Liquiritigenin
precursor
Showing entry for Liquiritigenin
Identification
- PhytoHub ID
- PHUB000386
- Name
- Liquiritigenin
- Systematic Name
- Not Available
- Synonyms
- 7,4'-Dihydroxyflavanone
- CAS Number
- Not Available
- Average Mass
- 256.257
- Monoisotopic Mass
- 256.073558866
- Chemical Formula
- C15H12O4
- IUPAC Name
- 7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
- InChI Key
- FURUXTVZLHCCNA-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2
- SMILES
OC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(O)C=C2
- Structure
Structure for Liquiritigenin
Calculated Properties
- Solubility (ALOGPS)
- 1.33e-01 g/l
- LogS (ALOGPS)
- -3.28
- LogP (ALOGPS)
- 2.79
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 1
- Polar Surface Area
- 66.76
- Refractivity
- 69.30890000000001
- Polarizability
- 26.417120265549578
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.939949525645975
- pKa (strongest acidic)
- 7.788865319898535
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 1889
- Chemistry Dashboard
- DTXSID90274339
- PeakForestCompound
- 000338
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavanones
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Flavans
- Direct Parent Name
- Flavanones
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "4'-hydroxyflavonoids", "7-hydroxyflavonoids", "Alkyl aryl ethers", "Aryl alkyl ketones", "Benzene and substituted derivatives", "Chromones", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds"]
- External Descriptor Annotations
- ["a flavanone"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "4'-hydroxyflavonoid", "7-hydroxyflavonoid", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "Aryl alkyl ketone", "Aryl ketone", "Benzenoid", "Benzopyran", "Chromane", "Chromone", "Ether", "Flavanone", "Hydrocarbon derivative", "Hydroxyflavonoid", "Ketone", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| GC-MS | GC-EI-TOF | positive | Not Available | View Spectrum | (85.0,7.407407);(86.0,2.902903);(87.0,2.802803);(88.0,5.405405);(89.0,75.275275);(90.0,11.611612);(91.0,42.742743);(92.0,6.406406);(93.0,6.206206);(94.0,3.103103);(95.0,12.912913);(96.0,3.403403);(97.0,3.603604);(98.0,2.202202);(99.0,10.510511);(100.0,2.002002);(101.0,6.206206);(102.0,10.510511);(103.0,18.818819);(104.0,6.506507);(105.0,12.612613);(106.0,4.104104);(107.0,5.905906);(108.0,4.004004);(109.0,7.707708);(110.0,2.102102);(111.0,3.203203);(112.0,1.101101);(113.0,1.401401);(114.0,1.401401);(115.0,24.924925);(116.0,6.706707);(117.0,13.513514);(118.0,5.205205);(119.0,13.613614);(120.0,11.511512);(121.0,12.312312);(122.0,3.803804);(123.0,5.805806);(124.0,1.601602);(125.0,2.402402);(126.0,1.801802);(127.0,2.102102);(128.0,3.503504);(129.0,2.302302);(130.0,2.502503);(131.0,6.206206);(132.0,4.604605);(133.0,12.012012);(134.0,3.603604);(135.0,31.831832);(136.0,6.406406);(137.0,9.90991);(138.0,1.901902);(139.0,2.902903);(140.0,1.901902);(141.0,1.901902);(142.0,2.002002);(143.0,2.702703);(144.0,1.901902);(145.0,5.705706);(146.0,3.903904);(147.0,14.114114);(148.0,5.005005);(149.0,27.027027);(150.0,7.007007);(151.0,40.14014);(152.0,7.707708);(153.0,4.004004);(154.0,1.601602);(155.0,1.201201);(156.0,1.201201);(157.0,1.201201);(158.0,0.800801);(159.0,2.802803);(160.0,3.503504);(161.0,26.026026);(162.0,8.208208);(163.0,30.03003);(164.0,7.007007);(165.0,8.308308);(166.0,3.203203);(167.0,3.003003);(168.0,1.401401);(169.0,1.201201);(170.0,2.002002);(171.0,1.001001);(172.0,3.103103);(173.0,1.901902);(174.0,3.003003);(175.0,22.422422);(176.0,9.50951);(177.0,56.156156);(178.0,12.512513);(179.0,91.691692);(180.0,16.416416);(181.0,5.605606);(182.0,1.501502);(183.0,1.201201);(184.0,2.802803);(185.0,1.901902);(186.0,4.804805);(187.0,2.102102);(188.0,2.302302);(189.0,2.802803);(190.0,19.81982);(191.0,35.035035);(192.0,47.047047);(193.0,17.917918);(194.0,4.904905);(195.0,2.002002);(196.0,1.501502);(197.0,1.001001);(198.0,0.700701);(199.0,1.101101);(200.0,2.902903);(201.0,1.301301);(202.0,10.31031);(203.0,4.304304);(204.0,3.203203);(205.0,2.302302);(206.0,3.103103);(207.0,29.029029);(208.0,14.514515);(209.0,62.562563);(210.0,11.111111);(211.0,4.004004);(212.0,1.201201);(213.0,0.600601);(214.0,0.800801);(215.0,1.201201);(216.0,3.103103);(217.0,2.202202);(218.0,6.406406);(219.0,2.502503);(220.0,2.002002);(221.0,1.601602);(222.0,4.904905);(223.0,2.902903);(224.0,2.202202);(225.0,1.101101);(226.0,0.700701);(227.0,0.3003);(228.0,0.4004);(229.0,0.500501);(230.0,0.800801);(231.0,0.800801);(232.0,7.307307);(233.0,4.204204);(234.0,3.703704);(235.0,1.901902);(236.0,4.004004);(237.0,2.502503);(238.0,1.301301);(239.0,1.601602);(240.0,1.601602);(241.0,0.900901);(242.0,1.001001);(243.0,0.500501);(244.0,0.3003);(245.0,0.2002);(246.0,0.600601);(247.0,0.500501);(248.0,2.702703);(249.0,1.701702);(250.0,1.801802);(251.0,1.301301);(252.0,2.502503);(253.0,2.202202);(254.0,1.601602);(255.0,1.801802);(256.0,1.101101);(257.0,0.4004);(258.0,0.3003);(259.0,0.3003);(260.0,0.500501);(261.0,0.700701);(262.0,1.201201);(263.0,2.802803);(264.0,10.21021);(265.0,3.103103);(266.0,2.702703);(267.0,1.601602);(268.0,2.002002);(269.0,1.601602);(270.0,0.900901);(271.0,0.700701);(272.0,0.4004);(273.0,0.3003);(274.0,0.4004);(275.0,0.600601);(276.0,2.402402);(277.0,1.201201);(278.0,2.102102);(279.0,1.601602);(280.0,4.504505);(281.0,2.102102);(282.0,2.402402);(283.0,1.201201);(284.0,1.001001);(285.0,0.500501);(286.0,0.3003);(287.0,0.4004);(288.0,0.3003);(289.0,0.3003);(290.0,0.4004);(291.0,0.500501);(292.0,2.602603);(293.0,3.703704);(294.0,5.805806);(295.0,2.602603);(296.0,5.205205);(297.0,2.502503);(298.0,1.001001);(299.0,0.700701);(300.0,0.3003);(301.0,0.1001);(302.0,0.3003);(303.0,0.2002);(304.0,0.3003);(305.0,0.3003);(306.0,0.900901);(307.0,1.201201);(308.0,14.714715);(309.0,4.704705);(310.0,7.807808);(311.0,2.502503);(312.0,0.900901);(313.0,0.600601);(314.0,0.3003);(315.0,0.4004);(316.0,0.2002);(317.0,0.2002);(318.0,0.2002);(319.0,0.1001);(320.0,0.3003);(321.0,0.4004);(322.0,1.101101);(323.0,2.602603);(324.0,4.504505);(325.0,2.102102);(326.0,1.901902);(327.0,0.900901);(328.0,0.800801);(329.0,0.600601);(330.0,0.3003);(331.0,0.1001);(332.0,0.1001);(333.0,0.3003);(334.0,0.3003);(336.0,0.1001);(337.0,0.2002);(338.0,0.500501);(339.0,0.4004);(340.0,1.001001);(341.0,0.800801);(342.0,0.800801);(343.0,3.503504);(344.0,1.801802);(345.0,0.900901);(346.0,0.600601);(347.0,0.1001);(348.0,0.4004);(349.0,0.2002);(350.0,0.500501);(351.0,0.4004);(352.0,0.900901);(353.0,1.001001);(354.0,2.702703);(355.0,1.301301);(356.0,1.601602);(357.0,0.800801);(358.0,0.3003);(359.0,0.3003);(360.0,0.3003);(361.0,0.2002);(362.0,0.2002);(363.0,0.3003);(364.0,0.700701);(365.0,0.500501);(366.0,1.701702);(367.0,1.201201);(368.0,2.302302);(369.0,1.501502);(370.0,2.702703);(371.0,4.804805);(372.0,2.302302);(373.0,0.800801);(374.0,0.4004);(375.0,0.4004);(376.0,0.1001);(377.0,0.1001);(378.0,0.3003);(379.0,0.700701);(380.0,2.102102);(381.0,2.402402);(382.0,8.508509);(383.0,7.007007);(384.0,2.902903);(385.0,1.201201);(386.0,0.4004);(387.0,0.1001);(388.0,0.2002);(389.0,0.3003);(390.0,0.2002);(391.0,0.3003);(392.0,0.500501);(393.0,0.500501);(394.0,1.001001);(395.0,4.804805);(396.0,44.844845);(397.0,46.946947);(398.0,100.0);(399.0,44.744745);(400.0,15.915916);(401.0,4.204204);(402.0,1.201201);(403.0,0.4004);(404.0,0.1001);(405.0,0.3003);(406.0,0.1001);(407.0,0.2002);(408.0,0.3003);(409.0,0.3003);(410.0,0.1001);(411.0,0.3003);(412.0,0.4004);(413.0,1.201201);(414.0,4.904905);(415.0,2.402402);(416.0,1.101101);(417.0,0.3003);(418.0,0.4004);(419.0,0.2002);(420.0,0.3003);(421.0,0.2002);(422.0,0.1001);(423.0,0.1001);(425.0,0.2002);(426.0,0.2002);(427.0,3.403403);(428.0,28.828829);(429.0,51.451451);(430.0,23.623624);(431.0,7.807808);(432.0,2.202202);(433.0,0.500501);(434.0,0.1001);(436.0,0.1001);(438.0,0.2002);(440.0,0.1001);(441.0,0.2002);(442.0,0.3003);(444.0,0.1001);(445.0,0.1001);(447.0,0.1001);(449.0,0.1001);(451.0,0.2002);(457.0,0.3003);(458.0,0.2002);(459.0,0.2002);(461.0,0.1001);(462.0,0.3003);(471.0,0.1001);(473.0,0.2002);(474.0,0.1001);(475.0,0.2002);(476.0,0.2002);(477.0,0.2002);(479.0,0.1001);(480.0,0.1001);(481.0,0.1001);(482.0,0.2002);(485.0,0.1001);(488.0,0.1001);(489.0,0.1001);(490.0,0.2002);(491.0,0.1001);(493.0,0.1001);(494.0,0.1001);(496.0,0.1001);(497.0,0.1001);(500.0,0.1001) | |
| GC-MS | GC-EI-TOF | positive | Not Available | View Spectrum | (85.0,6.006006);(86.0,3.703704);(87.0,1.401401);(88.0,4.504505);(89.0,72.472472);(90.0,12.712713);(91.0,42.742743);(92.0,5.705706);(93.0,6.506507);(94.0,2.302302);(95.0,11.011011);(96.0,2.102102);(97.0,2.902903);(98.0,1.701702);(99.0,9.309309);(100.0,1.801802);(101.0,6.806807);(102.0,9.209209);(103.0,15.315315);(104.0,7.807808);(105.0,11.511512);(106.0,2.302302);(107.0,5.405405);(108.0,3.503504);(109.0,6.506507);(110.0,2.102102);(111.0,3.403403);(112.0,1.501502);(113.0,0.700701);(114.0,0.600601);(115.0,22.822823);(116.0,6.306306);(117.0,13.313313);(118.0,5.005005);(119.0,14.314314);(120.0,12.712713);(121.0,12.612613);(122.0,3.103103);(123.0,5.405405);(124.0,0.500501);(125.0,0.4004);(126.0,0.900901);(127.0,0.600601);(128.0,3.303303);(129.0,1.901902);(130.0,1.401401);(131.0,4.304304);(132.0,5.205205);(133.0,10.01001);(134.0,4.204204);(135.0,33.133133);(136.0,5.905906);(137.0,7.107107);(138.0,1.501502);(139.0,1.501502);(140.0,1.901902);(141.0,1.701702);(142.0,1.001001);(143.0,1.601602);(144.0,1.901902);(145.0,6.306306);(146.0,3.203203);(147.0,15.515516);(148.0,5.405405);(149.0,25.125125);(150.0,6.706707);(151.0,39.039039);(152.0,9.309309);(153.0,2.702703);(154.0,0.900901);(155.0,1.901902);(157.0,1.701702);(158.0,0.600601);(159.0,2.802803);(160.0,2.802803);(161.0,26.326326);(162.0,8.708709);(163.0,29.62963);(164.0,7.107107);(165.0,6.106106);(166.0,1.601602);(167.0,2.302302);(168.0,0.3003);(169.0,0.800801);(170.0,0.700701);(172.0,2.902903);(173.0,0.900901);(174.0,1.901902);(175.0,21.821822);(176.0,10.510511);(177.0,58.558559);(178.0,12.512513);(179.0,88.388388);(180.0,14.414414);(181.0,5.605606);(182.0,1.301301);(183.0,1.001001);(184.0,0.4004);(185.0,2.302302);(186.0,4.304304);(187.0,1.301301);(188.0,1.101101);(189.0,2.602603);(190.0,19.019019);(191.0,35.935936);(192.0,50.550551);(193.0,20.820821);(194.0,5.705706);(195.0,1.701702);(196.0,1.201201);(197.0,0.1001);(198.0,0.600601);(199.0,0.3003);(200.0,2.102102);(201.0,1.001001);(202.0,6.706707);(203.0,2.702703);(204.0,2.702703);(205.0,1.801802);(206.0,3.103103);(207.0,28.228228);(208.0,28.928929);(209.0,65.865866);(210.0,10.910911);(211.0,4.704705);(212.0,0.3003);(216.0,2.602603);(217.0,0.700701);(218.0,6.806807);(219.0,3.503504);(220.0,2.102102);(221.0,0.900901);(222.0,4.804805);(223.0,1.801802);(224.0,1.801802);(225.0,0.800801);(230.0,0.4004);(231.0,0.4004);(232.0,9.409409);(233.0,4.904905);(234.0,3.903904);(235.0,0.900901);(236.0,3.903904);(237.0,0.900901);(239.0,0.900901);(241.0,0.1001);(242.0,0.3003);(243.0,0.4004);(246.0,0.1001);(247.0,0.4004);(248.0,2.502503);(249.0,1.201201);(250.0,3.603604);(251.0,1.501502);(252.0,3.903904);(253.0,1.501502);(254.0,1.201201);(255.0,0.700701);(256.0,0.3003);(257.0,0.500501);(259.0,0.3003);(260.0,0.1001);(261.0,0.1001);(262.0,1.901902);(263.0,1.701702);(264.0,8.808809);(265.0,3.703704);(266.0,1.301301);(267.0,0.600601);(268.0,0.500501);(269.0,1.501502);(270.0,0.500501);(271.0,0.3003);(272.0,0.600601);(275.0,0.500501);(276.0,1.101101);(277.0,0.600601);(278.0,0.800801);(279.0,1.101101);(280.0,4.304304);(281.0,2.102102);(282.0,1.601602);(283.0,1.201201);(284.0,0.700701);(287.0,0.4004);(288.0,0.3003);(291.0,0.700701);(292.0,2.702703);(293.0,2.602603);(294.0,5.205205);(295.0,0.900901);(296.0,3.203203);(297.0,2.102102);(298.0,0.3003);(299.0,0.1001);(300.0,1.301301);(302.0,0.3003);(305.0,0.500501);(306.0,0.600601);(307.0,1.201201);(308.0,13.013013);(309.0,4.404404);(310.0,5.705706);(311.0,1.101101);(312.0,0.3003);(316.0,1.101101);(320.0,0.500501);(321.0,0.1001);(322.0,0.4004);(323.0,2.602603);(324.0,5.405405);(325.0,2.302302);(326.0,0.4004);(329.0,0.800801);(330.0,1.001001);(331.0,0.1001);(336.0,0.1001);(339.0,0.4004);(340.0,0.800801);(341.0,0.900901);(342.0,0.4004);(343.0,3.303303);(344.0,0.800801);(345.0,0.4004);(346.0,0.600601);(348.0,0.1001);(349.0,0.700701);(350.0,0.600601);(352.0,1.701702);(353.0,0.4004);(354.0,2.602603);(355.0,0.3003);(356.0,1.501502);(357.0,1.801802);(358.0,0.900901);(360.0,0.600601);(361.0,0.1001);(363.0,0.500501);(364.0,0.4004);(365.0,0.900901);(366.0,0.900901);(367.0,0.1001);(368.0,0.3003);(369.0,1.301301);(370.0,1.501502);(371.0,4.304304);(372.0,2.102102);(373.0,1.201201);(376.0,0.600601);(379.0,0.4004);(380.0,0.900901);(381.0,0.700701);(382.0,12.312312);(383.0,7.907908);(384.0,3.803804);(385.0,1.301301);(386.0,0.800801);(388.0,0.1001);(391.0,1.201201);(392.0,0.4004);(393.0,0.700701);(395.0,5.205205);(396.0,43.843844);(397.0,47.647648);(398.0,100.0);(399.0,44.044044);(400.0,15.015015);(401.0,5.505506);(402.0,0.800801);(403.0,1.501502);(405.0,1.101101);(407.0,0.1001);(408.0,0.3003);(409.0,0.4004);(411.0,0.3003);(413.0,0.3003);(414.0,0.1001);(416.0,1.001001);(420.0,0.800801);(425.0,0.1001);(426.0,0.1001);(427.0,2.902903);(428.0,26.126126);(429.0,47.447447);(430.0,21.921922);(431.0,9.209209);(432.0,0.700701);(439.0,0.500501);(441.0,0.1001);(443.0,0.1001);(445.0,0.1001);(449.0,0.1001);(453.0,0.4004);(457.0,0.1001);(462.0,0.700701);(465.0,0.500501);(467.0,0.1001);(474.0,0.900901);(475.0,0.3003);(476.0,0.4004);(478.0,0.1001);(481.0,0.1001);(482.0,0.3003);(485.0,0.1001);(489.0,0.3003);(490.0,0.4004);(493.0,0.1001);(496.0,0.4004);(499.0,0.1001) | |
| GC-MS | GC-EI-TOF | positive | Not Available | View Spectrum | (85.0,3.403403);(86.0,0.2002);(88.0,0.800801);(89.0,4.504505);(90.0,1.301301);(91.0,17.917918);(92.0,2.102102);(93.0,4.704705);(94.0,0.500501);(95.0,6.506507);(96.0,1.301301);(97.0,1.701702);(98.0,0.1001);(99.0,7.407407);(100.0,0.2002);(101.0,0.600601);(102.0,2.502503);(103.0,7.207207);(104.0,0.900901);(105.0,5.305305);(106.0,0.900901);(107.0,5.405405);(108.0,0.900901);(109.0,5.905906);(110.0,1.101101);(111.0,1.001001);(112.0,1.201201);(114.0,0.2002);(115.0,6.206206);(116.0,1.601602);(117.0,5.005005);(118.0,1.501502);(119.0,11.511512);(120.0,0.900901);(121.0,13.313313);(122.0,2.002002);(123.0,1.901902);(124.0,0.600601);(125.0,0.500501);(126.0,0.700701);(128.0,0.1001);(129.0,0.1001);(130.0,0.500501);(131.0,1.701702);(132.0,0.1001);(133.0,4.204204);(134.0,1.501502);(135.0,12.012012);(136.0,1.901902);(137.0,10.910911);(138.0,1.101101);(139.0,0.500501);(140.0,0.4004);(142.0,0.700701);(143.0,1.201201);(145.0,0.500501);(147.0,3.703704);(148.0,1.001001);(149.0,17.717718);(150.0,3.503504);(151.0,25.725726);(152.0,6.606607);(153.0,1.301301);(154.0,0.4004);(155.0,0.600601);(157.0,0.2002);(158.0,0.3003);(159.0,0.700701);(161.0,11.711712);(162.0,2.002002);(163.0,3.303303);(164.0,1.901902);(165.0,4.204204);(166.0,7.207207);(167.0,1.601602);(168.0,0.800801);(169.0,0.4004);(170.0,1.001001);(173.0,0.3003);(174.0,1.101101);(175.0,3.303303);(176.0,2.202202);(177.0,52.852853);(178.0,8.908909);(179.0,100.0);(180.0,14.814815);(181.0,4.404404);(182.0,1.201201);(183.0,0.2002);(185.0,8.808809);(186.0,0.900901);(187.0,0.4004);(189.0,0.500501);(190.0,1.001001);(191.0,1.701702);(192.0,56.956957);(193.0,18.818819);(194.0,3.803804);(195.0,0.500501);(197.0,0.4004);(198.0,0.2002);(199.0,0.2002);(202.0,0.2002);(203.0,0.900901);(206.0,0.3003);(207.0,4.404404);(208.0,2.702703);(209.0,4.804805);(210.0,1.201201);(211.0,0.2002);(213.0,0.3003);(214.0,0.4004);(215.0,0.3003);(217.0,0.2002);(218.0,0.2002);(219.0,6.106106);(220.0,0.600601);(221.0,0.2002);(222.0,0.1001);(223.0,0.500501);(225.0,0.2002);(226.0,0.1001);(227.0,0.800801);(230.0,0.4004);(231.0,0.500501);(232.0,0.800801);(233.0,0.1001);(234.0,3.703704);(235.0,10.01001);(236.0,1.801802);(237.0,0.800801);(238.0,0.1001);(239.0,0.1001);(241.0,0.4004);(244.0,0.1001);(246.0,0.3003);(247.0,0.3003);(250.0,0.1001);(251.0,0.3003);(252.0,0.4004);(254.0,0.2002);(255.0,0.800801);(256.0,0.1001);(263.0,0.4004);(264.0,0.500501);(265.0,0.2002);(268.0,0.1001);(269.0,0.600601);(270.0,1.001001);(273.0,0.3003);(274.0,0.2002);(275.0,0.4004);(276.0,0.1001);(277.0,0.3003);(279.0,0.2002);(281.0,2.602603);(283.0,0.3003);(284.0,0.1001);(285.0,0.700701);(287.0,0.600601);(290.0,0.2002);(292.0,0.500501);(293.0,0.4004);(294.0,6.406406);(295.0,2.102102);(296.0,0.900901);(297.0,0.3003);(298.0,0.500501);(302.0,0.1001);(303.0,0.1001);(308.0,0.600601);(310.0,0.600601);(311.0,0.900901);(312.0,0.1001);(320.0,0.2002);(322.0,0.2002);(323.0,0.1001);(325.0,0.500501);(326.0,0.1001);(327.0,0.500501);(329.0,0.2002);(330.0,0.4004);(331.0,0.2002);(333.0,0.1001);(334.0,0.1001);(335.0,0.1001);(338.0,0.2002);(340.0,0.1001);(342.0,0.1001);(343.0,0.500501);(346.0,0.2002);(348.0,0.4004);(350.0,0.2002);(353.0,0.1001);(354.0,0.1001);(355.0,0.800801);(356.0,0.2002);(357.0,0.500501);(365.0,0.1001);(366.0,0.1001);(367.0,0.2002);(368.0,0.2002);(369.0,0.500501);(370.0,0.4004);(371.0,0.4004);(372.0,1.201201);(373.0,0.500501);(375.0,0.1001);(379.0,0.2002);(380.0,0.500501);(382.0,0.3003);(383.0,2.302302);(384.0,1.101101);(385.0,4.204204);(386.0,1.001001);(387.0,0.700701);(388.0,0.800801);(390.0,0.2002);(392.0,0.1001);(393.0,0.3003);(395.0,0.1001);(396.0,0.4004);(398.0,1.601602);(399.0,12.012012);(400.0,16.816817);(401.0,6.706707);(402.0,2.502503);(403.0,0.3003);(404.0,0.1001);(405.0,0.500501);(406.0,0.1001);(407.0,0.1001);(408.0,0.3003);(409.0,0.1001);(411.0,0.4004);(412.0,0.4004);(414.0,0.2002);(418.0,0.1001);(419.0,0.1001);(421.0,0.4004);(423.0,0.1001);(426.0,0.4004);(428.0,0.2002);(429.0,0.2002);(430.0,0.4004);(433.0,0.2002);(434.0,0.4004);(439.0,0.1001);(443.0,0.2002);(444.0,0.1001);(446.0,0.4004);(448.0,0.1001);(449.0,0.3003);(451.0,0.4004);(454.0,0.3003);(456.0,0.1001);(457.0,0.2002);(459.0,0.1001);(462.0,0.1001);(463.0,0.2002);(466.0,0.4004);(470.0,0.3003);(471.0,0.2002);(473.0,0.2002);(478.0,0.1001);(481.0,0.1001);(483.0,0.1001);(485.0,0.1001);(486.0,0.500501);(487.0,0.2002);(490.0,0.1001);(492.0,0.600601);(495.0,0.2002);(496.0,0.600601);(497.0,0.3003);(500.0,0.3003) | |
| GC-MS | GC-EI-TOF | positive | Not Available | View Spectrum | (85.0,7.407407);(86.0,2.902903);(87.0,2.802803);(88.0,5.405405);(89.0,75.275275);(90.0,11.611612);(91.0,42.742743);(92.0,6.406406);(93.0,6.206206);(94.0,3.103103);(95.0,12.912913);(96.0,3.403403);(97.0,3.603604);(98.0,2.202202);(99.0,10.510511);(100.0,2.002002);(101.0,6.206206);(102.0,10.510511);(103.0,18.818819);(104.0,6.506507);(105.0,12.612613);(106.0,4.104104);(107.0,5.905906);(108.0,4.004004);(109.0,7.707708);(110.0,2.102102);(111.0,3.203203);(112.0,1.101101);(113.0,1.401401);(114.0,1.401401);(115.0,24.924925);(116.0,6.706707);(117.0,13.513514);(118.0,5.205205);(119.0,13.613614);(120.0,11.511512);(121.0,12.312312);(122.0,3.803804);(123.0,5.805806);(124.0,1.601602);(125.0,2.402402);(126.0,1.801802);(127.0,2.102102);(128.0,3.503504);(129.0,2.302302);(130.0,2.502503);(131.0,6.206206);(132.0,4.604605);(133.0,12.012012);(134.0,3.603604);(135.0,31.831832);(136.0,6.406406);(137.0,9.90991);(138.0,1.901902);(139.0,2.902903);(140.0,1.901902);(141.0,1.901902);(142.0,2.002002);(143.0,2.702703);(144.0,1.901902);(145.0,5.705706);(146.0,3.903904);(147.0,14.114114);(148.0,5.005005);(149.0,27.027027);(150.0,7.007007);(151.0,40.14014);(152.0,7.707708);(153.0,4.004004);(154.0,1.601602);(155.0,1.201201);(156.0,1.201201);(157.0,1.201201);(158.0,0.800801);(159.0,2.802803);(160.0,3.503504);(161.0,26.026026);(162.0,8.208208);(163.0,30.03003);(164.0,7.007007);(165.0,8.308308);(166.0,3.203203);(167.0,3.003003);(168.0,1.401401);(169.0,1.201201);(170.0,2.002002);(171.0,1.001001);(172.0,3.103103);(173.0,1.901902);(174.0,3.003003);(175.0,22.422422);(176.0,9.50951);(177.0,56.156156);(178.0,12.512513);(179.0,91.691692);(180.0,16.416416);(181.0,5.605606);(182.0,1.501502);(183.0,1.201201);(184.0,2.802803);(185.0,1.901902);(186.0,4.804805);(187.0,2.102102);(188.0,2.302302);(189.0,2.802803);(190.0,19.81982);(191.0,35.035035);(192.0,47.047047);(193.0,17.917918);(194.0,4.904905);(195.0,2.002002);(196.0,1.501502);(197.0,1.001001);(198.0,0.700701);(199.0,1.101101);(200.0,2.902903);(201.0,1.301301);(202.0,10.31031);(203.0,4.304304);(204.0,3.203203);(205.0,2.302302);(206.0,3.103103);(207.0,29.029029);(208.0,14.514515);(209.0,62.562563);(210.0,11.111111);(211.0,4.004004);(212.0,1.201201);(213.0,0.600601);(214.0,0.800801);(215.0,1.201201);(216.0,3.103103);(217.0,2.202202);(218.0,6.406406);(219.0,2.502503);(220.0,2.002002);(221.0,1.601602);(222.0,4.904905);(223.0,2.902903);(224.0,2.202202);(225.0,1.101101);(226.0,0.700701);(227.0,0.3003);(228.0,0.4004);(229.0,0.500501);(230.0,0.800801);(231.0,0.800801);(232.0,7.307307);(233.0,4.204204);(234.0,3.703704);(235.0,1.901902);(236.0,4.004004);(237.0,2.502503);(238.0,1.301301);(239.0,1.601602);(240.0,1.601602);(241.0,0.900901);(242.0,1.001001);(243.0,0.500501);(244.0,0.3003);(245.0,0.2002);(246.0,0.600601);(247.0,0.500501);(248.0,2.702703);(249.0,1.701702);(250.0,1.801802);(251.0,1.301301);(252.0,2.502503);(253.0,2.202202);(254.0,1.601602);(255.0,1.801802);(256.0,1.101101);(257.0,0.4004);(258.0,0.3003);(259.0,0.3003);(260.0,0.500501);(261.0,0.700701);(262.0,1.201201);(263.0,2.802803);(264.0,10.21021);(265.0,3.103103);(266.0,2.702703);(267.0,1.601602);(268.0,2.002002);(269.0,1.601602);(270.0,0.900901);(271.0,0.700701);(272.0,0.4004);(273.0,0.3003);(274.0,0.4004);(275.0,0.600601);(276.0,2.402402);(277.0,1.201201);(278.0,2.102102);(279.0,1.601602);(280.0,4.504505);(281.0,2.102102);(282.0,2.402402);(283.0,1.201201);(284.0,1.001001);(285.0,0.500501);(286.0,0.3003);(287.0,0.4004);(288.0,0.3003);(289.0,0.3003);(290.0,0.4004);(291.0,0.500501);(292.0,2.602603);(293.0,3.703704);(294.0,5.805806);(295.0,2.602603);(296.0,5.205205);(297.0,2.502503);(298.0,1.001001);(299.0,0.700701);(300.0,0.3003);(301.0,0.1001);(302.0,0.3003);(303.0,0.2002);(304.0,0.3003);(305.0,0.3003);(306.0,0.900901);(307.0,1.201201);(308.0,14.714715);(309.0,4.704705);(310.0,7.807808);(311.0,2.502503);(312.0,0.900901);(313.0,0.600601);(314.0,0.3003);(315.0,0.4004);(316.0,0.2002);(317.0,0.2002);(318.0,0.2002);(319.0,0.1001);(320.0,0.3003);(321.0,0.4004);(322.0,1.101101);(323.0,2.602603);(324.0,4.504505);(325.0,2.102102);(326.0,1.901902);(327.0,0.900901);(328.0,0.800801);(329.0,0.600601);(330.0,0.3003);(331.0,0.1001);(332.0,0.1001);(333.0,0.3003);(334.0,0.3003);(336.0,0.1001);(337.0,0.2002);(338.0,0.500501);(339.0,0.4004);(340.0,1.001001);(341.0,0.800801);(342.0,0.800801);(343.0,3.503504);(344.0,1.801802);(345.0,0.900901);(346.0,0.600601);(347.0,0.1001);(348.0,0.4004);(349.0,0.2002);(350.0,0.500501);(351.0,0.4004);(352.0,0.900901);(353.0,1.001001);(354.0,2.702703);(355.0,1.301301);(356.0,1.601602);(357.0,0.800801);(358.0,0.3003);(359.0,0.3003);(360.0,0.3003);(361.0,0.2002);(362.0,0.2002);(363.0,0.3003);(364.0,0.700701);(365.0,0.500501);(366.0,1.701702);(367.0,1.201201);(368.0,2.302302);(369.0,1.501502);(370.0,2.702703);(371.0,4.804805);(372.0,2.302302);(373.0,0.800801);(374.0,0.4004);(375.0,0.4004);(376.0,0.1001);(377.0,0.1001);(378.0,0.3003);(379.0,0.700701);(380.0,2.102102);(381.0,2.402402);(382.0,8.508509);(383.0,7.007007);(384.0,2.902903);(385.0,1.201201);(386.0,0.4004);(387.0,0.1001);(388.0,0.2002);(389.0,0.3003);(390.0,0.2002);(391.0,0.3003);(392.0,0.500501);(393.0,0.500501);(394.0,1.001001);(395.0,4.804805);(396.0,44.844845);(397.0,46.946947);(398.0,100.0);(399.0,44.744745);(400.0,15.915916);(401.0,4.204204);(402.0,1.201201);(403.0,0.4004);(404.0,0.1001);(405.0,0.3003);(406.0,0.1001);(407.0,0.2002);(408.0,0.3003);(409.0,0.3003);(410.0,0.1001);(411.0,0.3003);(412.0,0.4004);(413.0,1.201201);(414.0,4.904905);(415.0,2.402402);(416.0,1.101101);(417.0,0.3003);(418.0,0.4004);(419.0,0.2002);(420.0,0.3003);(421.0,0.2002);(422.0,0.1001);(423.0,0.1001);(425.0,0.2002);(426.0,0.2002);(427.0,3.403403);(428.0,28.828829);(429.0,51.451451);(430.0,23.623624);(431.0,7.807808);(432.0,2.202202);(433.0,0.500501);(434.0,0.1001);(436.0,0.1001);(438.0,0.2002);(440.0,0.1001);(441.0,0.2002);(442.0,0.3003);(444.0,0.1001);(445.0,0.1001);(447.0,0.1001);(449.0,0.1001);(451.0,0.2002);(457.0,0.3003);(458.0,0.2002);(459.0,0.2002);(461.0,0.1001);(462.0,0.3003);(471.0,0.1001);(473.0,0.2002);(474.0,0.1001);(475.0,0.2002);(476.0,0.2002);(477.0,0.2002);(479.0,0.1001);(480.0,0.1001);(481.0,0.1001);(482.0,0.2002);(485.0,0.1001);(488.0,0.1001);(489.0,0.1001);(490.0,0.2002);(491.0,0.1001);(493.0,0.1001);(494.0,0.1001);(496.0,0.1001);(497.0,0.1001);(500.0,0.1001) | |
| GC-MS | GC-EI-TOF | positive | Not Available | View Spectrum | (85.0,6.006006);(86.0,3.703704);(87.0,1.401401);(88.0,4.504505);(89.0,72.472472);(90.0,12.712713);(91.0,42.742743);(92.0,5.705706);(93.0,6.506507);(94.0,2.302302);(95.0,11.011011);(96.0,2.102102);(97.0,2.902903);(98.0,1.701702);(99.0,9.309309);(100.0,1.801802);(101.0,6.806807);(102.0,9.209209);(103.0,15.315315);(104.0,7.807808);(105.0,11.511512);(106.0,2.302302);(107.0,5.405405);(108.0,3.503504);(109.0,6.506507);(110.0,2.102102);(111.0,3.403403);(112.0,1.501502);(113.0,0.700701);(114.0,0.600601);(115.0,22.822823);(116.0,6.306306);(117.0,13.313313);(118.0,5.005005);(119.0,14.314314);(120.0,12.712713);(121.0,12.612613);(122.0,3.103103);(123.0,5.405405);(124.0,0.500501);(125.0,0.4004);(126.0,0.900901);(127.0,0.600601);(128.0,3.303303);(129.0,1.901902);(130.0,1.401401);(131.0,4.304304);(132.0,5.205205);(133.0,10.01001);(134.0,4.204204);(135.0,33.133133);(136.0,5.905906);(137.0,7.107107);(138.0,1.501502);(139.0,1.501502);(140.0,1.901902);(141.0,1.701702);(142.0,1.001001);(143.0,1.601602);(144.0,1.901902);(145.0,6.306306);(146.0,3.203203);(147.0,15.515516);(148.0,5.405405);(149.0,25.125125);(150.0,6.706707);(151.0,39.039039);(152.0,9.309309);(153.0,2.702703);(154.0,0.900901);(155.0,1.901902);(157.0,1.701702);(158.0,0.600601);(159.0,2.802803);(160.0,2.802803);(161.0,26.326326);(162.0,8.708709);(163.0,29.62963);(164.0,7.107107);(165.0,6.106106);(166.0,1.601602);(167.0,2.302302);(168.0,0.3003);(169.0,0.800801);(170.0,0.700701);(172.0,2.902903);(173.0,0.900901);(174.0,1.901902);(175.0,21.821822);(176.0,10.510511);(177.0,58.558559);(178.0,12.512513);(179.0,88.388388);(180.0,14.414414);(181.0,5.605606);(182.0,1.301301);(183.0,1.001001);(184.0,0.4004);(185.0,2.302302);(186.0,4.304304);(187.0,1.301301);(188.0,1.101101);(189.0,2.602603);(190.0,19.019019);(191.0,35.935936);(192.0,50.550551);(193.0,20.820821);(194.0,5.705706);(195.0,1.701702);(196.0,1.201201);(197.0,0.1001);(198.0,0.600601);(199.0,0.3003);(200.0,2.102102);(201.0,1.001001);(202.0,6.706707);(203.0,2.702703);(204.0,2.702703);(205.0,1.801802);(206.0,3.103103);(207.0,28.228228);(208.0,28.928929);(209.0,65.865866);(210.0,10.910911);(211.0,4.704705);(212.0,0.3003);(216.0,2.602603);(217.0,0.700701);(218.0,6.806807);(219.0,3.503504);(220.0,2.102102);(221.0,0.900901);(222.0,4.804805);(223.0,1.801802);(224.0,1.801802);(225.0,0.800801);(230.0,0.4004);(231.0,0.4004);(232.0,9.409409);(233.0,4.904905);(234.0,3.903904);(235.0,0.900901);(236.0,3.903904);(237.0,0.900901);(239.0,0.900901);(241.0,0.1001);(242.0,0.3003);(243.0,0.4004);(246.0,0.1001);(247.0,0.4004);(248.0,2.502503);(249.0,1.201201);(250.0,3.603604);(251.0,1.501502);(252.0,3.903904);(253.0,1.501502);(254.0,1.201201);(255.0,0.700701);(256.0,0.3003);(257.0,0.500501);(259.0,0.3003);(260.0,0.1001);(261.0,0.1001);(262.0,1.901902);(263.0,1.701702);(264.0,8.808809);(265.0,3.703704);(266.0,1.301301);(267.0,0.600601);(268.0,0.500501);(269.0,1.501502);(270.0,0.500501);(271.0,0.3003);(272.0,0.600601);(275.0,0.500501);(276.0,1.101101);(277.0,0.600601);(278.0,0.800801);(279.0,1.101101);(280.0,4.304304);(281.0,2.102102);(282.0,1.601602);(283.0,1.201201);(284.0,0.700701);(287.0,0.4004);(288.0,0.3003);(291.0,0.700701);(292.0,2.702703);(293.0,2.602603);(294.0,5.205205);(295.0,0.900901);(296.0,3.203203);(297.0,2.102102);(298.0,0.3003);(299.0,0.1001);(300.0,1.301301);(302.0,0.3003);(305.0,0.500501);(306.0,0.600601);(307.0,1.201201);(308.0,13.013013);(309.0,4.404404);(310.0,5.705706);(311.0,1.101101);(312.0,0.3003);(316.0,1.101101);(320.0,0.500501);(321.0,0.1001);(322.0,0.4004);(323.0,2.602603);(324.0,5.405405);(325.0,2.302302);(326.0,0.4004);(329.0,0.800801);(330.0,1.001001);(331.0,0.1001);(336.0,0.1001);(339.0,0.4004);(340.0,0.800801);(341.0,0.900901);(342.0,0.4004);(343.0,3.303303);(344.0,0.800801);(345.0,0.4004);(346.0,0.600601);(348.0,0.1001);(349.0,0.700701);(350.0,0.600601);(352.0,1.701702);(353.0,0.4004);(354.0,2.602603);(355.0,0.3003);(356.0,1.501502);(357.0,1.801802);(358.0,0.900901);(360.0,0.600601);(361.0,0.1001);(363.0,0.500501);(364.0,0.4004);(365.0,0.900901);(366.0,0.900901);(367.0,0.1001);(368.0,0.3003);(369.0,1.301301);(370.0,1.501502);(371.0,4.304304);(372.0,2.102102);(373.0,1.201201);(376.0,0.600601);(379.0,0.4004);(380.0,0.900901);(381.0,0.700701);(382.0,12.312312);(383.0,7.907908);(384.0,3.803804);(385.0,1.301301);(386.0,0.800801);(388.0,0.1001);(391.0,1.201201);(392.0,0.4004);(393.0,0.700701);(395.0,5.205205);(396.0,43.843844);(397.0,47.647648);(398.0,100.0);(399.0,44.044044);(400.0,15.015015);(401.0,5.505506);(402.0,0.800801);(403.0,1.501502);(405.0,1.101101);(407.0,0.1001);(408.0,0.3003);(409.0,0.4004);(411.0,0.3003);(413.0,0.3003);(414.0,0.1001);(416.0,1.001001);(420.0,0.800801);(425.0,0.1001);(426.0,0.1001);(427.0,2.902903);(428.0,26.126126);(429.0,47.447447);(430.0,21.921922);(431.0,9.209209);(432.0,0.700701);(439.0,0.500501);(441.0,0.1001);(443.0,0.1001);(445.0,0.1001);(449.0,0.1001);(453.0,0.4004);(457.0,0.1001);(462.0,0.700701);(465.0,0.500501);(467.0,0.1001);(474.0,0.900901);(475.0,0.3003);(476.0,0.4004);(478.0,0.1001);(481.0,0.1001);(482.0,0.3003);(485.0,0.1001);(489.0,0.3003);(490.0,0.4004);(493.0,0.1001);(496.0,0.4004);(499.0,0.1001) | |
| GC-MS | GC-EI-TOF | positive | Not Available | View Spectrum | (85.0,3.403403);(86.0,0.2002);(88.0,0.800801);(89.0,4.504505);(90.0,1.301301);(91.0,17.917918);(92.0,2.102102);(93.0,4.704705);(94.0,0.500501);(95.0,6.506507);(96.0,1.301301);(97.0,1.701702);(98.0,0.1001);(99.0,7.407407);(100.0,0.2002);(101.0,0.600601);(102.0,2.502503);(103.0,7.207207);(104.0,0.900901);(105.0,5.305305);(106.0,0.900901);(107.0,5.405405);(108.0,0.900901);(109.0,5.905906);(110.0,1.101101);(111.0,1.001001);(112.0,1.201201);(114.0,0.2002);(115.0,6.206206);(116.0,1.601602);(117.0,5.005005);(118.0,1.501502);(119.0,11.511512);(120.0,0.900901);(121.0,13.313313);(122.0,2.002002);(123.0,1.901902);(124.0,0.600601);(125.0,0.500501);(126.0,0.700701);(128.0,0.1001);(129.0,0.1001);(130.0,0.500501);(131.0,1.701702);(132.0,0.1001);(133.0,4.204204);(134.0,1.501502);(135.0,12.012012);(136.0,1.901902);(137.0,10.910911);(138.0,1.101101);(139.0,0.500501);(140.0,0.4004);(142.0,0.700701);(143.0,1.201201);(145.0,0.500501);(147.0,3.703704);(148.0,1.001001);(149.0,17.717718);(150.0,3.503504);(151.0,25.725726);(152.0,6.606607);(153.0,1.301301);(154.0,0.4004);(155.0,0.600601);(157.0,0.2002);(158.0,0.3003);(159.0,0.700701);(161.0,11.711712);(162.0,2.002002);(163.0,3.303303);(164.0,1.901902);(165.0,4.204204);(166.0,7.207207);(167.0,1.601602);(168.0,0.800801);(169.0,0.4004);(170.0,1.001001);(173.0,0.3003);(174.0,1.101101);(175.0,3.303303);(176.0,2.202202);(177.0,52.852853);(178.0,8.908909);(179.0,100.0);(180.0,14.814815);(181.0,4.404404);(182.0,1.201201);(183.0,0.2002);(185.0,8.808809);(186.0,0.900901);(187.0,0.4004);(189.0,0.500501);(190.0,1.001001);(191.0,1.701702);(192.0,56.956957);(193.0,18.818819);(194.0,3.803804);(195.0,0.500501);(197.0,0.4004);(198.0,0.2002);(199.0,0.2002);(202.0,0.2002);(203.0,0.900901);(206.0,0.3003);(207.0,4.404404);(208.0,2.702703);(209.0,4.804805);(210.0,1.201201);(211.0,0.2002);(213.0,0.3003);(214.0,0.4004);(215.0,0.3003);(217.0,0.2002);(218.0,0.2002);(219.0,6.106106);(220.0,0.600601);(221.0,0.2002);(222.0,0.1001);(223.0,0.500501);(225.0,0.2002);(226.0,0.1001);(227.0,0.800801);(230.0,0.4004);(231.0,0.500501);(232.0,0.800801);(233.0,0.1001);(234.0,3.703704);(235.0,10.01001);(236.0,1.801802);(237.0,0.800801);(238.0,0.1001);(239.0,0.1001);(241.0,0.4004);(244.0,0.1001);(246.0,0.3003);(247.0,0.3003);(250.0,0.1001);(251.0,0.3003);(252.0,0.4004);(254.0,0.2002);(255.0,0.800801);(256.0,0.1001);(263.0,0.4004);(264.0,0.500501);(265.0,0.2002);(268.0,0.1001);(269.0,0.600601);(270.0,1.001001);(273.0,0.3003);(274.0,0.2002);(275.0,0.4004);(276.0,0.1001);(277.0,0.3003);(279.0,0.2002);(281.0,2.602603);(283.0,0.3003);(284.0,0.1001);(285.0,0.700701);(287.0,0.600601);(290.0,0.2002);(292.0,0.500501);(293.0,0.4004);(294.0,6.406406);(295.0,2.102102);(296.0,0.900901);(297.0,0.3003);(298.0,0.500501);(302.0,0.1001);(303.0,0.1001);(308.0,0.600601);(310.0,0.600601);(311.0,0.900901);(312.0,0.1001);(320.0,0.2002);(322.0,0.2002);(323.0,0.1001);(325.0,0.500501);(326.0,0.1001);(327.0,0.500501);(329.0,0.2002);(330.0,0.4004);(331.0,0.2002);(333.0,0.1001);(334.0,0.1001);(335.0,0.1001);(338.0,0.2002);(340.0,0.1001);(342.0,0.1001);(343.0,0.500501);(346.0,0.2002);(348.0,0.4004);(350.0,0.2002);(353.0,0.1001);(354.0,0.1001);(355.0,0.800801);(356.0,0.2002);(357.0,0.500501);(365.0,0.1001);(366.0,0.1001);(367.0,0.2002);(368.0,0.2002);(369.0,0.500501);(370.0,0.4004);(371.0,0.4004);(372.0,1.201201);(373.0,0.500501);(375.0,0.1001);(379.0,0.2002);(380.0,0.500501);(382.0,0.3003);(383.0,2.302302);(384.0,1.101101);(385.0,4.204204);(386.0,1.001001);(387.0,0.700701);(388.0,0.800801);(390.0,0.2002);(392.0,0.1001);(393.0,0.3003);(395.0,0.1001);(396.0,0.4004);(398.0,1.601602);(399.0,12.012012);(400.0,16.816817);(401.0,6.706707);(402.0,2.502503);(403.0,0.3003);(404.0,0.1001);(405.0,0.500501);(406.0,0.1001);(407.0,0.1001);(408.0,0.3003);(409.0,0.1001);(411.0,0.4004);(412.0,0.4004);(414.0,0.2002);(418.0,0.1001);(419.0,0.1001);(421.0,0.4004);(423.0,0.1001);(426.0,0.4004);(428.0,0.2002);(429.0,0.2002);(430.0,0.4004);(433.0,0.2002);(434.0,0.4004);(439.0,0.1001);(443.0,0.2002);(444.0,0.1001);(446.0,0.4004);(448.0,0.1001);(449.0,0.3003);(451.0,0.4004);(454.0,0.3003);(456.0,0.1001);(457.0,0.2002);(459.0,0.1001);(462.0,0.1001);(463.0,0.2002);(466.0,0.4004);(470.0,0.3003);(471.0,0.2002);(473.0,0.2002);(478.0,0.1001);(481.0,0.1001);(483.0,0.1001);(485.0,0.1001);(486.0,0.500501);(487.0,0.2002);(490.0,0.1001);(492.0,0.600601);(495.0,0.2002);(496.0,0.600601);(497.0,0.3003);(500.0,0.3003) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (94.04131312,6.555063653);(95.04913772,2.2751571);(105.0334885,1.838964593);(110.0362272,1.403754301);(120.0569623,3.265231821);(134.0362272,1.561240008);(135.0440518,1.659739718);(136.0154921,3.531070328);(137.0233167,1.451569121);(150.0311413,1.515745301);(151.0389659,1.559475606);(163.0389659,1.927212557);(188.0467905,1.26486053);(210.0311413,1.208723353);(212.0467905,4.550548689);(213.0546151,2.11098331);(214.0624397,7.047934127);(215.0702643,2.635057038);(224.0467905,1.645917648);(225.0546151,2.266882647);(226.0624397,5.219199707);(227.0702643,5.614268574);(228.0417046,1.328014519);(228.0780889,7.42669252);(238.0624397,4.647204553);(239.0702643,3.787670745);(240.0417046,1.449671427);(241.0495292,1.804643406);(255.0651784,2.940651777);(256.073003,12.386223);(257.0763967,2.12062832) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,1.74282145);(27.02292522,2.350768862);(29.03857442,1.082446842);(73.04679982,10.25400417);(75.02606472,1.117267579);(113.0417139,0.9813605375);(115.0573631,0.9161909671);(127.0573631,0.8938800011);(139.0573631,1.301496862);(141.0730123,1.311497429);(151.0573631,0.9706765905);(165.0730123,1.158454441);(166.0808369,0.9618081352);(177.036628,1.362843554);(193.0315421,0.9702825214);(193.0679264,1.97374212);(208.0550159,0.9681453003);(219.0835756,0.9858021722);(284.0863143,0.9086938986);(297.0941389,0.9207399196);(298.1019635,0.9594513147);(299.1097881,2.177570788);(313.089053,3.116676975);(326.0968776,0.8952935529);(327.1047022,3.469071576);(328.1125268,2.166688476);(329.1203514,1.722550508);(384.1207522,0.898211168);(385.1285768,5.035231864);(386.1308084,1.663625892);(400.1520506,0.9945243513) | |
| LC-MS/MS | LC-ESI-qTof | Positive | Not Available | View Spectrum | (96.019424,220.0);(99.591782,152.0);(99.780556,80.0);(101.447525,148.0);(105.337006,52.0);(107.047501,132.0);(108.859215,172.0);(109.030151,180.0);(109.389145,192.0);(109.543236,72.0);(112.048767,164.0);(115.192749,192.0);(115.466339,156.0);(115.718834,200.0);(117.034775,200.0);(118.568703,124.0);(119.048004,472.0);(119.115471,52.0);(120.2957,172.0);(121.034378,184.0);(122.470909,252.0);(122.536995,184.0);(122.72213,136.0);(123.046455,112.0);(124.046379,160.0);(127.054718,208.0);(133.581772,176.0);(134.028412,168.0);(136.100876,140.0);(136.747131,116.0);(136.954346,48.0);(136.989288,116.0);(137.023056,3452.0);(137.110443,56.0);(137.208344,40.0);(137.418243,28.0);(137.6073,108.0);(137.777786,72.0);(137.857224,60.0);(138.030914,416.0);(138.465469,120.0);(138.531052,80.0);(138.739609,112.0);(139.034302,188.0);(139.204178,132.0);(139.78479,96.0);(139.907181,196.0);(141.067123,192.0);(143.615662,52.0);(146.03717,240.0);(147.045685,752.0);(147.4935,32.0);(147.778854,60.0);(148.053406,332.0);(149.837677,208.0);(153.06424,352.0);(154.316833,160.0);(155.086716,284.0);(156.976135,160.0);(160.020508,184.0);(163.030258,164.0);(164.49762,148.0);(165.070587,308.0);(166.071243,152.0);(167.371582,116.0);(169.070129,124.0);(170.078323,132.0);(171.070847,168.0);(172.033203,172.0);(173.055405,164.0);(176.04512,160.0);(178.211868,204.0);(181.071472,208.0);(182.077179,128.0);(182.117096,124.0);(183.104523,192.0);(184.029434,156.0);(185.067688,180.0);(185.93512,232.0);(187.079422,88.0);(188.074356,116.0);(194.010651,68.0);(194.068863,196.0);(197.05809,144.0);(202.020157,64.0);(204.050919,196.0);(205.868561,120.0);(208.622009,100.0);(211.077866,216.0);(212.918579,108.0);(213.055084,352.0);(221.918747,172.0);(222.061081,72.0);(228.968033,176.0);(232.056244,140.0);(237.052063,116.0);(239.073242,148.0);(240.061508,160.0);(242.061066,200.0);(251.149246,88.0);(252.064758,96.0);(257.080536,152.0);(258.216156,32.0);(267.893311,56.0);(268.87149,52.0);(271.475494,52.0);(287.025879,140.0);(305.047455,140.0);(784.317505,132.0);(874.084839,120.0);(877.842957,212.0);(889.195374,76.0);(931.539856,116.0);(993.801514,52.0);(1112.479004,216.0);(1113.787109,188.0);(1143.944336,140.0);(1194.76001,208.0);(1198.76709,160.0);(1225.401855,136.0);(1236.707275,20.0);(1246.567505,156.0);(1259.572754,188.0);(1263.418213,208.0);(1289.106567,144.0);(1299.869019,168.0);(1302.72644,120.0);(1345.679565,88.0);(1345.949707,120.0);(1380.057007,240.0);(1385.459595,176.0);(1395.032349,188.0);(1402.841064,44.0);(1432.85437,156.0);(1441.100464,172.0);(1454.276611,180.0);(1466.331177,200.0);(1502.07605,180.0) | |
| LC-MS/MS | Linear Ion Trap | negative | Not Available | View Spectrum | (90.992495,2.682327);(119.04794,7.512718);(134.987922,100.0);(145.033627,0.576362);(147.998751,0.598269);(149.016331,1.473155);(156.953271,2.192777);(211.097096,0.629724) | |
| LC-MS/MS | Linear Ion Trap | positive | Not Available | View Spectrum | (78.915007,0.542683);(87.986706,0.740472);(107.014776,0.741915);(116.982401,0.692892);(118.986028,3.174877);(120.996228,1.925035);(122.993473,1.047749);(130.107059,0.706019);(131.081588,0.750014);(134.9627,2.231606);(136.997839,92.171282);(147.018571,100.0);(150.01519,1.779971);(150.962885,1.668467);(161.012397,0.705406);(162.036503,0.768117);(163.022797,16.965155);(164.006872,0.88369);(171.056349,1.382481);(176.932499,1.277383);(177.970602,0.66204);(178.930473,60.250352);(179.936922,0.900434);(183.054061,1.10694);(187.0477,3.698246);(192.913804,1.135065);(193.95515,1.528307);(194.926379,9.146318);(196.982799,8.807288);(199.046752,0.527328);(208.941362,2.112542);(211.070126,31.875831);(212.943527,5.989886);(213.916671,0.587934);(214.028486,0.720089);(215.074931,5.086899);(217.083338,1.423451);(217.500005,4.23606);(217.990114,16.507627);(218.500005,2.879442);(224.043772,0.662414);(224.947923,12.625845);(225.500005,1.935594);(225.916672,1.88181);(226.92926,11.933592);(227.916672,0.939492);(228.166672,1.038525);(229.073563,8.131678);(238.166672,1.303619);(239.08769,96.676442);(240.072213,2.770426);(240.833339,0.60755);(241.000005,0.747475);(241.416672,1.693873);(242.078211,36.651328);(243.000005,1.44877);(247.500006,0.827947);(248.001523,1.124782);(255.102307,0.674067) | |
| LC-MS/MS | Not Available | positive | Not Available | View Spectrum | (96.019424,6.373117);(99.591782,4.403244);(99.780556,2.317497);(101.447525,4.28737);(105.337006,1.506373);(107.047501,3.82387);(108.859215,4.982619);(109.030151,5.214368);(109.389145,5.561993);(109.543236,2.085747);(112.048767,4.750869);(115.192749,5.561993);(115.466339,4.519119);(115.718834,5.793743);(117.034775,5.793743);(118.568703,3.592121);(119.048004,13.673233);(119.115471,1.506373);(120.2957,4.982619);(121.034378,5.330243);(122.470909,7.300116);(122.536995,5.330243);(122.72213,3.939745);(123.046455,3.244496);(124.046379,4.634994);(127.054718,6.025492);(133.581772,5.098494);(134.028412,4.866744);(136.100876,4.05562);(136.747131,3.360371);(136.954346,1.390498);(136.989288,3.360371);(137.023056,100.0);(137.110443,1.622248);(137.208344,1.158749);(137.418243,0.811124);(137.6073,3.128621);(137.777786,2.085747);(137.857224,1.738123);(138.030914,12.050985);(138.465469,3.476246);(138.531052,2.317497);(138.739609,3.244496);(139.034302,5.446118);(139.204178,3.82387);(139.78479,2.780997);(139.907181,5.677868);(141.067123,5.561993);(143.615662,1.506373);(146.03717,6.952491);(147.045685,21.784473);(147.4935,0.926999);(147.778854,1.738123);(148.053406,9.617613);(149.837677,6.025492);(153.06424,10.196987);(154.316833,4.634994);(155.086716,8.227115);(156.976135,4.634994);(160.020508,5.330243);(163.030258,4.750869);(164.49762,4.28737);(165.070587,8.922364);(166.071243,4.403244);(167.371582,3.360371);(169.070129,3.592121);(170.078323,3.82387);(171.070847,4.866744);(172.033203,4.982619);(173.055405,4.750869);(176.04512,4.634994);(178.211868,5.909618);(181.071472,6.025492);(182.077179,3.707995);(182.117096,3.592121);(183.104523,5.561993);(184.029434,4.519119);(185.067688,5.214368);(185.93512,6.720742);(187.079422,2.549247);(188.074356,3.360371);(194.010651,1.969873);(194.068863,5.677868);(197.05809,4.171495);(202.020157,1.853998);(204.050919,5.677868);(205.868561,3.476246);(208.622009,2.896871);(211.077866,6.257242);(212.918579,3.128621);(213.055084,10.196987);(221.918747,4.982619);(222.061081,2.085747);(228.968033,5.098494);(232.056244,4.05562);(237.052063,3.360371);(239.073242,4.28737);(240.061508,4.634994);(242.061066,5.793743);(251.149246,2.549247);(252.064758,2.780997);(257.080536,4.403244);(258.216156,0.926999);(267.893311,1.622248);(268.87149,1.506373);(271.475494,1.506373);(287.025879,4.05562);(305.047455,4.05562);(784.317505,3.82387);(874.084839,3.476246);(877.842957,6.141367);(889.195374,2.201622);(931.539856,3.360371);(993.801514,1.506373);(1112.479004,6.257242);(1113.787109,5.446118);(1143.944336,4.05562);(1194.76001,6.025492);(1198.76709,4.634994);(1225.401855,3.939745);(1236.707275,0.579374);(1246.567505,4.519119);(1259.572754,5.446118);(1263.418213,6.025492);(1289.106567,4.171495);(1299.869019,4.866744);(1302.72644,3.476246);(1345.679565,2.549247);(1345.949707,3.476246);(1380.057007,6.952491);(1385.459595,5.098494);(1395.032349,5.446118);(1402.841064,1.274623);(1432.85437,4.519119);(1441.100464,4.982619);(1454.276611,5.214368);(1466.331177,5.793743);(1502.07605,5.214368) | |
| LC-MS/MS | Not Available | positive | Not Available | View Spectrum | (70.001472,0.230673);(74.981766,0.257547);(77.039238,0.269865);(78.042412,0.254188);(81.033264,8.583042);(81.7686,0.123175);(82.390976,0.118696);(89.035248,0.295619);(91.054718,11.96363);(92.058327,0.250829);(95.010132,0.210517);(95.047905,2.270895);(96.021767,0.417674);(96.043922,0.201559);(99.045753,0.398638);(103.052261,0.230673);(105.044151,1.184717);(107.049934,1.003315);(109.028305,2.466855);(110.024727,0.338171);(111.042694,0.359446);(112.502541,0.277703);(115.054848,0.847666);(116.226387,0.160127);(117.033073,1.892412);(118.040398,0.129893);(118.401665,0.188121);(119.012184,0.369524);(119.049118,17.073143);(120.050217,0.651707);(120.900887,0.091821);(121.035423,0.750246);(121.737488,0.09966);(122.713303,0.225074);(123.044067,1.314611);(123.208412,0.210517);(127.038704,2.409746);(128.062424,0.14669);(129.044189,0.151169);(131.047119,0.311296);(131.091721,0.264266);(132.229095,0.329213);(135.043304,0.907014);(136.376999,0.265386);(136.763,0.322494);(136.964859,0.522933);(137.023621,100.0);(138.02832,3.589985);(138.617752,0.131013);(138.846939,0.106378);(139.050644,0.49046);(139.348938,0.101899);(140.058929,0.322494);(141.071045,0.862223);(142.067932,0.120935);(144.054535,0.727851);(145.000031,0.100779);(145.070389,0.165726);(146.861511,0.190361);(147.018646,0.873421);(147.044327,24.156813);(147.152573,0.125414);(147.977081,0.34041);(148.048981,0.760324);(148.580856,0.123175);(151.055908,0.182523);(152.04068,0.14781);(152.062515,0.592359);(152.964432,0.169085);(153.069962,1.201514);(154.070175,0.306817);(155.033554,0.346009);(155.062149,0.413195);(155.086105,1.039147);(155.110458,0.298979);(159.077789,0.162367);(163.039902,2.00327);(164.235397,0.134372);(165.039917,0.277703);(165.071228,5.81049);(166.074188,0.376243);(167.04277,0.220595);(168.057556,0.116456);(169.065689,1.035788);(171.070557,0.326973);(172.117081,0.14445);(173.056412,0.325853);(174.018463,0.14445);(174.286285,0.185882);(177.06955,0.138852);(178.07811,0.152289);(179.039459,0.192601);(181.073196,0.282182);(182.069305,0.937248);(183.081619,1.544164);(187.077621,0.853265);(188.079636,0.133253);(193.06955,0.565484);(194.070999,0.375123);(197.059631,0.862223);(198.063858,0.226194);(210.062973,0.173564);(210.509232,0.152289);(211.077103,4.082684);(211.48291,0.123175);(212.07869,0.508376);(213.042908,0.173564);(215.073654,0.597958);(216.073761,0.274344);(221.058502,0.240751);(222.071243,0.213876);(222.099045,0.322494);(225.056076,0.19484);(229.088333,0.219475);(237.065384,0.301218);(239.071182,4.278644);(240.072586,0.360566);(241.674179,0.124295);(242.0569,1.326928);(243.057999,0.175804);(256.069092,0.277703);(256.637543,0.312416);(257.082062,46.693317);(257.131195,0.320254);(257.181458,0.111977);(257.265289,0.202678);(257.304016,0.567724);(257.997925,0.127654);(258.056152,0.262026);(258.088928,1.852101);(259.988068,0.104139);(260.233978,0.157888);(297.066681,0.14669);(315.083221,0.122055);(1193.632446,0.322494);(1263.695557,0.24635);(1307.995972,0.295619);(1479.416382,0.115336);(1502.839233,0.312416);(1679.332153,0.180283);(1807.76123,0.266505);(1844.177856,0.266505);(1844.475098,0.248589);(1920.168701,0.433351) | |
| LC-MS/MS | LC-ESI-Q | Positive | high | View Spectrum | (117.034,0.011);(119.049,0.022);(120.045,0.02);(123.044,0.011);(137.023,0.525);(147.044,0.271);(155.034,0.018);(163.038,0.021);(211.075,0.06);(225.065,0.01);(239.07,0.072);(240.196,0.011);(242.056,0.022);(257.08,1.0) | |
| LC-MS/MS | LC-ESI-Q | Negative | high | View Spectrum | (91.018,0.104);(119.049,1.0);(135.008,0.79);(153.018,0.261);(215.228,0.015);(255.066,0.59) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (81.031,0.012);(91.052,0.035);(107.047,0.01);(109.029,0.022);(117.031,0.041);(119.05,0.122);(123.04,0.012);(137.024,1.0);(147.043,0.368);(163.032,0.01);(165.066,0.023);(183.078,0.013);(211.074,0.047);(239.069,0.041);(242.055,0.02);(257.082,0.123) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | medium | View Spectrum | (91.018,0.091);(119.053,1.0);(120.051,0.033);(135.013,0.639);(255.07,0.164) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (119.04737,0.06406406);(137.02336,0.30530531);(138.02908,0.02702703);(147.04254,0.15615616);(147.05327,0.07907908);(148.04721,0.03203203);(159.08273,0.03003003);(163.04451,0.03103103);(168.06371,0.03003003);(211.07527,0.03903904);(212.08537,0.02702703);(239.07597,0.08108108);(242.05154,0.02702703);(257.08246,1.0) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | low | View Spectrum | (119.04836,1.0);(120.05364,0.04404404);(121.02726,0.05005005);(121.05656,0.04404404);(135.00763,0.62062062);(135.05087,0.05605606);(136.00592,0.05205205);(212.05069,0.03803804);(240.07405,0.03603604);(255.06433,0.31731732) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | low | View Spectrum | (119.048,1.0);(120.054,0.044);(121.027,0.05);(121.057,0.044);(135.008,0.621);(135.051,0.056);(136.006,0.052);(212.051,0.038);(240.074,0.036);(255.064,0.317) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (119.04737,0.06451613);(137.02336,0.30510753);(138.02908,0.02688172);(147.04254,0.15591398);(147.05327,0.07930108);(148.04721,0.03225806);(159.08273,0.02956989);(163.04451,0.03091398);(168.06371,0.02956989);(211.07527,0.03897849);(212.08537,0.02688172);(239.07597,0.08064516);(242.05154,0.02688172);(257.08246,1.0) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (119.047,0.065);(137.023,0.305);(138.029,0.027);(147.043,0.156);(147.053,0.079);(148.047,0.032);(159.083,0.03);(163.045,0.031);(168.064,0.03);(211.075,0.039);(212.085,0.027);(239.076,0.081);(242.052,0.027);(257.082,1.0) | |
| LC-MS/MS | LC-ESI-QFT | Negative | medium | View Spectrum | (50.01134,0.00003072);(50.401183,0.00006353);(50.632684,0.00007193);(50.940872,0.00007459);(51.143302,0.0000565);(51.293919,0.00003966);(51.31825,0.00006623);(51.627186,0.00004491);(51.802118,0.0000458);(52.12995,0.00002522);(52.558182,0.00004651);(52.753783,0.00005659);(52.943433,0.00002618);(53.249157,0.00007481);(53.383803,0.00002301);(53.41603,0.00002707);(54.012672,0.00005994);(54.052064,0.00004138);(54.130656,0.00003978);(54.293659,0.00006056);(54.739656,0.00002332);(54.990923,0.00003305);(55.028704,0.00002178);(55.129108,0.00003099);(55.524373,0.00005819);(55.998819,0.00005888);(56.327349,0.00005783);(56.382228,0.00002332);(56.564603,0.0000252);(56.901174,0.00002374);(57.224175,0.00004092);(57.224845,0.00004311);(57.977856,0.00002283);(58.059049,0.00003184);(58.181852,0.00007446);(58.223951,0.00002529);(58.267534,0.00004025);(58.341033,0.00002412);(58.423374,0.00003974);(58.540875,0.00004201);(58.744897,0.00007553);(59.117417,0.00006869);(59.193905,0.00003862);(59.299412,0.00006831);(59.346492,0.00006888);(59.634965,0.00006552);(59.743811,0.00007375);(60.217707,0.00002304);(60.564422,0.00002335);(60.815214,0.00006482);(61.09861,0.00004247);(61.278511,0.00006489);(61.291339,0.0000538);(61.358171,0.0000533);(61.451839,0.0000605);(62.16202,0.00004218);(62.386293,0.00014995);(62.86126,0.00003816);(63.162919,0.00004966);(63.20101,0.00002684);(63.252068,0.00005138);(63.678069,0.00002625);(65.00206,0.00018511);(65.438945,0.00003054);(65.451425,0.00004307);(65.515228,0.00003656);(65.905261,0.00002826);(65.913905,0.00006946);(66.168049,0.00005536);(66.294088,0.00006928);(66.39572,0.00005843);(66.537357,0.00007048);(66.609181,0.00006642);(67.650354,0.00005045);(67.682027,0.00004909);(67.737356,0.00005209);(68.221444,0.00002461);(69.047295,0.00007219);(69.083583,0.00003079);(69.58985,0.00002512);(69.911241,0.00008903);(69.930876,0.00004176);(70.422743,0.00004745);(71.523564,0.00006414);(72.693202,0.00005294);(73.258912,0.00005999);(74.357014,0.00002409);(74.522258,0.00002585);(75.349021,0.00005923);(75.483257,0.00007287);(75.567543,0.00004482);(75.578461,0.00005188);(76.205345,0.00003469);(76.371378,0.00005615);(76.548664,0.00008152);(77.968997,0.00005552);(78.168941,0.00002427);(79.1514,0.00005681);(79.21913,0.00003021);(79.392105,0.00006216);(79.851565,0.00002131);(79.912982,0.00006577);(79.956106,0.00003253);(80.023145,0.00005256);(80.370218,0.00003516);(80.405798,0.00002415);(80.638929,0.00008567);(80.688684,0.00003004);(81.103555,0.00002526);(81.158967,0.00006752);(81.200125,0.0000227);(81.351969,0.00005597);(81.663661,0.00005732);(81.930551,0.00005842);(82.022543,0.00006957);(82.381241,0.00002984);(82.39092,0.00002718);(83.120938,0.00002807);(83.21307,0.00003584);(83.973128,0.00003708);(84.516497,0.00006956);(84.632613,0.000062);(84.981425,0.00007488);(85.03227,0.00007162);(85.144988,0.00006859);(85.174489,0.00006586);(85.904002,0.00005025);(85.965707,0.00002736);(86.535121,0.00002703);(86.70238,0.00008156);(86.831128,0.00002621);(86.950831,0.00002781);(87.649963,0.00005711);(87.655739,0.00004458);(88.121287,0.00003455);(88.267904,0.000042);(88.276827,0.00002392);(88.880279,0.00004349);(90.640724,0.0000669);(91.017668,0.09113209);(91.400041,0.00002589);(91.423591,0.0000532);(91.479813,0.00002858);(91.734455,0.00003676);(91.984144,0.00002977);(92.020998,0.00448032);(92.407596,0.00007444);(93.033267,0.00220807);(93.743423,0.00005456);(93.758439,0.00005716);(94.129073,0.00005556);(95.993962,0.0000576);(96.138084,0.00002667);(96.45314,0.0000385);(97.222505,0.00004383);(98.635777,0.00005798);(99.790025,0.00004613);(100.312379,0.00009883);(100.548546,0.00003287);(102.709495,0.00004887);(102.903158,0.00004698);(103.073766,0.00003838);(104.194737,0.00004432);(105.761758,0.00080234);(107.848588,0.00005925);(108.505654,0.00005442);(109.028164,0.00070138);(109.69263,0.00003309);(109.770212,0.00007006);(111.54994,0.00005851);(111.58801,0.00006031);(111.858771,0.00002394);(111.971928,0.00004463);(112.810413,0.00009853);(113.80851,0.00002674);(113.995725,0.00002861);(114.014257,0.00004384);(114.632803,0.00007279);(114.757683,0.00006092);(114.847291,0.00007275);(114.964476,0.00006421);(115.800204,0.00004375);(115.95486,0.00002579);(118.146873,0.00004421);(118.172256,0.00004968);(119.049038,1.0);(119.127712,0.00002756);(119.40781,0.00008642);(119.802724,0.00006235);(119.907881,0.00005708);(120.05234,0.08045238);(121.055565,0.00015793);(121.274971,0.0000478);(122.098674,0.00007018);(123.162481,0.00007463);(123.419092,0.0000683);(123.502115,0.00005204);(124.784997,0.00004151);(124.797387,0.00007441);(125.598528,0.00005421);(125.659449,0.00004621);(125.860869,0.00006428);(126.938275,0.00006612);(127.53087,0.00005554);(127.600151,0.00007738);(128.277868,0.00006207);(128.572583,0.0000252);(129.03741,0.00007013);(130.84152,0.00002928);(131.004579,0.0000273);(133.257423,0.00007363);(133.978107,0.00008754);(134.380719,0.00007727);(134.623872,0.00006684);(135.007689,0.83568553);(136.011004,0.05739815);(136.645966,0.00002745);(137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| |
| LC-MS/MS | LC-ESI-QFT | Positive | medium | View Spectrum | (50.380064,0.00013592);(52.073349,0.00012541);(52.64007,0.00009887);(53.939823,0.00065137);(54.38969,0.00014612);(54.413394,0.00009505);(54.944517,0.00012447);(54.986499,0.00110605);(55.40202,0.00009544);(55.935161,0.02387947);(55.957944,0.00017446);(56.360612,0.00010535);(56.362137,0.00009357);(56.578816,0.00010152);(56.676517,0.00012131);(56.942996,0.00097513);(56.96556,0.01365036);(57.07062,0.00208002);(57.274392,0.00012158);(57.607687,0.00015223);(57.738637,0.00011549);(58.041371,0.00009433);(58.053371,0.00018862);(58.065877,0.0106407);(58.847822,0.00009786);(59.464255,0.00010915);(59.832482,0.00013711);(60.081492,0.00264427);(60.136546,0.00010537);(60.290127,0.00009414);(60.528498,0.00014003);(60.576909,0.00009408);(60.642622,0.00010512);(61.011384,0.12021606);(61.224794,0.00012835);(61.322665,0.0000972);(62.014696,0.00038068);(62.019213,0.06053025);(62.021022,0.00034404);(62.060746,0.00127506);(62.265178,0.00015381);(62.451066,0.00010332);(63.007146,0.00090923);(63.022565,0.00040806);(63.027006,0.01101812);(64.014967,0.0010604);(64.106827,0.00014401);(64.601097,0.00014718);(64.988913,0.0000972);(66.482259,0.00010231);(66.751542,0.00011488);(68.413371,0.00013878);(69.015568,0.00013452);(69.934646,0.00441642);(69.950707,0.00136916);(70.065748,0.00020333);(70.412622,0.00010587);(70.939707,0.0001027);(70.942484,0.0017903);(70.954862,0.00018233);(70.958574,0.00115688);(71.086159,0.00082845);(71.929977,0.06863566);(71.952676,0.00022198);(72.116225,0.00013507);(72.693377,0.00013528);(72.937792,0.0377152);(72.939929,0.00013838);(73.945626,0.00227461);(74.155273,0.00009505);(74.638247,0.00012278);(74.953441,0.00264055);(75.977454,0.00013569);(76.900636,0.00010149);(76.983853,0.00014831);(77.194572,0.00013244);(77.43595,0.00010729);(78.014028,0.00123085);(79.021867,0.02701462);(79.627249,0.00014399);(80.375695,0.000131);(82.307498,0.00014287);(83.753269,0.00014201);(84.57058,0.00009824);(85.040216,0.00010706);(85.911817,0.00034994);(87.578173,0.00010962);(87.907017,0.01801169);(87.94505,0.00081585);(88.914793,0.00337884);(88.952923,0.00315222);(88.969059,0.00009347);(89.060276,0.0267031);(89.830168,0.00009987);(89.846315,0.00011337);(89.940407,0.0330305);(90.063511,0.00029103);(90.09175,0.00018413);(90.185274,0.00013489);(90.948214,0.04302054);(91.321023,0.00009794);(91.95174,0.00014873);(92.657296,0.00014944);(93.07025,0.00009957);(95.034887,0.00013672);(95.086057,0.00050503);(95.778408,0.00014438);(96.135149,0.00010995);(98.618069,0.00013605);(98.97577,1.0);(99.3472,0.00010994);(99.979098,0.08632521);(100.952823,0.00012438);(100.971769,0.02474211);(100.979893,0.01528452);(101.003643,0.04267936);(101.200816,0.00009728);(101.940303,0.00011646);(101.950236,0.12086737);(101.971812,0.0030618);(102.930541,0.00129662);(102.948095,0.00912209);(102.968545,0.03545214);(102.999284,0.00034404);(103.29883,0.00010287);(103.922081,0.00464706);(104.107397,0.01270336);(104.963682,0.00080472);(105.917402,0.04055085);(105.935117,0.00236413);(105.971427,0.00015624);(106.468244,0.00013943);(106.925178,0.0008404);(107.085804,0.00089331);(107.950786,0.01126068);(107.970508,0.00016863);(108.958551,0.00547617);(110.501659,0.00010896);(110.846414,0.00016763);(112.413516,0.00014106);(113.525497,0.00015541);(113.750437,0.00014006);(114.301673,0.0001268);(114.948384,0.00028393);(115.921964,0.00202679);(115.955792,0.00014524);(115.966502,0.00015109);(116.00553,0.00031132);(116.064478,0.00012674);(116.605275,0.00010256);(116.909419,0.0089354);(116.929826,0.00019689);(116.986101,0.43066689);(117.917271,0.01958649);(117.934864,0.00014474);(117.976627,0.00027405);(117.989441,0.03735366);(118.600481,0.00010385);(118.925049,0.01327328);(118.942752,0.01024658);(118.947403,0.00019955);(118.982056,0.00996693);(118.990287,0.00679484);(119.001313,0.02261612);(119.624609,0.00013445);(119.919096,0.00057729);(119.932844,0.00270902);(119.960611,0.03594663);(119.98245,0.00036834);(120.267703,0.00014141);(120.77371,0.00015504);(120.940668,0.0095389);(120.958429,0.00116716);(120.978862,0.01351663);(121.028478,0.00015725);(123.044397,0.00020629);(123.116951,0.00290027);(123.927696,0.00602172);(124.935462,0.00047174);(124.999851,0.00030774);(125.961102,0.00467707);(127.416637,0.00011409);(129.36055,0.00013645);(130.347422,0.00015608);(130.506624,0.00023302);(130.805332,0.00010274);(131.001601,0.01158148);(131.021134,0.00011715);(131.857999,0.00010066);(131.952982,0.0003988);(132.924415,0.0070171);(132.958736,0.00435115);(133.085935,0.01113842);(133.912003,0.00038666);(133.932292,0.00290213);(133.948378,0.00886641);(133.959303,0.0007103);(134.919763,0.09799327);(134.940244,0.00011);(134.956165,0.11542827);(134.978804,0.00361017);(134.996413,0.0913424);(135.137212,0.00009319);(135.927573,0.02459328);(135.948526,0.00075714);(135.956137,0.00017077);(135.999758,0.00789056);(136.935386,0.0044854);(136.95275,0.00322408);(136.99214,0.00033387);(137.001029,0.00013992);(137.011683,0.1434141);(137.023277,0.03585183);(137.943181,0.00863225);(137.970933,0.00979766);(138.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| |
| LC-MS/MS | LC-ESI-QFT | Negative | high | View Spectrum | (50.211081,0.00007588);(50.666908,0.00003607);(50.897185,0.00007774);(51.008448,0.0000287);(51.247307,0.00003006);(51.646558,0.00009879);(51.794493,0.00004961);(51.876268,0.00004558);(52.030864,0.00006744);(52.072396,0.00003218);(52.467974,0.00004964);(52.520461,0.00012152);(52.698146,0.00003385);(52.742246,0.00005102);(52.859047,0.00010966);(52.932023,0.00004564);(53.320301,0.00003577);(54.095123,0.00003611);(54.308624,0.00004874);(54.497098,0.0001044);(54.525545,0.00005388);(54.541515,0.00003377);(54.665302,0.0001138);(54.721926,0.00007702);(54.767963,0.00010728);(54.893927,0.00003001);(55.273815,0.00004627);(55.391942,0.00004476);(55.404126,0.00006664);(55.603788,0.00003989);(55.682792,0.0001215);(56.054175,0.00004749);(56.087548,0.00002999);(56.301321,0.0000523);(56.397795,0.00009035);(56.670529,0.0000858);(56.724995,0.00003381);(56.777839,0.00009048);(57.176408,0.00009099);(57.202489,0.00003616);(57.378837,0.00006746);(57.477921,0.00003414);(57.490295,0.00011905);(57.972199,0.00006527);(58.124665,0.00006005);(58.485588,0.00005239);(58.783488,0.00009778);(58.885978,0.00003463);(59.13548,0.00003395);(59.330202,0.00010573);(59.940986,0.00010461);(59.94293,0.00010142);(60.14082,0.00008387);(60.189914,0.00003228);(60.333804,0.00004531);(60.427019,0.00003152);(60.609553,0.00003214);(61.297268,0.0000298);(62.282659,0.00010299);(62.385275,0.00040315);(62.431274,0.00004691);(62.457697,0.00004197);(62.559482,0.00004495);(62.827259,0.00004314);(62.966783,0.0001189);(63.357029,0.00010641);(63.55727,0.00004823);(64.153548,0.00007795);(64.488311,0.00003402);(64.747287,0.00009329);(65.206866,0.00006956);(65.222595,0.00005256);(65.631261,0.00007649);(66.188538,0.00009106);(66.217182,0.00004839);(66.302329,0.00003019);(66.601635,0.00009338);(66.625436,0.00004889);(66.846951,0.00010642);(67.049796,0.00007063);(67.118237,0.00007111);(67.345316,0.00004849);(67.585806,0.00008634);(68.949124,0.0000572);(69.088362,0.00003385);(69.298654,0.00007011);(70.147618,0.00010327);(70.507037,0.00011177);(71.085665,0.00004669);(71.600599,0.0001057);(72.230514,0.00006637);(72.543317,0.00005552);(73.763335,0.00011107);(73.830793,0.00002908);(74.79749,0.0000796);(75.631725,0.00007268);(75.67163,0.00014273);(75.728143,0.00003436);(76.795529,0.00007272);(76.870386,0.00004882);(76.927977,0.00010725);(77.379383,0.00003324);(77.447119,0.00005383);(77.86307,0.00010455);(78.141137,0.00009509);(78.388738,0.00003239);(78.791551,0.00003982);(78.894117,0.00011496);(78.977444,0.00011696);(79.061588,0.00008932);(79.064869,0.00011838);(79.466513,0.00005469);(79.487006,0.00004469);(79.528529,0.00005258);(79.956033,0.00009955);(81.014377,0.00009431);(81.937701,0.0001272);(82.00188,0.0000317);(82.336156,0.00004982);(82.808296,0.00007039);(83.063082,0.00003711);(83.519682,0.00006908);(83.638233,0.0001255);(84.107645,0.00004948);(84.18463,0.00005422);(84.294707,0.0000504);(84.696321,0.00004705);(85.145574,0.00010696);(85.343083,0.0000466);(85.548344,0.00003787);(85.72186,0.00005122);(87.013359,0.00004133);(87.208083,0.00004307);(87.399851,0.0001055);(87.506186,0.00003713);(88.17976,0.000029);(88.209491,0.00009747);(88.43956,0.00003827);(88.907898,0.00003829);(89.528954,0.00006085);(89.701854,0.00010439);(90.201172,0.00007699);(90.26843,0.00008794);(90.385679,0.0000651);(90.447033,0.00003854);(90.552522,0.00009693);(90.56716,0.00010242);(90.674092,0.00012836);(91.01768,0.17334629);(92.020997,0.00943986);(93.033318,0.0011541);(93.066731,0.00005228);(93.496299,0.00003262);(93.526849,0.00005029);(93.67227,0.00003835);(94.056027,0.00004626);(95.332134,0.00009183);(95.361359,0.00006196);(95.39433,0.00008654);(95.989438,0.00004073);(96.360206,0.00004785);(96.751324,0.00010641);(97.142652,0.00006313);(99.295776,0.00004015);(99.365581,0.00012546);(99.460269,0.00003527);(100.680724,0.00003362);(100.699502,0.00003558);(100.721874,0.00011324);(100.937195,0.00010846);(101.005966,0.00006058);(101.05258,0.00003744);(101.296982,0.00003037);(101.555338,0.00003449);(101.614593,0.00005143);(103.959486,0.00006274);(104.805658,0.00004631);(105.259297,0.00008667);(105.312273,0.0001194);(105.327243,0.00005653);(105.761747,0.0002923);(107.05006,0.00005322);(108.627663,0.0000595);(108.793803,0.00011057);(108.946813,0.00005844);(109.028139,0.00033173);(109.064663,0.00004084);(110.946003,0.00007839);(111.151385,0.00005335);(113.240092,0.00004889);(113.687885,0.00003707);(114.013544,0.00005169);(115.033843,0.00003723);(115.083678,0.00005416);(115.752013,0.00005952);(117.033074,0.00012126);(117.539403,0.00010365);(118.081926,0.00007349);(119.023824,0.0002227);(119.041225,0.00049702);(119.049035,1.0);(119.072368,0.00397974);(119.704724,0.00005472);(120.041909,0.00006886);(120.052391,0.07862929);(120.057067,0.0004635);(120.083643,0.00003731);(121.052817,0.00013348);(122.746978,0.00011335);(122.965227,0.00006287);(126.018925,0.00006019);(126.231042,0.00019588);(126.371803,0.00007799);(128.69987,0.00004431);(130.625101,0.00011404);(131.501837,0.00003703);(133.626128,0.00007007);(133.812665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| |
| LC-MS/MS | LC-ESI-QFT | Negative | high | View Spectrum | (50.344324,0.00005795);(50.381533,0.00004206);(50.665918,0.00003225);(50.727367,0.00004025);(50.874513,0.00006327);(50.904465,0.00006156);(51.308466,0.00011416);(51.571297,0.00004849);(51.856478,0.00008964);(51.999264,0.00005251);(52.028079,0.00008838);(52.144419,0.00006914);(52.160891,0.00008313);(52.266817,0.00008776);(52.324064,0.00005612);(52.642712,0.00002854);(52.931065,0.00004772);(53.099909,0.00008779);(53.276889,0.00003434);(53.390931,0.00003045);(53.455064,0.00002953);(53.576018,0.00007439);(53.765224,0.00007912);(53.81634,0.00006445);(53.962003,0.00003802);(54.550248,0.00004774);(54.758718,0.00003127);(54.882288,0.00007973);(55.052984,0.00008364);(55.199073,0.0000378);(55.282664,0.0000868);(55.635522,0.00003066);(56.09822,0.00004242);(56.556787,0.0000303);(56.559133,0.00002502);(56.704037,0.00002838);(57.092238,0.00005735);(57.104768,0.00007858);(57.405718,0.00003884);(57.416465,0.00005389);(57.443834,0.00008535);(57.557808,0.00008059);(58.097252,0.00003324);(58.126768,0.00003794);(58.329529,0.00002822);(58.568227,0.00003764);(59.213179,0.00006045);(59.319074,0.00002837);(59.37175,0.00002932);(59.550942,0.00007996);(59.873787,0.00003056);(60.334519,0.00010886);(60.485284,0.00004959);(60.883093,0.00008747);(60.914894,0.00003229);(60.992122,0.00004214);(61.238086,0.00008779);(61.328711,0.0000537);(61.398945,0.00003663);(61.486285,0.00004116);(61.843017,0.00008874);(61.854175,0.00003474);(62.006764,0.00129545);(62.007752,0.00211486);(62.010191,0.00036842);(62.011739,0.00012154);(62.173141,0.00004684);(62.339421,0.00009905);(62.342434,0.00007629);(62.406698,0.00005261);(62.517199,0.00006594);(63.520116,0.00006562);(63.958162,0.00005496);(63.992045,0.00003262);(64.254299,0.00009306);(64.403538,0.00005372);(64.510509,0.00006979);(64.602091,0.00005318);(64.689196,0.00009888);(64.825865,0.00003664);(65.001955,0.00488173);(65.038364,0.00012882);(65.649488,0.0000825);(66.27053,0.00004128);(66.303449,0.00004251);(66.368147,0.00007059);(66.388809,0.00005729);(66.709724,0.00008603);(67.017609,0.00026298);(67.064503,0.00008925);(68.011112,0.00007944);(68.218851,0.00005193);(68.297739,0.00003887);(68.62454,0.00006238);(68.887049,0.00003549);(69.089201,0.0000428);(69.672532,0.00006377);(69.880097,0.00003857);(70.232837,0.00005618);(70.846771,0.00006075);(71.179938,0.00004161);(71.413947,0.00006698);(71.550374,0.0000558);(71.648102,0.00003517);(71.768483,0.00003793);(71.800744,0.00005388);(72.478385,0.00003772);(73.102124,0.00003253);(73.453825,0.00005509);(74.6543,0.00005112);(74.720198,0.00002979);(74.73267,0.00009218);(75.516657,0.00003113);(76.991036,0.00004609);(77.184495,0.00011002);(77.29875,0.00008487);(77.57716,0.00006828);(77.891009,0.00005326);(78.08477,0.0000985);(78.813728,0.00003362);(79.956077,0.00069569);(80.352054,0.00008525);(80.718271,0.00009275);(81.235426,0.00006409);(81.36537,0.00004744);(81.707305,0.00009261);(82.82528,0.00006239);(83.034864,0.00003162);(83.692023,0.00004798);(84.091449,0.00002935);(84.671511,0.00003186);(84.997943,0.00005505);(85.718719,0.00010426);(86.765517,0.0000383);(86.971933,0.00004506);(87.55016,0.00008977);(87.624894,0.00004946);(87.819593,0.00006379);(88.182597,0.00005343);(89.022049,0.00004938);(89.061686,0.00003946);(89.106047,0.00006046);(90.175233,0.00004571);(91.001833,0.00030192);(91.017678,0.26003897);(91.033918,0.00017487);(91.054045,0.00039961);(91.185065,0.00005269);(91.281123,0.00004074);(91.75429,0.00008987);(91.974195,0.00003327);(92.020982,0.01547842);(92.846938,0.0000907);(93.033307,0.00761821);(94.706716,0.00002933);(95.183811,0.00009899);(95.808479,0.00004761);(96.04387,0.00005064);(98.104082,0.00006607);(98.435305,0.0000495);(98.543697,0.00004137);(98.768857,0.00003838);(100.350858,0.00004542);(100.945799,0.0000517);(101.347974,0.00005021);(101.875963,0.00006577);(102.302743,0.00004656);(102.93781,0.00003346);(103.241548,0.00004661);(103.279658,0.00004168);(103.425778,0.00006337);(103.556293,0.00004815);(104.662848,0.00004013);(104.814676,0.00003005);(104.909882,0.0001027);(105.171422,0.0000672);(105.932599,0.0000498);(106.151297,0.00005608);(106.165933,0.00005004);(106.26604,0.00006749);(107.012622,0.0011006);(107.811654,0.00006649);(108.110903,0.00005623);(109.028071,0.00004023);(109.84563,0.00005546);(110.106803,0.00005237);(110.35261,0.00005685);(110.454703,0.0000672);(110.686712,0.00005821);(111.720155,0.00009876);(111.76232,0.00009583);(112.40769,0.00010057);(112.99873,0.00003374);(114.002155,0.00004247);(114.318073,0.00003376);(114.515026,0.00006014);(114.594198,0.00010409);(114.683045,0.00002795);(114.991598,0.0000901);(115.208268,0.00011292);(115.314668,0.00003947);(116.435049,0.0000605);(116.935768,0.00006573);(117.003922,0.00007094);(117.033458,0.00094564);(117.951772,0.00004846);(118.383495,0.00009128);(118.412538,0.00004876);(118.692267,0.00012819);(119.005618,0.00011294);(119.025449,0.00290468);(119.041236,0.00014594);(119.049048,1.0);(119.073812,0.00100988);(119.937942,0.00006913);(120.052407,0.08113502);(120.58237,0.00006696);(120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| |
| LC-MS/MS | LC-ESI-QFT | Positive | high | View Spectrum | (50.019173,0.00011188);(50.124622,0.00010879);(50.291479,0.00015284);(50.49765,0.00012155);(50.509959,0.00009196);(50.675944,0.00014035);(50.819001,0.00015827);(51.023881,0.00011127);(51.179156,0.00011301);(51.347172,0.00020221);(51.353808,0.00012184);(51.504537,0.00013022);(51.973814,0.00017126);(52.147927,0.00015228);(52.520684,0.00011485);(52.609523,0.00012591);(52.796206,0.00012737);(52.85248,0.00013121);(53.690124,0.00011164);(54.422594,0.00011659);(54.549586,0.00010476);(54.690437,0.00009823);(54.789601,0.00015544);(54.804237,0.0001512);(54.869552,0.00017791);(54.986446,0.00062452);(55.41234,0.00013073);(55.617425,0.00013699);(55.935148,0.01297115);(56.381812,0.00015226);(56.444647,0.00016793);(56.449489,0.00009306);(56.549919,0.00017403);(56.63577,0.00009368);(56.762123,0.000086);(56.8559,0.00013692);(56.858354,0.00008568);(56.943041,0.00038962);(56.965513,0.02063813);(56.986028,0.00014423);(57.070645,0.00112252);(57.521843,0.00011142);(57.715338,0.00009001);(57.973453,0.00017235);(58.052377,0.00009616);(58.065861,0.00269275);(58.191855,0.00007892);(58.689361,0.00016622);(58.726547,0.0001936);(59.000864,0.00012348);(59.00811,0.00013603);(59.186808,0.00008599);(59.273124,0.00009561);(59.278803,0.00014098);(59.345559,0.00008312);(59.541819,0.00013732);(60.081502,0.00295458);(60.201635,0.0001461);(60.483649,0.0001446);(60.614834,0.00012221);(60.764532,0.00020097);(61.01137,0.06291763);(61.302086,0.00019417);(61.758409,0.00011473);(62.019195,0.03499993);(62.060739,0.00012632);(62.226085,0.00013672);(62.379837,0.00009567);(62.877138,0.00016642);(63.007182,0.00041614);(63.027016,0.00292726);(63.365309,0.00008592);(64.014973,0.00084559);(64.175826,0.00014455);(64.449988,0.00014997);(65.509586,0.00010815);(65.901383,0.00007896);(66.119884,0.00010443);(66.147107,0.00013858);(66.381053,0.00020948);(67.039098,0.0000988);(67.178657,0.00010275);(67.249923,0.00010937);(67.510718,0.00008159);(67.550914,0.00012185);(67.861028,0.00011953);(67.957182,0.00007982);(68.763479,0.00014905);(69.08984,0.0001096);(69.934628,0.00031018);(69.950744,0.00010694);(70.323125,0.00011236);(70.398582,0.0001241);(70.729665,0.00015837);(70.942441,0.00040024);(70.981065,0.00010078);(71.086199,0.00015206);(71.169383,0.0001225);(71.929968,0.03447623);(71.932079,0.00013522);(71.952533,0.00228469);(72.117114,0.00050575);(72.561594,0.00019794);(72.618949,0.00013245);(72.76567,0.00009339);(72.937781,0.02344421);(73.008709,0.00011056);(73.344316,0.00009577);(73.408305,0.0001765);(73.477684,0.00009866);(73.934793,0.000084);(73.945704,0.00043817);(74.647432,0.00008719);(74.757992,0.00022474);(74.95324,0.00021182);(74.985611,0.00015057);(75.467923,0.00015309);(75.7156,0.00014361);(76.382751,0.00016043);(76.758499,0.00014882);(76.782295,0.00016069);(76.862266,0.00010991);(77.6047,0.00012146);(78.008813,0.00010994);(78.014016,0.00008421);(78.276947,0.00011656);(78.828579,0.00020466);(79.021846,0.01119757);(79.388587,0.00015232);(79.733909,0.00013831);(79.796095,0.0001452);(80.378764,0.00008784);(82.479223,0.0001979);(83.012076,0.00011618);(83.154393,0.00008997);(83.307653,0.00013369);(83.685318,0.0001071);(84.15175,0.00008957);(84.591216,0.00015412);(85.612057,0.00008974);(85.792995,0.00017817);(86.834155,0.00014392);(87.390338,0.00016433);(87.393419,0.00014622);(87.907005,0.00929346);(88.069361,0.00014316);(88.505795,0.00009315);(88.852783,0.00014906);(88.914751,0.0007211);(88.952935,0.00039003);(89.060287,0.00321057);(89.940389,0.01573998);(90.031846,0.00010905);(90.524632,0.00013283);(90.948234,0.02227896);(91.167685,0.00017664);(91.331817,0.00011898);(91.409248,0.00010752);(91.423191,0.00014631);(91.454272,0.00010217);(91.673979,0.00011896);(91.92142,0.00016539);(91.992481,0.000107);(92.098682,0.00011312);(92.108607,0.00012006);(92.415084,0.00021928);(92.463831,0.00013126);(92.512862,0.00012313);(93.104438,0.00011593);(93.314051,0.00012047);(93.510393,0.00013289);(95.153484,0.0001779);(95.17318,0.00011326);(95.468092,0.0001368);(95.999093,0.00008912);(96.998214,0.0001126);(98.025929,0.00013194);(98.703781,0.00017737);(98.81774,0.0001654);(98.969888,0.00018013);(98.975767,1.0);(99.318463,0.0000902);(99.979091,0.0889937);(100.083863,0.00012934);(100.708396,0.00009495);(100.864735,0.00009703);(100.971758,0.02646114);(100.979896,0.0161901);(101.003596,0.00266039);(101.589505,0.00015553);(101.798068,0.00013111);(101.940424,0.00012028);(101.950242,0.17481455);(101.971883,0.00336202);(102.075429,0.00013305);(102.792761,0.00012399);(102.914917,0.00018382);(102.930447,0.00018617);(102.948103,0.00343696);(102.968567,0.03432028);(103.167003,0.00009127);(103.38631,0.00013443);(103.465502,0.00008068);(103.882369,0.0002179);(103.922098,0.00063375);(104.107392,0.00109412);(105.148876,0.00013605);(105.917377,0.02346525);(105.935326,0.00015208);(105.971518,0.00009295);(106.04296,0.00010715);(106.107207,0.00024566);(107.086003,0.00008691);(107.540326,0.00010141);(107.950908,0.00109926);(108.0165,0.00027123);(108.9586,0.00071135);(109.916045,0.00012235);(110.30418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| |
| LC-MS/MS | LC-ESI-QFT | Positive | high | View Spectrum | (50.001532,0.00015917);(50.334439,0.00010304);(50.627928,0.00010467);(50.836294,0.00014968);(51.003903,0.00015997);(51.026779,0.00014094);(51.379933,0.00010684);(51.433518,0.00007802);(51.737229,0.00008496);(51.909759,0.00009199);(51.940692,0.00024117);(52.079825,0.00009672);(52.13619,0.00013641);(52.354749,0.0000922);(52.581941,0.00011342);(52.690941,0.00008938);(52.762272,0.00019428);(52.770765,0.00010367);(52.77895,0.00012663);(52.794806,0.00010686);(52.924577,0.00010104);(53.265075,0.0000713);(53.678949,0.00011919);(53.704599,0.00007079);(53.939861,0.00058096);(53.983145,0.00010358);(54.027723,0.00013889);(54.234695,0.00008953);(54.727973,0.00009213);(54.955782,0.00016436);(54.986483,0.00068662);(55.147821,0.00008777);(55.505574,0.00007866);(55.610298,0.00011628);(55.65643,0.00010872);(55.935151,0.03009738);(56.433025,0.00011276);(56.942983,0.00594779);(56.965532,0.14170697);(56.975271,0.00007189);(57.070646,0.00268194);(57.668497,0.00014199);(57.723175,0.00007392);(57.901097,0.00013991);(57.935721,0.00012177);(57.970676,0.00016529);(58.032431,0.00011279);(58.065886,0.00288445);(58.275503,0.00011364);(58.404703,0.00012645);(58.52102,0.00018597);(58.961501,0.00126758);(59.021621,0.00012418);(59.128854,0.00012293);(59.233935,0.00013991);(59.393672,0.00011052);(59.801736,0.00013494);(60.021052,0.00015558);(60.081511,0.01094203);(60.140222,0.0001207);(60.149615,0.00012411);(60.418694,0.0001748);(60.581174,0.00015656);(60.632646,0.00010113);(60.958412,0.00235693);(61.011378,0.08741163);(61.604365,0.00009139);(62.010528,0.00009806);(62.019207,0.03350684);(62.021026,0.0001166);(62.467247,0.00010606);(62.788456,0.00017725);(62.815376,0.00026805);(63.007183,0.00104309);(63.027023,0.00313612);(63.068795,0.00013978);(63.101457,0.00020232);(63.145161,0.00013585);(63.54587,0.00009826);(63.894337,0.00015791);(64.015007,0.00081152);(64.710745,0.00015049);(64.793725,0.00020369);(65.866075,0.0001037);(66.230041,0.00009017);(66.309727,0.0000895);(66.830943,0.00012824);(67.392017,0.00015283);(67.714035,0.00015769);(67.921475,0.00010495);(67.935579,0.00029984);(68.007697,0.00017674);(68.805093,0.00011865);(68.954928,0.00017419);(69.106196,0.00009996);(69.405185,0.00007974);(69.671008,0.00010608);(69.876613,0.00011801);(69.934626,0.00073999);(69.948484,0.00014514);(69.950778,0.00041487);(69.95533,0.00007349);(70.13247,0.00013668);(70.748707,0.00009934);(70.942458,0.0023138);(70.958537,0.00995524);(70.981072,0.00143724);(71.036372,0.00007074);(71.086154,0.00012501);(71.182669,0.00015431);(71.646212,0.00045438);(71.649043,0.00231257);(71.693918,0.000162);(71.929966,0.03640927);(71.952528,0.02764865);(72.038365,0.00011076);(72.041349,0.00016462);(72.203452,0.00011332);(72.459728,0.0001158);(72.546549,0.00019405);(72.622494,0.0001072);(72.937787,0.05249288);(73.561899,0.00019901);(73.710006,0.00016251);(73.851287,0.00014083);(73.945618,0.00177451);(74.12122,0.00010674);(74.696351,0.00011613);(74.902668,0.00011311);(74.9534,0.00034281);(74.976082,0.0001902);(74.994328,0.00018125);(75.502098,0.00018721);(75.697637,0.0000723);(75.847777,0.00007703);(76.436959,0.00018811);(76.678783,0.00013565);(77.286616,0.00012455);(77.618982,0.00007654);(78.013971,0.00020614);(78.540961,0.00014183);(78.707941,0.0001407);(78.756217,0.00008957);(78.906528,0.00013051);(79.021845,0.03043346);(79.041989,0.00007974);(79.239791,0.00015527);(79.639746,0.00012334);(79.72015,0.00007406);(79.913912,0.00008936);(79.989031,0.00009912);(80.294493,0.00009795);(80.630018,0.00010485);(81.03412,0.0004968);(81.093031,0.00009564);(81.210092,0.00014584);(81.380835,0.00015671);(81.613212,0.00014578);(82.140568,0.0001506);(82.356116,0.00009855);(82.52739,0.00017799);(82.928079,0.00016484);(83.327603,0.00017748);(83.709902,0.00010085);(83.846618,0.0002102);(83.893232,0.00008657);(84.177824,0.00011978);(85.066996,0.00007317);(85.149117,0.00007948);(85.501522,0.00016478);(85.911912,0.00014616);(86.097038,0.0001428);(86.828864,0.00011403);(86.953502,0.00009153);(87.800195,0.00007951);(87.907012,0.01783195);(88.121219,0.00009582);(88.161229,0.00008365);(88.454376,0.00008272);(88.499676,0.00007774);(88.847605,0.00021838);(88.914852,0.00265226);(88.952875,0.00256646);(88.969054,0.00023077);(89.017162,0.00012889);(89.060245,0.00022569);(89.409424,0.00007645);(89.689307,0.00013383);(89.940386,0.01551493);(90.948197,0.03982611);(91.054713,0.00094992);(91.477941,0.00019179);(92.428849,0.00011345);(92.683824,0.00013936);(92.72301,0.00016023);(93.57494,0.00010392);(93.636574,0.00012143);(93.826184,0.00008209);(94.782243,0.00014388);(94.82092,0.00011334);(95.086432,0.00012311);(95.334452,0.00011228);(95.432971,0.00007989);(95.547261,0.00013238);(95.587822,0.00008704);(95.964304,0.00016859);(97.010019,0.00017315);(97.255039,0.00007401);(97.403551,0.00021036);(97.793734,0.00014873);(97.820038,0.00012959);(97.835688,0.00012021);(97.92284,0.00010339);(98.969645,0.00040644);(98.975765,1.0);(99.084986,0.00007138);(99.246335,0.00040783);(99.97908,0.09107239);(99.982431,0.00138578);(100.031679,0.00007585);(100.22112,0.00013774);(100.341795,0.00010604);(100.392961,0.00011379);(100.704381,0.0001129);(100.711774,0.00008325);(100.971759,0.02687806);(100.979907,0.01586232);(101.061337,0.00013968);(101.950225,0.23869398);(101.971826,0.00290684);(102.4184,0.00008021);(102.6011,0.00019196);(102.914992,0.00044619);(102.930347,0.00309641);(102.94807,0.00179791);(102.968559,0.03491665);(103.017463,0.0000988);(103.829098,0.00010546);(103.878549,0.00013351);(103.922115,0.00068382);(103.978101,0.00019545);(104.107447,0.00014516);(104.131451,0.00010831);(104.333106,0.00011121);(104.467661,0.0001541);(104.753052,0.00009401);(104.963807,0.00049165);(105.917361,0.01585783);(105.935121,0.00040434);(105.955773,0.00016163);(105.97137,0.00007398);(106.33386,0.00012054);(106.623428,0.00011225);(106.92515,0.00097747);(107.195444,0.00008057);(107.528368,0.00017891);(107.950758,0.00239751);(108.016809,0.00048425);(108.406312,0.00012795);(108.958579,0.00218552);(110.060989,0.00017594);(110.533282,0.00012472);(111.03307,0.00010864);(111.308333,0.00008137);(113.215672,0.00015466);(113.679083,0.00007568);(114.458676,0.00008869);(114.726612,0.00014659);(114.789361,0.00007877);(114.877118,0.00008044);(116.88499,0.0000799);(116.909366,0.00201436);(116.929761,0.00510571);(116.986109,0.47286621);(117.033314,0.0001148);(117.917232,0.00451505);(117.934745,0.0000802);(117.989423,0.04302503);(118.156282,0.0000913);(118.727862,0.00017665);(118.925064,0.05056512);(118.942756,0.00048783);(118.982122,0.01251211);(118.990373,0.00769891);(119.001291,0.03947609);(119.018728,0.00016916);(119.049327,0.00145492);(119.91901,0.0006414);(119.960571,0.07055966);(119.982227,0.00091669);(120.378282,0.0001468);(120.940633,0.02135503);(120.979024,0.01741814);(121.102459,0.00015517);(121.157878,0.00010479);(121.288848,0.00012237);(121.541912,0.0001792);(121.988583,0.00133006);(122.043456,0.00017638);(123.927766,0.00043103);(124.935854,0.00079275);(125.043947,0.00011886);(125.128918,0.00012762);(126.096325,0.00010819);(126.100418,0.00010145);(126.17708,0.00014068);(126.581111,0.00017651);(128.876235,0.00011619);(130.930296,0.00012239);(131.001576,0.01210147);(132.958182,0.01502246);(133.162479,0.00010478);(133.866741,0.00012718);(133.932398,0.00010742);(133.948356,0.00142611);(133.976064,0.00061247);(133.988185,0.00646493);(134.919768,0.00855547);(134.940212,0.00148538);(134.956131,0.04969901);(134.978794,0.00048293);(134.996425,0.10993445);(135.050153,0.00014915);(135.757671,0.00012045);(135.927527,0.00612832);(135.999809,0.00948573);(136.040774,0.00019832);(136.070728,0.00017752);(136.257498,0.00016063);(136.476755,0.00008863);(136.67253,0.00009198);(136.838942,0.000156);(136.935393,0.02073248);(136.992295,0.00027273);(137.00161,0.00053212);(137.0117,0.2817165);(137.023268,0.0170534);(137.898718,0.00007202);(137.928749,0.0000852);(137.970978,0.01977836);(138.012053,0.00008001);(138.257025,0.00021116);(138.950955,0.00452563);(138.990764,0.02015758);(139.046707,0.00018009);(141.722128,0.00011877);(143.439346,0.0002322);(146.38578,0.00007965);(147.044123,0.00063422);(148.956126,0.00079022);(148.971682,0.02251891);(149.012129,0.00378655);(149.783722,0.00007939);(150.235198,0.00017254);(150.951036,0.03932081);(150.968756,0.01248677);(151.02732,0.00443151);(151.148807,0.00011785);(151.447326,0.00009113);(151.951186,0.00015395);(151.95897,0.00212844);(151.987357,0.0000972);(151.998702,0.10636819);(152.444659,0.00176717);(152.723734,0.00017424);(152.930051,0.0002465);(152.96669,0.02152514);(152.989614,0.00017753);(153.006842,0.00580038);(153.938087,0.00182779);(153.959148,0.00010113);(154.109031,0.00013917);(155.022124,0.09531115);(155.463345,0.00011807);(155.845,0.00007124);(155.981279,0.0006768);(157.001463,0.00269651);(158.007798,0.00011905);(158.032977,0.00015067);(158.367667,0.00013213);(160.871547,0.00014446);(160.935331,0.00021662);(160.950698,0.00015319);(161.381374,0.00014547);(161.852399,0.00012073);(162.355826,0.00016002);(162.689555,0.00012173);(163.74674,0.00011928);(163.884785,0.00076354);(163.998727,0.00099314);(164.670052,0.00018482);(164.940551,0.00008573);(165.06985,0.0001067);(165.938452,0.00019778);(165.960197,0.00440791);(166.014371,0.00032905);(166.512609,0.0001866);(166.982239,0.00211715);(167.698149,0.00010573);(167.762836,0.00007757);(167.953812,0.00025031);(168.961673,0.00530635);(169.037409,0.00051468);(170.001279,0.00015754);(170.009275,0.03214146);(170.348979,0.00012788);(171.134571,0.00019586);(171.446626,0.00008896);(171.481529,0.00007847);(171.574205,0.00012684);(171.845985,0.00017692);(174.107311,0.00012862);(175.127848,0.00020067);(175.322003,0.00023626);(175.366085,0.00009978);(175.915492,0.00013215);(176.989203,0.00727285);(177.124253,0.00007541);(177.938213,0.00049479);(178.657076,0.00013688);(178.946097,0.0004207);(178.984217,0.0001862);(179.022542,0.00070346);(179.359489,0.0000789);(179.697871,0.00011581);(179.963461,0.00089205);(180.240057,0.0001536);(180.521718,0.00009808);(180.943536,0.00049483);(180.961496,0.00031834);(180.983534,0.00199342);(181.15644,0.00009615);(181.352633,0.00025374);(181.89552,0.00017438);(181.936238,0.00010701);(182.122482,0.00009045);(182.950682,0.00089687);(183.970794,0.05698059);(184.940861,0.00010902);(185.964085,0.0001583);(186.222437,0.00008093);(186.554085,0.00008394);(189.204272,0.00009717);(190.199384,0.00012829);(190.314928,0.00010853);(191.570439,0.00007676);(192.784877,0.00011008);(192.961823,0.00120802);(194.999898,0.00333354);(195.948839,0.00059469);(196.933124,0.00007083);(197.24141,0.00008471);(197.974312,0.00302419);(198.088175,0.00012207);(198.608743,0.00008646);(198.954527,0.00026925);(198.994171,0.01914627);(199.391256,0.00007289);(201.017385,0.00008137);(201.257844,0.00013096);(201.981286,0.00846964);(203.026673,0.00007647);(204.054918,0.00012334);(207.733139,0.00014591);(208.242232,0.00013157);(208.290571,0.00009649);(210.07117,0.00008187);(210.387171,0.00014703);(210.972449,0.00042328);(215.186446,0.00014484);(215.425484,0.00012156);(217.005021,0.00070002);(219.761871,0.00045802);(219.771915,0.00096452);(219.785333,0.00095482);(219.798147,0.00098518);(219.807196,0.00113489);(222.339336,0.00007743);(223.619578,0.00015416);(223.647894,0.00009845);(224.264384,0.00015728);(224.996655,0.00015735);(227.38067,0.00007195);(228.077832,0.0001788);(229.955282,0.00009657);(235.066131,0.00014223);(236.652245,0.00010679);(237.268819,0.0001843);(241.978372,0.00013673);(242.89208,0.0001626);(243.827958,0.00015518);(243.910548,0.00013637);(244.03818,0.00008574);(245.746231,0.00008292);(246.305566,0.00007881);(255.064901,0.00045156);(256.299229,0.00008401);(259.660325,0.00011558);(260.837599,0.00012388);(261.235295,0.00013117) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | low | View Spectrum | (91.02,0.067);(119.051,0.6);(119.147,0.019);(135.01,0.947);(135.112,0.027);(135.143,0.015);(255.067,1.0) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | medium | View Spectrum | (91.02,0.207);(119.051,1.0);(119.146,0.043);(120.053,0.01);(135.01,0.463);(135.112,0.01);(255.068,0.024) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (134.957,0.356);(137.024,0.155);(147.044,0.098);(178.945,0.915);(179.062,0.021);(179.099,0.011);(211.074,0.02);(212.97,0.019);(239.068,0.023);(239.077,0.011);(242.055,0.013);(256.961,0.039);(257.081,1.0) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (61.012,0.013);(79.022,0.042);(81.035,0.01);(102.929,0.016);(117.032,0.019);(119.049,0.05);(123.042,0.014);(132.94,0.024);(134.956,1.0);(135.037,0.01);(135.058,0.022);(137.024,0.596);(147.044,0.262);(163.042,0.011);(163.885,0.031);(165.068,0.011);(178.908,0.056);(178.919,0.023);(178.941,0.108);(211.075,0.042);(239.069,0.035);(242.057,0.025);(257.081,0.123) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | high | View Spectrum | (53.037,0.014);(53.038,0.069);(53.041,0.055);(55.933,0.018);(55.936,0.106);(55.939,0.012);(56.941,0.01);(56.943,0.248);(61.01,0.046);(61.013,0.022);(62.018,0.045);(62.021,0.013);(63.998,0.047);(65.037,0.02);(65.04,0.061);(68.997,0.126);(69.001,0.022);(69.031,0.016);(70.957,0.014);(70.961,0.017);(72.938,0.309);(77.038,0.033);(77.041,0.021);(79.022,0.774);(79.1,0.022);(81.034,0.81);(81.113,0.02);(88.915,0.012);(91.055,0.556);(95.048,0.067);(95.054,0.012);(98.896,0.018);(100.894,0.033);(100.898,0.063);(100.906,0.024);(101.923,0.308);(101.929,0.02);(102.93,0.253);(107.048,0.033);(109.025,0.013);(109.029,0.134);(115.054,0.019);(117.034,0.025);(118.92,0.019);(118.925,0.046);(119.049,0.35);(119.927,0.012);(119.934,0.025);(123.04,0.012);(127.052,0.011);(132.94,0.106);(134.956,0.569);(135.056,0.017);(137.023,1.0);(137.125,0.024);(147.043,0.08);(152.06,0.011);(153.065,0.013);(153.072,0.016);(162.875,0.031);(163.885,0.179);(165.07,0.054);(178.908,0.012) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | high | View Spectrum | (65.005,0.026);(65.039,0.011);(91.02,0.206);(93.036,0.057);(117.035,0.015);(119.051,1.0);(119.146,0.027);(119.176,0.01);(135.009,0.011) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01838972,0.2681678673);(55.01838972,0.1725332923);(57.03403978,0.1590448667);(69.03403978,0.0592717976);(79.01838972,0.0363396613);(95.04968984,1.464225295);(103.0547752,0.0490793075);(111.0446045,0.0548792913);(119.0496898,3.045958433);(121.0289544,0.4017348043);(121.0653399,3.569854991);(137.023869,9.715073783);(137.0602545,2.057722654);(139.0395191,0.3943803632);(145.0289544,0.1197804956);(147.0446045,0.1193523312);(163.0395191,0.7318063212);(187.0395191,0.0781566231);(189.0551691,0.0736201805);(201.0551691,0.0431392697);(203.0708192,0.1005683519);(209.0602545,0.0370921301);(213.0551691,0.1700255942);(215.0708192,0.5768895089);(221.0602545,0.064410773);(225.0551691,0.2048905444);(227.0708192,0.4102027239);(229.0500838,0.0648067117);(239.0708192,13.44848666);(241.0500838,0.5681269248);(257.0813839,61.74037845) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,0.4665326127);(45.03403978,0.2384962802);(65.03912516,0.2001648412);(69.03403978,0.2107358274);(79.01838972,0.5120494749);(81.03403978,0.229143285);(91.01838972,0.4264641241);(95.01330434,0.3203909912);(95.04968984,2.354378994);(119.0496898,2.780748349);(121.0289544,12.01485661);(121.0653399,4.589814485);(137.023869,18.21718535);(137.0602545,0.6905076881);(139.0395191,0.3130555205);(145.0289544,1.898904417);(147.0446045,4.102811196);(163.0395191,2.94700817);(189.0551691,0.3418795307);(201.0551691,0.2076004661);(203.0708192,0.4085295506);(207.0446045,0.1940227125);(209.0602545,0.4646379772);(213.0551691,1.543627777);(215.0708192,3.345096056);(221.0602545,0.2778418409);(225.0551691,0.4127435032);(227.0708192,2.207141096);(239.0708192,13.00115857);(241.0500838,0.6608646431);(257.0813839,24.42160805) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,2.358508587);(51.0234751,1.719094982);(65.03912516,1.931114287);(67.01838972,1.857581192);(69.03403978,2.614350849);(77.03912516,1.576059074);(79.01838972,3.744717913);(79.05477522,1.064368403);(89.03912516,2.602642806);(91.01838972,1.115759589);(91.05477522,2.248824058);(92.99765427,1.576354819);(95.01330434,4.936734922);(95.04968984,4.50039415);(103.0547752,3.769014062);(107.0496898,0.80657403);(111.0446045,1.407391051);(115.0183897,1.016318571);(119.0496898,11.79367001);(121.0289544,11.9473423);(121.0653399,3.767181979);(137.023869,14.96050012);(137.0602545,1.756404801);(139.0395191,0.8718609979);(145.0289544,4.822529131);(147.0446045,1.580464239);(209.0602545,1.177280582);(215.0708192,1.974450841);(221.0602545,0.6634285561);(239.0708192,2.549187202);(241.0500838,1.289895894) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.00273965,0.0714286097);(43.01838972,0.0127975991);(51.0234751,0.0015319967);(67.01838972,0.0291065159);(69.03403978,0.0170847145);(77.00273965,0.0016099639);(79.01838972,0.0187639409);(92.99765427,0.0017466899);(93.03403978,3.161282753);(101.0391252,0.0018763446);(109.0289544,0.2883104718);(117.0340398,0.0594274671);(119.0133043,0.0773340263);(119.0496898,0.9130424692);(135.008219,1.965948106);(135.0446045,0.6875640989);(137.023869,0.0904514581);(143.0133043,0.0029197514);(145.0289544,0.0054526536);(161.023869,0.621679537);(187.0395191,0.0687658284);(201.0551691,0.0473928662);(211.0395191,0.0455778463);(213.0551691,0.3192217099);(223.0395191,0.0785851064);(225.0551691,0.2272358137);(227.0344337,0.0655085125);(229.0500838,0.3323973126);(237.0551691,4.871704203);(239.0344337,0.1457028482);(255.0657338,85.76854879) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,2.13665546);(41.00273965,0.0748372922);(43.01838972,0.0274594254);(49.00782503,0.0290405779);(51.0234751,0.0315468966);(63.0234751,0.0318011866);(67.01838972,0.1438110797);(77.00273965,0.0237366574);(79.01838972,0.0593288298);(92.99765427,0.075218606);(93.03403978,5.410924965);(109.0289544,0.4200561441);(117.0340398,0.11147677);(119.0133043,2.433766644);(119.0496898,1.85484484);(135.008219,10.68422699);(135.0446045,0.3758811718);(137.023869,0.5648821594);(145.0289544,0.38411067);(161.023869,2.370441125);(187.0395191,0.3883717684);(201.0551691,0.2417074634);(211.0395191,1.084636003);(213.0551691,3.31488673);(223.0395191,0.7243928973);(225.0551691,0.7429862905);(227.0344337,0.5820050792);(229.0500838,0.7296267391);(237.0551691,5.79586271);(239.0344337,0.6778966694);(255.0657338,58.47358016) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,1.748327988);(49.00782503,1.790707076);(51.0234751,0.6218878742);(63.0234751,1.275338228);(65.00273965,1.619166767);(67.01838972,4.012401415);(77.00273965,1.729853996);(87.0234751,0.9525310161);(89.03912516,0.807591849);(92.99765427,2.1821098);(93.03403978,19.28124281);(101.0391252,0.6834838309);(105.0340398,0.8741097363);(109.0289544,2.137629551);(117.0340398,6.184159822);(119.0133043,11.71814307);(119.0496898,9.248157484);(135.008219,8.162758221);(135.0446045,1.562385981);(137.023869,0.8903074006);(145.0289544,2.827110798);(161.023869,1.102061499);(187.0395191,1.610304494);(201.0551691,0.9471533884);(211.0395191,0.83107419);(213.0551691,4.922851214);(223.0395191,0.5863110018);(225.0551691,0.9833141582);(237.0551691,5.500056335);(239.0344337,2.011783161);(255.0657338,1.195685846) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (255.06627,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (135.00876,84.0);(255.06627,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (119.05023,100.0);(135.00876,16.0);(159.04514,20.0) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (257.08083,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (137.02332,100.0);(147.04405,52.0);(257.08083,75.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (121.06479,27.0);(137.02332,100.0);(147.04405,12.0) |
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