PhytoHub: Showing entry for Lysine

Lysine

Identification

PhytoHub ID

PHUB002354

Name

Lysine

Systematic Name

(2S)-2,6-diaminohexanoic acid

Synonyms

L Lysine
Lysine Acetate
Lysine Hydrochloride

CAS Number

56-87-1

Average Mass

146.19

Monoisotopic Mass

146.105527699

Chemical Formula

C₆H₁₄N₂O₂

IUPAC Name

(2S)-2,6-diaminohexanoic acid

InChI Key

KDXKERNSBIXSRK-YFKPBYRVSA-N

InChI Identifier

InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1

SMILES

[H][C@](N)(CCCCN)C(O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.05e+02 g/l
LogS (ALOGPS): -0.14
LogP (ALOGPS): -3.76
Hydrogen Acceptors: 4
Hydrogen Donors: 3
Rotatable Bond Count: 5
Polar Surface Area: 89.34
Refractivity: 37.8095
Polarizability: 15.876127634432189
Formal Charge: 0
Physiological Charge: 1
pKa (strongest basic): 10.28806162304154
pKa (strongest acidic): 2.7382862451336982
Number of Rings: 0
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

PubChem: 5962

Taxonomy as Food Phytochemical

Family: N-containing compounds
Class: Amino acids
Sub-class: Not Available

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Carboxylic acids and derivatives
Super-class: Organic acids and derivatives
Sub-class: Amino acids, peptides, and analogues
Direct Parent Name: L-alpha-amino acids
Alternative Parent Names: ["Amino acids", "Amino fatty acids", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Medium-chain fatty acids", "Monoalkylamines", "Monocarboxylic acids and derivatives", "Organic oxides", "Organopnictogen compounds"]
External Descriptor Annotations: ["Common amino acids", "L-alpha-amino acid", "aspartate family amino acid", "lysine", "proteinogenic amino acid"]
Substituent Names: ["Aliphatic acyclic compound", "Amine", "Amino acid", "Amino fatty acid", "Carbonyl group", "Carboxylic acid", "Fatty acid", "Fatty acyl", "Hydrocarbon derivative", "L-alpha-amino acid", "Medium-chain fatty acid", "Monocarboxylic acid or derivatives", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Primary aliphatic amine", "Primary amine"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum	(82.0,0.0730730731);(83.0,0.016016016);(84.0,0.2822822823);(85.0,0.033033033);(86.0,0.2352352352);(87.0,0.03003003);(88.0,0.0520520521);(89.0,0.007007007);(90.0,0.004004004);(91.0,0.002002002);(92.0,0.001001001);(93.0,0.001001001);(94.0,0.014014014);(95.0,0.003003003);(96.0,0.002002002);(97.0,0.006006006);(98.0,0.012012012);(99.0,0.011011011);(100.0,0.1251251251);(101.0,0.023023023);(102.0,0.0500500501);(103.0,0.02002002);(104.0,0.004004004);(105.0,0.001001001);(107.0,0.001001001);(109.0,0.001001001);(110.0,0.006006006);(111.0,0.003003003);(112.0,0.024024024);(113.0,0.01001001);(114.0,0.039039039);(115.0,0.019019019);(116.0,0.02002002);(117.0,0.021021021);(118.0,0.005005005);(119.0,0.003003003);(124.0,0.002002002);(125.0,0.001001001);(126.0,0.007007007);(127.0,0.003003003);(128.0,0.0600600601);(129.0,0.015015015);(130.0,0.0640640641);(131.0,0.03003003);(132.0,0.018018018);(133.0,0.017017017);(134.0,0.003003003);(135.0,0.001001001);(138.0,0.001001001);(139.0,0.001001001);(140.0,0.009009009);(141.0,0.003003003);(142.0,0.023023023);(143.0,0.005005005);(144.0,0.011011011);(145.0,0.003003003);(146.0,0.031031031);(147.0,0.0560560561);(148.0,0.016016016);(149.0,0.006006006);(150.0,0.002002002);(151.0,0.001001001);(154.0,0.006006006);(155.0,0.005005005);(156.0,0.1351351351);(157.0,0.022022022);(158.0,0.016016016);(159.0,0.003003003);(160.0,0.005005005);(161.0,0.002002002);(162.0,0.003003003);(166.0,0.004004004);(167.0,0.005005005);(168.0,0.033033033);(169.0,0.006006006);(170.0,0.006006006);(171.0,0.002002002);(172.0,0.021021021);(173.0,0.006006006);(174.0,1.0);(175.0,0.1761761762);(176.0,0.0780780781);(177.0,0.009009009);(178.0,0.001001001);(182.0,0.001001001);(183.0,0.003003003);(184.0,0.007007007);(185.0,0.002002002);(186.0,0.012012012);(187.0,0.003003003);(188.0,0.004004004);(189.0,0.001001001);(190.0,0.001001001);(198.0,0.001001001);(199.0,0.002002002);(200.0,0.1501501502);(201.0,0.03003003);(202.0,0.011011011);(203.0,0.001001001);(204.0,0.001001001);(214.0,0.002002002);(215.0,0.001001001);(216.0,0.005005005);(217.0,0.001001001);(218.0,0.001001001);(227.0,0.001001001);(228.0,0.001001001);(229.0,0.002002002);(230.0,0.02002002);(231.0,0.006006006);(232.0,0.003003003);(242.0,0.001001001);(244.0,0.001001001);(245.0,0.001001001);(246.0,0.001001001);(255.0,0.001001001);(257.0,0.003003003);(258.0,0.034034034);(259.0,0.008008008);(260.0,0.003003003);(289.0,0.004004004);(290.0,0.001001001);(317.0,0.001001001);(347.0,0.002002002);(361.0,0.001001001);(362.0,0.01001001);(363.0,0.003003003);(364.0,0.001001001)
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum	(85.0,0.034034034);(86.0,0.3223223223);(87.0,0.044044044);(88.0,0.1531531532);(89.0,0.019019019);(90.0,0.011011011);(91.0,0.001001001);(92.0,0.004004004);(93.0,0.003003003);(94.0,0.013013013);(95.0,0.004004004);(96.0,0.005005005);(97.0,0.009009009);(98.0,0.031031031);(99.0,0.023023023);(100.0,0.3223223223);(101.0,0.0510510511);(102.0,0.0970970971);(103.0,0.042042042);(104.0,0.009009009);(105.0,0.004004004);(108.0,0.002002002);(109.0,0.002002002);(110.0,0.009009009);(111.0,0.006006006);(112.0,0.0770770771);(113.0,0.024024024);(114.0,0.0890890891);(115.0,0.1171171171);(116.0,0.045045045);(117.0,0.0570570571);(118.0,0.014014014);(119.0,0.013013013);(120.0,0.002002002);(121.0,0.001001001);(123.0,0.002002002);(124.0,0.009009009);(125.0,0.003003003);(126.0,0.034034034);(127.0,0.011011011);(128.0,0.3523523524);(129.0,0.0600600601);(130.0,0.1341341341);(131.0,0.0800800801);(132.0,0.0560560561);(133.0,0.0760760761);(134.0,0.015015015);(135.0,0.006006006);(136.0,0.001001001);(138.0,0.008008008);(139.0,0.005005005);(140.0,0.0670670671);(141.0,0.016016016);(142.0,0.048048048);(143.0,0.013013013);(144.0,0.016016016);(145.0,0.007007007);(146.0,0.0780780781);(147.0,0.2442442442);(148.0,0.048048048);(149.0,0.025025025);(150.0,0.006006006);(151.0,0.016016016);(152.0,0.005005005);(153.0,0.002002002);(154.0,0.0730730731);(155.0,0.039039039);(156.0,1.0);(157.0,0.1551551552);(158.0,0.0680680681);(159.0,0.013013013);(160.0,0.026026026);(161.0,0.008008008);(162.0,0.006006006);(163.0,0.001001001);(164.0,0.004004004);(165.0,0.001001001);(166.0,0.015015015);(167.0,0.01001001);(168.0,0.014014014);(169.0,0.005005005);(170.0,0.013013013);(171.0,0.005005005);(172.0,0.04004004);(173.0,0.011011011);(174.0,0.8488488488);(175.0,0.1601601602);(176.0,0.0760760761);(177.0,0.011011011);(178.0,0.002002002);(181.0,0.001001001);(182.0,0.004004004);(183.0,0.002002002);(184.0,0.01001001);(185.0,0.005005005);(186.0,0.033033033);(187.0,0.01001001);(188.0,0.013013013);(189.0,0.009009009);(190.0,0.005005005);(191.0,0.019019019);(192.0,0.003003003);(193.0,0.001001001);(196.0,0.001001001);(198.0,0.004004004);(199.0,0.003003003);(200.0,0.0870870871);(201.0,0.02002002);(202.0,0.031031031);(203.0,0.009009009);(204.0,0.007007007);(205.0,0.002002002);(206.0,0.001001001);(207.0,0.001001001);(212.0,0.008008008);(213.0,0.01001001);(214.0,0.031031031);(215.0,0.014014014);(216.0,0.017017017);(217.0,0.01001001);(218.0,0.036036036);(219.0,0.016016016);(220.0,0.012012012);(221.0,0.005005005);(222.0,0.003003003);(223.0,0.001001001);(224.0,0.001001001);(225.0,0.001001001);(226.0,0.002002002);(227.0,0.005005005);(228.0,0.0580580581);(229.0,0.019019019);(230.0,0.1821821822);(231.0,0.041041041);(232.0,0.021021021);(233.0,0.004004004);(234.0,0.001001001);(235.0,0.001001001);(236.0,0.001001001);(239.0,0.003003003);(240.0,0.007007007);(241.0,0.003003003);(242.0,0.003003003);(243.0,0.004004004);(244.0,0.006006006);(245.0,0.002002002);(246.0,0.003003003);(247.0,0.001001001);(248.0,0.002002002);(249.0,0.001001001);(250.0,0.001001001);(252.0,0.001001001);(253.0,0.001001001);(254.0,0.002002002);(255.0,0.006006006);(256.0,0.004004004);(257.0,0.003003003);(258.0,0.007007007);(259.0,0.002002002);(260.0,0.004004004);(261.0,0.001001001);(262.0,0.001001001);(263.0,0.001001001);(271.0,0.001001001);(272.0,0.01001001);(273.0,0.012012012);(274.0,0.006006006);(275.0,0.002002002);(301.0,0.001001001);(302.0,0.002002002);(304.0,0.001001001);(305.0,0.001001001);(316.0,0.005005005);(317.0,0.1901901902);(318.0,0.0700700701);(319.0,0.031031031);(320.0,0.008008008);(321.0,0.001001001);(329.0,0.019019019);(330.0,0.009009009);(331.0,0.003003003);(332.0,0.001001001);(362.0,0.001001001);(391.0,0.003003003);(392.0,0.002002002);(393.0,0.001001001);(419.0,0.005005005);(420.0,0.002002002);(421.0,0.001001001);(433.0,0.002002002);(434.0,0.017017017);(435.0,0.01001001);(436.0,0.005005005);(437.0,0.001001001)
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum	(64.0,0.001001001);(67.0,0.048048048);(68.0,0.009009009);(69.0,0.008008008);(70.0,0.014014014);(71.0,0.047047047);(85.0,0.0780780781);(87.0,0.0690690691);(88.0,0.2442442442);(90.0,0.024024024);(94.0,0.026026026);(96.0,0.011011011);(97.0,0.019019019);(98.0,0.0700700701);(99.0,0.042042042);(101.0,0.009009009);(102.0,0.0520520521);(104.0,0.018018018);(105.0,0.01001001);(106.0,0.002002002);(107.0,0.003003003);(108.0,0.005005005);(109.0,0.004004004);(110.0,0.019019019);(111.0,0.012012012);(112.0,0.1021021021);(113.0,0.0590590591);(114.0,0.1541541542);(115.0,0.0860860861);(116.0,0.0990990991);(117.0,0.1021021021);(118.0,0.03003003);(119.0,0.028028028);(120.0,0.005005005);(121.0,0.003003003);(122.0,0.001001001);(123.0,0.005005005);(124.0,0.02002002);(125.0,0.006006006);(127.0,0.02002002);(128.0,0.4134134134);(129.0,0.1431431431);(131.0,0.1631631632);(132.0,0.1171171171);(133.0,0.1301301301);(134.0,0.031031031);(135.0,0.013013013);(136.0,0.004004004);(137.0,0.002002002);(138.0,0.016016016);(139.0,0.011011011);(140.0,0.1501501502);(141.0,0.031031031);(142.0,0.038038038);(143.0,0.026026026);(144.0,0.029029029);(145.0,0.013013013);(149.0,0.0510510511);(150.0,0.011011011);(151.0,0.038038038);(152.0,0.011011011);(153.0,0.004004004);(154.0,0.034034034);(155.0,0.002002002);(156.0,1.0);(157.0,0.2972972973);(158.0,0.1421421421);(159.0,0.021021021);(160.0,0.0510510511);(161.0,0.015015015);(163.0,0.004004004);(164.0,0.008008008);(165.0,0.002002002);(166.0,0.029029029);(167.0,0.017017017);(168.0,0.024024024);(169.0,0.008008008);(170.0,0.025025025);(171.0,0.009009009);(172.0,0.042042042);(173.0,0.022022022);(175.0,0.0850850851);(176.0,0.1871871872);(177.0,0.023023023);(178.0,0.004004004);(179.0,0.001001001);(180.0,0.001001001);(181.0,0.003003003);(182.0,0.008008008);(183.0,0.005005005);(184.0,0.018018018);(185.0,0.007007007);(186.0,0.0640640641);(188.0,0.025025025);(189.0,0.016016016);(190.0,0.01001001);(191.0,0.045045045);(192.0,0.008008008);(194.0,0.001001001);(196.0,0.002002002);(197.0,0.001001001);(198.0,0.008008008);(199.0,0.006006006);(201.0,0.045045045);(202.0,0.0750750751);(203.0,0.019019019);(206.0,0.003003003);(207.0,0.001001001);(210.0,0.001001001);(211.0,0.002002002);(212.0,0.017017017);(213.0,0.021021021);(214.0,0.0730730731);(215.0,0.034034034);(216.0,0.038038038);(217.0,0.023023023);(218.0,0.0890890891);(219.0,0.038038038);(221.0,0.011011011);(222.0,0.005005005);(223.0,0.003003003);(224.0,0.003003003);(225.0,0.003003003);(226.0,0.006006006);(227.0,0.009009009);(228.0,0.1491491491);(229.0,0.048048048);(230.0,0.2842842843);(231.0,0.1121121121);(232.0,0.0520520521);(233.0,0.01001001);(234.0,0.004004004);(235.0,0.002002002);(236.0,0.002002002);(238.0,0.003003003);(239.0,0.008008008);(241.0,0.007007007);(242.0,0.006006006);(243.0,0.009009009);(244.0,0.014014014);(245.0,0.006006006);(246.0,0.007007007);(247.0,0.003003003);(248.0,0.005005005);(249.0,0.003003003);(250.0,0.002002002);(251.0,0.002002002);(252.0,0.002002002);(253.0,0.003003003);(254.0,0.005005005);(255.0,0.013013013);(256.0,0.01001001);(257.0,0.006006006);(258.0,0.014014014);(259.0,0.005005005);(262.0,0.003003003);(263.0,0.003003003);(264.0,0.002002002);(265.0,0.002002002);(266.0,0.002002002);(267.0,0.002002002);(268.0,0.002002002);(269.0,0.002002002);(270.0,0.003003003);(271.0,0.004004004);(272.0,0.022022022);(273.0,0.03003003);(274.0,0.014014014);(276.0,0.002002002);(281.0,0.001001001);(287.0,0.001001001);(288.0,0.002002002);(291.0,0.001001001);(301.0,0.002002002);(302.0,0.004004004);(303.0,0.001001001);(304.0,0.005005005);(305.0,0.001001001);(313.0,0.001001001);(314.0,0.001001001);(315.0,0.002002002);(316.0,0.007007007);(317.0,0.2852852853);(318.0,0.1361361361);(319.0,0.0800800801);(320.0,0.018018018);(327.0,0.002002002);(328.0,0.001001001);(329.0,0.044044044);(330.0,0.019019019);(331.0,0.008008008);(332.0,0.002002002);(362.0,0.001001001);(391.0,0.007007007);(392.0,0.004004004);(393.0,0.002002002);(394.0,0.001001001);(419.0,0.015015015);(420.0,0.007007007);(421.0,0.003003003);(422.0,0.001001001);(433.0,0.006006006);(434.0,0.0500500501);(435.0,0.023023023);(436.0,0.011011011);(437.0,0.003003003)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.013);(71.0,0.008);(72.0,0.026);(76.0,0.009);(77.0,0.005);(80.0,0.003);(82.0,0.02);(83.0,0.006);(84.0,1.0);(85.0,0.068);(86.0,0.023);(87.0,0.008);(88.0,0.026);(89.0,0.005);(90.0,0.004);(94.0,0.005);(97.0,0.003);(98.0,0.011);(99.0,0.005);(100.0,0.079);(101.0,0.013);(102.0,0.13);(103.0,0.023);(104.0,0.008);(111.0,0.002);(112.0,0.009);(113.0,0.004);(114.0,0.021);(115.0,0.031);(116.0,0.012);(117.0,0.011);(118.0,0.004);(119.0,0.003);(126.0,0.005);(127.0,0.002);(128.0,0.057);(129.0,0.011);(130.0,0.03);(131.0,0.018);(132.0,0.014);(133.0,0.022);(134.0,0.004);(135.0,0.002);(139.0,0.001);(140.0,0.008);(141.0,0.004);(142.0,0.015);(143.0,0.01);(144.0,0.016);(145.0,0.003);(146.0,0.011);(154.0,0.012);(155.0,0.007);(156.0,0.237);(157.0,0.037);(158.0,0.016);(160.0,0.002);(162.0,0.008);(163.0,0.002);(167.0,0.009);(168.0,0.01);(169.0,0.002);(171.0,0.002);(172.0,0.003);(174.0,0.004);(182.0,0.001);(183.0,0.006);(184.0,0.002);(191.0,0.004);(214.0,0.002);(215.0,0.003);(216.0,0.002);(217.0,0.002);(218.0,0.012);(219.0,0.004);(230.0,0.041);(231.0,0.008);(232.0,0.004);(257.0,0.008);(258.0,0.015);(259.0,0.003);(362.0,0.018);(363.0,0.007);(364.0,0.003)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.022);(71.0,0.012);(72.0,0.031);(76.0,0.022);(77.0,0.016);(80.0,0.008);(81.0,0.01);(82.0,0.066);(83.0,0.037);(84.0,0.236);(85.0,0.03);(86.0,0.241);(87.0,0.025);(88.0,0.043);(90.0,0.005);(94.0,0.016);(95.0,0.004);(97.0,0.005);(98.0,0.012);(99.0,0.015);(100.0,0.134);(101.0,0.026);(102.0,0.044);(103.0,0.02);(104.0,0.004);(107.0,0.003);(110.0,0.006);(112.0,0.025);(113.0,0.011);(114.0,0.039);(115.0,0.018);(116.0,0.022);(117.0,0.024);(118.0,0.007);(119.0,0.006);(126.0,0.007);(127.0,0.004);(128.0,0.06);(129.0,0.02);(130.0,0.07);(131.0,0.04);(132.0,0.02);(133.0,0.024);(134.0,0.005);(140.0,0.011);(142.0,0.025);(143.0,0.015);(144.0,0.016);(145.0,0.006);(146.0,0.033);(154.0,0.011);(155.0,0.013);(156.0,0.19);(157.0,0.027);(158.0,0.018);(159.0,0.005);(160.0,0.01);(161.0,0.003);(162.0,0.005);(166.0,0.006);(167.0,0.009);(168.0,0.047);(169.0,0.009);(170.0,0.007);(171.0,0.007);(172.0,0.023);(174.0,1.0);(175.0,0.181);(176.0,0.081);(177.0,0.009);(183.0,0.008);(184.0,0.007);(186.0,0.014);(187.0,0.006);(188.0,0.007);(200.0,0.196);(201.0,0.036);(202.0,0.012);(214.0,0.006);(216.0,0.008);(230.0,0.028);(231.0,0.009);(232.0,0.006);(255.0,0.005);(257.0,0.008);(258.0,0.061);(259.0,0.014);(289.0,0.006);(347.0,0.005);(362.0,0.022);(363.0,0.008)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.02);(71.0,0.031);(72.0,0.044);(76.0,0.011);(77.0,0.015);(80.0,0.005);(81.0,0.006);(82.0,0.035);(83.0,0.011);(84.0,0.047);(85.0,0.033);(86.0,0.248);(87.0,0.034);(88.0,0.131);(89.0,0.018);(90.0,0.008);(94.0,0.009);(95.0,0.004);(96.0,0.004);(97.0,0.006);(98.0,0.025);(99.0,0.023);(100.0,0.274);(101.0,0.041);(102.0,0.079);(103.0,0.039);(104.0,0.008);(105.0,0.007);(110.0,0.008);(111.0,0.006);(112.0,0.065);(113.0,0.021);(114.0,0.082);(115.0,0.108);(116.0,0.039);(117.0,0.067);(118.0,0.012);(119.0,0.014);(124.0,0.008);(126.0,0.029);(127.0,0.008);(128.0,0.361);(129.0,0.069);(130.0,0.111);(131.0,0.08);(132.0,0.051);(133.0,0.073);(134.0,0.014);(135.0,0.006);(138.0,0.007);(139.0,0.005);(140.0,0.061);(141.0,0.012);(142.0,0.042);(143.0,0.014);(144.0,0.014);(145.0,0.008);(146.0,0.056);(150.0,0.006);(151.0,0.02);(152.0,0.005);(154.0,0.093);(155.0,0.035);(156.0,0.896);(157.0,0.136);(158.0,0.056);(159.0,0.01);(160.0,0.033);(161.0,0.01);(162.0,0.005);(166.0,0.012);(167.0,0.007);(168.0,0.01);(169.0,0.005);(170.0,0.01);(171.0,0.004);(172.0,0.037);(174.0,1.0);(175.0,0.196);(176.0,0.091);(177.0,0.012);(184.0,0.009);(185.0,0.003);(186.0,0.036);(187.0,0.01);(188.0,0.016);(189.0,0.018);(190.0,0.007);(191.0,0.027);(192.0,0.004);(198.0,0.005);(200.0,0.102);(201.0,0.023);(202.0,0.041);(203.0,0.012);(204.0,0.009);(205.0,0.061);(212.0,0.008);(213.0,0.01);(214.0,0.042);(215.0,0.016);(216.0,0.019);(217.0,0.014);(218.0,0.058);(219.0,0.021);(220.0,0.015);(221.0,0.009);(227.0,0.005);(228.0,0.09);(229.0,0.026);(230.0,0.272);(231.0,0.057);(232.0,0.031);(233.0,0.007);(240.0,0.009);(241.0,0.01);(243.0,0.005);(244.0,0.008);(246.0,0.005);(255.0,0.007);(256.0,0.006);(257.0,0.003);(258.0,0.008);(259.0,0.005);(260.0,0.006);(272.0,0.013);(273.0,0.021);(274.0,0.009);(275.0,0.006);(317.0,0.339);(318.0,0.112);(319.0,0.053);(320.0,0.01);(329.0,0.031);(330.0,0.012);(331.0,0.005);(391.0,0.005);(419.0,0.009);(420.0,0.004);(434.0,0.036);(435.0,0.016);(436.0,0.008)
GC-MS	EI-B	positive	Not Available	View Spectrum	(87.1,2.177193);(88.1,3.050226);(89.1,1.875404);(90.1,0.840698);(91.1,0.441906);(92.1,0.571244);(93.1,0.695193);(94.1,2.107135);(95.1,0.555077);(96.1,0.582022);(97.1,0.797586);(98.1,1.282604);(99.1,0.65208);(100.1,12.680535);(101.1,1.271826);(102.15,5.157362);(103.2,1.023928);(104.2,1.255659);(105.2,0.226342);(106.2,0.145505);(107.2,0.571244);(108.2,0.220953);(109.2,0.743695);(110.2,1.217935);(111.2,0.986204);(112.2,2.015521);(113.2,1.643673);(114.2,2.575986);(115.2,1.411942);(116.2,1.54128);(117.2,1.988575);(118.2,0.420349);(119.2,0.781418);(120.2,0.452684);(123.2,0.183229);(124.2,0.264066);(125.2,0.129338);(126.2,0.894589);(127.2,1.390386);(128.2,6.542358);(129.2,2.004742);(130.2,4.435223);(131.2,4.429834);(132.2,1.746066);(133.2,1.158655);(134.2,0.781418);(135.2,1.255659);(136.2,0.463462);(137.2,0.528131);(138.2,0.463462);(139.2,0.247898);(140.2,0.463462);(141.2,0.65208);(142.2,3.222677);(143.2,0.549687);(144.2,1.929295);(145.2,0.35568);(146.2,3.082561);(147.1,7.092046);(148.1,1.735288);(149.1,1.30416);(150.1,0.528131);(151.1,0.323346);(152.1,0.307178);(153.1,0.5928);(154.1,1.06704);(155.1,1.54128);(156.3,15.887045);(157.3,2.101746);(158.3,1.702953);(159.3,0.598189);(160.3,0.307178);(161.3,0.996982);(162.3,0.813753);(163.3,0.312567);(164.3,0.334124);(165.3,0.377236);(166.3,0.722138);(167.3,0.598189);(168.3,4.359776);(169.3,0.986204);(170.3,0.625135);(171.3,0.441906);(172.3,1.562837);(173.2,0.873033);(174.2,100.0);(175.2,16.436732);(176.15,8.719552);(177.1,1.557448);(178.1,0.625135);(179.1,0.495797);(181.1,0.522742);(182.1,0.156284);(183.1,0.722138);(184.1,1.314939);(185.1,0.323346);(186.1,2.322699);(187.1,0.641302);(188.1,1.131709);(189.1,0.339513);(190.1,0.269455);(191.1,0.926924);(192.1,0.894589);(193.1,1.110153);(194.1,1.110153);(195.1,0.010778);(196.1,0.538909);(198.1,0.425738);(199.1,0.82992);(200.15,19.686355);(201.2,3.783143);(202.2,1.261048);(203.2,0.555077);(204.2,0.183229);(205.2,0.016167);(206.2,0.043113);(207.2,1.713731);(208.2,0.899978);(209.2,1.282604);(210.2,0.140116);(212.2,0.032335);(213.2,0.032335);(215.2,0.145505);(216.2,0.668247);(217.2,0.210175);(218.2,0.608967);(219.2,1.217935);(220.2,0.393404);(221.2,0.129338);(223.2,0.452684);(225.2,0.280233);(226.2,0.420349);(227.2,0.140116);(228.2,0.565855);(229.2,0.35568);(230.2,3.529856);(231.2,0.598189);(232.2,0.17784);(234.2,0.11856);(235.2,0.339513);(236.2,0.220953);(237.2,0.17784);(239.2,0.23712);(240.2,0.161673);(241.2,0.506575);(242.2,0.479629);(243.2,0.625135);(244.2,0.452684);(245.2,0.824531);(246.2,0.145505);(248.2,0.323346);(249.2,0.598189);(251.2,0.463462);(252.2,0.463462);(253.2,0.468851);(254.2,0.23712);(255.2,0.571244);(256.2,0.398793);(257.2,0.65208);(258.2,5.814831);(259.2,1.384997);(260.2,1.341884);(261.2,0.323346);(262.2,0.307178);(263.2,0.382626);(264.2,0.959258);(265.2,0.280233);(266.2,0.2964);(267.2,0.765251);(268.2,0.668247);(269.2,0.220953);(270.2,0.156284);(271.2,0.226342);(272.2,0.625135);(273.2,0.377236);(274.2,0.695193);(275.2,0.220953);(276.2,0.264066);(277.2,0.393404);(278.2,0.075447);(281.2,0.140116);(282.2,0.82992);(283.2,0.35568);(284.2,0.350291);(285.2,0.23712);(286.2,0.485018);(287.2,0.377236);(288.2,0.016167);(289.2,1.110153);(290.2,0.053891);(292.2,0.463462);(293.2,0.070058);(295.2,0.452684);(296.2,0.253287);(297.2,0.528131);(298.2,0.086225);(299.2,0.35568);(300.2,0.086225);(301.2,0.307178);(302.2,0.382626);(303.2,0.555077);(304.2,0.167062);(305.2,0.409571);(306.2,0.463462);(307.2,0.409571);(308.2,0.053891);(309.2,0.269455);(311.2,0.145505);(312.2,0.323346);(315.2,0.053891);(316.2,0.070058);(317.2,0.797586);(318.2,0.549687);(319.2,0.17784);(322.2,0.339513);(323.2,0.280233);(324.2,0.17784);(325.2,0.129338);(326.2,0.808364);(327.2,0.695193);(328.2,0.226342);(329.2,0.053891);(330.2,0.307178);(331.2,0.436516);(332.2,0.010778);(333.2,0.053891);(334.2,0.398793);(337.2,0.350291);(338.2,0.075447);(339.2,0.280233);(340.2,0.010778);(341.2,0.226342);(342.2,0.398793);(343.2,0.452684);(344.2,0.156284);(346.2,0.398793);(347.2,0.210175);(348.2,0.210175);(349.2,0.350291);(350.2,0.635913);(351.2,0.765251);(352.2,0.264066);(353.2,0.167062);(355.2,0.555077);(356.2,0.269455);(357.2,0.511964);(359.2,0.026945);(360.2,0.086225);(361.2,0.010778);(362.2,3.599914);(363.2,0.5928);(364.2,0.608967);(366.2,0.565855);(367.2,0.468851);(368.2,0.366458);(370.2,0.856866);(371.2,0.398793);(372.2,0.398793);(373.2,0.053891);(375.2,0.339513);(376.2,0.140116);(377.2,0.35568);(379.2,0.538909);(380.2,0.210175);(381.2,0.382626);(383.2,0.420349);(387.2,0.71136);(388.2,0.35568);(389.2,0.635913);(390.2,0.220953);(391.2,0.220953);(392.2,0.280233);(393.2,0.323346);(394.2,0.307178);(395.2,0.522742);(396.2,0.253287);(397.2,0.614357);(398.2,0.070058);(399.2,0.05928);(400.2,0.167062);(402.2,0.334124);(403.2,0.2964);(404.2,0.167062);(405.2,0.350291);(406.2,0.291011);(407.2,0.264066);(408.2,0.635913);(409.2,0.2964);(410.2,0.269455);(411.2,0.571244);(412.2,0.339513);(413.2,0.140116);(414.2,0.571244);(416.2,0.129338);(417.2,0.307178);(418.2,0.522742);(420.2,0.582022);(421.2,0.23712);(423.2,0.026945);(424.2,0.026945);(425.2,0.754473);(426.2,0.253287);(427.2,0.210175);(428.2,0.17784);(429.2,0.679026);(430.2,0.485018);(431.2,0.377236);(432.2,0.161673);(433.2,0.77064);(434.2,0.280233);(435.2,0.436516);(436.2,0.549687);(437.2,0.161673);(438.2,0.425738);(439.2,0.026945);(441.2,0.867644);(442.2,0.366458);(444.2,0.398793);(445.2,0.339513);(446.2,0.538909);(447.2,0.598189);(448.2,0.086225);(449.2,0.307178);(450.2,0.479629);(451.2,0.140116);(452.2,0.511964);(453.2,0.409571);(454.2,0.032335);(455.2,0.113171);(456.2,0.253287);(459.2,0.226342);(460.2,0.032335);(461.2,0.695193);(462.2,0.781418);(463.2,0.097004);(464.2,0.05928);(465.2,0.350291);(466.2,0.264066);(467.2,0.700582);(468.2,0.167062);(469.2,0.549687);(470.2,0.086225);(471.2,0.220953);(472.2,0.210175);(473.2,0.102393);(474.2,0.145505);(475.2,0.538909);(476.2,0.075447);(477.2,0.156284);(478.2,0.140116);(480.2,0.398793);(481.2,0.253287);(483.2,0.291011);(484.2,0.291011);(485.2,0.226342);(486.2,0.075447);(487.2,0.765251);(489.2,0.070058);(490.2,0.053891);(491.2,0.23712);(492.2,0.016167);(493.2,0.194007);(494.2,0.377236);(495.2,0.468851);(497.2,0.17784);(498.2,0.280233)
GC-MS	EI-B	positive	Not Available	View Spectrum	(86.05,14.004562);(87.05,1.65401);(88.1,6.913417);(89.1,0.63744);(90.1,0.530151);(91.1,0.081284);(92.1,0.038718);(93.1,0.045831);(94.1,0.580064);(95.1,0.143442);(96.05,0.130264);(97.1,0.298662);(98.1,1.017036);(99.15,0.930038);(100.1,13.91978);(101.1,1.84025);(102.1,4.723776);(103.05,1.442812);(104.05,0.337146);(105.1,0.100059);(106.1,0.0421);(107.1,0.022274);(108.1,0.086648);(109.1,0.046881);(110.1,0.253647);(111.05,0.182159);(112.1,4.013682);(113.1,1.035811);(114.1,4.057297);(115.1,3.906042);(116.15,1.694593);(117.1,2.543347);(118.05,0.500996);(119.1,0.507643);(120.1,0.091313);(121.1,0.049563);(122.1,0.020408);(123.15,0.111721);(124.1,0.389508);(125.15,0.150555);(126.15,1.862175);(127.15,0.493299);(128.15,26.536224);(129.15,3.822543);(130.1,5.685651);(131.1,3.483531);(132.1,2.25763);(133.1,3.447729);(134.05,0.60607);(135.1,0.297379);(136.1,0.098077);(137.1,0.026006);(138.1,0.369916);(139.25,0.337263);(140.15,4.916897);(141.15,0.8603);(142.15,2.723524);(143.15,0.76199);(144.15,0.741815);(145.15,0.32665);(146.15,4.007734);(147.15,13.431029);(148.15,2.539149);(149.15,1.280362);(150.2,0.333531);(151.2,1.817626);(152.15,0.415048);(153.25,0.143908);(154.2,5.600985);(155.25,3.154548);(156.2,100.0);(157.2,13.914532);(158.2,5.139523);(159.2,0.762339);(160.15,1.727946);(161.15,0.488634);(162.15,0.429858);(163.15,0.160585);(164.15,0.369916);(165.25,0.108106);(166.15,1.406894);(167.15,0.695517);(168.1,0.764322);(169.15,0.322219);(170.15,0.747879);(171.15,0.216445);(172.15,2.825916);(173.25,1.289341);(174.15,95.299431);(175.15,15.009703);(176.15,7.458845);(177.15,0.866597);(178.15,0.179244);(179.2,0.03382);(180.2,0.063674);(181.15,0.145424);(182.15,0.288516);(183.15,0.165599);(184.15,0.610968);(185.1,0.232072);(186.1,2.006083);(187.15,0.679307);(188.1,0.901466);(189.15,0.669161);(190.15,0.379012);(191.1,2.246085);(192.1,0.372482);(193.1,0.200702);(194.1,0.03242);(195.1,0.02379);(196.1,0.052479);(197.1,0.076969);(198.15,0.319537);(199.15,0.233122);(200.15,9.99263);(201.15,2.061594);(202.15,3.481898);(203.1,0.849221);(204.05,0.536915);(205.15,0.171663);(206.1,0.139826);(207.1,0.091663);(208.1,0.027755);(209.1,0.025889);(210.1,0.04035);(211.1,0.069738);(212.15,0.725838);(213.15,0.907297);(214.15,3.675253);(215.15,1.761416);(216.15,1.668937);(217.15,1.123392);(218.1,4.522724);(219.1,1.705672);(220.1,0.860999);(221.1,0.387875);(222.1,0.123383);(223.1,0.049213);(224.1,0.045948);(225.1,0.036852);(226.2,0.181226);(227.25,0.326067);(228.2,10.669021);(229.15,2.908715);(230.15,28.736012);(231.15,6.022563);(232.15,3.100437);(233.15,0.452716);(234.15,0.148456);(235.1,0.029971);(236.1,0.0421);(237.1,0.026939);(238.1,0.059942);(239.2,0.464494);(240.2,0.925023);(241.15,0.340411);(242.2,0.255396);(243.25,0.496331);(244.15,0.656449);(245.15,0.184258);(246.15,0.294114);(247.1,0.10519);(248.2,0.156503);(249.2,0.04175);(250.2,0.034986);(251.2,0.014111);(252.2,0.018542);(253.2,0.066123);(254.15,0.141809);(255.2,0.788462);(256.2,0.558373);(257.2,0.265425);(258.15,0.930854);(259.2,0.227407);(260.2,0.591259);(261.15,0.136095);(262.2,0.07382);(263.2,0.035569);(264.2,0.042216);(266.2,0.014228);(267.2,0.006064);(268.2,0.011079);(269.2,0.005831);(270.2,0.025889);(271.2,0.197903);(272.2,1.55535);(273.25,2.21005);(274.2,1.020184);(275.15,0.326067);(276.2,0.098776);(277.2,0.034986);(278.2,0.026006);(279.2,0.001866);(280.2,0.003382);(281.2,0.009796);(282.2,0.005714);(283.2,0.002799);(284.2,0.003149);(285.2,0.026822);(286.2,0.037202);(287.2,0.055744);(288.2,0.121517);(289.2,0.06449);(290.2,0.038018);(291.2,0.073587);(292.2,0.056794);(293.2,0.014461);(294.2,0.020292);(295.2,0.005131);(296.2,0.008863);(297.2,0.009796);(298.2,0.010379);(299.2,0.027172);(300.2,0.035219);(301.25,0.262393);(302.25,0.439188);(303.25,0.251431);(304.2,0.439304);(305.2,0.103325);(306.2,0.094462);(307.2,0.020758);(308.2,0.004432);(309.2,0.00793);(311.2,0.018892);(312.2,0.031487);(313.3,0.133296);(314.3,0.060175);(315.3,0.134112);(316.35,0.500763);(317.3,42.725646);(318.25,12.884552);(319.25,5.924487);(320.25,1.329458);(321.15,0.290498);(322.2,0.04);(323.2,0.013761);(326.2,0.00758);(327.25,0.232072);(328.35,0.139593);(329.25,4.645408);(330.25,1.737626);(331.25,0.918143);(332.25,0.225658);(333.2,0.072887);(334.2,0.01726);(335.2,0.011312);(336.2,0.015977);(337.2,0.013761);(338.2,0.008863);(340.2,0.002566);(341.2,0.019359);(342.2,0.007347);(343.2,0.048397);(344.2,0.093412);(345.2,0.083849);(346.2,0.042799);(347.2,0.038951);(348.2,0.006414);(349.2,0.012945);(350.2,0.00035);(351.2,0.003848);(352.2,0.014811);(353.2,0.010496);(354.2,0.004781);(355.2,0.020408);(356.2,0.013878);(357.2,0.003382);(358.2,0.011662);(359.2,0.009213);(360.2,0.018193);(361.2,0.079068);(362.3,0.169331);(363.3,0.055277);(364.3,0.01656);(365.3,0.003499);(366.3,0.001166);(367.3,0.006297);(368.3,0.005481);(369.3,0.00863);(370.3,0.021225);(371.3,0.00863);(372.3,0.015394);(373.3,0.006647);(374.3,0.015627);(375.3,0.012595);(376.3,0.011079);(377.3,0.009446);(379.3,0.004548);(380.3,0.00758);(381.3,0.00863);(382.3,0.013878);(383.3,0.009096);(384.3,0.002216);(385.3,0.011312);(386.3,0.013761);(388.3,0.004198);(389.3,0.018426);(390.3,0.014461);(391.3,0.705546);(392.3,0.305309);(393.3,0.205016);(394.3,0.047697);(395.3,0.015044);(396.3,0.003149);(397.3,0.009796);(398.3,0.006297);(400.3,0.011079);(401.3,0.014111);(402.3,0.021691);(403.3,0.00863);(404.3,0.018426);(405.3,0.013878);(406.3,0.010962);(407.3,0.011079);(408.3,0.017843);(409.3,0.003499);(411.3,0.011079);(412.3,0.002216);(414.3,0.002099);(415.3,0.006997);(416.3,0.016327);(417.3,0.015627);(418.3,0.047814);(419.3,1.547886);(420.25,0.654933);(421.25,0.276387);(422.25,0.109505);(423.2,0.025423);(424.2,0.009563);(425.2,0.006997);(426.2,0.014811);(427.2,0.004198);(428.2,0.009213);(429.2,0.00828);(431.2,0.006414);(432.2,0.033353);(433.35,0.148689);(434.35,6.985954);(435.3,2.980902);(436.3,1.569694);(437.3,0.442336);(438.35,0.119651);(439.4,0.015627);(440.4,0.019126);(441.4,0.012245);(442.4,0.003965);(443.4,0.00863);(445.4,0.004432);(446.4,0.006297);(447.4,0.006997);(449.4,0.00723);(450.4,0.010962);(452.4,0.003965);(453.4,0.006064);(455.4,0.005364);(456.4,0.003032);(457.4,0.002449);(458.4,0.003965);(460.4,0.004198);(461.4,0.012012);(462.4,0.002099);(463.4,0.010146);(464.4,0.009446);(465.4,0.004781);(466.4,0.004781);(467.4,0.013528);(468.4,0.004432);(469.4,0.004781);(470.4,0.004898);(471.4,0.005131);(473.4,0.008863);(476.4,0.00793);(477.4,0.003382);(478.4,0.009213);(479.4,0.001166);(480.4,0.006414);(481.4,0.006764);(482.4,0.005131);(484.4,0.006764);(485.4,0.003848);(486.4,0.004198);(487.4,0.006764);(488.4,0.001516);(490.4,0.0007);(491.4,0.010029);(492.4,0.011895);(494.4,0.005131);(495.4,0.004432);(497.4,0.002099);(499.4,0.001516)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(82.0,7.307307);(83.0,1.601602);(84.0,28.228228);(85.0,3.303303);(86.0,23.523524);(87.0,3.003003);(88.0,5.205205);(89.0,0.700701);(90.0,0.4004);(91.0,0.2002);(92.0,0.1001);(93.0,0.1001);(94.0,1.401401);(95.0,0.3003);(96.0,0.2002);(97.0,0.600601);(98.0,1.201201);(99.0,1.101101);(100.0,12.512513);(101.0,2.302302);(102.0,5.005005);(103.0,2.002002);(104.0,0.4004);(105.0,0.1001);(107.0,0.1001);(109.0,0.1001);(110.0,0.600601);(111.0,0.3003);(112.0,2.402402);(113.0,1.001001);(114.0,3.903904);(115.0,1.901902);(116.0,2.002002);(117.0,2.102102);(118.0,0.500501);(119.0,0.3003);(124.0,0.2002);(125.0,0.1001);(126.0,0.700701);(127.0,0.3003);(128.0,6.006006);(129.0,1.501502);(130.0,6.406406);(131.0,3.003003);(132.0,1.801802);(133.0,1.701702);(134.0,0.3003);(135.0,0.1001);(138.0,0.1001);(139.0,0.1001);(140.0,0.900901);(141.0,0.3003);(142.0,2.302302);(143.0,0.500501);(144.0,1.101101);(145.0,0.3003);(146.0,3.103103);(147.0,5.605606);(148.0,1.601602);(149.0,0.600601);(150.0,0.2002);(151.0,0.1001);(154.0,0.600601);(155.0,0.500501);(156.0,13.513514);(157.0,2.202202);(158.0,1.601602);(159.0,0.3003);(160.0,0.500501);(161.0,0.2002);(162.0,0.3003);(166.0,0.4004);(167.0,0.500501);(168.0,3.303303);(169.0,0.600601);(170.0,0.600601);(171.0,0.2002);(172.0,2.102102);(173.0,0.600601);(174.0,100.0);(175.0,17.617618);(176.0,7.807808);(177.0,0.900901);(178.0,0.1001);(182.0,0.1001);(183.0,0.3003);(184.0,0.700701);(185.0,0.2002);(186.0,1.201201);(187.0,0.3003);(188.0,0.4004);(189.0,0.1001);(190.0,0.1001);(198.0,0.1001);(199.0,0.2002);(200.0,15.015015);(201.0,3.003003);(202.0,1.101101);(203.0,0.1001);(204.0,0.1001);(214.0,0.2002);(215.0,0.1001);(216.0,0.500501);(217.0,0.1001);(218.0,0.1001);(227.0,0.1001);(228.0,0.1001);(229.0,0.2002);(230.0,2.002002);(231.0,0.600601);(232.0,0.3003);(242.0,0.1001);(244.0,0.1001);(245.0,0.1001);(246.0,0.1001);(255.0,0.1001);(257.0,0.3003);(258.0,3.403403);(259.0,0.800801);(260.0,0.3003);(289.0,0.4004);(290.0,0.1001);(317.0,0.1001);(347.0,0.2002);(361.0,0.1001);(362.0,1.001001);(363.0,0.3003);(364.0,0.1001)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,3.403403);(86.0,32.232232);(87.0,4.404404);(88.0,15.315315);(89.0,1.901902);(90.0,1.101101);(91.0,0.1001);(92.0,0.4004);(93.0,0.3003);(94.0,1.301301);(95.0,0.4004);(96.0,0.500501);(97.0,0.900901);(98.0,3.103103);(99.0,2.302302);(100.0,32.232232);(101.0,5.105105);(102.0,9.70971);(103.0,4.204204);(104.0,0.900901);(105.0,0.4004);(108.0,0.2002);(109.0,0.2002);(110.0,0.900901);(111.0,0.600601);(112.0,7.707708);(113.0,2.402402);(114.0,8.908909);(115.0,11.711712);(116.0,4.504505);(117.0,5.705706);(118.0,1.401401);(119.0,1.301301);(120.0,0.2002);(121.0,0.1001);(123.0,0.2002);(124.0,0.900901);(125.0,0.3003);(126.0,3.403403);(127.0,1.101101);(128.0,35.235235);(129.0,6.006006);(130.0,13.413413);(131.0,8.008008);(132.0,5.605606);(133.0,7.607608);(134.0,1.501502);(135.0,0.600601);(136.0,0.1001);(138.0,0.800801);(139.0,0.500501);(140.0,6.706707);(141.0,1.601602);(142.0,4.804805);(143.0,1.301301);(144.0,1.601602);(145.0,0.700701);(146.0,7.807808);(147.0,24.424424);(148.0,4.804805);(149.0,2.502503);(150.0,0.600601);(151.0,1.601602);(152.0,0.500501);(153.0,0.2002);(154.0,7.307307);(155.0,3.903904);(156.0,100.0);(157.0,15.515516);(158.0,6.806807);(159.0,1.301301);(160.0,2.602603);(161.0,0.800801);(162.0,0.600601);(163.0,0.1001);(164.0,0.4004);(165.0,0.1001);(166.0,1.501502);(167.0,1.001001);(168.0,1.401401);(169.0,0.500501);(170.0,1.301301);(171.0,0.500501);(172.0,4.004004);(173.0,1.101101);(174.0,84.884885);(175.0,16.016016);(176.0,7.607608);(177.0,1.101101);(178.0,0.2002);(181.0,0.1001);(182.0,0.4004);(183.0,0.2002);(184.0,1.001001);(185.0,0.500501);(186.0,3.303303);(187.0,1.001001);(188.0,1.301301);(189.0,0.900901);(190.0,0.500501);(191.0,1.901902);(192.0,0.3003);(193.0,0.1001);(196.0,0.1001);(198.0,0.4004);(199.0,0.3003);(200.0,8.708709);(201.0,2.002002);(202.0,3.103103);(203.0,0.900901);(204.0,0.700701);(205.0,0.2002);(206.0,0.1001);(207.0,0.1001);(212.0,0.800801);(213.0,1.001001);(214.0,3.103103);(215.0,1.401401);(216.0,1.701702);(217.0,1.001001);(218.0,3.603604);(219.0,1.601602);(220.0,1.201201);(221.0,0.500501);(222.0,0.3003);(223.0,0.1001);(224.0,0.1001);(225.0,0.1001);(226.0,0.2002);(227.0,0.500501);(228.0,5.805806);(229.0,1.901902);(230.0,18.218218);(231.0,4.104104);(232.0,2.102102);(233.0,0.4004);(234.0,0.1001);(235.0,0.1001);(236.0,0.1001);(239.0,0.3003);(240.0,0.700701);(241.0,0.3003);(242.0,0.3003);(243.0,0.4004);(244.0,0.600601);(245.0,0.2002);(246.0,0.3003);(247.0,0.1001);(248.0,0.2002);(249.0,0.1001);(250.0,0.1001);(252.0,0.1001);(253.0,0.1001);(254.0,0.2002);(255.0,0.600601);(256.0,0.4004);(257.0,0.3003);(258.0,0.700701);(259.0,0.2002);(260.0,0.4004);(261.0,0.1001);(262.0,0.1001);(263.0,0.1001);(271.0,0.1001);(272.0,1.001001);(273.0,1.201201);(274.0,0.600601);(275.0,0.2002);(301.0,0.1001);(302.0,0.2002);(304.0,0.1001);(305.0,0.1001);(316.0,0.500501);(317.0,19.019019);(318.0,7.007007);(319.0,3.103103);(320.0,0.800801);(321.0,0.1001);(329.0,1.901902);(330.0,0.900901);(331.0,0.3003);(332.0,0.1001);(362.0,0.1001);(391.0,0.3003);(392.0,0.2002);(393.0,0.1001);(419.0,0.500501);(420.0,0.2002);(421.0,0.1001);(433.0,0.2002);(434.0,1.701702);(435.0,1.001001);(436.0,0.500501);(437.0,0.1001)
GC-MS	GC-EI-QQ	positive	Not Available	View Spectrum	(54.0,0.1001);(55.0,0.3003);(56.0,1.601602);(57.0,1.201201);(58.0,0.700701);(59.0,4.004004);(60.0,0.600601);(61.0,0.3003);(67.0,0.500501);(68.0,0.2002);(69.0,0.2002);(70.0,0.500501);(71.0,0.2002);(73.0,70.07007);(74.0,12.712713);(75.0,6.406406);(76.0,0.600601);(77.0,0.3003);(79.0,0.1001);(80.0,0.1001);(82.0,1.101101);(84.0,23.123123);(85.0,2.502503);(86.0,2.102102);(87.0,1.101101);(88.0,6.806807);(89.0,0.700701);(90.0,0.4004);(92.0,0.2002);(94.0,1.101101);(95.0,0.2002);(96.0,0.4004);(97.0,0.4004);(98.0,1.201201);(99.0,2.102102);(100.0,5.305305);(101.0,1.501502);(102.0,1.101101);(103.0,2.902903);(104.0,1.101101);(105.0,0.3003);(107.0,0.2002);(108.0,0.1001);(109.0,0.2002);(110.0,0.3003);(111.0,1.001001);(112.0,2.302302);(113.0,0.900901);(114.0,5.505506);(115.0,4.604605);(116.0,3.703704);(117.0,1.701702);(118.0,0.800801);(119.0,0.900901);(120.0,0.2002);(124.0,0.600601);(125.0,0.2002);(126.0,1.401401);(127.0,0.500501);(128.0,2.902903);(130.0,11.911912);(131.0,3.203203);(132.0,6.706707);(133.0,10.21021);(134.0,2.102102);(135.0,1.001001);(136.0,0.800801);(138.0,0.4004);(140.0,8.808809);(141.0,1.901902);(142.0,9.209209);(143.0,2.202202);(144.0,13.213213);(145.0,2.802803);(146.0,4.204204);(147.0,29.92993);(148.0,11.111111);(149.0,5.205205);(150.0,1.201201);(151.0,0.4004);(152.0,0.2002);(153.0,0.2002);(154.0,0.600601);(155.0,0.900901);(156.0,3.903904);(157.0,2.602603);(158.0,4.804805);(159.0,2.302302);(160.0,2.202202);(161.0,0.600601);(162.0,0.600601);(163.0,0.2002);(167.0,23.523524);(168.0,16.716717);(169.0,3.503504);(170.0,36.736737);(171.0,5.805806);(172.0,3.503504);(173.0,3.003003);(174.0,2.102102);(175.0,0.700701);(176.0,0.700701);(177.0,0.2002);(182.0,1.201201);(183.0,1.001001);(184.0,5.405405);(185.0,1.901902);(186.0,3.503504);(187.0,1.101101);(188.0,2.302302);(189.0,2.302302);(190.0,1.201201);(191.0,0.500501);(192.0,0.2002);(194.0,0.1001);(196.0,1.501502);(198.0,100.0);(199.0,17.817818);(200.0,5.605606);(201.0,0.900901);(202.0,1.201201);(203.0,0.3003);(204.0,0.900901);(205.0,0.3003);(206.0,0.900901);(207.0,0.800801);(208.0,4.104104);(209.0,1.901902);(210.0,1.401401);(211.0,0.4004);(212.0,0.600601);(213.0,0.900901);(214.0,1.601602);(215.0,1.401401);(216.0,1.501502);(217.0,0.500501);(218.0,0.500501);(219.0,0.2002);(220.0,0.3003);(221.0,0.4004);(222.0,0.2002);(223.0,0.3003);(225.0,6.106106);(226.0,4.304304);(227.0,1.001001);(228.0,0.500501);(229.0,0.2002);(230.0,0.800801);(231.0,0.500501);(232.0,0.4004);(233.0,0.2002);(234.0,0.4004);(241.0,0.3003);(242.0,1.401401);(243.0,0.700701);(244.0,2.502503);(245.0,1.101101);(246.0,0.600601);(247.0,0.2002);(248.0,0.4004);(254.0,0.2002);(256.0,3.103103);(257.0,0.900901);(258.0,1.201201);(259.0,0.900901);(260.0,0.600601);(261.0,0.2002);(262.0,0.3003);(270.0,0.700701);(272.0,27.627628);(273.0,7.007007);(274.0,6.106106);(275.0,2.202202);(276.0,0.700701);(277.0,0.2002);(281.0,0.2002);(282.0,0.600601);(283.0,0.600601);(284.0,0.500501);(285.0,0.2002);(286.0,0.3003);(287.0,0.2002);(288.0,1.001001);(289.0,0.3003);(290.0,0.3003);(299.0,21.821822);(300.0,72.072072);(301.0,20.12012);(302.0,10.21021);(303.0,2.802803);(304.0,0.800801);(305.0,0.2002);(314.0,6.306306);(315.0,1.701702);(316.0,1.201201);(317.0,0.3003);(320.0,0.4004);(321.0,0.1001);(326.0,0.2002);(327.0,0.2002);(329.0,18.318318);(330.0,5.705706);(331.0,2.102102);(332.0,0.4004);(339.0,3.203203);(340.0,1.401401);(341.0,2.802803);(342.0,2.302302);(343.0,0.700701);(344.0,0.3003);(355.0,0.1001);(356.0,0.4004);(357.0,0.2002);(358.0,0.1001);(359.0,0.1001);(403.0,0.1001);(431.0,8.508509);(432.0,3.303303);(433.0,1.501502);(473.0,0.800801);(474.0,0.3003);(475.0,0.2002);(488.0,4.104104);(489.0,1.801802);(490.0,0.800801);(491.0,0.2002)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(64.0,0.1001);(67.0,4.804805);(68.0,0.900901);(69.0,0.800801);(70.0,1.401401);(71.0,4.704705);(85.0,7.807808);(87.0,6.906907);(88.0,24.424424);(90.0,2.402402);(94.0,2.602603);(96.0,1.101101);(97.0,1.901902);(98.0,7.007007);(99.0,4.204204);(101.0,0.900901);(102.0,5.205205);(104.0,1.801802);(105.0,1.001001);(106.0,0.2002);(107.0,0.3003);(108.0,0.500501);(109.0,0.4004);(110.0,1.901902);(111.0,1.201201);(112.0,10.21021);(113.0,5.905906);(114.0,15.415415);(115.0,8.608609);(116.0,9.90991);(117.0,10.21021);(118.0,3.003003);(119.0,2.802803);(120.0,0.500501);(121.0,0.3003);(122.0,0.1001);(123.0,0.500501);(124.0,2.002002);(125.0,0.600601);(127.0,2.002002);(128.0,41.341341);(129.0,14.314314);(131.0,16.316316);(132.0,11.711712);(133.0,13.013013);(134.0,3.103103);(135.0,1.301301);(136.0,0.4004);(137.0,0.2002);(138.0,1.601602);(139.0,1.101101);(140.0,15.015015);(141.0,3.103103);(142.0,3.803804);(143.0,2.602603);(144.0,2.902903);(145.0,1.301301);(149.0,5.105105);(150.0,1.101101);(151.0,3.803804);(152.0,1.101101);(153.0,0.4004);(154.0,3.403403);(155.0,0.2002);(156.0,100.0);(157.0,29.72973);(158.0,14.214214);(159.0,2.102102);(160.0,5.105105);(161.0,1.501502);(163.0,0.4004);(164.0,0.800801);(165.0,0.2002);(166.0,2.902903);(167.0,1.701702);(168.0,2.402402);(169.0,0.800801);(170.0,2.502503);(171.0,0.900901);(172.0,4.204204);(173.0,2.202202);(175.0,8.508509);(176.0,18.718719);(177.0,2.302302);(178.0,0.4004);(179.0,0.1001);(180.0,0.1001);(181.0,0.3003);(182.0,0.800801);(183.0,0.500501);(184.0,1.801802);(185.0,0.700701);(186.0,6.406406);(188.0,2.502503);(189.0,1.601602);(190.0,1.001001);(191.0,4.504505);(192.0,0.800801);(194.0,0.1001);(196.0,0.2002);(197.0,0.1001);(198.0,0.800801);(199.0,0.600601);(201.0,4.504505);(202.0,7.507508);(203.0,1.901902);(206.0,0.3003);(207.0,0.1001);(210.0,0.1001);(211.0,0.2002);(212.0,1.701702);(213.0,2.102102);(214.0,7.307307);(215.0,3.403403);(216.0,3.803804);(217.0,2.302302);(218.0,8.908909);(219.0,3.803804);(221.0,1.101101);(222.0,0.500501);(223.0,0.3003);(224.0,0.3003);(225.0,0.3003);(226.0,0.600601);(227.0,0.900901);(228.0,14.914915);(229.0,4.804805);(230.0,28.428428);(231.0,11.211211);(232.0,5.205205);(233.0,1.001001);(234.0,0.4004);(235.0,0.2002);(236.0,0.2002);(238.0,0.3003);(239.0,0.800801);(241.0,0.700701);(242.0,0.600601);(243.0,0.900901);(244.0,1.401401);(245.0,0.600601);(246.0,0.700701);(247.0,0.3003);(248.0,0.500501);(249.0,0.3003);(250.0,0.2002);(251.0,0.2002);(252.0,0.2002);(253.0,0.3003);(254.0,0.500501);(255.0,1.301301);(256.0,1.001001);(257.0,0.600601);(258.0,1.401401);(259.0,0.500501);(262.0,0.3003);(263.0,0.3003);(264.0,0.2002);(265.0,0.2002);(266.0,0.2002);(267.0,0.2002);(268.0,0.2002);(269.0,0.2002);(270.0,0.3003);(271.0,0.4004);(272.0,2.202202);(273.0,3.003003);(274.0,1.401401);(276.0,0.2002);(281.0,0.1001);(287.0,0.1001);(288.0,0.2002);(291.0,0.1001);(301.0,0.2002);(302.0,0.4004);(303.0,0.1001);(304.0,0.500501);(305.0,0.1001);(313.0,0.1001);(314.0,0.1001);(315.0,0.2002);(316.0,0.700701);(317.0,28.528529);(318.0,13.613614);(319.0,8.008008);(320.0,1.801802);(327.0,0.2002);(328.0,0.1001);(329.0,4.404404);(330.0,1.901902);(331.0,0.800801);(332.0,0.2002);(362.0,0.1001);(391.0,0.700701);(392.0,0.4004);(393.0,0.2002);(394.0,0.1001);(419.0,1.501502);(420.0,0.700701);(421.0,0.3003);(422.0,0.1001);(433.0,0.600601);(434.0,5.005005);(435.0,2.302302);(436.0,1.101101);(437.0,0.3003)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.013);(71.0,0.008);(72.0,0.026);(76.0,0.009);(77.0,0.005);(80.0,0.003);(82.0,0.02);(83.0,0.006);(84.0,1.0);(85.0,0.068);(86.0,0.023);(87.0,0.008);(88.0,0.026);(89.0,0.005);(90.0,0.004);(94.0,0.005);(97.0,0.003);(98.0,0.011);(99.0,0.005);(100.0,0.079);(101.0,0.013);(102.0,0.13);(103.0,0.023);(104.0,0.008);(111.0,0.002);(112.0,0.009);(113.0,0.004);(114.0,0.021);(115.0,0.031);(116.0,0.012);(117.0,0.011);(118.0,0.004);(119.0,0.003);(126.0,0.005);(127.0,0.002);(128.0,0.057);(129.0,0.011);(130.0,0.03);(131.0,0.018);(132.0,0.014);(133.0,0.022);(134.0,0.004);(135.0,0.002);(139.0,0.001);(140.0,0.008);(141.0,0.004);(142.0,0.015);(143.0,0.01);(144.0,0.016);(145.0,0.003);(146.0,0.011);(154.0,0.012);(155.0,0.007);(156.0,0.237);(157.0,0.037);(158.0,0.016);(160.0,0.002);(162.0,0.008);(163.0,0.002);(167.0,0.009);(168.0,0.01);(169.0,0.002);(171.0,0.002);(172.0,0.003);(174.0,0.004);(182.0,0.001);(183.0,0.006);(184.0,0.002);(191.0,0.004);(214.0,0.002);(215.0,0.003);(216.0,0.002);(217.0,0.002);(218.0,0.012);(219.0,0.004);(230.0,0.041);(231.0,0.008);(232.0,0.004);(257.0,0.008);(258.0,0.015);(259.0,0.003);(362.0,0.018);(363.0,0.007);(364.0,0.003)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.022);(71.0,0.012);(72.0,0.031);(76.0,0.022);(77.0,0.016);(80.0,0.008);(81.0,0.01);(82.0,0.066);(83.0,0.037);(84.0,0.236);(85.0,0.03);(86.0,0.241);(87.0,0.025);(88.0,0.043);(90.0,0.005);(94.0,0.016);(95.0,0.004);(97.0,0.005);(98.0,0.012);(99.0,0.015);(100.0,0.134);(101.0,0.026);(102.0,0.044);(103.0,0.02);(104.0,0.004);(107.0,0.003);(110.0,0.006);(112.0,0.025);(113.0,0.011);(114.0,0.039);(115.0,0.018);(116.0,0.022);(117.0,0.024);(118.0,0.007);(119.0,0.006);(126.0,0.007);(127.0,0.004);(128.0,0.06);(129.0,0.02);(130.0,0.07);(131.0,0.04);(132.0,0.02);(133.0,0.024);(134.0,0.005);(140.0,0.011);(142.0,0.025);(143.0,0.015);(144.0,0.016);(145.0,0.006);(146.0,0.033);(154.0,0.011);(155.0,0.013);(156.0,0.19);(157.0,0.027);(158.0,0.018);(159.0,0.005);(160.0,0.01);(161.0,0.003);(162.0,0.005);(166.0,0.006);(167.0,0.009);(168.0,0.047);(169.0,0.009);(170.0,0.007);(171.0,0.007);(172.0,0.023);(174.0,1.0);(175.0,0.181);(176.0,0.081);(177.0,0.009);(183.0,0.008);(184.0,0.007);(186.0,0.014);(187.0,0.006);(188.0,0.007);(200.0,0.196);(201.0,0.036);(202.0,0.012);(214.0,0.006);(216.0,0.008);(230.0,0.028);(231.0,0.009);(232.0,0.006);(255.0,0.005);(257.0,0.008);(258.0,0.061);(259.0,0.014);(289.0,0.006);(347.0,0.005);(362.0,0.022);(363.0,0.008)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.02);(71.0,0.031);(72.0,0.044);(76.0,0.011);(77.0,0.015);(80.0,0.005);(81.0,0.006);(82.0,0.035);(83.0,0.011);(84.0,0.047);(85.0,0.033);(86.0,0.248);(87.0,0.034);(88.0,0.131);(89.0,0.018);(90.0,0.008);(94.0,0.009);(95.0,0.004);(96.0,0.004);(97.0,0.006);(98.0,0.025);(99.0,0.023);(100.0,0.274);(101.0,0.041);(102.0,0.079);(103.0,0.039);(104.0,0.008);(105.0,0.007);(110.0,0.008);(111.0,0.006);(112.0,0.065);(113.0,0.021);(114.0,0.082);(115.0,0.108);(116.0,0.039);(117.0,0.067);(118.0,0.012);(119.0,0.014);(124.0,0.008);(126.0,0.029);(127.0,0.008);(128.0,0.361);(129.0,0.069);(130.0,0.111);(131.0,0.08);(132.0,0.051);(133.0,0.073);(134.0,0.014);(135.0,0.006);(138.0,0.007);(139.0,0.005);(140.0,0.061);(141.0,0.012);(142.0,0.042);(143.0,0.014);(144.0,0.014);(145.0,0.008);(146.0,0.056);(150.0,0.006);(151.0,0.02);(152.0,0.005);(154.0,0.093);(155.0,0.035);(156.0,0.896);(157.0,0.136);(158.0,0.056);(159.0,0.01);(160.0,0.033);(161.0,0.01);(162.0,0.005);(166.0,0.012);(167.0,0.007);(168.0,0.01);(169.0,0.005);(170.0,0.01);(171.0,0.004);(172.0,0.037);(174.0,1.0);(175.0,0.196);(176.0,0.091);(177.0,0.012);(184.0,0.009);(185.0,0.003);(186.0,0.036);(187.0,0.01);(188.0,0.016);(189.0,0.018);(190.0,0.007);(191.0,0.027);(192.0,0.004);(198.0,0.005);(200.0,0.102);(201.0,0.023);(202.0,0.041);(203.0,0.012);(204.0,0.009);(205.0,0.061);(212.0,0.008);(213.0,0.01);(214.0,0.042);(215.0,0.016);(216.0,0.019);(217.0,0.014);(218.0,0.058);(219.0,0.021);(220.0,0.015);(221.0,0.009);(227.0,0.005);(228.0,0.09);(229.0,0.026);(230.0,0.272);(231.0,0.057);(232.0,0.031);(233.0,0.007);(240.0,0.009);(241.0,0.01);(243.0,0.005);(244.0,0.008);(246.0,0.005);(255.0,0.007);(256.0,0.006);(257.0,0.003);(258.0,0.008);(259.0,0.005);(260.0,0.006);(272.0,0.013);(273.0,0.021);(274.0,0.009);(275.0,0.006);(317.0,0.339);(318.0,0.112);(319.0,0.053);(320.0,0.01);(329.0,0.031);(330.0,0.012);(331.0,0.005);(391.0,0.005);(419.0,0.009);(420.0,0.004);(434.0,0.036);(435.0,0.016);(436.0,0.008)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,3.403403);(86.0,38.938939);(87.0,4.404404);(88.0,16.616617);(89.0,2.202202);(90.0,0.900901);(94.0,0.800801);(97.0,0.1001);(98.0,2.502503);(99.0,2.902903);(100.0,37.337337);(101.0,3.903904);(102.0,8.308308);(103.0,3.903904);(104.0,1.701702);(112.0,7.807808);(113.0,2.702703);(114.0,7.507508);(115.0,11.111111);(116.0,3.503504);(117.0,4.004004);(118.0,0.4004);(119.0,1.201201);(124.0,0.2002);(125.0,0.1001);(126.0,1.201201);(128.0,32.732733);(129.0,3.803804);(130.0,13.713714);(131.0,7.307307);(132.0,6.206206);(133.0,6.006006);(134.0,0.1001);(140.0,5.105105);(141.0,0.600601);(142.0,4.004004);(143.0,1.801802);(144.0,0.3003);(146.0,5.405405);(147.0,24.324324);(148.0,3.403403);(149.0,2.302302);(151.0,1.201201);(152.0,0.1001);(153.0,0.500501);(156.0,100.0);(157.0,12.012012);(158.0,4.104104);(160.0,2.402402);(167.0,0.800801);(170.0,0.700701);(172.0,3.103103);(173.0,0.800801);(174.0,76.876877);(175.0,12.912913);(176.0,5.905906);(182.0,0.3003);(186.0,1.901902);(187.0,0.2002);(188.0,0.4004);(189.0,0.2002);(191.0,0.1001);(193.0,0.700701);(198.0,0.2002);(200.0,5.005005);(201.0,1.001001);(202.0,2.902903);(204.0,2.102102);(212.0,0.700701);(214.0,2.302302);(215.0,1.101101);(216.0,1.201201);(218.0,2.202202);(220.0,0.1001);(221.0,0.600601);(228.0,4.504505);(229.0,2.002002);(230.0,13.413413);(231.0,2.602603);(232.0,0.700701);(238.0,0.2002);(243.0,0.1001);(244.0,0.3003);(255.0,0.900901);(256.0,0.1001);(258.0,0.500501);(269.0,0.900901);(272.0,1.101101);(281.0,0.2002);(316.0,0.1001);(317.0,14.114114);(318.0,4.604605);(319.0,1.101101);(320.0,0.1001);(329.0,0.800801);(330.0,0.4004);(434.0,1.201201);(435.0,0.3003);(446.0,0.1001);(477.0,0.2002)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9912543328);(28.01817382,5.721432946);(29.02599842,1.735684203);(30.03382302,24.56123379);(31.04164762,1.071130658);(32.04947222,1.406471003);(42.03382302,1.773392718);(43.04164762,1.105133227);(43.98927962,0.9532320132);(44.04947222,2.093600606);(44.99710422,4.722990698);(56.04947222,6.14861782);(57.05729682,0.8218303132);(58.06512142,4.870640845);(70.06512142,4.667331756);(71.07294602,0.9968098091);(72.08077062,2.796083526);(73.01582662,1.005393302);(74.02365122,12.439342);(87.03147582,1.105489911);(88.03930042,1.148421157);(89.04712502,0.8223703897);(99.09166842,1.015787481);(100.099493,1.801883751);(101.1073176,7.065716753);(102.0549496,0.8172198985);(129.0784234,0.9094578405);(129.1022317,1.852013516);(130.086248,1.878307438);(145.0971458,0.7872325988);(146.1049704,0.9144937053)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(28.01817382,3.594545475);(30.03382302,13.36902876);(42.03382302,1.765109855);(43.04164762,0.6551001819);(44.04947222,1.179331702);(44.99710422,0.6906286723);(56.01308792,0.606085034);(56.04947222,1.800798569);(58.06512142,1.19780357);(70.06512142,1.820287717);(71.03115062,0.5939431024);(71.07294602,0.7108731207);(72.08077062,0.9638885842);(73.04679982,4.810353708);(74.02365122,1.819202135);(75.02606472,1.499289878);(89.04171392,2.320629439);(90.04953852,0.8677520927);(91.05736312,0.7698675874);(99.09166842,1.272433837);(101.1073176,21.13214484);(102.1100484,1.379354467);(103.1229668,0.6096383983);(117.036628,2.308438135);(129.1022317,2.255139128);(146.063175,4.549379562);(148.0788242,0.5795107485);(174.0944734,0.7495732267);(188.1101226,0.7192215465);(202.1257718,0.8603689764);(203.1210204,0.8281575893)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(27.02292522,1.096841976);(28.01817382,1.757229395);(30.03382302,15.57472517);(31.04164762,0.9059758364);(42.03382302,1.499957954);(43.04164762,1.057159463);(43.98927962,0.8062556735);(44.04947222,1.770832611);(44.99710422,3.994235375);(56.04947222,6.038076562);(57.05729682,1.173496872);(58.06512142,4.423660783);(70.06512142,4.604433699);(71.07294602,1.419642173);(72.08077062,2.67507903);(73.01582662,1.49081096);(74.02365122,10.52120942);(75.03147582,0.969632175);(87.03147582,0.9350373257);(88.03930042,0.9715881535);(99.09166842,1.121211802);(100.099493,2.566216886);(101.1073176,7.898524626);(102.1151422,1.333282612);(129.0784234,0.7692309255);(129.1022317,0.8587144215);(130.086248,1.588696149);(146.1049704,0.7759781172)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(28.01817382,2.512641135);(30.03382302,2.965127771);(42.03382302,1.287232986);(44.04947222,1.048822124);(44.99710422,3.137535231);(56.04947222,1.504058729);(70.06512142,1.352267706);(71.03115062,1.958871983);(73.04679982,11.38705843);(74.02365122,7.967830719);(74.04796012,0.9743477328);(75.06244902,1.207313442);(88.05769762,0.9452719333);(100.0576976,1.161013596);(102.0733468,6.531018798);(114.0733468,1.23630689);(116.0705988,1.386170806);(116.088996,1.251077288);(128.088996,1.616618423);(129.0968206,0.9352210261);(130.086248,1.134462134);(130.1046452,1.587776498);(142.1046452,0.8251963016);(143.1124698,1.137326208);(144.1202944,0.8961162681);(145.0971458,0.850349177);(157.115543,0.9582598912);(171.1311922,1.167674298);(173.1468414,3.533827376);(201.1417555,1.027521021);(203.1210204,0.9204661161)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(28.01817382,2.404579111);(30.03382302,13.99875555);(42.03382302,1.148447109);(43.04164762,0.8094171745);(44.04947222,2.121581098);(44.99710422,5.407737963);(56.04947222,0.9862199972);(58.06512142,3.368289025);(71.03115062,1.378195791);(71.07294602,1.01696004);(72.08077062,1.583441012);(73.04679982,8.785724632);(74.04796012,0.7517613904);(74.05462442,0.7532827709);(75.06244902,1.407751933);(88.05769762,1.307862917);(100.0576976,1.377090897);(102.0733468,1.257602496);(128.088996,0.8772458053);(130.086248,0.8337780827);(142.1046452,1.018387387);(145.0971458,0.8579537905);(146.063175,2.0951251);(157.115543,1.173091486);(171.1311922,1.050149265);(172.1390168,0.8388368227);(173.1468414,2.346723713);(174.154666,1.035879705);(187.102298,0.850355433);(201.1417555,1.068067475);(203.1210204,1.13414263)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(28.01817382,1.853368394);(30.03382302,8.731301517);(42.03382302,0.7899527794);(44.04947222,1.148748559);(56.04947222,0.7031933838);(57.06987282,1.106857914);(58.06512142,1.132311444);(59.03115062,1.341738681);(72.08077062,1.015687442);(73.01041552,1.069173771);(74.02365122,1.932738719);(75.02606472,4.735408483);(77.04171392,1.062771267);(99.09166842,1.178878792);(101.1073176,18.30672331);(102.1100484,1.194931266);(102.1151422,0.7346641289);(103.0209788,1.575978852);(103.1229668,1.429493027);(115.0937474,0.6755939171);(129.1022317,3.213764265);(130.0318766,1.986947402);(131.0886615,1.028750794);(132.0475258,4.423935589);(145.0971458,1.307689579);(147.112795,1.346838106);(160.0788242,0.7341255943);(172.0788242,0.9571920183);(174.0944734,0.715185725);(188.1101226,1.728383365);(203.1210204,1.720636534)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(28.01817382,1.167843988);(30.03382302,1.463299004);(44.99710422,3.53888386);(47.01275342,1.028683668);(55.05422362,0.8956260876);(57.06987282,2.173333463);(59.03115062,2.801045227);(74.02365122,6.509879869);(74.04204842,1.128371933);(84.08077062,0.9906206269);(86.04204842,1.674615928);(88.03930042,1.319709624);(88.05769762,3.689945232);(100.0576976,1.178393125);(101.1073176,1.074752185);(102.0549496,1.70883976);(102.0733468,1.006171035);(114.0733468,1.798231652);(115.0937474,1.736852229);(116.0705988,1.381019574);(116.088996,1.120771762);(128.088996,1.91042605);(130.086248,1.945830053);(130.1046452,1.234577636);(144.1202944,2.08750667);(145.0971458,1.670464112);(157.115543,3.06655587);(159.1311922,4.122124456);(203.1210204,2.363566897);(215.193789,1.660633111);(245.167968,1.444724852)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(28.01817382,1.146882739);(30.03382302,10.64026769);(32.04947222,1.019834777);(42.03382302,1.014213972);(44.04947222,1.739638954);(44.99710422,4.340293757);(47.01275342,0.9771600809);(55.05422362,0.8231771266);(56.04947222,1.695605005);(57.05729682,0.8009278592);(57.06987282,1.571561508);(58.06512142,2.745185358);(59.03115062,2.536740787);(70.06512142,0.8883518235);(72.08077062,1.481695591);(74.04204842,1.547493831);(101.1073176,0.905621918);(115.0937474,1.245698524);(130.0318766,1.408133996);(130.086248,1.702593761);(132.0475258,2.442697678);(145.0971458,1.690959731);(146.063175,0.7999824687);(157.115543,3.532641363);(159.1311922,3.978506206);(172.0788242,1.040835965);(174.0944734,0.9098475258);(188.1101226,0.9531497792);(203.1210204,2.53172138);(215.193789,1.185365241);(245.167968,1.532919147)
LC-MS/MS	Quattro_QQQ	Positive	low	View Spectrum	(84.116,100.0);(129.978,81.865);(147.021,28.238)
LC-MS/MS	Quattro_QQQ	Positive	med	View Spectrum	(56.129,19.391);(67.156,8.454);(84.101,100.0)
LC-MS/MS	Quattro_QQQ	Positive	high	View Spectrum	(41.363,21.579);(42.456,5.724);(43.416,4.539);(56.082,100.0);(65.174,4.539);(67.187,19.737);(69.076,13.553);(74.063,5.066);(84.093,62.368)
LC-MS/MS	LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)	Positive	Not Available	View Spectrum	(100.111848,0.002002002);(102.033748,0.002002002);(102.114781,0.001001001);(110.019746,0.001001001);(129.102262,0.005005005);(129.138567,0.002002002);(130.008048,0.001001001);(130.081718,0.001001001);(130.08368,0.001001001);(130.086202,0.1031031031);(130.087603,0.001001001);(130.088724,0.001001001);(131.089371,0.006006006);(133.096896,0.001001001);(137.132305,0.001001001);(139.982008,0.002002002);(141.95881,0.004004004);(146.596085,0.001001001);(146.942349,0.001001001);(147.019426,0.001001001);(147.055797,0.001001001);(147.0814,0.004004004);(147.086791,0.001001001);(147.088139,0.001001001);(147.08915,0.001001001);(147.094204,0.001001001);(147.095552,0.001001001);(147.097237,0.001001001);(147.098922,0.001001001);(147.10027,0.001001001);(147.101281,0.001001001);(147.102292,0.001001001);(147.103977,0.003003003);(147.107347,0.005005005);(147.109706,0.011011011);(147.112739,1.0);(147.114424,0.009009009);(147.115773,0.011011011);(147.117458,0.003003003);(147.118469,0.004004004);(147.119817,0.002002002);(147.120828,0.003003003);(147.121502,0.003003003);(147.124536,0.001001001);(147.125884,0.001001001);(147.127907,0.001001001);(147.128581,0.001001001);(147.129255,0.001001001);(147.130604,0.001001001);(147.136671,0.001001001);(147.13802,0.001001001);(147.139368,0.001001001);(147.143751,0.004004004);(147.148134,0.001001001);(147.169377,0.001001001);(147.205804,0.001001001);(147.283088,0.001001001);(147.298958,0.001001001);(147.63179,0.001001001);(148.109664,0.003003003);(148.112728,0.001001001);(148.113409,0.001001001);(148.115452,0.0600600601);(148.118176,0.001001001);(149.022561,0.002002002);(149.116068,0.002002002);(149.118132,0.001001001);(155.142526,0.001001001);(158.002552,0.018018018);(158.096003,0.001001001);(158.960868,0.002002002);(163.132671,0.004004004);(170.096285,0.001001001);(171.137707,0.001001001);(171.149125,0.024024024);(172.152025,0.001001001);(174.127584,0.009009009);(179.063653,0.001001001);(182.094124,0.001001001);(182.984796,0.007007007);(186.955984,0.001001001);(187.12606,0.004004004);(190.992536,0.001001001);(199.028604,0.001001001);(199.179842,0.002002002);(203.222581,0.012012012);(223.063237,0.005005005);(233.173966,0.001001001);(263.080586,0.001001001);(279.157671,0.001001001);(293.217927,0.025025025);(294.22008,0.001001001);(391.282894,0.026026026);(392.286254,0.004004004);(426.35669,0.001001001);(436.339497,0.001001001);(537.389605,0.009009009);(538.39105,0.002002002)
LC-MS/MS	LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)	Positive	Not Available	View Spectrum	(74.036102,0.001001001);(83.947678,1.0);(84.954651,0.004004004);(85.975784,0.003003003);(88.76371,0.001001001);(100.961411,0.001001001);(101.974533,0.003003003);(112.064987,0.005005005);(113.007813,0.001001001)
LC-MS/MS	LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)	Positive	Not Available	View Spectrum	(84.017349,0.041041041);(101.150543,0.002002002);(129.190994,0.0870870871);(130.00145,1.0)
LC-MS/MS	LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)	Positive	Not Available	View Spectrum	(84.007416,0.009009009);(85.06601,0.044044044);(119.950378,0.002002002);(124.7397,0.001001001);(130.027802,0.1851851852);(131.002106,1.0);(131.830765,0.002002002);(147.887039,0.001001001);(148.792908,0.001001001)
LC-MS/MS	LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)	Positive	Not Available	View Spectrum	(100.111848,0.001001001);(102.033553,0.002002002);(105.547078,0.001001001);(110.019964,0.001001001);(110.069461,0.001001001);(110.071206,0.041041041);(110.072515,0.001001001);(110.073169,0.001001001);(111.020036,0.001001001);(111.074631,0.001001001);(113.707811,0.001001001);(113.939019,0.001001001);(113.996932,0.001001001);(114.020155,0.001001001);(114.039245,0.004004004);(114.042695,0.001001001);(114.048676,0.001001001);(114.049366,0.001001001);(114.050057,0.001001001);(114.051437,0.001001001);(114.053508,0.002002002);(114.054658,0.002002002);(114.055118,0.001001001);(114.056729,0.005005005);(114.057419,0.003003003);(114.058569,0.014014014);(114.05926,0.014014014);(114.06041,0.8598598599);(114.061791,0.013013013);(114.062481,0.013013013);(114.064092,0.005005005);(114.065472,0.002002002);(114.066623,0.001001001);(114.067313,0.002002002);(114.068694,0.001001001);(114.069154,0.001001001);(114.069844,0.001001001);(114.070535,0.001001001);(114.071225,0.001001001);(114.074907,0.001001001);(114.077669,0.001001001);(114.07905,0.001001001);(114.081581,0.004004004);(114.100917,0.001001001);(114.124172,0.002002002);(114.181995,0.001001001);(114.414652,0.001001001);(114.559034,0.003003003);(114.559961,0.001001001);(114.561814,0.0770770771);(114.563203,0.001001001);(114.563898,0.001001001);(115.061868,0.001001001);(115.063034,0.001001001);(129.101985,0.003003003);(130.08396,0.001001001);(130.086202,0.0890890891);(130.087884,0.001001001);(130.088724,0.001001001);(131.089371,0.003003003);(137.132305,0.001001001);(141.95849,0.005005005);(146.596085,0.001001001);(146.934947,0.001001001);(146.964557,0.001001001);(147.019426,0.002002002);(147.053439,0.001001001);(147.07163,0.001001001);(147.0814,0.004004004);(147.086791,0.001001001);(147.089824,0.001001001);(147.090835,0.001001001);(147.091845,0.001001001);(147.096226,0.001001001);(147.097237,0.001001001);(147.099259,0.001001001);(147.10027,0.001001001);(147.102292,0.002002002);(147.103977,0.002002002);(147.104988,0.002002002);(147.10701,0.005005005);(147.108021,0.003003003);(147.109706,0.015015015);(147.112402,1.0);(147.114761,0.015015015);(147.115436,0.014014014);(147.117795,0.005005005);(147.119817,0.002002002);(147.120828,0.001001001);(147.121502,0.001001001);(147.122514,0.002002002);(147.124536,0.001001001);(147.12521,0.001001001);(147.126559,0.001001001);(147.127233,0.001001001);(147.128581,0.001001001);(147.129255,0.001001001);(147.131278,0.001001001);(147.133975,0.001001001);(147.13802,0.001001001);(147.143414,0.004004004);(147.172075,0.001001001);(147.205804,0.002002002);(147.260808,0.001001001);(147.290516,0.001001001);(147.631452,0.001001001);(148.109664,0.005005005);(148.113068,0.001001001);(148.115792,0.0600600601);(148.117835,0.001001001);(148.118857,0.001001001);(149.022561,0.002002002);(149.041805,0.001001001);(149.116412,0.002002002);(152.081698,0.028028028);(153.084914,0.001001001);(155.142526,0.001001001);(156.070113,0.001001001);(156.071586,0.001001001);(156.073428,0.002002002);(156.074533,0.002002002);(156.076374,0.1271271271);(156.078584,0.002002002);(156.079689,0.002002002);(156.082267,0.001001001);(156.110263,0.001001001);(157.079647,0.005005005);(158.002552,0.007007007);(158.960868,0.001001001);(163.132278,0.002002002);(167.012118,0.001001001);(171.137707,0.001001001);(171.149125,0.022022022);(172.152025,0.001001001);(174.12715,0.008008008);(179.062747,0.001001001);(180.073108,0.001001001);(180.07676,0.0700700701);(180.079498,0.001001001);(180.080868,0.001001001);(181.079157,0.001001001);(182.091804,0.005005005);(182.984796,0.006006006);(187.125577,0.003003003);(190.992038,0.001001001);(198.078436,0.001001001);(198.083175,0.001001001);(198.087387,0.1161161161);(198.090547,0.002002002);(198.092127,0.001001001);(199.09014,0.005005005);(199.179842,0.001001001);(210.086829,0.004004004);(223.063237,0.001001001);(227.053978,0.002002002);(227.093403,0.001001001);(227.096635,0.001001001);(227.098574,0.001001001);(227.102453,0.002002002);(227.104392,0.001001001);(227.108271,0.006006006);(227.113443,0.4824824825);(227.117322,0.007007007);(227.119261,0.005005005);(227.121201,0.001001001);(227.123787,0.002002002);(227.12702,0.001001001);(227.132192,0.001001001);(227.172931,0.002002002);(227.292626,0.001001001);(228.110364,0.003003003);(228.116872,0.041041041);(229.117139,0.001001001);(229.119104,0.001001001);(279.157671,0.001001001);(282.220291,0.001001001);(293.216979,0.005005005);(293.220772,0.001001001);(294.221033,0.001001001);(301.114593,0.003003003);(301.118541,0.001001001);(373.217658,0.003003003);(391.282894,0.017017017);(392.284786,0.002002002);(453.217244,0.003003003);(537.387252,0.004004004);(538.38869,0.001001001)
LC-MS/MS	LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)	Positive	Not Available	View Spectrum	(55.06591,0.001001001);(72.020958,0.1151151151);(73.083626,0.011011011);(90.009491,0.018018018);(91.06646,0.021021021);(95.201385,0.001001001);(99.622131,0.001001001);(105.368011,0.1501501502);(107.324768,0.001001001);(110.091736,0.1581581582);(114.01622,0.002002002);(138.02034,0.032032032);(152.046768,0.2022022022);(154.05722,0.001001001);(156.039276,1.0);(180.068893,0.5375375375);(182.121201,0.0800800801);(192.179367,0.008008008);(198.11055,0.7277277277);(210.192596,0.023023023)
LC-MS/MS	LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)	Positive	Not Available	View Spectrum	(83.982239,0.042042042);(101.062607,0.002002002);(129.402756,0.1551551552);(130.013702,1.0)
LC-MS/MS	LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)	Positive	Not Available	View Spectrum	(83.094437,0.001001001);(90.096451,0.001001001);(93.085938,0.001001001);(110.03894,0.1381381381);(122.164658,0.001001001);(137.999527,0.046046046);(152.171158,0.003003003);(154.174545,0.005005005);(156.141922,0.0890890891);(164.181488,0.002002002);(180.153717,0.1021021021);(181.241577,0.02002002);(182.223099,0.004004004);(192.178833,0.024024024);(198.238846,0.009009009);(209.220016,0.2592592593);(210.092178,1.0)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(69.0,0.012012012);(71.0,0.001001001);(73.4,0.001001001);(85.0,0.001001001);(98.9,0.001001001);(101.0,0.004004004);(113.1,0.1441441441);(114.9,0.001001001);(126.7,0.001001001);(144.6,0.1241241241);(145.1,1.0)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(41.1,0.004004004);(57.0,0.001001001);(58.9,0.023023023);(69.2,0.1911911912);(70.8,0.007007007);(73.2,0.044044044);(83.3,0.005005005);(97.1,0.025025025);(99.0,0.0590590591);(101.1,0.02002002);(113.2,0.0750750751);(114.6,0.002002002);(145.1,1.0)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(41.3,0.5405405405);(44.8,0.041041041);(59.0,0.2952952953);(69.4,1.0);(70.7,0.1061061061);(73.0,0.2782782783);(97.2,0.1311311311);(99.1,0.2052052052);(145.3,0.6066066066)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(40.9,1.0);(59.0,0.1231231231);(69.0,0.1911911912);(70.7,0.1121121121)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(41.2,1.0)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(49.8,0.001001001);(56.7,0.001001001);(68.9,0.008008008);(74.0,0.001001001);(83.3,0.012012012);(84.0,0.0670670671);(90.8,0.001001001);(96.2,0.001001001);(96.8,0.003003003);(98.2,0.001001001);(101.2,0.004004004);(102.4,0.001001001);(111.8,0.001001001);(112.5,0.001001001);(115.3,0.004004004);(118.8,0.001001001);(128.8,0.026026026);(130.2,0.4014014014);(146.5,0.002002002);(147.1,1.0)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(56.4,0.001001001);(67.0,0.002002002);(69.2,0.007007007);(70.2,0.001001001);(72.4,0.001001001);(74.0,0.003003003);(84.3,1.0);(85.1,0.006006006);(88.1,0.001001001);(95.1,0.001001001);(96.2,0.001001001);(97.3,0.001001001);(101.1,0.003003003);(102.3,0.003003003);(111.3,0.001001001);(112.0,0.003003003);(112.5,0.001001001);(115.0,0.001001001);(128.9,0.008008008);(130.1,0.2112112112);(147.0,0.014014014)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(40.9,0.001001001);(55.2,0.004004004);(56.2,0.024024024);(59.8,0.001001001);(65.1,0.001001001);(67.1,0.032032032);(69.1,0.009009009);(72.0,0.001001001);(73.9,0.005005005);(82.2,0.003003003);(82.9,0.001001001);(84.3,1.0);(85.2,0.006006006);(87.3,0.001001001);(88.5,0.001001001);(93.8,0.002002002);(95.2,0.002002002);(96.6,0.001001001);(112.3,0.002002002);(113.0,0.001001001);(130.2,0.007007007);(146.9,0.002002002)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(41.2,0.008008008);(42.9,0.003003003);(55.3,0.028028028);(56.2,0.1641641642);(64.9,0.009009009);(67.0,0.0990990991);(69.2,0.032032032);(69.9,0.002002002);(73.9,0.006006006);(77.0,0.002002002);(77.8,0.002002002);(81.9,0.011011011);(82.5,0.003003003);(84.2,1.0);(95.1,0.001001001);(102.9,0.001001001)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(39.2,0.014014014);(40.8,0.0810810811);(42.0,0.036036036);(43.2,0.028028028);(55.3,0.1311311311);(56.2,0.7077077077);(65.2,0.047047047);(67.0,0.2562562563);(68.0,0.04004004);(69.3,0.1871871872);(77.3,0.017017017);(83.0,0.017017017);(84.3,1.0)
LC-MS/MS	CE-ESI-TOF (CE-system connected to 6210 Time-of-Flight MS, Agilent)	Positive	Not Available	View Spectrum	(147.1113,1.0)
LC-MS/MS	LC-ESI-QTOF (UPLC Q-Tof Premier, Waters)	Positive	Not Available	View Spectrum	(84.0807,1.0);(130.0865,0.3223223223);(147.1133,0.0880880881)
LC-MS/MS	LC-ESI-QTOF (UPLC Q-Tof Premier, Waters)	Positive	Not Available	View Spectrum	(67.0558,0.0540540541);(84.0786,1.0);(84.3087,0.0900900901);(130.0841,0.3263263263);(147.1133,0.1041041041)
LC-MS/MS	LC-ESI-QTOF (UPLC Q-Tof Premier, Waters)	Negative	Not Available	View Spectrum	(145.0977,1.0)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(69.0,1.239426);(71.0,0.05902);(73.4,0.078694);(85.0,0.019673);(98.9,0.127877);(101.0,0.354122);(113.1,14.391108);(114.9,0.078694);(126.7,0.098367);(144.6,12.453276);(145.1,100.0)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(41.1,0.445765);(57.0,0.148588);(58.9,2.30312);(69.2,19.093611);(70.8,0.668648);(73.2,4.420505);(83.3,0.520059);(97.1,2.488856);(99.0,5.906389);(101.1,1.968796);(113.2,7.503715);(114.6,0.185736);(145.1,100.0)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(41.3,54.098361);(44.8,4.098361);(59.0,29.508197);(69.4,100.0);(70.7,10.655738);(73.0,27.868852);(97.2,13.114754);(99.1,20.491803);(145.3,60.655738)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(40.9,100.0);(59.0,12.359551);(69.0,19.101124);(70.7,11.235955)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(41.2,100.0)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(145.0977,100.0)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(49.8,0.068971);(56.7,0.034486);(68.9,0.758686);(74.0,0.094836);(83.3,1.241486);(84.0,6.664368);(90.8,0.086214);(96.2,0.112079);(96.8,0.275886);(98.2,0.051729);(101.2,0.405207);(102.4,0.068971);(111.8,0.146564);(112.5,0.034486);(115.3,0.370722);(118.8,0.025864);(128.8,2.638158);(130.2,40.184499);(146.5,0.224157);(147.1,100.0)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(56.4,0.019225);(67.0,0.249928);(69.2,0.730558);(70.2,0.03845);(72.4,0.03845);(74.0,0.269153);(84.3,100.0);(85.1,0.567144);(88.1,0.086514);(95.1,0.115351);(96.2,0.057676);(97.3,0.096126);(101.1,0.297991);(102.3,0.288378);(111.3,0.057676);(112.0,0.269153);(112.5,0.067288);(115.0,0.086514);(128.9,0.769009);(130.1,21.118908);(147.0,1.432279)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(40.9,0.1016);(55.2,0.355601);(56.2,2.400305);(59.8,0.0762);(65.1,0.0508);(67.1,3.175006);(69.1,0.914402);(72.0,0.0889);(73.9,0.546101);(82.2,0.330201);(82.9,0.0762);(84.3,100.0);(85.2,0.596901);(87.3,0.0762);(88.5,0.1143);(93.8,0.1905);(95.2,0.2159);(96.6,0.0762);(112.3,0.2159);(113.0,0.1143);(130.2,0.660401);(146.9,0.1778)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(41.2,0.81938);(42.9,0.320627);(55.3,2.850018);(56.2,16.423228);(64.9,0.890631);(67.0,9.868187);(69.2,3.170645);(69.9,0.213751);(73.9,0.570004);(77.0,0.213751);(77.8,0.249377);(81.9,1.104382);(82.5,0.320627);(84.2,100.0);(95.1,0.142501);(102.9,0.142501)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(39.2,1.425178);(40.8,8.07601);(42.0,3.562945);(43.2,2.850356);(55.3,13.064133);(56.2,70.783848);(65.2,4.750594);(67.0,25.653207);(68.0,4.038005);(69.3,18.764846);(77.3,1.662708);(83.0,1.662708);(84.3,100.0)
LC-MS/MS	LC-ESI-ITFT	positive	Not Available	View Spectrum	(84.0806,100.0);(85.0645,0.58229);(95.0487,0.194066);(101.1069,0.179518);(102.0909,0.520745);(112.0756,0.70121);(129.1022,1.174353);(130.0861,37.781421);(147.1124,3.734321)
LC-MS/MS	LC-ESI-ITFT	positive	Not Available	View Spectrum	(74.036102,0.058886);(83.947678,100.0);(84.954651,0.372598);(85.975784,0.25396);(88.76371,0.115953);(100.961411,0.057014);(101.974533,0.279693);(112.064987,0.4797);(113.007813,0.069722)
LC-MS/MS	LC-ESI-ITFT	positive	Not Available	View Spectrum	(84.017349,4.143392);(101.150543,0.227926);(129.190994,8.673511);(130.00145,100.0)
LC-MS/MS	LC-ESI-ITFT	positive	Not Available	View Spectrum	(84.007416,0.945959);(85.06601,4.357927);(119.950378,0.155371);(124.7397,0.105564);(130.027802,18.54488);(131.002106,100.0);(131.830765,0.152459);(147.887039,0.073587);(148.792908,0.084257)
LC-MS/MS	LC-ESI-ITFT	positive	Not Available	View Spectrum	(83.982239,4.234101);(101.062607,0.229048);(129.402756,15.486457);(130.013702,100.0)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(84.0807,100.0);(130.0865,32.269939);(147.1133,8.828221)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(67.0558,5.385577);(84.0786,100.0);(84.3087,9.057692);(130.0841,32.673077);(147.1133,10.432692)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(56.05184,2.8);(56.94407,10.2);(59.02969,3.0);(84.08305,100.0);(84.96123,7.0);(90.94891,8.0);(95.0488,3.2);(100.9343,26.1);(102.94753,3.0);(110.92355,5.2);(128.95945,1.8);(130.08879,36.6);(147.00319,4.9)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(39.57391,2.5);(42.03438,6.8);(43.53944,2.3);(52.16377,6.3);(56.04933,50.1);(56.99601,100.0);(58.00622,6.6);(58.99685,35.5);(60.99322,84.3);(72.00321,9.3);(72.73093,11.0);(74.02527,9.3);(96.28375,1.1);(100.04349,13.2);(116.01509,1.7);(130.0833,2.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(56.05054,7.0);(56.94344,9.7);(59.02894,1.3);(64.92859,2.1);(68.98368,3.8);(72.93909,5.5);(74.95352,3.5);(84.08296,100.0);(84.96068,5.4);(95.04935,2.7);(100.93396,6.9)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(41.04046,11.5);(42.03512,3.8);(55.06531,9.8);(56.05092,100.0);(57.07211,15.3);(67.05608,23.5);(68.05136,4.2);(82.07642,5.3);(84.08221,66.5)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(43.04262,6.5);(52.94955,4.3);(55.05466,16.3);(56.05132,100.0);(56.94324,38.4);(59.93174,3.6);(60.93339,7.9);(67.05328,2.0);(72.93888,2.5);(73.93641,1.9);(84.08326,44.2);(101.04422,2.5)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(40.01686,33.9);(41.03656,46.4);(42.00839,39.1);(45.98816,28.4);(59.00822,100.0);(60.99208,83.4);(72.15363,5.9);(109.73556,7.7);(135.3879,3.9);(143.25436,5.9);(143.8752,10.7)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(145.0914,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(97.0781,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(32.97945,2.1);(39.30548,2.0);(42.00624,4.7);(43.00095,4.6);(44.02535,2.1);(56.04993,11.8);(56.99518,100.0);(58.01361,4.0);(59.02424,11.1);(60.99268,18.4);(70.02904,4.3);(74.0861,1.3);(81.04922,4.7);(82.03091,5.0);(83.05242,3.9);(84.04735,4.7);(87.01552,11.3);(90.93703,2.5);(99.07969,4.2);(100.05727,1.2);(100.98602,6.4);(102.0695,4.2);(109.03844,11.2);(128.0347,9.7);(145.09776,60.8)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.02261,2.5);(41.03844,18.8);(42.03329,4.8);(43.04136,7.0);(55.05412,13.5);(56.04943,100.0);(65.03812,2.0);(67.05411,15.7);(68.04885,3.4);(69.05678,5.3);(82.06472,1.8);(84.08069,36.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(56.05075,5.7);(57.0714,1.5);(67.05684,6.0);(74.03695,1.4);(82.06886,3.5);(84.08232,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(68.34532,100.0);(83.2141,18.83);(95.85287,18.81);(111.2193,20.7);(145.097,34.82)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(61.32955,18.88);(68.34494,100.0);(145.09685,93.16)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(43.0438,1.6);(43.05236,2.9);(56.05049,5.2);(57.03607,3.9);(67.0664,2.2);(84.08172,100.0);(111.09107,3.8);(130.08721,21.7);(147.1125,5.1)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(56.04935,1.3);(56.94246,1.4);(84.08097,100.0);(130.0862,31.7);(147.11268,2.4)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(84.0813,100.0);(85.08457,1.27);(87.09212,5.61);(113.10741,2.19);(123.96437,1.19);(129.10216,1.98);(130.08618,62.93);(138.56892,1.95);(147.11253,8.9);(148.09648,1.15)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(84.08131,100.0);(85.08459,1.75);(87.09216,3.72);(113.10751,1.44);(129.10216,1.95);(130.08618,60.28);(131.08946,1.54);(138.56882,1.63);(147.11256,9.64)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(84.08142,100.0);(123.96507,4.27);(129.10234,1.0);(130.08601,61.65);(147.1121,7.82)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(67.05334,3.9);(80.04891,2.8);(84.08028,95.4);(94.06427,1.4);(102.09091,1.6);(111.09196,1.4);(119.08898,7.5);(129.10236,4.1);(130.08649,84.1);(131.08994,7.0);(147.11299,100.0);(148.11658,7.6)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(67.0415,1.26);(67.0539,22.68);(68.049,3.21);(69.0568,9.7);(84.0805,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(67.0536,1.96);(84.0803,100.0);(130.0861,1.03)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(55.05542,1.16);(56.0512,7.4);(67.05384,3.48);(84.08434,100.0);(130.09009,5.8)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(84.0802,100.0);(85.084,5.7);(101.1064,1.28);(130.0859,25.07);(147.1122,38.44)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(84.0806,100.0);(129.1022,1.17);(130.0861,37.78);(147.1124,3.73)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(41.03759,21.9);(42.03299,36.9);(43.05337,7.1);(51.02239,2.8);(53.03783,2.3);(54.03324,4.3);(55.05358,21.5);(56.04888,64.2);(57.03283,3.2);(65.03785,24.5);(67.05339,12.3);(68.04973,4.7);(69.05666,3.1);(72.08067,2.4);(84.08027,100.0);(85.08387,6.2);(103.05401,4.7)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.03297,11.4);(55.0532,1.2);(56.04885,7.4);(57.06936,5.2);(65.0378,1.2);(67.0536,4.2);(84.08025,100.0);(85.076,11.9);(102.0907,5.7);(105.01203,2.2);(130.08635,25.9);(147.1132,3.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(41.03839,4.35);(42.03342,3.97);(43.04262,1.05);(55.05441,5.57);(56.05069,44.58);(57.07154,1.49);(65.03977,1.4);(67.05516,11.16);(69.05824,2.96);(82.06771,1.16);(84.08249,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(97.07558,1.02);(145.09715,79.66);(146.02365,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(61.98687,7.44);(145.09712,13.05);(146.02367,100.0);(147.02705,5.96)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(56.05069,9.49);(67.05516,4.22);(84.08249,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(41.03839,14.19);(42.03342,7.91);(43.04262,5.07);(54.03406,2.14);(55.05441,13.69);(56.05069,100.0);(57.07154,2.2);(65.03977,3.7);(67.05516,14.01);(68.05159,3.36);(69.05824,7.99);(82.06771,2.16);(84.08249,53.68)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(56.04947,8.4);(67.05415,4.4);(84.0809,100.0);(130.08677,1.2)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(56.05069,1.56);(67.05516,1.08);(84.08249,100.0);(129.1043,1.27);(130.0873,27.88);(147.1131,6.04)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(41.03754,4.72);(42.03291,4.2);(43.04083,1.94);(55.05347,6.47);(56.04898,64.43);(57.05237,1.81);(67.0536,7.87);(68.04895,1.96);(82.06461,1.06);(84.08047,100.0);(85.08366,5.35);(147.1131,1.69);(169.09482,1.96);(185.06253,1.21)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(67.0536,2.91);(84.08047,81.35);(129.10205,3.14);(130.08601,86.27);(131.08975,5.67);(147.1131,100.0);(148.1161,6.43);(169.09482,1.62)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.03291,1.1);(56.04898,4.93);(67.0536,3.12);(84.08047,100.0);(85.08366,5.18);(130.08601,29.42);(131.08975,1.93);(147.1131,2.76)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(28.01872406,0.2509164634);(30.03437413,0.1216059003);(42.03437413,0.1346917063);(44.05002419,0.3245599552);(46.06567426,0.0891799503);(53.03912516,0.1041190397);(55.05477522,0.7635775535);(56.05002419,0.1416113594);(57.07042529,0.1192493317);(58.06567426,0.2125988811);(70.06567426,0.5551025351);(72.08132432,1.952188759);(74.02420337,1.290808206);(74.09697438,0.475427529);(76.03985343,0.1533686629);(82.06567426,0.3338329831);(84.08132432,12.52075311);(86.09697438,1.043990221);(88.03985343,0.1754237025);(99.09222335,1.245513941);(101.1078734,24.49854498);(102.0555035,0.1460514051);(103.1235235,1.630545087);(111.0922234,0.1704320418);(112.0762389,4.610020863);(113.0602545,2.206004446);(116.0711536,0.3138096035);(118.0868036,0.121891615);(129.102788,3.954060264);(130.0868036,20.6889014);(147.1133527,19.65121851)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(28.01872406,0.4826238616);(30.03437413,0.6800632158);(41.03912516,0.6672046322);(42.03437413,0.3087651275);(43.05477522,0.1906142792);(44.05002419,0.5995241647);(46.06567426,0.346434791);(53.03912516,0.2829824541);(55.05477522,2.155177604);(56.05002419,1.426762478);(57.07042529,0.4824752937);(58.02928875,0.2511194924);(58.06567426,0.9947571193);(70.06567426,1.087435051);(72.08132432,2.061213111);(74.02420337,0.932954834);(74.09697438,0.7621815191);(76.03985343,0.1861554951);(82.06567426,1.041197445);(84.08132432,36.63657728);(86.09697438,2.151802526);(88.03985343,0.1793040144);(99.09222335,0.779228057);(101.1078734,28.30261376);(103.1235235,1.395167895);(111.0922234,0.200417814);(112.0762389,2.085029528);(113.0602545,2.260135901);(129.102788,1.502279788);(130.0868036,6.621584283);(147.1133527,2.946217186)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,1.246621914);(28.01872406,2.665536296);(29.03912516,0.3549122715);(30.03437413,0.7513479406);(41.03912516,6.406384768);(42.03437413,5.270366819);(43.05477522,1.84697626);(44.05002419,4.789707874);(46.06567426,0.9044417871);(53.03912516,1.272883199);(54.03437413,0.6699857313);(55.05477522,7.690682503);(56.05002419,9.706761124);(57.07042529,2.600592345);(58.06567426,6.062098569);(60.08132432,0.8296255482);(70.06567426,5.374997239);(72.08132432,5.215593497);(74.02420337,0.7443219314);(74.09697438,1.747338195);(82.06567426,0.7767160303);(84.08132432,22.44874462);(86.09697438,2.406793455);(88.03985343,0.7724362548);(99.09222335,0.6666842439);(101.1078734,3.365642741);(102.0555035,0.4318557954);(103.1235235,0.8037397094);(112.0762389,0.4725403239);(113.0602545,0.5495904816);(130.0868036,1.154080532)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(16.01872406,1.298311296);(28.01872406,0.1749004944);(30.03437413,0.1975123243);(42.03437413,0.0520877568);(44.05002419,0.1604854866);(44.99765427,0.1221065187);(56.01363868,0.0558162389);(59.01330434,0.0614578718);(70.06567426,0.3432396811);(72.0085533,0.6126926854);(72.08132432,1.02939741);(74.02420337,1.343908248);(76.03985343,0.0546160042);(82.06567426,0.0981028329);(84.08132432,0.4648903316);(86.02420337,0.0375043492);(88.03985343,0.1240539627);(97.07657329,0.0539135887);(99.04460446,0.072219776);(99.09222335,1.478297102);(100.0398534,0.0545413043);(101.0602545,0.0456484932);(101.1078734,9.856166503);(102.0555035,0.0373856381);(110.0605889,0.0476309371);(111.0446045,0.0383558515);(114.0555035,0.1473830529);(116.0711536,0.3116330582);(127.087138,2.699496307);(128.0711536,6.218004515);(145.0977027,72.70824038)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(16.01872406,1.201944154);(26.003074,0.1973477907);(28.01872406,1.622450453);(30.03437413,0.9159496619);(42.03437413,0.3525169349);(44.05002419,0.7743189321);(44.99765427,0.6558574386);(56.01363868,0.2707298297);(56.05002419,0.1639985021);(58.06567426,0.1675024579);(68.05002419,0.3032331936);(70.06567426,0.8970535787);(72.0085533,4.080050936);(72.08132432,2.63082565);(74.02420337,4.110355665);(76.03985343,0.3983300091);(82.06567426,1.006792065);(84.08132432,3.268428456);(86.02420337,0.2333789865);(88.03985343,0.5098565093);(97.07657329,0.5761742315);(99.04460446,0.2635775501);(99.09222335,3.669128356);(101.0602545,0.1936092225);(101.1078734,15.55348061);(110.0605889,0.4466065048);(114.0555035,0.3797855318);(116.0711536,0.9365413648);(127.087138,2.329748919);(128.0711536,12.20804559);(145.0977027,39.68238091)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(16.01872406,2.03246872);(26.003074,0.7859215662);(28.01872406,5.836451766);(30.03437413,1.740295604);(40.01872406,1.082508592);(41.03912516,0.7291043253);(42.03437413,2.470003388);(44.05002419,4.325958883);(44.99765427,5.628320262);(53.99798862,0.7277735843);(54.03437413,0.7454328031);(55.05477522,1.458631929);(56.01363868,2.391564996);(56.05002419,2.873439427);(58.06567426,1.214861463);(68.05002419,1.34931334);(70.06567426,3.584358448);(72.0085533,14.39943621);(72.08132432,3.491234836);(74.02420337,6.96730204);(82.06567426,3.478442775);(84.08132432,10.43902641);(88.03985343,1.264963651);(97.07657329,1.441772784);(99.09222335,4.476191133);(101.1078734,6.134421215);(110.0605889,0.7838336456);(111.0446045,1.055246115);(127.087138,1.321452466);(128.0711536,4.153971802);(145.0977027,1.616295821)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(145.09825,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(99.09277,5.38);(127.08769,4.84);(128.0717,3.71);(128.0717,3.71);(145.09825,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(44.9982,100.0);(110.06114,2.23);(110.06114,2.23)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(84.08078,100.0);(130.08626,57.64);(130.08626,57.64);(147.1128,16.02)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(58.06513,7.31);(84.08078,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03858,8.43);(44.04948,4.96);(55.05423,11.35);(56.04948,100.0);(58.06513,33.62);(84.08078,51.89)

Food Sources

	Name	Group
	Common bean	Pulses and beans	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Lysine		Pipecolic acid	human	urine	unknown	Not Available	Not Available	Not Available	C₆H₁₁NO₂	129.078978598	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Lysine