precursor

Showing entry for Histamine

Identification

PhytoHub ID
PHUB000777
Name
Histamine
Systematic Name
Not Available
Synonyms
  • 4-(2-Aminoethyl)imidazole
  • 4-Imidazoleethylamine
  • Beta-Aminoethylglyoxaline
  • Ergamine
CAS Number
Not Available
Average Mass
111.148
Monoisotopic Mass
111.079647302
Chemical Formula
C5H9N3
IUPAC Name
2-(1H-imidazol-4-yl)ethan-1-amine
InChI Key
NTYJJOPFIAHURM-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
SMILES
NCCC1=CNC=N1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.69e+02 g/l
LogS (ALOGPS)
0.18
LogP (ALOGPS)
-0.69
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
54.699999999999996
Refractivity
31.663399999999996
Polarizability
12.084102082221335
Formal Charge
0
Physiological Charge
1
pKa (strongest basic)
9.576453109401491
pKa (strongest acidic)
14.456615295256656
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Amines
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Organonitrogen compounds
Super-class
Organic nitrogen compounds
Sub-class
Amines
Direct Parent Name
2-arylethylamines
Alternative Parent Names
["Aralkylamines", "Azacyclic compounds", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Imidazoles", "Monoalkylamines", "Organopnictogen compounds"]
External Descriptor Annotations
["Biogenic amines", "Histamine", "aralkylamino compound", "imidazoles"]
Substituent Names
["2-arylethylamine", "Aralkylamine", "Aromatic heteromonocyclic compound", "Azacycle", "Azole", "Heteroaromatic compound", "Hydrocarbon derivative", "Imidazole", "Organoheterocyclic compound", "Organopnictogen compound", "Primary aliphatic amine"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
GC-MSGC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)PositiveNot AvailableView Spectrum(82.0,0.011011011);(83.0,0.028028028);(84.0,0.1171171171);(85.0,0.047047047);(86.0,1.0);(87.0,0.1141141141);(88.0,0.0510510511);(89.0,0.004004004);(90.0,0.001001001);(91.0,0.002002002);(92.0,0.001001001);(93.0,0.003003003);(94.0,0.004004004);(95.0,0.011011011);(96.0,0.017017017);(97.0,0.016016016);(98.0,0.0540540541);(99.0,0.033033033);(100.0,0.7497497497);(101.0,0.1421421421);(102.0,0.0860860861);(103.0,0.015015015);(104.0,0.005005005);(105.0,0.001001001);(106.0,0.001001001);(107.0,0.001001001);(108.0,0.003003003);(109.0,0.007007007);(110.0,0.023023023);(111.0,0.04004004);(112.0,0.0780780781);(113.0,0.047047047);(114.0,0.035035035);(115.0,0.028028028);(116.0,0.0770770771);(117.0,0.0750750751);(118.0,0.016016016);(119.0,0.006006006);(120.0,0.001001001);(121.0,0.005005005);(122.0,0.002002002);(123.0,0.015015015);(124.0,0.01001001);(125.0,0.017017017);(126.0,0.015015015);(127.0,0.014014014);(128.0,0.009009009);(129.0,0.013013013);(130.0,0.2992992993);(131.0,0.0720720721);(132.0,0.037037037);(133.0,0.006006006);(134.0,0.001001001);(135.0,0.004004004);(136.0,0.005005005);(137.0,0.015015015);(138.0,0.016016016);(139.0,0.02002002);(140.0,0.011011011);(141.0,0.01001001);(142.0,0.007007007);(143.0,0.004004004);(144.0,0.012012012);(145.0,0.003003003);(146.0,0.036036036);(147.0,0.007007007);(148.0,0.001001001);(149.0,0.009009009);(150.0,0.015015015);(151.0,0.01001001);(152.0,0.011011011);(153.0,0.046046046);(154.0,0.0630630631);(155.0,0.019019019);(156.0,0.008008008);(157.0,0.002002002);(158.0,0.008008008);(159.0,0.001001001);(160.0,0.003003003);(164.0,0.004004004);(165.0,0.001001001);(166.0,0.016016016);(167.0,0.003003003);(168.0,0.001001001);(170.0,0.002002002);(176.0,0.02002002);(177.0,0.003003003);(178.0,0.001001001);(180.0,0.001001001);(181.0,0.002002002);(182.0,0.002002002);(183.0,0.001001001);(184.0,0.004004004);(185.0,0.003003003);(186.0,0.001001001);(192.0,0.001001001);(193.0,0.001001001);(194.0,0.001001001);(195.0,0.004004004);(196.0,0.002002002);(197.0,0.005005005);(198.0,0.002002002);(199.0,0.002002002);(208.0,0.004004004);(210.0,0.001001001);(211.0,0.003003003);(212.0,0.003003003);(213.0,0.001001001);(222.0,0.001001001);(223.0,0.001001001);(224.0,0.035035035);(225.0,0.015015015);(226.0,0.1031031031);(227.0,0.033033033);(228.0,0.02002002);(229.0,0.003003003);(230.0,0.001001001);(237.0,0.001001001);(238.0,0.024024024);(239.0,0.009009009);(240.0,0.036036036);(241.0,0.008008008);(242.0,0.003003003);(252.0,0.002002002);(254.0,0.01001001);(255.0,0.003003003);(256.0,0.001001001);(268.0,0.001001001);(282.0,0.001001001);(283.0,0.001001001);(296.0,0.001001001);(297.0,0.001001001);(310.0,0.001001001);(312.0,0.1401401401);(313.0,0.0610610611);(314.0,0.034034034);(315.0,0.008008008);(316.0,0.002002002);(326.0,0.008008008);(327.0,0.004004004);(328.0,0.002002002)
GC-MSGC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)PositiveNot AvailableView Spectrum(85.0,0.021021021);(86.0,0.4394394394);(87.0,0.046046046);(88.0,0.021021021);(90.0,0.001001001);(93.0,0.001001001);(94.0,0.002002002);(95.0,0.004004004);(96.0,0.003003003);(97.0,0.004004004);(98.0,0.014014014);(99.0,0.008008008);(100.0,0.2152152152);(101.0,0.035035035);(102.0,0.024024024);(103.0,0.003003003);(104.0,0.001001001);(107.0,0.001001001);(109.0,0.001001001);(110.0,0.004004004);(111.0,0.007007007);(112.0,0.02002002);(113.0,0.009009009);(114.0,0.008008008);(115.0,0.007007007);(116.0,0.022022022);(117.0,0.019019019);(118.0,0.003003003);(119.0,0.001001001);(121.0,0.001001001);(123.0,0.003003003);(124.0,0.002002002);(125.0,0.004004004);(126.0,0.004004004);(127.0,0.004004004);(128.0,0.002002002);(129.0,0.003003003);(130.0,0.0840840841);(131.0,0.022022022);(132.0,0.011011011);(133.0,0.002002002);(134.0,0.001001001);(135.0,0.001001001);(136.0,0.001001001);(137.0,0.003003003);(138.0,0.004004004);(139.0,0.005005005);(140.0,0.005005005);(141.0,0.004004004);(142.0,0.003003003);(143.0,0.001001001);(144.0,0.004004004);(145.0,0.001001001);(146.0,0.017017017);(147.0,0.001001001);(148.0,0.001001001);(149.0,0.004004004);(150.0,0.005005005);(151.0,0.004004004);(152.0,0.004004004);(153.0,0.018018018);(154.0,0.035035035);(155.0,0.01001001);(156.0,0.004004004);(158.0,0.006006006);(160.0,0.001001001);(164.0,0.005005005);(165.0,0.002002002);(166.0,0.019019019);(167.0,0.006006006);(168.0,0.006006006);(169.0,0.001001001);(170.0,0.006006006);(171.0,0.002002002);(172.0,0.012012012);(173.0,0.003003003);(174.0,1.0);(175.0,0.1841841842);(176.0,0.0870870871);(177.0,0.01001001);(178.0,0.003003003);(180.0,0.002002002);(181.0,0.002002002);(182.0,0.003003003);(183.0,0.001001001);(184.0,0.003003003);(185.0,0.003003003);(186.0,0.002002002);(189.0,0.001001001);(194.0,0.002002002);(195.0,0.002002002);(196.0,0.002002002);(197.0,0.004004004);(198.0,0.002002002);(199.0,0.001001001);(200.0,0.001001001);(208.0,0.002002002);(210.0,0.001001001);(211.0,0.004004004);(212.0,0.005005005);(213.0,0.001001001);(222.0,0.002002002);(223.0,0.002002002);(224.0,0.047047047);(225.0,0.016016016);(226.0,0.1471471471);(227.0,0.038038038);(228.0,0.013013013);(229.0,0.002002002);(238.0,0.008008008);(239.0,0.003003003);(240.0,0.013013013);(241.0,0.003003003);(254.0,0.002002002);(255.0,0.001001001);(264.0,0.001001001);(268.0,0.001001001);(271.0,0.001001001);(285.0,0.001001001);(301.0,0.001001001);(310.0,0.002002002);(311.0,0.003003003);(312.0,0.0890890891);(313.0,0.033033033);(314.0,0.015015015);(315.0,0.002002002);(316.0,0.001001001);(326.0,0.002002002);(327.0,0.002002002);(393.0,0.001001001);(397.0,0.001001001);(447.0,0.001001001)
GC-MSGC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)PositiveNot AvailableView Spectrum(60.0,0.012012012);(61.0,0.005005005);(66.0,0.001001001);(67.0,0.002002002);(69.0,0.003003003);(70.0,0.015015015);(71.0,0.008008008);(72.0,0.02002002);(73.0,1.0);(74.0,0.0790790791);(75.0,0.027027027);(76.0,0.002002002);(77.0,0.008008008);(78.0,0.002002002);(79.0,0.015015015);(80.0,0.002002002);(81.0,0.005005005);(82.0,0.003003003);(83.0,0.008008008);(84.0,0.024024024);(85.0,0.011011011);(86.0,0.2712712713);(87.0,0.026026026);(88.0,0.01001001);(89.0,0.001001001);(95.0,0.002002002);(96.0,0.002002002);(97.0,0.002002002);(98.0,0.008008008);(99.0,0.004004004);(100.0,0.1331331331);(101.0,0.019019019);(102.0,0.012012012);(103.0,0.002002002);(109.0,0.001001001);(110.0,0.003003003);(111.0,0.005005005);(112.0,0.011011011);(113.0,0.006006006);(114.0,0.004004004);(115.0,0.004004004);(116.0,0.011011011);(117.0,0.01001001);(118.0,0.002002002);(119.0,0.001001001);(123.0,0.002002002);(124.0,0.001001001);(125.0,0.003003003);(126.0,0.002002002);(127.0,0.002002002);(128.0,0.001001001);(129.0,0.002002002);(130.0,0.049049049);(131.0,0.012012012);(132.0,0.006006006);(133.0,0.001001001);(135.0,0.001001001);(136.0,0.001001001);(137.0,0.003003003);(138.0,0.003003003);(139.0,0.004004004);(140.0,0.002002002);(141.0,0.002002002);(142.0,0.002002002);(143.0,0.001001001);(144.0,0.002002002);(145.0,0.001001001);(146.0,0.007007007);(147.0,0.002002002);(148.0,0.001001001);(149.0,0.002002002);(150.0,0.003003003);(151.0,0.003003003);(152.0,0.002002002);(153.0,0.011011011);(154.0,0.013013013);(155.0,0.004004004);(156.0,0.001001001);(158.0,0.003003003);(160.0,0.001001001);(164.0,0.002002002);(165.0,0.001001001);(166.0,0.01001001);(167.0,0.003003003);(168.0,0.003003003);(170.0,0.004004004);(171.0,0.001001001);(172.0,0.006006006);(173.0,0.002002002);(174.0,0.7277277277);(175.0,0.1191191191);(176.0,0.0580580581);(177.0,0.006006006);(178.0,0.001001001);(180.0,0.001001001);(181.0,0.001001001);(182.0,0.001001001);(184.0,0.002002002);(185.0,0.001001001);(195.0,0.001001001);(197.0,0.002002002);(198.0,0.001001001);(208.0,0.001001001);(210.0,0.001001001);(211.0,0.003003003);(212.0,0.002002002);(222.0,0.001001001);(223.0,0.001001001);(224.0,0.028028028);(225.0,0.009009009);(226.0,0.0960960961);(227.0,0.022022022);(228.0,0.008008008);(229.0,0.001001001);(238.0,0.005005005);(239.0,0.002002002);(240.0,0.007007007);(241.0,0.001001001);(254.0,0.002002002);(310.0,0.001001001);(311.0,0.002002002);(312.0,0.0590590591);(313.0,0.018018018);(314.0,0.008008008);(315.0,0.001001001);(326.0,0.001001001)
GC-MSGC-MSNot AvailableNot AvailableView Spectrum(70.0,0.039);(71.0,0.015);(72.0,0.054);(76.0,0.004);(77.0,0.009);(78.0,0.001);(79.0,0.005);(80.0,0.004);(81.0,0.027);(82.0,0.021);(83.0,0.022);(84.0,0.068);(85.0,0.025);(86.0,0.043);(87.0,0.009);(88.0,0.005);(89.0,0.001);(90.0,0.0);(91.0,0.0);(92.0,0.001);(93.0,0.002);(94.0,0.002);(95.0,0.004);(96.0,0.011);(97.0,0.008);(98.0,0.028);(99.0,0.009);(100.0,0.016);(101.0,0.004);(102.0,0.158);(103.0,0.015);(104.0,0.006);(105.0,0.0);(106.0,0.0);(107.0,0.001);(108.0,0.001);(109.0,0.004);(110.0,0.012);(111.0,0.015);(112.0,0.021);(113.0,0.016);(114.0,0.004);(115.0,0.002);(116.0,0.002);(117.0,0.0);(118.0,0.0);(120.0,0.0);(121.0,0.002);(122.0,0.001);(123.0,0.004);(124.0,0.004);(125.0,0.007);(126.0,0.013);(127.0,0.005);(128.0,0.002);(129.0,0.0);(130.0,0.004);(131.0,0.001);(132.0,0.0);(133.0,0.0);(134.0,0.0);(135.0,0.002);(136.0,0.003);(137.0,0.003);(138.0,0.005);(139.0,0.01);(140.0,0.012);(141.0,0.003);(142.0,0.001);(143.0,0.0);(144.0,0.0);(146.0,0.0);(150.0,0.004);(151.0,0.003);(152.0,0.013);(153.0,0.016);(154.0,1.0);(155.0,0.143);(156.0,0.043);(157.0,0.004);(158.0,0.001);(159.0,0.0);(160.0,0.0);(161.0,0.0);(164.0,0.0);(165.0,0.001);(166.0,0.012);(167.0,0.007);(168.0,0.027);(169.0,0.004);(170.0,0.002);(171.0,0.001);(172.0,0.0);(173.0,0.0);(174.0,0.0);(176.0,0.0);(177.0,0.0);(178.0,0.0);(179.0,0.0);(180.0,0.001);(181.0,0.001);(182.0,0.003);(183.0,0.001);(184.0,0.002);(185.0,0.001);(186.0,0.0);(188.0,0.0);(190.0,0.0);(191.0,0.0);(192.0,0.0);(193.0,0.0);(195.0,0.0);(196.0,0.0);(197.0,0.0);(198.0,0.0);(199.0,0.0);(200.0,0.0);(202.0,0.0);(204.0,0.0);(205.0,0.0);(206.0,0.0);(207.0,0.0);(208.0,0.0);(211.0,0.003);(212.0,0.001);(213.0,0.0);(214.0,0.0);(215.0,0.0);(217.0,0.0);(218.0,0.0);(219.0,0.0);(220.0,0.0);(223.0,0.0);(224.0,0.0);(225.0,0.001);(226.0,0.006);(227.0,0.001);(228.0,0.0);(230.0,0.0);(232.0,0.0);(233.0,0.0);(236.0,0.0);(237.0,0.0);(238.0,0.004);(239.0,0.001);(240.0,0.046);(241.0,0.01);(242.0,0.005);(243.0,0.001);(244.0,0.0);(245.0,0.0);(246.0,0.0);(248.0,0.0);(249.0,0.0);(250.0,0.0);(252.0,0.0);(253.0,0.0);(254.0,0.002);(255.0,0.002);(256.0,0.0);(257.0,0.0);(258.0,0.0);(260.0,0.0);(261.0,0.0);(265.0,0.0);(266.0,0.0);(268.0,0.0);(270.0,0.0);(271.0,0.0);(272.0,0.0);(274.0,0.0);(275.0,0.0);(278.0,0.0);(280.0,0.0);(285.0,0.0);(286.0,0.0);(287.0,0.0);(288.0,0.0);(290.0,0.0);(291.0,0.0);(293.0,0.0);(295.0,0.0);(297.0,0.0);(298.0,0.0);(299.0,0.0);(301.0,0.0);(302.0,0.0);(303.0,0.0);(307.0,0.0);(308.0,0.0);(309.0,0.0);(310.0,0.0);(313.0,0.0);(314.0,0.0);(315.0,0.0);(317.0,0.0);(318.0,0.0);(320.0,0.0);(324.0,0.0);(325.0,0.0);(326.0,0.0);(328.0,0.0);(329.0,0.0);(330.0,0.0);(332.0,0.0);(333.0,0.0);(334.0,0.0);(335.0,0.0);(336.0,0.0);(337.0,0.0);(338.0,0.0);(340.0,0.0);(342.0,0.0);(343.0,0.0);(344.0,0.0);(345.0,0.0);(347.0,0.0);(349.0,0.0);(353.0,0.0);(354.0,0.0);(359.0,0.0);(362.0,0.0);(363.0,0.0);(364.0,0.0);(365.0,0.0);(366.0,0.0);(368.0,0.0);(369.0,0.0);(370.0,0.0);(371.0,0.0);(373.0,0.0);(374.0,0.0);(376.0,0.0);(378.0,0.0);(382.0,0.0);(383.0,0.0);(384.0,0.0);(386.0,0.0);(388.0,0.0);(389.0,0.0);(391.0,0.0);(393.0,0.0);(397.0,0.0);(398.0,0.0);(400.0,0.0);(401.0,0.0);(402.0,0.0);(405.0,0.0);(406.0,0.0);(408.0,0.0);(410.0,0.0);(411.0,0.0);(412.0,0.0);(413.0,0.0);(414.0,0.0);(416.0,0.0);(417.0,0.0);(418.0,0.0);(419.0,0.0);(420.0,0.0);(423.0,0.0);(425.0,0.0);(430.0,0.0);(432.0,0.0);(433.0,0.0);(434.0,0.0);(436.0,0.0);(439.0,0.0);(440.0,0.0);(441.0,0.0);(443.0,0.0);(444.0,0.0);(445.0,0.0);(447.0,0.0);(448.0,0.0);(449.0,0.0);(451.0,0.0);(456.0,0.0);(457.0,0.0);(461.0,0.0);(462.0,0.0);(463.0,0.0);(464.0,0.0);(468.0,0.0);(469.0,0.0);(470.0,0.0);(473.0,0.0);(474.0,0.0);(475.0,0.0);(476.0,0.0);(478.0,0.0);(479.0,0.0);(480.0,0.0);(481.0,0.0);(483.0,0.0);(484.0,0.0);(485.0,0.0);(486.0,0.0);(487.0,0.0);(490.0,0.0);(491.0,0.0);(492.0,0.0);(493.0,0.0);(494.0,0.0);(495.0,0.0);(496.0,0.0);(497.0,0.0);(498.0,0.0);(499.0,0.0);(500.0,0.0);(501.0,0.0);(502.0,0.0);(503.0,0.0);(505.0,0.0);(506.0,0.0);(507.0,0.0);(508.0,0.0);(510.0,0.0);(511.0,0.0);(514.0,0.0);(516.0,0.0);(517.0,0.0);(519.0,0.0);(520.0,0.0);(521.0,0.0);(522.0,0.0);(523.0,0.0);(531.0,0.0);(533.0,0.0);(534.0,0.0);(535.0,0.0);(537.0,0.0);(538.0,0.0);(540.0,0.0);(542.0,0.0);(543.0,0.0);(544.0,0.0);(547.0,0.0);(549.0,0.0);(551.0,0.0);(555.0,0.0);(556.0,0.0);(558.0,0.0);(559.0,0.0);(561.0,0.0);(563.0,0.0);(565.0,0.0);(567.0,0.0);(568.0,0.0);(569.0,0.0);(570.0,0.0);(573.0,0.0);(578.0,0.0);(581.0,0.0);(582.0,0.0);(583.0,0.0);(586.0,0.0);(587.0,0.0);(588.0,0.0);(589.0,0.0);(590.0,0.0);(591.0,0.0);(593.0,0.0);(595.0,0.0);(597.0,0.0);(598.0,0.0);(599.0,0.0);(600.0,0.0)
GC-MSGC-MSNot AvailableNot AvailableView Spectrum(70.0,0.024);(71.0,0.013);(72.0,0.031);(76.0,0.003);(77.0,0.012);(78.0,0.002);(79.0,0.005);(80.0,0.002);(81.0,0.008);(82.0,0.006);(83.0,0.012);(84.0,0.039);(85.0,0.018);(86.0,0.559);(87.0,0.048);(88.0,0.02);(89.0,0.002);(90.0,0.001);(91.0,0.001);(92.0,0.001);(93.0,0.001);(94.0,0.002);(95.0,0.004);(96.0,0.006);(97.0,0.006);(98.0,0.016);(99.0,0.011);(100.0,0.254);(101.0,0.035);(102.0,0.022);(103.0,0.005);(104.0,0.002);(105.0,0.0);(106.0,0.0);(107.0,0.001);(108.0,0.001);(109.0,0.002);(110.0,0.007);(111.0,0.009);(112.0,0.02);(113.0,0.012);(114.0,0.009);(115.0,0.008);(116.0,0.02);(117.0,0.02);(118.0,0.005);(119.0,0.002);(120.0,0.001);(121.0,0.002);(122.0,0.001);(123.0,0.005);(124.0,0.004);(125.0,0.006);(126.0,0.005);(127.0,0.004);(128.0,0.004);(129.0,0.005);(130.0,0.089);(131.0,0.021);(132.0,0.011);(133.0,0.002);(134.0,0.001);(135.0,0.002);(136.0,0.002);(137.0,0.006);(138.0,0.006);(139.0,0.007);(140.0,0.004);(141.0,0.004);(142.0,0.004);(143.0,0.002);(144.0,0.005);(145.0,0.002);(146.0,0.012);(150.0,0.008);(151.0,0.005);(152.0,0.005);(153.0,0.019);(154.0,0.022);(155.0,0.008);(156.0,0.003);(157.0,0.001);(158.0,0.005);(159.0,0.001);(160.0,0.002);(161.0,0.0);(162.0,0.0);(163.0,0.0);(164.0,0.003);(165.0,0.002);(166.0,0.013);(167.0,0.005);(168.0,0.004);(169.0,0.001);(170.0,0.006);(171.0,0.002);(172.0,0.01);(173.0,0.003);(174.0,1.0);(175.0,0.188);(176.0,0.087);(177.0,0.011);(178.0,0.003);(179.0,0.001);(180.0,0.002);(181.0,0.004);(182.0,0.003);(183.0,0.002);(184.0,0.005);(185.0,0.003);(186.0,0.001);(187.0,0.0);(188.0,0.0);(189.0,0.0);(190.0,0.0);(191.0,0.0);(192.0,0.001);(193.0,0.001);(194.0,0.002);(195.0,0.003);(196.0,0.002);(197.0,0.005);(198.0,0.002);(199.0,0.002);(200.0,0.001);(201.0,0.0);(202.0,0.0);(203.0,0.0);(205.0,0.0);(206.0,0.0);(207.0,0.001);(208.0,0.003);(209.0,0.001);(210.0,0.002);(211.0,0.007);(212.0,0.004);(213.0,0.002);(214.0,0.001);(215.0,0.0);(216.0,0.0);(217.0,0.0);(218.0,0.0);(219.0,0.0);(220.0,0.0);(221.0,0.0);(222.0,0.003);(223.0,0.003);(224.0,0.049);(225.0,0.017);(226.0,0.173);(227.0,0.04);(228.0,0.016);(229.0,0.003);(230.0,0.001);(231.0,0.0);(232.0,0.0);(236.0,0.0);(237.0,0.0);(238.0,0.011);(239.0,0.004);(240.0,0.016);(241.0,0.004);(242.0,0.001);(243.0,0.0);(244.0,0.0);(245.0,0.0);(246.0,0.0);(250.0,0.0);(252.0,0.001);(253.0,0.0);(254.0,0.004);(255.0,0.001);(256.0,0.001);(257.0,0.0);(258.0,0.0);(259.0,0.0);(266.0,0.0);(267.0,0.0);(268.0,0.0);(269.0,0.0);(270.0,0.0);(271.0,0.0);(272.0,0.0);(273.0,0.0);(274.0,0.0);(275.0,0.0);(279.0,0.0);(280.0,0.0);(281.0,0.0);(282.0,0.001);(283.0,0.0);(284.0,0.0);(285.0,0.0);(286.0,0.0);(287.0,0.0);(288.0,0.0);(289.0,0.0);(294.0,0.0);(295.0,0.0);(296.0,0.001);(297.0,0.0);(298.0,0.0);(299.0,0.0);(300.0,0.0);(302.0,0.0);(303.0,0.0);(304.0,0.0);(309.0,0.0);(310.0,0.003);(311.0,0.004);(312.0,0.129);(313.0,0.04);(314.0,0.019);(315.0,0.004);(316.0,0.001);(317.0,0.0);(318.0,0.0);(319.0,0.0);(320.0,0.0);(321.0,0.0);(324.0,0.0);(325.0,0.0);(326.0,0.003);(327.0,0.002);(328.0,0.001);(329.0,0.0);(330.0,0.0);(331.0,0.0);(332.0,0.0);(334.0,0.0);(335.0,0.0);(348.0,0.0);(367.0,0.0);(368.0,0.0);(391.0,0.0);(400.0,0.0);(402.0,0.0);(425.0,0.0);(431.0,0.0);(433.0,0.0);(463.0,0.0);(467.0,0.0);(484.0,0.0);(506.0,0.0);(519.0,0.0);(528.0,0.0);(549.0,0.0);(568.0,0.0);(569.0,0.0);(587.0,0.0);(588.0,0.0);(594.0,0.0);(595.0,0.0)
GC-MSGC-EI-TOFpositiveNot AvailableView Spectrum(82.0,1.101101);(83.0,2.802803);(84.0,11.711712);(85.0,4.704705);(86.0,100.0);(87.0,11.411411);(88.0,5.105105);(89.0,0.4004);(90.0,0.1001);(91.0,0.2002);(92.0,0.1001);(93.0,0.3003);(94.0,0.4004);(95.0,1.101101);(96.0,1.701702);(97.0,1.601602);(98.0,5.405405);(99.0,3.303303);(100.0,74.974975);(101.0,14.214214);(102.0,8.608609);(103.0,1.501502);(104.0,0.500501);(105.0,0.1001);(106.0,0.1001);(107.0,0.1001);(108.0,0.3003);(109.0,0.700701);(110.0,2.302302);(111.0,4.004004);(112.0,7.807808);(113.0,4.704705);(114.0,3.503504);(115.0,2.802803);(116.0,7.707708);(117.0,7.507508);(118.0,1.601602);(119.0,0.600601);(120.0,0.1001);(121.0,0.500501);(122.0,0.2002);(123.0,1.501502);(124.0,1.001001);(125.0,1.701702);(126.0,1.501502);(127.0,1.401401);(128.0,0.900901);(129.0,1.301301);(130.0,29.92993);(131.0,7.207207);(132.0,3.703704);(133.0,0.600601);(134.0,0.1001);(135.0,0.4004);(136.0,0.500501);(137.0,1.501502);(138.0,1.601602);(139.0,2.002002);(140.0,1.101101);(141.0,1.001001);(142.0,0.700701);(143.0,0.4004);(144.0,1.201201);(145.0,0.3003);(146.0,3.603604);(147.0,0.700701);(148.0,0.1001);(149.0,0.900901);(150.0,1.501502);(151.0,1.001001);(152.0,1.101101);(153.0,4.604605);(154.0,6.306306);(155.0,1.901902);(156.0,0.800801);(157.0,0.2002);(158.0,0.800801);(159.0,0.1001);(160.0,0.3003);(164.0,0.4004);(165.0,0.1001);(166.0,1.601602);(167.0,0.3003);(168.0,0.1001);(170.0,0.2002);(176.0,2.002002);(177.0,0.3003);(178.0,0.1001);(180.0,0.1001);(181.0,0.2002);(182.0,0.2002);(183.0,0.1001);(184.0,0.4004);(185.0,0.3003);(186.0,0.1001);(192.0,0.1001);(193.0,0.1001);(194.0,0.1001);(195.0,0.4004);(196.0,0.2002);(197.0,0.500501);(198.0,0.2002);(199.0,0.2002);(208.0,0.4004);(210.0,0.1001);(211.0,0.3003);(212.0,0.3003);(213.0,0.1001);(222.0,0.1001);(223.0,0.1001);(224.0,3.503504);(225.0,1.501502);(226.0,10.31031);(227.0,3.303303);(228.0,2.002002);(229.0,0.3003);(230.0,0.1001);(237.0,0.1001);(238.0,2.402402);(239.0,0.900901);(240.0,3.603604);(241.0,0.800801);(242.0,0.3003);(252.0,0.2002);(254.0,1.001001);(255.0,0.3003);(256.0,0.1001);(268.0,0.1001);(282.0,0.1001);(283.0,0.1001);(296.0,0.1001);(297.0,0.1001);(310.0,0.1001);(312.0,14.014014);(313.0,6.106106);(314.0,3.403403);(315.0,0.800801);(316.0,0.2002);(326.0,0.800801);(327.0,0.4004);(328.0,0.2002)
GC-MSGC-EI-TOFpositiveNot AvailableView Spectrum(85.0,2.102102);(86.0,43.943944);(87.0,4.604605);(88.0,2.102102);(90.0,0.1001);(93.0,0.1001);(94.0,0.2002);(95.0,0.4004);(96.0,0.3003);(97.0,0.4004);(98.0,1.401401);(99.0,0.800801);(100.0,21.521522);(101.0,3.503504);(102.0,2.402402);(103.0,0.3003);(104.0,0.1001);(107.0,0.1001);(109.0,0.1001);(110.0,0.4004);(111.0,0.700701);(112.0,2.002002);(113.0,0.900901);(114.0,0.800801);(115.0,0.700701);(116.0,2.202202);(117.0,1.901902);(118.0,0.3003);(119.0,0.1001);(121.0,0.1001);(123.0,0.3003);(124.0,0.2002);(125.0,0.4004);(126.0,0.4004);(127.0,0.4004);(128.0,0.2002);(129.0,0.3003);(130.0,8.408408);(131.0,2.202202);(132.0,1.101101);(133.0,0.2002);(134.0,0.1001);(135.0,0.1001);(136.0,0.1001);(137.0,0.3003);(138.0,0.4004);(139.0,0.500501);(140.0,0.500501);(141.0,0.4004);(142.0,0.3003);(143.0,0.1001);(144.0,0.4004);(145.0,0.1001);(146.0,1.701702);(147.0,0.1001);(148.0,0.1001);(149.0,0.4004);(150.0,0.500501);(151.0,0.4004);(152.0,0.4004);(153.0,1.801802);(154.0,3.503504);(155.0,1.001001);(156.0,0.4004);(158.0,0.600601);(160.0,0.1001);(164.0,0.500501);(165.0,0.2002);(166.0,1.901902);(167.0,0.600601);(168.0,0.600601);(169.0,0.1001);(170.0,0.600601);(171.0,0.2002);(172.0,1.201201);(173.0,0.3003);(174.0,100.0);(175.0,18.418418);(176.0,8.708709);(177.0,1.001001);(178.0,0.3003);(180.0,0.2002);(181.0,0.2002);(182.0,0.3003);(183.0,0.1001);(184.0,0.3003);(185.0,0.3003);(186.0,0.2002);(189.0,0.1001);(194.0,0.2002);(195.0,0.2002);(196.0,0.2002);(197.0,0.4004);(198.0,0.2002);(199.0,0.1001);(200.0,0.1001);(208.0,0.2002);(210.0,0.1001);(211.0,0.4004);(212.0,0.500501);(213.0,0.1001);(222.0,0.2002);(223.0,0.2002);(224.0,4.704705);(225.0,1.601602);(226.0,14.714715);(227.0,3.803804);(228.0,1.301301);(229.0,0.2002);(238.0,0.800801);(239.0,0.3003);(240.0,1.301301);(241.0,0.3003);(254.0,0.2002);(255.0,0.1001);(264.0,0.1001);(268.0,0.1001);(271.0,0.1001);(285.0,0.1001);(301.0,0.1001);(310.0,0.2002);(311.0,0.3003);(312.0,8.908909);(313.0,3.303303);(314.0,1.501502);(315.0,0.2002);(316.0,0.1001);(326.0,0.2002);(327.0,0.2002);(393.0,0.1001);(397.0,0.1001);(447.0,0.1001)
GC-MSGC-EI-TOFpositiveNot AvailableView Spectrum(60.0,1.201201);(61.0,0.500501);(66.0,0.1001);(67.0,0.2002);(69.0,0.3003);(70.0,1.501502);(71.0,0.800801);(72.0,2.002002);(73.0,100.0);(74.0,7.907908);(75.0,2.702703);(76.0,0.2002);(77.0,0.800801);(78.0,0.2002);(79.0,1.501502);(80.0,0.2002);(81.0,0.500501);(82.0,0.3003);(83.0,0.800801);(84.0,2.402402);(85.0,1.101101);(86.0,27.127127);(87.0,2.602603);(88.0,1.001001);(89.0,0.1001);(95.0,0.2002);(96.0,0.2002);(97.0,0.2002);(98.0,0.800801);(99.0,0.4004);(100.0,13.313313);(101.0,1.901902);(102.0,1.201201);(103.0,0.2002);(109.0,0.1001);(110.0,0.3003);(111.0,0.500501);(112.0,1.101101);(113.0,0.600601);(114.0,0.4004);(115.0,0.4004);(116.0,1.101101);(117.0,1.001001);(118.0,0.2002);(119.0,0.1001);(123.0,0.2002);(124.0,0.1001);(125.0,0.3003);(126.0,0.2002);(127.0,0.2002);(128.0,0.1001);(129.0,0.2002);(130.0,4.904905);(131.0,1.201201);(132.0,0.600601);(133.0,0.1001);(135.0,0.1001);(136.0,0.1001);(137.0,0.3003);(138.0,0.3003);(139.0,0.4004);(140.0,0.2002);(141.0,0.2002);(142.0,0.2002);(143.0,0.1001);(144.0,0.2002);(145.0,0.1001);(146.0,0.700701);(147.0,0.2002);(148.0,0.1001);(149.0,0.2002);(150.0,0.3003);(151.0,0.3003);(152.0,0.2002);(153.0,1.101101);(154.0,1.301301);(155.0,0.4004);(156.0,0.1001);(158.0,0.3003);(160.0,0.1001);(164.0,0.2002);(165.0,0.1001);(166.0,1.001001);(167.0,0.3003);(168.0,0.3003);(170.0,0.4004);(171.0,0.1001);(172.0,0.600601);(173.0,0.2002);(174.0,72.772773);(175.0,11.911912);(176.0,5.805806);(177.0,0.600601);(178.0,0.1001);(180.0,0.1001);(181.0,0.1001);(182.0,0.1001);(184.0,0.2002);(185.0,0.1001);(195.0,0.1001);(197.0,0.2002);(198.0,0.1001);(208.0,0.1001);(210.0,0.1001);(211.0,0.3003);(212.0,0.2002);(222.0,0.1001);(223.0,0.1001);(224.0,2.802803);(225.0,0.900901);(226.0,9.60961);(227.0,2.202202);(228.0,0.800801);(229.0,0.1001);(238.0,0.500501);(239.0,0.2002);(240.0,0.700701);(241.0,0.1001);(254.0,0.2002);(310.0,0.1001);(311.0,0.2002);(312.0,5.905906);(313.0,1.801802);(314.0,0.800801);(315.0,0.1001);(326.0,0.1001)
GC-MSGC-MSNot AvailableNot AvailableView Spectrum(70.0,0.039);(71.0,0.015);(72.0,0.054);(76.0,0.004);(77.0,0.009);(78.0,0.001);(79.0,0.005);(80.0,0.004);(81.0,0.027);(82.0,0.021);(83.0,0.022);(84.0,0.068);(85.0,0.025);(86.0,0.043);(87.0,0.009);(88.0,0.005);(89.0,0.001);(90.0,0.0);(91.0,0.0);(92.0,0.001);(93.0,0.002);(94.0,0.002);(95.0,0.004);(96.0,0.011);(97.0,0.008);(98.0,0.028);(99.0,0.009);(100.0,0.016);(101.0,0.004);(102.0,0.158);(103.0,0.015);(104.0,0.006);(105.0,0.0);(106.0,0.0);(107.0,0.001);(108.0,0.001);(109.0,0.004);(110.0,0.012);(111.0,0.015);(112.0,0.021);(113.0,0.016);(114.0,0.004);(115.0,0.002);(116.0,0.002);(117.0,0.0);(118.0,0.0);(120.0,0.0);(121.0,0.002);(122.0,0.001);(123.0,0.004);(124.0,0.004);(125.0,0.007);(126.0,0.013);(127.0,0.005);(128.0,0.002);(129.0,0.0);(130.0,0.004);(131.0,0.001);(132.0,0.0);(133.0,0.0);(134.0,0.0);(135.0,0.002);(136.0,0.003);(137.0,0.003);(138.0,0.005);(139.0,0.01);(140.0,0.012);(141.0,0.003);(142.0,0.001);(143.0,0.0);(144.0,0.0);(146.0,0.0);(150.0,0.004);(151.0,0.003);(152.0,0.013);(153.0,0.016);(154.0,1.0);(155.0,0.143);(156.0,0.043);(157.0,0.004);(158.0,0.001);(159.0,0.0);(160.0,0.0);(161.0,0.0);(164.0,0.0);(165.0,0.001);(166.0,0.012);(167.0,0.007);(168.0,0.027);(169.0,0.004);(170.0,0.002);(171.0,0.001);(172.0,0.0);(173.0,0.0);(174.0,0.0);(176.0,0.0);(177.0,0.0);(178.0,0.0);(179.0,0.0);(180.0,0.001);(181.0,0.001);(182.0,0.003);(183.0,0.001);(184.0,0.002);(185.0,0.001);(186.0,0.0);(188.0,0.0);(190.0,0.0);(191.0,0.0);(192.0,0.0);(193.0,0.0);(195.0,0.0);(196.0,0.0);(197.0,0.0);(198.0,0.0);(199.0,0.0);(200.0,0.0);(202.0,0.0);(204.0,0.0);(205.0,0.0);(206.0,0.0);(207.0,0.0);(208.0,0.0);(211.0,0.003);(212.0,0.001);(213.0,0.0);(214.0,0.0);(215.0,0.0);(217.0,0.0);(218.0,0.0);(219.0,0.0);(220.0,0.0);(223.0,0.0);(224.0,0.0);(225.0,0.001);(226.0,0.006);(227.0,0.001);(228.0,0.0);(230.0,0.0);(232.0,0.0);(233.0,0.0);(236.0,0.0);(237.0,0.0);(238.0,0.004);(239.0,0.001);(240.0,0.046);(241.0,0.01);(242.0,0.005);(243.0,0.001);(244.0,0.0);(245.0,0.0);(246.0,0.0);(248.0,0.0);(249.0,0.0);(250.0,0.0);(252.0,0.0);(253.0,0.0);(254.0,0.002);(255.0,0.002);(256.0,0.0);(257.0,0.0);(258.0,0.0);(260.0,0.0);(261.0,0.0);(265.0,0.0);(266.0,0.0);(268.0,0.0);(270.0,0.0);(271.0,0.0);(272.0,0.0);(274.0,0.0);(275.0,0.0);(278.0,0.0);(280.0,0.0);(285.0,0.0);(286.0,0.0);(287.0,0.0);(288.0,0.0);(290.0,0.0);(291.0,0.0);(293.0,0.0);(295.0,0.0);(297.0,0.0);(298.0,0.0);(299.0,0.0);(301.0,0.0);(302.0,0.0);(303.0,0.0);(307.0,0.0);(308.0,0.0);(309.0,0.0);(310.0,0.0);(313.0,0.0);(314.0,0.0);(315.0,0.0);(317.0,0.0);(318.0,0.0);(320.0,0.0);(324.0,0.0);(325.0,0.0);(326.0,0.0);(328.0,0.0);(329.0,0.0);(330.0,0.0);(332.0,0.0);(333.0,0.0);(334.0,0.0);(335.0,0.0);(336.0,0.0);(337.0,0.0);(338.0,0.0);(340.0,0.0);(342.0,0.0);(343.0,0.0);(344.0,0.0);(345.0,0.0);(347.0,0.0);(349.0,0.0);(353.0,0.0);(354.0,0.0);(359.0,0.0);(362.0,0.0);(363.0,0.0);(364.0,0.0);(365.0,0.0);(366.0,0.0);(368.0,0.0);(369.0,0.0);(370.0,0.0);(371.0,0.0);(373.0,0.0);(374.0,0.0);(376.0,0.0);(378.0,0.0);(382.0,0.0);(383.0,0.0);(384.0,0.0);(386.0,0.0);(388.0,0.0);(389.0,0.0);(391.0,0.0);(393.0,0.0);(397.0,0.0);(398.0,0.0);(400.0,0.0);(401.0,0.0);(402.0,0.0);(405.0,0.0);(406.0,0.0);(408.0,0.0);(410.0,0.0);(411.0,0.0);(412.0,0.0);(413.0,0.0);(414.0,0.0);(416.0,0.0);(417.0,0.0);(418.0,0.0);(419.0,0.0);(420.0,0.0);(423.0,0.0);(425.0,0.0);(430.0,0.0);(432.0,0.0);(433.0,0.0);(434.0,0.0);(436.0,0.0);(439.0,0.0);(440.0,0.0);(441.0,0.0);(443.0,0.0);(444.0,0.0);(445.0,0.0);(447.0,0.0);(448.0,0.0);(449.0,0.0);(451.0,0.0);(456.0,0.0);(457.0,0.0);(461.0,0.0);(462.0,0.0);(463.0,0.0);(464.0,0.0);(468.0,0.0);(469.0,0.0);(470.0,0.0);(473.0,0.0);(474.0,0.0);(475.0,0.0);(476.0,0.0);(478.0,0.0);(479.0,0.0);(480.0,0.0);(481.0,0.0);(483.0,0.0);(484.0,0.0);(485.0,0.0);(486.0,0.0);(487.0,0.0);(490.0,0.0);(491.0,0.0);(492.0,0.0);(493.0,0.0);(494.0,0.0);(495.0,0.0);(496.0,0.0);(497.0,0.0);(498.0,0.0);(499.0,0.0);(500.0,0.0);(501.0,0.0);(502.0,0.0);(503.0,0.0);(505.0,0.0);(506.0,0.0);(507.0,0.0);(508.0,0.0);(510.0,0.0);(511.0,0.0);(514.0,0.0);(516.0,0.0);(517.0,0.0);(519.0,0.0);(520.0,0.0);(521.0,0.0);(522.0,0.0);(523.0,0.0);(531.0,0.0);(533.0,0.0);(534.0,0.0);(535.0,0.0);(537.0,0.0);(538.0,0.0);(540.0,0.0);(542.0,0.0);(543.0,0.0);(544.0,0.0);(547.0,0.0);(549.0,0.0);(551.0,0.0);(555.0,0.0);(556.0,0.0);(558.0,0.0);(559.0,0.0);(561.0,0.0);(563.0,0.0);(565.0,0.0);(567.0,0.0);(568.0,0.0);(569.0,0.0);(570.0,0.0);(573.0,0.0);(578.0,0.0);(581.0,0.0);(582.0,0.0);(583.0,0.0);(586.0,0.0);(587.0,0.0);(588.0,0.0);(589.0,0.0);(590.0,0.0);(591.0,0.0);(593.0,0.0);(595.0,0.0);(597.0,0.0);(598.0,0.0);(599.0,0.0);(600.0,0.0)
GC-MSGC-MSNot AvailableNot AvailableView Spectrum(70.0,0.024);(71.0,0.013);(72.0,0.031);(76.0,0.003);(77.0,0.012);(78.0,0.002);(79.0,0.005);(80.0,0.002);(81.0,0.008);(82.0,0.006);(83.0,0.012);(84.0,0.039);(85.0,0.018);(86.0,0.559);(87.0,0.048);(88.0,0.02);(89.0,0.002);(90.0,0.001);(91.0,0.001);(92.0,0.001);(93.0,0.001);(94.0,0.002);(95.0,0.004);(96.0,0.006);(97.0,0.006);(98.0,0.016);(99.0,0.011);(100.0,0.254);(101.0,0.035);(102.0,0.022);(103.0,0.005);(104.0,0.002);(105.0,0.0);(106.0,0.0);(107.0,0.001);(108.0,0.001);(109.0,0.002);(110.0,0.007);(111.0,0.009);(112.0,0.02);(113.0,0.012);(114.0,0.009);(115.0,0.008);(116.0,0.02);(117.0,0.02);(118.0,0.005);(119.0,0.002);(120.0,0.001);(121.0,0.002);(122.0,0.001);(123.0,0.005);(124.0,0.004);(125.0,0.006);(126.0,0.005);(127.0,0.004);(128.0,0.004);(129.0,0.005);(130.0,0.089);(131.0,0.021);(132.0,0.011);(133.0,0.002);(134.0,0.001);(135.0,0.002);(136.0,0.002);(137.0,0.006);(138.0,0.006);(139.0,0.007);(140.0,0.004);(141.0,0.004);(142.0,0.004);(143.0,0.002);(144.0,0.005);(145.0,0.002);(146.0,0.012);(150.0,0.008);(151.0,0.005);(152.0,0.005);(153.0,0.019);(154.0,0.022);(155.0,0.008);(156.0,0.003);(157.0,0.001);(158.0,0.005);(159.0,0.001);(160.0,0.002);(161.0,0.0);(162.0,0.0);(163.0,0.0);(164.0,0.003);(165.0,0.002);(166.0,0.013);(167.0,0.005);(168.0,0.004);(169.0,0.001);(170.0,0.006);(171.0,0.002);(172.0,0.01);(173.0,0.003);(174.0,1.0);(175.0,0.188);(176.0,0.087);(177.0,0.011);(178.0,0.003);(179.0,0.001);(180.0,0.002);(181.0,0.004);(182.0,0.003);(183.0,0.002);(184.0,0.005);(185.0,0.003);(186.0,0.001);(187.0,0.0);(188.0,0.0);(189.0,0.0);(190.0,0.0);(191.0,0.0);(192.0,0.001);(193.0,0.001);(194.0,0.002);(195.0,0.003);(196.0,0.002);(197.0,0.005);(198.0,0.002);(199.0,0.002);(200.0,0.001);(201.0,0.0);(202.0,0.0);(203.0,0.0);(205.0,0.0);(206.0,0.0);(207.0,0.001);(208.0,0.003);(209.0,0.001);(210.0,0.002);(211.0,0.007);(212.0,0.004);(213.0,0.002);(214.0,0.001);(215.0,0.0);(216.0,0.0);(217.0,0.0);(218.0,0.0);(219.0,0.0);(220.0,0.0);(221.0,0.0);(222.0,0.003);(223.0,0.003);(224.0,0.049);(225.0,0.017);(226.0,0.173);(227.0,0.04);(228.0,0.016);(229.0,0.003);(230.0,0.001);(231.0,0.0);(232.0,0.0);(236.0,0.0);(237.0,0.0);(238.0,0.011);(239.0,0.004);(240.0,0.016);(241.0,0.004);(242.0,0.001);(243.0,0.0);(244.0,0.0);(245.0,0.0);(246.0,0.0);(250.0,0.0);(252.0,0.001);(253.0,0.0);(254.0,0.004);(255.0,0.001);(256.0,0.001);(257.0,0.0);(258.0,0.0);(259.0,0.0);(266.0,0.0);(267.0,0.0);(268.0,0.0);(269.0,0.0);(270.0,0.0);(271.0,0.0);(272.0,0.0);(273.0,0.0);(274.0,0.0);(275.0,0.0);(279.0,0.0);(280.0,0.0);(281.0,0.0);(282.0,0.001);(283.0,0.0);(284.0,0.0);(285.0,0.0);(286.0,0.0);(287.0,0.0);(288.0,0.0);(289.0,0.0);(294.0,0.0);(295.0,0.0);(296.0,0.001);(297.0,0.0);(298.0,0.0);(299.0,0.0);(300.0,0.0);(302.0,0.0);(303.0,0.0);(304.0,0.0);(309.0,0.0);(310.0,0.003);(311.0,0.004);(312.0,0.129);(313.0,0.04);(314.0,0.019);(315.0,0.004);(316.0,0.001);(317.0,0.0);(318.0,0.0);(319.0,0.0);(320.0,0.0);(321.0,0.0);(324.0,0.0);(325.0,0.0);(326.0,0.003);(327.0,0.002);(328.0,0.001);(329.0,0.0);(330.0,0.0);(331.0,0.0);(332.0,0.0);(334.0,0.0);(335.0,0.0);(348.0,0.0);(367.0,0.0);(368.0,0.0);(391.0,0.0);(400.0,0.0);(402.0,0.0);(425.0,0.0);(431.0,0.0);(433.0,0.0);(463.0,0.0);(467.0,0.0);(484.0,0.0);(506.0,0.0);(519.0,0.0);(528.0,0.0);(549.0,0.0);(568.0,0.0);(569.0,0.0);(587.0,0.0);(588.0,0.0);(594.0,0.0);(595.0,0.0)
GC-MSGC-MSNot AvailableNot AvailableView Spectrum(70.0,0.039);(71.0,0.015);(72.0,0.054);(76.0,0.004);(77.0,0.009);(78.0,0.001);(79.0,0.005);(80.0,0.004);(81.0,0.027);(82.0,0.021);(83.0,0.022);(84.0,0.068);(85.0,0.025);(86.0,0.043);(87.0,0.009);(88.0,0.005);(89.0,0.001);(90.0,0.0);(91.0,0.0);(92.0,0.001);(93.0,0.002);(94.0,0.002);(95.0,0.004);(96.0,0.011);(97.0,0.008);(98.0,0.028);(99.0,0.009);(100.0,0.016);(101.0,0.004);(102.0,0.158);(103.0,0.015);(104.0,0.006);(105.0,0.0);(106.0,0.0);(107.0,0.001);(108.0,0.001);(109.0,0.004);(110.0,0.012);(111.0,0.015);(112.0,0.021);(113.0,0.016);(114.0,0.004);(115.0,0.002);(116.0,0.002);(117.0,0.0);(118.0,0.0);(120.0,0.0);(121.0,0.002);(122.0,0.001);(123.0,0.004);(124.0,0.004);(125.0,0.007);(126.0,0.013);(127.0,0.005);(128.0,0.002);(129.0,0.0);(130.0,0.004);(131.0,0.001);(132.0,0.0);(133.0,0.0);(134.0,0.0);(135.0,0.002);(136.0,0.003);(137.0,0.003);(138.0,0.005);(139.0,0.01);(140.0,0.012);(141.0,0.003);(142.0,0.001);(143.0,0.0);(144.0,0.0);(146.0,0.0);(150.0,0.004);(151.0,0.003);(152.0,0.013);(153.0,0.016);(154.0,1.0);(155.0,0.143);(156.0,0.043);(157.0,0.004);(158.0,0.001);(159.0,0.0);(160.0,0.0);(161.0,0.0);(164.0,0.0);(165.0,0.001);(166.0,0.012);(167.0,0.007);(168.0,0.027);(169.0,0.004);(170.0,0.002);(171.0,0.001);(172.0,0.0);(173.0,0.0);(174.0,0.0);(176.0,0.0);(177.0,0.0);(178.0,0.0);(179.0,0.0);(180.0,0.001);(181.0,0.001);(182.0,0.003);(183.0,0.001);(184.0,0.002);(185.0,0.001);(186.0,0.0);(188.0,0.0);(190.0,0.0);(191.0,0.0);(192.0,0.0);(193.0,0.0);(195.0,0.0);(196.0,0.0);(197.0,0.0);(198.0,0.0);(199.0,0.0);(200.0,0.0);(202.0,0.0);(204.0,0.0);(205.0,0.0);(206.0,0.0);(207.0,0.0);(208.0,0.0);(211.0,0.003);(212.0,0.001);(213.0,0.0);(214.0,0.0);(215.0,0.0);(217.0,0.0);(218.0,0.0);(219.0,0.0);(220.0,0.0);(223.0,0.0);(224.0,0.0);(225.0,0.001);(226.0,0.006);(227.0,0.001);(228.0,0.0);(230.0,0.0);(232.0,0.0);(233.0,0.0);(236.0,0.0);(237.0,0.0);(238.0,0.004);(239.0,0.001);(240.0,0.046);(241.0,0.01);(242.0,0.005);(243.0,0.001);(244.0,0.0);(245.0,0.0);(246.0,0.0);(248.0,0.0);(249.0,0.0);(250.0,0.0);(252.0,0.0);(253.0,0.0);(254.0,0.002);(255.0,0.002);(256.0,0.0);(257.0,0.0);(258.0,0.0);(260.0,0.0);(261.0,0.0);(265.0,0.0);(266.0,0.0);(268.0,0.0);(270.0,0.0);(271.0,0.0);(272.0,0.0);(274.0,0.0);(275.0,0.0);(278.0,0.0);(280.0,0.0);(285.0,0.0);(286.0,0.0);(287.0,0.0);(288.0,0.0);(290.0,0.0);(291.0,0.0);(293.0,0.0);(295.0,0.0);(297.0,0.0);(298.0,0.0);(299.0,0.0);(301.0,0.0);(302.0,0.0);(303.0,0.0);(307.0,0.0);(308.0,0.0);(309.0,0.0);(310.0,0.0);(313.0,0.0);(314.0,0.0);(315.0,0.0);(317.0,0.0);(318.0,0.0);(320.0,0.0);(324.0,0.0);(325.0,0.0);(326.0,0.0);(328.0,0.0);(329.0,0.0);(330.0,0.0);(332.0,0.0);(333.0,0.0);(334.0,0.0);(335.0,0.0);(336.0,0.0);(337.0,0.0);(338.0,0.0);(340.0,0.0);(342.0,0.0);(343.0,0.0);(344.0,0.0);(345.0,0.0);(347.0,0.0);(349.0,0.0);(353.0,0.0);(354.0,0.0);(359.0,0.0);(362.0,0.0);(363.0,0.0);(364.0,0.0);(365.0,0.0);(366.0,0.0);(368.0,0.0);(369.0,0.0);(370.0,0.0);(371.0,0.0);(373.0,0.0);(374.0,0.0);(376.0,0.0);(378.0,0.0);(382.0,0.0);(383.0,0.0);(384.0,0.0);(386.0,0.0);(388.0,0.0);(389.0,0.0);(391.0,0.0);(393.0,0.0);(397.0,0.0);(398.0,0.0);(400.0,0.0);(401.0,0.0);(402.0,0.0);(405.0,0.0);(406.0,0.0);(408.0,0.0);(410.0,0.0);(411.0,0.0);(412.0,0.0);(413.0,0.0);(414.0,0.0);(416.0,0.0);(417.0,0.0);(418.0,0.0);(419.0,0.0);(420.0,0.0);(423.0,0.0);(425.0,0.0);(430.0,0.0);(432.0,0.0);(433.0,0.0);(434.0,0.0);(436.0,0.0);(439.0,0.0);(440.0,0.0);(441.0,0.0);(443.0,0.0);(444.0,0.0);(445.0,0.0);(447.0,0.0);(448.0,0.0);(449.0,0.0);(451.0,0.0);(456.0,0.0);(457.0,0.0);(461.0,0.0);(462.0,0.0);(463.0,0.0);(464.0,0.0);(468.0,0.0);(469.0,0.0);(470.0,0.0);(473.0,0.0);(474.0,0.0);(475.0,0.0);(476.0,0.0);(478.0,0.0);(479.0,0.0);(480.0,0.0);(481.0,0.0);(483.0,0.0);(484.0,0.0);(485.0,0.0);(486.0,0.0);(487.0,0.0);(490.0,0.0);(491.0,0.0);(492.0,0.0);(493.0,0.0);(494.0,0.0);(495.0,0.0);(496.0,0.0);(497.0,0.0);(498.0,0.0);(499.0,0.0);(500.0,0.0);(501.0,0.0);(502.0,0.0);(503.0,0.0);(505.0,0.0);(506.0,0.0);(507.0,0.0);(508.0,0.0);(510.0,0.0);(511.0,0.0);(514.0,0.0);(516.0,0.0);(517.0,0.0);(519.0,0.0);(520.0,0.0);(521.0,0.0);(522.0,0.0);(523.0,0.0);(531.0,0.0);(533.0,0.0);(534.0,0.0);(535.0,0.0);(537.0,0.0);(538.0,0.0);(540.0,0.0);(542.0,0.0);(543.0,0.0);(544.0,0.0);(547.0,0.0);(549.0,0.0);(551.0,0.0);(555.0,0.0);(556.0,0.0);(558.0,0.0);(559.0,0.0);(561.0,0.0);(563.0,0.0);(565.0,0.0);(567.0,0.0);(568.0,0.0);(569.0,0.0);(570.0,0.0);(573.0,0.0);(578.0,0.0);(581.0,0.0);(582.0,0.0);(583.0,0.0);(586.0,0.0);(587.0,0.0);(588.0,0.0);(589.0,0.0);(590.0,0.0);(591.0,0.0);(593.0,0.0);(595.0,0.0);(597.0,0.0);(598.0,0.0);(599.0,0.0);(600.0,0.0)
GC-MSGC-MSNot AvailableNot AvailableView Spectrum(70.0,0.024);(71.0,0.013);(72.0,0.031);(76.0,0.003);(77.0,0.012);(78.0,0.002);(79.0,0.005);(80.0,0.002);(81.0,0.008);(82.0,0.006);(83.0,0.012);(84.0,0.039);(85.0,0.018);(86.0,0.559);(87.0,0.048);(88.0,0.02);(89.0,0.002);(90.0,0.001);(91.0,0.001);(92.0,0.001);(93.0,0.001);(94.0,0.002);(95.0,0.004);(96.0,0.006);(97.0,0.006);(98.0,0.016);(99.0,0.011);(100.0,0.254);(101.0,0.035);(102.0,0.022);(103.0,0.005);(104.0,0.002);(105.0,0.0);(106.0,0.0);(107.0,0.001);(108.0,0.001);(109.0,0.002);(110.0,0.007);(111.0,0.009);(112.0,0.02);(113.0,0.012);(114.0,0.009);(115.0,0.008);(116.0,0.02);(117.0,0.02);(118.0,0.005);(119.0,0.002);(120.0,0.001);(121.0,0.002);(122.0,0.001);(123.0,0.005);(124.0,0.004);(125.0,0.006);(126.0,0.005);(127.0,0.004);(128.0,0.004);(129.0,0.005);(130.0,0.089);(131.0,0.021);(132.0,0.011);(133.0,0.002);(134.0,0.001);(135.0,0.002);(136.0,0.002);(137.0,0.006);(138.0,0.006);(139.0,0.007);(140.0,0.004);(141.0,0.004);(142.0,0.004);(143.0,0.002);(144.0,0.005);(145.0,0.002);(146.0,0.012);(150.0,0.008);(151.0,0.005);(152.0,0.005);(153.0,0.019);(154.0,0.022);(155.0,0.008);(156.0,0.003);(157.0,0.001);(158.0,0.005);(159.0,0.001);(160.0,0.002);(161.0,0.0);(162.0,0.0);(163.0,0.0);(164.0,0.003);(165.0,0.002);(166.0,0.013);(167.0,0.005);(168.0,0.004);(169.0,0.001);(170.0,0.006);(171.0,0.002);(172.0,0.01);(173.0,0.003);(174.0,1.0);(175.0,0.188);(176.0,0.087);(177.0,0.011);(178.0,0.003);(179.0,0.001);(180.0,0.002);(181.0,0.004);(182.0,0.003);(183.0,0.002);(184.0,0.005);(185.0,0.003);(186.0,0.001);(187.0,0.0);(188.0,0.0);(189.0,0.0);(190.0,0.0);(191.0,0.0);(192.0,0.001);(193.0,0.001);(194.0,0.002);(195.0,0.003);(196.0,0.002);(197.0,0.005);(198.0,0.002);(199.0,0.002);(200.0,0.001);(201.0,0.0);(202.0,0.0);(203.0,0.0);(205.0,0.0);(206.0,0.0);(207.0,0.001);(208.0,0.003);(209.0,0.001);(210.0,0.002);(211.0,0.007);(212.0,0.004);(213.0,0.002);(214.0,0.001);(215.0,0.0);(216.0,0.0);(217.0,0.0);(218.0,0.0);(219.0,0.0);(220.0,0.0);(221.0,0.0);(222.0,0.003);(223.0,0.003);(224.0,0.049);(225.0,0.017);(226.0,0.173);(227.0,0.04);(228.0,0.016);(229.0,0.003);(230.0,0.001);(231.0,0.0);(232.0,0.0);(236.0,0.0);(237.0,0.0);(238.0,0.011);(239.0,0.004);(240.0,0.016);(241.0,0.004);(242.0,0.001);(243.0,0.0);(244.0,0.0);(245.0,0.0);(246.0,0.0);(250.0,0.0);(252.0,0.001);(253.0,0.0);(254.0,0.004);(255.0,0.001);(256.0,0.001);(257.0,0.0);(258.0,0.0);(259.0,0.0);(266.0,0.0);(267.0,0.0);(268.0,0.0);(269.0,0.0);(270.0,0.0);(271.0,0.0);(272.0,0.0);(273.0,0.0);(274.0,0.0);(275.0,0.0);(279.0,0.0);(280.0,0.0);(281.0,0.0);(282.0,0.001);(283.0,0.0);(284.0,0.0);(285.0,0.0);(286.0,0.0);(287.0,0.0);(288.0,0.0);(289.0,0.0);(294.0,0.0);(295.0,0.0);(296.0,0.001);(297.0,0.0);(298.0,0.0);(299.0,0.0);(300.0,0.0);(302.0,0.0);(303.0,0.0);(304.0,0.0);(309.0,0.0);(310.0,0.003);(311.0,0.004);(312.0,0.129);(313.0,0.04);(314.0,0.019);(315.0,0.004);(316.0,0.001);(317.0,0.0);(318.0,0.0);(319.0,0.0);(320.0,0.0);(321.0,0.0);(324.0,0.0);(325.0,0.0);(326.0,0.003);(327.0,0.002);(328.0,0.001);(329.0,0.0);(330.0,0.0);(331.0,0.0);(332.0,0.0);(334.0,0.0);(335.0,0.0);(348.0,0.0);(367.0,0.0);(368.0,0.0);(391.0,0.0);(400.0,0.0);(402.0,0.0);(425.0,0.0);(431.0,0.0);(433.0,0.0);(463.0,0.0);(467.0,0.0);(484.0,0.0);(506.0,0.0);(519.0,0.0);(528.0,0.0);(549.0,0.0);(568.0,0.0);(569.0,0.0);(587.0,0.0);(588.0,0.0);(594.0,0.0);(595.0,0.0)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(26.00252462,0.8741977106);(28.01817382,4.476996858);(29.02599842,0.7865087079);(30.03382302,30.21174465);(31.04164762,1.22756529);(32.04947222,1.12286363);(39.02292522,0.9426024022);(40.01817382,0.7774025971);(41.02599842,0.7701231045);(42.03382302,0.9284499847);(43.04164762,1.024973645);(44.04947222,1.411286708);(54.03382302,1.950131151);(56.04947222,1.357473026);(68.03689622,1.617509793);(68.04947222,0.9195195419);(69.04472082,0.9668226218);(70.05254542,1.112747234);(71.06037002,1.19275907);(79.02907162,0.8537519602);(80.03689622,4.36221924);(81.04472082,9.103114878);(82.05254542,6.409729302);(83.06037002,4.50263452);(84.06819462,3.674484626);(85.07601922,2.165894394);(94.05254542,1.929676268);(95.06037002,3.011359387);(109.0634432,0.6624001205);(110.0712678,3.341607832);(111.0790924,6.311449752)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(28.01817382,2.60805654);(30.03382302,25.63673367);(42.03382302,1.323831371);(43.04164762,1.067076166);(44.04947222,1.499529184);(56.04947222,1.59230317);(68.03689622,1.441048216);(68.04947222,1.135925728);(80.03689622,3.692591521);(81.04472082,15.10616289);(82.05254542,5.196494401);(83.06037002,3.920097142);(84.06819462,2.983670044);(85.07601922,1.718983901);(94.05254542,1.730997472);(95.06037002,2.38215844);(110.0712678,2.315116365);(111.0790924,5.422546315)
LC-MS/MSQuattro_QQQPositivelowView Spectrum(83.047,8.26);(95.04,100.0);(111.998,76.652)
LC-MS/MSQuattro_QQQPositivemedView Spectrum(41.332,57.872);(68.041,97.872);(81.853,27.66);(83.25,9.255);(94.993,100.0);(111.881,12.128)
LC-MS/MSQuattro_QQQPositivehighView Spectrum(41.316,100.0);(42.456,10.938);(54.229,51.736);(55.377,23.958);(67.854,50.0);(81.111,68.403);(82.352,28.125);(94.829,42.708);(111.991,20.139)
LC-MS/MSLC-ESI-QQ (API3000, Applied Biosystems)PositiveNot AvailableView Spectrum(40.2,0.001001001);(76.0,0.001001001);(78.1,0.001001001);(79.9,0.003003003);(83.1,0.006006006);(94.2,0.001001001);(95.0,0.1021021021);(112.1,1.0)
LC-MS/MSLC-ESI-QQ (API3000, Applied Biosystems)PositiveNot AvailableView Spectrum(41.3,0.001001001);(67.2,0.001001001);(68.0,0.032032032);(77.7,0.001001001);(79.9,0.002002002);(82.1,0.004004004);(83.1,0.0810810811);(86.0,0.001001001);(95.1,1.0);(110.0,0.001001001);(112.1,0.1721721722)
LC-MS/MSLC-ESI-QQ (API3000, Applied Biosystems)PositiveNot AvailableView Spectrum(41.0,0.023023023);(54.2,0.005005005);(54.9,0.002002002);(55.9,0.005005005);(67.1,0.029029029);(68.0,0.4294294294);(69.1,0.001001001);(78.0,0.008008008);(80.3,0.002002002);(81.0,0.015015015);(82.2,0.0570570571);(83.1,0.1341341341);(86.2,0.002002002);(93.2,0.001001001);(95.1,1.0);(96.0,0.001001001);(112.3,0.008008008);(349.8,0.001001001)
LC-MS/MSLC-ESI-QQ (API3000, Applied Biosystems)PositiveNot AvailableView Spectrum(11.1,0.002002002);(39.1,0.016016016);(40.9,0.2672672673);(42.1,0.033033033);(54.2,0.0980980981);(55.4,0.036036036);(56.2,0.0580580581);(62.3,0.002002002);(67.0,0.1701701702);(68.2,1.0);(68.8,0.012012012);(78.0,0.023023023);(80.2,0.01001001);(81.1,0.2982982983);(82.3,0.2172172172);(83.3,0.1711711712);(86.5,0.002002002);(92.7,0.003003003);(95.2,0.6136136136)
LC-MS/MSLC-ESI-QQ (API3000, Applied Biosystems)PositiveNot AvailableView Spectrum(29.6,0.011011011);(39.0,0.1621621622);(41.0,0.6666666667);(42.1,0.0810810811);(54.0,0.4844844845);(55.0,0.1221221221);(56.2,0.0880880881);(66.6,0.029029029);(67.0,0.2702702703);(67.9,0.6126126126);(69.1,0.034034034);(78.1,0.02002002);(81.1,1.0);(82.0,0.2902902903);(83.1,0.0790790791);(95.2,0.1601601602)
LC-MS/MSLC-ESI-QTOF (UPLC Q-Tof Premier, Waters)PositiveNot AvailableView Spectrum(95.0597,0.043043043);(112.0269,0.036036036);(112.0874,1.0)
LC-MS/MSNot AvailablenegativeNot AvailableView Spectrum(65.997002,7.901573);(67.017273,0.394209);(71.6903,0.422867);(76.656479,0.347409);(80.036537,26.294228);(81.039589,0.800009);(81.044388,22.212612);(82.01593,0.640637);(109.028267,0.75624);(109.03923,1.471252);(110.023483,2.537914);(110.071075,100.0);(110.974258,0.494208);(110.998856,19.665947);(111.007133,2.694467);(111.018562,4.566544);(111.043633,0.921749);(111.067917,0.438498);(111.074348,3.40831);(112.026566,1.877294)
LC-MS/MSLC-ESI-QQpositiveNot AvailableView Spectrum(40.2,0.011913);(76.0,0.061265);(78.1,0.023825);(79.9,0.328449);(83.1,0.634775);(94.2,0.022124);(95.0,10.173414);(112.1,100.0)
LC-MS/MSLC-ESI-QQpositiveNot AvailableView Spectrum(41.3,0.012372);(67.2,0.0897);(68.0,3.17043);(77.7,0.034024);(79.9,0.173214);(82.1,0.377358);(83.1,8.144139);(86.0,0.068048);(95.1,100.0);(110.0,0.021652);(112.1,17.219301)
LC-MS/MSLC-ESI-QQpositiveNot AvailableView Spectrum(41.0,2.32692);(54.2,0.460451);(54.9,0.189114);(55.9,0.534452);(67.1,2.951817);(68.0,42.978129);(69.1,0.131557);(78.0,0.814011);(80.3,0.222003);(81.0,1.471797);(82.2,5.706298);(83.1,13.402401);(86.2,0.230225);(93.2,0.090446);(95.1,100.0);(96.0,0.115113);(112.3,0.805789);(349.8,0.016445)
LC-MS/MSLC-ESI-QQpositiveNot AvailableView Spectrum(11.1,0.221729);(39.1,1.552106);(40.9,26.740576);(42.1,3.325942);(54.2,9.844789);(55.4,3.636364);(56.2,5.809313);(62.3,0.221729);(67.0,17.028825);(68.2,100.0);(68.8,1.197339);(78.0,2.305987);(80.2,1.019956);(81.1,29.844789);(82.3,21.72949);(83.3,17.073171);(86.5,0.221729);(92.7,0.266075);(95.2,61.374723)
LC-MS/MSLC-ESI-QQpositiveNot AvailableView Spectrum(29.6,1.126126);(39.0,16.216216);(41.0,66.666667);(42.1,8.108108);(54.0,48.423423);(55.0,12.162162);(56.2,8.783784);(66.6,2.927928);(67.0,27.027027);(67.9,61.261261);(69.1,3.378378);(78.1,2.027027);(81.1,100.0);(82.0,29.054054);(83.1,7.882883);(95.2,15.990991)
LC-MS/MSLC-ESI-QTOFpositiveNot AvailableView Spectrum(95.0597,4.265947);(112.0269,3.553831);(112.0874,100.0)
LC-MS/MSNot AvailablepositiveNot AvailableView Spectrum(52.185875,0.048657);(60.348534,0.039888);(67.761993,0.046894);(68.05014,1.236694);(73.661293,0.066597);(74.061165,0.043801);(77.540276,0.03955);(78.043503,0.043341);(82.053009,0.076648);(83.060867,8.543167);(84.064178,0.080968);(88.407906,0.044921);(88.955566,0.046037);(95.029434,0.13384);(95.060806,100.0);(95.090668,0.149246);(95.093758,0.046269);(96.057632,0.078534);(96.064041,1.107185);(96.081047,0.048733);(112.087135,52.939548);(113.084122,0.073754);(113.090202,0.649406);(117.648064,0.050171)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(41.04037,10.1);(56.04985,1.2);(67.04387,1.7);(68.05144,41.1);(81.04591,1.5);(82.05362,5.3);(83.06248,9.3);(95.06133,100.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(39.0225,26.8);(41.03845,100.0);(42.03336,19.1);(51.02201,7.0);(52.01715,3.6);(53.03822,4.0);(54.03372,73.0);(55.04148,12.5);(56.04911,6.0);(67.04077,25.2);(68.04944,49.1);(69.04351,3.8);(81.04435,41.8);(82.05242,21.6);(83.0617,4.4);(94.70801,2.2)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(65.997,7.9);(80.03654,26.29);(81.04439,22.21);(109.03923,1.47);(110.07108,100.0);(110.99886,19.67);(112.02657,1.88)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(39.0221,26.23);(41.038,100.0);(42.033,18.6);(51.023,1.19);(54.0336,40.34);(55.0412,12.69);(56.0492,7.35);(67.0416,11.27);(68.0495,33.69);(81.0451,25.38);(82.0526,12.02);(83.0603,3.91);(95.0611,9.42)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(41.038,10.55);(56.049,1.05);(67.0414,1.79);(68.0492,35.65);(82.053,3.69);(83.0606,10.0);(95.0602,100.0);(112.0876,1.97)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(68.05142,5.0);(83.06097,6.9);(95.06111,100.0);(112.08744,25.2)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(112.0878,100.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(68.0493,2.89);(83.0604,8.08);(95.0603,100.0);(112.087,52.06)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(39.02461,17.9);(40.02933,5.1);(41.04035,100.0);(42.03626,21.4);(44.059,3.4);(51.02416,1.6);(54.03588,95.1);(55.04592,6.5);(56.05096,16.1);(67.04339,29.6);(68.05246,73.7);(78.03306,4.8);(81.04637,61.4);(82.05337,28.3);(83.06005,8.9);(95.06193,28.4)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(68.05011,1.19);(83.06084,8.39);(95.06079,100.0);(96.06401,1.03);(112.08709,51.84)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(68.05014,1.24);(83.06087,8.54);(95.06081,100.0);(96.06404,1.11);(112.08714,52.94)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(41.03829,2.1);(68.04931,3.2);(83.0599,7.5);(95.06041,100.0);(112.08728,26.1)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(41.03856,10.5);(54.03334,1.8);(56.04982,2.3);(67.04121,1.9);(68.04932,57.0);(81.04516,1.5);(82.05236,4.5);(83.06095,8.6);(95.06042,100.0);(112.08714,2.1)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(27.0234751,0.0325341589);(28.01872406,0.0413786934);(29.03912516,0.0325463731);(30.03437413,0.1129968534);(41.03912516,0.0083667238);(42.03437413,0.0141241059);(43.0296231,0.0098334588);(44.05002419,0.1767515096);(45.04527316,0.0134515248);(46.06567426,0.0579838337);(51.0234751,0.0438110722);(52.01872406,0.1565597532);(53.03912516,0.2018479935);(54.03437413,0.0694319447);(55.0296231,0.0002545164);(56.05002419,0.0349848774);(58.06567426,0.0270562264);(66.03437413,0.2764934872);(67.0296231,0.483897617);(68.05002419,0.7786591464);(69.04527316,0.2393871092);(70.06567426,0.1079674425);(71.06092322,0.0269022548);(78.03437413,0.4655431939);(79.0296231,0.0560428716);(81.04527316,3.669945037);(83.06092322,1.025695603);(85.07657329,0.9053394093);(95.06092322,44.50846115);(96.05617219,0.0960580287);(112.0874723,46.32569403)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(27.0234751,0.0509457389);(28.01872406,0.0516359555);(29.03912516,0.0371273199);(30.03437413,0.3887609985);(41.03912516,0.2420726239);(42.03437413,0.0269868781);(43.0296231,0.0603864536);(44.05002419,0.3480956712);(45.04527316,0.099282071);(46.06567426,0.3323316958);(51.0234751,0.4018265215);(52.01872406,0.1736018974);(53.03912516,0.268171017);(54.03437413,1.198565282);(55.0296231,0.0010475551);(56.05002419,0.8103613078);(58.06567426,0.2233418319);(66.03437413,1.329738422);(67.0296231,0.4481353749);(68.05002419,9.513106286);(69.04527316,0.3218968401);(70.06567426,0.1627007964);(71.06092322,0.0091198497);(78.03437413,0.1890276298);(79.0296231,0.2360693639);(81.04527316,3.832300301);(83.06092322,5.135290431);(85.07657329,8.85188523);(95.06092322,45.49717809);(96.05617219,0.10936826);(112.0874723,19.64964231)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(27.0234751,1.674895218);(28.01872406,0.9897019952);(29.03912516,1.224233609);(30.03437413,0.8026667759);(41.03912516,2.97909263);(42.03437413,0.897515017);(43.0296231,0.2893793163);(44.05002419,2.819852909);(45.04527316,0.3299201782);(46.06567426,1.077509822);(51.0234751,2.457423476);(52.01872406,6.765228088);(53.03912516,5.314904496);(54.03437413,12.5503802);(55.0296231,0.2804938907);(56.05002419,3.959247559);(58.06567426,0.9575704213);(66.03437413,4.151843439);(67.0296231,4.989055972);(68.05002419,13.316539);(69.04527316,1.71765249);(70.06567426,0.3039633261);(71.06092322,0.2729257156);(78.03437413,2.75208991);(79.0296231,1.512458198);(81.04527316,11.68932691);(83.06092322,2.411332129);(85.07657329,1.447322511);(95.06092322,9.528231419);(96.05617219,0.1993487541);(112.0874723,0.3378946289)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(15.0234751,0.0049244749);(16.01872406,1.351579615);(26.003074,0.3488260442);(27.0234751,0.0102546015);(28.01872406,0.4925094551);(30.03437413,0.5284693049);(40.01872406,0.009206398);(41.01397303,0.7060426915);(42.03437413,0.242382672);(43.0296231,0.6125187568);(44.05002419,0.4064679024);(45.04527316,0.1466459184);(52.01872406,0.0046384591);(53.01397303,0.2726275767);(54.03437413,0.0090615586);(55.0296231,0.0498642615);(56.05002419,0.0045017207);(57.04527316,0.0696731321);(59.06092322,0.0242954753);(64.01872406,0.0122293392);(65.01397303,0.5654572512);(66.03437413,0.1813354137);(67.0296231,0.4344378095);(68.05002419,0.0527712175);(69.04527316,0.019493639);(79.0296231,1.189618815);(81.04527316,7.981559454);(83.06092322,2.08247876);(93.04527316,1.045296227);(94.04052213,0.0544809399);(110.0718223,81.08635111)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(15.0234751,0.1566669603);(16.01872406,1.410385348);(26.003074,0.3644913541);(27.0234751,0.0334288696);(28.01872406,1.35351479);(30.03437413,1.281466812);(40.01872406,0.1827957237);(41.01397303,1.054260648);(42.03437413,1.031790656);(43.0296231,0.1625134726);(44.05002419,2.017433272);(45.04527316,0.0493200389);(50.003074,0.0274035289);(52.01872406,0.2366569512);(53.01397303,0.1104914697);(54.03437413,0.6194204951);(55.0296231,0.1323911843);(56.05002419,0.1759722705);(57.04527316,0.3772501093);(64.01872406,0.0173521722);(65.01397303,2.165661369);(66.03437413,0.4822164321);(67.0296231,2.481727194);(68.05002419,0.2895827947);(69.04527316,0.36254587);(79.0296231,2.007387144);(81.04527316,12.78443196);(83.06092322,6.833701749);(93.04527316,4.383551447);(94.04052213,1.148948846);(110.0718223,56.26523907)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(15.0234751,0.9855966942);(16.01872406,1.704701015);(26.003074,4.140242455);(27.0234751,0.8979358833);(28.01872406,4.230867933);(30.03437413,1.354142914);(40.01872406,2.23243301);(41.01397303,11.77155223);(42.03437413,6.720303238);(43.0296231,2.532855673);(44.05002419,6.283663208);(45.04527316,0.3292367336);(50.003074,0.3549015361);(52.01872406,6.294857354);(53.01397303,0.4514413931);(54.03437413,3.301119693);(55.0296231,0.4365246768);(56.05002419,0.5502162964);(64.01872406,0.7671399398);(65.01397303,7.809453234);(66.03437413,5.898800984);(67.0296231,4.66815434);(68.05002419,0.3452761369);(69.04527316,0.5605443245);(77.01397303,0.4363200395);(79.0296231,4.239142668);(81.04527316,8.748394228);(83.06092322,2.916317963);(93.04527316,6.316379665);(94.04052213,1.133376452);(110.0718223,1.588108086)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(110.07237,100.0);(110.07237,100.0);(110.07237,100.0);(110.07237,100.0);(110.07237,100.0);(110.07237,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(41.01452,11.02);(67.03017,31.13);(67.03017,31.13);(67.03017,31.13);(67.03017,31.13);(69.04582,16.66);(69.04582,16.66);(81.04582,19.53);(81.04582,19.53);(81.04582,19.53);(81.04582,19.53);(81.04582,19.53);(83.06147,7.21);(83.06147,7.21);(83.06147,7.21);(83.06147,7.21);(93.04582,8.08);(93.04582,8.08);(93.04582,8.08);(93.04582,8.08);(93.04582,8.08);(93.04582,8.08);(110.07237,100.0);(110.07237,100.0);(110.07237,100.0);(110.07237,100.0);(110.07237,100.0);(110.07237,100.0)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(40.01927,57.48);(41.01452,100.0);(52.01927,16.9);(64.01927,13.61);(65.01452,34.12);(65.01452,34.12);(66.03492,36.56);(66.03492,36.56);(67.03017,96.65);(67.03017,96.65);(67.03017,96.65);(67.03017,96.65)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(95.06037,100.0);(95.06037,100.0);(95.06037,100.0);(95.06037,100.0);(95.06037,100.0);(95.06037,100.0);(95.06037,100.0);(95.06037,100.0);(112.08692,63.27);(112.08692,63.27);(112.08692,63.27);(112.08692,63.27);(112.08692,63.27);(112.08692,63.27)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(41.03858,7.36);(42.03383,11.64);(42.03383,11.64);(68.04948,22.08);(68.04948,22.08);(68.04948,22.08);(68.04948,22.08);(78.03383,14.52);(78.03383,14.52);(95.06037,100.0);(95.06037,100.0);(95.06037,100.0);(95.06037,100.0);(95.06037,100.0);(95.06037,100.0);(95.06037,100.0);(95.06037,100.0)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(39.02293,22.1);(41.03858,36.93);(42.03383,25.34);(42.03383,25.34);(44.04948,17.17);(44.04948,17.17);(54.03383,63.25);(54.03383,63.25);(56.04948,67.41);(56.04948,67.41);(66.03383,40.37);(66.03383,40.37);(66.03383,40.37);(68.04948,100.0);(68.04948,100.0);(68.04948,100.0);(68.04948,100.0);(78.03383,14.82);(78.03383,14.82);(81.04472,18.78);(81.04472,18.78);(81.04472,18.78);(81.04472,18.78);(81.04472,18.78);(81.04472,18.78);(81.04472,18.78);(83.06037,28.28);(83.06037,28.28);(83.06037,28.28);(83.06037,28.28);(83.06037,28.28);(83.06037,28.28);(83.06037,28.28);(83.06037,28.28);(83.06037,28.28)

Food Sources

NameGroup
BananaFruit, Tropical fruits PublicationsShow
SpinachVegetables, Leaf vegetables PublicationsShow
Sweet orangeFruit, Citrus PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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