precursor

Showing entry for Spermine

Identification

PhytoHub ID
PHUB000785
Name
Spermine
Systematic Name
Not Available
Synonyms
  • Gerontine
  • Musculamine
  • Neuridine
CAS Number
Not Available
Average Mass
202.346
Monoisotopic Mass
202.215746853
Chemical Formula
C10H26N4
IUPAC Name
(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})amine
InChI Key
PFNFFQXMRSDOHW-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
SMILES
NCCCNCCCCNCCCN
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.19e+00 g/l
LogS (ALOGPS)
-1.97
LogP (ALOGPS)
-0.66
Hydrogen Acceptors
4
Hydrogen Donors
4
Rotatable Bond Count
11
Polar Surface Area
76.1
Refractivity
62.558200000000014
Polarizability
26.694691643339382
Formal Charge
0
Physiological Charge
4
pKa (strongest basic)
10.799251803165692
pKa (strongest acidic)
Not Available
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

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

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Organonitrogen compounds
Super-class
Organic nitrogen compounds
Sub-class
Amines
Direct Parent Name
Dialkylamines
Alternative Parent Names
["Hydrocarbon derivatives", "Monoalkylamines", "Organopnictogen compounds"]
External Descriptor Annotations
["polyazaalkane", "tetraamine"]
Substituent Names
["Aliphatic acyclic compound", "Hydrocarbon derivative", "Organopnictogen compound", "Primary aliphatic amine", "Primary amine", "Secondary aliphatic amine"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
GC-MSGC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)PositiveNot AvailableView Spectrum(82.0,0.02002002);(83.0,0.013013013);(84.0,0.2192192192);(85.0,0.028028028);(86.0,0.5495495495);(87.0,0.0580580581);(88.0,0.039039039);(89.0,0.004004004);(90.0,0.001001001);(93.0,0.001001001);(94.0,0.006006006);(95.0,0.002002002);(96.0,0.017017017);(97.0,0.005005005);(98.0,0.034034034);(99.0,0.015015015);(100.0,0.2622622623);(101.0,0.0560560561);(102.0,0.1211211211);(103.0,0.016016016);(104.0,0.005005005);(106.0,0.001001001);(108.0,0.003003003);(109.0,0.004004004);(110.0,0.017017017);(111.0,0.007007007);(112.0,0.035035035);(113.0,0.016016016);(114.0,0.0780780781);(115.0,0.0680680681);(116.0,1.0);(117.0,0.1351351351);(118.0,0.043043043);(119.0,0.004004004);(120.0,0.001001001);(122.0,0.001001001);(123.0,0.001001001);(124.0,0.002002002);(125.0,0.002002002);(126.0,0.012012012);(127.0,0.006006006);(128.0,0.0690690691);(129.0,0.1281281281);(130.0,0.1741741742);(131.0,0.037037037);(132.0,0.015015015);(133.0,0.002002002);(134.0,0.001001001);(136.0,0.001001001);(138.0,0.001001001);(139.0,0.001001001);(140.0,0.024024024);(141.0,0.011011011);(142.0,0.2212212212);(143.0,0.041041041);(144.0,0.7127127127);(145.0,0.1001001001);(146.0,0.1021021021);(147.0,0.014014014);(148.0,0.006006006);(150.0,0.001001001);(152.0,0.002002002);(153.0,0.001001001);(154.0,0.029029029);(155.0,0.009009009);(156.0,0.2342342342);(157.0,0.046046046);(158.0,0.028028028);(159.0,0.005005005);(160.0,0.2582582583);(161.0,0.046046046);(162.0,0.021021021);(163.0,0.002002002);(168.0,0.013013013);(169.0,0.005005005);(170.0,0.0750750751);(171.0,0.016016016);(172.0,0.1701701702);(173.0,0.034034034);(174.0,0.4504504505);(175.0,0.0850850851);(176.0,0.037037037);(177.0,0.004004004);(178.0,0.001001001);(180.0,0.001001001);(182.0,0.011011011);(183.0,0.012012012);(184.0,0.011011011);(185.0,0.006006006);(186.0,0.042042042);(187.0,0.011011011);(188.0,0.014014014);(189.0,0.003003003);(190.0,0.001001001);(197.0,0.001001001);(198.0,0.001001001);(199.0,0.002002002);(200.0,0.005005005);(201.0,0.0780780781);(202.0,0.021021021);(203.0,0.008008008);(204.0,0.001001001);(211.0,0.001001001);(212.0,0.001001001);(213.0,0.001001001);(214.0,0.001001001);(215.0,0.004004004);(216.0,0.001001001);(227.0,0.001001001);(228.0,0.001001001);(229.0,0.003003003);(230.0,0.001001001);(231.0,0.001001001);(237.0,0.001001001);(241.0,0.001001001);(242.0,0.001001001);(243.0,0.003003003);(244.0,0.002002002);(245.0,0.002002002);(255.0,0.002002002);(256.0,0.001001001);(257.0,0.004004004);(258.0,0.001001001);(259.0,0.007007007);(260.0,0.001001001);(269.0,0.001001001);(270.0,0.001001001);(271.0,0.003003003);(273.0,0.002002002);(299.0,0.01001001);(300.0,0.003003003);(301.0,0.001001001);(303.0,0.007007007);(304.0,0.002002002);(328.0,0.001001001);(329.0,0.026026026);(330.0,0.008008008);(331.0,0.004004004);(332.0,0.001001001);(343.0,0.001001001);(345.0,0.006006006);(346.0,0.002002002)
GC-MSGC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)PositiveNot AvailableView Spectrum(82.0,0.0540540541);(83.0,0.033033033);(84.0,1.0);(85.0,0.0870870871);(86.0,0.6256256256);(87.0,0.0650650651);(88.0,0.0580580581);(89.0,0.005005005);(90.0,0.003003003);(94.0,0.011011011);(95.0,0.002002002);(96.0,0.046046046);(97.0,0.015015015);(98.0,0.1951951952);(99.0,0.034034034);(100.0,0.3333333333);(101.0,0.0600600601);(102.0,0.1491491491);(103.0,0.019019019);(104.0,0.007007007);(105.0,0.001001001);(106.0,0.001001001);(107.0,0.001001001);(108.0,0.005005005);(109.0,0.007007007);(110.0,0.049049049);(111.0,0.036036036);(112.0,0.1251251251);(113.0,0.03003003);(114.0,0.0820820821);(115.0,0.1291291291);(116.0,0.7927927928);(117.0,0.1131131131);(118.0,0.04004004);(119.0,0.004004004);(120.0,0.001001001);(121.0,0.001001001);(122.0,0.001001001);(124.0,0.003003003);(125.0,0.005005005);(126.0,0.013013013);(127.0,0.007007007);(128.0,0.0990990991);(129.0,0.1141141141);(130.0,0.1631631632);(131.0,0.038038038);(132.0,0.022022022);(133.0,0.003003003);(134.0,0.001001001);(138.0,0.002002002);(139.0,0.002002002);(140.0,0.017017017);(141.0,0.01001001);(142.0,0.2812812813);(143.0,0.0760760761);(144.0,0.7777777778);(145.0,0.1051051051);(146.0,0.1231231231);(147.0,0.021021021);(148.0,0.008008008);(150.0,0.001001001);(152.0,0.001001001);(153.0,0.001001001);(154.0,0.014014014);(155.0,0.008008008);(156.0,0.0820820821);(157.0,0.0710710711);(158.0,0.038038038);(159.0,0.008008008);(160.0,0.1911911912);(161.0,0.033033033);(162.0,0.021021021);(163.0,0.003003003);(164.0,0.001001001);(168.0,0.011011011);(169.0,0.005005005);(170.0,0.0620620621);(171.0,0.031031031);(172.0,0.2252252252);(173.0,0.048048048);(174.0,0.4084084084);(175.0,0.0730730731);(176.0,0.031031031);(177.0,0.004004004);(183.0,0.004004004);(184.0,0.005005005);(185.0,0.011011011);(186.0,0.0520520521);(187.0,0.02002002);(188.0,0.032032032);(189.0,0.007007007);(190.0,0.003003003);(197.0,0.003003003);(198.0,0.001001001);(199.0,0.003003003);(200.0,0.005005005);(201.0,0.0750750751);(202.0,0.02002002);(203.0,0.008008008);(204.0,0.001001001);(211.0,0.004004004);(212.0,0.001001001);(213.0,0.002002002);(214.0,0.001001001);(215.0,0.009009009);(216.0,0.002002002);(217.0,0.001001001);(227.0,0.005005005);(228.0,0.001001001);(229.0,0.005005005);(230.0,0.001001001);(231.0,0.004004004);(241.0,0.001001001);(244.0,0.011011011);(245.0,0.002002002);(255.0,0.003003003);(256.0,0.001001001);(257.0,0.031031031);(258.0,0.007007007);(259.0,0.004004004);(260.0,0.001001001);(271.0,0.012012012);(272.0,0.002002002);(273.0,0.007007007);(274.0,0.001001001);(301.0,0.001001001);(302.0,0.001001001);(303.0,0.001001001);(329.0,0.005005005);(330.0,0.001001001);(345.0,0.001001001);(372.0,0.002002002);(373.0,0.001001001);(388.0,0.001001001)
GC-MSGC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)PositiveNot AvailableView Spectrum(85.0,0.023023023);(86.0,0.5125125125);(87.0,0.0560560561);(88.0,0.034034034);(89.0,0.004004004);(90.0,0.001001001);(92.0,0.001001001);(93.0,0.001001001);(94.0,0.005005005);(95.0,0.001001001);(96.0,0.013013013);(97.0,0.005005005);(98.0,0.025025025);(99.0,0.014014014);(100.0,0.2412412412);(101.0,0.049049049);(102.0,0.1131131131);(103.0,0.015015015);(104.0,0.006006006);(108.0,0.002002002);(109.0,0.004004004);(110.0,0.017017017);(111.0,0.006006006);(112.0,0.031031031);(113.0,0.013013013);(114.0,0.0680680681);(115.0,0.0610610611);(116.0,1.0);(117.0,0.1291291291);(118.0,0.044044044);(119.0,0.004004004);(120.0,0.001001001);(122.0,0.001001001);(123.0,0.001001001);(124.0,0.003003003);(125.0,0.002002002);(126.0,0.014014014);(127.0,0.007007007);(128.0,0.0690690691);(129.0,0.1361361361);(130.0,0.1731731732);(131.0,0.037037037);(132.0,0.015015015);(133.0,0.003003003);(134.0,0.001001001);(135.0,0.001001001);(136.0,0.001001001);(138.0,0.001001001);(139.0,0.002002002);(140.0,0.027027027);(141.0,0.012012012);(142.0,0.2292292292);(143.0,0.043043043);(144.0,0.8638638639);(145.0,0.1181181181);(146.0,0.0950950951);(147.0,0.014014014);(148.0,0.006006006);(149.0,0.001001001);(152.0,0.003003003);(153.0,0.001001001);(154.0,0.032032032);(155.0,0.012012012);(156.0,0.2602602603);(157.0,0.0540540541);(158.0,0.033033033);(159.0,0.007007007);(160.0,0.2812812813);(161.0,0.0510510511);(162.0,0.023023023);(163.0,0.003003003);(164.0,0.001001001);(166.0,0.001001001);(167.0,0.001001001);(168.0,0.014014014);(169.0,0.006006006);(170.0,0.0800800801);(171.0,0.017017017);(172.0,0.1601601602);(173.0,0.045045045);(174.0,0.4824824825);(175.0,0.0910910911);(176.0,0.041041041);(177.0,0.005005005);(180.0,0.001001001);(182.0,0.01001001);(183.0,0.013013013);(184.0,0.012012012);(185.0,0.007007007);(186.0,0.04004004);(187.0,0.012012012);(188.0,0.013013013);(189.0,0.003003003);(190.0,0.001001001);(197.0,0.001001001);(198.0,0.002002002);(199.0,0.002002002);(200.0,0.006006006);(201.0,0.0850850851);(202.0,0.021021021);(203.0,0.009009009);(204.0,0.002002002);(211.0,0.001001001);(212.0,0.001001001);(213.0,0.001001001);(214.0,0.001001001);(215.0,0.004004004);(216.0,0.001001001);(224.0,0.001001001);(227.0,0.001001001);(228.0,0.001001001);(229.0,0.003003003);(230.0,0.001001001);(237.0,0.002002002);(239.0,0.001001001);(241.0,0.001001001);(242.0,0.002002002);(243.0,0.004004004);(244.0,0.002002002);(245.0,0.002002002);(255.0,0.002002002);(256.0,0.001001001);(257.0,0.002002002);(258.0,0.001001001);(259.0,0.009009009);(260.0,0.002002002);(261.0,0.001001001);(269.0,0.002002002);(271.0,0.003003003);(272.0,0.001001001);(273.0,0.002002002);(274.0,0.001001001);(299.0,0.013013013);(300.0,0.004004004);(301.0,0.002002002);(303.0,0.011011011);(304.0,0.004004004);(305.0,0.002002002);(329.0,0.033033033);(330.0,0.014014014);(331.0,0.007007007);(332.0,0.002002002);(343.0,0.001001001);(344.0,0.001001001);(345.0,0.006006006);(346.0,0.003003003);(347.0,0.001001001)
GC-MSGC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)PositiveNot AvailableView Spectrum(60.0,0.021021021);(61.0,0.006006006);(62.0,0.001001001);(65.0,0.001001001);(67.0,0.005005005);(68.0,0.003003003);(69.0,0.004004004);(70.0,0.0710710711);(71.0,0.015015015);(72.0,0.032032032);(73.0,1.0);(74.0,0.0980980981);(75.0,0.018018018);(76.0,0.002002002);(81.0,0.002002002);(82.0,0.023023023);(83.0,0.016016016);(84.0,0.4674674675);(85.0,0.045045045);(86.0,0.3493493493);(87.0,0.038038038);(88.0,0.03003003);(89.0,0.002002002);(90.0,0.002002002);(92.0,0.002002002);(94.0,0.003003003);(95.0,0.002002002);(96.0,0.017017017);(97.0,0.007007007);(98.0,0.0940940941);(99.0,0.017017017);(100.0,0.1801801802);(101.0,0.03003003);(102.0,0.0760760761);(103.0,0.011011011);(104.0,0.004004004);(105.0,0.001001001);(107.0,0.002002002);(108.0,0.003003003);(109.0,0.003003003);(110.0,0.026026026);(111.0,0.017017017);(112.0,0.0580580581);(113.0,0.014014014);(114.0,0.04004004);(115.0,0.0650650651);(116.0,0.3753753754);(117.0,0.0530530531);(118.0,0.021021021);(119.0,0.002002002);(120.0,0.002002002);(122.0,0.001001001);(123.0,0.001001001);(124.0,0.003003003);(125.0,0.004004004);(126.0,0.007007007);(127.0,0.004004004);(128.0,0.0520520521);(129.0,0.0570570571);(130.0,0.0840840841);(131.0,0.021021021);(132.0,0.012012012);(134.0,0.001001001);(135.0,0.001001001);(136.0,0.001001001);(138.0,0.001001001);(139.0,0.003003003);(140.0,0.01001001);(141.0,0.006006006);(142.0,0.1401401401);(143.0,0.042042042);(144.0,0.4244244244);(145.0,0.0610610611);(146.0,0.0540540541);(147.0,0.003003003);(148.0,0.003003003);(151.0,0.002002002);(152.0,0.002002002);(154.0,0.009009009);(155.0,0.006006006);(156.0,0.042042042);(157.0,0.044044044);(158.0,0.022022022);(159.0,0.005005005);(160.0,0.0990990991);(161.0,0.018018018);(162.0,0.011011011);(163.0,0.002002002);(164.0,0.002002002);(165.0,0.001001001);(167.0,0.001001001);(168.0,0.006006006);(169.0,0.003003003);(170.0,0.031031031);(171.0,0.019019019);(172.0,0.1151151151);(173.0,0.023023023);(174.0,0.2302302302);(175.0,0.044044044);(176.0,0.022022022);(177.0,0.004004004);(180.0,0.001001001);(181.0,0.001001001);(182.0,0.001001001);(183.0,0.004004004);(184.0,0.005005005);(185.0,0.007007007);(186.0,0.029029029);(187.0,0.013013013);(188.0,0.02002002);(189.0,0.005005005);(190.0,0.003003003);(192.0,0.001001001);(195.0,0.002002002);(197.0,0.003003003);(198.0,0.001001001);(199.0,0.003003003);(200.0,0.004004004);(201.0,0.042042042);(202.0,0.013013013);(203.0,0.005005005);(204.0,0.001001001);(211.0,0.003003003);(212.0,0.001001001);(213.0,0.003003003);(214.0,0.001001001);(215.0,0.007007007);(216.0,0.002002002);(217.0,0.001001001);(218.0,0.001001001);(219.0,0.001001001);(220.0,0.001001001);(222.0,0.001001001);(225.0,0.001001001);(227.0,0.004004004);(228.0,0.001001001);(229.0,0.003003003);(230.0,0.001001001);(231.0,0.003003003);(232.0,0.001001001);(233.0,0.001001001);(236.0,0.001001001);(238.0,0.001001001);(240.0,0.001001001);(241.0,0.002002002);(242.0,0.001001001);(243.0,0.002002002);(244.0,0.007007007);(245.0,0.003003003);(255.0,0.002002002);(256.0,0.001001001);(257.0,0.017017017);(258.0,0.004004004);(259.0,0.002002002);(270.0,0.001001001);(271.0,0.007007007);(272.0,0.002002002);(273.0,0.003003003);(274.0,0.001001001);(275.0,0.001001001);(280.0,0.001001001);(282.0,0.001001001);(284.0,0.001001001);(287.0,0.001001001);(290.0,0.001001001);(292.0,0.001001001);(293.0,0.001001001);(301.0,0.001001001);(302.0,0.001001001);(304.0,0.001001001);(307.0,0.001001001);(313.0,0.001001001);(328.0,0.001001001);(329.0,0.003003003);(330.0,0.002002002);(331.0,0.001001001);(333.0,0.001001001);(334.0,0.001001001);(336.0,0.001001001);(339.0,0.001001001);(345.0,0.001001001);(352.0,0.001001001);(355.0,0.001001001);(362.0,0.001001001);(372.0,0.002002002);(373.0,0.001001001);(378.0,0.001001001);(382.0,0.001001001);(383.0,0.001001001);(386.0,0.001001001);(387.0,0.001001001);(388.0,0.001001001);(389.0,0.001001001);(390.0,0.001001001);(392.0,0.001001001);(393.0,0.001001001);(394.0,0.001001001);(397.0,0.001001001);(398.0,0.001001001);(399.0,0.001001001);(400.0,0.001001001);(404.0,0.001001001);(435.0,0.001001001);(453.0,0.001001001);(463.0,0.001001001);(465.0,0.001001001);(468.0,0.001001001);(472.0,0.001001001);(487.0,0.001001001);(540.0,0.001001001);(543.0,0.001001001);(546.0,0.001001001);(547.0,0.002002002);(548.0,0.001001001);(549.0,0.001001001);(574.0,0.001001001);(575.0,0.001001001);(605.0,0.001001001);(636.0,0.001001001);(639.0,0.001001001);(656.0,0.001001001);(657.0,0.001001001);(662.0,0.001001001);(664.0,0.001001001);(671.0,0.001001001);(680.0,0.001001001);(681.0,0.001001001);(687.0,0.001001001);(688.0,0.001001001);(705.0,0.001001001);(724.0,0.001001001);(728.0,0.001001001);(729.0,0.001001001);(739.0,0.001001001)
GC-MSGC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)PositiveNot AvailableView Spectrum(60.0,0.015015015);(61.0,0.006006006);(66.0,0.001001001);(67.0,0.002002002);(68.0,0.001001001);(69.0,0.001001001);(70.0,0.016016016);(71.0,0.008008008);(72.0,0.024024024);(73.0,1.0);(74.0,0.0920920921);(75.0,0.029029029);(76.0,0.002002002);(77.0,0.008008008);(78.0,0.001001001);(79.0,0.002002002);(80.0,0.001001001);(81.0,0.001001001);(82.0,0.009009009);(83.0,0.006006006);(84.0,0.0880880881);(85.0,0.013013013);(86.0,0.3253253253);(87.0,0.034034034);(88.0,0.021021021);(89.0,0.002002002);(90.0,0.001001001);(94.0,0.002002002);(95.0,0.001001001);(96.0,0.006006006);(97.0,0.002002002);(98.0,0.012012012);(99.0,0.007007007);(100.0,0.1441441441);(101.0,0.03003003);(102.0,0.0670670671);(103.0,0.009009009);(104.0,0.002002002);(108.0,0.001001001);(109.0,0.001001001);(110.0,0.01001001);(111.0,0.002002002);(112.0,0.016016016);(113.0,0.008008008);(114.0,0.04004004);(115.0,0.034034034);(116.0,0.5375375375);(117.0,0.0730730731);(118.0,0.023023023);(119.0,0.002002002);(122.0,0.001001001);(124.0,0.001001001);(125.0,0.001001001);(126.0,0.007007007);(127.0,0.003003003);(128.0,0.04004004);(129.0,0.0740740741);(130.0,0.0990990991);(131.0,0.023023023);(132.0,0.009009009);(133.0,0.001001001);(138.0,0.001001001);(139.0,0.001001001);(140.0,0.016016016);(141.0,0.007007007);(142.0,0.1201201201);(143.0,0.022022022);(144.0,0.4644644645);(145.0,0.0630630631);(146.0,0.0500500501);(147.0,0.007007007);(148.0,0.003003003);(152.0,0.002002002);(153.0,0.001001001);(154.0,0.018018018);(155.0,0.006006006);(156.0,0.1381381381);(157.0,0.027027027);(158.0,0.017017017);(159.0,0.003003003);(160.0,0.1551551552);(161.0,0.028028028);(162.0,0.012012012);(163.0,0.001001001);(168.0,0.008008008);(169.0,0.003003003);(170.0,0.042042042);(171.0,0.008008008);(172.0,0.0850850851);(173.0,0.017017017);(174.0,0.2642642643);(175.0,0.049049049);(176.0,0.023023023);(177.0,0.003003003);(180.0,0.001001001);(182.0,0.005005005);(183.0,0.007007007);(184.0,0.006006006);(185.0,0.003003003);(186.0,0.021021021);(187.0,0.005005005);(188.0,0.006006006);(189.0,0.001001001);(199.0,0.001001001);(200.0,0.002002002);(201.0,0.041041041);(202.0,0.011011011);(203.0,0.004004004);(204.0,0.001001001);(213.0,0.001001001);(215.0,0.002002002);(216.0,0.001001001);(229.0,0.001001001);(242.0,0.001001001);(243.0,0.002002002);(255.0,0.001001001);(259.0,0.003003003);(269.0,0.001001001);(271.0,0.001001001);(273.0,0.001001001);(299.0,0.006006006);(300.0,0.001001001);(301.0,0.001001001);(303.0,0.004004004);(304.0,0.001001001);(329.0,0.015015015);(330.0,0.005005005);(331.0,0.002002002);(343.0,0.001001001);(345.0,0.002002002);(346.0,0.001001001);(619.0,0.001001001)
GC-MSGC-MSNot AvailableNot AvailableView Spectrum(70.0,0.38);(71.0,0.115);(72.0,0.226);(79.0,0.001);(81.0,0.003);(82.0,0.106);(83.0,0.088);(84.0,1.0);(85.0,0.132);(86.0,0.775);(87.0,0.061);(88.0,0.08);(89.0,0.005);(90.0,0.003);(94.0,0.008);(96.0,0.175);(97.0,0.087);(98.0,0.316);(99.0,0.112);(100.0,0.396);(101.0,0.048);(102.0,0.128);(103.0,0.007);(104.0,0.001);(108.0,0.004);(109.0,0.007);(110.0,0.037);(111.0,0.169);(112.0,0.307);(113.0,0.081);(114.0,0.069);(115.0,0.028);(116.0,0.384);(117.0,0.055);(118.0,0.012);(125.0,0.016);(126.0,0.007);(127.0,0.01);(128.0,0.059);(129.0,0.051);(130.0,0.15);(131.0,0.026);(132.0,0.015);(137.0,0.001);(139.0,0.005);(140.0,0.003);(141.0,0.005);(142.0,0.123);(143.0,0.042);(144.0,0.015);(145.0,0.005);(146.0,0.099);(153.0,0.001);(155.0,0.023);(156.0,0.011);(157.0,0.011);(158.0,0.007);(159.0,0.002);(160.0,0.138);(161.0,0.013);(162.0,0.021);(163.0,0.005);(166.0,0.002);(168.0,0.002);(170.0,0.004);(171.0,0.01);(172.0,0.284);(173.0,0.056);(174.0,0.442);(175.0,0.077);(176.0,0.028);(185.0,0.011);(186.0,0.076);(187.0,0.027);(188.0,0.069);(189.0,0.012);(190.0,0.003);(198.0,0.001);(199.0,0.005);(200.0,0.003);(201.0,0.062);(202.0,0.021);(203.0,0.01);(204.0,0.001);(205.0,0.001);(206.0,0.003);(212.0,0.003);(213.0,0.009);(215.0,0.015);(216.0,0.004);(229.0,0.006);(233.0,0.005);(236.0,0.002);(242.0,0.003);(243.0,0.002);(244.0,0.001);(250.0,0.001);(253.0,0.002);(257.0,0.017);(258.0,0.004);(259.0,0.002);(268.0,0.001);(271.0,0.022);(272.0,0.004);(273.0,0.007);(276.0,0.002);(278.0,0.001);(284.0,0.001);(299.0,0.004);(300.0,0.005);(306.0,0.003);(308.0,0.003);(310.0,0.002);(311.0,0.001);(314.0,0.002);(315.0,0.002);(316.0,0.013);(317.0,0.006);(322.0,0.003);(337.0,0.003);(340.0,0.001);(341.0,0.001);(345.0,0.001);(354.0,0.003);(384.0,0.001);(386.0,0.001);(392.0,0.002);(393.0,0.001);(405.0,0.002);(427.0,0.004);(435.0,0.002);(443.0,0.003);(451.0,0.004);(466.0,0.002);(476.0,0.003);(492.0,0.001);(497.0,0.002);(508.0,0.002);(554.0,0.002);(555.0,0.002);(590.0,0.002)
GC-MSGC-MSNot AvailableNot AvailableView Spectrum(70.0,0.101);(71.0,0.023);(72.0,0.058);(76.0,0.004);(80.0,0.004);(81.0,0.007);(82.0,0.045);(83.0,0.028);(84.0,1.0);(85.0,0.082);(86.0,0.685);(87.0,0.066);(88.0,0.054);(89.0,0.006);(90.0,0.003);(94.0,0.009);(95.0,0.005);(96.0,0.043);(97.0,0.013);(98.0,0.19);(99.0,0.03);(100.0,0.338);(101.0,0.052);(102.0,0.142);(103.0,0.017);(104.0,0.006);(108.0,0.005);(109.0,0.007);(110.0,0.046);(111.0,0.035);(112.0,0.104);(113.0,0.026);(114.0,0.08);(115.0,0.135);(116.0,0.818);(117.0,0.11);(118.0,0.039);(119.0,0.004);(124.0,0.003);(125.0,0.005);(126.0,0.011);(127.0,0.006);(128.0,0.094);(129.0,0.115);(130.0,0.147);(131.0,0.035);(132.0,0.02);(138.0,0.003);(140.0,0.017);(141.0,0.011);(142.0,0.305);(143.0,0.082);(144.0,0.892);(145.0,0.121);(146.0,0.102);(154.0,0.014);(155.0,0.01);(156.0,0.083);(157.0,0.087);(158.0,0.044);(159.0,0.01);(160.0,0.227);(161.0,0.038);(162.0,0.025);(163.0,0.004);(168.0,0.014);(169.0,0.007);(170.0,0.073);(171.0,0.038);(172.0,0.274);(173.0,0.055);(174.0,0.509);(175.0,0.088);(176.0,0.039);(177.0,0.005);(183.0,0.006);(184.0,0.007);(185.0,0.013);(186.0,0.069);(187.0,0.027);(188.0,0.043);(189.0,0.01);(190.0,0.005);(197.0,0.003);(199.0,0.006);(200.0,0.008);(201.0,0.098);(202.0,0.025);(203.0,0.012);(211.0,0.005);(213.0,0.005);(215.0,0.014);(216.0,0.003);(227.0,0.009);(229.0,0.01);(231.0,0.007);(241.0,0.004);(244.0,0.018);(245.0,0.004);(255.0,0.006);(257.0,0.045);(258.0,0.012);(259.0,0.009);(271.0,0.024);(272.0,0.007);(273.0,0.012);(274.0,0.003);(301.0,0.003);(329.0,0.013);(330.0,0.004);(345.0,0.003);(372.0,0.012);(373.0,0.004);(548.0,0.009)
GC-MSGC-MSNot AvailableNot AvailableView Spectrum(70.0,0.02);(71.0,0.011);(72.0,0.036);(76.0,0.002);(77.0,0.004);(80.0,0.002);(81.0,0.003);(82.0,0.013);(83.0,0.012);(84.0,0.159);(85.0,0.023);(86.0,0.535);(87.0,0.062);(88.0,0.034);(89.0,0.003);(90.0,0.001);(94.0,0.003);(96.0,0.013);(97.0,0.005);(98.0,0.022);(99.0,0.012);(100.0,0.233);(101.0,0.045);(102.0,0.104);(103.0,0.013);(104.0,0.004);(110.0,0.013);(111.0,0.005);(112.0,0.025);(113.0,0.011);(114.0,0.064);(115.0,0.056);(116.0,1.0);(117.0,0.125);(118.0,0.041);(119.0,0.003);(122.0,0.001);(124.0,0.002);(125.0,0.002);(126.0,0.011);(127.0,0.005);(128.0,0.064);(129.0,0.134);(130.0,0.15);(131.0,0.032);(132.0,0.013);(133.0,0.002);(138.0,0.001);(139.0,0.002);(140.0,0.023);(141.0,0.011);(142.0,0.21);(143.0,0.043);(144.0,0.827);(145.0,0.109);(146.0,0.071);(152.0,0.002);(153.0,0.002);(154.0,0.031);(155.0,0.011);(156.0,0.256);(157.0,0.049);(158.0,0.03);(159.0,0.006);(160.0,0.3);(161.0,0.051);(162.0,0.023);(163.0,0.003);(166.0,0.001);(168.0,0.013);(169.0,0.006);(170.0,0.081);(171.0,0.016);(172.0,0.172);(173.0,0.036);(174.0,0.517);(175.0,0.094);(176.0,0.041);(177.0,0.005);(180.0,0.001);(182.0,0.011);(183.0,0.014);(184.0,0.012);(185.0,0.007);(186.0,0.043);(187.0,0.011);(188.0,0.013);(189.0,0.003);(190.0,0.001);(197.0,0.001);(198.0,0.002);(199.0,0.003);(200.0,0.005);(201.0,0.084);(202.0,0.022);(203.0,0.008);(204.0,0.002);(211.0,0.001);(213.0,0.002);(215.0,0.004);(216.0,0.001);(229.0,0.003);(237.0,0.003);(241.0,0.002);(242.0,0.002);(243.0,0.004);(244.0,0.002);(245.0,0.002);(255.0,0.002);(257.0,0.003);(259.0,0.008);(260.0,0.002);(269.0,0.002);(270.0,0.001);(271.0,0.003);(273.0,0.002);(299.0,0.014);(300.0,0.004);(301.0,0.002);(303.0,0.011);(304.0,0.003);(305.0,0.001);(329.0,0.042);(330.0,0.014);(331.0,0.007);(332.0,0.002);(343.0,0.003);(345.0,0.007);(346.0,0.002)
GC-MSGC-MSNot AvailableNot AvailableView Spectrum(85.0,0.046);(86.0,0.993);(87.0,0.061);(88.0,0.025);(93.0,0.002);(96.0,0.036);(97.0,0.01);(98.0,0.082);(99.0,0.016);(100.0,0.475);(101.0,0.067);(102.0,0.111);(110.0,0.042);(112.0,0.074);(114.0,0.072);(115.0,0.134);(116.0,1.0);(117.0,0.12);(118.0,0.028);(128.0,0.184);(129.0,0.057);(130.0,0.138);(131.0,0.05);(132.0,0.018);(133.0,0.03);(134.0,0.004);(138.0,0.003);(140.0,0.03);(141.0,0.015);(142.0,0.207);(144.0,0.19);(145.0,0.022);(146.0,0.071);(154.0,0.058);(156.0,0.111);(157.0,0.089);(158.0,0.037);(159.0,0.008);(160.0,0.262);(161.0,0.031);(162.0,0.014);(163.0,0.003);(166.0,0.002);(169.0,0.019);(170.0,0.583);(171.0,0.089);(172.0,0.335);(173.0,0.072);(174.0,0.714);(175.0,0.104);(176.0,0.042);(178.0,0.002);(183.0,0.499);(184.0,0.091);(185.0,0.026);(186.0,0.086);(188.0,0.03);(189.0,0.004);(190.0,0.004);(196.0,0.001);(200.0,0.08);(201.0,0.154);(202.0,0.038);(203.0,0.012);(214.0,0.003);(215.0,0.007);(216.0,0.003);(219.0,0.003);(227.0,0.003);(230.0,0.002);(244.0,0.002);(245.0,0.001);(247.0,0.003);(248.0,0.007);(260.0,0.002);(274.0,0.011);(285.0,0.002);(287.0,0.003);(344.0,0.004);(345.0,0.004);(347.0,0.005);(357.0,0.003);(359.0,0.005);(360.0,0.001);(439.0,0.002);(478.0,0.001);(488.0,0.018);(489.0,0.014);(490.0,0.02);(491.0,0.012);(493.0,0.002)
GC-MSGC-EI-TOFpositiveNot AvailableView Spectrum(82.0,2.002002);(83.0,1.301301);(84.0,21.921922);(85.0,2.802803);(86.0,54.954955);(87.0,5.805806);(88.0,3.903904);(89.0,0.4004);(90.0,0.1001);(93.0,0.1001);(94.0,0.600601);(95.0,0.2002);(96.0,1.701702);(97.0,0.500501);(98.0,3.403403);(99.0,1.501502);(100.0,26.226226);(101.0,5.605606);(102.0,12.112112);(103.0,1.601602);(104.0,0.500501);(106.0,0.1001);(108.0,0.3003);(109.0,0.4004);(110.0,1.701702);(111.0,0.700701);(112.0,3.503504);(113.0,1.601602);(114.0,7.807808);(115.0,6.806807);(116.0,100.0);(117.0,13.513514);(118.0,4.304304);(119.0,0.4004);(120.0,0.1001);(122.0,0.1001);(123.0,0.1001);(124.0,0.2002);(125.0,0.2002);(126.0,1.201201);(127.0,0.600601);(128.0,6.906907);(129.0,12.812813);(130.0,17.417417);(131.0,3.703704);(132.0,1.501502);(133.0,0.2002);(134.0,0.1001);(136.0,0.1001);(138.0,0.1001);(139.0,0.1001);(140.0,2.402402);(141.0,1.101101);(142.0,22.122122);(143.0,4.104104);(144.0,71.271271);(145.0,10.01001);(146.0,10.21021);(147.0,1.401401);(148.0,0.600601);(150.0,0.1001);(152.0,0.2002);(153.0,0.1001);(154.0,2.902903);(155.0,0.900901);(156.0,23.423423);(157.0,4.604605);(158.0,2.802803);(159.0,0.500501);(160.0,25.825826);(161.0,4.604605);(162.0,2.102102);(163.0,0.2002);(168.0,1.301301);(169.0,0.500501);(170.0,7.507508);(171.0,1.601602);(172.0,17.017017);(173.0,3.403403);(174.0,45.045045);(175.0,8.508509);(176.0,3.703704);(177.0,0.4004);(178.0,0.1001);(180.0,0.1001);(182.0,1.101101);(183.0,1.201201);(184.0,1.101101);(185.0,0.600601);(186.0,4.204204);(187.0,1.101101);(188.0,1.401401);(189.0,0.3003);(190.0,0.1001);(197.0,0.1001);(198.0,0.1001);(199.0,0.2002);(200.0,0.500501);(201.0,7.807808);(202.0,2.102102);(203.0,0.800801);(204.0,0.1001);(211.0,0.1001);(212.0,0.1001);(213.0,0.1001);(214.0,0.1001);(215.0,0.4004);(216.0,0.1001);(227.0,0.1001);(228.0,0.1001);(229.0,0.3003);(230.0,0.1001);(231.0,0.1001);(237.0,0.1001);(241.0,0.1001);(242.0,0.1001);(243.0,0.3003);(244.0,0.2002);(245.0,0.2002);(255.0,0.2002);(256.0,0.1001);(257.0,0.4004);(258.0,0.1001);(259.0,0.700701);(260.0,0.1001);(269.0,0.1001);(270.0,0.1001);(271.0,0.3003);(273.0,0.2002);(299.0,1.001001);(300.0,0.3003);(301.0,0.1001);(303.0,0.700701);(304.0,0.2002);(328.0,0.1001);(329.0,2.602603);(330.0,0.800801);(331.0,0.4004);(332.0,0.1001);(343.0,0.1001);(345.0,0.600601);(346.0,0.2002)
GC-MSGC-EI-TOFpositiveNot AvailableView Spectrum(82.0,5.405405);(83.0,3.303303);(84.0,100.0);(85.0,8.708709);(86.0,62.562563);(87.0,6.506507);(88.0,5.805806);(89.0,0.500501);(90.0,0.3003);(94.0,1.101101);(95.0,0.2002);(96.0,4.604605);(97.0,1.501502);(98.0,19.51952);(99.0,3.403403);(100.0,33.333333);(101.0,6.006006);(102.0,14.914915);(103.0,1.901902);(104.0,0.700701);(105.0,0.1001);(106.0,0.1001);(107.0,0.1001);(108.0,0.500501);(109.0,0.700701);(110.0,4.904905);(111.0,3.603604);(112.0,12.512513);(113.0,3.003003);(114.0,8.208208);(115.0,12.912913);(116.0,79.279279);(117.0,11.311311);(118.0,4.004004);(119.0,0.4004);(120.0,0.1001);(121.0,0.1001);(122.0,0.1001);(124.0,0.3003);(125.0,0.500501);(126.0,1.301301);(127.0,0.700701);(128.0,9.90991);(129.0,11.411411);(130.0,16.316316);(131.0,3.803804);(132.0,2.202202);(133.0,0.3003);(134.0,0.1001);(138.0,0.2002);(139.0,0.2002);(140.0,1.701702);(141.0,1.001001);(142.0,28.128128);(143.0,7.607608);(144.0,77.777778);(145.0,10.510511);(146.0,12.312312);(147.0,2.102102);(148.0,0.800801);(150.0,0.1001);(152.0,0.1001);(153.0,0.1001);(154.0,1.401401);(155.0,0.800801);(156.0,8.208208);(157.0,7.107107);(158.0,3.803804);(159.0,0.800801);(160.0,19.119119);(161.0,3.303303);(162.0,2.102102);(163.0,0.3003);(164.0,0.1001);(168.0,1.101101);(169.0,0.500501);(170.0,6.206206);(171.0,3.103103);(172.0,22.522523);(173.0,4.804805);(174.0,40.840841);(175.0,7.307307);(176.0,3.103103);(177.0,0.4004);(183.0,0.4004);(184.0,0.500501);(185.0,1.101101);(186.0,5.205205);(187.0,2.002002);(188.0,3.203203);(189.0,0.700701);(190.0,0.3003);(197.0,0.3003);(198.0,0.1001);(199.0,0.3003);(200.0,0.500501);(201.0,7.507508);(202.0,2.002002);(203.0,0.800801);(204.0,0.1001);(211.0,0.4004);(212.0,0.1001);(213.0,0.2002);(214.0,0.1001);(215.0,0.900901);(216.0,0.2002);(217.0,0.1001);(227.0,0.500501);(228.0,0.1001);(229.0,0.500501);(230.0,0.1001);(231.0,0.4004);(241.0,0.1001);(244.0,1.101101);(245.0,0.2002);(255.0,0.3003);(256.0,0.1001);(257.0,3.103103);(258.0,0.700701);(259.0,0.4004);(260.0,0.1001);(271.0,1.201201);(272.0,0.2002);(273.0,0.700701);(274.0,0.1001);(301.0,0.1001);(302.0,0.1001);(303.0,0.1001);(329.0,0.500501);(330.0,0.1001);(345.0,0.1001);(372.0,0.2002);(373.0,0.1001);(388.0,0.1001)
GC-MSGC-EI-TOFpositiveNot AvailableView Spectrum(85.0,2.302302);(86.0,51.251251);(87.0,5.605606);(88.0,3.403403);(89.0,0.4004);(90.0,0.1001);(92.0,0.1001);(93.0,0.1001);(94.0,0.500501);(95.0,0.1001);(96.0,1.301301);(97.0,0.500501);(98.0,2.502503);(99.0,1.401401);(100.0,24.124124);(101.0,4.904905);(102.0,11.311311);(103.0,1.501502);(104.0,0.600601);(108.0,0.2002);(109.0,0.4004);(110.0,1.701702);(111.0,0.600601);(112.0,3.103103);(113.0,1.301301);(114.0,6.806807);(115.0,6.106106);(116.0,100.0);(117.0,12.912913);(118.0,4.404404);(119.0,0.4004);(120.0,0.1001);(122.0,0.1001);(123.0,0.1001);(124.0,0.3003);(125.0,0.2002);(126.0,1.401401);(127.0,0.700701);(128.0,6.906907);(129.0,13.613614);(130.0,17.317317);(131.0,3.703704);(132.0,1.501502);(133.0,0.3003);(134.0,0.1001);(135.0,0.1001);(136.0,0.1001);(138.0,0.1001);(139.0,0.2002);(140.0,2.702703);(141.0,1.201201);(142.0,22.922923);(143.0,4.304304);(144.0,86.386386);(145.0,11.811812);(146.0,9.50951);(147.0,1.401401);(148.0,0.600601);(149.0,0.1001);(152.0,0.3003);(153.0,0.1001);(154.0,3.203203);(155.0,1.201201);(156.0,26.026026);(157.0,5.405405);(158.0,3.303303);(159.0,0.700701);(160.0,28.128128);(161.0,5.105105);(162.0,2.302302);(163.0,0.3003);(164.0,0.1001);(166.0,0.1001);(167.0,0.1001);(168.0,1.401401);(169.0,0.600601);(170.0,8.008008);(171.0,1.701702);(172.0,16.016016);(173.0,4.504505);(174.0,48.248248);(175.0,9.109109);(176.0,4.104104);(177.0,0.500501);(180.0,0.1001);(182.0,1.001001);(183.0,1.301301);(184.0,1.201201);(185.0,0.700701);(186.0,4.004004);(187.0,1.201201);(188.0,1.301301);(189.0,0.3003);(190.0,0.1001);(197.0,0.1001);(198.0,0.2002);(199.0,0.2002);(200.0,0.600601);(201.0,8.508509);(202.0,2.102102);(203.0,0.900901);(204.0,0.2002);(211.0,0.1001);(212.0,0.1001);(213.0,0.1001);(214.0,0.1001);(215.0,0.4004);(216.0,0.1001);(224.0,0.1001);(227.0,0.1001);(228.0,0.1001);(229.0,0.3003);(230.0,0.1001);(237.0,0.2002);(239.0,0.1001);(241.0,0.1001);(242.0,0.2002);(243.0,0.4004);(244.0,0.2002);(245.0,0.2002);(255.0,0.2002);(256.0,0.1001);(257.0,0.2002);(258.0,0.1001);(259.0,0.900901);(260.0,0.2002);(261.0,0.1001);(269.0,0.2002);(271.0,0.3003);(272.0,0.1001);(273.0,0.2002);(274.0,0.1001);(299.0,1.301301);(300.0,0.4004);(301.0,0.2002);(303.0,1.101101);(304.0,0.4004);(305.0,0.2002);(329.0,3.303303);(330.0,1.401401);(331.0,0.700701);(332.0,0.2002);(343.0,0.1001);(344.0,0.1001);(345.0,0.600601);(346.0,0.3003);(347.0,0.1001)
GC-MSGC-EI-TOFpositiveNot AvailableView Spectrum(60.0,2.102102);(61.0,0.600601);(62.0,0.1001);(65.0,0.1001);(67.0,0.500501);(68.0,0.3003);(69.0,0.4004);(70.0,7.107107);(71.0,1.501502);(72.0,3.203203);(73.0,100.0);(74.0,9.80981);(75.0,1.801802);(76.0,0.2002);(81.0,0.2002);(82.0,2.302302);(83.0,1.601602);(84.0,46.746747);(85.0,4.504505);(86.0,34.934935);(87.0,3.803804);(88.0,3.003003);(89.0,0.2002);(90.0,0.2002);(92.0,0.2002);(94.0,0.3003);(95.0,0.2002);(96.0,1.701702);(97.0,0.700701);(98.0,9.409409);(99.0,1.701702);(100.0,18.018018);(101.0,3.003003);(102.0,7.607608);(103.0,1.101101);(104.0,0.4004);(105.0,0.1001);(107.0,0.2002);(108.0,0.3003);(109.0,0.3003);(110.0,2.602603);(111.0,1.701702);(112.0,5.805806);(113.0,1.401401);(114.0,4.004004);(115.0,6.506507);(116.0,37.537538);(117.0,5.305305);(118.0,2.102102);(119.0,0.2002);(120.0,0.2002);(122.0,0.1001);(123.0,0.1001);(124.0,0.3003);(125.0,0.4004);(126.0,0.700701);(127.0,0.4004);(128.0,5.205205);(129.0,5.705706);(130.0,8.408408);(131.0,2.102102);(132.0,1.201201);(134.0,0.1001);(135.0,0.1001);(136.0,0.1001);(138.0,0.1001);(139.0,0.3003);(140.0,1.001001);(141.0,0.600601);(142.0,14.014014);(143.0,4.204204);(144.0,42.442442);(145.0,6.106106);(146.0,5.405405);(147.0,0.3003);(148.0,0.3003);(151.0,0.2002);(152.0,0.2002);(154.0,0.900901);(155.0,0.600601);(156.0,4.204204);(157.0,4.404404);(158.0,2.202202);(159.0,0.500501);(160.0,9.90991);(161.0,1.801802);(162.0,1.101101);(163.0,0.2002);(164.0,0.2002);(165.0,0.1001);(167.0,0.1001);(168.0,0.600601);(169.0,0.3003);(170.0,3.103103);(171.0,1.901902);(172.0,11.511512);(173.0,2.302302);(174.0,23.023023);(175.0,4.404404);(176.0,2.202202);(177.0,0.4004);(180.0,0.1001);(181.0,0.1001);(182.0,0.1001);(183.0,0.4004);(184.0,0.500501);(185.0,0.700701);(186.0,2.902903);(187.0,1.301301);(188.0,2.002002);(189.0,0.500501);(190.0,0.3003);(192.0,0.1001);(195.0,0.2002);(197.0,0.3003);(198.0,0.1001);(199.0,0.3003);(200.0,0.4004);(201.0,4.204204);(202.0,1.301301);(203.0,0.500501);(204.0,0.1001);(211.0,0.3003);(212.0,0.1001);(213.0,0.3003);(214.0,0.1001);(215.0,0.700701);(216.0,0.2002);(217.0,0.1001);(218.0,0.1001);(219.0,0.1001);(220.0,0.1001);(222.0,0.1001);(225.0,0.1001);(227.0,0.4004);(228.0,0.1001);(229.0,0.3003);(230.0,0.1001);(231.0,0.3003);(232.0,0.1001);(233.0,0.1001);(236.0,0.1001);(238.0,0.1001);(240.0,0.1001);(241.0,0.2002);(242.0,0.1001);(243.0,0.2002);(244.0,0.700701);(245.0,0.3003);(255.0,0.2002);(256.0,0.1001);(257.0,1.701702);(258.0,0.4004);(259.0,0.2002);(270.0,0.1001);(271.0,0.700701);(272.0,0.2002);(273.0,0.3003);(274.0,0.1001);(275.0,0.1001);(280.0,0.1001);(282.0,0.1001);(284.0,0.1001);(287.0,0.1001);(290.0,0.1001);(292.0,0.1001);(293.0,0.1001);(301.0,0.1001);(302.0,0.1001);(304.0,0.1001);(307.0,0.1001);(313.0,0.1001);(328.0,0.1001);(329.0,0.3003);(330.0,0.2002);(331.0,0.1001);(333.0,0.1001);(334.0,0.1001);(336.0,0.1001);(339.0,0.1001);(345.0,0.1001);(352.0,0.1001);(355.0,0.1001);(362.0,0.1001);(372.0,0.2002);(373.0,0.1001);(378.0,0.1001);(382.0,0.1001);(383.0,0.1001);(386.0,0.1001);(387.0,0.1001);(388.0,0.1001);(389.0,0.1001);(390.0,0.1001);(392.0,0.1001);(393.0,0.1001);(394.0,0.1001);(397.0,0.1001);(398.0,0.1001);(399.0,0.1001);(400.0,0.1001);(404.0,0.1001);(435.0,0.1001);(453.0,0.1001);(463.0,0.1001);(465.0,0.1001);(468.0,0.1001);(472.0,0.1001);(487.0,0.1001);(540.0,0.1001);(543.0,0.1001);(546.0,0.1001);(547.0,0.2002);(548.0,0.1001);(549.0,0.1001);(574.0,0.1001);(575.0,0.1001);(605.0,0.1001);(636.0,0.1001);(639.0,0.1001);(656.0,0.1001);(657.0,0.1001);(662.0,0.1001);(664.0,0.1001);(671.0,0.1001);(680.0,0.1001);(681.0,0.1001);(687.0,0.1001);(688.0,0.1001);(705.0,0.1001);(724.0,0.1001);(728.0,0.1001);(729.0,0.1001);(739.0,0.1001)
GC-MSGC-EI-TOFpositiveNot AvailableView Spectrum(60.0,1.501502);(61.0,0.600601);(66.0,0.1001);(67.0,0.2002);(68.0,0.1001);(69.0,0.1001);(70.0,1.601602);(71.0,0.800801);(72.0,2.402402);(73.0,100.0);(74.0,9.209209);(75.0,2.902903);(76.0,0.2002);(77.0,0.800801);(78.0,0.1001);(79.0,0.2002);(80.0,0.1001);(81.0,0.1001);(82.0,0.900901);(83.0,0.600601);(84.0,8.808809);(85.0,1.301301);(86.0,32.532533);(87.0,3.403403);(88.0,2.102102);(89.0,0.2002);(90.0,0.1001);(94.0,0.2002);(95.0,0.1001);(96.0,0.600601);(97.0,0.2002);(98.0,1.201201);(99.0,0.700701);(100.0,14.414414);(101.0,3.003003);(102.0,6.706707);(103.0,0.900901);(104.0,0.2002);(108.0,0.1001);(109.0,0.1001);(110.0,1.001001);(111.0,0.2002);(112.0,1.601602);(113.0,0.800801);(114.0,4.004004);(115.0,3.403403);(116.0,53.753754);(117.0,7.307307);(118.0,2.302302);(119.0,0.2002);(122.0,0.1001);(124.0,0.1001);(125.0,0.1001);(126.0,0.700701);(127.0,0.3003);(128.0,4.004004);(129.0,7.407407);(130.0,9.90991);(131.0,2.302302);(132.0,0.900901);(133.0,0.1001);(138.0,0.1001);(139.0,0.1001);(140.0,1.601602);(141.0,0.700701);(142.0,12.012012);(143.0,2.202202);(144.0,46.446446);(145.0,6.306306);(146.0,5.005005);(147.0,0.700701);(148.0,0.3003);(152.0,0.2002);(153.0,0.1001);(154.0,1.801802);(155.0,0.600601);(156.0,13.813814);(157.0,2.702703);(158.0,1.701702);(159.0,0.3003);(160.0,15.515516);(161.0,2.802803);(162.0,1.201201);(163.0,0.1001);(168.0,0.800801);(169.0,0.3003);(170.0,4.204204);(171.0,0.800801);(172.0,8.508509);(173.0,1.701702);(174.0,26.426426);(175.0,4.904905);(176.0,2.302302);(177.0,0.3003);(180.0,0.1001);(182.0,0.500501);(183.0,0.700701);(184.0,0.600601);(185.0,0.3003);(186.0,2.102102);(187.0,0.500501);(188.0,0.600601);(189.0,0.1001);(199.0,0.1001);(200.0,0.2002);(201.0,4.104104);(202.0,1.101101);(203.0,0.4004);(204.0,0.1001);(213.0,0.1001);(215.0,0.2002);(216.0,0.1001);(229.0,0.1001);(242.0,0.1001);(243.0,0.2002);(255.0,0.1001);(259.0,0.3003);(269.0,0.1001);(271.0,0.1001);(273.0,0.1001);(299.0,0.600601);(300.0,0.1001);(301.0,0.1001);(303.0,0.4004);(304.0,0.1001);(329.0,1.501502);(330.0,0.500501);(331.0,0.2002);(343.0,0.1001);(345.0,0.2002);(346.0,0.1001);(619.0,0.1001)
GC-MSGC-MSNot AvailableNot AvailableView Spectrum(70.0,0.38);(71.0,0.115);(72.0,0.226);(79.0,0.001);(81.0,0.003);(82.0,0.106);(83.0,0.088);(84.0,1.0);(85.0,0.132);(86.0,0.775);(87.0,0.061);(88.0,0.08);(89.0,0.005);(90.0,0.003);(94.0,0.008);(96.0,0.175);(97.0,0.087);(98.0,0.316);(99.0,0.112);(100.0,0.396);(101.0,0.048);(102.0,0.128);(103.0,0.007);(104.0,0.001);(108.0,0.004);(109.0,0.007);(110.0,0.037);(111.0,0.169);(112.0,0.307);(113.0,0.081);(114.0,0.069);(115.0,0.028);(116.0,0.384);(117.0,0.055);(118.0,0.012);(125.0,0.016);(126.0,0.007);(127.0,0.01);(128.0,0.059);(129.0,0.051);(130.0,0.15);(131.0,0.026);(132.0,0.015);(137.0,0.001);(139.0,0.005);(140.0,0.003);(141.0,0.005);(142.0,0.123);(143.0,0.042);(144.0,0.015);(145.0,0.005);(146.0,0.099);(153.0,0.001);(155.0,0.023);(156.0,0.011);(157.0,0.011);(158.0,0.007);(159.0,0.002);(160.0,0.138);(161.0,0.013);(162.0,0.021);(163.0,0.005);(166.0,0.002);(168.0,0.002);(170.0,0.004);(171.0,0.01);(172.0,0.284);(173.0,0.056);(174.0,0.442);(175.0,0.077);(176.0,0.028);(185.0,0.011);(186.0,0.076);(187.0,0.027);(188.0,0.069);(189.0,0.012);(190.0,0.003);(198.0,0.001);(199.0,0.005);(200.0,0.003);(201.0,0.062);(202.0,0.021);(203.0,0.01);(204.0,0.001);(205.0,0.001);(206.0,0.003);(212.0,0.003);(213.0,0.009);(215.0,0.015);(216.0,0.004);(229.0,0.006);(233.0,0.005);(236.0,0.002);(242.0,0.003);(243.0,0.002);(244.0,0.001);(250.0,0.001);(253.0,0.002);(257.0,0.017);(258.0,0.004);(259.0,0.002);(268.0,0.001);(271.0,0.022);(272.0,0.004);(273.0,0.007);(276.0,0.002);(278.0,0.001);(284.0,0.001);(299.0,0.004);(300.0,0.005);(306.0,0.003);(308.0,0.003);(310.0,0.002);(311.0,0.001);(314.0,0.002);(315.0,0.002);(316.0,0.013);(317.0,0.006);(322.0,0.003);(337.0,0.003);(340.0,0.001);(341.0,0.001);(345.0,0.001);(354.0,0.003);(384.0,0.001);(386.0,0.001);(392.0,0.002);(393.0,0.001);(405.0,0.002);(427.0,0.004);(435.0,0.002);(443.0,0.003);(451.0,0.004);(466.0,0.002);(476.0,0.003);(492.0,0.001);(497.0,0.002);(508.0,0.002);(554.0,0.002);(555.0,0.002);(590.0,0.002)
GC-MSGC-MSNot AvailableNot AvailableView Spectrum(70.0,0.101);(71.0,0.023);(72.0,0.058);(76.0,0.004);(80.0,0.004);(81.0,0.007);(82.0,0.045);(83.0,0.028);(84.0,1.0);(85.0,0.082);(86.0,0.685);(87.0,0.066);(88.0,0.054);(89.0,0.006);(90.0,0.003);(94.0,0.009);(95.0,0.005);(96.0,0.043);(97.0,0.013);(98.0,0.19);(99.0,0.03);(100.0,0.338);(101.0,0.052);(102.0,0.142);(103.0,0.017);(104.0,0.006);(108.0,0.005);(109.0,0.007);(110.0,0.046);(111.0,0.035);(112.0,0.104);(113.0,0.026);(114.0,0.08);(115.0,0.135);(116.0,0.818);(117.0,0.11);(118.0,0.039);(119.0,0.004);(124.0,0.003);(125.0,0.005);(126.0,0.011);(127.0,0.006);(128.0,0.094);(129.0,0.115);(130.0,0.147);(131.0,0.035);(132.0,0.02);(138.0,0.003);(140.0,0.017);(141.0,0.011);(142.0,0.305);(143.0,0.082);(144.0,0.892);(145.0,0.121);(146.0,0.102);(154.0,0.014);(155.0,0.01);(156.0,0.083);(157.0,0.087);(158.0,0.044);(159.0,0.01);(160.0,0.227);(161.0,0.038);(162.0,0.025);(163.0,0.004);(168.0,0.014);(169.0,0.007);(170.0,0.073);(171.0,0.038);(172.0,0.274);(173.0,0.055);(174.0,0.509);(175.0,0.088);(176.0,0.039);(177.0,0.005);(183.0,0.006);(184.0,0.007);(185.0,0.013);(186.0,0.069);(187.0,0.027);(188.0,0.043);(189.0,0.01);(190.0,0.005);(197.0,0.003);(199.0,0.006);(200.0,0.008);(201.0,0.098);(202.0,0.025);(203.0,0.012);(211.0,0.005);(213.0,0.005);(215.0,0.014);(216.0,0.003);(227.0,0.009);(229.0,0.01);(231.0,0.007);(241.0,0.004);(244.0,0.018);(245.0,0.004);(255.0,0.006);(257.0,0.045);(258.0,0.012);(259.0,0.009);(271.0,0.024);(272.0,0.007);(273.0,0.012);(274.0,0.003);(301.0,0.003);(329.0,0.013);(330.0,0.004);(345.0,0.003);(372.0,0.012);(373.0,0.004);(548.0,0.009)
GC-MSGC-MSNot AvailableNot AvailableView Spectrum(70.0,0.02);(71.0,0.011);(72.0,0.036);(76.0,0.002);(77.0,0.004);(80.0,0.002);(81.0,0.003);(82.0,0.013);(83.0,0.012);(84.0,0.159);(85.0,0.023);(86.0,0.535);(87.0,0.062);(88.0,0.034);(89.0,0.003);(90.0,0.001);(94.0,0.003);(96.0,0.013);(97.0,0.005);(98.0,0.022);(99.0,0.012);(100.0,0.233);(101.0,0.045);(102.0,0.104);(103.0,0.013);(104.0,0.004);(110.0,0.013);(111.0,0.005);(112.0,0.025);(113.0,0.011);(114.0,0.064);(115.0,0.056);(116.0,1.0);(117.0,0.125);(118.0,0.041);(119.0,0.003);(122.0,0.001);(124.0,0.002);(125.0,0.002);(126.0,0.011);(127.0,0.005);(128.0,0.064);(129.0,0.134);(130.0,0.15);(131.0,0.032);(132.0,0.013);(133.0,0.002);(138.0,0.001);(139.0,0.002);(140.0,0.023);(141.0,0.011);(142.0,0.21);(143.0,0.043);(144.0,0.827);(145.0,0.109);(146.0,0.071);(152.0,0.002);(153.0,0.002);(154.0,0.031);(155.0,0.011);(156.0,0.256);(157.0,0.049);(158.0,0.03);(159.0,0.006);(160.0,0.3);(161.0,0.051);(162.0,0.023);(163.0,0.003);(166.0,0.001);(168.0,0.013);(169.0,0.006);(170.0,0.081);(171.0,0.016);(172.0,0.172);(173.0,0.036);(174.0,0.517);(175.0,0.094);(176.0,0.041);(177.0,0.005);(180.0,0.001);(182.0,0.011);(183.0,0.014);(184.0,0.012);(185.0,0.007);(186.0,0.043);(187.0,0.011);(188.0,0.013);(189.0,0.003);(190.0,0.001);(197.0,0.001);(198.0,0.002);(199.0,0.003);(200.0,0.005);(201.0,0.084);(202.0,0.022);(203.0,0.008);(204.0,0.002);(211.0,0.001);(213.0,0.002);(215.0,0.004);(216.0,0.001);(229.0,0.003);(237.0,0.003);(241.0,0.002);(242.0,0.002);(243.0,0.004);(244.0,0.002);(245.0,0.002);(255.0,0.002);(257.0,0.003);(259.0,0.008);(260.0,0.002);(269.0,0.002);(270.0,0.001);(271.0,0.003);(273.0,0.002);(299.0,0.014);(300.0,0.004);(301.0,0.002);(303.0,0.011);(304.0,0.003);(305.0,0.001);(329.0,0.042);(330.0,0.014);(331.0,0.007);(332.0,0.002);(343.0,0.003);(345.0,0.007);(346.0,0.002)
GC-MSGC-MSNot AvailableNot AvailableView Spectrum(85.0,0.046);(86.0,0.993);(87.0,0.061);(88.0,0.025);(93.0,0.002);(96.0,0.036);(97.0,0.01);(98.0,0.082);(99.0,0.016);(100.0,0.475);(101.0,0.067);(102.0,0.111);(110.0,0.042);(112.0,0.074);(114.0,0.072);(115.0,0.134);(116.0,1.0);(117.0,0.12);(118.0,0.028);(128.0,0.184);(129.0,0.057);(130.0,0.138);(131.0,0.05);(132.0,0.018);(133.0,0.03);(134.0,0.004);(138.0,0.003);(140.0,0.03);(141.0,0.015);(142.0,0.207);(144.0,0.19);(145.0,0.022);(146.0,0.071);(154.0,0.058);(156.0,0.111);(157.0,0.089);(158.0,0.037);(159.0,0.008);(160.0,0.262);(161.0,0.031);(162.0,0.014);(163.0,0.003);(166.0,0.002);(169.0,0.019);(170.0,0.583);(171.0,0.089);(172.0,0.335);(173.0,0.072);(174.0,0.714);(175.0,0.104);(176.0,0.042);(178.0,0.002);(183.0,0.499);(184.0,0.091);(185.0,0.026);(186.0,0.086);(188.0,0.03);(189.0,0.004);(190.0,0.004);(196.0,0.001);(200.0,0.08);(201.0,0.154);(202.0,0.038);(203.0,0.012);(214.0,0.003);(215.0,0.007);(216.0,0.003);(219.0,0.003);(227.0,0.003);(230.0,0.002);(244.0,0.002);(245.0,0.001);(247.0,0.003);(248.0,0.007);(260.0,0.002);(274.0,0.011);(285.0,0.002);(287.0,0.003);(344.0,0.004);(345.0,0.004);(347.0,0.005);(357.0,0.003);(359.0,0.005);(360.0,0.001);(439.0,0.002);(478.0,0.001);(488.0,0.018);(489.0,0.014);(490.0,0.02);(491.0,0.012);(493.0,0.002)
GC-MSGC-EI-TOFpositiveNot AvailableView Spectrum(85.0,3.103103);(86.0,73.373373);(87.0,7.507508);(88.0,4.604605);(89.0,0.4004);(90.0,0.1001);(93.0,0.1001);(94.0,0.4004);(95.0,0.1001);(96.0,1.701702);(97.0,0.4004);(98.0,3.403403);(99.0,1.501502);(100.0,32.732733);(101.0,6.106106);(102.0,12.812813);(103.0,1.701702);(104.0,0.500501);(108.0,0.1001);(109.0,0.2002);(110.0,1.801802);(111.0,0.600601);(112.0,3.403403);(113.0,1.501502);(114.0,7.907908);(115.0,6.606607);(116.0,100.0);(117.0,13.013013);(118.0,4.304304);(119.0,0.4004);(122.0,0.1001);(124.0,0.2002);(125.0,0.1001);(126.0,1.201201);(127.0,0.500501);(128.0,7.407407);(129.0,13.813814);(130.0,18.418418);(131.0,4.104104);(132.0,1.601602);(133.0,0.2002);(138.0,0.1001);(139.0,0.1001);(140.0,2.602603);(141.0,1.001001);(142.0,23.423423);(143.0,4.104104);(144.0,73.273273);(145.0,9.90991);(146.0,8.008008);(147.0,0.900901);(148.0,0.3003);(152.0,0.2002);(154.0,3.103103);(155.0,0.900901);(156.0,24.724725);(157.0,4.804805);(158.0,3.003003);(159.0,0.4004);(160.0,28.828829);(161.0,5.005005);(162.0,2.302302);(163.0,0.2002);(168.0,1.301301);(169.0,0.4004);(170.0,7.507508);(171.0,1.501502);(172.0,17.717718);(173.0,3.603604);(174.0,47.347347);(175.0,8.708709);(176.0,3.803804);(177.0,0.4004);(180.0,0.1001);(182.0,0.900901);(183.0,1.101101);(184.0,0.900901);(185.0,0.500501);(186.0,4.104104);(187.0,1.001001);(188.0,1.101101);(189.0,0.2002);(190.0,0.1001);(198.0,0.1001);(199.0,0.1001);(200.0,0.4004);(201.0,6.806807);(202.0,1.801802);(203.0,0.600601);(204.0,0.1001);(213.0,0.1001);(215.0,0.3003);(227.0,0.1001);(229.0,0.2002);(237.0,0.1001);(242.0,0.1001);(243.0,0.2002);(244.0,0.1001);(245.0,0.1001);(255.0,0.1001);(257.0,0.2002);(259.0,0.500501);(260.0,0.1001);(269.0,0.1001);(271.0,0.1001);(273.0,0.1001);(299.0,0.700701);(300.0,0.2002);(301.0,0.1001);(303.0,0.600601);(304.0,0.2002);(305.0,0.1001);(329.0,2.402402);(330.0,0.900901);(331.0,0.4004);(332.0,0.1001);(343.0,0.1001);(345.0,0.4004);(346.0,0.2002)
GC-MSGC-EI-TOFpositiveNot AvailableView Spectrum(85.0,14.414414);(86.0,33.133133);(87.0,100.0);(88.0,11.011011);(89.0,0.3003);(91.0,0.2002);(93.0,1.201201);(94.0,0.3003);(95.0,3.903904);(96.0,3.103103);(97.0,13.713714);(98.0,15.515516);(99.0,2.402402);(100.0,19.219219);(101.0,12.112112);(102.0,6.806807);(103.0,0.3003);(107.0,0.700701);(108.0,0.1001);(109.0,1.701702);(110.0,2.402402);(111.0,5.405405);(112.0,4.204204);(113.0,1.701702);(114.0,2.802803);(115.0,8.208208);(116.0,28.628629);(117.0,3.403403);(118.0,0.800801);(121.0,0.900901);(123.0,0.700701);(124.0,0.3003);(125.0,1.401401);(126.0,0.500501);(127.0,0.3003);(128.0,3.903904);(129.0,9.90991);(130.0,7.507508);(131.0,1.001001);(132.0,0.4004);(133.0,0.1001);(135.0,0.600601);(137.0,0.2002);(139.0,0.500501);(140.0,0.2002);(141.0,0.500501);(142.0,10.910911);(143.0,19.219219);(144.0,29.62963);(145.0,3.003003);(146.0,4.104104);(149.0,0.3003);(153.0,0.2002);(155.0,0.2002);(157.0,4.304304);(158.0,1.401401);(159.0,0.2002);(160.0,5.905906);(161.0,0.600601);(162.0,0.2002);(170.0,1.301301);(171.0,2.302302);(172.0,11.511512);(173.0,1.601602);(174.0,17.017017);(175.0,2.302302);(176.0,0.500501);(185.0,2.602603);(186.0,2.402402);(187.0,0.800801);(188.0,0.600601);(189.0,0.1001);(193.0,0.2002);(199.0,2.802803);(200.0,0.3003);(201.0,2.702703);(202.0,0.4004);(203.0,0.1001);(207.0,0.2002);(213.0,0.700701);(227.0,1.201201);(229.0,0.1001);(241.0,0.800801);(244.0,0.2002);(255.0,0.4004);(256.0,0.1001);(257.0,1.401401);(269.0,0.1001);(271.0,0.4004);(281.0,0.1001);(283.0,0.900901);(297.0,0.500501);(325.0,0.3003);(339.0,1.101101);(340.0,0.700701);(351.0,0.2002);(382.0,2.202202);(383.0,1.301301);(384.0,0.3003)
GC-MSGC-EI-TOFpositiveNot AvailableView Spectrum(85.0,11.211211);(86.0,100.0);(87.0,10.31031);(88.0,8.608609);(89.0,0.500501);(90.0,0.2002);(94.0,0.500501);(95.0,0.3003);(96.0,5.005005);(97.0,1.401401);(98.0,24.624625);(99.0,3.903904);(100.0,50.850851);(101.0,7.707708);(102.0,18.918919);(103.0,2.402402);(104.0,0.600601);(108.0,0.2002);(109.0,0.3003);(110.0,5.805806);(111.0,3.903904);(112.0,13.613614);(113.0,3.103103);(114.0,10.510511);(115.0,16.316316);(116.0,92.892893);(117.0,13.413413);(118.0,4.704705);(119.0,0.4004);(124.0,0.1001);(125.0,0.3003);(126.0,1.301301);(127.0,0.600601);(128.0,12.112112);(129.0,13.813814);(130.0,19.71972);(131.0,5.005005);(132.0,2.502503);(133.0,0.500501);(140.0,1.701702);(141.0,0.900901);(142.0,34.834835);(143.0,9.209209);(144.0,89.88989);(145.0,12.312312);(146.0,12.712713);(147.0,3.503504);(148.0,0.700701);(149.0,0.1001);(154.0,1.401401);(155.0,0.700701);(156.0,9.60961);(157.0,8.608609);(158.0,4.304304);(159.0,0.900901);(160.0,24.424424);(161.0,4.004004);(162.0,2.402402);(163.0,0.1001);(168.0,0.900901);(169.0,0.4004);(170.0,7.107107);(171.0,3.303303);(172.0,30.43043);(173.0,6.006006);(174.0,53.653654);(175.0,9.70971);(176.0,3.703704);(177.0,0.2002);(183.0,0.4004);(184.0,0.500501);(185.0,1.101101);(186.0,6.806807);(187.0,2.402402);(188.0,3.603604);(189.0,0.700701);(190.0,0.2002);(191.0,0.1001);(197.0,0.1001);(199.0,0.3003);(200.0,0.500501);(201.0,9.70971);(202.0,2.202202);(203.0,1.001001);(207.0,0.500501);(211.0,0.3003);(213.0,0.2002);(215.0,1.101101);(216.0,0.1001);(221.0,0.600601);(222.0,0.1001);(227.0,0.500501);(229.0,0.4004);(230.0,0.1001);(231.0,0.500501);(241.0,0.2002);(244.0,1.201201);(245.0,0.2002);(255.0,0.2002);(257.0,3.703704);(258.0,0.700701);(259.0,0.500501);(271.0,1.401401);(272.0,0.2002);(273.0,0.500501);(274.0,0.1001);(281.0,0.4004);(329.0,0.600601);(330.0,0.1001);(355.0,0.2002);(372.0,0.2002);(373.0,0.1001);(374.0,0.1001);(388.0,0.1001);(429.0,0.1001)
GC-MSGC-EI-TOFpositiveNot AvailableView Spectrum(85.0,18.918919);(86.0,100.0);(87.0,10.01001);(88.0,11.011011);(89.0,0.900901);(90.0,0.3003);(91.0,0.1001);(94.0,1.301301);(95.0,0.700701);(96.0,24.024024);(97.0,13.613614);(98.0,45.045045);(99.0,16.316316);(100.0,50.550551);(101.0,6.906907);(102.0,17.317317);(103.0,2.302302);(104.0,0.700701);(106.0,0.1001);(107.0,0.1001);(108.0,0.800801);(109.0,0.800801);(110.0,5.305305);(111.0,24.924925);(112.0,42.342342);(113.0,11.211211);(114.0,8.508509);(115.0,4.704705);(116.0,49.249249);(117.0,8.608609);(118.0,2.702703);(119.0,0.4004);(120.0,0.1001);(122.0,0.4004);(123.0,0.1001);(124.0,0.3003);(125.0,3.003003);(126.0,2.102102);(127.0,1.201201);(128.0,8.708709);(129.0,6.106106);(130.0,18.918919);(131.0,4.904905);(132.0,3.303303);(133.0,0.700701);(134.0,0.1001);(136.0,0.1001);(138.0,0.3003);(139.0,1.901902);(140.0,0.700701);(141.0,1.601602);(142.0,16.116116);(143.0,5.705706);(144.0,3.103103);(145.0,1.001001);(146.0,13.313313);(147.0,2.402402);(148.0,0.800801);(149.0,0.1001);(153.0,0.600601);(154.0,0.3003);(155.0,2.902903);(156.0,1.601602);(157.0,0.700701);(158.0,1.901902);(159.0,0.4004);(160.0,18.318318);(161.0,3.503504);(162.0,3.203203);(163.0,0.4004);(164.0,0.1001);(167.0,0.1001);(168.0,0.2002);(169.0,0.500501);(170.0,1.201201);(171.0,1.101101);(172.0,38.138138);(173.0,7.807808);(174.0,56.256256);(175.0,10.41041);(176.0,4.204204);(177.0,0.4004);(183.0,0.1001);(184.0,0.3003);(185.0,1.101101);(186.0,9.90991);(187.0,3.603604);(188.0,9.80981);(189.0,1.801802);(190.0,0.700701);(191.0,0.1001);(197.0,0.2002);(198.0,0.1001);(199.0,0.2002);(200.0,0.500501);(201.0,8.508509);(202.0,2.302302);(203.0,1.601602);(204.0,0.2002);(207.0,0.1001);(213.0,0.1001);(215.0,1.901902);(216.0,0.4004);(217.0,0.1001);(219.0,0.1001);(229.0,1.401401);(230.0,0.3003);(231.0,0.2002);(233.0,1.801802);(234.0,0.3003);(241.0,0.1001);(243.0,0.2002);(257.0,3.203203);(258.0,1.301301);(259.0,0.500501);(271.0,3.803804);(272.0,1.001001);(273.0,2.002002);(274.0,0.4004);(275.0,0.1001);(290.0,0.1001);(302.0,0.500501);(303.0,0.2002);(316.0,1.901902);(317.0,0.600601);(318.0,0.1001);(329.0,0.1001);(475.0,0.4004);(476.0,0.3003);(477.0,0.1001);(490.0,0.2002);(491.0,0.1001);(492.0,0.1001)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(30.03382302,26.84224975);(31.04164762,1.049722501);(32.04947222,1.226617821);(42.03382302,2.003082019);(43.04164762,1.35828559);(44.04947222,6.473070521);(46.06512142,1.113877971);(56.04947222,3.25748881);(57.05729682,1.451810335);(58.06512142,7.694737089);(59.07294602,0.8821683934);(60.08077062,1.016172093);(70.06512142,1.994715448);(73.07601922,3.749196394);(75.09166842,1.167227333);(87.09166842,6.368911028);(89.10731762,0.9777687841);(101.1073176,3.769327384);(115.1229668,3.184100918);(128.1307914,1.385361631);(129.138616,5.227000532);(144.1495138,2.854146394);(145.1573384,1.421964593);(157.1573384,0.9372950904);(158.165163,4.6540057);(159.1729876,0.9934608581);(171.1729876,1.55413802);(172.1808122,2.251074127);(186.1964614,0.9154949529);(201.2073592,0.8770210878);(202.2151838,1.348506828)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(28.01817382,0.7182839359);(30.03382302,17.20143319);(31.04164762,0.8466481826);(42.03382302,0.8002401092);(43.04164762,1.095518125);(44.04947222,3.304520033);(56.04947222,1.160943231);(57.05729682,1.170950018);(58.06512142,4.362883342);(73.07601922,2.97997895);(74.08384382,1.201670202);(75.09166842,0.9182207213);(87.09166842,15.76511993);(88.09424941,0.8478299879);(89.10731762,0.7886142895);(101.1073176,3.411068916);(114.1151422,1.199129421);(115.1229668,3.129048492);(128.1307914,1.117356164);(129.138616,4.136456989);(144.1495138,2.301996819);(145.1573384,1.146878092);(157.1573384,0.755970444);(158.165163,3.581781884);(159.1729876,0.8012706497);(171.1729876,1.253481877);(172.1808122,1.815592042);(186.1964614,0.7383876573);(201.2073592,0.8924221415);(202.2151838,1.082769095)
LC-MS/MSQuattro_QQQPositivelowView Spectrum(54.131,6.106);(56.499,5.527);(59.739,6.569);(63.478,6.802);(71.079,6.338);(80.551,5.99);(88.028,5.758);(97.125,20.943);(97.624,7.73);(100.615,24.304);(109.214,9.467);(111.582,33.927);(121.802,20.016);(141.494,44.01);(144.61,8.771);(154.207,5.41);(157.946,5.296);(161.311,9.467);(161.685,41.46);(162.682,26.044);(165.424,5.062);(169.288,5.179);(173.775,23.377);(174.897,5.062);(175.769,28.478);(180.631,5.179);(184.869,11.439);(199.577,5.642);(203.441,100.0);(203.566,38.912);(208.926,7.034);(214.66,5.758)
LC-MS/MSQuattro_QQQPositivemedView Spectrum(58.119,7.328);(72.076,5.401);(83.417,7.076);(84.414,21.619);(84.539,16.99);(111.458,54.613);(112.081,100.0);(112.579,67.156);(128.407,9.368);(128.906,24.757);(129.529,11.765)
LC-MS/MSQuattro_QQQPositivehighView Spectrum(55.253,15.18);(55.502,9.622);(56.624,12.571);(58.119,20.322);(58.618,6.037);(68.462,5.566);(69.709,12.56);(70.706,9.347);(72.201,11.332);(81.797,6.202);(84.414,100.0);(84.663,71.026);(111.831,17.768)
LC-MS/MSLC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)PositiveNot AvailableView Spectrum(100.111848,0.001001001);(101.816254,0.001001001);(102.016229,0.001001001);(102.061008,0.002002002);(102.082045,0.001001001);(102.093345,0.001001001);(102.097047,0.005005005);(102.09958,0.001001001);(102.10036,0.001001001);(102.100944,0.001001001);(102.102698,0.001001001);(102.103478,0.001001001);(102.104647,0.001001001);(102.105232,0.001001001);(102.105816,0.001001001);(102.10718,0.001001001);(102.10835,0.001001001);(102.10874,0.001001001);(102.109714,0.002002002);(102.110299,0.002002002);(102.111663,0.008008008);(102.113417,0.018018018);(102.114976,1.0);(102.116146,0.016016016);(102.116731,0.016016016);(102.118095,0.008008008);(102.11907,0.002002002);(102.119849,0.002002002);(102.120629,0.001001001);(102.121409,0.001001001);(102.122578,0.001001001);(102.123748,0.001001001);(102.124917,0.001001001);(102.126087,0.001001001);(102.126867,0.001001001);(102.128036,0.001001001);(102.129206,0.001001001);(102.129986,0.001001001);(102.130766,0.001001001);(102.13291,0.005005005);(102.137005,0.001001001);(102.147924,0.001001001);(102.168792,0.002002002);(102.213867,0.001001001);(102.414819,0.001001001);(102.612635,0.001001001);(102.613617,0.008008008);(102.614598,0.002002002);(102.616365,0.0950950951);(102.617543,0.002002002);(102.618132,0.002002002);(102.619507,0.001001001);(103.117896,0.002002002);(112.107981,0.001001001);(112.109999,0.002002002);(112.111793,0.0960960961);(112.113138,0.001001001);(112.113811,0.001001001);(113.114905,0.003003003);(129.112792,0.001001001);(129.133578,0.001001001);(129.136072,0.002002002);(129.136904,0.002002002);(129.13829,0.1481481481);(129.14023,0.002002002);(129.140784,0.002002002);(129.143002,0.001001001);(129.163795,0.001001001);(130.141429,0.007007007);(139.981382,0.001001001);(141.138451,0.001001001);(141.958171,0.002002002);(146.134188,0.001001001);(146.159217,0.001001001);(146.160552,0.001001001);(146.162221,0.002002002);(146.164891,0.1561561562);(146.167227,0.002002002);(146.167895,0.002002002);(146.170565,0.001001001);(146.195604,0.001001001);(147.168028,0.006006006);(149.022561,0.002002002);(149.023935,0.001001001);(158.002177,0.001001001);(158.960868,0.001001001);(163.132278,0.004004004);(170.095866,0.001001001);(171.149125,0.026026026);(172.151599,0.001001001);(174.12715,0.007007007);(179.0632,0.001001001);(182.984328,0.004004004);(186.195422,0.001001001);(186.196382,0.001001001);(186.955501,0.001001001);(187.125577,0.003003003);(199.179842,0.002002002);(202.385211,0.001001001);(203.071635,0.001001001);(203.172247,0.002002002);(203.205619,0.001001001);(203.207807,0.001001001);(203.209996,0.001001001);(203.213279,0.003003003);(203.218203,0.008008008);(203.219845,0.006006006);(203.222581,0.5765765766);(203.225864,0.006006006);(203.227506,0.006006006);(203.231884,0.003003003);(203.236262,0.001001001);(203.24064,0.001001001);(203.272934,0.002002002);(203.373695,0.001001001);(203.500301,0.001001001);(204.219419,0.003003003);(204.226034,0.0520520521);(204.229342,0.001001001);(204.230996,0.001001001);(205.228608,0.001001001);(223.062608,0.004004004);(233.173293,0.001001001);(279.157671,0.001001001);(297.252717,0.008008008);(297.256589,0.001001001);(297.753816,0.002002002);(298.255211,0.001001001);(391.282894,0.046046046);(392.286254,0.006006006);(393.289058,0.001001001);(426.35669,0.001001001);(436.341219,0.001001001);(441.412091,0.001001001)
LC-MS/MSLC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)PositiveNot AvailableView Spectrum(58.047447,0.044044044);(79.588593,0.004004004);(85.037842,0.0810810811);(93.466629,1.0);(94.299683,0.001001001);(111.99147,0.005005005);(129.147446,0.005005005);(146.205734,0.0660660661);(158.182693,0.001001001);(186.334061,0.003003003)
LC-MS/MSLC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)PositiveNot AvailableView Spectrum(58.028908,0.047047047);(71.990379,0.6396396396);(74.995071,0.2602602603);(83.620499,0.001001001);(89.087219,0.001001001);(101.121841,0.001001001);(102.044037,0.001001001);(108.167145,0.004004004);(112.070877,0.2202202202);(114.15773,0.002002002);(124.964874,0.001001001);(125.608231,0.001001001);(129.089188,1.0);(134.58226,0.001001001);(137.425156,0.023023023)
LC-MS/MSLC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)PositiveNot AvailableView Spectrum(72.091385,0.002002002);(83.998245,0.002002002);(112.129868,0.1281281281);(129.10498,1.0)
LC-MS/MSLC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)PositiveNot AvailableView Spectrum(100.112037,0.003003003);(101.816254,0.001001001);(102.014283,0.001001001);(102.061203,0.002002002);(102.063345,0.001001001);(102.08146,0.001001001);(102.097047,0.006006006);(102.099191,0.001001001);(102.102308,0.001001001);(102.105232,0.001001001);(102.106206,0.001001001);(102.106986,0.001001001);(102.10835,0.001001001);(102.108934,0.001001001);(102.109714,0.002002002);(102.110494,0.001001001);(102.111858,0.006006006);(102.113222,0.016016016);(102.114976,1.0);(102.115951,0.021021021);(102.116536,0.016016016);(102.11829,0.007007007);(102.11907,0.001001001);(102.119849,0.002002002);(102.120629,0.001001001);(102.121409,0.001001001);(102.122578,0.001001001);(102.123358,0.001001001);(102.124138,0.001001001);(102.124722,0.001001001);(102.125307,0.001001001);(102.127452,0.001001001);(102.130766,0.001001001);(102.13291,0.006006006);(102.148509,0.001001001);(102.166647,0.001001001);(102.168792,0.002002002);(102.215623,0.001001001);(102.415015,0.001001001);(102.61342,0.005005005);(102.614598,0.002002002);(102.616365,0.0850850851);(102.618132,0.001001001);(102.619703,0.001001001);(102.634432,0.001001001);(103.117896,0.002002002);(110.019746,0.001001001);(112.091167,0.001001001);(112.109775,0.002002002);(112.110447,0.001001001);(112.111793,0.1081081081);(112.113811,0.002002002);(112.115604,0.001001001);(112.132424,0.001001001);(113.115132,0.004004004);(128.570266,0.001001001);(129.113069,0.001001001);(129.133855,0.001001001);(129.135795,0.003003003);(129.136904,0.002002002);(129.138567,0.1791791792);(129.140784,0.003003003);(129.143279,0.001001001);(129.164072,0.001001001);(130.141709,0.007007007);(137.132305,0.001001001);(139.982008,0.002002002);(141.945712,0.001001001);(141.958171,0.002002002);(146.134188,0.001001001);(146.159551,0.001001001);(146.160552,0.001001001);(146.161887,0.003003003);(146.162888,0.001001001);(146.164891,0.1801801802);(146.167895,0.003003003);(146.170565,0.001001001);(146.195604,0.001001001);(147.168028,0.008008008);(149.022904,0.003003003);(158.002552,0.001001001);(158.096003,0.001001001);(158.960868,0.001001001);(163.132671,0.003003003);(163.134246,0.001001001);(170.095447,0.001001001);(171.137707,0.001001001);(171.149125,0.037037037);(171.152509,0.001001001);(172.152025,0.001001001);(174.127584,0.01001001);(179.062747,0.001001001);(182.984796,0.003003003);(186.184385,0.001001001);(186.195902,0.001001001);(186.955501,0.001001001);(187.12606,0.005005005);(190.992536,0.001001001);(195.12211,0.001001001);(199.180373,0.002002002);(202.384667,0.001001001);(202.940515,0.001001001);(203.071635,0.001001001);(203.128494,0.001001001);(203.172247,0.003003003);(203.178264,0.001001001);(203.198506,0.001001001);(203.200147,0.001001001);(203.204524,0.001001001);(203.205619,0.001001001);(203.207807,0.001001001);(203.209996,0.001001001);(203.213826,0.003003003);(203.215468,0.003003003);(203.217656,0.009009009);(203.219298,0.005005005);(203.222581,0.7047047047);(203.227506,0.008008008);(203.231884,0.004004004);(203.23462,0.001001001);(203.236809,0.001001001);(203.241187,0.001001001);(203.244471,0.001001001);(203.246113,0.001001001);(203.272934,0.003003003);(203.317281,0.001001001);(203.374243,0.001001001);(203.505784,0.001001001);(204.06571,0.001001001);(204.21997,0.006006006);(204.226034,0.0700700701);(204.228791,0.001001001);(204.230996,0.001001001);(205.228608,0.001001001);(223.062608,0.002002002);(228.231451,0.001001001);(233.173966,0.002002002);(240.211426,0.001001001);(277.199902,0.001001001);(279.157671,0.001001001);(282.220291,0.001001001);(297.252717,0.003003003);(297.256589,0.001001001);(297.753816,0.001001001);(303.146081,0.001001001);(391.282894,0.031031031);(392.286254,0.004004004);(426.355027,0.001001001);(436.339497,0.001001001);(441.412091,0.001001001)
LC-MS/MSLC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)PositiveNot AvailableView Spectrum(57.992393,0.047047047);(79.57885,0.004004004);(85.126419,0.0850850851);(93.528397,1.0);(94.38472,0.001001001);(112.087723,0.002002002);(129.106369,0.008008008);(146.142746,0.0630630631);(186.258179,0.003003003)
LC-MS/MSLC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)PositiveNot AvailableView Spectrum(57.982933,0.015015015);(72.090401,0.033033033);(84.073647,0.008008008);(112.029327,1.0)
LC-MS/MSLC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)PositiveNot AvailableView Spectrum(72.115952,0.003003003);(84.102036,0.003003003);(112.102722,0.1281281281);(129.127045,1.0)
LC-MS/MSLC-ESI-QQ (API3000, Applied Biosystems)PositiveNot AvailableView Spectrum(63.1,0.001001001);(68.9,0.001001001);(72.0,0.001001001);(72.8,0.001001001);(74.1,0.001001001);(76.6,0.001001001);(83.1,0.01001001);(84.4,0.001001001);(87.2,0.003003003);(98.8,0.001001001);(101.2,0.001001001);(106.8,0.001001001);(109.3,0.001001001);(112.0,0.007007007);(113.0,0.001001001);(113.9,0.001001001);(114.5,0.001001001);(120.8,0.003003003);(126.2,0.001001001);(127.3,0.001001001);(128.4,0.001001001);(129.2,0.0620620621);(139.0,0.001001001);(139.4,0.001001001);(142.8,0.001001001);(144.8,0.003003003);(153.0,0.001001001);(168.0,0.001001001);(170.8,0.002002002);(185.1,0.001001001);(186.0,0.004004004);(203.4,1.0)
LC-MS/MSLC-ESI-QQ (API3000, Applied Biosystems)PositiveNot AvailableView Spectrum(47.1,0.001001001);(58.1,0.007007007);(62.8,0.006006006);(69.2,0.001001001);(71.3,0.001001001);(72.0,0.022022022);(72.9,0.001001001);(74.9,0.001001001);(76.9,0.005005005);(83.4,0.007007007);(84.4,0.036036036);(87.3,0.008008008);(88.4,0.001001001);(97.9,0.001001001);(98.3,0.001001001);(99.3,0.001001001);(101.7,0.001001001);(104.8,0.002002002);(109.3,0.001001001);(112.2,0.7217217217);(115.0,0.001001001);(120.8,0.001001001);(122.3,0.001001001);(126.3,0.001001001);(126.9,0.001001001);(129.1,1.0);(131.8,0.001001001);(132.3,0.001001001);(143.3,0.001001001);(157.0,0.001001001);(158.4,0.001001001);(168.2,0.001001001);(170.7,0.001001001);(186.0,0.003003003);(203.4,0.1551551552)
LC-MS/MSLC-ESI-QQ (API3000, Applied Biosystems)PositiveNot AvailableView Spectrum(38.5,0.001001001);(44.0,0.001001001);(58.3,0.0500500501);(63.2,0.003003003);(68.9,0.001001001);(69.9,0.008008008);(72.1,0.0590590591);(73.0,0.001001001);(76.9,0.003003003);(80.9,0.001001001);(81.4,0.001001001);(84.2,0.3613613614);(87.3,0.006006006);(95.2,0.001001001);(98.2,0.004004004);(104.8,0.001001001);(110.0,0.001001001);(112.2,1.0);(115.4,0.001001001);(116.5,0.001001001);(120.6,0.001001001);(127.3,0.001001001);(128.9,0.0910910911);(132.9,0.001001001);(158.3,0.001001001);(175.1,0.001001001);(185.1,0.001001001)
LC-MS/MSLC-ESI-QQ (API3000, Applied Biosystems)PositiveNot AvailableView Spectrum(29.8,0.001001001);(41.9,0.001001001);(43.1,0.001001001);(44.1,0.002002002);(55.2,0.005005005);(56.3,0.002002002);(58.1,0.0950950951);(62.8,0.001001001);(66.6,0.001001001);(68.8,0.001001001);(70.1,0.034034034);(72.1,0.0680680681);(76.7,0.001001001);(83.3,0.001001001);(84.2,1.0);(87.0,0.003003003);(98.2,0.007007007);(110.3,0.003003003);(112.3,0.4414414414);(129.4,0.005005005);(142.4,0.001001001)
LC-MS/MSLC-ESI-QQ (API3000, Applied Biosystems)PositiveNot AvailableView Spectrum(41.0,0.004004004);(44.2,0.003003003);(55.1,0.022022022);(56.3,0.008008008);(58.3,0.0810810811);(66.8,0.002002002);(67.9,0.001001001);(69.9,0.03003003);(72.0,0.049049049);(81.4,0.001001001);(82.1,0.003003003);(84.2,1.0);(87.4,0.001001001);(97.4,0.001001001);(98.2,0.004004004);(112.2,0.0770770771);(143.3,0.001001001)
LC-MS/MSLC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies)PositiveNot AvailableView Spectrum(58.2,0.002002002);(70.2,0.001001001);(72.2,0.006006006);(75.2,0.001001001);(84.1,0.011011011);(98.1,0.001001001);(111.0,0.001001001);(112.1,0.001001001);(112.1,0.2332332332);(113.2,0.001001001);(115.1,0.001001001);(119.1,0.001001001);(120.8,0.001001001);(127.2,0.001001001);(128.2,0.001001001);(129.1,1.0);(129.1,0.001001001);(129.8,0.001001001);(130.6,0.001001001);(132.2,0.003003003);(133.0,0.001001001);(134.0,0.001001001);(135.0,0.001001001);(136.9,0.001001001);(143.1,0.001001001);(143.8,0.001001001);(145.1,0.001001001);(146.1,0.001001001);(156.1,0.001001001);(157.1,0.001001001);(159.1,0.001001001);(160.1,0.001001001);(161.2,0.001001001);(166.9,0.001001001);(170.1,0.001001001);(171.0,0.001001001);(174.2,0.001001001);(175.0,0.001001001);(180.8,0.001001001);(185.0,0.001001001);(186.2,0.001001001);(187.3,0.001001001);(189.1,0.001001001);(203.1,0.001001001);(204.2,0.001001001);(227.2,0.001001001);(228.1,0.001001001)
LC-MS/MSLC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies)PositiveNot AvailableView Spectrum(58.2,0.016016016);(72.2,0.023023023);(84.2,0.009009009);(98.3,0.001001001);(110.0,0.001001001);(111.4,0.001001001);(112.1,1.0);(113.1,0.003003003);(116.7,0.001001001);(117.6,0.001001001);(119.0,0.001001001);(129.1,0.024024024);(130.1,0.001001001)
LC-MS/MSLC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies)PositiveNot AvailableView Spectrum(70.2,0.0800800801);(84.1,1.0);(85.1,0.0700700701);(112.1,0.6156156156);(113.1,0.1421421421)
LC-MS/MSLinear Ion TrapnegativeNot AvailableView Spectrum(58.84918,1.422886);(72.919798,0.091158);(82.905293,0.240607);(84.902698,0.150418);(86.918042,0.291795);(88.945754,0.238608);(94.941058,0.25061);(96.925827,0.320496);(98.911705,0.228167);(100.833335,0.345067);(100.9522,0.397341);(102.917978,0.097505);(110.946109,0.411016);(112.956865,1.141957);(114.934814,0.158066);(115.981372,0.11939);(116.93048,0.338548);(118.899774,0.305855);(120.96995,0.263662);(125.020985,5.991479);(126.995008,1.743116);(128.962133,4.997168);(130.02449,0.176035);(130.927289,0.215585);(132.906205,0.228452);(136.985251,0.264514);(139.032259,16.289214);(140.062464,1.181527);(141.021351,0.578722);(142.994783,0.998579);(144.102336,0.341963);(144.966827,0.17429);(153.001257,0.127645);(155.079743,2.852822);(156.074081,0.452306);(157.003724,17.309663);(158.006733,0.276218);(158.982181,0.6058);(165.041895,0.384486);(169.030806,3.259451);(170.12697,1.070253);(171.081974,2.198024);(172.033341,0.856647);(173.012707,1.660907);(174.014393,0.092963);(178.505857,0.132023);(179.000004,0.215767);(181.036192,0.320546);(182.109846,0.757711);(183.048619,18.109188);(184.092292,0.527912);(185.021054,0.133449);(186.011542,0.370696);(186.978777,0.163992);(201.029677,0.280246)
LC-MS/MSLinear Ion TrapnegativeNot AvailableView Spectrum(58.901988,1.375381);(72.951159,0.177229);(80.966141,0.16759);(82.981418,0.362271);(86.960047,0.313982);(88.940317,0.201556);(94.991165,0.336832);(96.96901,0.491801);(98.950641,0.375696);(100.983156,0.506001);(110.991583,0.795888);(112.961321,1.601524);(114.9519,0.165547);(116.946357,0.410603);(118.884288,0.236909);(120.994069,0.470443);(125.035991,6.251182);(127.022568,2.001078);(128.964636,5.852981);(130.006672,0.164733);(130.996773,0.21133);(134.000151,0.236091);(137.011188,0.320789);(139.057179,22.671138);(140.095191,1.136559);(141.020376,0.758821);(143.018927,1.153711);(144.073739,0.167243);(144.928659,0.174236);(153.017523,0.170027);(155.088515,4.196012);(156.134768,0.372812);(157.019568,23.911904);(158.014001,0.402426);(159.030517,0.917242);(165.070642,0.564683);(169.051946,3.638969);(170.132282,0.753654);(171.073374,2.096381);(172.076634,0.922265);(173.046605,3.039929);(178.666671,0.171785);(179.031682,0.279326);(181.057982,0.206333);(182.112897,0.814535);(183.062484,26.485508);(184.086248,0.511051);(185.06088,0.172852);(186.056983,0.578302);(186.991524,0.341099);(192.04395,0.236727);(201.051243,0.253653)
LC-MS/MSLinear Ion TrapnegativeNot AvailableView Spectrum(58.899918,1.462837);(72.833334,0.18734);(82.99901,0.500526);(86.928303,0.374971);(88.948821,0.398301);(94.955128,0.360422);(96.975294,0.532443);(98.962353,0.656338);(100.96567,0.602223);(111.010568,1.009769);(112.969115,1.839783);(114.946809,0.273943);(116.914756,0.287939);(118.913997,0.289228);(120.944897,0.254138);(125.046536,7.045014);(127.02478,2.642771);(128.959339,11.112613);(130.955431,0.197891);(132.915911,0.320797);(134.083336,0.31017);(136.976104,0.391805);(139.053786,25.380922);(140.093125,1.025633);(141.04584,0.874592);(143.012341,1.16579);(144.962114,0.280054);(153.050589,0.206928);(155.105608,4.510151);(156.088065,0.441934);(157.026739,27.289901);(158.030926,0.626947);(159.01521,1.423934);(165.083146,0.723912);(169.055446,4.114279);(170.119392,0.420389);(171.073093,2.586829);(172.0398,0.710171);(173.050076,3.811565);(174.977315,0.210963);(178.567315,0.30506);(179.067544,0.339853);(181.068967,0.339851);(182.136937,0.761071);(183.061304,31.984719);(184.107298,0.550797);(185.068931,0.236412);(186.038028,0.877408);(187.04705,0.274734);(192.083338,0.335223);(201.058349,0.334369)
LC-MS/MSLC-ESI-QTOFpositiveNot AvailableView Spectrum(112.113,11.89685);(129.138,87.48853);(203.223,100.0)
LC-MS/MSLC-ESI-QTOFpositiveNot AvailableView Spectrum(58.066,6.54507);(72.081,5.55202);(84.081,16.65058);(112.113,100.0);(129.14,41.86925)
LC-MS/MSLC-ESI-QTOFpositiveNot AvailableView Spectrum(58.066,17.41381);(70.066,3.45674);(72.081,9.41099);(84.081,100.0);(112.114,99.78622);(129.139,3.42142)
LC-MS/MSLC-ESI-QTOFpositiveNot AvailableView Spectrum(41.04,0.45561);(42.035,1.34437);(55.055,1.97324);(56.05,1.03234);(58.066,11.26993);(67.056,0.25668);(70.066,3.63606);(72.081,5.62775);(84.081,100.0);(98.097,0.53582);(112.114,20.634)
LC-MS/MSLC-ESI-QQpositiveNot AvailableView Spectrum(63.1,0.0845);(68.9,0.015844);(72.0,0.026406);(72.8,0.0845);(74.1,0.029047);(76.6,0.047531);(83.1,1.029839);(84.4,0.036969);(87.2,0.340639);(98.8,0.013203);(101.2,0.029047);(106.8,0.013203);(109.3,0.073937);(112.0,0.744653);(113.0,0.036969);(113.9,0.039609);(114.5,0.007922);(120.8,0.319514);(126.2,0.050172);(127.3,0.031687);(128.4,0.015844);(129.2,6.202799);(139.0,0.058093);(139.4,0.010562);(142.8,0.132031);(144.8,0.250858);(153.0,0.010562);(168.0,0.026406);(170.8,0.158437);(185.1,0.0845);(186.0,0.364405);(203.4,100.0)
LC-MS/MSLC-ESI-QQpositiveNot AvailableView Spectrum(47.1,0.029676);(58.1,0.749314);(62.8,0.630611);(69.2,0.074189);(71.3,0.066771);(72.0,2.196009);(72.9,0.118703);(74.9,0.103865);(76.9,0.549002);(83.4,0.689962);(84.4,3.642703);(87.3,0.816084);(88.4,0.066771);(97.9,0.103865);(98.3,0.022257);(99.3,0.044514);(101.7,0.051933);(104.8,0.222568);(109.3,0.118703);(112.2,72.186364);(115.0,0.118703);(120.8,0.126122);(122.3,0.022257);(126.3,0.037095);(126.9,0.126122);(129.1,100.0);(131.8,0.037095);(132.3,0.096446);(143.3,0.059352);(157.0,0.037095);(158.4,0.029676);(168.2,0.059352);(170.7,0.051933);(186.0,0.289339);(203.4,15.535277)
LC-MS/MSLC-ESI-QQpositiveNot AvailableView Spectrum(38.5,0.050758);(44.0,0.06526);(58.3,5.017765);(63.2,0.282793);(68.9,0.079762);(69.9,0.775868);(72.1,5.858893);(73.0,0.094264);(76.9,0.26104);(80.9,0.043507);(81.4,0.021753);(84.2,36.110507);(87.3,0.565586);(95.2,0.029004);(98.2,0.369806);(104.8,0.029004);(110.0,0.050758);(112.2,100.0);(115.4,0.079762);(116.5,0.036256);(120.6,0.014502);(127.3,0.123269);(128.9,9.063882);(132.9,0.021753);(158.3,0.058009);(175.1,0.087013);(185.1,0.021753)
LC-MS/MSLC-ESI-QQpositiveNot AvailableView Spectrum(29.8,0.044558);(41.9,0.111396);(43.1,0.077977);(44.1,0.189373);(55.2,0.490141);(56.3,0.222792);(58.1,9.468642);(62.8,0.100256);(66.6,0.111396);(68.8,0.122535);(70.1,3.397572);(72.1,6.850841);(76.7,0.033419);(83.3,0.066837);(84.2,100.0);(87.0,0.345327);(98.2,0.679514);(110.3,0.278489);(112.3,44.112733);(129.4,0.52356);(142.4,0.066837)
LC-MS/MSLC-ESI-QQpositiveNot AvailableView Spectrum(41.0,0.403818);(44.2,0.256975);(55.1,2.165932);(56.3,0.75257);(58.3,8.094714);(66.8,0.165198);(67.9,0.128488);(69.9,2.973568);(72.0,4.919236);(81.4,0.110132);(82.1,0.312041);(84.2,100.0);(87.4,0.146843);(97.4,0.128488);(98.2,0.422173);(112.2,7.709251);(143.3,0.036711)
LC-MS/MSLC-ESI-ITpositiveNot AvailableView Spectrum(58.2,0.230074);(70.2,0.028798);(72.2,0.589812);(75.2,0.002543);(84.1,1.12714);(98.1,0.003896);(111.0,0.006828);(112.1,23.287131);(113.2,0.030963);(115.1,0.070173);(119.1,0.026583);(120.8,0.039284);(127.2,0.004869);(128.2,0.005559);(129.1,100.0);(129.8,0.007809);(130.6,0.014331);(132.2,0.256492);(133.0,0.025428);(134.0,0.011736);(135.0,0.015983);(136.9,0.003682);(143.1,0.020314);(143.8,0.002794);(145.1,0.008445);(146.1,0.005921);(156.1,0.011399);(157.1,0.004481);(159.1,0.007098);(160.1,0.04113);(161.2,0.100239);(166.9,0.010576);(170.1,0.027566);(171.0,0.038621);(174.2,0.03828);(175.0,0.018269);(180.8,0.05496);(185.0,0.076034);(186.2,0.044832);(187.3,0.04319);(189.1,0.037349);(203.1,0.146434);(204.2,0.028771);(227.2,0.007962);(228.1,0.01725)
LC-MS/MSLC-ESI-ITFTpositiveNot AvailableView Spectrum(58.047447,4.357466);(79.588593,0.356145);(85.037842,8.108199);(93.466629,100.0);(94.299683,0.06924);(111.99147,0.455515);(129.147446,0.469841);(146.205734,6.623096);(158.182693,0.060959);(186.334061,0.341906)
LC-MS/MSLC-ESI-ITFTpositiveNot AvailableView Spectrum(58.028908,4.663899);(71.990379,63.991633);(74.995071,26.031861);(83.620499,0.095771);(89.087219,0.082354);(101.121841,0.067006);(102.044037,0.126855);(108.167145,0.367137);(112.070877,22.054333);(114.15773,0.162715);(124.964874,0.110271);(125.608231,0.09358);(129.089188,100.0);(134.58226,0.062955);(137.425156,2.328575)
LC-MS/MSLC-ESI-ITFTpositiveNot AvailableView Spectrum(72.091385,0.22139);(83.998245,0.239419);(112.129868,12.784066);(129.10498,100.0)
LC-MS/MSLC-ESI-ITFTpositiveNot AvailableView Spectrum(57.992393,4.657601);(79.57885,0.408604);(85.126419,8.544564);(93.528397,100.0);(94.38472,0.138962);(112.087723,0.208942);(129.106369,0.76118);(146.142746,6.305586);(186.258179,0.309605)
LC-MS/MSLC-ESI-ITFTpositiveNot AvailableView Spectrum(57.982933,1.519877);(72.090401,3.256449);(84.073647,0.773697);(112.029327,100.0)
LC-MS/MSLC-ESI-ITFTpositiveNot AvailableView Spectrum(72.115952,0.274472);(84.102036,0.290878);(112.102722,12.792966);(129.127045,100.0)
LC-MS/MSLinear Ion TrappositiveNot AvailableView Spectrum(84.73687,0.673728);(113.022471,44.20745);(114.500002,5.217836);(115.083335,5.723696);(129.294359,100.0);(130.250002,10.441886);(132.249967,0.766566);(203.408782,64.131946);(204.293275,99.925492)
LC-MS/MSLinear Ion TrappositiveNot AvailableView Spectrum(84.726664,0.67759);(113.017725,44.476005);(114.500002,5.170619);(115.083335,5.671919);(129.296517,100.0);(130.250002,10.177272);(132.246125,0.782417);(203.409849,71.718014);(204.297949,99.912797)
LC-MS/MSLinear Ion TrappositiveNot AvailableView Spectrum(84.728606,0.679175);(113.023031,45.196252);(114.500002,5.180293);(115.083335,5.570571);(129.289324,100.0);(130.250002,10.556388);(132.25313,0.786229);(203.421111,73.599248);(204.295289,99.885401)
LC-MS/MSLinear Ion TrappositiveNot AvailableView Spectrum(112.0348,11.004236);(129.108276,100.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(38.90584,1.5);(42.03291,8.2);(55.05323,9.1);(58.06497,2.0);(70.06463,4.3);(72.08116,8.4);(73.12438,1.7);(82.06459,10.3);(84.08059,100.0);(85.08381,4.9);(98.05882,2.9);(103.09524,2.7);(112.11159,14.7);(120.05489,9.7);(128.0649,3.1);(160.07382,2.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(41.0397,1.37);(42.0349,6.98);(55.0551,6.88);(56.0502,2.47);(58.066,14.52);(70.0656,2.99);(72.0816,4.6);(84.0813,100.0);(112.1118,11.32)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(58.066,14.62);(70.0658,1.22);(72.0815,6.65);(84.0812,36.75);(112.112,100.0);(129.1383,18.51)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(58.06507,34.5);(72.08032,15.5);(84.08049,52.6);(110.07364,1.6);(112.11173,100.0);(116.04799,4.8);(129.13958,29.5);(133.09006,1.7);(136.08926,3.5);(154.08496,4.6);(158.11946,4.1);(162.39081,1.9);(163.10923,8.1);(203.17938,6.6)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(58.06588,1.91);(72.08177,1.82);(84.08115,2.61);(112.1126,60.98);(129.13821,100.0);(203.22327,12.39)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(42.035,1.2);(55.055,1.8);(58.066,11.11);(70.066,3.5);(72.081,5.51);(84.081,100.0);(112.114,20.52)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(44.05006,1.9);(58.06455,3.4);(73.08292,2.4);(84.08004,14.0);(86.09603,2.9);(92.06937,1.2);(99.04176,2.4);(102.09045,2.3);(112.11236,49.7);(129.13956,100.0);(132.10467,1.8);(159.10844,3.8);(203.22519,20.6)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(34.96414,1.2);(40.68271,1.6);(51.73658,1.7);(72.09437,15.3);(84.08285,13.8);(95.06135,9.2);(112.1139,54.4);(112.81471,2.1);(129.13919,96.6);(129.93165,2.5);(150.09502,10.4);(161.0589,7.8);(167.12615,11.0);(185.05774,8.9);(203.22349,100.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(58.06536,2.5);(58.99518,1.4);(84.08142,14.5);(112.11287,55.5);(129.13954,100.0);(203.2246,33.1)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(112.113,11.9);(129.138,87.49);(203.223,100.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(58.066,6.55);(72.081,5.55);(84.081,16.65);(112.113,100.0);(129.14,41.87)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(58.06554,26.2);(70.06534,1.5);(72.08084,8.2);(84.08143,47.0);(112.11309,100.0);(129.13954,24.3);(166.96077,1.1)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(40.02139,11.0);(41.04079,6.5);(42.03494,9.1);(44.0539,3.7);(55.05747,14.4);(58.06834,13.2);(67.02938,8.4);(70.0682,4.9);(72.09284,7.1);(84.08349,100.0);(85.04089,5.8);(91.05483,13.1);(112.11751,5.7);(131.11466,1.2);(133.10001,10.0);(201.81426,1.4)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(42.035,1.34);(55.055,1.97);(56.05,1.03);(58.066,11.27);(70.066,3.64);(72.081,5.63);(84.081,100.0);(112.114,20.63)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(58.066,17.41);(70.066,3.46);(72.081,9.41);(84.081,100.0);(112.114,99.79);(129.139,3.42)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(58.06651,25.3);(72.08566,2.9);(84.08278,15.0);(85.02864,6.3);(98.06027,10.1);(102.10879,3.3);(112.11203,100.0);(112.61552,1.8);(126.10238,1.4);(129.15265,19.7);(144.06341,3.5);(145.07363,5.5);(158.0959,7.8);(163.09829,1.9);(167.10339,5.7);(185.06693,2.3);(203.14436,5.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(41.03854,2.3);(42.03331,6.9);(55.05471,8.8);(56.04971,4.7);(58.06538,25.7);(67.05245,1.1);(70.06552,5.0);(72.08114,4.9);(84.08131,100.0);(112.11256,15.7)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(30.0313,2.82);(41.0377,1.67);(42.0326,22.52);(43.0535,2.09);(44.048,1.23);(55.0534,23.38);(56.0488,3.51);(57.0691,3.03);(58.0649,19.85);(70.0651,4.32);(72.0793,5.54);(84.0811,100.0);(112.1107,8.93);(120.9543,3.29)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(58.0661,3.59);(72.0813,2.5);(84.0813,7.38);(112.1122,52.83);(129.1385,100.0);(203.2226,29.19)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(41.03899,2.0);(42.03384,15.4);(44.99135,1.6);(55.05418,5.9);(58.06572,18.2);(70.06608,2.4);(72.08124,4.4);(82.0648,1.3);(84.08133,100.0);(98.09712,1.2);(112.11336,15.4)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(58.06566,23.2);(68.94355,1.8);(72.08122,3.5);(75.09295,1.8);(84.08173,41.0);(112.11258,100.0);(113.11284,1.6);(114.05328,1.5);(115.94007,2.3);(129.13989,23.7)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(72.0825,2.01);(84.0812,7.23);(112.1122,33.59);(129.1387,100.0);(203.2236,49.62)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(39.0208,2.13);(42.033,2.75);(44.0487,2.87);(55.0527,4.74);(58.0647,31.77);(70.0656,5.25);(72.0805,7.42);(84.0804,93.32);(112.1117,100.0);(129.1383,14.56)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(58.06589,4.0);(72.07996,2.0);(84.08017,5.8);(112.11288,31.8);(129.13945,100.0);(184.94974,1.1);(203.22396,21.5)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(41.03912516,1.911045312);(43.05477522,0.088627765);(44.05002419,0.3904288849);(46.06567426,0.0795792983);(55.05477522,0.0839467385);(56.05002419,0.1845512997);(58.06567426,7.372792903);(60.08132432,0.276303545);(70.06567426,0.1099880831);(72.08132432,0.1708882803);(73.07657329,0.6105543534);(75.09222335,1.251271497);(87.09222335,0.3667389965);(89.10787342,0.0932166154);(98.09697438,0.1207239717);(101.1078734,0.2718609431);(103.1235235,0.0869620774);(112.1126244,1.700298894);(115.1235235,0.2664799137);(127.1235235,0.1959688148);(129.1391735,7.71836683);(131.1548236,0.2814828683);(144.1500726,0.5396727378);(146.1657226,1.040853726);(155.1548236,0.1528676627);(158.1657226,0.1196549258);(169.1704737,5.862067778);(172.1813727,0.4844742358);(174.1970228,0.1835433199);(186.1970228,27.44525082);(203.2235719,40.53953691)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(30.03437413,0.6864669823);(41.03912516,14.23339873);(43.05477522,0.4983163391);(44.05002419,1.372039327);(46.06567426,0.5160562484);(55.05477522,3.170101018);(56.05002419,0.3988555991);(57.07042529,0.3667692608);(58.06567426,17.81232331);(70.06567426,0.9998185116);(72.08132432,1.1233095);(73.07657329,0.3699620313);(75.09222335,1.708761587);(84.08132432,0.3342626484);(87.09222335,1.632595455);(89.10787342,0.5023417818);(98.09697438,0.4709078235);(112.1126244,9.16832315);(114.1282745,0.3825481095);(129.1391735,13.66325688);(131.1548236,0.3260351883);(141.1391735,0.4238773454);(146.1657226,1.099678559);(155.1548236,0.3745438598);(158.1657226,0.7860983126);(160.1813727,0.3420327964);(169.1704737,6.114023963);(172.1813727,0.477130933);(174.1970228,0.6093471699);(186.1970228,11.15458712);(203.2235719,8.882230453)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(27.0234751,1.790843052);(41.03912516,22.70391223);(42.03437413,0.5846272627);(43.05477522,1.45718509);(44.05002419,3.600267603);(46.06567426,0.8409924565);(55.05477522,2.192132446);(56.05002419,3.174908137);(57.07042529,0.8179727875);(58.06567426,26.67377789);(60.08132432,0.4893798036);(70.06567426,1.806463819);(72.08132432,3.492777481);(73.07657329,1.734695663);(74.09697438,0.4766691617);(75.09222335,1.862681983);(84.08132432,1.14076789);(86.09697438,0.9475322828);(87.09222335,2.278128096);(98.09697438,2.293720251);(100.1126244,0.6789256781);(101.1078734,0.6330890309);(112.1126244,4.483147739);(115.1235235,1.011178712);(127.1235235,1.045155168);(129.1391735,7.829227096);(144.1500726,0.5502375775);(146.1657226,0.4902523399);(155.1548236,0.4990148024);(169.1704737,1.506350408);(186.1970228,0.9139860634)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(16.01872406,1.407347343);(27.0234751,0.0164026872);(28.01872406,0.4378654432);(30.03437413,0.1809773353);(41.03912516,0.0087379263);(42.03437413,0.3030458297);(44.05002419,0.7406869667);(56.05002419,0.6161967018);(58.06567426,0.2901758825);(70.06567426,0.0162342401);(71.06092322,0.1254100885);(72.08132432,0.0125156126);(73.07657329,2.969946951);(85.07657329,0.0597526408);(87.09222335,0.1248651298);(98.09697438,0.007547755);(99.09222335,0.1330491543);(101.1078734,0.1342030583);(113.1078734,0.1297350742);(115.1235235,0.2712396594);(127.1235235,0.6080875873);(129.1391735,0.2878304812);(142.1344225,0.1238450355);(144.1500726,2.835658411);(155.1548236,0.0422436521);(156.1500726,0.1620747295);(158.1657226,0.1137146417);(170.1657226,0.4710687842);(172.1813727,1.35950975);(184.1813727,0.961908893);(201.2079218,85.04812256)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(16.01872406,1.489149622);(27.0234751,0.0300861007);(28.01872406,3.661920508);(30.03437413,1.217998175);(41.03912516,0.0202696449);(42.03437413,0.8327753754);(44.05002419,1.486136779);(56.05002419,1.471355857);(58.06567426,0.7423137169);(70.06567426,0.078977997);(71.06092322,0.8861336889);(73.07657329,7.891111382);(85.07657329,0.727852799);(87.09222335,0.9122776162);(98.09697438,0.0190590411);(99.09222335,0.5320764839);(101.1078734,0.6082597383);(113.1078734,0.5446366559);(115.1235235,0.7704137752);(127.1235235,1.417843265);(129.1391735,0.7024784644);(142.1344225,0.8452556916);(144.1500726,6.805991212);(155.1548236,0.0678040499);(156.1500726,1.477261288);(158.1657226,0.8993716932);(167.1548236,0.0173242327);(170.1657226,0.6015724588);(172.1813727,2.289162511);(184.1813727,2.60378792);(201.2079218,58.34934226)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(16.01872406,1.861668612);(28.01872406,3.047649587);(30.03437413,0.6226475459);(39.0234751,0.7803184499);(41.03912516,0.7028520792);(42.03437413,7.037160251);(44.05002419,5.383163488);(54.03437413,0.7172437793);(56.05002419,13.75569588);(58.06567426,1.684679084);(70.06567426,2.148781189);(71.06092322,2.105998629);(73.07657329,26.59523275);(84.08132432,0.5302088514);(85.07657329,3.99885772);(87.09222335,2.514304203);(99.09222335,1.594969248);(101.1078734,1.080855202);(113.1078734,2.039458993);(115.1235235,1.340103934);(127.1235235,5.82668105);(129.1391735,0.9624486094);(142.1344225,0.819550386);(144.1500726,6.718170235);(155.1548236,0.5836335886);(156.1500726,0.5867423043);(158.1657226,0.9050221371);(170.1657226,0.806714978);(172.1813727,0.8177846517);(184.1813727,1.332322236);(201.2079218,1.099080338)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(201.20847,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(201.20847,100.0)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(42.03492,35.93);(44.05057,29.82);(58.06622,21.13);(71.06147,57.2);(72.08187,31.18);(73.07712,27.8);(83.06147,43.14);(85.07712,48.13);(85.07712,48.13);(87.09277,93.53);(99.09277,48.1);(99.09277,48.1);(115.12407,27.12);(115.12407,27.12);(142.13497,85.62);(144.15062,100.0);(201.20847,48.82)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(112.11208,12.25);(129.13862,47.79);(129.13862,47.79);(203.22302,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(58.06513,14.48);(58.06513,14.48);(72.08078,11.98);(72.08078,11.98);(72.08078,11.98);(84.08078,11.14);(84.08078,11.14);(112.11208,100.0);(129.13862,90.62);(129.13862,90.62);(186.19647,22.41);(203.22302,9.66)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(43.05423,8.92);(44.04948,13.85);(44.04948,13.85);(55.05423,9.94);(56.04948,10.9);(56.04948,10.9);(58.06513,44.91);(58.06513,44.91);(70.06513,6.97);(70.06513,6.97);(72.08078,9.3);(72.08078,9.3);(72.08078,9.3);(84.08078,100.0);(84.08078,100.0);(86.09643,7.7);(86.09643,7.7);(87.09167,8.79);(98.09643,8.42);(98.09643,8.42);(112.11208,30.71);(127.12297,10.0);(127.12297,10.0);(129.13862,38.59);(129.13862,38.59)

Food Sources

NameGroup
BarleyCereals and cereal products PublicationsShow
Jerusalem artichokeVegetables, Tubers PublicationsShow
LentilsPulses and beans PublicationsShow
OatCereals and cereal products PublicationsShow
Radish, JapaneseVegetables, Root vegetables PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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