metabolite

Showing entry for Indole-3-acetic acid

Identification

PhytoHub ID
PHUB002946
Name
Indole-3-acetic acid
Systematic Name
Not Available
Synonyms
  • (1H-Indol-3-yl)acetic acid
CAS Number
Not Available
Average Mass
175.187
Monoisotopic Mass
175.063328534
Chemical Formula
C10H9NO2
IUPAC Name
Not Available
InChI Key
SEOVTRFCIGRIMH-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
SMILES
OC(=O)CC1=CNC2=C1C=CC=C2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
Not Available
Hydrogen Donors
Not Available
Rotatable Bond Count
Not Available
Polar Surface Area
Not Available
Refractivity
Not Available
Polarizability
Not Available
Formal Charge
Not Available
Physiological Charge
Not Available
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
Not Available
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
N-containing compound metabolites
Class
Amine metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Broccoli and mustard glucosinolatesN-containing compoundsGlucosinolatesNot AvailableShow Food Phytochemical

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(82.0,0.001001001);(83.0,0.003003003);(84.0,0.005005005);(85.0,0.001001001);(87.0,0.002002002);(89.0,0.005005005);(90.0,0.002002002);(91.0,0.004004004);(92.0,0.003003003);(93.0,0.005005005);(99.0,0.001001001);(100.0,0.002002002);(101.0,0.014014014);(102.0,0.041041041);(103.0,0.017017017);(104.0,0.004004004);(105.0,0.007007007);(107.0,0.001001001);(108.0,0.001001001);(113.0,0.001001001);(115.0,0.011011011);(117.0,0.011011011);(118.0,0.002002002);(119.0,0.006006006);(121.0,0.001001001);(127.0,0.001001001);(128.0,0.018018018);(129.0,0.03003003);(130.0,0.037037037);(131.0,0.014014014);(132.0,0.004004004);(133.0,0.004004004);(134.0,0.001001001);(140.0,0.003003003);(141.0,0.002002002);(142.0,0.002002002);(143.0,0.008008008);(144.0,0.007007007);(145.0,0.035035035);(146.0,0.009009009);(147.0,0.045045045);(148.0,0.006006006);(149.0,0.003003003);(152.0,0.006006006);(154.0,0.001001001);(155.0,0.001001001);(156.0,0.014014014);(157.0,0.004004004);(158.0,0.001001001);(159.0,0.003003003);(160.0,0.012012012);(161.0,0.004004004);(162.0,0.002002002);(168.0,0.001001001);(169.0,0.001001001);(170.0,0.015015015);(171.0,0.004004004);(172.0,0.014014014);(173.0,0.001001001);(174.0,0.003003003);(175.0,0.001001001);(183.0,0.001001001);(184.0,0.006006006);(185.0,0.003003003);(186.0,0.042042042);(187.0,0.02002002);(188.0,0.005005005);(189.0,0.001001001);(193.0,0.001001001);(198.0,0.002002002);(199.0,0.003003003);(200.0,0.0510510511);(201.0,0.015015015);(202.0,1.0);(203.0,0.1601601602);(204.0,0.036036036);(216.0,0.001001001);(217.0,0.001001001);(218.0,0.001001001);(229.0,0.002002002);(230.0,0.003003003);(231.0,0.002002002);(244.0,0.001001001);(246.0,0.001001001);(247.0,0.001001001);(249.0,0.001001001);(260.0,0.002002002);(275.0,0.003003003);(276.0,0.019019019);(277.0,0.01001001);(278.0,0.001001001);(303.0,0.001001001);(304.0,0.028028028);(305.0,0.004004004);(306.0,0.001001001);(318.0,0.007007007);(319.0,0.0920920921);(320.0,0.019019019);(321.0,0.004004004);(322.0,0.001001001)
GC-MSGC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)PositiveNot AvailableView Spectrum(82.0,0.004004004);(88.0,0.005005005);(89.0,0.007007007);(90.0,0.002002002);(91.0,0.014014014);(92.0,0.001001001);(96.0,0.001001001);(97.0,0.003003003);(98.0,0.009009009);(99.0,0.007007007);(101.0,0.02002002);(102.0,0.0590590591);(103.0,0.022022022);(104.0,0.01001001);(105.0,0.011011011);(107.0,0.003003003);(109.0,0.002002002);(113.0,0.004004004);(114.0,0.009009009);(115.0,0.02002002);(116.0,0.014014014);(117.0,0.017017017);(118.0,0.003003003);(119.0,0.008008008);(123.0,0.004004004);(125.0,0.004004004);(126.0,0.005005005);(128.0,0.034034034);(129.0,0.0690690691);(130.0,0.0550550551);(131.0,0.02002002);(132.0,0.007007007);(133.0,0.007007007);(134.0,0.009009009);(135.0,0.002002002);(137.0,0.001001001);(138.0,0.002002002);(140.0,0.004004004);(141.0,0.007007007);(142.0,0.003003003);(143.0,0.008008008);(144.0,0.014014014);(145.0,0.045045045);(146.0,0.011011011);(147.0,0.045045045);(148.0,0.002002002);(150.0,0.001001001);(151.0,0.004004004);(152.0,0.006006006);(153.0,0.008008008);(154.0,0.008008008);(155.0,0.001001001);(156.0,0.023023023);(157.0,0.013013013);(158.0,0.008008008);(159.0,0.013013013);(160.0,0.02002002);(161.0,0.009009009);(162.0,0.009009009);(163.0,0.008008008);(164.0,0.006006006);(165.0,0.011011011);(166.0,0.003003003);(167.0,0.005005005);(168.0,0.008008008);(169.0,0.012012012);(170.0,0.027027027);(171.0,0.005005005);(172.0,0.021021021);(173.0,0.005005005);(174.0,0.006006006);(175.0,0.007007007);(176.0,0.006006006);(177.0,0.007007007);(178.0,0.003003003);(179.0,0.003003003);(181.0,0.007007007);(182.0,0.01001001);(183.0,0.003003003);(184.0,0.016016016);(185.0,0.007007007);(186.0,0.0650650651);(187.0,0.036036036);(188.0,0.01001001);(189.0,0.001001001);(190.0,0.003003003);(191.0,0.002002002);(192.0,0.005005005);(193.0,0.006006006);(194.0,0.001001001);(195.0,0.004004004);(197.0,0.001001001);(198.0,0.001001001);(199.0,0.007007007);(200.0,0.0580580581);(201.0,0.02002002);(202.0,1.0);(203.0,0.1801801802);(204.0,0.0540540541);(205.0,0.01001001);(206.0,0.005005005);(207.0,0.002002002);(209.0,0.001001001);(210.0,0.003003003);(211.0,0.002002002);(213.0,0.008008008);(214.0,0.003003003);(215.0,0.005005005);(216.0,0.009009009);(217.0,0.005005005);(218.0,0.001001001);(219.0,0.003003003);(225.0,0.001001001);(226.0,0.003003003);(227.0,0.001001001);(228.0,0.004004004);(229.0,0.004004004);(230.0,0.005005005);(231.0,0.005005005);(233.0,0.001001001);(234.0,0.001001001);(237.0,0.002002002);(238.0,0.001001001);(240.0,0.003003003);(245.0,0.001001001);(248.0,0.003003003);(250.0,0.003003003);(255.0,0.002002002);(260.0,0.005005005);(272.0,0.003003003);(275.0,0.002002002);(276.0,0.017017017);(277.0,0.004004004);(281.0,0.004004004);(285.0,0.004004004);(287.0,0.002002002);(288.0,0.002002002);(289.0,0.003003003);(290.0,0.004004004);(293.0,0.003003003);(300.0,0.004004004);(302.0,0.004004004);(303.0,0.005005005);(304.0,0.014014014);(306.0,0.005005005);(309.0,0.001001001);(310.0,0.001001001);(318.0,0.007007007);(319.0,0.0670670671);(320.0,0.014014014);(321.0,0.007007007);(322.0,0.004004004);(323.0,0.002002002);(327.0,0.001001001);(329.0,0.004004004);(330.0,0.001001001);(332.0,0.003003003);(334.0,0.002002002);(335.0,0.002002002);(337.0,0.003003003);(338.0,0.003003003);(340.0,0.003003003);(341.0,0.001001001);(347.0,0.009009009);(349.0,0.003003003);(350.0,0.001001001);(351.0,0.004004004);(361.0,0.001001001);(363.0,0.003003003);(364.0,0.004004004);(365.0,0.001001001);(366.0,0.003003003);(368.0,0.006006006);(371.0,0.003003003);(374.0,0.001001001);(380.0,0.006006006);(386.0,0.002002002);(387.0,0.005005005);(388.0,0.002002002);(393.0,0.003003003);(394.0,0.002002002);(397.0,0.004004004);(398.0,0.007007007);(399.0,0.001001001);(401.0,0.004004004);(403.0,0.003003003);(406.0,0.001001001);(408.0,0.001001001);(409.0,0.005005005);(410.0,0.003003003);(411.0,0.004004004);(412.0,0.003003003);(413.0,0.003003003);(414.0,0.002002002);(417.0,0.003003003);(418.0,0.002002002);(420.0,0.004004004);(427.0,0.002002002);(430.0,0.001001001);(431.0,0.003003003);(432.0,0.003003003);(433.0,0.004004004);(434.0,0.004004004);(435.0,0.002002002);(437.0,0.005005005);(439.0,0.001001001);(442.0,0.003003003);(443.0,0.003003003);(444.0,0.005005005);(447.0,0.004004004);(451.0,0.003003003);(453.0,0.005005005);(454.0,0.003003003);(456.0,0.004004004);(458.0,0.001001001);(459.0,0.003003003);(461.0,0.002002002);(462.0,0.002002002);(463.0,0.002002002);(464.0,0.005005005);(465.0,0.002002002);(466.0,0.001001001);(467.0,0.001001001);(468.0,0.002002002);(469.0,0.002002002);(470.0,0.004004004);(471.0,0.006006006);(472.0,0.004004004);(473.0,0.002002002);(483.0,0.001001001);(487.0,0.002002002);(489.0,0.002002002);(490.0,0.002002002);(491.0,0.001001001);(496.0,0.002002002);(498.0,0.001001001);(500.0,0.004004004)
GC-MSGC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)PositiveNot AvailableView Spectrum(83.0,0.003003003);(84.0,0.006006006);(85.0,0.002002002);(87.0,0.005005005);(88.0,0.001001001);(89.0,0.012012012);(90.0,0.004004004);(91.0,0.007007007);(92.0,0.001001001);(93.0,0.002002002);(97.0,0.002002002);(98.0,0.002002002);(99.0,0.004004004);(100.0,0.001001001);(101.0,0.028028028);(102.0,0.0560560561);(103.0,0.029029029);(104.0,0.008008008);(105.0,0.013013013);(106.0,0.002002002);(107.0,0.001001001);(113.0,0.001001001);(114.0,0.001001001);(115.0,0.02002002);(116.0,0.007007007);(117.0,0.021021021);(118.0,0.004004004);(119.0,0.009009009);(126.0,0.001001001);(127.0,0.004004004);(128.0,0.029029029);(129.0,0.0690690691);(130.0,0.0580580581);(131.0,0.02002002);(132.0,0.007007007);(133.0,0.007007007);(134.0,0.005005005);(135.0,0.004004004);(136.0,0.002002002);(139.0,0.001001001);(140.0,0.005005005);(141.0,0.005005005);(142.0,0.008008008);(143.0,0.015015015);(144.0,0.012012012);(145.0,0.0500500501);(146.0,0.012012012);(147.0,0.047047047);(148.0,0.008008008);(149.0,0.002002002);(151.0,0.001001001);(152.0,0.005005005);(153.0,0.004004004);(154.0,0.002002002);(155.0,0.001001001);(156.0,0.024024024);(157.0,0.008008008);(158.0,0.003003003);(159.0,0.005005005);(160.0,0.018018018);(161.0,0.005005005);(162.0,0.002002002);(163.0,0.003003003);(166.0,0.001001001);(168.0,0.003003003);(169.0,0.008008008);(170.0,0.024024024);(171.0,0.005005005);(172.0,0.023023023);(173.0,0.006006006);(174.0,0.005005005);(181.0,0.002002002);(182.0,0.003003003);(183.0,0.002002002);(184.0,0.014014014);(185.0,0.007007007);(186.0,0.0590590591);(187.0,0.026026026);(188.0,0.013013013);(189.0,0.003003003);(192.0,0.002002002);(197.0,0.002002002);(198.0,0.003003003);(199.0,0.005005005);(200.0,0.0520520521);(201.0,0.02002002);(202.0,1.0);(203.0,0.1911911912);(204.0,0.047047047);(205.0,0.006006006);(206.0,0.001001001);(208.0,0.001001001);(209.0,0.002002002);(211.0,0.001001001);(214.0,0.002002002);(215.0,0.001001001);(216.0,0.004004004);(218.0,0.002002002);(219.0,0.001001001);(220.0,0.001001001);(223.0,0.001001001);(225.0,0.001001001);(226.0,0.001001001);(228.0,0.001001001);(229.0,0.003003003);(230.0,0.004004004);(231.0,0.003003003);(232.0,0.004004004);(234.0,0.001001001);(240.0,0.001001001);(245.0,0.001001001);(248.0,0.001001001);(252.0,0.001001001);(255.0,0.001001001);(257.0,0.001001001);(260.0,0.003003003);(266.0,0.001001001);(272.0,0.001001001);(275.0,0.001001001);(276.0,0.022022022);(277.0,0.007007007);(278.0,0.001001001);(283.0,0.001001001);(289.0,0.001001001);(290.0,0.001001001);(300.0,0.001001001);(303.0,0.001001001);(304.0,0.023023023);(305.0,0.005005005);(306.0,0.002002002);(309.0,0.001001001);(317.0,0.001001001);(318.0,0.003003003);(319.0,0.0800800801);(320.0,0.022022022);(321.0,0.009009009);(322.0,0.001001001);(323.0,0.001001001);(329.0,0.001001001);(334.0,0.002002002);(338.0,0.002002002);(340.0,0.001001001);(342.0,0.001001001);(347.0,0.001001001);(364.0,0.002002002);(367.0,0.001001001);(368.0,0.001001001);(371.0,0.001001001);(381.0,0.001001001);(389.0,0.001001001);(407.0,0.002002002);(411.0,0.001001001);(416.0,0.001001001);(424.0,0.001001001);(425.0,0.002002002);(428.0,0.001001001);(432.0,0.001001001);(433.0,0.001001001);(434.0,0.002002002);(436.0,0.001001001);(438.0,0.001001001);(454.0,0.001001001);(464.0,0.001001001);(465.0,0.001001001);(471.0,0.002002002);(476.0,0.001001001);(477.0,0.001001001);(478.0,0.001001001);(481.0,0.001001001);(483.0,0.003003003);(490.0,0.001001001);(491.0,0.001001001);(494.0,0.001001001);(500.0,0.002002002)
GC-MSGC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)PositiveNot AvailableView Spectrum(82.0,0.009009009);(83.0,0.014014014);(84.0,0.016016016);(85.0,0.015015015);(86.0,0.019019019);(87.0,0.022022022);(88.0,0.02002002);(89.0,0.025025025);(90.0,0.023023023);(91.0,0.027027027);(92.0,0.001001001);(96.0,0.011011011);(97.0,0.012012012);(98.0,0.025025025);(99.0,0.018018018);(100.0,0.009009009);(101.0,0.038038038);(102.0,0.0650650651);(103.0,0.032032032);(104.0,0.018018018);(105.0,0.02002002);(106.0,0.018018018);(107.0,0.013013013);(108.0,0.006006006);(109.0,0.007007007);(110.0,0.007007007);(111.0,0.012012012);(112.0,0.004004004);(113.0,0.006006006);(114.0,0.003003003);(115.0,0.02002002);(116.0,0.011011011);(117.0,0.034034034);(118.0,0.005005005);(119.0,0.012012012);(120.0,0.007007007);(122.0,0.005005005);(123.0,0.009009009);(124.0,0.013013013);(125.0,0.011011011);(126.0,0.014014014);(127.0,0.004004004);(128.0,0.025025025);(129.0,0.0690690691);(130.0,0.0590590591);(131.0,0.024024024);(132.0,0.014014014);(133.0,0.007007007);(134.0,0.015015015);(136.0,0.003003003);(137.0,0.008008008);(138.0,0.014014014);(139.0,0.005005005);(140.0,0.008008008);(141.0,0.013013013);(142.0,0.014014014);(143.0,0.026026026);(144.0,0.015015015);(145.0,0.0630630631);(146.0,0.012012012);(147.0,0.035035035);(148.0,0.009009009);(149.0,0.012012012);(150.0,0.013013013);(151.0,0.004004004);(152.0,0.018018018);(153.0,0.024024024);(154.0,0.017017017);(155.0,0.009009009);(156.0,0.044044044);(157.0,0.013013013);(158.0,0.01001001);(159.0,0.015015015);(160.0,0.019019019);(161.0,0.014014014);(162.0,0.025025025);(163.0,0.02002002);(164.0,0.006006006);(165.0,0.014014014);(166.0,0.02002002);(167.0,0.008008008);(168.0,0.011011011);(169.0,0.016016016);(170.0,0.028028028);(171.0,0.013013013);(172.0,0.038038038);(173.0,0.012012012);(174.0,0.006006006);(175.0,0.012012012);(176.0,0.012012012);(177.0,0.012012012);(178.0,0.02002002);(179.0,0.012012012);(180.0,0.012012012);(181.0,0.013013013);(182.0,0.016016016);(183.0,0.013013013);(184.0,0.033033033);(185.0,0.027027027);(186.0,0.0630630631);(187.0,0.045045045);(188.0,0.012012012);(189.0,0.016016016);(190.0,0.003003003);(191.0,0.012012012);(192.0,0.005005005);(193.0,0.015015015);(194.0,0.015015015);(195.0,0.012012012);(196.0,0.013013013);(197.0,0.02002002);(198.0,0.026026026);(199.0,0.009009009);(200.0,0.0550550551);(201.0,0.035035035);(202.0,1.0);(203.0,0.1871871872);(204.0,0.047047047);(205.0,0.015015015);(206.0,0.026026026);(207.0,0.003003003);(208.0,0.009009009);(209.0,0.011011011);(211.0,0.006006006);(212.0,0.001001001);(213.0,0.011011011);(214.0,0.014014014);(215.0,0.006006006);(216.0,0.016016016);(217.0,0.001001001);(219.0,0.016016016);(220.0,0.011011011);(221.0,0.013013013);(222.0,0.007007007);(223.0,0.015015015);(224.0,0.015015015);(225.0,0.002002002);(226.0,0.012012012);(227.0,0.017017017);(228.0,0.004004004);(229.0,0.006006006);(230.0,0.008008008);(231.0,0.006006006);(232.0,0.009009009);(233.0,0.008008008);(234.0,0.007007007);(235.0,0.005005005);(236.0,0.016016016);(237.0,0.002002002);(238.0,0.009009009);(239.0,0.003003003);(240.0,0.015015015);(241.0,0.014014014);(242.0,0.014014014);(244.0,0.002002002);(246.0,0.012012012);(247.0,0.003003003);(248.0,0.006006006);(250.0,0.004004004);(252.0,0.011011011);(253.0,0.013013013);(254.0,0.015015015);(255.0,0.006006006);(256.0,0.004004004);(257.0,0.005005005);(258.0,0.004004004);(259.0,0.006006006);(260.0,0.009009009);(262.0,0.005005005);(263.0,0.007007007);(265.0,0.014014014);(266.0,0.002002002);(268.0,0.001001001);(269.0,0.004004004);(271.0,0.009009009);(272.0,0.011011011);(274.0,0.004004004);(275.0,0.009009009);(276.0,0.03003003);(277.0,0.001001001);(278.0,0.004004004);(279.0,0.008008008);(280.0,0.006006006);(281.0,0.001001001);(282.0,0.011011011);(283.0,0.011011011);(284.0,0.001001001);(285.0,0.003003003);(286.0,0.003003003);(287.0,0.009009009);(288.0,0.003003003);(289.0,0.004004004);(290.0,0.018018018);(292.0,0.007007007);(293.0,0.004004004);(294.0,0.002002002);(297.0,0.003003003);(299.0,0.001001001);(300.0,0.004004004);(301.0,0.003003003);(302.0,0.007007007);(303.0,0.008008008);(304.0,0.03003003);(305.0,0.013013013);(309.0,0.012012012);(310.0,0.013013013);(311.0,0.005005005);(312.0,0.01001001);(313.0,0.009009009);(315.0,0.003003003);(316.0,0.012012012);(317.0,0.003003003);(319.0,0.0760760761);(320.0,0.033033033);(321.0,0.011011011);(322.0,0.009009009);(323.0,0.003003003);(324.0,0.003003003);(325.0,0.001001001);(326.0,0.007007007);(327.0,0.004004004);(328.0,0.001001001);(329.0,0.005005005);(330.0,0.002002002);(332.0,0.006006006);(333.0,0.011011011);(334.0,0.004004004);(336.0,0.001001001);(337.0,0.009009009);(338.0,0.009009009);(339.0,0.009009009);(340.0,0.01001001);(341.0,0.012012012);(342.0,0.016016016);(343.0,0.013013013);(344.0,0.007007007);(345.0,0.001001001);(346.0,0.008008008);(347.0,0.014014014);(348.0,0.014014014);(349.0,0.009009009);(350.0,0.012012012);(351.0,0.005005005);(352.0,0.001001001);(354.0,0.002002002);(355.0,0.004004004);(356.0,0.007007007);(357.0,0.006006006);(358.0,0.005005005);(359.0,0.003003003);(360.0,0.003003003);(361.0,0.017017017);(362.0,0.015015015);(363.0,0.001001001);(364.0,0.014014014);(366.0,0.006006006);(367.0,0.005005005);(368.0,0.011011011);(369.0,0.008008008);(370.0,0.008008008);(371.0,0.01001001);(372.0,0.011011011);(373.0,0.004004004);(374.0,0.002002002);(375.0,0.004004004);(377.0,0.001001001);(380.0,0.014014014);(382.0,0.006006006);(384.0,0.004004004);(385.0,0.005005005);(386.0,0.006006006);(387.0,0.003003003);(388.0,0.009009009);(389.0,0.006006006);(390.0,0.018018018);(391.0,0.009009009);(392.0,0.004004004);(393.0,0.014014014);(394.0,0.015015015);(395.0,0.005005005);(396.0,0.006006006);(397.0,0.006006006);(398.0,0.015015015);(399.0,0.005005005);(400.0,0.004004004);(401.0,0.012012012);(402.0,0.002002002);(404.0,0.008008008);(407.0,0.004004004);(408.0,0.007007007);(409.0,0.006006006);(410.0,0.008008008);(411.0,0.003003003);(412.0,0.012012012);(413.0,0.003003003);(415.0,0.003003003);(417.0,0.003003003);(418.0,0.014014014);(419.0,0.002002002);(420.0,0.001001001);(421.0,0.006006006);(423.0,0.003003003);(424.0,0.013013013);(425.0,0.002002002);(426.0,0.002002002);(427.0,0.007007007);(428.0,0.007007007);(429.0,0.007007007);(430.0,0.003003003);(431.0,0.006006006);(432.0,0.001001001);(433.0,0.001001001);(434.0,0.007007007);(436.0,0.005005005);(437.0,0.002002002);(438.0,0.002002002);(439.0,0.006006006);(441.0,0.004004004);(444.0,0.003003003);(445.0,0.001001001);(446.0,0.005005005);(447.0,0.012012012);(449.0,0.014014014);(452.0,0.013013013);(453.0,0.001001001);(454.0,0.01001001);(455.0,0.002002002);(456.0,0.001001001);(457.0,0.006006006);(460.0,0.004004004);(462.0,0.007007007);(463.0,0.011011011);(464.0,0.006006006);(466.0,0.009009009);(467.0,0.006006006);(468.0,0.009009009);(469.0,0.004004004);(470.0,0.004004004);(471.0,0.007007007);(472.0,0.011011011);(474.0,0.004004004);(475.0,0.004004004);(478.0,0.007007007);(479.0,0.004004004);(481.0,0.009009009);(482.0,0.007007007);(483.0,0.01001001);(484.0,0.002002002);(486.0,0.003003003);(487.0,0.009009009);(488.0,0.004004004);(489.0,0.001001001);(490.0,0.007007007);(491.0,0.003003003);(492.0,0.003003003);(493.0,0.001001001);(494.0,0.008008008);(495.0,0.001001001);(496.0,0.002002002);(498.0,0.004004004);(500.0,0.014014014)
GC-MSGC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)PositiveNot AvailableView Spectrum(60.0,0.016016016);(61.0,0.046046046);(62.0,0.018018018);(63.0,0.039039039);(64.0,0.01001001);(65.0,0.022022022);(66.0,0.001001001);(70.0,0.004004004);(71.0,0.004004004);(72.0,0.013013013);(73.0,0.6486486486);(74.0,0.1031031031);(75.0,0.2702702703);(76.0,0.0870870871);(77.0,0.2282282282);(78.0,0.029029029);(79.0,0.017017017);(83.0,0.001001001);(84.0,0.003003003);(85.0,0.003003003);(86.0,0.003003003);(87.0,0.007007007);(88.0,0.004004004);(89.0,0.013013013);(90.0,0.003003003);(91.0,0.005005005);(92.0,0.001001001);(93.0,0.001001001);(94.0,0.002002002);(95.0,0.001001001);(97.0,0.002002002);(98.0,0.004004004);(99.0,0.003003003);(100.0,0.004004004);(101.0,0.043043043);(102.0,0.1391391391);(103.0,0.1311311311);(104.0,0.017017017);(105.0,0.002002002);(106.0,0.001001001);(107.0,0.001001001);(111.0,0.001001001);(112.0,0.001001001);(113.0,0.001001001);(114.0,0.003003003);(115.0,0.007007007);(116.0,0.023023023);(117.0,0.012012012);(118.0,0.002002002);(119.0,0.001001001);(120.0,0.001001001);(121.0,0.001001001);(127.0,0.004004004);(128.0,0.0830830831);(129.0,0.1501501502);(130.0,1.0);(131.0,0.1061061061);(132.0,0.009009009);(133.0,0.001001001);(134.0,0.002002002);(136.0,0.001001001);(139.0,0.001001001);(141.0,0.002002002);(142.0,0.002002002);(143.0,0.004004004);(144.0,0.011011011);(145.0,0.006006006);(146.0,0.003003003);(150.0,0.001001001);(153.0,0.001001001);(154.0,0.001001001);(155.0,0.001001001);(156.0,0.004004004);(157.0,0.018018018);(158.0,0.004004004);(159.0,0.002002002);(160.0,0.006006006);(161.0,0.002002002);(162.0,0.002002002);(163.0,0.001001001);(165.0,0.001001001);(167.0,0.001001001);(169.0,0.001001001);(170.0,0.002002002);(171.0,0.001001001);(172.0,0.005005005);(173.0,0.002002002);(174.0,0.002002002);(175.0,0.001001001);(176.0,0.006006006);(177.0,0.001001001);(178.0,0.001001001);(179.0,0.001001001);(180.0,0.001001001);(181.0,0.001001001);(183.0,0.001001001);(184.0,0.002002002);(185.0,0.002002002);(186.0,0.019019019);(187.0,0.007007007);(188.0,0.044044044);(189.0,0.008008008);(190.0,0.004004004);(191.0,0.001001001);(193.0,0.001001001);(196.0,0.001001001);(197.0,0.001001001);(199.0,0.001001001);(200.0,0.001001001);(201.0,0.001001001);(202.0,0.015015015);(203.0,0.038038038);(204.0,0.025025025);(205.0,0.005005005);(206.0,0.001001001);(208.0,0.001001001);(211.0,0.001001001);(212.0,0.001001001);(213.0,0.001001001);(214.0,0.001001001);(216.0,0.001001001);(217.0,0.001001001);(218.0,0.001001001);(220.0,0.001001001);(231.0,0.001001001);(232.0,0.041041041);(233.0,0.007007007);(234.0,0.001001001);(235.0,0.001001001);(243.0,0.001001001);(246.0,0.001001001);(247.0,0.1101101101);(248.0,0.023023023);(249.0,0.007007007);(250.0,0.001001001);(254.0,0.001001001);(268.0,0.001001001);(280.0,0.001001001);(282.0,0.001001001);(287.0,0.001001001);(293.0,0.001001001);(298.0,0.001001001);(303.0,0.001001001);(308.0,0.001001001);(313.0,0.001001001);(316.0,0.001001001);(327.0,0.001001001);(334.0,0.001001001);(335.0,0.001001001);(339.0,0.001001001);(347.0,0.001001001);(354.0,0.001001001);(375.0,0.001001001);(376.0,0.001001001);(385.0,0.001001001);(392.0,0.001001001);(445.0,0.001001001);(450.0,0.001001001);(468.0,0.001001001);(471.0,0.001001001);(505.0,0.001001001);(522.0,0.001001001);(538.0,0.001001001);(545.0,0.001001001);(550.0,0.001001001);(556.0,0.001001001);(559.0,0.001001001);(561.0,0.001001001);(571.0,0.001001001);(574.0,0.001001001);(579.0,0.001001001);(595.0,0.001001001);(598.0,0.001001001);(599.0,0.001001001);(635.0,0.001001001);(651.0,0.001001001);(654.0,0.001001001);(664.0,0.001001001);(665.0,0.001001001);(699.0,0.001001001);(750.0,0.001001001);(758.0,0.001001001)
GC-MSGC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)PositiveNot AvailableView Spectrum(60.0,0.007007007);(61.0,0.015015015);(62.0,0.004004004);(63.0,0.009009009);(64.0,0.001001001);(65.0,0.002002002);(66.0,0.002002002);(67.0,0.003003003);(69.0,0.001001001);(70.0,0.007007007);(71.0,0.005005005);(72.0,0.018018018);(73.0,1.0);(74.0,0.0980980981);(75.0,0.1131131131);(76.0,0.025025025);(77.0,0.033033033);(78.0,0.006006006);(79.0,0.009009009);(80.0,0.001001001);(83.0,0.002002002);(84.0,0.004004004);(85.0,0.002002002);(86.0,0.001001001);(87.0,0.002002002);(88.0,0.001001001);(89.0,0.004004004);(90.0,0.001001001);(91.0,0.004004004);(92.0,0.001001001);(93.0,0.003003003);(94.0,0.001001001);(99.0,0.001001001);(100.0,0.001001001);(101.0,0.014014014);(102.0,0.032032032);(103.0,0.015015015);(104.0,0.003003003);(105.0,0.006006006);(106.0,0.001001001);(107.0,0.001001001);(113.0,0.001001001);(114.0,0.001001001);(115.0,0.01001001);(116.0,0.003003003);(117.0,0.009009009);(118.0,0.002002002);(119.0,0.005005005);(120.0,0.001001001);(127.0,0.002002002);(128.0,0.018018018);(129.0,0.04004004);(130.0,0.029029029);(131.0,0.01001001);(132.0,0.004004004);(133.0,0.005005005);(134.0,0.003003003);(135.0,0.001001001);(140.0,0.003003003);(141.0,0.002002002);(142.0,0.003003003);(143.0,0.007007007);(144.0,0.006006006);(145.0,0.028028028);(146.0,0.006006006);(147.0,0.027027027);(148.0,0.004004004);(149.0,0.002002002);(152.0,0.003003003);(154.0,0.002002002);(155.0,0.001001001);(156.0,0.011011011);(157.0,0.003003003);(158.0,0.002002002);(159.0,0.003003003);(160.0,0.01001001);(161.0,0.002002002);(162.0,0.001001001);(168.0,0.001001001);(169.0,0.003003003);(170.0,0.012012012);(171.0,0.003003003);(172.0,0.012012012);(173.0,0.002002002);(174.0,0.002002002);(182.0,0.002002002);(184.0,0.006006006);(185.0,0.003003003);(186.0,0.032032032);(187.0,0.014014014);(188.0,0.006006006);(189.0,0.001001001);(198.0,0.002002002);(199.0,0.002002002);(200.0,0.03003003);(201.0,0.01001001);(202.0,0.5685685686);(203.0,0.1101101101);(204.0,0.03003003);(205.0,0.003003003);(214.0,0.001001001);(216.0,0.001001001);(229.0,0.001001001);(230.0,0.002002002);(231.0,0.002002002);(232.0,0.001001001);(248.0,0.001001001);(260.0,0.002002002);(275.0,0.001001001);(276.0,0.012012012);(277.0,0.004004004);(278.0,0.001001001);(304.0,0.014014014);(305.0,0.004004004);(306.0,0.001001001);(318.0,0.002002002);(319.0,0.0560560561);(320.0,0.016016016);(321.0,0.006006006);(322.0,0.001001001)
GC-MSGC-MSNot AvailableNot AvailableView Spectrum(70.0,0.002);(71.0,0.002);(72.0,0.009);(76.0,0.052);(77.0,0.144);(78.0,0.018);(79.0,0.005);(86.0,0.002);(87.0,0.004);(88.0,0.002);(89.0,0.009);(90.0,0.003);(91.0,0.003);(93.0,0.001);(98.0,0.002);(99.0,0.002);(100.0,0.003);(101.0,0.023);(102.0,0.089);(103.0,0.09);(104.0,0.01);(105.0,0.002);(114.0,0.001);(115.0,0.006);(116.0,0.021);(117.0,0.009);(127.0,0.003);(128.0,0.056);(129.0,0.125);(130.0,1.0);(131.0,0.099);(132.0,0.006);(143.0,0.004);(144.0,0.011);(145.0,0.005);(157.0,0.016);(158.0,0.006);(160.0,0.005);(161.0,0.002);(162.0,0.001);(170.0,0.002);(172.0,0.004);(176.0,0.006);(184.0,0.002);(186.0,0.022);(187.0,0.006);(188.0,0.049);(189.0,0.007);(190.0,0.002);(200.0,0.001);(202.0,0.022);(203.0,0.043);(204.0,0.034);(205.0,0.01);(232.0,0.053);(233.0,0.013);(234.0,0.004);(246.0,0.02);(247.0,0.181);(248.0,0.032);(249.0,0.011)
GC-MSGC-MSNot AvailableNot AvailableView Spectrum(70.0,0.01);(71.0,0.009);(76.0,0.035);(77.0,0.051);(78.0,0.012);(79.0,0.024);(80.0,0.006);(83.0,0.024);(84.0,0.013);(85.0,0.007);(86.0,0.006);(87.0,0.011);(89.0,0.028);(91.0,0.01);(92.0,0.004);(93.0,0.009);(94.0,0.002);(99.0,0.01);(100.0,0.007);(101.0,0.026);(102.0,0.039);(103.0,0.047);(104.0,0.013);(105.0,0.014);(106.0,0.002);(107.0,0.004);(113.0,0.002);(114.0,0.009);(115.0,0.025);(116.0,0.044);(117.0,0.031);(118.0,0.007);(119.0,0.009);(120.0,0.003);(121.0,0.006);(127.0,0.014);(128.0,0.024);(129.0,0.094);(130.0,0.065);(131.0,0.052);(132.0,0.008);(133.0,0.056);(134.0,0.011);(135.0,0.006);(140.0,0.011);(141.0,0.007);(142.0,0.015);(143.0,0.014);(144.0,0.018);(145.0,0.053);(146.0,0.013);(152.0,0.014);(153.0,0.004);(154.0,0.003);(155.0,0.011);(156.0,0.023);(157.0,0.018);(158.0,0.014);(159.0,0.007);(160.0,0.028);(161.0,0.005);(162.0,0.003);(168.0,0.005);(169.0,0.012);(170.0,0.026);(171.0,0.011);(172.0,0.027);(173.0,0.013);(174.0,0.014);(175.0,0.01);(182.0,0.005);(183.0,0.002);(184.0,0.015);(185.0,0.014);(186.0,0.061);(187.0,0.029);(188.0,0.013);(189.0,0.023);(198.0,0.005);(199.0,0.008);(200.0,0.076);(201.0,0.015);(202.0,1.0);(203.0,0.256);(204.0,0.145);(205.0,0.029);(214.0,0.007);(215.0,0.007);(216.0,0.005);(217.0,0.017);(218.0,0.011);(228.0,0.008);(229.0,0.009);(230.0,0.012);(231.0,0.014);(232.0,0.01);(233.0,0.001);(244.0,0.003);(246.0,0.004);(247.0,0.006);(248.0,0.008);(249.0,0.004);(258.0,0.009);(259.0,0.004);(260.0,0.01);(261.0,0.006);(274.0,0.006);(275.0,0.009);(276.0,0.047);(277.0,0.014);(278.0,0.006);(304.0,0.058);(305.0,0.016);(306.0,0.007);(319.0,0.208);(320.0,0.071);(321.0,0.03);(322.0,0.007)
GC-MSEI-BpositiveNot AvailableView Spectrum(77.0,1.3);(103.0,3.4);(129.0,1.4);(130.0,99.99);(131.0,10.5);(132.0,1.7);(175.0,82.3);(176.0,9.4)
GC-MSGC-EI-TOFpositiveNot AvailableView Spectrum(82.0,0.1001);(83.0,0.3003);(84.0,0.500501);(85.0,0.1001);(87.0,0.2002);(89.0,0.500501);(90.0,0.2002);(91.0,0.4004);(92.0,0.3003);(93.0,0.500501);(99.0,0.1001);(100.0,0.2002);(101.0,1.401401);(102.0,4.104104);(103.0,1.701702);(104.0,0.4004);(105.0,0.700701);(107.0,0.1001);(108.0,0.1001);(113.0,0.1001);(115.0,1.101101);(117.0,1.101101);(118.0,0.2002);(119.0,0.600601);(121.0,0.1001);(127.0,0.1001);(128.0,1.801802);(129.0,3.003003);(130.0,3.703704);(131.0,1.401401);(132.0,0.4004);(133.0,0.4004);(134.0,0.1001);(140.0,0.3003);(141.0,0.2002);(142.0,0.2002);(143.0,0.800801);(144.0,0.700701);(145.0,3.503504);(146.0,0.900901);(147.0,4.504505);(148.0,0.600601);(149.0,0.3003);(152.0,0.600601);(154.0,0.1001);(155.0,0.1001);(156.0,1.401401);(157.0,0.4004);(158.0,0.1001);(159.0,0.3003);(160.0,1.201201);(161.0,0.4004);(162.0,0.2002);(168.0,0.1001);(169.0,0.1001);(170.0,1.501502);(171.0,0.4004);(172.0,1.401401);(173.0,0.1001);(174.0,0.3003);(175.0,0.1001);(183.0,0.1001);(184.0,0.600601);(185.0,0.3003);(186.0,4.204204);(187.0,2.002002);(188.0,0.500501);(189.0,0.1001);(193.0,0.1001);(198.0,0.2002);(199.0,0.3003);(200.0,5.105105);(201.0,1.501502);(202.0,100.0);(203.0,16.016016);(204.0,3.603604);(216.0,0.1001);(217.0,0.1001);(218.0,0.1001);(229.0,0.2002);(230.0,0.3003);(231.0,0.2002);(244.0,0.1001);(246.0,0.1001);(247.0,0.1001);(249.0,0.1001);(260.0,0.2002);(275.0,0.3003);(276.0,1.901902);(277.0,1.001001);(278.0,0.1001);(303.0,0.1001);(304.0,2.802803);(305.0,0.4004);(306.0,0.1001);(318.0,0.700701);(319.0,9.209209);(320.0,1.901902);(321.0,0.4004);(322.0,0.1001)
GC-MSGC-EI-TOFpositiveNot AvailableView Spectrum(82.0,0.4004);(88.0,0.500501);(89.0,0.700701);(90.0,0.2002);(91.0,1.401401);(92.0,0.1001);(96.0,0.1001);(97.0,0.3003);(98.0,0.900901);(99.0,0.700701);(101.0,2.002002);(102.0,5.905906);(103.0,2.202202);(104.0,1.001001);(105.0,1.101101);(107.0,0.3003);(109.0,0.2002);(113.0,0.4004);(114.0,0.900901);(115.0,2.002002);(116.0,1.401401);(117.0,1.701702);(118.0,0.3003);(119.0,0.800801);(123.0,0.4004);(125.0,0.4004);(126.0,0.500501);(128.0,3.403403);(129.0,6.906907);(130.0,5.505506);(131.0,2.002002);(132.0,0.700701);(133.0,0.700701);(134.0,0.900901);(135.0,0.2002);(137.0,0.1001);(138.0,0.2002);(140.0,0.4004);(141.0,0.700701);(142.0,0.3003);(143.0,0.800801);(144.0,1.401401);(145.0,4.504505);(146.0,1.101101);(147.0,4.504505);(148.0,0.2002);(150.0,0.1001);(151.0,0.4004);(152.0,0.600601);(153.0,0.800801);(154.0,0.800801);(155.0,0.1001);(156.0,2.302302);(157.0,1.301301);(158.0,0.800801);(159.0,1.301301);(160.0,2.002002);(161.0,0.900901);(162.0,0.900901);(163.0,0.800801);(164.0,0.600601);(165.0,1.101101);(166.0,0.3003);(167.0,0.500501);(168.0,0.800801);(169.0,1.201201);(170.0,2.702703);(171.0,0.500501);(172.0,2.102102);(173.0,0.500501);(174.0,0.600601);(175.0,0.700701);(176.0,0.600601);(177.0,0.700701);(178.0,0.3003);(179.0,0.3003);(181.0,0.700701);(182.0,1.001001);(183.0,0.3003);(184.0,1.601602);(185.0,0.700701);(186.0,6.506507);(187.0,3.603604);(188.0,1.001001);(189.0,0.1001);(190.0,0.3003);(191.0,0.2002);(192.0,0.500501);(193.0,0.600601);(194.0,0.1001);(195.0,0.4004);(197.0,0.1001);(198.0,0.1001);(199.0,0.700701);(200.0,5.805806);(201.0,2.002002);(202.0,100.0);(203.0,18.018018);(204.0,5.405405);(205.0,1.001001);(206.0,0.500501);(207.0,0.2002);(209.0,0.1001);(210.0,0.3003);(211.0,0.2002);(213.0,0.800801);(214.0,0.3003);(215.0,0.500501);(216.0,0.900901);(217.0,0.500501);(218.0,0.1001);(219.0,0.3003);(225.0,0.1001);(226.0,0.3003);(227.0,0.1001);(228.0,0.4004);(229.0,0.4004);(230.0,0.500501);(231.0,0.500501);(233.0,0.1001);(234.0,0.1001);(237.0,0.2002);(238.0,0.1001);(240.0,0.3003);(245.0,0.1001);(248.0,0.3003);(250.0,0.3003);(255.0,0.2002);(260.0,0.500501);(272.0,0.3003);(275.0,0.2002);(276.0,1.701702);(277.0,0.4004);(281.0,0.4004);(285.0,0.4004);(287.0,0.2002);(288.0,0.2002);(289.0,0.3003);(290.0,0.4004);(293.0,0.3003);(300.0,0.4004);(302.0,0.4004);(303.0,0.500501);(304.0,1.401401);(306.0,0.500501);(309.0,0.1001);(310.0,0.1001);(318.0,0.700701);(319.0,6.706707);(320.0,1.401401);(321.0,0.700701);(322.0,0.4004);(323.0,0.2002);(327.0,0.1001);(329.0,0.4004);(330.0,0.1001);(332.0,0.3003);(334.0,0.2002);(335.0,0.2002);(337.0,0.3003);(338.0,0.3003);(340.0,0.3003);(341.0,0.1001);(347.0,0.900901);(349.0,0.3003);(350.0,0.1001);(351.0,0.4004);(361.0,0.1001);(363.0,0.3003);(364.0,0.4004);(365.0,0.1001);(366.0,0.3003);(368.0,0.600601);(371.0,0.3003);(374.0,0.1001);(380.0,0.600601);(386.0,0.2002);(387.0,0.500501);(388.0,0.2002);(393.0,0.3003);(394.0,0.2002);(397.0,0.4004);(398.0,0.700701);(399.0,0.1001);(401.0,0.4004);(403.0,0.3003);(406.0,0.1001);(408.0,0.1001);(409.0,0.500501);(410.0,0.3003);(411.0,0.4004);(412.0,0.3003);(413.0,0.3003);(414.0,0.2002);(417.0,0.3003);(418.0,0.2002);(420.0,0.4004);(427.0,0.2002);(430.0,0.1001);(431.0,0.3003);(432.0,0.3003);(433.0,0.4004);(434.0,0.4004);(435.0,0.2002);(437.0,0.500501);(439.0,0.1001);(442.0,0.3003);(443.0,0.3003);(444.0,0.500501);(447.0,0.4004);(451.0,0.3003);(453.0,0.500501);(454.0,0.3003);(456.0,0.4004);(458.0,0.1001);(459.0,0.3003);(461.0,0.2002);(462.0,0.2002);(463.0,0.2002);(464.0,0.500501);(465.0,0.2002);(466.0,0.1001);(467.0,0.1001);(468.0,0.2002);(469.0,0.2002);(470.0,0.4004);(471.0,0.600601);(472.0,0.4004);(473.0,0.2002);(483.0,0.1001);(487.0,0.2002);(489.0,0.2002);(490.0,0.2002);(491.0,0.1001);(496.0,0.2002);(498.0,0.1001);(500.0,0.4004)
GC-MSGC-EI-TOFpositiveNot AvailableView Spectrum(83.0,0.3003);(84.0,0.600601);(85.0,0.2002);(87.0,0.500501);(88.0,0.1001);(89.0,1.201201);(90.0,0.4004);(91.0,0.700701);(92.0,0.1001);(93.0,0.2002);(97.0,0.2002);(98.0,0.2002);(99.0,0.4004);(100.0,0.1001);(101.0,2.802803);(102.0,5.605606);(103.0,2.902903);(104.0,0.800801);(105.0,1.301301);(106.0,0.2002);(107.0,0.1001);(113.0,0.1001);(114.0,0.1001);(115.0,2.002002);(116.0,0.700701);(117.0,2.102102);(118.0,0.4004);(119.0,0.900901);(126.0,0.1001);(127.0,0.4004);(128.0,2.902903);(129.0,6.906907);(130.0,5.805806);(131.0,2.002002);(132.0,0.700701);(133.0,0.700701);(134.0,0.500501);(135.0,0.4004);(136.0,0.2002);(139.0,0.1001);(140.0,0.500501);(141.0,0.500501);(142.0,0.800801);(143.0,1.501502);(144.0,1.201201);(145.0,5.005005);(146.0,1.201201);(147.0,4.704705);(148.0,0.800801);(149.0,0.2002);(151.0,0.1001);(152.0,0.500501);(153.0,0.4004);(154.0,0.2002);(155.0,0.1001);(156.0,2.402402);(157.0,0.800801);(158.0,0.3003);(159.0,0.500501);(160.0,1.801802);(161.0,0.500501);(162.0,0.2002);(163.0,0.3003);(166.0,0.1001);(168.0,0.3003);(169.0,0.800801);(170.0,2.402402);(171.0,0.500501);(172.0,2.302302);(173.0,0.600601);(174.0,0.500501);(181.0,0.2002);(182.0,0.3003);(183.0,0.2002);(184.0,1.401401);(185.0,0.700701);(186.0,5.905906);(187.0,2.602603);(188.0,1.301301);(189.0,0.3003);(192.0,0.2002);(197.0,0.2002);(198.0,0.3003);(199.0,0.500501);(200.0,5.205205);(201.0,2.002002);(202.0,100.0);(203.0,19.119119);(204.0,4.704705);(205.0,0.600601);(206.0,0.1001);(208.0,0.1001);(209.0,0.2002);(211.0,0.1001);(214.0,0.2002);(215.0,0.1001);(216.0,0.4004);(218.0,0.2002);(219.0,0.1001);(220.0,0.1001);(223.0,0.1001);(225.0,0.1001);(226.0,0.1001);(228.0,0.1001);(229.0,0.3003);(230.0,0.4004);(231.0,0.3003);(232.0,0.4004);(234.0,0.1001);(240.0,0.1001);(245.0,0.1001);(248.0,0.1001);(252.0,0.1001);(255.0,0.1001);(257.0,0.1001);(260.0,0.3003);(266.0,0.1001);(272.0,0.1001);(275.0,0.1001);(276.0,2.202202);(277.0,0.700701);(278.0,0.1001);(283.0,0.1001);(289.0,0.1001);(290.0,0.1001);(300.0,0.1001);(303.0,0.1001);(304.0,2.302302);(305.0,0.500501);(306.0,0.2002);(309.0,0.1001);(317.0,0.1001);(318.0,0.3003);(319.0,8.008008);(320.0,2.202202);(321.0,0.900901);(322.0,0.1001);(323.0,0.1001);(329.0,0.1001);(334.0,0.2002);(338.0,0.2002);(340.0,0.1001);(342.0,0.1001);(347.0,0.1001);(364.0,0.2002);(367.0,0.1001);(368.0,0.1001);(371.0,0.1001);(381.0,0.1001);(389.0,0.1001);(407.0,0.2002);(411.0,0.1001);(416.0,0.1001);(424.0,0.1001);(425.0,0.2002);(428.0,0.1001);(432.0,0.1001);(433.0,0.1001);(434.0,0.2002);(436.0,0.1001);(438.0,0.1001);(454.0,0.1001);(464.0,0.1001);(465.0,0.1001);(471.0,0.2002);(476.0,0.1001);(477.0,0.1001);(478.0,0.1001);(481.0,0.1001);(483.0,0.3003);(490.0,0.1001);(491.0,0.1001);(494.0,0.1001);(500.0,0.2002)
GC-MSGC-EI-TOFpositiveNot AvailableView Spectrum(82.0,0.900901);(83.0,1.401401);(84.0,1.601602);(85.0,1.501502);(86.0,1.901902);(87.0,2.202202);(88.0,2.002002);(89.0,2.502503);(90.0,2.302302);(91.0,2.702703);(92.0,0.1001);(96.0,1.101101);(97.0,1.201201);(98.0,2.502503);(99.0,1.801802);(100.0,0.900901);(101.0,3.803804);(102.0,6.506507);(103.0,3.203203);(104.0,1.801802);(105.0,2.002002);(106.0,1.801802);(107.0,1.301301);(108.0,0.600601);(109.0,0.700701);(110.0,0.700701);(111.0,1.201201);(112.0,0.4004);(113.0,0.600601);(114.0,0.3003);(115.0,2.002002);(116.0,1.101101);(117.0,3.403403);(118.0,0.500501);(119.0,1.201201);(120.0,0.700701);(122.0,0.500501);(123.0,0.900901);(124.0,1.301301);(125.0,1.101101);(126.0,1.401401);(127.0,0.4004);(128.0,2.502503);(129.0,6.906907);(130.0,5.905906);(131.0,2.402402);(132.0,1.401401);(133.0,0.700701);(134.0,1.501502);(136.0,0.3003);(137.0,0.800801);(138.0,1.401401);(139.0,0.500501);(140.0,0.800801);(141.0,1.301301);(142.0,1.401401);(143.0,2.602603);(144.0,1.501502);(145.0,6.306306);(146.0,1.201201);(147.0,3.503504);(148.0,0.900901);(149.0,1.201201);(150.0,1.301301);(151.0,0.4004);(152.0,1.801802);(153.0,2.402402);(154.0,1.701702);(155.0,0.900901);(156.0,4.404404);(157.0,1.301301);(158.0,1.001001);(159.0,1.501502);(160.0,1.901902);(161.0,1.401401);(162.0,2.502503);(163.0,2.002002);(164.0,0.600601);(165.0,1.401401);(166.0,2.002002);(167.0,0.800801);(168.0,1.101101);(169.0,1.601602);(170.0,2.802803);(171.0,1.301301);(172.0,3.803804);(173.0,1.201201);(174.0,0.600601);(175.0,1.201201);(176.0,1.201201);(177.0,1.201201);(178.0,2.002002);(179.0,1.201201);(180.0,1.201201);(181.0,1.301301);(182.0,1.601602);(183.0,1.301301);(184.0,3.303303);(185.0,2.702703);(186.0,6.306306);(187.0,4.504505);(188.0,1.201201);(189.0,1.601602);(190.0,0.3003);(191.0,1.201201);(192.0,0.500501);(193.0,1.501502);(194.0,1.501502);(195.0,1.201201);(196.0,1.301301);(197.0,2.002002);(198.0,2.602603);(199.0,0.900901);(200.0,5.505506);(201.0,3.503504);(202.0,100.0);(203.0,18.718719);(204.0,4.704705);(205.0,1.501502);(206.0,2.602603);(207.0,0.3003);(208.0,0.900901);(209.0,1.101101);(211.0,0.600601);(212.0,0.1001);(213.0,1.101101);(214.0,1.401401);(215.0,0.600601);(216.0,1.601602);(217.0,0.1001);(219.0,1.601602);(220.0,1.101101);(221.0,1.301301);(222.0,0.700701);(223.0,1.501502);(224.0,1.501502);(225.0,0.2002);(226.0,1.201201);(227.0,1.701702);(228.0,0.4004);(229.0,0.600601);(230.0,0.800801);(231.0,0.600601);(232.0,0.900901);(233.0,0.800801);(234.0,0.700701);(235.0,0.500501);(236.0,1.601602);(237.0,0.2002);(238.0,0.900901);(239.0,0.3003);(240.0,1.501502);(241.0,1.401401);(242.0,1.401401);(244.0,0.2002);(246.0,1.201201);(247.0,0.3003);(248.0,0.600601);(250.0,0.4004);(252.0,1.101101);(253.0,1.301301);(254.0,1.501502);(255.0,0.600601);(256.0,0.4004);(257.0,0.500501);(258.0,0.4004);(259.0,0.600601);(260.0,0.900901);(262.0,0.500501);(263.0,0.700701);(265.0,1.401401);(266.0,0.2002);(268.0,0.1001);(269.0,0.4004);(271.0,0.900901);(272.0,1.101101);(274.0,0.4004);(275.0,0.900901);(276.0,3.003003);(277.0,0.1001);(278.0,0.4004);(279.0,0.800801);(280.0,0.600601);(281.0,0.1001);(282.0,1.101101);(283.0,1.101101);(284.0,0.1001);(285.0,0.3003);(286.0,0.3003);(287.0,0.900901);(288.0,0.3003);(289.0,0.4004);(290.0,1.801802);(292.0,0.700701);(293.0,0.4004);(294.0,0.2002);(297.0,0.3003);(299.0,0.1001);(300.0,0.4004);(301.0,0.3003);(302.0,0.700701);(303.0,0.800801);(304.0,3.003003);(305.0,1.301301);(309.0,1.201201);(310.0,1.301301);(311.0,0.500501);(312.0,1.001001);(313.0,0.900901);(315.0,0.3003);(316.0,1.201201);(317.0,0.3003);(319.0,7.607608);(320.0,3.303303);(321.0,1.101101);(322.0,0.900901);(323.0,0.3003);(324.0,0.3003);(325.0,0.1001);(326.0,0.700701);(327.0,0.4004);(328.0,0.1001);(329.0,0.500501);(330.0,0.2002);(332.0,0.600601);(333.0,1.101101);(334.0,0.4004);(336.0,0.1001);(337.0,0.900901);(338.0,0.900901);(339.0,0.900901);(340.0,1.001001);(341.0,1.201201);(342.0,1.601602);(343.0,1.301301);(344.0,0.700701);(345.0,0.1001);(346.0,0.800801);(347.0,1.401401);(348.0,1.401401);(349.0,0.900901);(350.0,1.201201);(351.0,0.500501);(352.0,0.1001);(354.0,0.2002);(355.0,0.4004);(356.0,0.700701);(357.0,0.600601);(358.0,0.500501);(359.0,0.3003);(360.0,0.3003);(361.0,1.701702);(362.0,1.501502);(363.0,0.1001);(364.0,1.401401);(366.0,0.600601);(367.0,0.500501);(368.0,1.101101);(369.0,0.800801);(370.0,0.800801);(371.0,1.001001);(372.0,1.101101);(373.0,0.4004);(374.0,0.2002);(375.0,0.4004);(377.0,0.1001);(380.0,1.401401);(382.0,0.600601);(384.0,0.4004);(385.0,0.500501);(386.0,0.600601);(387.0,0.3003);(388.0,0.900901);(389.0,0.600601);(390.0,1.801802);(391.0,0.900901);(392.0,0.4004);(393.0,1.401401);(394.0,1.501502);(395.0,0.500501);(396.0,0.600601);(397.0,0.600601);(398.0,1.501502);(399.0,0.500501);(400.0,0.4004);(401.0,1.201201);(402.0,0.2002);(404.0,0.800801);(407.0,0.4004);(408.0,0.700701);(409.0,0.600601);(410.0,0.800801);(411.0,0.3003);(412.0,1.201201);(413.0,0.3003);(415.0,0.3003);(417.0,0.3003);(418.0,1.401401);(419.0,0.2002);(420.0,0.1001);(421.0,0.600601);(423.0,0.3003);(424.0,1.301301);(425.0,0.2002);(426.0,0.2002);(427.0,0.700701);(428.0,0.700701);(429.0,0.700701);(430.0,0.3003);(431.0,0.600601);(432.0,0.1001);(433.0,0.1001);(434.0,0.700701);(436.0,0.500501);(437.0,0.2002);(438.0,0.2002);(439.0,0.600601);(441.0,0.4004);(444.0,0.3003);(445.0,0.1001);(446.0,0.500501);(447.0,1.201201);(449.0,1.401401);(452.0,1.301301);(453.0,0.1001);(454.0,1.001001);(455.0,0.2002);(456.0,0.1001);(457.0,0.600601);(460.0,0.4004);(462.0,0.700701);(463.0,1.101101);(464.0,0.600601);(466.0,0.900901);(467.0,0.600601);(468.0,0.900901);(469.0,0.4004);(470.0,0.4004);(471.0,0.700701);(472.0,1.101101);(474.0,0.4004);(475.0,0.4004);(478.0,0.700701);(479.0,0.4004);(481.0,0.900901);(482.0,0.700701);(483.0,1.001001);(484.0,0.2002);(486.0,0.3003);(487.0,0.900901);(488.0,0.4004);(489.0,0.1001);(490.0,0.700701);(491.0,0.3003);(492.0,0.3003);(493.0,0.1001);(494.0,0.800801);(495.0,0.1001);(496.0,0.2002);(498.0,0.4004);(500.0,1.401401)
GC-MSGC-EI-TOFpositiveNot AvailableView Spectrum(60.0,1.601602);(61.0,4.604605);(62.0,1.801802);(63.0,3.903904);(64.0,1.001001);(65.0,2.202202);(66.0,0.1001);(70.0,0.4004);(71.0,0.4004);(72.0,1.301301);(73.0,64.864865);(74.0,10.31031);(75.0,27.027027);(76.0,8.708709);(77.0,22.822823);(78.0,2.902903);(79.0,1.701702);(83.0,0.1001);(84.0,0.3003);(85.0,0.3003);(86.0,0.3003);(87.0,0.700701);(88.0,0.4004);(89.0,1.301301);(90.0,0.3003);(91.0,0.500501);(92.0,0.1001);(93.0,0.1001);(94.0,0.2002);(95.0,0.1001);(97.0,0.2002);(98.0,0.4004);(99.0,0.3003);(100.0,0.4004);(101.0,4.304304);(102.0,13.913914);(103.0,13.113113);(104.0,1.701702);(105.0,0.2002);(106.0,0.1001);(107.0,0.1001);(111.0,0.1001);(112.0,0.1001);(113.0,0.1001);(114.0,0.3003);(115.0,0.700701);(116.0,2.302302);(117.0,1.201201);(118.0,0.2002);(119.0,0.1001);(120.0,0.1001);(121.0,0.1001);(127.0,0.4004);(128.0,8.308308);(129.0,15.015015);(130.0,100.0);(131.0,10.610611);(132.0,0.900901);(133.0,0.1001);(134.0,0.2002);(136.0,0.1001);(139.0,0.1001);(141.0,0.2002);(142.0,0.2002);(143.0,0.4004);(144.0,1.101101);(145.0,0.600601);(146.0,0.3003);(150.0,0.1001);(153.0,0.1001);(154.0,0.1001);(155.0,0.1001);(156.0,0.4004);(157.0,1.801802);(158.0,0.4004);(159.0,0.2002);(160.0,0.600601);(161.0,0.2002);(162.0,0.2002);(163.0,0.1001);(165.0,0.1001);(167.0,0.1001);(169.0,0.1001);(170.0,0.2002);(171.0,0.1001);(172.0,0.500501);(173.0,0.2002);(174.0,0.2002);(175.0,0.1001);(176.0,0.600601);(177.0,0.1001);(178.0,0.1001);(179.0,0.1001);(180.0,0.1001);(181.0,0.1001);(183.0,0.1001);(184.0,0.2002);(185.0,0.2002);(186.0,1.901902);(187.0,0.700701);(188.0,4.404404);(189.0,0.800801);(190.0,0.4004);(191.0,0.1001);(193.0,0.1001);(196.0,0.1001);(197.0,0.1001);(199.0,0.1001);(200.0,0.1001);(201.0,0.1001);(202.0,1.501502);(203.0,3.803804);(204.0,2.502503);(205.0,0.500501);(206.0,0.1001);(208.0,0.1001);(211.0,0.1001);(212.0,0.1001);(213.0,0.1001);(214.0,0.1001);(216.0,0.1001);(217.0,0.1001);(218.0,0.1001);(220.0,0.1001);(231.0,0.1001);(232.0,4.104104);(233.0,0.700701);(234.0,0.1001);(235.0,0.1001);(243.0,0.1001);(246.0,0.1001);(247.0,11.011011);(248.0,2.302302);(249.0,0.700701);(250.0,0.1001);(254.0,0.1001);(268.0,0.1001);(280.0,0.1001);(282.0,0.1001);(287.0,0.1001);(293.0,0.1001);(298.0,0.1001);(303.0,0.1001);(308.0,0.1001);(313.0,0.1001);(316.0,0.1001);(327.0,0.1001);(334.0,0.1001);(335.0,0.1001);(339.0,0.1001);(347.0,0.1001);(354.0,0.1001);(375.0,0.1001);(376.0,0.1001);(385.0,0.1001);(392.0,0.1001);(445.0,0.1001);(450.0,0.1001);(468.0,0.1001);(471.0,0.1001);(505.0,0.1001);(522.0,0.1001);(538.0,0.1001);(545.0,0.1001);(550.0,0.1001);(556.0,0.1001);(559.0,0.1001);(561.0,0.1001);(571.0,0.1001);(574.0,0.1001);(579.0,0.1001);(595.0,0.1001);(598.0,0.1001);(599.0,0.1001);(635.0,0.1001);(651.0,0.1001);(654.0,0.1001);(664.0,0.1001);(665.0,0.1001);(699.0,0.1001);(750.0,0.1001);(758.0,0.1001)
GC-MSGC-EI-TOFpositiveNot AvailableView Spectrum(60.0,0.700701);(61.0,1.501502);(62.0,0.4004);(63.0,0.900901);(64.0,0.1001);(65.0,0.2002);(66.0,0.2002);(67.0,0.3003);(69.0,0.1001);(70.0,0.700701);(71.0,0.500501);(72.0,1.801802);(73.0,100.0);(74.0,9.80981);(75.0,11.311311);(76.0,2.502503);(77.0,3.303303);(78.0,0.600601);(79.0,0.900901);(80.0,0.1001);(83.0,0.2002);(84.0,0.4004);(85.0,0.2002);(86.0,0.1001);(87.0,0.2002);(88.0,0.1001);(89.0,0.4004);(90.0,0.1001);(91.0,0.4004);(92.0,0.1001);(93.0,0.3003);(94.0,0.1001);(99.0,0.1001);(100.0,0.1001);(101.0,1.401401);(102.0,3.203203);(103.0,1.501502);(104.0,0.3003);(105.0,0.600601);(106.0,0.1001);(107.0,0.1001);(113.0,0.1001);(114.0,0.1001);(115.0,1.001001);(116.0,0.3003);(117.0,0.900901);(118.0,0.2002);(119.0,0.500501);(120.0,0.1001);(127.0,0.2002);(128.0,1.801802);(129.0,4.004004);(130.0,2.902903);(131.0,1.001001);(132.0,0.4004);(133.0,0.500501);(134.0,0.3003);(135.0,0.1001);(140.0,0.3003);(141.0,0.2002);(142.0,0.3003);(143.0,0.700701);(144.0,0.600601);(145.0,2.802803);(146.0,0.600601);(147.0,2.702703);(148.0,0.4004);(149.0,0.2002);(152.0,0.3003);(154.0,0.2002);(155.0,0.1001);(156.0,1.101101);(157.0,0.3003);(158.0,0.2002);(159.0,0.3003);(160.0,1.001001);(161.0,0.2002);(162.0,0.1001);(168.0,0.1001);(169.0,0.3003);(170.0,1.201201);(171.0,0.3003);(172.0,1.201201);(173.0,0.2002);(174.0,0.2002);(182.0,0.2002);(184.0,0.600601);(185.0,0.3003);(186.0,3.203203);(187.0,1.401401);(188.0,0.600601);(189.0,0.1001);(198.0,0.2002);(199.0,0.2002);(200.0,3.003003);(201.0,1.001001);(202.0,56.856857);(203.0,11.011011);(204.0,3.003003);(205.0,0.3003);(214.0,0.1001);(216.0,0.1001);(229.0,0.1001);(230.0,0.2002);(231.0,0.2002);(232.0,0.1001);(248.0,0.1001);(260.0,0.2002);(275.0,0.1001);(276.0,1.201201);(277.0,0.4004);(278.0,0.1001);(304.0,1.401401);(305.0,0.4004);(306.0,0.1001);(318.0,0.2002);(319.0,5.605606);(320.0,1.601602);(321.0,0.600601);(322.0,0.1001)
GC-MSGC-MSNot AvailableNot AvailableView Spectrum(70.0,0.002);(71.0,0.002);(72.0,0.009);(76.0,0.052);(77.0,0.144);(78.0,0.018);(79.0,0.005);(86.0,0.002);(87.0,0.004);(88.0,0.002);(89.0,0.009);(90.0,0.003);(91.0,0.003);(93.0,0.001);(98.0,0.002);(99.0,0.002);(100.0,0.003);(101.0,0.023);(102.0,0.089);(103.0,0.09);(104.0,0.01);(105.0,0.002);(114.0,0.001);(115.0,0.006);(116.0,0.021);(117.0,0.009);(127.0,0.003);(128.0,0.056);(129.0,0.125);(130.0,1.0);(131.0,0.099);(132.0,0.006);(143.0,0.004);(144.0,0.011);(145.0,0.005);(157.0,0.016);(158.0,0.006);(160.0,0.005);(161.0,0.002);(162.0,0.001);(170.0,0.002);(172.0,0.004);(176.0,0.006);(184.0,0.002);(186.0,0.022);(187.0,0.006);(188.0,0.049);(189.0,0.007);(190.0,0.002);(200.0,0.001);(202.0,0.022);(203.0,0.043);(204.0,0.034);(205.0,0.01);(232.0,0.053);(233.0,0.013);(234.0,0.004);(246.0,0.02);(247.0,0.181);(248.0,0.032);(249.0,0.011)
GC-MSGC-MSNot AvailableNot AvailableView Spectrum(70.0,0.01);(71.0,0.009);(76.0,0.035);(77.0,0.051);(78.0,0.012);(79.0,0.024);(80.0,0.006);(83.0,0.024);(84.0,0.013);(85.0,0.007);(86.0,0.006);(87.0,0.011);(89.0,0.028);(91.0,0.01);(92.0,0.004);(93.0,0.009);(94.0,0.002);(99.0,0.01);(100.0,0.007);(101.0,0.026);(102.0,0.039);(103.0,0.047);(104.0,0.013);(105.0,0.014);(106.0,0.002);(107.0,0.004);(113.0,0.002);(114.0,0.009);(115.0,0.025);(116.0,0.044);(117.0,0.031);(118.0,0.007);(119.0,0.009);(120.0,0.003);(121.0,0.006);(127.0,0.014);(128.0,0.024);(129.0,0.094);(130.0,0.065);(131.0,0.052);(132.0,0.008);(133.0,0.056);(134.0,0.011);(135.0,0.006);(140.0,0.011);(141.0,0.007);(142.0,0.015);(143.0,0.014);(144.0,0.018);(145.0,0.053);(146.0,0.013);(152.0,0.014);(153.0,0.004);(154.0,0.003);(155.0,0.011);(156.0,0.023);(157.0,0.018);(158.0,0.014);(159.0,0.007);(160.0,0.028);(161.0,0.005);(162.0,0.003);(168.0,0.005);(169.0,0.012);(170.0,0.026);(171.0,0.011);(172.0,0.027);(173.0,0.013);(174.0,0.014);(175.0,0.01);(182.0,0.005);(183.0,0.002);(184.0,0.015);(185.0,0.014);(186.0,0.061);(187.0,0.029);(188.0,0.013);(189.0,0.023);(198.0,0.005);(199.0,0.008);(200.0,0.076);(201.0,0.015);(202.0,1.0);(203.0,0.256);(204.0,0.145);(205.0,0.029);(214.0,0.007);(215.0,0.007);(216.0,0.005);(217.0,0.017);(218.0,0.011);(228.0,0.008);(229.0,0.009);(230.0,0.012);(231.0,0.014);(232.0,0.01);(233.0,0.001);(244.0,0.003);(246.0,0.004);(247.0,0.006);(248.0,0.008);(249.0,0.004);(258.0,0.009);(259.0,0.004);(260.0,0.01);(261.0,0.006);(274.0,0.006);(275.0,0.009);(276.0,0.047);(277.0,0.014);(278.0,0.006);(304.0,0.058);(305.0,0.016);(306.0,0.007);(319.0,0.208);(320.0,0.071);(321.0,0.03);(322.0,0.007)
GC-MSGC-EI-TOFpositiveNot AvailableView Spectrum(85.0,0.2002);(86.0,0.1001);(87.0,0.4004);(88.0,0.2002);(89.0,0.800801);(90.0,0.2002);(91.0,0.800801);(92.0,0.2002);(93.0,0.600601);(94.0,0.1001);(95.0,0.1001);(98.0,0.1001);(99.0,0.2002);(100.0,0.3003);(101.0,2.602603);(102.0,5.605606);(103.0,3.003003);(104.0,0.600601);(105.0,1.401401);(106.0,0.2002);(107.0,0.2002);(113.0,0.2002);(114.0,0.2002);(115.0,1.901902);(116.0,0.600601);(117.0,1.901902);(118.0,0.4004);(119.0,1.201201);(120.0,0.3003);(121.0,0.1001);(127.0,0.4004);(128.0,3.403403);(129.0,7.207207);(130.0,6.206206);(131.0,2.502503);(132.0,1.001001);(133.0,1.301301);(134.0,0.700701);(135.0,0.2002);(140.0,0.700701);(141.0,0.3003);(142.0,0.600601);(143.0,1.601602);(144.0,1.501502);(145.0,6.706707);(146.0,1.601602);(147.0,7.807808);(148.0,1.301301);(149.0,0.600601);(150.0,0.1001);(152.0,0.900901);(153.0,0.1001);(154.0,0.4004);(155.0,0.2002);(156.0,3.003003);(157.0,0.900901);(158.0,0.500501);(159.0,0.800801);(160.0,2.602603);(161.0,0.600601);(162.0,0.3003);(168.0,0.2002);(169.0,0.700701);(170.0,2.602603);(171.0,0.600601);(172.0,2.502503);(173.0,0.500501);(174.0,0.4004);(175.0,0.1001);(182.0,0.3003);(183.0,0.1001);(184.0,1.001001);(185.0,0.500501);(186.0,4.704705);(187.0,1.901902);(188.0,0.800801);(189.0,0.1001);(198.0,0.3003);(199.0,0.3003);(200.0,4.504505);(201.0,1.601602);(202.0,100.0);(203.0,18.918919);(204.0,5.205205);(205.0,0.600601);(208.0,0.1001);(214.0,0.1001);(216.0,0.3003);(218.0,0.1001);(229.0,0.3003);(230.0,0.600601);(231.0,0.500501);(232.0,0.3003);(233.0,0.1001);(244.0,0.2002);(246.0,0.1001);(247.0,0.1001);(248.0,0.3003);(249.0,0.1001);(258.0,0.1001);(259.0,0.1001);(260.0,0.500501);(261.0,0.2002);(262.0,0.1001);(274.0,0.1001);(275.0,0.2002);(276.0,3.503504);(277.0,1.301301);(278.0,0.4004);(279.0,0.1001);(290.0,0.1001);(304.0,3.303303);(305.0,1.001001);(306.0,0.3003);(318.0,0.3003);(319.0,14.814815);(320.0,4.204204);(321.0,1.601602);(322.0,0.3003)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(26.00252462,3.62809395);(28.01817382,2.961130796);(39.02292522,1.73181978);(44.99710422,3.25854106);(51.02292522,1.341188751);(78.04639902,1.302112522);(101.0385744,2.026327716);(102.033823,1.940664125);(103.0416476,1.34197413);(103.0542236,3.308098372);(104.0494722,2.160805082);(105.0572968,1.264951857);(121.0158266,1.585838027);(127.0416476,1.698569095);(128.0494722,2.198755478);(129.0572968,7.092007743);(130.0651214,11.8636037);(131.072946,6.435488827);(145.0158266,1.622773992);(146.0362272,1.576995707);(147.0314758,3.061423818);(147.0440518,2.883926452);(148.0518764,3.395585222);(149.047125,2.032610111);(149.059701,1.313387161);(157.0522109,3.759209442);(158.0600355,3.305178366);(159.0314758,3.498949544);(160.0393004,3.864757241);(174.0549496,2.253470924);(175.0627742,10.29176101)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(57.01550142,1.269228456);(59.03115062,1.183129505);(71.03115062,1.359279833);(72.03897522,0.7696762332);(73.01041552,1.199579051);(73.04679982,10.77181151);(74.04796012,0.9217033699);(74.05462442,1.114772498);(75.02606472,3.62058345);(75.06244902,1.064352697);(88.03388932,0.5973225298);(89.04171392,5.055017987);(90.04953852,2.086872642);(91.05736312,1.761895174);(117.036628,1.97912249);(128.0494722,2.229498021);(129.0572968,2.064819362);(130.0651214,16.73154612);(131.06829,1.767217639);(131.072946,2.177443976);(132.0807706,1.985252525);(158.0600355,5.076862887);(174.0549496,2.005450012);(175.0627742,1.185697259);(176.0705988,0.6825483577);(219.0709996,0.9355043763);(231.0709996,1.257852059);(232.0788242,3.596347636);(233.0810922,0.6886569583);(246.0944734,0.7339072408);(247.102298,1.255052395)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(43.98927962,0.9492833103);(44.99710422,3.578437495);(78.04639902,0.7216122443);(103.0416476,1.539478568);(103.0542236,0.7329422688);(105.0572968,1.173837025);(121.0158266,0.9920687497);(127.0416476,2.081182575);(128.0494722,3.908496651);(129.0572968,8.56156114);(130.060461,0.9030039007);(130.0651214,19.47506906);(131.06829,2.056993735);(131.072946,6.174981614);(132.0761191,0.6531396573);(135.0314758,0.799153269);(145.0158266,1.075125014);(146.0236512,0.6937354555);(146.0362272,0.7570571764);(147.0314758,2.073332925);(147.0440518,1.429284669);(148.0518764,1.225325111);(149.047125,1.296037783);(157.0522109,2.513974353);(158.0600355,1.242393167);(159.0314758,2.236595048);(160.0393004,2.731066514);(173.047125,0.9582387897);(174.0549496,0.7888288911);(175.0627742,6.419032851);(176.0659713,0.7556205797)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(43.98927962,0.9492833103);(44.99710422,3.578437495);(78.04639902,0.7216122443);(103.0416476,1.539478568);(103.0542236,0.7329422688);(105.0572968,1.173837025);(121.0158266,0.9920687497);(127.0416476,2.081182575);(128.0494722,3.908496651);(129.0572968,8.56156114);(130.060461,0.9030039007);(130.0651214,19.47506906);(131.06829,2.056993735);(131.072946,6.174981614);(132.0761191,0.6531396573);(135.0314758,0.799153269);(145.0158266,1.075125014);(146.0236512,0.6937354555);(146.0362272,0.7570571764);(147.0314758,2.073332925);(147.0440518,1.429284669);(148.0518764,1.225325111);(149.047125,1.296037783);(157.0522109,2.513974353);(158.0600355,1.242393167);(159.0314758,2.236595048);(160.0393004,2.731066514);(173.047125,0.9582387897);(174.0549496,0.7888288911);(175.0627742,6.419032851);(176.0659713,0.7556205797)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(44.99710422,2.368192615);(49.00727602,1.664732424);(71.03115062,1.741034006);(73.04679982,12.54476446);(74.04796012,1.073408281);(75.06244902,1.052295242);(100.0576976,1.557302297);(103.0542236,1.521445561);(128.0494722,0.8495317719);(130.0651214,1.652291888);(147.0440518,2.713549852);(148.0518764,1.191230078);(163.0811714,1.313728139);(174.0549496,3.417707949);(175.0627742,1.737273985);(176.0705988,1.354466104);(186.0733468,1.237576244);(187.0811714,1.016126836);(188.088996,3.710994385);(201.0968206,2.499175245);(202.1046452,5.282054278);(203.1069119,1.00907367);(203.1124698,2.322162119);(219.0709996,1.360158703);(221.0866488,0.9214788673);(229.0917347,1.649724978);(230.0995593,1.931517153);(231.0709996,0.8515810742);(232.0788242,2.623886556);(246.0944734,1.247504095);(247.102298,3.189105151)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(39.02292522,0.6956737693);(55.05422362,0.9122410287);(57.01550142,1.0442206);(57.06987282,1.883220582);(59.03115062,2.854701723);(73.01041552,2.437716387);(75.02606472,8.654777955);(76.03388932,0.7377678613);(77.04171392,2.427002442);(103.0209788,1.132588141);(115.0937474,1.17670176);(117.0730123,1.466196006);(128.0494722,1.347907034);(129.0572968,1.236505869);(130.0651214,11.97344781);(131.06829,1.26465827);(131.072946,1.792506178);(131.0886615,1.824475436);(132.0807706,2.437532401);(158.0600355,5.893165669);(174.0549496,2.593788065);(175.0627742,1.13534257);(176.0705988,2.433453805);(204.0475258,0.7263968039);(218.063175,0.8792275416);(232.0788242,3.833457665);(233.0810922,0.7340606535);(233.0866488,1.411130659);(234.0944734,0.9229725069);(273.1179472,0.8465516568);(274.1257718,1.4539866)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(41.03857442,2.017952571);(44.99710422,1.819087807);(47.01275342,0.8110653939);(55.05422362,1.977818274);(56.06204822,1.197957013);(57.06987282,5.57793176);(59.03115062,1.690155608);(115.0937474,1.519413522);(147.0440518,2.707644169);(148.0518764,1.835793107);(149.059701,1.035531062);(174.0549496,4.109574793);(174.0733468,1.047613747);(175.0627742,3.114518602);(176.0705988,2.536465215);(186.0733468,1.346816423);(188.088996,3.323157415);(216.0839101,0.8771051067);(230.1359436,0.9936503169);(231.0709996,0.8492581975);(232.0788242,13.8737305);(233.0810922,2.656651141);(233.0866488,2.027322152);(234.078648,0.7489937185);(234.0944734,1.613164099);(243.1437682,0.7210940929);(244.1515928,1.86793816);(261.1179472,0.7307458857);(272.1465069,0.8228479352);(274.1257718,1.865453908);(289.1492456,1.094107552)
LC-MS/MSQuattro_QQQPositivelowView Spectrum(129.923,100.0);(157.898,2.136);(175.864,42.347)
LC-MS/MSQuattro_QQQPositivemedView Spectrum(77.043,2.872);(102.974,18.159);(116.885,1.499);(127.878,1.753);(129.9,100.0)
LC-MS/MSQuattro_QQQPositivehighView Spectrum(77.035,100.0);(89.064,4.2);(89.992,9.812);(102.896,66.935);(116.901,8.199);(127.917,6.72);(129.892,65.86)
LC-MS/MSEI-B (HITACHI M-80)PositiveNot AvailableView Spectrum(77.0,0.013013013);(103.0,0.034034034);(129.0,0.014014014);(130.0,1.0);(131.0,0.1051051051);(132.0,0.017017017);(175.0,0.8238238238);(176.0,0.0940940941)
LC-MS/MSLC-ESI-QQ (API3000, Applied Biosystems)NegativeNot AvailableView Spectrum(59.2,0.001001001);(127.9,0.002002002);(129.3,0.004004004);(130.1,0.5525525526);(174.1,1.0);(192.3,0.001001001)
LC-MS/MSLC-ESI-QQ (API3000, Applied Biosystems)NegativeNot AvailableView Spectrum(88.1,0.001001001);(115.6,0.001001001);(128.1,0.0780780781);(130.1,1.0);(142.0,0.001001001);(156.4,0.001001001);(158.8,0.01001001);(174.0,0.021021021)
LC-MS/MSLC-ESI-QQ (API3000, Applied Biosystems)NegativeNot AvailableView Spectrum(114.8,0.012012012);(115.4,0.004004004);(128.0,0.7937937938);(128.6,0.024024024);(129.9,1.0);(142.1,0.008008008);(158.9,0.006006006);(159.3,0.01001001)
LC-MS/MSLC-ESI-QQ (API3000, Applied Biosystems)NegativeNot AvailableView Spectrum(77.1,0.018018018);(102.3,0.007007007);(115.2,0.04004004);(128.1,1.0);(130.0,0.3603603604)
LC-MS/MSLC-ESI-QQ (API3000, Applied Biosystems)NegativeNot AvailableView Spectrum(114.2,0.1161161161);(115.1,0.1161161161);(128.0,1.0);(130.7,0.0930930931)
LC-MS/MSLC-ESI-QQ (API3000, Applied Biosystems)PositiveNot AvailableView Spectrum(50.1,0.4864864865);(54.0,0.1141141141);(68.2,0.8928928929);(75.7,0.0580580581);(79.9,0.013013013);(80.8,0.017017017);(82.8,0.021021021);(86.1,0.032032032);(90.2,0.004004004);(94.0,0.017017017);(99.2,0.0820820821);(101.1,0.017017017);(103.0,0.011011011);(104.2,0.037037037);(109.0,0.011011011);(112.0,0.015015015);(113.2,0.021021021);(115.1,0.03003003);(117.7,0.013013013);(121.9,0.011011011);(123.1,0.0560560561);(124.9,0.045045045);(126.0,0.1531531532);(127.0,0.0620620621);(129.8,0.0770770771);(140.2,0.024024024);(141.2,0.3463463463);(144.2,0.1201201201);(145.1,0.004004004);(159.3,0.7567567568);(176.2,1.0)
LC-MS/MSLC-ESI-QQ (API3000, Applied Biosystems)PositiveNot AvailableView Spectrum(36.2,0.1131131131);(43.1,0.0720720721);(50.0,0.6696696697);(70.9,0.0510510511);(73.8,0.031031031);(81.1,0.3913913914);(83.1,0.1651651652);(85.1,0.1961961962);(87.2,0.0720720721);(90.8,0.0720720721);(95.3,0.2372372372);(96.8,0.1241241241);(98.2,0.0820820821);(99.3,0.3303303303);(100.4,0.0820820821);(103.3,0.031031031);(106.9,0.0510510511);(109.0,0.1441441441);(113.3,0.2472472472);(114.2,0.0930930931);(115.0,0.1241241241);(116.1,0.1031031031);(116.9,0.031031031);(123.1,0.4434434434);(124.6,0.0620620621);(126.0,0.1651651652);(127.1,0.1131131131);(129.9,1.0);(141.1,0.7837837838);(143.4,0.0820820821);(144.0,0.2782782783);(148.0,0.0930930931);(158.2,0.0510510511);(159.0,0.2372372372);(176.3,0.4334334334)
LC-MS/MSLC-ESI-QQ (API3000, Applied Biosystems)PositiveNot AvailableView Spectrum(43.1,0.0940940941);(55.0,0.1401401401);(69.3,0.0620620621);(72.2,0.1721721722);(80.7,0.1091091091);(81.2,0.4684684685);(83.4,0.0620620621);(85.0,0.2652652653);(86.1,0.0780780781);(87.2,0.1251251251);(91.3,0.0780780781);(95.4,0.3283283283);(97.0,0.2192192192);(102.9,0.1091091091);(113.4,0.1401401401);(115.4,0.0620620621);(123.3,0.0940940941);(130.2,1.0);(176.4,0.0620620621)
LC-MS/MSLC-ESI-QQ (API3000, Applied Biosystems)PositiveNot AvailableView Spectrum(41.0,0.1851851852);(43.2,0.2962962963);(45.0,0.2592592593);(55.1,0.5925925926);(57.2,0.4074074074);(66.6,0.1111111111);(69.9,0.1111111111);(72.1,0.1851851852);(77.2,0.2592592593);(79.1,0.2222222222);(81.4,0.5555555556);(102.8,0.3703703704);(103.2,0.2222222222);(104.6,0.1481481481);(117.0,0.1851851852);(130.3,1.0);(132.9,0.2962962963)
LC-MS/MSLC-ESI-QQ (API3000, Applied Biosystems)PositiveNot AvailableView Spectrum(42.8,0.3633633634);(55.2,0.8178178178);(77.6,1.0);(117.3,0.2722722723);(129.9,0.6366366366)
LC-MS/MSLC-ESI-QQ (UPLC Waters, Quattro Ultima Pt Micromass)PositiveNot AvailableView Spectrum(106.638,0.013013013);(116.795,0.04004004);(129.816,1.0);(157.187,0.02002002);(157.941,0.0970970971);(175.821,0.3223223223);(176.428,0.012012012)
LC-MS/MSLC-ESI-QTOF (UPLC Q-Tof Premier, Waters)PositiveNot AvailableView Spectrum(130.0654,0.1401401401);(176.0318,0.032032032);(176.0711,1.0)
LC-MS/MSLC-ESI-QTOF (UPLC Q-Tof Premier, Waters)PositiveNot AvailableView Spectrum(130.0685,1.0);(176.0711,0.9049049049)
LC-MS/MSLC-ESI-QTOF (UPLC Q-Tof Premier, Waters)NegativeNot AvailableView Spectrum(128.0507,0.1731731732);(130.0664,1.0);(143.8976,0.0880880881);(174.0555,0.3883883884)
LC-MS/MSLC-ESI-qTofPositiveNot AvailableView Spectrum(98.118454,232.0);(102.046692,212.0);(103.055435,1140.0);(104.052017,176.0);(105.239891,108.0);(115.709045,164.0);(117.058487,168.0);(123.677383,184.0);(128.04808,316.0);(130.022842,180.0);(130.065704,2560.0);(130.113647,48.0);(130.14769,68.0);(130.23172,72.0);(130.486221,76.0);(130.513504,64.0);(130.959549,120.0);(131.069458,288.0);(131.661987,140.0);(132.032211,60.0);(134.506714,20.0);(138.944565,244.0);(140.948212,172.0);(156.969604,36.0);(170.96553,80.0);(178.066727,100.0);(207.019165,128.0);(311.920013,20.0);(356.362305,20.0);(360.214355,20.0);(789.264282,20.0);(815.779846,144.0);(1014.827026,232.0);(1043.147339,188.0);(1054.297607,20.0);(1129.469849,188.0);(1137.081177,52.0);(1176.449097,20.0);(1213.171143,132.0);(1238.542603,140.0);(1251.626099,120.0);(1297.704956,172.0);(1472.470581,112.0);(1480.906494,176.0)
LC-MS/MSLC-ESI-QQnegativeNot AvailableView Spectrum(59.2,0.019566);(127.9,0.18783);(129.3,0.430444);(130.1,55.272941);(174.1,100.0);(192.3,0.035218)
LC-MS/MSLC-ESI-QQnegativeNot AvailableView Spectrum(88.1,0.031348);(115.6,0.031348);(128.1,7.855799);(130.1,100.0);(142.0,0.050157);(156.4,0.031348);(158.8,0.990596);(174.0,2.106583)
LC-MS/MSLC-ESI-QQnegativeNot AvailableView Spectrum(114.8,1.157223);(115.4,0.359138);(128.0,79.409417);(128.6,2.35435);(129.9,100.0);(142.1,0.75818);(158.9,0.558659);(159.3,0.957702)
LC-MS/MSLC-ESI-QQnegativeNot AvailableView Spectrum(77.1,1.777778);(102.3,0.666667);(115.2,4.0);(128.1,100.0);(130.0,36.0)
LC-MS/MSLC-ESI-QQnegativeNot AvailableView Spectrum(114.2,11.627907);(115.1,11.627907);(128.0,100.0);(130.7,9.302326)
LC-MS/MSLC-ESI-QTOFnegativeNot AvailableView Spectrum(128.0507,7.915);(130.0664,45.72);(143.8976,4.049);(174.0555,17.74)
LC-MS/MSLC-ESI-QTOFpositiveNot AvailableView Spectrum(130.063,8.29287);(144.043,0.69837);(148.072,1.18899);(176.07,100.0);(177.072,0.97372)
LC-MS/MSLC-ESI-QTOFpositiveNot AvailableView Spectrum(98.984,0.52668);(116.047,0.33957);(117.056,0.48164);(130.063,21.93001);(133.05,2.3562);(141.091,0.3465);(144.042,18.62786);(146.062,0.82814);(148.073,30.57173);(149.022,2.4255);(158.062,0.90783);(161.045,0.693);(162.057,0.38462);(165.995,0.29799);(176.07,100.0);(177.08,1.33056)
LC-MS/MSLC-ESI-QTOFpositiveNot AvailableView Spectrum(98.985,2.3877);(116.048,0.35891);(117.054,0.60826);(130.063,29.18508);(131.065,0.29091);(132.046,0.45336);(133.048,1.75677);(144.043,20.26522);(146.058,0.84249);(148.073,22.47157);(149.021,1.61699);(158.06,1.05406);(161.043,0.62715);(162.052,0.21535);(165.998,0.92561);(176.07,100.0);(177.069,0.71026)
LC-MS/MSLC-ESI-QTOFpositiveNot AvailableView Spectrum(39.022,0.16441);(41.038,0.1233);(43.015,0.18496);(45.032,0.18496);(51.018,0.18496);(52.015,0.26716);(53.04,0.16441);(55.018,0.34936);(55.056,0.88368);(59.048,0.18496);(62.93,1.66461);(63.02,1.54131);(64.03,0.14386);(64.928,1.2536);(65.038,8.44636);(66.046,1.39745);(67.053,0.55487);(71.049,0.34936);(76.029,10.13152);(77.037,19.99589);(78.044,6.39129);(79.04,9.22729);(80.054,0.22606);(81.076,0.20551);(89.038,47.2051);(90.042,8.34361);(91.053,10.37813);(92.052,0.76038);(93.03,0.90423);(94.039,0.34936);(95.049,2.97986);(97.056,0.10275);(98.987,0.69873);(101.037,0.18496);(102.045,1.4591);(103.055,50.51377);(104.046,53.16482);(105.057,65.57748);(106.058,1.66461);(111.048,0.18496);(114.037,0.20551);(115.042,3.9663);(116.049,35.94328);(117.057,44.20469);(118.066,1.91122);(119.068,0.18496);(120.081,0.41102);(121.065,6.37074);(128.046,3.53473);(129.048,0.39046);(130.063,100.0);(131.068,1.84957);(132.041,11.65228);(133.051,48.45869);(134.059,2.95931);(143.03,0.78093);(144.047,2.7127);(146.059,0.92478);(146.087,0.16441);(147.068,1.35635);(148.074,1.13029);(149.014,0.16441);(158.059,0.24661);(161.05,0.67818)
LC-MS/MSLC-ESI-QTOFpositiveNot AvailableView Spectrum(39.021,0.48695);(41.04,0.16232);(43.014,0.257);(45.029,0.14879);(50.015,2.23184);(51.023,5.4511);(52.029,1.81253);(53.046,0.36521);(55.015,0.22995);(55.055,0.40579);(57.936,0.24347);(62.017,0.32463);(62.928,1.43379);(63.022,8.85973);(64.026,0.89274);(64.928,0.79805);(65.038,10.17178);(66.044,2.46179);(67.055,0.35168);(75.022,0.93332);(76.028,14.68957);(77.037,100.0);(78.045,18.13878);(79.041,14.79778);(80.044,0.27053);(80.978,0.20289);(88.026,1.06858);(89.038,44.05519);(90.045,17.47599);(91.052,7.22305);(92.06,0.22995);(93.032,0.22995);(94.042,0.73042);(95.049,14.60841);(96.046,0.43284);(98.985,0.31111);(101.04,1.20384);(102.045,5.68105);(103.055,72.9068);(104.049,65.04802);(105.056,32.44961);(106.06,1.028);(114.035,1.14974);(115.041,3.02989);(116.048,6.35736);(117.058,20.18125);(118.065,0.68984);(119.04,0.20289);(121.067,1.23089);(128.046,6.81726);(129.05,1.50142);(130.063,51.88692);(131.068,0.86568);(132.043,3.598);(133.05,6.51968);(134.055,0.514);(143.031,0.14879);(144.052,0.16232);(146.06,0.60868)
LC-MS/MSLC-ESI-QQpositiveNot AvailableView Spectrum(50.1,48.602151);(54.0,11.397849);(68.2,89.247312);(75.7,5.806452);(79.9,1.290323);(80.8,1.72043);(82.8,2.150538);(86.1,3.225806);(90.2,0.430108);(94.0,1.72043);(99.2,8.172043);(101.1,1.72043);(103.0,1.075269);(104.2,3.655914);(109.0,1.075269);(112.0,1.505376);(113.2,2.150538);(115.1,3.010753);(117.7,1.290323);(121.9,1.075269);(123.1,5.591398);(124.9,4.516129);(126.0,15.268817);(127.0,6.236559);(129.8,7.741935);(140.2,2.365591);(141.2,34.623656);(144.2,12.043011);(145.1,0.430108);(159.3,75.698925);(176.2,100.0)
LC-MS/MSLC-ESI-QQpositiveNot AvailableView Spectrum(36.2,11.340206);(43.1,7.216495);(50.0,67.010309);(70.9,5.154639);(73.8,3.092784);(81.1,39.175258);(83.1,16.494845);(85.1,19.587629);(87.2,7.216495);(90.8,7.216495);(95.3,23.71134);(96.8,12.371134);(98.2,8.247423);(99.3,32.989691);(100.4,8.247423);(103.3,3.092784);(106.9,5.154639);(109.0,14.43299);(113.3,24.742268);(114.2,9.278351);(115.0,12.371134);(116.1,10.309278);(116.9,3.092784);(123.1,44.329897);(124.6,6.185567);(126.0,16.494845);(127.1,11.340206);(129.9,100.0);(141.1,78.350515);(143.4,8.247423);(144.0,27.835052);(148.0,9.278351);(158.2,5.154639);(159.0,23.71134);(176.3,43.298969)
LC-MS/MSLC-ESI-QQpositiveNot AvailableView Spectrum(43.1,9.375);(55.0,14.0625);(69.3,6.25);(72.2,17.1875);(80.7,10.9375);(81.2,46.875);(83.4,6.25);(85.0,26.5625);(86.1,7.8125);(87.2,12.5);(91.3,7.8125);(95.4,32.8125);(97.0,21.875);(102.9,10.9375);(113.4,14.0625);(115.4,6.25);(123.3,9.375);(130.2,100.0);(176.4,6.25)
LC-MS/MSLC-ESI-QQpositiveNot AvailableView Spectrum(41.0,18.518519);(43.2,29.62963);(45.0,25.925926);(55.1,59.259259);(57.2,40.740741);(66.6,11.111111);(69.9,11.111111);(72.1,18.518519);(77.2,25.925926);(79.1,22.222222);(81.4,55.555556);(102.8,37.037037);(103.2,22.222222);(104.6,14.814815);(117.0,18.518519);(130.3,100.0);(132.9,29.62963)
LC-MS/MSLC-ESI-QQpositiveNot AvailableView Spectrum(42.8,36.363636);(55.2,81.818182);(77.6,100.0);(117.3,27.272727);(129.9,63.636364)
LC-MS/MSLC-ESI-ITpositiveNot AvailableView Spectrum(130.0,100.0);(131.1,0.4);(157.9,2.0);(176.1,0.3)
LC-MS/MSLC-ESI-QQpositiveNot AvailableView Spectrum(106.638,1.350515);(116.795,4.046089);(129.816,100.0);(157.187,1.955124);(157.941,9.690722);(175.821,32.213463);(176.428,1.156458)
LC-MS/MSLC-ESI-QTOFpositiveNot AvailableView Spectrum(130.0654,13.965517);(176.0318,3.155172);(176.0711,100.0)
LC-MS/MSLC-ESI-QTOFpositiveNot AvailableView Spectrum(130.0685,11.41);(176.0711,10.33)
LC-MS/MSNot AvailablepositiveNot AvailableView Spectrum(98.118454,9.0625);(102.046692,8.28125);(103.055435,44.53125);(104.052017,6.875);(105.239891,4.21875);(115.709045,6.40625);(117.058487,6.5625);(123.677383,7.1875);(128.04808,12.34375);(130.022842,7.03125);(130.065704,100.0);(130.113647,1.875);(130.14769,2.65625);(130.23172,2.8125);(130.486221,2.96875);(130.513504,2.5);(130.959549,4.6875);(131.069458,11.25);(131.661987,5.46875);(132.032211,2.34375);(134.506714,0.78125);(138.944565,9.53125);(140.948212,6.71875);(156.969604,1.40625);(170.96553,3.125);(178.066727,3.90625);(207.019165,5.0);(311.920013,0.78125);(356.362305,0.78125);(360.214355,0.78125);(789.264282,0.78125);(815.779846,5.625);(1014.827026,9.0625);(1043.147339,7.34375);(1054.297607,0.78125);(1129.469849,7.34375);(1137.081177,2.03125);(1176.449097,0.78125);(1213.171143,5.15625);(1238.542603,5.46875);(1251.626099,4.6875);(1297.704956,6.71875);(1472.470581,4.375);(1480.906494,6.875)
LC-MS/MSNot AvailablepositiveNot AvailableView Spectrum(56.05032,17.131106);(59.953754,1.798696);(66.401535,1.58527);(67.596283,1.574318);(69.037277,1.371827);(71.9422,1.542661);(74.04528,1.548282);(75.84906,1.475004);(86.858833,1.421471);(88.07618,1.646564);(96.995544,26.048673);(100.31485,1.640039);(107.049522,1.732305);(114.127449,1.817538);(115.006004,3.021101);(118.086395,100.0);(120.011276,7.215311);(120.064438,7.685639);(123.010803,2.456598);(124.175606,1.358939);(131.016006,3.028157);(134.997833,2.283936);(135.010635,30.847198);(135.043991,8.559631);(135.719925,1.561073);(136.0215,10.77438);(147.046982,12.815712);(149.023315,10.809035);(151.966354,1.695192);(153.008408,1.667658);(158.063232,3.498596);(158.117584,1.609941);(159.046875,16.487728);(160.075455,2.28656);(176.073715,51.93332);(176.081192,3.711506);(176.092209,3.272708);(176.106781,12.438166);(176.118149,8.438592);(176.127213,29.54588);(176.143494,11.551639);(177.057587,37.704205);(177.102631,2.339351);(186.924438,1.551029)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(119.01587,1.77);(128.04936,3.88);(130.06503,54.87);(131.06847,16.6);(156.94205,1.94);(174.0553,1.41);(175.04242,100.0);(176.04417,5.45)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(103.0541,2.7);(130.06523,100.0);(148.07422,1.4);(176.06997,12.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(92.04862,1.2);(103.05457,8.8);(130.06549,100.0)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(65.0033,26.42);(77.0397,4.03);(89.0397,40.65);(91.019,7.69);(93.0346,11.73);(95.0503,28.06);(102.0475,2.15);(103.0553,3.65);(105.0346,11.36);(107.0503,1.87);(109.0295,1.88);(119.0502,100.0);(123.0452,29.98);(130.0424,8.02);(131.0503,17.98);(132.0217,6.59);(133.0296,56.11);(145.0295,1.02);(147.0452,27.89)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(130.06584,100.0);(176.07141,11.8)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(77.03885,1.6);(103.05507,7.6);(130.06576,100.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(128.0493,11.75);(130.0644,100.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(117.0573,3.05);(128.0485,9.02);(130.064,100.0);(131.067,8.73)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(130.0639,100.0);(131.0672,10.72);(176.0693,55.96);(177.0725,8.46)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(128.0491,3.52);(130.0641,100.0);(131.0675,10.74);(146.0598,1.01)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(89.0379,2.22);(95.0489,25.58);(102.0471,3.54);(103.0538,100.0);(104.0571,4.89);(105.0443,9.96);(130.0646,45.93);(131.0682,5.07);(146.061,1.1)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(103.0545,4.33);(130.0649,100.0);(131.0679,8.77);(176.0708,3.78)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(65.0033,13.61);(77.0398,2.4);(89.0397,28.53);(91.019,3.9);(93.0346,4.5);(95.0503,21.32);(102.0476,2.5);(103.0554,4.9);(105.0346,9.61);(107.0504,2.8);(109.0295,2.9);(119.0503,87.09);(123.0452,38.64);(130.0424,12.21);(131.0503,46.55);(132.0216,3.6);(133.0296,100.0);(147.0452,58.96)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(98.985,2.2);(130.063,29.03);(133.048,1.6);(144.043,20.12);(148.073,22.32);(149.021,1.5);(176.07,100.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(130.063,8.29);(148.072,1.19);(176.07,100.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(130.063,21.93);(133.05,2.36);(144.042,18.63);(148.073,30.57);(149.022,2.43);(176.07,100.0);(177.08,1.33)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(62.93,1.66);(65.038,8.45);(66.046,1.4);(76.029,10.13);(77.037,20.0);(78.044,6.39);(79.04,9.23);(89.038,47.21);(90.042,8.34);(91.053,10.38);(95.049,2.98);(102.045,1.46);(103.055,50.51);(104.046,53.16);(105.057,65.58);(106.058,1.66);(115.042,3.97);(116.049,35.94);(117.057,44.2);(118.066,1.91);(121.065,6.37);(128.046,3.53);(130.063,100.0);(131.068,1.85);(132.041,11.65);(133.051,48.46);(134.059,2.96);(144.047,2.71);(147.068,1.36);(148.074,1.13)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(50.015,2.23);(51.023,5.45);(52.029,1.81);(62.928,1.43);(63.022,8.86);(65.038,10.17);(66.044,2.46);(76.028,14.69);(77.037,100.0);(78.045,18.14);(79.041,14.8);(88.026,1.07);(89.038,44.06);(90.045,17.48);(91.052,7.22);(95.049,14.61);(101.04,1.2);(102.045,5.68);(103.055,72.91);(104.049,65.05);(105.056,32.45);(106.06,1.03);(114.035,1.15);(115.041,3.03);(116.048,6.36);(117.058,20.18);(121.067,1.23);(128.046,6.82);(129.05,1.5);(130.063,51.89);(132.043,3.6);(133.05,6.52)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(62.93,1.66);(63.02,1.54);(64.928,1.25);(65.038,8.45);(66.046,1.4);(76.029,10.13);(77.037,20.0);(78.044,6.39);(79.04,9.23);(89.038,47.21);(90.042,8.34);(91.053,10.38);(95.049,2.98);(102.045,1.46);(103.055,50.51);(104.046,53.16);(105.057,65.58);(106.058,1.66);(115.042,3.97);(116.049,35.94);(117.057,44.2);(118.066,1.91);(121.065,6.37);(128.046,3.53);(130.063,100.0);(131.068,1.85);(132.041,11.65);(133.051,48.46);(134.059,2.96);(144.047,2.71);(147.068,1.36);(148.074,1.13)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(98.985,2.39);(130.063,29.19);(133.048,1.76);(144.043,20.27);(148.073,22.47);(149.021,1.62);(158.06,1.05);(176.07,100.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(103.05434,4.85);(130.06773,100.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(130.0646,31.16);(131.0679,2.97);(175.0618,8.12);(176.0697,100.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(50.015,2.1);(51.023,5.31);(52.029,1.7);(63.022,8.71);(65.038,10.01);(66.044,2.3);(76.028,14.51);(77.037,100.0);(78.045,18.02);(79.041,14.61);(89.038,43.94);(90.045,17.32);(91.052,7.11);(95.049,14.51);(101.04,1.1);(102.045,5.51);(103.055,72.87);(104.049,64.96);(105.056,32.33);(114.035,1.0);(115.041,2.9);(116.048,6.21);(117.058,20.02);(121.067,1.1);(128.046,6.71);(129.05,1.4);(130.063,51.75);(132.043,3.4);(133.05,6.41)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(130.0662,42.94);(131.0502,100.0);(133.0295,57.86);(147.0451,44.74)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(130.0685,100.0);(176.0711,90.53)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(50.015,2.23);(51.023,5.45);(52.029,1.81);(63.022,8.86);(65.038,10.17);(66.044,2.46);(76.028,14.69);(77.037,100.0);(78.045,18.14);(79.041,14.8);(88.026,1.07);(89.038,44.06);(90.045,17.48);(91.052,7.22);(95.049,14.61);(101.04,1.2);(102.045,5.68);(103.055,72.91);(104.049,65.05);(105.056,32.45);(106.06,1.03);(114.035,1.15);(115.041,3.03);(116.048,6.36);(117.058,20.18);(121.067,1.23);(128.046,6.82);(129.05,1.5);(130.063,51.89);(132.043,3.6);(133.05,6.52)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(65.0032,4.1);(89.0397,10.31);(91.0189,1.5);(95.0502,6.81);(102.0475,1.1);(103.0554,3.1);(105.0346,3.3);(107.0503,2.6);(109.0295,2.4);(119.0502,34.83);(123.0452,19.92);(130.0424,9.61);(131.0503,70.87);(132.0218,1.3);(133.0296,100.0);(147.0452,62.96)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(128.05093,62.19);(130.06467,100.0)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(130.067,100.0);(174.0569,69.84)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(130.0662,43.0);(131.0502,100.0);(133.0295,57.92);(147.0451,44.77)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(128.0516,14.17);(129.0576,2.36);(130.067,100.0)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(128.04104,6.1);(130.0597,100.0);(146.05208,1.9);(174.04991,16.5)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(65.0032,4.16);(89.0397,10.38);(91.0189,1.51);(95.0502,6.81);(102.0475,1.11);(103.0554,3.16);(105.0346,3.35);(107.0503,2.65);(109.0295,2.49);(119.0502,34.92);(123.0452,19.98);(130.0424,9.64);(131.0503,70.93);(132.0218,1.39);(133.0296,100.0);(147.0452,63.02)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(65.0033,13.64);(77.0398,2.44);(89.0397,28.54);(91.019,4.0);(93.0346,4.51);(95.0503,21.38);(102.0476,2.58);(103.0554,4.97);(105.0346,9.7);(107.0504,2.82);(109.0295,2.96);(119.0503,87.13);(123.0452,38.73);(130.0424,12.29);(131.0503,46.61);(132.0216,3.65);(133.0296,100.0);(147.0452,59.0)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(128.04304,100.0);(130.05977,92.8);(130.73016,3.4)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(89.0397,2.07);(95.0502,1.65);(103.0552,2.3);(105.0345,1.15);(107.0502,2.45);(109.0295,3.02);(119.0503,11.39);(123.0452,8.82);(130.0423,4.97);(131.0502,100.0);(133.0295,88.98);(147.0452,57.07)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(128.06123,17.4);(130.06544,100.0);(174.05396,7.1)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(52.01659,1.4);(77.03801,100.0);(89.03679,3.4);(90.04616,9.3);(92.05585,1.6);(93.05614,1.5);(101.03638,1.1);(102.04567,4.0);(103.05427,74.9);(104.04913,5.0);(116.0587,1.8);(117.05734,4.6);(128.04786,3.4);(130.0653,77.6);(145.08711,3.1);(146.09387,2.5)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(51.0228,5.3);(77.03874,100.0);(89.03893,2.6);(90.04565,2.2);(102.04692,4.0);(103.05456,66.3);(104.05128,3.1);(117.05751,5.9);(128.04929,5.9);(130.0656,61.8)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(84.03054,5.0);(128.05139,100.0);(128.90121,3.0);(130.06776,99.3);(172.05684,8.6)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(130.0661,37.6);(131.0502,100.0);(133.0294,46.06);(147.0451,31.72)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(19.01838972,0.1140465199);(43.01838972,0.7610382942);(44.99765427,0.0426046032);(51.0234751,0.0281615752);(53.03912516,0.027532721);(61.0289544,0.189563356);(71.01330434,0.0017670215);(79.05477522,0.0091770332);(81.07042529,0.0038114861);(103.0547752,0.0526017922);(104.0500242,0.0027146616);(105.0704253,0.0021734298);(106.0292887,0.0153438745);(106.0656743,0.0072794723);(108.0449388,0.0034176279);(116.0500242,3.99954889);(124.0398534,0.0208409872);(126.0555035,0.0031850155);(129.0340398,0.0464031274);(130.0292887,0.0023181028);(130.0656743,10.60203631);(131.0496898,0.2038760269);(132.0449388,0.026778449);(132.0813243,1.158649263);(140.0500242,8.762884973);(147.0446045,0.5980959935);(148.0398534,0.0095001364);(149.0602545,0.0988466481);(150.0555035,0.0246162723);(158.0605889,52.07222427);(176.0711536,21.10896206)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(19.01838972,0.0682519645);(43.01838972,0.1969359976);(44.99765427,0.0577912874);(51.0234751,0.0296354685);(52.01872406,0.0103829909);(61.0289544,0.0960681675);(71.01330434,0.0678529488);(79.05477522,0.0522955841);(80.05002419,0.0120283848);(90.03437413,0.0289441161);(103.0547752,0.7961880276);(104.0500242,0.1206947771);(105.0704253,0.1374383937);(106.0292887,0.0191883103);(106.0656743,0.0916068061);(108.0449388,0.0078309057);(116.0500242,14.57725081);(124.0398534,0.0183406158);(129.0340398,0.1414967864);(130.0292887,0.0659410098);(130.0656743,39.18909884);(131.0496898,1.563143827);(132.0449388,0.2142927997);(132.0813243,3.858023325);(140.0500242,7.633373354);(147.0446045,0.6197817187);(148.0398534,0.1225007616);(149.0602545,1.380709556);(150.0555035,0.2228199549);(158.0605889,21.53919787);(176.0711536,7.060894644)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(43.01838972,7.39357213);(44.99765427,0.6637859456);(51.0234751,1.755832587);(53.03912516,0.3569287072);(61.0289544,0.7753135148);(66.03437413,0.1826939823);(71.01330434,0.3824331593);(79.05477522,1.174479605);(80.05002419,0.3387319153);(81.07042529,0.2629707492);(90.03437413,0.8044797329);(103.0547752,14.71877355);(104.0500242,1.860812685);(105.0704253,0.9842016286);(106.0292887,0.5495927186);(106.0656743,0.6296333596);(108.0449388,0.2903885834);(116.0500242,17.56905278);(129.0340398,0.9076552181);(130.0292887,0.289853894);(130.0656743,24.00227756);(131.0496898,3.451634524);(132.0449388,1.30137811);(132.0813243,3.784442875);(140.0500242,5.920023105);(147.0446045,1.447267905);(148.0398534,0.2239396642);(149.0602545,0.5923791679);(150.0555035,0.3047032302);(158.0605889,6.583805899);(176.0711536,0.4969615164)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(15.0234751,0.0007204312);(17.00273965,0.1786871261);(41.00273965,0.1992928187);(44.99765427,0.1831353832);(50.003074,0.0007786274);(59.01330434,0.5654206106);(78.03437413,0.0182449016);(80.05002419,0.0017732614);(96.0085533,0.0024976902);(101.0391252,0.0027080917);(102.0343741,0.0058019953);(103.0547752,0.0026191661);(104.0136387,0.0060497559);(104.0500242,0.1011195165);(106.0292887,0.0071761562);(114.0343741,0.1589666651);(122.0242034,0.0534854279);(124.0398534,0.0076030212);(127.0183897,0.000161182);(128.0136387,0.0005184229);(128.0500242,1.014319062);(129.0340398,0.0079664955);(130.0292887,0.0097401092);(130.0656743,30.80592928);(138.0343741,0.1466998936);(145.0289544,0.0153517436);(146.0242034,0.0109656868);(147.0446045,0.0277261799);(148.0398534,0.1322738309);(156.0449388,13.75451489);(174.0555035,52.57775257)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(15.0234751,0.0400993255);(17.00273965,0.3270019691);(41.00273965,0.9061052982);(44.99765427,1.192784984);(50.003074,0.0063163442);(59.01330434,2.154365109);(78.03437413,0.0190175316);(80.05002419,0.0124506301);(96.0085533,0.0996405393);(101.0391252,0.1271063854);(102.0343741,0.0778547324);(103.0547752,0.0994184629);(104.0136387,0.017983686);(104.0500242,0.4076679044);(106.0292887,0.015619591);(114.0343741,2.269397725);(122.0242034,0.0558795076);(124.0398534,0.0237201);(127.0183897,0.0173279084);(128.0136387,0.013436993);(128.0500242,2.219408193);(129.0340398,0.1803215713);(130.0292887,0.12073603);(130.0656743,32.7703386);(138.0343741,1.526439729);(145.0289544,0.2368371429);(146.0242034,0.1452093927);(147.0446045,0.317341514);(148.0398534,0.3164858718);(156.0449388,24.92836508);(174.0555035,29.35532215)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(17.00273965,0.2053896412);(41.00273965,10.85118855);(44.99765427,3.631959718);(50.003074,0.2543395302);(59.01330434,10.17357483);(64.01872406,0.2059034955);(78.03437413,0.537409344);(80.05002419,0.4221543931);(88.01872406,0.162447899);(96.0085533,0.4042878235);(101.0391252,1.047095152);(102.0343741,0.6797677729);(103.0547752,0.640596208);(104.0136387,0.6853411922);(104.0500242,2.393768269);(106.0292887,0.5209405465);(114.0343741,13.21476188);(122.0242034,0.4176789967);(127.0183897,0.281176164);(128.0136387,0.3852961328);(128.0500242,5.884453836);(129.0340398,1.070962484);(130.0292887,1.95609851);(130.0656743,16.72164728);(138.0343741,1.858834767);(145.0289544,0.26091715);(146.0242034,1.108092747);(147.0446045,0.2691211161);(148.0398534,1.520840145);(156.0449388,18.68746479);(174.0555035,3.546489632)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(19.01838972,0.1140465199);(43.01838972,0.7610382942);(44.99765427,0.0426046032);(51.0234751,0.0281615752);(53.03912516,0.027532721);(61.0289544,0.189563356);(71.01330434,0.0017670215);(79.05477522,0.0091770332);(81.07042529,0.0038114861);(103.0547752,0.0526017922);(104.0500242,0.0027146616);(105.0704253,0.0021734298);(106.0292887,0.0153438745);(106.0656743,0.0072794723);(108.0449388,0.0034176279);(116.0500242,3.99954889);(124.0398534,0.0208409872);(126.0555035,0.0031850155);(129.0340398,0.0464031274);(130.0292887,0.0023181028);(130.0656743,10.60203631);(131.0496898,0.2038760269);(132.0449388,0.026778449);(132.0813243,1.158649263);(140.0500242,8.762884973);(147.0446045,0.5980959935);(148.0398534,0.0095001364);(149.0602545,0.0988466481);(150.0555035,0.0246162723);(158.0605889,52.07222427);(176.0711536,21.10896206)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(19.01838972,0.0682519645);(43.01838972,0.1969359976);(44.99765427,0.0577912874);(51.0234751,0.0296354685);(52.01872406,0.0103829909);(61.0289544,0.0960681675);(71.01330434,0.0678529488);(79.05477522,0.0522955841);(80.05002419,0.0120283848);(90.03437413,0.0289441161);(103.0547752,0.7961880276);(104.0500242,0.1206947771);(105.0704253,0.1374383937);(106.0292887,0.0191883103);(106.0656743,0.0916068061);(108.0449388,0.0078309057);(116.0500242,14.57725081);(124.0398534,0.0183406158);(129.0340398,0.1414967864);(130.0292887,0.0659410098);(130.0656743,39.18909884);(131.0496898,1.563143827);(132.0449388,0.2142927997);(132.0813243,3.858023325);(140.0500242,7.633373354);(147.0446045,0.6197817187);(148.0398534,0.1225007616);(149.0602545,1.380709556);(150.0555035,0.2228199549);(158.0605889,21.53919787);(176.0711536,7.060894644)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(43.01838972,7.39357213);(44.99765427,0.6637859456);(51.0234751,1.755832587);(53.03912516,0.3569287072);(61.0289544,0.7753135148);(66.03437413,0.1826939823);(71.01330434,0.3824331593);(79.05477522,1.174479605);(80.05002419,0.3387319153);(81.07042529,0.2629707492);(90.03437413,0.8044797329);(103.0547752,14.71877355);(104.0500242,1.860812685);(105.0704253,0.9842016286);(106.0292887,0.5495927186);(106.0656743,0.6296333596);(108.0449388,0.2903885834);(116.0500242,17.56905278);(129.0340398,0.9076552181);(130.0292887,0.289853894);(130.0656743,24.00227756);(131.0496898,3.451634524);(132.0449388,1.30137811);(132.0813243,3.784442875);(140.0500242,5.920023105);(147.0446045,1.447267905);(148.0398534,0.2239396642);(149.0602545,0.5923791679);(150.0555035,0.3047032302);(158.0605889,6.583805899);(176.0711536,0.4969615164)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(19.01838972,0.1140465199);(43.01838972,0.7610382942);(44.99765427,0.0426046032);(51.0234751,0.0281615752);(53.03912516,0.027532721);(61.0289544,0.189563356);(71.01330434,0.0017670215);(79.05477522,0.0091770332);(81.07042529,0.0038114861);(103.0547752,0.0526017922);(104.0500242,0.0027146616);(105.0704253,0.0021734298);(106.0292887,0.0153438745);(106.0656743,0.0072794723);(108.0449388,0.0034176279);(116.0500242,3.99954889);(124.0398534,0.0208409872);(126.0555035,0.0031850155);(129.0340398,0.0464031274);(130.0292887,0.0023181028);(130.0656743,10.60203631);(131.0496898,0.2038760269);(132.0449388,0.026778449);(132.0813243,1.158649263);(140.0500242,8.762884973);(147.0446045,0.5980959935);(148.0398534,0.0095001364);(149.0602545,0.0988466481);(150.0555035,0.0246162723);(158.0605889,52.07222427);(176.0711536,21.10896206)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(19.01838972,0.0682519645);(43.01838972,0.1969359976);(44.99765427,0.0577912874);(51.0234751,0.0296354685);(52.01872406,0.0103829909);(61.0289544,0.0960681675);(71.01330434,0.0678529488);(79.05477522,0.0522955841);(80.05002419,0.0120283848);(90.03437413,0.0289441161);(103.0547752,0.7961880276);(104.0500242,0.1206947771);(105.0704253,0.1374383937);(106.0292887,0.0191883103);(106.0656743,0.0916068061);(108.0449388,0.0078309057);(116.0500242,14.57725081);(124.0398534,0.0183406158);(129.0340398,0.1414967864);(130.0292887,0.0659410098);(130.0656743,39.18909884);(131.0496898,1.563143827);(132.0449388,0.2142927997);(132.0813243,3.858023325);(140.0500242,7.633373354);(147.0446045,0.6197817187);(148.0398534,0.1225007616);(149.0602545,1.380709556);(150.0555035,0.2228199549);(158.0605889,21.53919787);(176.0711536,7.060894644)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(43.01838972,7.39357213);(44.99765427,0.6637859456);(51.0234751,1.755832587);(53.03912516,0.3569287072);(61.0289544,0.7753135148);(66.03437413,0.1826939823);(71.01330434,0.3824331593);(79.05477522,1.174479605);(80.05002419,0.3387319153);(81.07042529,0.2629707492);(90.03437413,0.8044797329);(103.0547752,14.71877355);(104.0500242,1.860812685);(105.0704253,0.9842016286);(106.0292887,0.5495927186);(106.0656743,0.6296333596);(108.0449388,0.2903885834);(116.0500242,17.56905278);(129.0340398,0.9076552181);(130.0292887,0.289853894);(130.0656743,24.00227756);(131.0496898,3.451634524);(132.0449388,1.30137811);(132.0813243,3.784442875);(140.0500242,5.920023105);(147.0446045,1.447267905);(148.0398534,0.2239396642);(149.0602545,0.5923791679);(150.0555035,0.3047032302);(158.0605889,6.583805899);(176.0711536,0.4969615164)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(15.0234751,0.0007204312);(17.00273965,0.1786871261);(41.00273965,0.1992928187);(44.99765427,0.1831353832);(50.003074,0.0007786274);(59.01330434,0.5654206106);(78.03437413,0.0182449016);(80.05002419,0.0017732614);(96.0085533,0.0024976902);(101.0391252,0.0027080917);(102.0343741,0.0058019953);(103.0547752,0.0026191661);(104.0136387,0.0060497559);(104.0500242,0.1011195165);(106.0292887,0.0071761562);(114.0343741,0.1589666651);(122.0242034,0.0534854279);(124.0398534,0.0076030212);(127.0183897,0.000161182);(128.0136387,0.0005184229);(128.0500242,1.014319062);(129.0340398,0.0079664955);(130.0292887,0.0097401092);(130.0656743,30.80592928);(138.0343741,0.1466998936);(145.0289544,0.0153517436);(146.0242034,0.0109656868);(147.0446045,0.0277261799);(148.0398534,0.1322738309);(156.0449388,13.75451489);(174.0555035,52.57775257)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(15.0234751,0.0400993255);(17.00273965,0.3270019691);(41.00273965,0.9061052982);(44.99765427,1.192784984);(50.003074,0.0063163442);(59.01330434,2.154365109);(78.03437413,0.0190175316);(80.05002419,0.0124506301);(96.0085533,0.0996405393);(101.0391252,0.1271063854);(102.0343741,0.0778547324);(103.0547752,0.0994184629);(104.0136387,0.017983686);(104.0500242,0.4076679044);(106.0292887,0.015619591);(114.0343741,2.269397725);(122.0242034,0.0558795076);(124.0398534,0.0237201);(127.0183897,0.0173279084);(128.0136387,0.013436993);(128.0500242,2.219408193);(129.0340398,0.1803215713);(130.0292887,0.12073603);(130.0656743,32.7703386);(138.0343741,1.526439729);(145.0289544,0.2368371429);(146.0242034,0.1452093927);(147.0446045,0.317341514);(148.0398534,0.3164858718);(156.0449388,24.92836508);(174.0555035,29.35532215)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(17.00273965,0.2053896412);(41.00273965,10.85118855);(44.99765427,3.631959718);(50.003074,0.2543395302);(59.01330434,10.17357483);(64.01872406,0.2059034955);(78.03437413,0.537409344);(80.05002419,0.4221543931);(88.01872406,0.162447899);(96.0085533,0.4042878235);(101.0391252,1.047095152);(102.0343741,0.6797677729);(103.0547752,0.640596208);(104.0136387,0.6853411922);(104.0500242,2.393768269);(106.0292887,0.5209405465);(114.0343741,13.21476188);(122.0242034,0.4176789967);(127.0183897,0.281176164);(128.0136387,0.3852961328);(128.0500242,5.884453836);(129.0340398,1.070962484);(130.0292887,1.95609851);(130.0656743,16.72164728);(138.0343741,1.858834767);(145.0289544,0.26091715);(146.0242034,1.108092747);(147.0446045,0.2691211161);(148.0398534,1.520840145);(156.0449388,18.68746479);(174.0555035,3.546489632)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(15.0234751,0.0007204312);(17.00273965,0.1786871261);(41.00273965,0.1992928187);(44.99765427,0.1831353832);(50.003074,0.0007786274);(59.01330434,0.5654206106);(78.03437413,0.0182449016);(80.05002419,0.0017732614);(96.0085533,0.0024976902);(101.0391252,0.0027080917);(102.0343741,0.0058019953);(103.0547752,0.0026191661);(104.0136387,0.0060497559);(104.0500242,0.1011195165);(106.0292887,0.0071761562);(114.0343741,0.1589666651);(122.0242034,0.0534854279);(124.0398534,0.0076030212);(127.0183897,0.000161182);(128.0136387,0.0005184229);(128.0500242,1.014319062);(129.0340398,0.0079664955);(130.0292887,0.0097401092);(130.0656743,30.80592928);(138.0343741,0.1466998936);(145.0289544,0.0153517436);(146.0242034,0.0109656868);(147.0446045,0.0277261799);(148.0398534,0.1322738309);(156.0449388,13.75451489);(174.0555035,52.57775257)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(15.0234751,0.0400993255);(17.00273965,0.3270019691);(41.00273965,0.9061052982);(44.99765427,1.192784984);(50.003074,0.0063163442);(59.01330434,2.154365109);(78.03437413,0.0190175316);(80.05002419,0.0124506301);(96.0085533,0.0996405393);(101.0391252,0.1271063854);(102.0343741,0.0778547324);(103.0547752,0.0994184629);(104.0136387,0.017983686);(104.0500242,0.4076679044);(106.0292887,0.015619591);(114.0343741,2.269397725);(122.0242034,0.0558795076);(124.0398534,0.0237201);(127.0183897,0.0173279084);(128.0136387,0.013436993);(128.0500242,2.219408193);(129.0340398,0.1803215713);(130.0292887,0.12073603);(130.0656743,32.7703386);(138.0343741,1.526439729);(145.0289544,0.2368371429);(146.0242034,0.1452093927);(147.0446045,0.317341514);(148.0398534,0.3164858718);(156.0449388,24.92836508);(174.0555035,29.35532215)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(17.00273965,0.2053896412);(41.00273965,10.85118855);(44.99765427,3.631959718);(50.003074,0.2543395302);(59.01330434,10.17357483);(64.01872406,0.2059034955);(78.03437413,0.537409344);(80.05002419,0.4221543931);(88.01872406,0.162447899);(96.0085533,0.4042878235);(101.0391252,1.047095152);(102.0343741,0.6797677729);(103.0547752,0.640596208);(104.0136387,0.6853411922);(104.0500242,2.393768269);(106.0292887,0.5209405465);(114.0343741,13.21476188);(122.0242034,0.4176789967);(127.0183897,0.281176164);(128.0136387,0.3852961328);(128.0500242,5.884453836);(129.0340398,1.070962484);(130.0292887,1.95609851);(130.0656743,16.72164728);(138.0343741,1.858834767);(145.0289544,0.26091715);(146.0242034,1.108092747);(147.0446045,0.2691211161);(148.0398534,1.520840145);(156.0449388,18.68746479);(174.0555035,3.546489632)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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