102102);(460.0,0.900901);(461.0,0.4004);(462.0,0.1001);(470.0,0.1001);(471.0,1.001001);(472.0,1.601602);(473.0,1.201201);(474.0,0.500501);(475.0,0.1001);(489.0,0.2002);(490.0,0.1001)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.00219012,1.672611335);(57.03348852,1.980117206);(68.99710422,1.15545352);(75.02292522,1.248969305);(77.03857442,2.375107332);(79.05422362,2.179863681);(83.01275342,1.852320536);(85.02840262,1.867160391);(94.04131312,2.003551712);(105.0334885,4.661826975);(106.0413131,2.035314153);(107.0491377,8.695782756);(111.0076675,2.19507507);(121.0647869,2.591526775);(125.0233167,6.466545264);(126.0311413,2.272663635);(149.059701,2.664809421);(152.0104062,1.607327958);(153.0182308,26.02692215);(154.0216295,2.097955841);(154.0260554,2.709247894);(167.03388,2.227335101);(217.0495292,1.28718297);(243.0651784,1.278509415);(244.073003,1.254311507);(245.0808276,2.538535562);(246.0886522,1.346779551);(256.073003,2.162351992);(257.0808276,2.112282954);(273.0757417,1.164352593);(274.0835663,4.268205446)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,5.374191715);(77.03857442,0.7393711474);(107.0491377,1.437982709);(165.0730123,0.5255282167);(178.0808369,0.5778757845);(179.0886615,3.015309264);(193.1043107,1.963233582);(221.0992248,0.8680882792);(228.0996256,0.5594713171);(341.1418881,0.6139238619);(342.1497127,0.6685777738);(369.1368022,13.07923893);(370.1384913,4.405817294);(370.1446268,0.552886236);(371.1362092,2.104262118);(459.1837498,0.6080526328);(460.1915744,0.7755520401);(461.199399,1.227332089);(488.1864885,0.6247088459);(489.1943131,2.454394837);(490.1963659,1.050437306);(490.2021377,2.830281455);(491.204192,1.211734694);(491.2099623,1.207163649);(492.202618,0.5585217783);(492.2120181,0.5170067597);(546.2103631,0.6476041166);(547.2181877,13.01236226);(548.2200555,6.53096257);(549.2185019,3.433281595);(550.2191094,1.088556308)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(41.00219012,2.002478163);(43.01783932,1.912023497);(57.03348852,1.369409058);(68.99710422,1.852077711);(75.02292522,0.7994429939);(77.03857442,1.811170359);(79.05422362,1.398693452);(83.01275342,1.390415867);(93.06987282,0.8845461203);(94.04131312,1.264232228);(105.0334885,2.923226109);(106.0413131,1.284274188);(107.0491377,5.448224967);(111.0076675,1.056171505);(121.0647869,3.251019865);(125.0233167,4.472132068);(126.0311413,1.434040656);(149.059701,1.681482905);(152.0104062,1.278828426);(153.0182308,18.04591865);(154.0216295,1.454629949);(154.0260554,1.86460952);(155.03388,0.9523563219);(167.03388,1.405438553);(217.0495292,0.9043727338);(244.073003,0.7917547629);(245.0808276,1.632901235);(246.0886522,0.8430301307);(256.073003,1.545383013);(257.0808276,1.647004104);(274.0835663,2.519937401)
LC-MS/MS	Quattro_QQQ	Positive	low	View Spectrum	(62.0,24.503);(63.0,12.443);(102.0,17.101);(103.0,5.38);(142.0,100.0);(143.0,29.504);(182.0,13.099);(183.0,4.732)
LC-MS/MS	Quattro_QQQ	Positive	med	View Spectrum	(62.0,30.381);(63.0,9.343);(90.0,34.334);(91.0,27.877);(104.0,10.561);(114.0,15.225);(128.0,7.084);(140.0,7.003);(141.0,8.404);(151.0,8.194);(152.0,56.967);(154.0,18.828);(155.0,19.216);(164.0,17.047);(165.0,17.312);(166.0,100.0);(167.0,86.643);(168.0,67.093);(182.0,8.599)
LC-MS/MS	Quattro_QQQ	Positive	high	View Spectrum	(62.0,44.384);(64.0,37.384);(90.0,100.0);(91.0,33.862);(114.0,39.877);(127.0,53.496);(140.0,45.374);(150.0,34.519);(151.0,87.365);(152.0,79.517);(153.0,39.592);(165.0,49.738)
LC-MS/MS	LC-ESI-ITTOF (LCMS-IT-TOF)	Positive	Not Available	View Spectrum	(201.5746,0.003003003);(226.5767,0.003003003);(231.419,0.003003003);(242.1089,0.003003003);(242.4679,0.003003003);(271.051,0.027027027);(271.6209,0.003003003);(275.0844,1.0);(275.3873,0.021021021);(275.5946,0.013013013);(276.0894,0.2072072072);(276.329,0.006006006);(276.6326,0.003003003);(277.0963,0.031031031);(295.0541,0.003003003);(313.0314,0.006006006);(313.8139,0.003003003);(315.0408,0.003003003);(316.1163,0.01001001);(317.0567,0.037037037);(318.067,0.003003003);(336.6516,0.006006006);(343.0645,0.003003003);(398.194,0.003003003);(418.5832,0.003003003);(431.101,0.008008008);(473.0996,0.003003003);(547.1721,0.012012012);(557.1528,0.006006006);(561.1066,0.009009009);(569.1249,0.009009009);(584.1469,0.006006006);(587.1236,0.018018018);(601.0833,0.003003003);(613.0876,0.003003003);(679.9916,0.003003003);(858.8127,0.003003003);(872.9798,0.003003003);(892.2504,0.003003003);(987.7685,0.003003003);(1046.5147,0.003003003);(1064.4976,0.003003003);(1111.5665,0.003003003);(1208.2579,0.003003003);(1284.0678,0.003003003);(1339.8259,0.003003003);(1400.5425,0.003003003);(1467.6806,0.003003003);(1491.7451,0.003003003);(1533.1151,0.006006006);(1593.065,0.003003003);(1692.2541,0.003003003);(1757.0221,0.003003003);(1885.3221,0.003003003);(1961.177,0.003003003)
LC-MS/MS	LC-ESI-ITTOF (LCMS-IT-TOF)	Negative	Not Available	View Spectrum	(273.0744,1.0);(273.2332,0.014014014);(273.3762,0.023023023);(273.5827,0.011011011);(274.0757,0.1701701702);(275.0789,0.023023023);(387.0672,0.013013013);(388.0699,0.005005005);(547.1622,0.5275275275);(547.3645,0.008008008);(547.5669,0.01001001);(547.9267,0.007007007);(548.1742,0.2062062062);(549.1646,0.048048048);(550.1784,0.009009009);(569.137,0.005005005);(929.6486,0.005005005);(1298.4413,0.005005005)
LC-MS/MS	LC-ESI-ITTOF (LCMS-IT-TOF)	Positive	Not Available	View Spectrum	(104.1014,0.005005005);(105.0448,0.005005005);(106.8748,0.01001001);(107.0537,1.0);(107.1432,0.02002002);(107.2626,0.023023023);(107.3621,0.015015015);(108.0503,0.2982982983);(108.2601,0.01001001);(109.0414,0.011011011);(127.0381,0.3023023023);(127.1464,0.007007007);(127.2656,0.007007007);(128.0473,0.0650650651);(149.0599,0.2622622623);(150.0588,0.1201201201);(150.2826,0.005005005);(151.0493,0.028028028);(169.0467,0.4124124124);(170.0477,0.1301301301);(257.0763,0.011011011);(277.0803,0.01001001)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(119.0496,1.978989);(123.0446,4.202297);(125.0235,3.609822);(167.0345,54.987173);(167.0743,1.664427);(167.1536,0.699365);(179.0348,2.623381);(229.0882,1.007818);(273.0765,100.0)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(123.0452,35.28402);(123.0791,1.22035);(125.0237,10.009363);(135.0445,1.207865);(149.0236,1.22035);(151.0029,3.729713);(167.0344,100.0);(167.0734,2.918227);(167.1272,0.583645);(167.1549,1.557428);(179.0341,7.409488);(187.0745,1.148564);(189.0567,2.350187);(229.0861,1.763421);(255.0694,0.774032);(273.0767,9.328964)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(104.0244,0.602829);(105.0349,2.133086);(107.0142,19.105031);(107.052,0.904243);(108.0253,1.275214);(109.0315,1.530257);(111.0456,0.510086);(115.0526,0.881057);(117.0352,3.269186);(119.05,100.0);(119.0833,3.872015);(119.1009,0.579643);(119.1276,0.881057);(119.1498,1.414329);(119.2635,0.857872);(120.0289,0.626014);(121.0312,2.411315);(122.0343,1.228843);(123.0446,78.622768);(123.0761,2.944586);(123.0997,1.043357);(123.1213,0.602829);(123.1481,1.089729);(124.0157,2.341757);(125.0242,16.740088);(125.0564,0.672386);(130.0397,1.321586);(133.0666,0.579643);(135.0455,2.040343);(137.0229,2.1099);(142.1095,0.510086);(143.0517,4.845815);(145.0277,2.341757);(145.0647,3.524229);(147.046,4.706701);(149.0254,1.483886);(151.0026,20.704846);(151.0426,1.159286);(152.0118,0.672386);(157.0659,0.8115);(161.0581,2.967772);(164.007,0.834686);(165.0202,0.510086);(166.0258,1.9476);(167.0365,10.062601);(167.0477,0.765129);(167.0739,0.579643);(168.0591,1.507072);(169.0651,2.457686);(171.0447,3.848829);(171.077,0.9738);(172.0522,1.738929);(181.0609,0.718757);(182.067,0.533272);(182.0794,0.788314);(185.0645,1.4607);(185.5155,0.788314);(187.0778,0.996986);(189.0549,13.725945);(208.046,0.672386);(211.0827,0.626014);(213.4169,0.857872);(227.0708,0.602829);(233.3336,0.741943);(237.0491,0.927429)
LC-MS/MS	Linear Ion Trap	negative	Not Available	View Spectrum	(123.724718,1.784291);(125.669138,1.530407);(167.222721,100.0);(168.083336,1.302644);(179.127898,2.113013);(229.235134,0.730975);(273.33334,1.956036);(274.144171,53.43473)
LC-MS/MS	Linear Ion Trap	negative	Not Available	View Spectrum	(123.555654,1.997509);(125.525447,1.853867);(167.126552,100.0);(179.066588,1.719463);(229.148093,0.633516);(274.11901,10.272726)
LC-MS/MS	Linear Ion Trap	negative	Not Available	View Spectrum	(123.573702,1.845162);(125.529835,1.74074);(167.160482,100.0);(179.087745,1.787773);(229.18217,0.630314);(274.121172,18.064958)
LC-MS/MS	Linear Ion Trap	negative	Not Available	View Spectrum	(123.492521,1.84281);(125.42081,1.687904);(167.135719,100.0);(179.08606,1.51323);(229.164231,0.554589);(274.146944,16.961052)
LC-MS/MS	Linear Ion Trap	negative	Not Available	View Spectrum	(123.518458,1.870101);(125.470794,1.726435);(167.148836,100.0);(168.083336,0.775789);(179.079396,1.574315);(229.156373,0.575768);(274.127287,15.182845)
LC-MS/MS	Linear Ion Trap	negative	Not Available	View Spectrum	(167.007545,0.211043);(167.979549,0.062419);(178.968279,0.120593);(184.916668,0.06386);(187.102458,0.070437);(189.000001,0.090763);(192.986173,0.130532);(195.094011,0.060631);(197.022188,0.102682);(199.057368,0.069788);(203.067744,0.063381);(204.916669,0.118592);(205.028309,0.13508);(207.011682,0.294959);(209.086206,0.05977);(215.083336,0.074035);(216.833336,0.07691);(216.992803,0.137831);(219.079347,0.087266);(220.09503,0.093336);(221.000002,0.094867);(221.049813,0.094867);(223.083336,0.063984);(225.048876,0.089463);(227.080006,0.098172);(228.833336,0.076273);(229.083336,0.136267);(231.000003,0.139797);(231.250003,0.08066);(233.143846,0.226906);(234.148705,0.168352);(235.023668,0.289056);(235.962428,0.148468);(236.91667,0.091359);(237.16667,0.117561);(239.118597,0.106354);(241.129695,0.113294);(242.91667,0.057551);(243.04818,0.105647);(245.052613,0.130491);(247.093994,0.159855);(249.120975,0.130899);(250.187482,0.073628);(251.086344,0.125635);(253.097093,0.088732);(255.126327,0.176121);(257.06077,0.130987);(258.168337,0.082539);(259.102953,0.14363);(260.115395,0.116359);(260.91667,0.125459);(261.16667,0.125678);(263.174973,0.113575);(265.081046,0.129448);(267.21784,0.110164);(269.189655,0.14161);(270.027652,0.060072);(271.000004,0.152998);(271.250004,0.098719);(272.063233,0.187546);(273.092322,3.015222);(274.000004,0.108899);(274.250004,0.097133);(275.094689,0.123604);(276.043315,0.0621);(277.093698,0.206064);(279.152731,0.08653);(281.042347,0.073765);(283.15569,0.141097);(284.134405,0.064555);(285.059081,0.302224);(286.087001,0.090906);(287.056104,0.28089);(288.916671,0.072867);(289.166671,0.100229);(291.192212,0.175813);(293.276349,0.098444);(295.132899,0.111985);(296.134914,0.138559);(297.149885,0.107355);(298.106013,0.0614);(299.111386,0.280721);(300.131117,0.069669);(301.07321,0.266445);(302.040875,0.071457);(303.072202,0.117514);(305.121594,0.089164);(307.250005,0.059187);(308.145353,0.077984);(309.126641,0.155852);(310.166672,0.061136);(311.100419,0.38031);(312.091744,0.110095);(313.118096,2.346189);(314.097024,0.980556);(315.089534,0.333667);(316.090834,0.089398);(317.124824,0.126887);(319.077354,0.115736);(321.18272,0.115429);(323.212205,0.098951);(325.164508,0.168027);(326.117384,0.079973);(327.000006,0.163351);(327.107886,0.191547);(328.083339,0.087111);(329.076849,0.296291);(330.183948,0.115635);(331.135211,0.138559);(333.000006,0.088265);(333.250006,0.102778);(334.083339,0.103549);(334.333339,0.07699);(335.118188,0.150901);(336.183029,0.060226);(337.181041,0.219718);(338.146932,0.223065);(339.084533,0.264377);(340.115098,0.213788);(341.08077,0.199144);(343.147217,0.170318);(344.094766,0.084996);(345.05269,0.156161);(346.250006,0.058619);(347.226191,0.149262);(349.211402,0.110216);(351.152299,0.1163);(352.116944,0.154918);(353.093979,0.139887);(354.136288,0.19189);(355.120213,0.43874);(356.12407,0.383346);(357.105385,0.432529);(358.162135,0.102171);(359.079097,0.171841);(361.199833,0.137462);(362.208149,0.059178);(363.000007,0.090635);(363.000007,0.090635);(363.416673,0.074277);(365.17712,0.223748);(366.155554,0.333993);(367.103127,0.182551);(368.000007,0.066512);(368.250007,0.057636);(369.184731,0.172024);(370.148246,0.096438);(370.916674,0.186609);(371.166674,0.238821);(372.092899,0.132861);(373.110884,0.275831);(374.096284,0.152093);(375.155352,0.323414);(376.161389,0.386596);(377.181137,0.567172);(378.133313,1.109264);(379.143067,0.466548);(379.916674,0.064487);(380.113941,0.097843);(381.134325,0.200208);(382.179028,0.151707);(383.116298,0.215026);(384.250007,0.111833);(385.095397,0.212384);(386.149117,0.102811);(387.141909,0.226731);(388.175392,0.09925);(389.155655,0.274443);(390.168372,0.083006);(391.17836,0.336121);(392.136278,0.074353);(393.150805,0.121549);(395.106897,0.137571);(396.193531,0.18032);(397.143504,0.50054);(398.131688,0.823907);(399.13132,0.692356);(400.000008,0.119229);(400.333341,0.08341);(400.750008,0.066948);(401.152443,0.318088);(402.108257,0.17574);(403.102305,0.209733);(404.210601,0.090455);(405.231866,0.660297);(406.166675,0.064988);(407.203512,0.12974);(408.250008,0.072597);(409.295362,0.100509);(410.192939,0.083642);(411.193314,0.169861);(411.833341,0.063119);(412.250008,0.100408);(413.142432,0.31802);(414.195468,0.208922);(415.137398,0.396826);(416.000008,0.107);(416.250008,0.105959);(417.134213,0.421571);(418.208544,0.34651);(419.167703,2.902963);(420.168005,11.455821);(421.161313,3.164609);(422.107456,0.124093);(423.19811,0.173833);(423.583342,0.073331);(425.032079,0.104158);(427.183047,0.219856);(428.129803,0.115616);(429.185259,0.232492);(430.21134,0.160008);(431.177275,0.505853);(432.202743,0.211109);(433.243246,0.324162);(434.166675,0.084335);(434.416675,0.070212);(435.393404,0.12733);(436.208974,0.124396);(437.185438,0.094698);(438.105947,0.085693);(439.174253,0.25288);(440.194432,0.775075);(441.144252,1.121497);(442.171199,0.684822);(443.122784,0.676669);(444.169217,0.176127);(445.214816,0.277988);(446.083342,0.091268);(446.333342,0.078158);(447.212837,0.236769);(447.583343,0.121894);(448.166676,0.071722);(449.000009,0.120034);(449.250009,0.14105);(452.19576,0.137676);(453.191905,0.128347);(455.184533,0.104333);(456.142822,0.29451);(457.142761,0.761724);(458.133549,0.843287);(459.165929,1.362967);(460.197344,0.230419);(461.193778,0.414931);(462.17144,1.041885);(463.181683,0.344541);(464.25001,0.064995);(464.416676,0.07239);(465.302543,0.17291);(466.166676,0.143753);(466.50001,0.175724);(467.378981,1.696902);(468.00001,0.081148);(469.166676,0.084777);(470.184263,0.16245);(470.50001,0.072096);(470.75001,0.072385);(471.167062,0.484793);(472.00001,0.192591);(472.333343,0.159485);(473.185812,0.511748);(474.215231,0.671414);(475.182261,1.536249);(475.916677,0.090143);(476.25001,0.066695);(477.217335,0.095293);(478.083343,0.077856);(478.333343,0.074739);(479.166677,0.062963);(479.666677,0.060402);(480.166677,0.078169);(480.833343,0.080721);(481.042676,0.101433);(481.50001,0.066903);(482.255629,0.077494);(483.226542,0.334241);(484.195303,2.507085);(485.168586,2.926464);(486.148674,0.306265);(487.184469,0.690087);(488.203325,0.373995);(489.200255,0.719646);(490.142415,0.117208);(491.231091,0.076142);(493.083344,0.095729);(493.196651,0.123462);(493.704356,0.092752);(494.232899,0.198666);(494.750011,0.107937);(496.665337,0.058323);(499.187851,0.160451);(500.121266,0.338704);(500.500011,0.117181);(501.202011,0.820449);(502.186152,7.42224);(503.192514,9.954032);(504.180968,0.384992);(504.833344,0.086129);(505.224792,0.222906);(505.583344,0.074942);(506.14434,0.071565);(506.500011,0.074401);(506.916678,0.080563);(507.333344,0.097682);(508.583344,0.066726);(509.000011,0.082277);(509.250011,0.107517);(509.666678,0.077263);(510.226337,0.214941);(511.205046,0.431214);(513.314089,0.068198);(513.833344,0.072519);(514.210602,0.327049);(515.199705,1.589005);(516.166678,0.432958);(516.500011,0.337055);(517.166678,0.28789);(517.416678,0.316964);(518.209124,0.857246);(519.259526,0.727218);(520.083345,0.067769);(520.333345,0.080571);(523.500011,0.068318);(523.833345,0.094862);(524.209083,0.306767);(524.583345,0.347827);(525.180809,0.727477);(526.250012,0.135032);(526.250012,0.135032);(526.583345,0.108985);(526.833345,0.067599);(527.083345,0.117461);(528.183041,4.04823);(529.160438,6.711351);(530.166678,0.11365);(530.833345,0.080105);(531.166678,0.100254);(531.416678,0.131436);(531.750012,0.133146);(532.083345,0.125661);(532.416678,0.141388);(532.750012,0.111506);(533.250012,0.059617);(533.583345,0.072104);(537.000012,0.089581);(537.250012,0.113818);(537.596956,0.212306);(538.149248,0.426125);(538.583345,0.120455)
LC-MS/MS	Linear Ion Trap	negative	Not Available	View Spectrum	(165.035281,0.072499);(166.988664,0.221426);(167.965819,0.055568);(178.937789,0.215093);(179.916668,0.053271);(183.002934,0.064468);(187.083335,0.060358);(188.978917,0.08863);(191.083335,0.056946);(192.083335,0.056507);(192.950489,0.15586);(193.250002,0.061392);(194.083335,0.080386);(194.833335,0.06727);(195.083335,0.057297);(197.086521,0.127356);(198.007391,0.066666);(201.024763,0.071607);(203.114402,0.105646);(204.089832,0.054403);(205.03919,0.124953);(207.032154,0.332069);(208.015082,0.077217);(209.057687,0.067377);(210.116778,0.062444);(211.092828,0.08101);(214.983884,0.068425);(217.047808,0.13546);(219.005012,0.106469);(220.166669,0.092352);(221.000002,0.068384);(221.250002,0.05761);(221.916669,0.053135);(225.086563,0.081335);(227.005806,0.10844);(228.083336,0.054163);(229.047644,0.114197);(230.060129,0.094372);(231.1294,0.16774);(232.106429,0.076982);(233.110277,0.36029);(234.139789,0.23877);(235.064913,0.322095);(236.018668,0.10218);(237.033155,0.070395);(238.833336,0.054852);(239.16667,0.090997);(240.039331,0.054569);(241.064675,0.06681);(243.079929,0.122409);(244.147538,0.075375);(245.087636,0.130872);(247.046769,0.152203);(248.136503,0.086409);(249.097649,0.111815);(251.162062,0.10547);(253.07499,0.077551);(255.122791,0.156739);(256.16667,0.053971);(257.09615,0.120266);(258.128906,0.107988);(259.114525,0.172647);(260.16667,0.064748);(261.05099,0.132766);(262.092413,0.06047);(263.115995,0.082164);(265.124833,0.097439);(267.174007,0.21872);(269.189776,0.174345);(270.069962,0.08043);(271.035978,0.147356);(272.042431,0.240867);(273.087492,2.484787);(274.140894,0.098188);(275.101709,0.162976);(276.128289,0.07228);(277.104215,0.2517);(281.166671,0.088967);(283.126798,0.21579);(284.089255,0.085454);(285.056321,0.292268);(286.114883,0.101043);(287.068157,0.223439);(288.000004,0.059328);(289.132437,0.152346);(291.139526,0.141263);(293.162917,0.157043);(294.054568,0.087258);(295.161218,0.180438);(296.09569,0.08297);(297.083338,0.106032);(297.133615,0.106032);(297.916671,0.058197);(298.049218,0.088357);(299.110476,0.164764);(300.033498,0.104642);(301.088946,0.340277);(303.083338,0.091282);(303.130915,0.091282);(304.161993,0.054858);(305.000005,0.059102);(305.124916,0.069132);(307.113262,0.096462);(308.20872,0.088628);(309.161193,0.219831);(310.105565,0.05619);(311.105763,0.348689);(312.155193,0.12912);(313.103324,2.110864);(314.090915,0.985919);(315.110453,0.400021);(316.10212,0.057702);(317.143433,0.159015);(318.102606,0.091175);(319.177979,0.105029);(321.000005,0.108636);(321.333339,0.10914);(322.916672,0.080024);(323.250005,0.119979);(325.126657,0.147877);(326.081473,0.079059);(326.666672,0.064321);(327.000006,0.164404);(327.126754,0.216722);(328.20663,0.090581);(329.062468,0.300249);(331.117173,0.143696);(333.168773,0.15171);(334.250006,0.063521);(335.15135,0.172433);(335.916673,0.067962);(336.166673,0.078399);(337.153299,0.231865);(338.120084,0.24795);(338.833339,0.063076);(339.131201,0.296795);(340.124173,0.149736);(341.136357,0.235885);(342.250006,0.053632);(343.069695,0.175792);(343.416673,0.054701);(344.083339,0.059962);(345.147902,0.174438);(345.416673,0.062918);(346.130775,0.056281);(347.187038,0.200634);(348.08334,0.054228);(348.916673,0.087115);(349.250006,0.101383);(351.129066,0.133475);(352.005557,0.191156);(352.33334,0.093775);(353.100475,0.201675);(354.178449,0.156279);(355.134786,0.563327);(356.130946,0.484855);(357.129677,0.411696);(358.040187,0.069309);(359.145209,0.246618);(361.128925,0.178108);(362.166673,0.060804);(363.235877,0.125883);(364.250007,0.057389);(365.149476,0.167314);(366.128645,0.370588);(367.181013,0.149801);(367.916673,0.07182);(368.166673,0.085214);(369.1072,0.18146);(370.151412,0.13939);(371.093319,0.209358);(372.112409,0.141689);(373.108405,0.315283);(374.143098,0.096256);(375.154693,0.292308);(376.179711,0.370407);(377.173598,0.618534);(378.128492,0.958839);(379.172965,0.492942);(380.15227,0.152034);(381.124386,0.192053);(382.13324,0.176605);(383.11083,0.216002);(383.500007,0.072005);(384.000007,0.082781);(384.250007,0.098821);(385.095287,0.286109);(386.162818,0.094291);(387.079971,0.298331);(388.125284,0.084211);(389.083341,0.22239);(389.333341,0.225833);(390.000007,0.109257);(390.416674,0.074392);(391.169694,0.37449);(392.000008,0.110702);(392.250008,0.117094);(393.208206,0.068464);(394.158281,0.070246);(395.260527,0.127698);(396.173324,0.196472);(397.147063,0.554686);(398.159556,0.749623);(399.157936,0.710336);(400.000008,0.121362);(400.250008,0.113759);(401.095589,0.314443);(402.116155,0.21059);(402.916675,0.106961);(403.250008,0.220297);(404.184573,0.117684);(405.211762,0.743231);(406.166388,0.073784);(407.166675,0.121273);(408.250008,0.072915);(409.12062,0.12696);(409.583341,0.056667);(410.083341,0.059028);(410.333341,0.078175);(411.166675,0.132611);(412.126878,0.118249);(413.141123,0.279138);(414.153971,0.156141);(415.139853,0.377381);(416.13812,0.138679);(417.121521,0.351983);(418.187188,0.285375);(419.165451,3.057669);(420.170498,10.535606);(421.164629,3.074934);(422.12581,0.126112);(423.18846,0.216179);(425.173755,0.161239);(426.173504,0.097896);(427.149456,0.229424);(428.131176,0.174545);(429.178858,0.289101);(430.151766,0.180554);(431.202621,0.545323);(432.183818,0.283425);(433.166675,0.357201);(433.227908,0.357201);(433.666675,0.068132);(434.166675,0.099581);(435.241411,0.117723);(436.149989,0.093708);(436.833342,0.06685);(437.175273,0.186043);(437.750009,0.08541);(438.166676,0.066006);(439.159181,0.334706);(440.155166,0.890986);(441.172388,1.151687);(442.162747,0.690669);(443.130357,0.581935);(444.148513,0.207662);(445.134174,0.305253);(446.24494,0.137119);(446.666676,0.059604);(447.203986,0.278464);(448.112517,0.1194);(449.295396,0.222738);(452.000009,0.083141);(452.333343,0.089325);(452.833343,0.054383);(453.166676,0.125245);(454.083343,0.082931);(455.214288,0.135331);(455.750009,0.079055);(456.173715,0.267846);(457.147136,0.914966);(458.141338,0.996585);(459.173734,1.387901);(460.136719,0.243992);(461.182925,0.403918);(462.171202,0.978916);(463.168504,0.418978);(464.217116,0.082846);(465.00001,0.072147);(465.333343,0.218066);(466.29955,0.25993);(466.666676,0.145744);(467.365415,1.863439);(470.178658,0.147626);(471.165058,0.425777);(471.583343,0.131395);(472.145438,0.259198);(473.170077,0.775952);(474.217366,0.761221);(475.162304,1.493708);(476.416677,0.073516);(477.083343,0.06349);(477.333343,0.069872);(478.166677,0.052986);(480.25001,0.057892);(481.00001,0.068911);(481.128514,0.093907);(481.50001,0.058321);(482.252742,0.075502);(482.583344,0.087297);(483.00001,0.173907);(483.25001,0.276594);(484.186809,2.290762);(485.172252,2.910467);(486.18064,0.321666);(487.173407,0.710944);(488.160139,0.446961);(488.666677,0.187614);(489.170913,0.751991);(489.833344,0.065178);(490.083344,0.152938);(490.416677,0.108393);(491.00001,0.059381);(491.333344,0.073099);(493.12498,0.107614);(493.583344,0.058776);(494.20096,0.147657);(494.666677,0.067937);(496.250011,0.08616);(499.000011,0.098344);(499.416677,0.083818);(500.23281,0.282157);(501.223532,0.862548);(502.197769,7.376504);(503.205984,9.883172);(504.17679,0.389439);(505.222845,0.286686);(505.916678,0.061859);(506.250011,0.089063);(507.000011,0.067707);(507.250011,0.130568);(508.000011,0.056132);(509.349593,0.186059);(510.147229,0.278426);(510.500011,0.103932);(511.243011,0.596944);(511.833344,0.058532);(513.916678,0.133646);(514.166678,0.271546);(515.237078,1.81886);(516.374632,0.615297);(517.30116,0.446249);(518.236063,0.872705);(519.228253,0.769307);(520.083345,0.054726);(520.416678,0.072833);(524.199002,0.427334);(524.583345,0.436342);(524.833345,0.342264);(525.238516,0.666074);(526.166678,0.103253);(526.500012,0.059917);(527.03901,0.080101);(527.416678,0.077969);(528.211558,4.148618);(529.172474,7.175021);(529.916678,0.137883);(529.916678,0.137883);(530.250012,0.12235);(530.666678,0.110924);(531.083345,0.124201);(531.500012,0.134266);(531.750012,0.10331);(532.083345,0.112316);(532.416678,0.146305);(532.957543,0.140337);(535.166678,0.101647);(537.333345,0.194258);(537.583345,0.17156);(538.227267,0.333504);(538.750012,0.117971);(547.416679,0.054494)
LC-MS/MS	Linear Ion Trap	negative	Not Available	View Spectrum	(166.927629,0.183021);(168.957964,0.066994);(173.056802,0.077606);(175.001591,0.068409);(176.99161,0.06794);(178.973295,0.136769);(185.035609,0.070576);(186.979869,0.083312);(188.967888,0.07135);(191.037812,0.100634);(193.016199,0.180436);(193.984484,0.102007);(197.094304,0.111363);(199.052456,0.077901);(201.055692,0.059519);(205.071369,0.133184);(205.333335,0.066379);(206.166669,0.062627);(207.059232,0.296707);(209.065663,0.085285);(210.916669,0.073786);(211.166669,0.086462);(215.096825,0.083657);(217.019502,0.137383);(219.113902,0.099076);(221.155156,0.180944);(223.101943,0.077341);(225.104897,0.086849);(226.980125,0.087479);(229.120339,0.189469);(230.250003,0.064673);(230.833336,0.078672);(231.083336,0.107272);(233.124016,0.309358);(234.128312,0.236526);(235.067363,0.404836);(235.91667,0.118842);(236.16667,0.093288);(237.10026,0.1395);(239.067575,0.124021);(241.000003,0.061919);(243.097758,0.119717);(245.054376,0.134462);(247.107539,0.131117);(248.105338,0.094848);(249.106798,0.126634);(250.19338,0.076371);(251.122261,0.118528);(253.110627,0.091954);(254.833337,0.091183);(255.16667,0.115383);(257.116752,0.225888);(258.116575,0.131678);(259.079815,0.186185);(261.050213,0.144931);(263.17514,0.093007);(265.108358,0.130719);(267.083337,0.223321);(267.333337,0.258029);(269.210902,0.196378);(271.000004,0.132903);(271.250004,0.091095);(272.059808,0.134476);(273.080076,2.177308);(274.155862,0.103633);(275.076559,0.147299);(276.050501,0.107107);(277.159751,0.470674);(279.166671,0.062941);(283.176298,0.183732);(284.142459,0.083312);(285.108621,0.309706);(286.148915,0.081017);(287.060505,0.248622);(288.095722,0.066385);(289.11282,0.125881);(291.103013,0.171615);(293.078964,0.146758);(295.104441,0.106695);(296.100189,0.084271);(297.000005,0.102868);(297.08472,0.117017);(299.070549,0.361235);(300.019754,0.096797);(301.098833,0.391875);(303.078255,0.140876);(305.134082,0.071586);(307.083338,0.102517);(309.152211,0.154874);(311.115504,0.492682);(312.128028,0.132664);(313.127115,2.185773);(314.088103,0.814805);(315.08834,0.588667);(317.10379,0.146791);(318.101235,0.067757);(319.161789,0.183879);(321.164835,0.103364);(322.164243,0.068617);(323.166672,0.111324);(325.132341,0.168431);(326.222296,0.093859);(327.09817,0.27315);(328.066532,0.081261);(329.094271,0.241205);(330.165131,0.080642);(331.113473,0.159492);(333.083339,0.095025);(333.333339,0.063435);(334.147109,0.062405);(334.916672,0.06287);(335.166672,0.110717);(337.126272,0.209762);(338.250006,0.157081);(339.119726,0.26635);(340.068875,0.105109);(341.119234,0.297479);(342.131699,0.060562);(343.083339,0.18076);(343.988671,0.074037);(345.102363,0.177082);(346.184135,0.061394);(347.166673,0.154694);(349.254163,0.146546);(351.101717,0.153731);(351.416673,0.082587);(352.08334,0.078738);(352.33334,0.067355);(353.139546,0.181785);(354.08334,0.107395);(354.33334,0.0851);(355.140743,0.42882);(356.149802,0.336492);(357.119334,0.491835);(359.000007,0.131641);(359.070039,0.156075);(360.916673,0.07749);(361.250007,0.192855);(362.916673,0.100236);(363.166673,0.132158);(363.166673,0.132158);(365.155494,0.217659);(366.171523,0.186954);(367.158865,0.193889);(368.174739,0.080039);(369.098767,0.226305);(370.170659,0.088082);(371.123438,0.223444);(372.162607,0.078127);(373.097276,0.289108);(374.066603,0.072971);(375.243434,0.292875);(376.174145,0.315925);(377.192965,0.635538);(378.109724,0.654779);(379.170712,0.7294);(380.000007,0.072037);(381.170126,0.207344);(382.156726,0.15416);(383.107249,0.290676);(384.120083,0.155988);(385.132889,0.280273);(386.136263,0.095268);(387.173046,0.282045);(387.500007,0.081106);(389.190587,0.276766);(390.232365,0.103232);(391.154692,0.320758);(392.147789,0.089249);(393.083341,0.135178);(393.333341,0.17485);(395.000008,0.145228);(395.333341,0.118975);(396.083341,0.120885);(396.333341,0.12009);(397.15706,0.509974);(398.137997,0.448468);(399.104947,0.688244);(399.916674,0.08056);(400.250008,0.106461);(401.147255,0.279446);(402.083341,0.156986);(403.182968,0.25989);(404.201971,0.102272);(405.212196,0.725462);(406.250008,0.06112);(407.231222,0.179026);(408.247262,0.111804);(409.216392,0.177997);(411.083341,0.122355);(411.333341,0.100759);(412.18484,0.117934);(413.151073,0.382901);(414.152793,0.170454);(415.170328,0.466936);(416.000008,0.078542);(416.333342,0.076164);(417.131803,0.326624);(418.247737,0.26409);(419.180557,2.354055);(420.166178,6.879689);(421.161985,4.958785);(422.250008,0.060749);(423.253408,0.242682);(425.141361,0.11624);(426.250009,0.078415);(427.092819,0.210505);(427.500009,0.07281);(428.042463,0.111408);(429.118854,0.200447);(430.15714,0.147607);(431.174468,0.474084);(432.192589,0.237633);(433.294534,0.42981);(434.265401,0.106338);(435.250009,0.114401);(435.500009,0.088552);(436.254851,0.066826);(436.916676,0.100358);(437.166676,0.122282);(438.083342,0.062152);(439.204528,0.217359);(440.139652,0.551742);(441.169652,1.231036);(442.187084,0.365356);(443.14213,0.683145);(443.666676,0.06257);(444.197541,0.142885);(445.183519,0.335412);(446.083342,0.072014);(447.248296,0.343437);(448.229934,0.089546);(449.282637,0.178136);(451.250009,0.061642);(452.137343,0.105756);(453.000009,0.136288);(453.333343,0.169067);(454.166676,0.070471);(455.19529,0.135369);(456.122879,0.170851);(457.148526,0.841512);(458.121542,0.570795);(459.197892,1.584442);(460.176629,0.21282);(461.147158,0.413914);(462.19358,0.613468);(463.218712,0.688295);(464.333343,0.061015);(465.334738,0.213061);(466.33274,0.201784);(467.39378,2.013379);(468.083343,0.075789);(469.136985,0.109677);(470.083343,0.062048);(470.169159,0.09006);(471.163318,0.463403);(471.75001,0.085253);(471.916677,0.080879);(472.273007,0.216071);(473.17017,0.60901);(474.219813,0.446106);(475.188856,1.53995);(476.194561,0.086901);(477.333343,0.085224);(478.215964,0.100551);(479.25001,0.106398);(480.00001,0.059533);(480.25001,0.06359);(480.677884,0.123374);(481.083343,0.100046);(481.333344,0.063998);(482.14361,0.112153);(482.833344,0.102836);(483.333344,0.235994);(483.356235,0.235994);(484.198495,1.263238);(485.187144,3.570083);(486.157145,0.308511);(486.50001,0.111478);(487.185117,0.726514);(488.25001,0.350755);(488.50001,0.291647);(489.233141,0.832232);(490.166677,0.130069);(490.50001,0.182113);(491.166677,0.095598);(491.22875,0.109748);(492.185612,0.067446);(493.166677,0.125006);(493.682137,0.158995);(494.159103,0.114262);(494.416677,0.067554);(495.166677,0.072436);(496.083344,0.06068);(499.166677,0.095973);(499.416677,0.088496);(500.230808,0.175962);(501.208383,0.831408);(502.210653,4.066066);(503.204384,11.831056);(504.166678,0.376756);(505.1758,0.389796);(505.583344,0.126295);(505.916678,0.062925);(506.333344,0.065116);(506.500011,0.077196);(506.86607,0.081041);(507.166678,0.09877);(507.500011,0.107359);(508.749018,0.059886);(509.236355,0.198044);(510.333344,0.168378);(510.583344,0.14673);(511.194431,0.641841);(512.285151,0.073182);(514.225044,0.224829);(515.212689,2.046973);(516.395273,0.63197);(517.280461,0.576057);(518.083345,0.354806);(518.333345,0.514589);(519.253586,0.861545);(520.416678,0.062967);(521.597782,0.082844);(524.333345,0.296407);(524.666678,0.423458);(525.167041,0.690106);(525.583345,0.300837);(526.250012,0.061599);(526.750012,0.077435);(527.166678,0.130881);(528.208193,2.304769);(529.18071,8.278444);(530.166678,0.212866);(530.750012,0.072778);(531.166678,0.113094);(531.583345,0.238399);(532.000012,0.103147);(532.333345,0.217823);(532.750012,0.121586);(533.000012,0.120783);(533.000012,0.120783);(533.500012,0.112784);(537.083345,0.122574);(537.416679,0.177813);(537.666679,0.263242);(538.083345,0.357769);(538.416679,0.226668)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(107.049,100.0);(108.053,1.62758);(127.038,3.76225);(149.059,21.24599);(169.052,43.7563);(275.092,84.42511);(275.25,4.62208);(276.095,3.42556)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(107.049,100.0);(108.052,2.3888);(151.037,1.3156);(169.051,18.1478)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(77.038,1.18736);(79.055,0.87614);(107.049,100.0);(108.052,2.63031);(123.043,1.52688);(151.037,2.4354);(169.051,1.60547)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(55.02,1.4414);(67.018,1.07537);(77.039,15.59628);(79.055,6.75271);(95.051,2.68456);(107.049,100.0);(108.052,2.86009);(123.043,1.46257)
LC-MS/MS	LC-ESI-ITTOF	positive	Not Available	View Spectrum	(104.1014,0.481681);(105.0448,0.5481);(106.8748,0.992819);(107.0537,100.0);(107.1432,2.001114);(107.2626,2.304262);(107.3621,1.550295);(108.0503,29.823298);(108.2601,0.999787);(109.0414,1.097053);(127.0381,30.273818);(127.1464,0.680939);(127.2656,0.702216);(128.0473,6.54751);(149.0599,26.250792);(150.0588,12.036813);(150.2826,0.502136);(151.0493,2.851764);(169.0467,41.247835);(170.0477,12.966368);(257.0763,1.095229);(277.0803,1.022365)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(107.0491,100.0);(107.0778,3.918433);(107.0938,1.479408);(107.1084,0.9996);(107.1445,1.19952);(121.0665,1.479408);(127.0377,2.838864);(149.0606,1.919232);(151.0367,0.919632);(169.0492,18.152739);(169.0854,1.519392);(196.9603,1.59936);(275.0826,3.518593)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(107.0491,100.0);(107.0798,2.857143);(107.0965,1.785714);(121.0654,1.160714);(127.0369,1.919643);(151.0397,2.633929);(169.0488,12.857143)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(107.0495,100.0);(107.0772,2.679659);(107.0831,1.461632);(107.0958,1.461632);(107.1466,1.705238)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(78.937978,1.343094);(88.017862,5.81426);(102.058035,5.672598);(106.053149,5.133462);(107.020091,100.0);(107.990596,0.583545);(121.033888,1.213302);(127.018268,17.709624);(148.985586,24.272019);(151.022883,23.173681);(152.028413,2.584134);(168.050692,74.527834);(169.051114,40.344159);(196.962351,0.843149);(212.256091,0.961014);(217.118161,0.797758);(230.283433,2.511214);(231.220996,0.505529);(235.083338,12.222345);(235.517074,27.378534);(236.000005,2.632153);(256.287882,38.561984);(257.254807,8.667247)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(78.937756,1.38467);(88.008661,5.644412);(102.048497,5.110798);(106.050834,4.683192);(107.017112,100.0);(107.997698,0.680993);(121.032343,1.24381);(127.026839,17.666366);(148.982228,24.511166);(151.033064,20.542357);(152.025491,2.998267);(168.046622,64.108668);(169.042594,41.866553);(190.099421,0.603442);(196.967673,2.414266);(212.250541,0.921052);(217.126955,3.887295);(230.275185,2.355828);(231.190263,0.725265);(235.083338,9.890757);(235.517614,36.347846);(236.000005,3.167567);(256.284697,36.898025);(257.257422,8.909641)
LC-MS/MS	LC-ESI-QFT	positive	low	View Spectrum	(107.049,23.24794183);(127.039,2.837561118);(149.0597,41.79029629);(169.0494,29.80483932);(257.0807,2.319361444)
LC-MS/MS	LC-ESI-IT	positive	low	View Spectrum	(107.0123,55.63901408);(127.031,8.768708618);(148.832,15.65681856);(169.0468,19.20658766);(256.9917,0.7288710844)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(81.026,2.02);(93.0254,1.81);(119.04,3.53);(123.0351,6.92);(125.0146,4.28);(167.0246,78.1);(179.0243,4.83);(229.0757,1.47);(273.0662,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(81.0327,2.17);(93.03629,4.47);(107.01107,1.14);(119.05294,53.91);(123.04757,86.34);(125.02644,21.47);(135.04504,2.12);(151.00806,10.22);(166.02557,2.82);(167.04346,100.0);(179.03661,10.53);(189.06244,6.17);(229.08649,5.05);(255.07178,3.94);(273.08484,52.95)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(107.0491,100.0);(107.0778,3.92);(107.0938,1.48);(107.1445,1.2);(121.0665,1.48);(127.0377,2.84);(149.0606,1.92);(169.0492,18.15);(169.0854,1.52);(196.9603,1.6);(275.0826,3.52)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(123.0452,35.28);(123.0791,1.22);(125.0237,10.01);(135.0445,1.21);(149.0236,1.22);(151.0029,3.73);(167.0344,100.0);(167.0734,2.92);(167.1549,1.56);(179.0341,7.41);(187.0745,1.15);(189.0567,2.35);(229.0861,1.76);(273.0767,9.33)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(119.0496,1.98);(123.0446,4.2);(125.0235,3.61);(167.0345,54.99);(167.0743,1.66);(179.0348,2.62);(229.0882,1.01);(273.0765,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(107.0491,100.0);(107.0798,2.86);(107.0965,1.79);(121.0654,1.16);(127.0369,1.92);(151.0397,2.63);(169.0488,12.86)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(107.0495,100.0);(107.0772,2.68);(107.0831,1.46);(107.0958,1.46);(107.1466,1.71)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(107.049,100.0);(108.053,1.63);(127.038,3.76);(149.059,21.25);(169.052,43.76);(275.092,84.43);(275.25,4.62);(276.095,3.43)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(105.0349,2.13);(107.0142,19.11);(108.0253,1.28);(109.0315,1.53);(117.0352,3.27);(119.05,100.0);(119.0833,3.87);(119.1498,1.41);(121.0312,2.41);(122.0343,1.23);(123.0446,78.62);(123.0761,2.94);(123.0997,1.04);(123.1481,1.09);(124.0157,2.34);(125.0242,16.74);(130.0397,1.32);(135.0455,2.04);(137.0229,2.11);(143.0517,4.85);(145.0277,2.34);(145.0647,3.52);(147.046,4.71);(149.0254,1.48);(151.0026,20.7);(151.0426,1.16);(161.0581,2.97);(166.0258,1.95);(167.0365,10.06);(168.0591,1.51);(169.0651,2.46);(171.0447,3.85);(172.0522,1.74);(185.0645,1.46);(189.0549,13.73)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(77.0399,1.47);(107.049,100.0);(151.0366,1.4);(169.0485,9.86)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(57.0272,1.35);(64.9958,1.13);(81.0261,17.33);(83.0053,4.17);(93.0257,6.83);(107.0046,1.45);(119.0404,21.33);(123.0353,47.16);(125.0144,13.15);(135.0348,1.35);(149.0137,1.17);(150.9935,4.5);(167.0246,100.0);(179.0245,7.74);(187.0661,1.53);(189.0451,4.25);(229.0752,1.83);(255.0545,1.39);(273.0658,7.98)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(39.0178,3.72);(40.9969,16.03);(53.0325,1.48);(57.0273,12.76);(59.0068,4.49);(63.0168,4.41);(64.9957,22.29);(68.9894,1.13);(80.0184,1.68);(81.0261,100.0);(83.0054,38.9);(93.0256,15.29);(95.0398,3.27);(96.0125,1.31);(107.0042,9.71);(117.0236,1.06);(119.0403,42.51);(121.0196,1.14);(123.0353,27.76);(124.0071,1.02);(125.0143,6.08);(143.0396,2.25);(145.0541,1.36);(147.0346,2.96);(150.9936,8.85);(167.0278,2.71);(171.0341,1.68);(185.0497,1.13);(189.0444,4.48)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(107.04871,100.0);(158.1028,1.51);(169.04828,8.76)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(43.0193,1.03);(51.0227,1.3);(67.0187,1.16);(77.0391,21.66);(79.0553,3.41);(107.049,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(55.02,1.3);(77.039,15.42);(79.055,6.61);(95.051,2.5);(107.049,100.0);(108.052,2.7);(123.043,1.3)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(77.0369,1.21);(107.0493,100.0);(127.0366,1.28);(149.0558,1.61);(169.0489,23.48);(275.093,14.88)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(55.02,1.44);(67.018,1.08);(77.039,15.6);(79.055,6.75);(95.051,2.68);(107.049,100.0);(108.052,2.86);(123.043,1.46)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(77.038,1.19);(107.049,100.0);(108.052,2.63);(123.043,1.53);(151.037,2.44);(169.051,1.61)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(107.049,100.0);(108.053,1.63);(127.038,3.76);(149.059,21.25);(169.052,43.76);(275.092,84.43);(276.095,3.43)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(107.049,100.0);(108.052,2.39);(151.037,1.32);(169.051,18.15)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(95.04968984,0.7268450638);(107.0496898,3.035520302);(119.0496898,0.2315112002);(121.0653399,2.176115592);(123.08099,0.1986352323);(127.0395191,2.1679702);(129.0551691,0.2232172691);(131.0496898,0.3421545177);(131.0708192,0.2400309199);(145.0289544,0.2700658631);(147.0446045,0.1956824315);(149.0602545,2.427973534);(153.0187836,7.324480833);(155.0344337,0.7688959256);(157.0500838,0.5512879157);(163.0395191,0.1434113152);(169.0500838,0.469669491);(179.0344337,0.5016406512);(181.0500838,1.639736022);(205.0500838,0.1067096701);(229.0500838,0.1667397581);(231.0657338,0.2450579771);(233.0813839,0.2047290299);(239.0708192,0.4815015603);(243.0657338,0.2086449144);(245.0813839,0.4305511682);(247.0606485,0.1149047068);(257.0813839,13.84611515);(259.0606485,0.3605423761);(259.0606485,0.2692303026);(275.0919486,59.93042911)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(55.01838972,0.5601128382);(77.03912516,0.3084069595);(95.04968984,0.8417506324);(107.0496898,11.17782863);(119.0496898,0.519343878);(121.0653399,5.210228562);(123.08099,0.4462273515);(127.0395191,1.71020992);(131.0496898,2.026652106);(137.023869,0.9496347021);(139.0395191,0.4746318817);(147.0446045,0.3289984268);(149.0602545,5.884103802);(151.0395191,0.4363638832);(153.0187836,35.37902776);(155.0344337,3.00380508);(157.0500838,0.638725218);(163.0395191,0.7662540395);(169.0500838,0.9713957965);(179.0344337,1.130922629);(181.0500838,2.640433332);(217.0500838,0.3007061772);(219.0657338,0.3186550348);(221.0813839,0.2420520395);(229.0500838,0.4689707814);(231.0657338,0.923681987);(233.0813839,0.7994376608);(239.0708192,1.168300543);(245.0813839,1.094411427);(257.0813839,6.579570364);(275.0919486,12.69915656)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(43.01838972,2.623408458);(51.0234751,1.360334074);(53.03912516,0.956062615);(55.01838972,0.9196217731);(68.99765427,2.112020228);(77.03912516,5.043873766);(79.01838972,1.440374819);(81.03403978,0.9929753652);(85.0289544,1.314035765);(89.03912516,1.761701148);(91.05477522,1.674922321);(103.0547752,1.691043557);(107.0496898,8.250856563);(111.008219,2.389210411);(119.0496898,2.490926123);(121.0653399,4.465948769);(127.0395191,6.041174568);(131.0496898,1.428970268);(131.0708192,0.9220575709);(137.023869,3.642986812);(139.0395191,2.417599515);(145.0289544,2.437420603);(145.0653399,1.067143666);(147.0446045,1.229899638);(151.0395191,1.610882737);(153.0187836,33.30741547);(155.0344337,0.9906083067);(163.0395191,1.455058898);(179.0344337,1.197098788);(239.0708192,1.273621998);(257.0813839,1.490745406)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(41.00273965,0.0914839632);(43.01838972,0.0654574733);(57.03403978,0.1377397021);(83.01330434,0.213256464);(93.03403978,0.1357547943);(105.0340398,0.1516779093);(119.0496898,0.1110627172);(121.0653399,1.281485012);(125.023869,13.82061088);(127.0395191,0.0728170093);(135.008219,0.0584042257);(147.0446045,0.9948649978);(151.0031336,0.760733835);(153.0187836,1.339926839);(155.0344337,0.0629861998);(159.0446045,0.5793837204);(161.0602545,0.5013450513);(163.0759046,0.0580576952);(167.0344337,2.729116016);(189.0551691,0.083038572);(201.0551691,0.2780099338);(203.0708192,0.4604676446);(227.0344337,0.078032819);(229.0500838,0.1831983034);(231.0657338,0.3501420307);(241.0500838,0.0653453533);(243.0657338,0.5898272996);(247.0606485,0.0667428751);(255.0657338,4.305212014);(257.0449984,0.0870610011);(273.0762985,70.28675765)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(41.00273965,0.6272166191);(57.03403978,0.1229202302);(83.01330434,1.562932546);(93.03403978,0.2283222038);(103.0547752,0.1638885836);(105.0340398,0.5142617361);(119.0496898,0.3495711187);(121.0653399,2.73420922);(125.023869,43.90212888);(127.0395191,0.2703058398);(129.0340398,0.5310269712);(143.0133043,0.4330257097);(145.0289544,0.6080310209);(147.0446045,7.710619438);(151.0031336,0.9739384861);(153.0187836,0.9276100166);(159.0446045,0.1325458485);(161.0602545,0.6348672199);(167.0344337,7.514845907);(189.0551691,0.1665062778);(201.0551691,0.2038188664);(203.0708192,0.5285875054);(227.0344337,0.2100551469);(229.0500838,0.461135743);(231.0657338,0.7711750445);(241.0500838,0.2998859797);(243.0657338,0.8365567607);(247.0606485,0.1422072515);(255.0657338,3.149907959);(257.0449984,0.2582643017);(273.0762985,23.02963157)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,7.85806772);(57.03403978,2.543686062);(59.04968984,0.6166928577);(83.01330434,10.78743069);(93.03403978,2.096198386);(105.0340398,1.044569538);(108.9925689,0.7981722081);(109.0289544,0.629430028);(119.0496898,0.8868072263);(121.0653399,1.57751434);(125.023869,29.34729872);(129.0340398,0.6682564313);(135.008219,1.40926375);(145.0289544,2.307115312);(147.0446045,2.317497029);(151.0031336,4.009969469);(153.0187836,2.180588644);(159.0446045,4.106567345);(161.0602545,4.963682879);(167.0344337,6.856790028);(185.0602545,1.889039608);(187.0759046,0.9076762183);(203.0708192,2.093670604);(215.0344337,0.7104476105);(227.0344337,0.6453601496);(229.0500838,0.8690112572);(231.0657338,1.060243528);(243.0657338,1.071164487);(255.0657338,2.238614676);(257.0449984,0.7115942074);(273.0762985,0.7975789947)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(95.04968984,0.7268450638);(107.0496898,3.035520302);(119.0496898,0.2315112002);(121.0653399,2.176115592);(123.08099,0.1986352323);(127.0395191,2.1679702);(129.0551691,0.2232172691);(131.0496898,0.3421545177);(131.0708192,0.2400309199);(145.0289544,0.2700658631);(147.0446045,0.1956824315);(149.0602545,2.427973534);(153.0187836,7.324480833);(155.0344337,0.7688959256);(157.0500838,0.5512879157);(163.0395191,0.1434113152);(169.0500838,0.469669491);(179.0344337,0.5016406512);(181.0500838,1.639736022);(205.0500838,0.1067096701);(229.0500838,0.1667397581);(231.0657338,0.2450579771);(233.0813839,0.2047290299);(239.0708192,0.4815015603);(243.0657338,0.2086449144);(245.0813839,0.4305511682);(247.0606485,0.1149047068);(257.0813839,13.84611515);(259.0606485,0.3605423761);(259.0606485,0.2692303026);(275.0919486,59.93042911)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(55.01838972,0.5601128382);(77.03912516,0.3084069595);(95.04968984,0.8417506324);(107.0496898,11.17782863);(119.0496898,0.519343878);(121.0653399,5.210228562);(123.08099,0.4462273515);(127.0395191,1.71020992);(131.0496898,2.026652106);(137.023869,0.9496347021);(139.0395191,0.4746318817);(147.0446045,0.3289984268);(149.0602545,5.884103802);(151.0395191,0.4363638832);(153.0187836,35.37902776);(155.0344337,3.00380508);(157.0500838,0.638725218);(163.0395191,0.7662540395);(169.0500838,0.9713957965);(179.0344337,1.130922629);(181.0500838,2.640433332);(217.0500838,0.3007061772);(219.0657338,0.3186550348);(221.0813839,0.2420520395);(229.0500838,0.4689707814);(231.0657338,0.923681987);(233.0813839,0.7994376608);(239.0708192,1.168300543);(245.0813839,1.094411427);(257.0813839,6.579570364);(275.0919486,12.69915656)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(43.01838972,2.623408458);(51.0234751,1.360334074);(53.03912516,0.956062615);(55.01838972,0.9196217731);(68.99765427,2.112020228);(77.03912516,5.043873766);(79.01838972,1.440374819);(81.03403978,0.9929753652);(85.0289544,1.314035765);(89.03912516,1.761701148);(91.05477522,1.674922321);(103.0547752,1.691043557);(107.0496898,8.250856563);(111.008219,2.389210411);(119.0496898,2.490926123);(121.0653399,4.465948769);(127.0395191,6.041174568);(131.0496898,1.428970268);(131.0708192,0.9220575709);(137.023869,3.642986812);(139.0395191,2.417599515);(145.0289544,2.437420603);(145.0653399,1.067143666);(147.0446045,1.229899638);(151.0395191,1.610882737);(153.0187836,33.30741547);(155.0344337,0.9906083067);(163.0395191,1.455058898);(179.0344337,1.197098788);(239.0708192,1.273621998);(257.0813839,1.490745406)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(41.00273965,0.0914839632);(43.01838972,0.0654574733);(57.03403978,0.1377397021);(83.01330434,0.213256464);(93.03403978,0.1357547943);(105.0340398,0.1516779093);(119.0496898,0.1110627172);(121.0653399,1.281485012);(125.023869,13.82061088);(127.0395191,0.0728170093);(135.008219,0.0584042257);(147.0446045,0.9948649978);(151.0031336,0.760733835);(153.0187836,1.339926839);(155.0344337,0.0629861998);(159.0446045,0.5793837204);(161.0602545,0.5013450513);(163.0759046,0.0580576952);(167.0344337,2.729116016);(189.0551691,0.083038572);(201.0551691,0.2780099338);(203.0708192,0.4604676446);(227.0344337,0.078032819);(229.0500838,0.1831983034);(231.0657338,0.3501420307);(241.0500838,0.0653453533);(243.0657338,0.5898272996);(247.0606485,0.0667428751);(255.0657338,4.305212014);(257.0449984,0.0870610011);(273.0762985,70.28675765)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(41.00273965,0.6272166191);(57.03403978,0.1229202302);(83.01330434,1.562932546);(93.03403978,0.2283222038);(103.0547752,0.1638885836);(105.0340398,0.5142617361);(119.0496898,0.3495711187);(121.0653399,2.73420922);(125.023869,43.90212888);(127.0395191,0.2703058398);(129.0340398,0.5310269712);(143.0133043,0.4330257097);(145.0289544,0.6080310209);(147.0446045,7.710619438);(151.0031336,0.9739384861);(153.0187836,0.9276100166);(159.0446045,0.1325458485);(161.0602545,0.6348672199);(167.0344337,7.514845907);(189.0551691,0.1665062778);(201.0551691,0.2038188664);(203.0708192,0.5285875054);(227.0344337,0.2100551469);(229.0500838,0.461135743);(231.0657338,0.7711750445);(241.0500838,0.2998859797);(243.0657338,0.8365567607);(247.0606485,0.1422072515);(255.0657338,3.149907959);(257.0449984,0.2582643017);(273.0762985,23.02963157)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,7.85806772);(57.03403978,2.543686062);(59.04968984,0.6166928577);(83.01330434,10.78743069);(93.03403978,2.096198386);(105.0340398,1.044569538);(108.9925689,0.7981722081);(109.0289544,0.629430028);(119.0496898,0.8868072263);(121.0653399,1.57751434);(125.023869,29.34729872);(129.0340398,0.6682564313);(135.008219,1.40926375);(145.0289544,2.307115312);(147.0446045,2.317497029);(151.0031336,4.009969469);(153.0187836,2.180588644);(159.0446045,4.106567345);(161.0602545,4.963682879);(167.0344337,6.856790028);(185.0602545,1.889039608);(187.0759046,0.9076762183);(203.0708192,2.093670604);(215.0344337,0.7104476105);(227.0344337,0.6453601496);(229.0500838,0.8690112572);(231.0657338,1.060243528);(243.0657338,1.071164487);(255.0657338,2.238614676);(257.0449984,0.7115942074);(273.0762985,0.7975789947)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(107.04914,24.33);(107.04914,24.33);(107.04914,24.33);(121.06479,30.3);(121.06479,30.3);(121.06479,30.3);(121.06479,30.3);(149.05971,63.16);(149.05971,63.16);(149.05971,63.16);(149.05971,63.16);(153.01824,26.25);(153.01824,26.25);(153.01824,26.25);(153.01824,26.25);(275.0914,100.0);(275.0914,100.0);(275.0914,100.0);(275.0914,100.0);(275.0914,100.0);(275.0914,100.0);(275.0914,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(83.01276,8.6);(85.02841,7.61);(95.04914,8.34);(95.04914,8.34);(95.04914,8.34);(95.04914,8.34);(103.05423,6.83);(105.03349,6.17);(105.03349,6.17);(107.04914,55.97);(107.04914,55.97);(107.04914,55.97);(111.00767,5.62);(111.00767,5.62);(121.06479,65.85);(121.06479,65.85);(121.06479,65.85);(121.06479,65.85);(131.04914,5.77);(131.04914,5.77);(137.02332,6.06);(137.02332,6.06);(137.02332,6.06);(149.05971,14.34);(149.05971,14.34);(149.05971,14.34);(149.05971,14.34);(153.01824,100.0);(153.01824,100.0);(153.01824,100.0);(153.01824,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(43.01784,6.7);(65.03858,5.71);(67.05423,10.82);(68.99711,18.67);(71.01276,6.58);(77.03858,25.87);(79.05423,25.01);(79.05423,25.01);(91.05423,10.83);(93.06988,17.66);(95.04914,9.27);(95.04914,9.27);(95.04914,9.27);(95.04914,9.27);(103.05423,5.98);(105.03349,6.65);(105.03349,6.65);(105.06988,31.0);(107.04914,18.81);(107.04914,18.81);(107.04914,18.81);(117.03349,12.89);(117.03349,12.89);(119.04914,9.55);(119.04914,9.55);(119.04914,9.55);(119.04914,9.55);(121.06479,30.12);(121.06479,30.12);(121.06479,30.12);(121.06479,30.12);(129.03349,11.29);(129.03349,11.29);(137.02332,11.72);(137.02332,11.72);(137.02332,11.72);(139.03897,6.15);(139.03897,6.15);(151.03897,5.21);(153.01824,100.0);(153.01824,100.0);(153.01824,100.0);(153.01824,100.0);(155.03389,6.78);(155.03389,6.78);(155.03389,6.78);(155.03389,6.78);(177.01824,6.22);(177.01824,6.22);(189.05462,5.69);(205.08592,6.23);(231.06519,4.57);(231.06519,4.57);(233.08084,5.86);(233.08084,5.86);(233.08084,5.86);(245.08084,6.04);(245.08084,6.04);(245.08084,6.04);(273.07575,8.26)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(167.03498,26.14);(167.03498,26.14);(167.03498,26.14);(167.03498,26.14);(273.07685,100.0);(273.07685,100.0);(273.07685,100.0);(273.07685,100.0);(273.07685,100.0);(273.07685,100.0);(273.07685,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(83.01385,11.56);(121.06589,12.43);(121.06589,12.43);(121.06589,12.43);(121.06589,12.43);(125.02442,100.0);(125.02442,100.0);(125.02442,100.0);(149.02442,7.8);(151.00368,36.98);(151.00368,36.98);(151.00368,36.98);(153.01933,28.25);(153.01933,28.25);(153.01933,28.25);(153.01933,28.25);(167.03498,99.51);(167.03498,99.51);(167.03498,99.51);(167.03498,99.51);(231.06628,8.94);(231.06628,8.94);(231.06628,8.94);(255.06628,17.04);(255.06628,17.04);(255.06628,17.04);(255.06628,17.04);(255.06628,17.04);(273.07685,94.62);(273.07685,94.62);(273.07685,94.62);(273.07685,94.62);(273.07685,94.62);(273.07685,94.62);(273.07685,94.62)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,60.11);(43.01894,22.76);(49.00837,9.88);(51.02402,20.99);(53.03967,16.2);(63.02402,14.51);(65.03967,22.84);(67.01894,9.94);(67.01894,9.94);(67.05532,13.07);(68.9982,26.21);(83.01385,9.58);(91.05532,29.39);(93.03459,60.67);(93.03459,60.67);(93.07097,24.71);(103.05532,14.87);(105.03459,27.36);(105.03459,27.36);(105.03459,27.36);(117.03459,15.1);(117.03459,15.1);(117.03459,15.1);(119.05024,54.13);(119.05024,54.13);(119.05024,54.13);(119.05024,54.13);(121.06589,100.0);(121.06589,100.0);(121.06589,100.0);(121.06589,100.0);(125.02442,18.76);(125.02442,18.76);(125.02442,18.76);(127.04007,10.29);(127.04007,10.29);(161.0608,23.25)

Food Sources

Name	Group
Apple	Fruit, Pomes		Show
Apple cider	Beverages, Alcoholic	Publications	Show
Apple juice	Beverages, Non-alcoholic	Publications	Show

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Phloridzin	Apple	Fruit, Pomes	Publications	Show
Phloretin	Apple	Fruit, Pomes		Show
Phloridzin	Apple cider	Beverages, Alcoholic	Publications	Show
Phloretin	Apple cider	Beverages, Alcoholic	Publications	Show
Phloridzin	Apple juice	Beverages, Non-alcoholic	Publications	Show
Phloretin	Apple juice	Beverages, Non-alcoholic	Publications	Show
Phloridzin	Apple sauce	Confectioneries and desserts	Publications	Show
Phloridzin	Common hazelnut	Nuts	Publications	Show
Phloridzin	Hazelnut	Nuts	Publications	Show
Phloridzin	Pomegranate juice	Beverages, Non-alcoholic	Publications	Show
Phloridzin	Prune Juice	Beverages, Non-alcoholic	Publications	Show
Phloridzin	Strawberry	Fruit, Berries	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
Phloretin	Phloretin	rat	plasma	unchanged	1h-3h	2-5µmol/L	10-30%	C₁₅H₁₄O₅	274.084123551	Detailed Intervention Studies	Publications
Phloretin	Phloretin-2'-glucuronide	human	plasma (major), urine (major)	host metabolism	Not Available	Not Available	Not Available	C₂₁H₂₂O₁₁	450.116211528		Publications
Phloridzin	Phloretin	rat	plasma, urine	host metabolism	8h-12h	5-20µmol/L	10-30%	C₁₅H₁₄O₅	274.084123551	Detailed Intervention Studies	Publications
Apple dihydrochalcones	Phloretin	human	ileal fluid, urine	unknown	No data	No data	1-5%	C₁₅H₁₄O₅	274.084123551	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Phloretin