PhytoHub: Showing entry for Canthaxanthin

Canthaxanthin

Identification

PhytoHub ID

PHUB000345

Name

Canthaxanthin

Systematic Name

Not Available

Synonyms

Not Available

CAS Number

514-78-3

Average Mass

564.854

Monoisotopic Mass

564.396730914

Chemical Formula

C₄₀H₅₂O₂

IUPAC Name

2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one

InChI Key

FDSDTBUPSURDBL-DKLMTRRASA-N

InChI Identifier

InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+

SMILES

C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 4.61e-04 g/l
LogS (ALOGPS): -6.09
LogP (ALOGPS): 8.71
Hydrogen Acceptors: 2
Hydrogen Donors: 0
Rotatable Bond Count: 10
Polar Surface Area: 34.14
Refractivity: 192.99820000000005
Polarizability: 71.82229890994799
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -4.450363810038525
pKa (strongest acidic): Not Available
Number of Rings: 2
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: Yes
MDDR-like Rule: No

External Links

ChEBI: 3362
PubChem: 5281227
Chemistry Dashboard: DTXSID0022727
KNApSAcK: C00000922
MetaboLights: MTBLC3362
Exposome Explorer: 442
PeakForestCompound: 000297

Taxonomy as Food Phytochemical

Family: Terpenoids
Class: Carotenoids
Sub-class: Not Available

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Prenol lipids
Super-class: Lipids and lipid-like molecules
Sub-class: Tetraterpenoids
Direct Parent Name: Xanthophylls
Alternative Parent Names: ["Cyclohexenones", "Hydrocarbon derivatives", "Organic oxides"]
External Descriptor Annotations: ["C40 isoprenoids (tetraterpenes)", "Carotenoids", "carotenone"]
Substituent Names: ["Aliphatic homomonocyclic compound", "Carbonyl group", "Cyclic ketone", "Cyclohexenone", "Hydrocarbon derivative", "Ketone", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Xanthophyll"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(28.03074982,1.074602831);(55.01783932,0.8184348525);(69.06987282,0.7567180532);(137.0960853,0.8505574452);(161.0960853,0.7713283925);(189.1273837,1.616084983);(191.1430329,1.026679603);(215.1430329,0.748126534);(255.1743313,1.528367323);(257.1899805,0.9709557624);(307.2056297,0.8057143296);(309.2212789,1.150215787);(333.2212789,0.7888497783);(335.2369281,1.098242781);(373.2525773,0.7626522222);(375.2682265,1.088744812);(399.2682265,0.7468612014);(401.2838757,1.039789274);(466.3229987,0.8112784528);(481.3464725,0.8057911176);(493.3100882,0.8452044682);(494.3179128,0.8965917523);(509.3777709,0.9138927004);(535.3570358,0.7923369481);(536.3648604,1.035977216);(537.372685,0.766051004);(548.3648604,1.457151087);(549.372685,8.17204961);(550.3760902,3.633813484);(551.3793936,0.8212959438);(564.3961588,0.8165527775)
LC-MS/MS	FAB-EBEB (JMS-HX/HX 110A, JEOL)	Positive	Not Available	View 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.3805,0.0640640641);(547.4864,0.02002002);(548.4651,0.029029029);(549.4889,0.2272272272);(550.4603,0.009009009);(564.4359,1.0);(566.9438,0.1101101101);(568.595,0.027027027);(569.6913,0.015015015);(570.6801,0.007007007);(571.6807,0.006006006);(572.318,0.005005005)
LC-MS/MS	EI-EBEB (JMS-HX/HX 110A, JEOL)	Positive	Not Available	View Spectrum	(41.0,0.021021021);(43.0,0.02002002);(55.0,0.028028028);(67.0,0.015015015);(69.0,0.0540540541);(77.0,0.017017017);(79.0,0.021021021);(81.0,0.025025025);(83.0,0.01001001);(91.0,0.0800800801);(92.0,0.028028028);(93.0,0.035035035);(95.0,0.025025025);(97.0,0.015015015);(105.0,0.0680680681);(106.0,0.022022022);(107.0,0.034034034);(109.0,0.02002002);(111.0,0.009009009);(113.0,0.01001001);(115.0,0.017017017);(116.0,0.009009009);(117.0,0.023023023);(119.0,0.0790790791);(120.0,0.017017017);(121.0,0.038038038);(122.0,0.008008008);(123.0,0.016016016);(128.0,0.024024024);(129.0,0.035035035);(130.0,0.017017017);(131.0,0.038038038);(132.0,0.015015015);(133.0,0.0950950951);(134.0,0.018018018);(135.0,0.023023023);(137.0,0.037037037);(138.0,0.011011011);(139.0,0.035035035);(141.0,0.023023023);(142.0,0.03003003);(143.0,0.0580580581);(144.0,0.027027027);(145.0,0.0700700701);(146.0,0.018018018);(147.0,0.0510510511);(148.0,0.013013013);(149.0,0.015015015);(152.0,0.012012012);(153.0,0.014014014);(154.0,0.01001001);(155.0,0.032032032);(156.0,0.04004004);(157.0,0.0730730731);(158.0,0.031031031);(159.0,0.046046046);(160.0,0.014014014);(161.0,0.026026026);(162.0,0.013013013);(163.0,0.029029029);(165.0,0.028028028);(166.0,0.014014014);(167.0,0.021021021);(168.0,0.014014014);(169.0,0.046046046);(170.0,0.024024024);(171.0,0.0500500501);(172.0,0.019019019);(173.0,0.035035035);(174.0,0.011011011);(175.0,0.022022022);(177.0,0.013013013);(178.0,0.011011011);(179.0,0.026026026);(180.0,0.016016016);(181.0,0.033033033);(182.0,0.018018018);(183.0,0.0520520521);(184.0,0.019019019);(185.0,0.036036036);(186.0,0.013013013);(187.0,0.03003003);(188.0,0.012012012);(189.0,0.026026026);(190.0,0.019019019);(191.0,0.041041041);(192.0,0.029029029);(193.0,0.029029029);(194.0,0.021021021);(195.0,0.0530530531);(196.0,0.026026026);(197.0,0.044044044);(198.0,0.016016016);(199.0,0.028028028);(200.0,0.012012012);(201.0,0.025025025);(202.0,0.011011011);(203.0,0.1011011011);(204.0,0.022022022);(205.0,0.03003003);(206.0,0.016016016);(207.0,0.037037037);(208.0,0.024024024);(209.0,0.0670670671);(210.0,0.023023023);(211.0,0.029029029);(212.0,0.013013013);(213.0,0.022022022);(214.0,0.011011011);(215.0,0.042042042);(216.0,0.018018018);(217.0,0.021021021);(218.0,0.018018018);(219.0,0.016016016);(220.0,0.013013013);(221.0,0.033033033);(222.0,0.018018018);(223.0,0.032032032);(224.0,0.011011011);(225.0,0.022022022);(226.0,0.009009009);(227.0,0.018018018);(228.0,0.009009009);(229.0,0.018018018);(230.0,0.009009009);(231.0,0.014014014);(232.0,0.01001001);(233.0,0.019019019);(234.0,0.01001001);(235.0,0.023023023);(236.0,0.013013013);(237.0,0.018018018);(238.0,0.008008008);(239.0,0.017017017);(240.0,0.01001001);(241.0,0.016016016);(243.0,0.013013013);(245.0,0.013013013);(246.0,0.009009009);(247.0,0.019019019);(248.0,0.01001001);(249.0,0.017017017);(251.0,0.013013013);(253.0,0.019019019);(254.0,0.009009009);(255.0,0.03003003);(256.0,0.012012012);(257.0,0.019019019);(258.0,0.01001001);(259.0,0.013013013);(260.0,0.008008008);(261.0,0.021021021);(262.0,0.009009009);(263.0,0.013013013);(265.0,0.011011011);(267.0,0.017017017);(268.0,0.016016016);(269.0,0.025025025);(270.0,0.019019019);(271.0,0.012012012);(273.0,0.012012012);(275.0,0.013013013);(277.0,0.011011011);(279.0,0.016016016);(281.0,0.025025025);(282.0,0.026026026);(283.0,0.018018018);(289.0,0.009009009);(291.0,0.012012012);(293.0,0.01001001);(294.0,0.008008008);(295.0,0.015015015);(296.0,0.009009009);(303.0,0.008008008);(305.0,0.011011011);(307.0,0.012012012);(319.0,0.008008008);(333.0,0.009009009);(334.0,0.008008008);(345.0,0.014014014);(346.0,0.01001001);(347.0,0.031031031);(348.0,0.011011011);(349.0,0.008008008);(359.0,0.009009009);(360.0,0.024024024);(361.0,0.038038038);(362.0,0.022022022);(373.0,0.023023023);(374.0,0.009009009);(390.0,0.008008008);(407.0,0.009009009);(408.0,0.009009009);(412.0,0.008008008);(413.0,0.019019019);(414.0,0.008008008);(420.0,0.011011011);(447.0,0.012012012);(458.0,0.0560560561);(459.0,0.021021021);(472.0,0.1271271271);(473.0,0.047047047);(474.0,0.011011011);(484.0,0.008008008);(485.0,0.032032032);(486.0,0.014014014);(549.0,0.01001001);(550.0,0.008008008);(564.0,1.0);(565.0,0.4484484484);(566.0,0.1131131131);(567.0,0.022022022)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(158.964363,2.601107);(162.994642,1.80683);(164.963515,4.330724);(165.986033,1.020497);(166.986034,2.213893);(167.990724,0.75593);(169.007417,6.101089);(170.014376,2.81112);(171.009246,7.490044);(172.00924,1.640765);(173.015662,7.824424);(174.066633,0.553011);(175.019726,2.540948);(175.997551,0.550976);(177.027133,1.634324);(177.999211,1.760372);(178.98834,3.030522);(179.969232,0.85921);(180.994942,4.136207);(182.015984,1.372965);(183.019457,9.348265);(184.018718,1.500847);(185.032058,13.502267);(186.005588,1.254746);(187.049345,14.522393);(188.039723,2.896836);(189.042042,5.482422);(190.024973,2.054982);(191.033359,8.270971);(192.042367,2.124707);(193.042346,3.189055);(193.992412,1.502858);(195.029251,9.198785);(196.032924,2.483915);(197.065411,11.750246);(198.03943,1.531961);(199.028596,10.313381);(200.07923,2.066764);(201.068926,7.965787);(202.056017,1.106475);(203.057941,90.004017);(204.062497,2.774472);(205.067825,5.305713);(206.04564,1.874904);(207.062731,6.187747);(208.040726,1.84755);(209.067682,16.068775);(210.074548,2.907255);(211.090202,16.135039);(212.041635,1.718598);(213.061959,8.244453);(214.042155,1.782878);(215.086307,24.285585);(216.076321,5.502393);(217.090361,9.127513);(218.078536,1.736044);(219.056203,2.311099);(220.091145,1.141523);(221.050425,6.17928);(222.067955,1.518579);(223.08052,9.241726);(224.100303,2.066043);(225.077375,9.659918);(226.070315,1.468365);(227.088942,7.074547);(228.062006,1.506084);(229.096551,6.799646);(230.085697,0.609696);(231.072396,1.843699);(232.063722,0.862175);(233.074361,4.441077);(234.088381,0.994269);(235.071371,6.542283);(236.109651,1.140661);(237.109714,10.595959);(238.088063,1.36812);(239.081381,8.41115);(240.100103,1.568927);(241.100673,7.79686);(242.118844,2.12103);(243.116585,3.726448);(245.07878,2.055808);(246.068119,1.263033);(247.077595,5.078001);(248.106728,0.844717);(249.111684,6.332872);(250.142354,1.116607);(251.119383,7.830063);(252.106822,1.509488);(253.103136,12.439018);(254.118974,3.748421);(255.124405,21.753549);(256.118057,2.794618);(257.136042,9.979349);(258.106854,1.480605);(259.107823,4.172007);(260.105863,1.480551);(261.098626,7.491887);(262.106608,1.495707);(263.122816,6.755884);(264.000004,1.251894);(264.116209,1.432298);(265.137076,6.378258);(266.104885,1.566247);(267.14028,8.287312);(268.131889,4.352796);(269.151509,28.694611);(270.148638,7.861035);(271.154717,18.668515);(272.131935,0.832591);(273.123791,6.090211);(274.134061,1.818284);(275.144229,9.695895);(276.075667,1.427835);(277.159955,7.458515);(278.149033,1.13823);(279.136959,7.039531);(280.141475,1.614565);(281.152066,11.211409);(282.164133,4.790867);(283.153497,7.823897);(284.157689,0.923946);(285.158926,2.079572);(286.000004,0.555961);(286.250004,0.66861);(287.153014,5.485047);(288.136386,1.467647);(289.184639,7.878147);(290.102047,1.039929);(291.163897,7.198587);(292.000004,1.254241);(292.250004,1.26199);(293.150072,10.812674);(294.164505,2.474106);(295.176937,12.977852);(296.208223,1.46019);(297.151825,6.418224);(298.129582,0.639707);(299.178258,3.309913);(300.173327,0.605433);(301.166845,3.641308);(302.187588,0.79248);(303.207466,4.946725);(304.157035,1.266647);(305.172992,6.571861);(306.16347,1.99919);(307.165117,9.966978);(308.146827,2.322612);(309.19732,5.173434);(310.166672,0.635069);(311.146962,4.480755);(313.13489,1.293866);(314.176065,1.198985);(315.175704,2.584558);(316.207638,1.108895);(317.192478,3.476733);(318.217565,1.000543);(319.175783,4.230877);(320.199581,1.698405);(321.196557,8.622998);(322.182929,1.2654);(323.198416,2.423297);(325.19204,3.233347);(326.145991,0.66535);(327.177879,3.318536);(328.145881,1.419126);(329.201072,12.827779);(330.241946,1.854692);(331.225924,6.936124);(332.220639,1.730396);(333.177168,6.200372);(334.17717,2.408797);(335.198642,7.185771);(336.186183,0.730791);(337.249979,2.829663);(339.187881,2.025395);(341.201321,2.55282);(342.225545,1.760023);(343.232975,9.695383);(344.238102,1.630939);(345.230505,13.670397);(346.211963,2.42519);(347.203464,29.62079);(348.21537,3.347919);(349.234285,20.77718);(350.214516,2.437548);(351.187964,1.505363);(352.08334,0.729248);(352.416673,0.596899);(353.229019,2.191472);(354.250006,0.611232);(355.221207,2.735878);(356.000006,0.598354);(356.250006,1.231466);(357.234825,5.62582);(358.215512,1.208116);(359.206495,8.256857);(360.189751,3.771078);(361.231629,47.664798);(362.258987,10.079486);(363.239618,70.752936);(365.283701,1.052406);(366.227082,0.673524);(367.243233,5.827735);(369.234328,1.196431);(370.250007,0.833228);(371.25598,4.085874);(372.241542,1.695508);(373.244313,11.322306);(374.240328,2.977461);(375.254521,10.651937);(377.273792,1.786638);(378.245176,0.87616);(379.255119,2.27765);(380.265475,0.983891);(381.227273,1.256672);(382.234636,0.53501);(383.267687,2.331255);(384.258051,0.702827);(385.245185,5.029464);(387.243044,1.625131);(388.278459,0.725095);(389.250195,3.153391);(391.267229,1.185053);(393.280139,1.028369);(394.24864,0.890178);(395.26723,5.489546);(396.249135,0.973379);(397.270395,2.858536);(398.269294,1.299152);(399.208078,3.380175);(400.262951,1.736396);(401.240788,7.04672);(402.231409,1.622103);(403.263389,7.503686);(404.240444,0.878687);(405.083341,0.540883);(405.333341,0.850824);(407.282246,1.658036);(409.279944,4.061808);(411.310425,4.237323);(412.276673,4.039261);(413.284767,36.474344);(414.276248,5.024639);(415.282155,2.014344);(416.232314,3.445719);(417.290263,2.569985);(419.225191,1.040737);(420.500008,0.559902);(421.300328,1.217298);(423.311767,1.441605);(425.291589,2.891573);(426.319113,2.391955);(427.301052,22.661879);(428.416675,0.562864);(429.30654,3.019941);(431.349284,0.689742);(433.285469,0.880325);(435.260696,1.081255);(437.083342,0.8387);(437.333342,0.755204);(439.300481,4.477548);(440.308105,1.135991);(441.290917,8.813407);(443.269521,1.05531);(444.252266,0.673257);(445.332207,1.008986);(451.324368,2.051166);(452.318747,0.631165);(453.315717,5.953294);(454.289541,1.482542);(455.328547,2.849658);(456.250009,0.652687);(456.500009,0.806662);(457.29181,9.195899);(458.339196,4.310788);(459.318672,39.60927);(463.352646,0.707328);(465.356224,1.023985);(466.25001,0.69305);(466.345425,0.69305);(467.329045,2.820917);(468.374248,0.534651);(469.33814,4.685242);(470.355035,1.107772);(471.416676,2.409764);(472.313512,31.234638);(473.334424,24.813865);(475.282461,0.87488);(477.364735,2.521741);(478.380087,0.801119);(479.258394,1.017376);(481.353474,1.724647);(483.583343,0.595348);(484.350684,3.288659);(485.328865,3.970952);(486.348321,0.680346);(490.34403,0.909338);(491.360239,7.225409);(493.267541,1.680589);(494.369484,1.010044);(495.324627,9.94068);(496.25001,0.93886);(497.083344,0.501158);(497.333344,0.698371);(504.500011,0.624432);(505.330809,1.576364);(507.414481,2.369485);(508.284137,8.405692);(509.338338,11.596635);(513.416678,0.54685);(519.413544,0.733893);(521.000011,0.591792);(521.250011,0.951525);(521.500011,1.172554);(522.166678,0.718922);(522.500011,0.81417);(523.346383,2.93158);(529.363498,3.593807);(531.363173,3.678203);(532.40817,2.464606);(535.416678,0.535747);(536.369473,1.374901);(537.33751,2.279227);(546.333345,6.873189);(547.392295,100.0);(548.333345,0.514221);(549.347221,9.399787);(550.35155,4.204843)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(211.006666,1.011746);(212.017381,0.739125);(277.093285,2.06677);(278.121491,0.530453);(292.141615,0.653807);(303.133334,0.794366);(317.158905,0.770267);(318.135746,0.5815);(355.188776,0.591239);(369.199241,3.677735);(370.218028,0.828242);(381.25126,1.043209);(383.223083,7.959284);(384.211569,3.060354);(385.253996,1.315545);(397.248627,0.521162);(399.249558,3.318864);(400.264142,0.568896);(402.275964,2.184831);(403.213557,0.804652);(416.235789,0.816805);(421.250729,1.440481);(423.250008,0.511415);(425.268904,0.576862);(429.288941,5.251741);(430.252068,1.446727);(431.289613,0.960506);(435.286929,1.212235);(436.259695,0.739085);(443.263071,0.712667);(465.291096,0.620002);(481.342397,25.581256);(482.355097,4.038611);(493.331816,0.781793);(495.358293,100.0);(496.344636,15.068225);(507.381933,0.854948);(508.346654,1.66019);(531.329313,0.523476);(557.34659,4.568189);(558.358202,1.538429);(559.366792,0.728402);(569.394547,1.092813);(571.380192,3.487824);(572.366757,3.409544);(573.405527,0.843615)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(184.965818,0.902591);(186.985755,0.310174);(194.930216,0.254868);(197.022014,0.564257);(198.003063,0.447701);(198.750001,0.260995);(199.000001,0.402771);(200.029597,0.296769);(202.968437,1.164266);(209.011002,0.347872);(210.000002,0.232192);(211.012081,1.54516);(212.051468,1.127151);(212.983363,0.827974);(214.04087,0.494984);(215.083335,0.270306);(221.916669,0.232258);(223.166669,0.26458);(224.01826,0.212185);(224.967228,0.783652);(225.333335,0.213838);(226.000002,0.465716);(227.030103,0.874594);(235.166669,0.409879);(235.978085,0.451699);(236.916669,0.539713);(237.166669,0.278151);(238.081632,0.969879);(239.018386,0.595613);(239.9982,0.63186);(241.03473,0.52075);(243.000003,0.301884);(245.20281,0.194478);(247.152417,0.620124);(249.077761,0.676023);(250.118638,0.221036);(251.066148,1.36504);(252.000003,0.440455);(252.250003,0.359617);(253.009951,0.499502);(254.083336,0.229978);(255.075696,0.279433);(261.066872,0.538899);(262.333337,0.289447);(263.175165,0.501049);(264.102813,0.616608);(265.165449,2.168463);(266.163687,0.622597);(267.112687,0.341077);(268.000003,0.288293);(268.333337,0.202802);(273.250004,0.25293);(275.083337,0.280026);(277.12591,1.001935);(278.109529,0.441235);(278.750004,0.37969);(279.142086,1.319156);(280.000004,0.749271);(280.250004,0.933349);(281.000004,0.489907);(281.250004,0.428054);(281.750004,0.187139);(282.16667,0.402285);(282.91667,0.245084);(283.250004,0.253577);(287.166671,0.194812);(289.194643,0.427695);(290.28433,0.199557);(290.916671,0.478669);(291.166671,0.970994);(292.140449,0.792549);(293.119926,4.835248);(294.088373,0.997273);(295.104505,0.546753);(296.124219,0.287308);(297.148558,0.371625);(301.166671,0.432592);(301.416671,0.285642);(302.199418,0.258929);(303.12206,0.711503);(304.186207,0.434031);(305.111032,1.240566);(305.666671,0.197186);(305.833338,0.361327);(306.083338,0.683658);(307.152869,1.334461);(308.151323,5.059261);(309.144629,4.381417);(310.235467,0.457786);(315.169675,0.415735);(316.145856,0.352698);(317.183658,2.216803);(318.142932,0.980342);(318.666672,0.32626);(319.120117,1.941754);(320.144522,0.968224);(321.20685,1.225623);(322.200377,0.465814);(322.833338,0.229366);(323.226499,0.502388);(325.083338,0.251602);(329.000005,0.745411);(329.250005,1.025695);(330.166672,0.499382);(331.147102,1.569719);(332.135142,0.611888);(333.140815,1.960744);(334.163528,1.946115);(335.13067,0.802226);(336.215358,0.361846);(337.212043,0.223939);(339.166672,0.332154);(339.246398,0.332154);(340.230608,0.210126);(341.000006,0.356654);(341.250006,0.511035);(342.210298,0.223254);(342.833339,0.273012);(343.083339,0.709165);(343.333339,0.615123);(344.192645,0.789855);(345.151932,1.113108);(346.153932,0.72574);(347.000006,0.668947);(347.250006,0.97625);(348.166672,0.384197);(349.166672,0.276432);(349.27981,0.276432);(355.250006,0.445675);(356.213839,0.193379);(357.185227,2.167446);(358.136186,0.740715);(359.189361,2.503636);(360.187927,0.600487);(361.083339,0.327045);(361.333339,0.296727);(365.000006,0.21971);(365.087173,0.217937);(367.041628,0.231721);(369.213211,1.022292);(370.391337,0.702599);(371.2414,4.510682);(372.236739,1.589883);(373.207008,2.41458);(374.179313,6.497826);(375.222911,2.015437);(376.303652,0.233925);(377.166673,0.23845);(381.08334,0.570566);(381.33334,0.614654);(382.08334,0.352561);(382.131717,0.403177);(383.166673,1.175019);(383.23838,1.359858);(384.08334,0.580564);(385.228257,10.54123);(386.219162,2.942775);(386.83334,0.418674);(387.224661,1.498278);(388.337951,0.645036);(389.221706,0.811786);(390.33334,0.22752);(393.166674,0.207371);(395.228417,1.552966);(395.916674,0.35113);(396.250007,0.472095);(397.000007,1.292747);(397.333341,1.811251);(398.162427,1.354907);(399.22463,9.948344);(400.223015,6.254924);(401.198448,2.543859);(402.295686,0.760952);(403.250007,0.276333);(405.166674,0.239769);(407.329248,0.416006);(409.214163,1.675747);(410.083341,0.470711);(410.416674,0.541623);(411.166674,0.605308);(411.248558,0.787569);(412.166674,0.662473);(412.305532,0.857513);(412.750008,0.295917);(413.083341,1.156089);(413.209861,1.156089);(414.000008,0.666065);(414.333341,0.850468);(415.26617,10.577595);(416.286593,2.156073);(417.083341,0.262296);(417.416674,0.248214);(420.313338,0.820929);(420.833341,0.30506);(421.272012,0.928731);(422.250008,0.432305);(422.500008,0.436855);(423.278498,26.656147);(424.297408,5.220711);(425.234026,0.843495);(426.416675,0.234031);(427.215299,0.586353);(428.500008,0.288801);(428.500008,0.288801);(429.166675,3.031216);(429.416675,2.959241);(430.288296,1.15792);(431.083342,0.641584);(431.416675,0.717576);(432.18948,0.255855);(433.342277,0.207519);(435.166675,0.40729);(435.219067,0.40729);(436.109331,0.323145);(436.583342,0.231956);(437.287279,3.324861);(437.833342,0.227795);(438.242714,1.205144);(439.284526,2.76353);(440.166675,0.894564);(440.416675,0.924888);(441.284655,36.978235);(442.275116,5.874035);(443.250009,0.187985);(445.083342,0.298457);(445.333342,0.494499);(446.297256,0.239986);(447.3522,0.356649);(449.350505,0.903775);(450.281305,0.242016);(451.256671,1.8891);(452.27656,1.962078);(453.26615,1.735632);(453.916676,0.230965);(454.358838,0.535542);(455.408199,0.96422);(456.302074,0.214225);(459.333342,0.312076);(461.122008,0.240143);(463.250009,0.350958);(465.000009,0.425837);(465.250009,0.56601);(466.418284,0.245649);(467.083343,0.588437);(467.243859,0.683053);(468.280564,0.97011);(469.332233,3.886733);(470.232126,0.620714);(475.166676,0.25238);(477.194051,0.214511);(479.25001,0.269303);(479.583343,0.215144);(481.303997,1.603174);(482.235683,0.959083);(482.583343,0.416969);(483.25001,0.745078);(483.50001,0.792406);(484.416676,0.186322);(489.166677,0.283297);(489.416677,0.490937);(490.333343,0.210863);(491.083343,0.23961);(491.333343,0.222119);(492.179164,0.199552);(493.26013,0.470156);(494.333343,0.228795);(494.583343,0.229301);(495.355768,4.766355);(496.27126,1.516214);(497.326429,13.501249);(498.323473,2.679792);(504.416677,0.257853);(505.00001,0.342304);(505.333344,0.608206);(506.259641,0.281438);(507.332438,0.417522);(508.166677,0.276228);(508.286568,0.391041);(509.433017,0.647165);(510.250011,0.916051);(511.335487,27.550362);(512.374974,5.280808);(513.250011,0.258789);(517.282112,0.596762);(518.431067,0.48979);(520.302296,0.196788);(521.31876,1.311757);(522.333344,0.554644);(523.335205,0.684047);(524.250011,0.407436);(524.500011,0.424096);(525.318645,0.742667);(526.333344,0.19439);(528.500011,0.196767);(529.083344,0.2956);(529.333344,0.333623);(529.666678,0.337801);(530.416678,0.21173);(531.000011,0.267551);(531.416678,0.744969);(532.358929,0.599916);(533.416678,0.409546);(534.461233,0.281798);(541.603271,0.227554);(542.541186,0.336017);(543.083345,0.452246);(543.333345,0.650642);(543.833345,0.239703);(544.424373,0.516552);(545.347563,4.882118);(546.390508,2.079629);(547.335029,1.325964);(548.166678,0.270253);(548.500012,0.242983);(555.354355,0.281835);(556.250012,0.258062);(557.333345,0.403678);(557.406547,0.403678);(558.166679,0.305321);(558.583345,0.270544);(559.284082,1.666745);(560.373175,2.169972);(561.000012,0.371163);(561.416679,0.917388);(562.500012,0.281084);(567.379692,0.319791);(570.369703,0.471034);(571.000012,0.218683);(571.250012,0.538929);(571.500012,0.711472);(571.750012,0.401498);(572.083346,0.321652);(572.333346,0.737101);(572.583346,0.47553);(573.362986,5.617249);(574.383635,2.868443);(575.401225,18.036413);(576.414188,6.462553);(584.416679,1.125128);(585.395599,34.658676);(586.402423,8.953539);(587.369225,4.675386);(588.360618,3.118454);(589.338431,0.853215);(602.41668,0.265039);(602.66668,0.376436)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(105.0684,14.76);(107.0809,5.31);(109.0954,3.9);(115.0515,2.03);(116.0647,1.7);(119.0847,20.74);(120.0879,8.32);(121.0995,2.59);(122.0585,2.04);(123.0792,7.47);(125.0911,3.27);(129.0718,5.86);(130.155,4.51);(131.0814,2.51);(132.0818,3.1);(133.0628,100.0);(135.8735,1.69);(137.09,3.27);(138.0929,3.54);(139.107,8.37);(140.1093,2.05);(142.0729,2.13);(143.0743,1.78);(145.098,4.33);(146.0945,3.32);(147.1132,11.16);(157.101,7.0);(159.1168,7.68);(159.7561,1.71);(161.0931,2.58);(163.1051,5.22);(165.1236,2.75);(169.0977,3.54);(170.1056,11.77);(171.1097,4.62);(175.1154,6.13);(184.0808,2.92);(185.1268,2.97);(187.1061,10.75);(189.3779,2.28);(194.0952,2.91);(195.1029,3.08);(196.1175,8.01);(197.1294,3.57);(198.0943,2.91);(200.2205,3.22);(202.155,2.58);(203.1386,22.63);(205.9735,3.32);(207.1113,1.71);(208.114,3.21);(209.1372,2.83);(214.1205,3.91);(215.1318,2.51);(233.1256,2.5);(234.1347,3.3);(240.1926,1.91);(247.1386,6.49);(248.1489,2.91);(267.1697,2.27);(270.187,3.42);(273.1738,2.22);(275.1719,4.98);(277.1872,4.57);(279.1759,3.76);(282.2728,6.31);(283.1903,1.93);(284.2874,1.83);(305.2226,2.7);(309.3289,2.3);(310.3023,11.1);(314.1863,1.74);(325.1915,3.21);(333.217,2.16);(359.5506,1.85);(368.1969,2.64);(489.4315,1.65);(546.1566,2.31);(565.4022,5.4)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(105.0652,5.15);(107.0852,5.54);(111.0735,5.34);(113.0983,2.93);(118.0695,2.95);(119.0886,5.97);(121.104,3.97);(131.0842,2.47);(133.0665,53.76);(134.0624,10.2);(137.0959,10.09);(139.1147,9.57);(140.105,3.59);(142.0724,2.68);(145.1024,17.99);(147.1148,10.17);(148.1167,3.55);(149.0942,2.64);(150.1246,5.54);(159.1175,7.42);(161.0979,6.02);(163.109,5.48);(171.1196,5.91);(172.0932,3.46);(173.1248,5.45);(183.1248,6.94);(184.1189,3.63);(185.1342,4.74);(187.1402,3.04);(191.1432,3.18);(194.0965,2.41);(197.1297,4.33);(199.1429,3.9);(201.1689,4.16);(203.1458,100.0);(206.1639,4.24);(207.1205,3.41);(209.1291,5.06);(211.1491,4.56);(213.1216,3.43);(215.1394,10.28);(216.1431,6.93);(217.1513,2.91);(221.1346,3.2);(223.1544,3.17);(229.1623,2.89);(231.1756,7.21);(236.1578,2.94);(237.1225,4.25);(243.1695,2.91);(246.1336,3.17);(253.1484,4.59);(254.1718,4.47);(256.1863,3.23);(257.1818,6.03);(263.1763,3.13);(265.1632,3.4);(266.1857,2.96);(269.1773,4.98);(275.1722,5.32);(279.1718,5.22);(281.1837,4.57);(282.2793,3.48);(283.205,5.68);(291.7234,2.72);(294.1818,3.37);(299.3114,3.71);(301.167,3.1);(307.1987,7.72);(309.3339,8.25);(339.2137,2.95);(342.1976,4.26);(345.264,5.29);(349.2687,5.14);(357.2161,3.65);(358.2267,2.5);(362.2528,4.63);(363.268,9.74);(371.2421,4.2);(375.2953,2.8);(381.2049,2.95);(403.9284,3.23);(413.2773,3.03);(547.547,2.49);(548.4081,3.99);(565.4017,5.1)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(113.093,3.26);(119.0856,4.72);(120.9862,1.49);(131.09,2.46);(133.064,10.53);(140.1133,2.94);(143.0879,1.41);(145.1028,2.0);(147.1138,9.18);(156.0872,1.63);(159.1148,1.86);(161.1305,1.24);(170.1043,2.12);(173.0864,1.38);(185.1288,4.68);(187.1375,1.18);(189.1218,2.21);(190.1286,2.84);(191.143,9.74);(195.1172,3.03);(199.1449,5.5);(201.1207,1.4);(203.1409,56.96);(204.049,1.15);(207.1711,2.17);(209.1371,2.64);(211.1433,3.0);(212.1479,2.34);(214.1212,1.95);(215.1427,1.91);(216.1397,4.65);(217.1554,3.91);(218.1607,1.86);(221.1223,2.17);(223.128,1.79);(225.1482,1.51);(228.1408,1.15);(236.1279,2.88);(237.1611,1.78);(241.1643,2.95);(244.1709,1.49);(245.1241,1.74);(248.1599,1.41);(250.1728,3.03);(254.1951,1.99);(257.1784,2.18);(258.1981,1.5);(263.1746,2.18);(265.1891,3.45);(266.1886,2.28);(269.194,9.62);(276.1599,1.96);(277.1889,1.36);(281.1805,3.2);(282.1861,2.09);(284.2085,1.22);(289.1894,1.82);(295.2097,2.29);(297.22,1.39);(299.2903,1.41);(310.3093,3.45);(321.2117,1.57);(330.2178,2.29);(343.2226,1.28);(349.2506,3.41);(361.244,1.56);(362.2525,2.19);(363.2612,26.26);(365.2809,3.45);(399.1508,3.01);(413.2714,1.81);(414.2611,1.2);(457.309,1.24);(466.4162,1.19);(473.3262,4.71);(484.3426,1.27);(506.3689,2.15);(526.7129,1.41);(547.3764,1.94);(548.3986,3.54);(564.4005,1.86);(565.3997,100.0)
LC-MS/MS	LC-ESI-QFT	Positive	medium	View Spectrum	(50.289022,0.00015456);(52.249166,0.00012729);(52.798137,0.00027685);(53.210454,0.00010216);(53.25433,0.00031039);(53.993197,0.00015123);(54.447437,0.0001986);(54.673915,0.00011794);(55.018588,0.00143477);(55.047479,0.00009507);(55.055008,0.00760908);(55.658702,0.00004014);(56.293628,0.00006159);(57.034237,0.00023466);(57.070617,0.00298462);(59.27281,0.00040749);(59.296405,0.00003802);(60.539393,0.00014981);(60.598673,0.00006323);(62.678457,0.00009249);(62.986723,0.00031283);(63.738433,0.00007164);(64.276587,0.00033495);(64.403473,0.000105);(64.5165,0.00010552);(64.869615,0.00020036);(67.05491,0.01002224);(67.421877,0.00028295);(68.481745,0.00006707);(68.67375,0.00019673);(68.789981,0.00004156);(69.034153,0.00116743);(69.070565,0.10542857);(70.073914,0.00472244);(70.208547,0.00042967);(71.04978,0.00045698);(71.898795,0.00035627);(72.147859,0.0003402);(73.04444,0.00006881);(73.93042,0.00037681);(77.039462,0.00025187);(78.002192,0.00014014);(78.48303,0.00028854);(79.054857,0.01287694);(79.34159,0.0001414);(81.070445,0.03879258);(81.204119,0.00005907);(81.988981,0.00032248);(82.073792,0.0008347);(82.54097,0.00028151);(83.049707,0.01145073);(83.086037,0.00474586);(84.565377,0.00037815);(85.065262,0.00057563);(85.368336,0.00006361);(86.885173,0.00037157);(87.564231,0.00028581);(89.060258,0.00079209);(89.80837,0.00004053);(90.07995,0.00003715);(90.545368,0.00020292);(91.054729,0.00952008);(92.877405,0.00032941);(93.070334,0.0383536);(94.073762,0.00037691);(95.049598,0.00504638);(95.085957,0.06869818);(95.864798,0.00009349);(96.089278,0.00275365);(96.546697,0.0000575);(97.065238,0.02736018);(97.101507,0.00034743);(99.080806,0.00341618);(100.364841,0.00033094);(102.284861,0.00004095);(103.054508,0.00012862);(103.28859,0.0001036);(104.60684,0.00010146);(105.033826,0.00027799);(105.070262,0.04615432);(105.442756,0.00041311);(106.073554,0.0021003);(106.077886,0.00009608);(106.542241,0.00033057);(106.933565,0.00003955);(107.04939,0.00007837);(107.085844,0.04142546);(108.089297,0.00213208);(108.204456,0.00019103);(109.065025,0.0054347);(109.101486,0.02449247);(111.080743,0.00831984);(113.096426,0.02256681);(114.483321,0.00003905);(115.487535,0.00004043);(117.070102,0.00600973);(119.049343,0.01126979);(119.085772,0.11365775);(120.089069,0.00955416);(120.093297,0.00038286);(121.064987,0.01878005);(121.101377,0.04287958);(122.104624,0.00297042);(122.352682,0.00021535);(123.021755,0.0004216);(123.080633,0.01553851);(123.117058,0.00755391);(125.096262,0.00272142);(125.700809,0.00005964);(129.069949,0.00275367);(131.085584,0.02804446);(131.957529,0.00028307);(132.088586,0.00060733);(132.093618,0.00126318);(132.732069,0.00012126);(133.055631,0.0004791);(133.064818,1.0);(133.101135,0.04763497);(133.106551,0.00014511);(134.068121,0.08150859);(134.104384,0.00273676);(134.611123,0.00004368);(135.071687,0.00033024);(135.080434,0.01037391);(135.116822,0.01309227);(136.083511,0.00037907);(137.096101,0.04428728);(137.132436,0.00072753);(137.738998,0.00027849);(138.099234,0.00112971);(138.104355,0.00007059);(139.111675,0.06964255);(140.115015,0.0048319);(142.077702,0.0029551);(143.085573,0.03267658);(143.254944,0.00010131);(143.271346,0.00036343);(144.093527,0.00771274);(145.064817,0.00851956);(145.101162,0.0623167);(146.104316,0.00440951);(147.080369,0.0368028);(147.116779,0.05550685);(148.083526,0.00179442);(148.120057,0.00397705);(149.088796,0.0003982);(149.096104,0.00929282);(149.132485,0.00810217);(149.640585,0.00015651);(151.111734,0.00181548);(153.054219,0.00039825);(155.085523,0.00907459);(156.093431,0.00728869);(157.101177,0.07611208);(158.103866,0.00455376);(158.110088,0.00231344);(159.080445,0.00658325);(159.116761,0.04935555);(159.382468,0.0001619);(160.120035,0.00335551);(161.096033,0.02124715);(161.132395,0.01467177);(161.988589,0.0000436);(162.104177,0.00043605);(162.135246,0.00032548);(163.111784,0.01788758);(163.14814,0.00472657);(165.014718,0.00004243);(165.127521,0.00799196);(167.085372,0.00191567);(168.027868,0.00036064);(169.101203,0.02270705);(170.109435,0.01608207);(170.668027,0.00014786);(171.080535,0.00334537);(171.116842,0.04221288);(172.08852,0.00042522);(172.119537,0.00142015);(173.096288,0.01854206);(173.132469,0.03162959);(174.099541,0.00034257);(174.135654,0.0020343);(175.111754,0.01109769);(175.148162,0.00965491);(175.254746,0.00004328);(177.127479,0.00354765);(179.08552,0.0015671);(179.143562,0.00013568);(181.101079,0.01185806);(181.929606,0.00016538);(181.939091,0.00023792);(182.109207,0.00388074);(183.080399,0.00074869);(183.116806,0.03095333);(184.124866,0.00212112);(185.04715,0.00022477);(185.096113,0.01383882);(185.132482,0.07767924);(186.135862,0.00977459);(187.111861,0.01117305);(187.148019,0.02905405);(188.151501,0.00249338);(188.946313,0.00011547);(189.127502,0.01516387);(189.154095,0.0003304);(189.163613,0.00265625);(190.135285,0.00055262);(190.698154,0.00011045);(191.143098,0.02876333);(192.14618,0.00181092);(193.101207,0.00423796);(194.109062,0.00302261);(194.603262,0.00033946);(195.116858,0.02642892);(196.124305,0.00938137);(196.978801,0.00006533);(197.096395,0.0012932);(197.132471,0.0356637);(198.135963,0.00270542);(199.11177,0.01640375);(199.14804,0.02446081);(200.118952,0.00028343);(200.151709,0.00143404);(200.664819,0.0001005);(201.127413,0.01109391);(201.163751,0.0022984);(203.143082,0.27096748);(204.146344,0.03388343);(205.158889,0.00825874);(206.108711,0.00007429);(207.116997,0.01271463);(208.123861,0.00258261);(209.09609,0.00012067);(209.132408,0.03542958);(209.414574,0.00004203);(210.138451,0.00488826);(211.111993,0.00644032);(211.148129,0.01981831);(212.154301,0.00121484);(213.040478,0.01215311);(213.048244,0.00928799);(213.127263,0.01535326);(213.163851,0.00342714);(214.131727,0.00024973);(215.143047,0.06790695);(216.146786,0.00942449);(217.158697,0.01432058);(218.162651,0.00073232);(218.457481,0.00034566);(219.116977,0.00132809);(220.1246,0.00079416);(221.132567,0.01622937);(222.139466,0.00248715);(223.111644,0.00231691);(223.148189,0.01581774);(224.130544,0.00024035);(224.153803,0.00091002);(224.921856,0.00005968);(225.127251,0.00929973);(225.163617,0.0076282);(226.169404,0.00044443);(227.143019,0.0120667);(227.178957,0.00049604);(228.149663,0.00085365);(228.894364,0.00010605);(229.158763,0.00966844);(232.124823,0.00076601);(233.132198,0.00476498);(234.13842,0.0007349);(235.148111,0.00924212);(236.153296,0.00045207);(237.127029,0.00246434);(237.16371,0.0083062);(238.169439,0.00050997);(239.143038,0.00350795);(239.178973,0.00211891);(240.150139,0.00070166);(241.158652,0.00427315);(242.163153,0.00041407);(243.173417,0.0000737);(245.131656,0.00051413);(246.139306,0.0005604);(247.147926,0.0068787);(248.153425,0.00025353);(249.16362,0.00595036);(251.142961,0.00161745);(251.179366,0.00446808);(253.158474,0.00512551);(253.194435,0.00047021);(253.849603,0.00022474);(255.174409,0.00749441);(256.177587,0.00047427);(257.189969,0.00310892);(259.147539,0.00203941);(261.163863,0.00781084);(262.169836,0.00029661);(263.179172,0.00306838);(265.158965,0.00062918);(265.194864,0.00309546);(267.174782,0.00319888);(269.189839,0.01165801);(270.193519,0.00049685);(271.206109,0.0001135);(273.16348,0.00287997);(274.168513,0.0003912);(275.179236,0.0029788);(276.183296,0.00025351);(277.158106,0.00108939);(277.194887,0.00191915);(279.174124,0.0022124);(279.208799,0.00045773);(280.624843,0.00032472);(281.189721,0.00358788);(282.194825,0.00047849);(283.205234,0.00305522);(285.164303,0.00041531);(287.178591,0.00099298);(289.159353,0.00034772);(289.195165,0.00144172);(290.199606,0.00039238);(291.173592,0.00057232);(292.179468,0.0001847);(293.189831,0.0048968);(295.205456,0.00462011);(298.717626,0.00015148);(301.195934,0.00018344);(303.174071,0.00014728);(304.107999,0.00281498);(305.190881,0.00106174);(307.205595,0.00246869);(307.439505,0.00017209);(317.189207,0.00040079);(319.204643,0.00045107);(335.236344,0.00094067);(347.237186,0.00190249);(349.250925,0.0007738);(359.236812,0.00049931);(361.251689,0.00079746);(413.284235,0.00036382);(440.341214,0.00024959);(455.460502,0.00031856);(498.968311,0.00042866);(505.371084,0.00034183);(509.847982,0.00043606);(535.204033,0.00026971);(552.44675,0.00025208);(556.389248,0.00045641);(565.292101,0.00006211);(565.402895,0.00232099);(566.622687,0.0002428);(567.350559,0.00396529);(568.255504,0.00035583)
LC-MS/MS	LC-ESI-QFT	Positive	high	View Spectrum	(50.263418,0.0007063);(50.799588,0.00062547);(51.367695,0.00038893);(51.440667,0.00077716);(51.667033,0.00084499);(51.902367,0.00071762);(52.068181,0.00041756);(52.222461,0.00030449);(52.438713,0.00030032);(52.801921,0.00015371);(53.713111,0.00043448);(55.018591,0.00404269);(55.054974,0.01341899);(56.245709,0.00016697);(56.365568,0.00072075);(57.034151,0.00080315);(57.070632,0.00463669);(58.610333,0.00078881);(59.452108,0.00046437);(60.486472,0.00097837);(63.140583,0.00071423);(63.821128,0.00067237);(64.559963,0.00013694);(65.49726,0.00022184);(66.738064,0.00015047);(66.997371,0.00075684);(67.054918,0.01976036);(67.871469,0.00083302);(68.007374,0.00022082);(68.31461,0.00080359);(68.586345,0.00025961);(69.03421,0.00089944);(69.06859,0.00128962);(69.070569,0.11166467);(69.279081,0.0007);(69.488249,0.00093135);(69.581023,0.00021898);(70.073834,0.00170663);(71.802378,0.00022512);(73.165465,0.00023588);(73.648647,0.00030838);(76.511146,0.00065306);(77.983331,0.00024652);(78.416776,0.00014573);(79.054889,0.02642106);(81.070471,0.04212597);(81.229462,0.00109925);(82.073723,0.00087029);(82.814326,0.00009233);(83.049673,0.01634571);(83.086034,0.00144179);(85.234342,0.00068987);(86.394015,0.00043545);(88.21019,0.00033246);(88.214985,0.0000794);(89.281196,0.00079495);(90.544891,0.00009058);(91.044676,0.00019813);(91.05471,0.02701393);(91.394789,0.00023876);(92.594135,0.00077764);(93.070359,0.05191315);(94.134845,0.00029727);(95.049556,0.01084687);(95.085944,0.05755627);(96.084455,0.00054856);(96.089388,0.00196591);(97.065208,0.02593389);(98.146669,0.00010077);(100.100102,0.00010072);(100.113979,0.0007775);(100.17424,0.00016015);(103.054691,0.00125819);(104.669461,0.00008635);(104.953688,0.00087206);(104.969194,0.0002364);(105.070232,0.09791518);(106.073526,0.00558782);(106.855346,0.00090627);(107.085835,0.04633198);(109.064981,0.0029134);(109.10153,0.02781404);(111.080704,0.00447757);(113.096307,0.0051889);(116.972924,0.00009265);(117.070107,0.0149692);(118.170156,0.00084849);(119.049371,0.01459242);(119.085748,0.12319342);(120.089095,0.01007637);(121.065077,0.01731559);(121.10137,0.05567293);(122.104865,0.00136186);(123.080603,0.02986091);(123.105449,0.00084779);(123.116829,0.0013561);(123.184081,0.00033411);(123.187971,0.00078229);(124.563891,0.00096411);(125.947171,0.00035527);(126.028287,0.0007403);(128.062272,0.00114175);(129.069979,0.00873803);(130.077484,0.00279064);(131.042345,0.00027387);(131.085585,0.03683705);(131.534148,0.00024795);(133.0648,1.0);(133.101148,0.048088);(134.068176,0.07877778);(134.445999,0.00024947);(135.080447,0.00990481);(135.116789,0.01395601);(137.096039,0.04233209);(137.689433,0.0005677);(138.099239,0.0005676);(139.111665,0.04650592);(140.099221,0.00085907);(141.069971,0.0010947);(141.079852,0.00016168);(142.077688,0.01546445);(142.24378,0.000501);(142.533939,0.00088823);(143.08559,0.04054497);(144.088245,0.00108393);(144.093474,0.00967503);(145.064792,0.012972);(145.101188,0.06855643);(146.104329,0.00213842);(147.080422,0.03740518);(147.116764,0.04590686);(147.628629,0.0001485);(148.083407,0.00089271);(148.12015,0.00178126);(149.096102,0.00664044);(149.132666,0.00025425);(150.037714,0.00084635);(150.775958,0.00028819);(151.111688,0.0004354);(152.862498,0.00087545);(154.872541,0.00027497);(155.085572,0.01386421);(156.093362,0.01592471);(157.101145,0.07577773);(158.109339,0.00017191);(159.08062,0.00626821);(159.116921,0.03478744);(159.465798,0.00009381);(161.096003,0.01778399);(161.132346,0.00815731);(162.651683,0.00013852);(163.111683,0.01193357);(163.148142,0.00215081);(163.741613,0.00080382);(167.08526,0.00337057);(168.093077,0.00039787);(169.10112,0.02843369);(170.109134,0.02461781);(171.08037,0.00210605);(171.116892,0.03606936);(171.34776,0.00077675);(172.125085,0.00138254);(172.1809,0.00018094);(173.096134,0.01808204);(173.132585,0.02179932);(173.314296,0.00013658);(175.111798,0.01125826);(175.148111,0.00303449);(176.532493,0.00078633);(179.085693,0.00365444);(180.093999,0.00080693);(180.580284,0.00008428);(181.101231,0.01415971);(182.082642,0.00078588);(182.109366,0.00327811);(183.116847,0.02639426);(183.633361,0.00073536);(184.124562,0.0029578);(185.096101,0.01290355);(185.132424,0.04002748);(186.135533,0.00299391);(187.111718,0.00673042);(187.148103,0.02055381);(189.127328,0.00339959);(191.143003,0.00465502);(193.101508,0.00603746);(193.273719,0.00093274);(193.972405,0.00009719);(194.108941,0.00542677);(195.116891,0.02709567);(196.12445,0.00918784);(197.132404,0.02568732);(198.488075,0.0004795);(199.111556,0.01054825);(199.148034,0.0087309);(200.117009,0.00078841);(201.127374,0.0047606);(201.490569,0.00058294);(203.143132,0.04769915);(204.146237,0.00087235);(206.108792,0.00009984);(207.116814,0.01157609);(208.123845,0.00143014);(209.132287,0.02251141);(210.137248,0.00108354);(211.111929,0.00269532);(211.14808,0.00848955);(213.043647,0.03609249);(213.127315,0.00764986);(215.142945,0.02999308);(216.146194,0.00063283);(217.158264,0.00042832);(219.116392,0.00259262);(219.894914,0.00083389);(220.124596,0.00149448);(221.132507,0.01134539);(223.148173,0.00686125);(225.127361,0.00291817);(227.14313,0.00366079);(229.959997,0.0008317);(232.124507,0.00235851);(233.132721,0.00255198);(235.147569,0.00253501);(237.126859,0.00016891);(237.163198,0.00012378);(239.087344,0.00098069);(239.142678,0.00103268);(245.13216,0.00025109);(246.139209,0.00059202);(247.147853,0.00110309);(249.163854,0.00239055);(251.141311,0.00102152);(254.672293,0.00022882);(257.132123,0.00010158);(258.369406,0.00009584);(259.293092,0.00047441);(260.154194,0.00051964);(260.933468,0.0002333);(261.16382,0.00205071);(267.172469,0.00056897);(268.883533,0.00013548);(269.258757,0.00051204);(269.760468,0.00010459);(272.41231,0.00009582);(284.623954,0.00026448);(293.191484,0.00107808);(304.102559,0.00272818);(304.178494,0.00086402);(304.370431,0.00035565);(323.699924,0.00021659);(348.262894,0.00016036);(378.585111,0.00024767);(379.887661,0.00011142);(395.88195,0.0005584);(406.234011,0.00071281);(411.185818,0.00055463);(443.369321,0.00015041);(457.600345,0.00057577);(473.753658,0.00084624);(495.000399,0.00077831);(509.372603,0.00008928);(510.372275,0.00009616);(523.200223,0.00104251);(526.806983,0.00017937);(530.282875,0.0001564);(531.118451,0.00052712);(534.373543,0.00033994);(541.21559,0.00094331);(567.351482,0.00031201)
LC-MS/MS	LC-ESI-QFT	Positive	high	View Spectrum	(50.327539,0.00040694);(50.753064,0.00015702);(51.517219,0.00147475);(52.22954,0.00063949);(52.552239,0.00121358);(52.851597,0.00129003);(53.039351,0.01380437);(53.473377,0.00014785);(53.779118,0.00021649);(54.901317,0.00137679);(54.948296,0.00052955);(55.018595,0.02680279);(55.054985,0.05246676);(56.523594,0.00110347);(57.070639,0.00028689);(57.198021,0.00044033);(57.446057,0.00063598);(57.558453,0.00153565);(58.2678,0.00122668);(58.716483,0.00079274);(58.770078,0.00076666);(59.372993,0.00018281);(59.547717,0.00148805);(61.757326,0.00055039);(61.948254,0.00065111);(62.291136,0.00017181);(63.0714,0.00022615);(63.978459,0.00038986);(64.542705,0.00046985);(65.039281,0.0051777);(65.682356,0.00133708);(67.054913,0.07673527);(67.441271,0.00158459);(68.148968,0.00150305);(68.834163,0.00124605);(69.034064,0.00335585);(69.070555,0.1487634);(70.665189,0.00053396);(70.711243,0.00040968);(71.049825,0.00088551);(71.648793,0.00155558);(71.926113,0.00024509);(72.483733,0.00021683);(73.123263,0.00067578);(73.134208,0.00057891);(73.654641,0.00135209);(73.892231,0.00040568);(76.621614,0.00015445);(77.039263,0.0032761);(77.141299,0.00137557);(79.054818,0.16228773);(80.058109,0.00389655);(80.489204,0.00054186);(81.070415,0.07896242);(82.540885,0.0003909);(83.04971,0.03300634);(83.086049,0.00037473);(83.329256,0.00154937);(84.382653,0.0007138);(84.570939,0.00026986);(84.890042,0.00042579);(85.387978,0.00079115);(85.834035,0.00038229);(90.652695,0.00140445);(91.054715,0.19244774);(91.057592,0.00456358);(92.058121,0.00216705);(93.07033,0.13283767);(93.579296,0.001239);(94.073634,0.00175965);(95.049565,0.07467574);(95.08596,0.07603231);(96.053138,0.00173762);(97.065099,0.01774849);(98.2185,0.00152217);(99.330033,0.00014955);(101.184152,0.00026902);(101.643512,0.00025041);(102.137273,0.00136979);(102.223696,0.00060317);(102.233172,0.00015546);(103.0546,0.05700043);(104.062149,0.00247915);(105.045097,0.01857758);(105.070239,0.69399333);(106.073611,0.05240866);(106.07737,0.00180834);(106.909886,0.00156303);(107.049516,0.00610466);(107.085854,0.07975651);(108.089369,0.00203335);(109.065069,0.01549864);(109.10149,0.04457512);(109.492968,0.00026661);(111.080668,0.00475219);(111.105093,0.0003735);(111.958858,0.00087906);(113.096371,0.00024321);(113.572568,0.00036158);(113.774321,0.00153587);(115.054486,0.01713356);(116.062306,0.00765555);(117.070147,0.08221512);(117.074281,0.00061388);(118.073463,0.00213068);(118.077798,0.00047522);(119.049213,0.0160589);(119.081365,0.00297454);(119.085748,0.26544657);(120.089074,0.01461089);(120.32411,0.00087264);(121.064921,0.01744035);(121.101339,0.09090413);(122.072783,0.01761902);(122.104665,0.0030363);(122.288155,0.00046678);(123.080598,0.15046444);(123.344029,0.00026756);(123.638954,0.00092092);(124.083927,0.00597562);(125.415465,0.00040987);(128.062087,0.05641148);(128.87178,0.00131334);(129.070014,0.06328659);(129.267775,0.0005605);(130.077725,0.02696585);(130.488511,0.0005858);(131.085573,0.07749241);(132.088553,0.00175595);(132.093785,0.00195701);(133.064798,1.0);(133.075961,0.07007715);(133.101046,0.06205343);(133.246866,0.00170661);(134.068069,0.08362811);(134.104389,0.00155072);(135.080484,0.00889099);(135.116749,0.00518046);(136.083892,0.00097321);(137.096114,0.04510519);(139.111905,0.01366201);(140.255186,0.00089831);(140.27877,0.00015359);(141.069777,0.03351259);(142.07772,0.09327321);(143.085656,0.0973014);(144.087971,0.00192777);(144.093451,0.02496621);(144.454361,0.00146896);(145.06479,0.01552542);(145.101133,0.0899847);(146.072682,0.00089651);(146.104539,0.00175162);(146.510929,0.00022355);(147.080447,0.02985554);(147.116762,0.04135354);(148.120162,0.00155576);(148.127685,0.00134983);(148.289351,0.0005769);(153.069701,0.01200928);(154.077708,0.00823165);(155.085485,0.0643568);(156.093558,0.0588459);(157.064537,0.00264978);(157.1013,0.08816144);(158.072885,0.00217761);(158.104101,0.00049894);(158.109528,0.00788189);(158.751659,0.00145365);(159.08046,0.00941362);(159.116774,0.0299139);(161.096068,0.01370699);(161.132164,0.00163357);(163.111631,0.00465161);(165.069859,0.02461399);(165.588084,0.00146561);(166.077774,0.00676465);(167.085628,0.0335158);(168.09341,0.01440246);(169.101174,0.0421174);(169.109195,0.00039001);(170.10915,0.04931695);(171.080829,0.00511543);(171.116825,0.0222695);(172.088301,0.00061286);(172.124733,0.00692602);(173.096294,0.012678);(173.132607,0.00362206);(175.11173,0.0059014);(175.866268,0.00153835);(179.085432,0.04410631);(180.093446,0.00854518);(180.33536,0.00063009);(181.101193,0.0399027);(182.109084,0.01429463);(183.080341,0.00093954);(183.116939,0.01711879);(184.124406,0.00183159);(185.095991,0.0104951);(185.132366,0.0038124);(185.545737,0.00017791);(187.1121,0.00301813);(187.147957,0.00463915);(188.021722,0.00065039);(189.760166,0.00025164);(191.085294,0.00361887);(192.093536,0.00823618);(193.10126,0.03245517);(194.10935,0.0134716);(195.116632,0.02759266);(197.132832,0.00824405);(200.049814,0.00148234);(206.109175,0.00890897);(207.116672,0.01495638);(209.096407,0.00063821);(209.132506,0.00345719);(215.143519,0.00274371);(218.108974,0.00252538);(219.116492,0.00421884);(220.124325,0.00161847);(220.430948,0.00646601);(220.439202,0.00740135);(221.132579,0.00308288);(223.148483,0.00142625);(229.100984,0.00048217);(231.116771,0.00326328);(233.132462,0.00293308);(239.285834,0.00016627);(244.767534,0.00015272);(244.819322,0.00066823);(247.148153,0.00411249);(253.628549,0.00028853);(253.984905,0.00016504);(254.069213,0.00065263);(287.678466,0.00129551);(302.633621,0.00016777);(302.653564,0.00016701);(310.349431,0.00173661);(311.480014,0.00061407);(313.196643,0.00124998);(314.061278,0.00049112);(317.936801,0.00015549);(320.509442,0.00157995);(326.708972,0.00017335);(344.645458,0.00015689);(347.49378,0.00065534);(348.281306,0.00150078);(352.46747,0.00131942);(356.642466,0.00017328);(358.582424,0.00022859);(360.052517,0.00046273);(366.870552,0.00109285);(367.438616,0.00157461);(382.270464,0.00026664);(385.899046,0.00092347);(386.575085,0.00125256);(390.018804,0.00082873);(399.62043,0.0013484);(443.96483,0.00016781);(490.804341,0.00040399);(495.972773,0.0001846);(513.034823,0.00083972);(533.227371,0.00166572);(538.960788,0.00018103);(543.595744,0.00083299);(560.264605,0.00168061)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(137.09664,1.250733428);(149.09664,5.757983838);(151.1122901,2.969157438);(153.1279402,1.625836613);(189.1279402,1.971676894);(191.1435902,1.673987528);(203.1435902,1.426087416);(215.1435902,1.885168668);(217.1592403,1.696587739);(255.1748904,1.971676894);(257.1905404,1.673987528);(269.1905404,1.426087416);(295.2061905,1.432386482);(307.2061905,1.544782188);(309.2218405,1.330727416);(345.2218405,1.407547772);(347.2374906,2.916490243);(349.2531407,1.387276152);(361.2531407,1.432386482);(373.2531407,1.544782188);(375.2687907,1.330727416);(411.2687907,3.268337991);(413.2844408,5.148604442);(415.3000909,2.969157438);(417.3157409,1.625836613);(427.3000909,1.365035481);(441.3157409,1.794638164);(509.3783412,1.252863734);(539.3889059,1.88064827);(547.3939913,6.661080215);(565.4045559,34.37771991)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(71.08607535,1.779229205);(149.09664,7.18566762);(151.1122901,3.359859836);(187.1122901,3.43562252);(189.1279402,1.735480645);(203.1435902,3.276627977);(213.1279402,3.837504393);(215.1435902,2.728008412);(253.1592403,3.43562252);(255.1748904,1.735480645);(261.1643257,2.550024892);(265.1592403,1.735574474);(269.1905404,3.276627977);(279.1748904,1.927309209);(295.2061905,3.108787434);(307.2061905,2.346590815);(345.2218405,4.935434619);(347.2374906,3.710097801);(349.2531407,2.695528901);(361.2531407,3.108787434);(373.2531407,2.346590815);(411.2687907,8.155345889);(413.2844408,6.903631818);(415.3000909,3.359859836);(427.3000909,2.205441593);(435.2687907,1.808431391);(467.331391,1.961856884);(505.3470411,2.225942056);(509.3783412,2.758074103);(547.3939913,2.892618142);(565.4045559,3.478340148)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(67.05477522,2.454117951);(69.07042529,2.452743281);(137.09664,2.439840909);(151.1122901,4.2571246);(171.1173755,3.065656083);(187.1122901,2.518007806);(197.1330255,2.385878792);(203.1435902,3.642509094);(213.1279402,2.341299122);(217.1592403,2.37266704);(237.1643257,3.065656083);(253.1592403,2.518007806);(261.1643257,4.585780186);(269.1905404,3.642509094);(295.2061905,4.025964284);(333.2218405,3.317471963);(335.2374906,3.335293014);(345.2218405,2.354382196);(347.2374906,3.332069745);(361.2531407,4.025964284);(395.2738761,4.923922765);(399.2687907,3.317471963);(401.2844408,3.335293014);(415.3000909,4.2571246);(437.2844408,4.382846617);(439.3000909,2.794294964);(441.3157409,3.48018386);(479.331391,2.697459558);(505.3470411,2.562660225);(507.3626911,2.673347135);(509.3783412,3.442451965)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(137.09664,0.1628989105);(149.09664,0.1345757117);(151.1122901,0.3069591879);(187.1122901,0.1160158903);(189.1279402,0.2844798305);(191.1435902,0.2746023542);(203.1435902,0.1103779921);(215.1435902,0.1204926622);(217.1592403,0.2338338374);(253.1592403,0.1160158903);(255.1748904,0.2844798305);(257.1905404,0.2746023542);(269.1905404,0.1103779921);(281.1905404,0.1578656661);(283.2061905,0.2390276335);(307.2061905,0.1320715943);(309.2218405,0.1175535373);(335.2374906,0.137722896);(347.2374906,0.1474810152);(349.2531407,0.2820002526);(373.2531407,0.1320715943);(375.2687907,0.1175535373);(401.2844408,0.137722896);(413.2844408,0.1346339826);(415.3000909,0.3069591879);(507.3626911,0.1935461917);(509.3783412,0.3503703986);(535.3576057,0.1659218354);(545.3783412,3.098520897);(547.3576057,0.5495987756);(563.3889059,91.06966566)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(55.01838972,0.5247178846);(137.09664,0.4827676817);(149.09664,0.9093226715);(151.1122901,0.9168463794);(189.1279402,0.4748873108);(191.1435902,0.8083285001);(203.1435902,0.5785074851);(215.1435902,0.7765421595);(217.1592403,0.9528485153);(255.1748904,0.4748873108);(257.1905404,0.8083285001);(269.1905404,0.5785074851);(281.1905404,0.5803969323);(283.2061905,0.7248431129);(295.2061905,0.4814900351);(307.2061905,0.4682202877);(347.2374906,0.8464332001);(349.2531407,0.9849760099);(361.2531407,0.4814900351);(373.2531407,0.4682202877);(413.2844408,0.9107568758);(415.3000909,0.9168463794);(439.3000909,0.4865200704);(465.3157409,0.5396585881);(507.3626911,1.049702036);(509.3783412,3.274191199);(535.3576057,0.4895492821);(537.3732558,0.5612675092);(545.3783412,3.036648747);(547.3576057,1.508632244);(563.3889059,73.90366528)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,5.573729729);(137.09664,1.970680733);(147.08099,2.079719887);(149.09664,4.744025079);(151.1122901,2.033725075);(189.1279402,2.118138707);(191.1435902,1.94885304);(201.1279402,1.843113186);(203.1435902,3.376764204);(215.1435902,2.557963758);(255.1748904,2.118138707);(257.1905404,1.94885304);(267.1748904,1.843113186);(269.1905404,3.376764204);(281.1905404,2.243395654);(307.2061905,2.172094772);(335.2374906,2.113315233);(345.2218405,2.001583695);(347.2374906,4.771929044);(349.2531407,2.243315039);(373.2531407,2.172094772);(401.2844408,2.113315233);(411.2687907,2.079719887);(413.2844408,6.390512923);(415.3000909,2.033725075);(507.3263056,2.370546039);(521.3783412,2.442346542);(533.3783412,4.528947239);(545.3783412,3.585615636);(547.3576057,16.70856349);(563.3889059,2.495397188)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(135.11683,35.25);(137.09609,89.97);(137.09609,89.97);(137.09609,89.97);(137.09609,89.97);(137.09609,89.97);(137.09609,89.97);(137.09609,89.97);(153.12739,34.01);(153.12739,34.01);(153.12739,34.01);(153.12739,34.01);(203.14304,24.18);(203.14304,24.18);(203.14304,24.18);(255.17434,45.9);(255.17434,45.9);(267.21073,26.06);(269.18999,32.72);(279.17434,27.39);(279.17434,27.39);(281.18999,39.67);(281.18999,39.67);(283.20564,54.04);(283.20564,54.04);(295.20564,37.42);(297.22129,31.74);(345.22129,21.47);(349.25259,52.43);(399.30463,29.85);(401.28389,24.79);(401.28389,24.79);(401.28389,24.79);(409.28898,47.57);(413.28389,91.94);(413.28389,91.94);(413.28389,91.94);(413.28389,91.94);(417.31519,32.39);(417.31519,32.39);(427.29954,56.68);(427.29954,56.68);(427.29954,56.68);(477.31519,23.37);(481.34649,39.42);(493.34649,24.63);(509.34141,74.2);(521.37779,21.71);(535.39344,51.12);(535.39344,51.12);(537.40909,46.8);(547.39344,57.8);(547.39344,57.8);(547.39344,57.8);(549.37271,31.33);(549.37271,31.33);(565.40401,100.0);(565.40401,100.0);(565.40401,100.0);(565.40401,100.0);(565.40401,100.0);(565.40401,100.0);(565.40401,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(69.06988,14.99);(137.09609,44.27);(137.09609,44.27);(137.09609,44.27);(137.09609,44.27);(137.09609,44.27);(137.09609,44.27);(137.09609,44.27);(147.08044,16.82);(147.08044,16.82);(147.08044,16.82);(149.09609,25.55);(149.09609,25.55);(149.09609,25.55);(149.09609,25.55);(151.11174,17.09);(151.11174,17.09);(151.11174,17.09);(151.11174,17.09);(151.11174,17.09);(151.11174,17.09);(193.15869,14.31);(193.15869,14.31);(253.15869,14.66);(253.15869,14.66);(255.17434,19.71);(255.17434,19.71);(257.18999,18.23);(269.18999,31.18);(279.17434,21.67);(279.17434,21.67);(281.18999,14.73);(281.18999,14.73);(283.20564,34.12);(283.20564,34.12);(347.23694,14.82);(349.25259,100.0);(381.25768,15.45);(401.28389,18.12);(401.28389,18.12);(401.28389,18.12);(409.28898,23.94);(413.28389,30.75);(413.28389,30.75);(413.28389,30.75);(413.28389,30.75);(417.31519,25.92);(417.31519,25.92);(427.29954,39.64);(427.29954,39.64);(427.29954,39.64);(435.26824,32.63);(437.28389,19.51);(467.33084,17.66);(495.32576,22.3);(509.34141,15.03);(523.35706,15.22);(529.38288,18.29);(537.40909,31.03);(547.39344,30.88);(547.39344,30.88);(547.39344,30.88)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(123.08044,14.89);(135.08044,31.17);(135.08044,31.17);(135.08044,31.17);(135.08044,31.17);(137.09609,22.71);(137.09609,22.71);(137.09609,22.71);(137.09609,22.71);(137.09609,22.71);(137.09609,22.71);(137.09609,22.71);(269.18999,47.48);(273.22129,16.01);(285.16378,22.76);(295.20564,15.74);(297.22129,27.62);(343.20564,13.38);(345.22129,34.12);(347.23694,14.8);(349.25259,100.0);(373.25259,22.06);(375.26824,66.55);(375.26824,66.55);(375.26824,66.55);(395.23694,20.97);(397.25259,23.45);(401.28389,84.58);(401.28389,84.58);(401.28389,84.58);(407.27333,25.42);(409.25259,20.76);(411.26824,22.55);(411.26824,22.55);(411.26824,22.55);(413.28389,47.14);(413.28389,47.14);(413.28389,47.14);(413.28389,47.14);(415.29954,50.03);(415.29954,50.03);(417.31519,39.48);(417.31519,39.48);(423.26824,18.45);(427.29954,99.03);(427.29954,99.03);(427.29954,99.03);(435.26824,39.86);(437.28389,17.16);(439.29954,51.79);(441.31519,17.96);(463.29954,14.89)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(347.23804,7.11);(349.25369,2.24);(375.26934,9.94);(377.28499,2.97);(545.37889,6.65);(563.38945,100.0);(563.38945,100.0);(563.38945,100.0);(563.38945,100.0);(563.38945,100.0);(563.38945,100.0);(563.38945,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(133.10227,7.8);(133.10227,7.8);(133.10227,7.8);(135.08154,16.88);(135.08154,16.88);(135.08154,16.88);(137.09719,7.33);(147.08154,6.96);(147.08154,6.96);(149.09719,12.75);(151.11284,9.4);(257.19109,6.48);(269.19109,11.83);(291.21182,9.94);(293.22747,13.32);(307.20674,21.02);(309.22239,22.07);(311.23804,14.46);(347.23804,15.8);(373.25369,35.33);(375.26934,19.3);(377.28499,7.54);(397.29007,7.26);(413.28499,30.27);(415.30064,10.8);(465.31629,11.11);(467.33194,7.48);(507.36324,7.31);(509.37889,32.42);(509.37889,32.42);(535.39454,11.11);(545.3425,7.74);(545.37889,13.11);(547.35815,35.39);(547.35815,35.39);(547.35815,35.39);(547.35815,35.39);(561.3738,14.21);(563.38945,100.0);(563.38945,100.0);(563.38945,100.0);(563.38945,100.0);(563.38945,100.0);(563.38945,100.0);(563.38945,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(97.06589,16.48);(133.10227,22.91);(133.10227,22.91);(133.10227,22.91);(147.08154,20.5);(147.08154,20.5);(163.11284,17.05);(197.13357,67.23);(199.11284,20.98);(203.14414,21.89);(225.16487,21.91);(229.15979,17.82);(253.15979,33.25);(279.17544,16.26);(283.20674,44.21);(333.22239,99.0);(333.22239,99.0);(335.23804,89.54);(345.22239,48.73);(347.23804,37.93);(359.23804,24.03);(359.23804,24.03);(369.22239,27.59);(371.23804,37.62);(373.25369,100.0);(395.23804,33.76);(395.23804,33.76);(397.25369,40.62);(397.25369,40.62);(397.25369,40.62);(399.26934,60.19);(399.26934,60.19);(399.26934,60.19);(481.34759,14.52);(507.36324,27.46);(509.37889,21.15);(509.37889,21.15);(521.3425,23.8);(523.35815,15.9);(547.35815,84.99);(547.35815,84.99);(547.35815,84.99);(547.35815,84.99);(563.38945,17.0);(563.38945,17.0);(563.38945,17.0);(563.38945,17.0);(563.38945,17.0);(563.38945,17.0);(563.38945,17.0)

Food Sources

	Name	Group
	Common mushroom	Mushrooms	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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Showing entry for Canthaxanthin