PhytoHub: Showing entry for Shikimate

Shikimate

Identification

PhytoHub ID

PHUB002330

Name

Shikimate

Systematic Name

(3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid

Synonyms

(-)-3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid
(-)-Shikimic acid
(3R,4S,5R)-3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid
3,4,5-Trihydroxy-1-cyclohexenecarboxylate
3a,4a,5b-Trihydroxy-1-cyclohexene-1-carboxylate
3alpha,4alpha,5beta-Trihydroxy-1-cyclohexene-1-carboxylate

CAS Number

138-59-0

Average Mass

174.152

Monoisotopic Mass

174.052823422

Chemical Formula

C₇H₁₀O₅

IUPAC Name

(3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid

InChI Key

JXOHGGNKMLTUBP-HSUXUTPPSA-N

InChI Identifier

InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1

SMILES

O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 2.06e+02 g/l
LogS (ALOGPS): 0.07
LogP (ALOGPS): -1.70
Hydrogen Acceptors: 5
Hydrogen Donors: 4
Rotatable Bond Count: 1
Polar Surface Area: 97.99000000000001
Refractivity: 38.9603
Polarizability: 16.005040408136242
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -3.224778959977734
pKa (strongest acidic): 3.911274828419261
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

FooDB (Foods): FDB031172
PubChem: 8742

Taxonomy as Food Phytochemical

Family: Miscellaneous phytochemicals
Class: Miscellaneous phytochemicals
Sub-class: Not Available

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Organooxygen compounds
Super-class: Organic oxygen compounds
Sub-class: Alcohols and polyols
Direct Parent Name: Shikimic acids and derivatves
Alternative Parent Names: ["Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Polyols", "Secondary alcohols"]
External Descriptor Annotations: ["alpha,beta-unsaturated monocarboxylic acid", "cyclohexenecarboxylic acid", "hydroxy monocarboxylic acid"]
Substituent Names: ["Aliphatic homomonocyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Organic oxide", "Polyol", "Secondary alcohol", "Shikimic acid or derivatives"]

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	(82.0,0.002002002);(83.0,0.016016016);(84.0,0.006006006);(85.0,0.016016016);(86.0,0.006006006);(87.0,0.016016016);(88.0,0.007007007);(89.0,0.013013013);(90.0,0.004004004);(91.0,0.036036036);(92.0,0.013013013);(93.0,0.0500500501);(94.0,0.01001001);(95.0,0.021021021);(96.0,0.012012012);(97.0,0.012012012);(98.0,0.005005005);(99.0,0.016016016);(100.0,0.003003003);(101.0,0.0760760761);(102.0,0.012012012);(103.0,0.0790790791);(104.0,0.01001001);(105.0,0.045045045);(106.0,0.007007007);(107.0,0.008008008);(108.0,0.004004004);(109.0,0.018018018);(110.0,0.003003003);(111.0,0.026026026);(112.0,0.005005005);(113.0,0.01001001);(114.0,0.002002002);(115.0,0.023023023);(116.0,0.045045045);(117.0,0.03003003);(118.0,0.007007007);(119.0,0.025025025);(120.0,0.005005005);(121.0,0.02002002);(122.0,0.004004004);(123.0,0.016016016);(124.0,0.004004004);(125.0,0.015015015);(126.0,0.006006006);(127.0,0.005005005);(128.0,0.001001001);(129.0,0.019019019);(130.0,0.003003003);(131.0,0.0750750751);(132.0,0.012012012);(133.0,0.1831831832);(134.0,0.025025025);(135.0,0.027027027);(136.0,0.005005005);(137.0,0.009009009);(138.0,0.003003003);(139.0,0.012012012);(140.0,0.005005005);(141.0,0.036036036);(142.0,0.007007007);(143.0,0.01001001);(144.0,0.001001001);(145.0,0.004004004);(146.0,0.001001001);(147.0,0.7177177177);(148.0,0.1181181181);(149.0,0.0850850851);(150.0,0.011011011);(151.0,0.037037037);(152.0,0.007007007);(153.0,0.012012012);(154.0,0.005005005);(155.0,0.007007007);(156.0,0.004004004);(157.0,0.007007007);(158.0,0.001001001);(159.0,0.004004004);(160.0,0.001001001);(161.0,0.005005005);(162.0,0.001001001);(163.0,0.007007007);(164.0,0.004004004);(165.0,0.014014014);(166.0,0.011011011);(167.0,0.045045045);(168.0,0.009009009);(169.0,0.014014014);(170.0,0.002002002);(171.0,0.002002002);(173.0,0.001001001);(175.0,0.002002002);(177.0,0.011011011);(178.0,0.002002002);(179.0,0.007007007);(180.0,0.015015015);(181.0,0.025025025);(182.0,0.008008008);(183.0,0.007007007);(184.0,0.002002002);(185.0,0.001001001);(187.0,0.001001001);(189.0,0.0740740741);(190.0,0.019019019);(191.0,0.038038038);(192.0,0.007007007);(193.0,0.029029029);(194.0,0.006006006);(195.0,0.018018018);(196.0,0.004004004);(197.0,0.003003003);(198.0,0.001001001);(199.0,0.002002002);(200.0,0.001001001);(201.0,0.001001001);(203.0,0.002002002);(204.0,1.0);(205.0,0.2082082082);(206.0,0.0970970971);(207.0,0.021021021);(208.0,0.004004004);(209.0,0.007007007);(210.0,0.004004004);(211.0,0.004004004);(212.0,0.001001001);(213.0,0.001001001);(215.0,0.005005005);(216.0,0.001001001);(217.0,0.008008008);(218.0,0.001001001);(219.0,0.001001001);(221.0,0.027027027);(222.0,0.007007007);(223.0,0.014014014);(224.0,0.004004004);(225.0,0.008008008);(226.0,0.002002002);(227.0,0.003003003);(228.0,0.001001001);(229.0,0.004004004);(230.0,0.001001001);(231.0,0.001001001);(237.0,0.001001001);(238.0,0.001001001);(239.0,0.027027027);(240.0,0.01001001);(241.0,0.011011011);(242.0,0.003003003);(243.0,0.019019019);(244.0,0.004004004);(245.0,0.002002002);(251.0,0.002002002);(252.0,0.001001001);(253.0,0.008008008);(254.0,0.0700700701);(255.0,0.1011011011);(256.0,0.028028028);(257.0,0.013013013);(258.0,0.01001001);(259.0,0.002002002);(260.0,0.001001001);(265.0,0.01001001);(266.0,0.003003003);(267.0,0.029029029);(268.0,0.008008008);(269.0,0.008008008);(270.0,0.002002002);(271.0,0.002002002);(272.0,0.001001001);(281.0,0.007007007);(282.0,0.047047047);(283.0,0.029029029);(284.0,0.011011011);(285.0,0.005005005);(286.0,0.001001001);(299.0,0.001001001);(300.0,0.001001001);(305.0,0.007007007);(306.0,0.002002002);(307.0,0.001001001);(311.0,0.001001001);(312.0,0.005005005);(313.0,0.004004004);(314.0,0.002002002);(315.0,0.001001001);(325.0,0.001001001);(327.0,0.001001001);(329.0,0.005005005);(330.0,0.002002002);(331.0,0.017017017);(332.0,0.006006006);(333.0,0.003003003);(334.0,0.001001001);(341.0,0.002002002);(342.0,0.004004004);(343.0,0.004004004);(344.0,0.002002002);(345.0,0.001001001);(346.0,0.002002002);(347.0,0.001001001);(355.0,0.006006006);(356.0,0.014014014);(357.0,0.0500500501);(358.0,0.018018018);(359.0,0.01001001);(360.0,0.002002002);(371.0,0.002002002);(372.0,0.042042042);(373.0,0.015015015);(374.0,0.008008008);(375.0,0.002002002);(417.0,0.001001001);(447.0,0.007007007);(448.0,0.003003003);(449.0,0.001001001);(461.0,0.001001001);(462.0,0.01001001);(463.0,0.004004004);(464.0,0.002002002)
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum	(85.0,0.007007007);(86.0,0.003003003);(87.0,0.007007007);(88.0,0.003003003);(89.0,0.006006006);(90.0,0.002002002);(91.0,0.019019019);(92.0,0.007007007);(93.0,0.029029029);(94.0,0.006006006);(95.0,0.011011011);(96.0,0.006006006);(97.0,0.006006006);(98.0,0.003003003);(99.0,0.008008008);(100.0,0.001001001);(101.0,0.027027027);(102.0,0.005005005);(103.0,0.042042042);(104.0,0.006006006);(105.0,0.023023023);(106.0,0.004004004);(107.0,0.004004004);(108.0,0.002002002);(109.0,0.01001001);(110.0,0.002002002);(111.0,0.012012012);(112.0,0.002002002);(113.0,0.005005005);(114.0,0.001001001);(115.0,0.01001001);(116.0,0.02002002);(117.0,0.017017017);(118.0,0.004004004);(119.0,0.014014014);(120.0,0.003003003);(121.0,0.013013013);(122.0,0.002002002);(123.0,0.009009009);(124.0,0.002002002);(125.0,0.009009009);(126.0,0.003003003);(127.0,0.003003003);(128.0,0.001001001);(129.0,0.011011011);(130.0,0.002002002);(131.0,0.043043043);(132.0,0.007007007);(133.0,0.1111111111);(134.0,0.016016016);(135.0,0.017017017);(136.0,0.003003003);(137.0,0.006006006);(138.0,0.002002002);(139.0,0.007007007);(140.0,0.003003003);(141.0,0.022022022);(142.0,0.004004004);(143.0,0.007007007);(144.0,0.001001001);(145.0,0.003003003);(146.0,0.001001001);(147.0,0.4144144144);(148.0,0.0670670671);(149.0,0.0520520521);(150.0,0.007007007);(151.0,0.023023023);(152.0,0.005005005);(153.0,0.007007007);(154.0,0.003003003);(155.0,0.004004004);(156.0,0.003003003);(157.0,0.004004004);(158.0,0.001001001);(159.0,0.003003003);(161.0,0.003003003);(162.0,0.001001001);(163.0,0.004004004);(164.0,0.002002002);(165.0,0.009009009);(166.0,0.007007007);(167.0,0.029029029);(168.0,0.006006006);(169.0,0.009009009);(170.0,0.002002002);(171.0,0.002002002);(173.0,0.001001001);(175.0,0.002002002);(177.0,0.008008008);(178.0,0.001001001);(179.0,0.006006006);(180.0,0.011011011);(181.0,0.019019019);(182.0,0.007007007);(183.0,0.005005005);(184.0,0.001001001);(185.0,0.001001001);(187.0,0.001001001);(189.0,0.0530530531);(190.0,0.014014014);(191.0,0.034034034);(192.0,0.007007007);(193.0,0.028028028);(194.0,0.006006006);(195.0,0.018018018);(196.0,0.004004004);(197.0,0.004004004);(198.0,0.001001001);(199.0,0.002002002);(200.0,0.001001001);(201.0,0.001001001);(203.0,0.002002002);(204.0,1.0);(205.0,0.1971971972);(206.0,0.0880880881);(207.0,0.019019019);(208.0,0.004004004);(209.0,0.006006006);(210.0,0.004004004);(211.0,0.003003003);(212.0,0.001001001);(213.0,0.001001001);(215.0,0.004004004);(216.0,0.001001001);(217.0,0.006006006);(218.0,0.001001001);(221.0,0.019019019);(222.0,0.005005005);(223.0,0.009009009);(224.0,0.002002002);(225.0,0.005005005);(226.0,0.001001001);(227.0,0.002002002);(228.0,0.001001001);(229.0,0.003003003);(230.0,0.001001001);(237.0,0.001001001);(239.0,0.016016016);(240.0,0.006006006);(241.0,0.006006006);(242.0,0.002002002);(243.0,0.011011011);(244.0,0.002002002);(245.0,0.001001001);(251.0,0.001001001);(253.0,0.005005005);(254.0,0.04004004);(255.0,0.0550550551);(256.0,0.016016016);(257.0,0.008008008);(258.0,0.006006006);(259.0,0.001001001);(265.0,0.006006006);(266.0,0.001001001);(267.0,0.015015015);(268.0,0.004004004);(269.0,0.004004004);(270.0,0.001001001);(271.0,0.001001001);(281.0,0.004004004);(282.0,0.024024024);(283.0,0.015015015);(284.0,0.006006006);(285.0,0.003003003);(299.0,0.001001001);(305.0,0.003003003);(306.0,0.001001001);(312.0,0.003003003);(313.0,0.002002002);(314.0,0.001001001);(329.0,0.003003003);(330.0,0.001001001);(331.0,0.009009009);(332.0,0.004004004);(333.0,0.002002002);(341.0,0.001001001);(342.0,0.002002002);(343.0,0.003003003);(344.0,0.002002002);(345.0,0.001001001);(346.0,0.001001001);(355.0,0.003003003);(356.0,0.008008008);(357.0,0.025025025);(358.0,0.01001001);(359.0,0.006006006);(360.0,0.001001001);(371.0,0.002002002);(372.0,0.023023023);(373.0,0.01001001);(374.0,0.006006006);(375.0,0.001001001);(447.0,0.004004004);(448.0,0.003003003);(449.0,0.001001001);(461.0,0.001001001);(462.0,0.007007007);(463.0,0.005005005);(464.0,0.002002002)
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum	(60.0,0.003003003);(61.0,0.008008008);(62.0,0.001001001);(63.0,0.001001001);(65.0,0.011011011);(66.0,0.01001001);(67.0,0.003003003);(70.0,0.002002002);(71.0,0.003003003);(72.0,0.011011011);(73.0,1.0);(74.0,0.0870870871);(75.0,0.0820820821);(76.0,0.007007007);(77.0,0.021021021);(78.0,0.003003003);(79.0,0.005005005);(80.0,0.001001001);(81.0,0.004004004);(83.0,0.004004004);(84.0,0.001001001);(85.0,0.003003003);(87.0,0.003003003);(88.0,0.001001001);(89.0,0.002002002);(91.0,0.01001001);(92.0,0.003003003);(93.0,0.014014014);(94.0,0.003003003);(95.0,0.005005005);(96.0,0.003003003);(97.0,0.003003003);(98.0,0.001001001);(99.0,0.003003003);(101.0,0.01001001);(102.0,0.001001001);(103.0,0.022022022);(104.0,0.002002002);(105.0,0.011011011);(106.0,0.001001001);(107.0,0.002002002);(108.0,0.001001001);(109.0,0.005005005);(111.0,0.006006006);(112.0,0.001001001);(113.0,0.002002002);(115.0,0.004004004);(116.0,0.008008008);(117.0,0.008008008);(118.0,0.001001001);(119.0,0.007007007);(120.0,0.001001001);(121.0,0.006006006);(122.0,0.001001001);(123.0,0.004004004);(124.0,0.001001001);(125.0,0.004004004);(126.0,0.001001001);(127.0,0.001001001);(129.0,0.006006006);(130.0,0.001001001);(131.0,0.021021021);(132.0,0.003003003);(133.0,0.0580580581);(134.0,0.008008008);(135.0,0.008008008);(136.0,0.001001001);(137.0,0.002002002);(139.0,0.003003003);(140.0,0.001001001);(141.0,0.012012012);(142.0,0.002002002);(143.0,0.003003003);(145.0,0.001001001);(147.0,0.2382382382);(148.0,0.036036036);(149.0,0.026026026);(150.0,0.003003003);(151.0,0.011011011);(152.0,0.002002002);(153.0,0.003003003);(154.0,0.001001001);(155.0,0.002002002);(156.0,0.001001001);(157.0,0.001001001);(159.0,0.001001001);(161.0,0.001001001);(163.0,0.002002002);(164.0,0.001001001);(165.0,0.004004004);(166.0,0.003003003);(167.0,0.012012012);(168.0,0.002002002);(169.0,0.004004004);(177.0,0.004004004);(179.0,0.002002002);(180.0,0.006006006);(181.0,0.009009009);(182.0,0.003003003);(183.0,0.002002002);(189.0,0.031031031);(190.0,0.007007007);(191.0,0.017017017);(192.0,0.003003003);(193.0,0.013013013);(194.0,0.002002002);(195.0,0.007007007);(196.0,0.001001001);(197.0,0.001001001);(204.0,0.4914914915);(205.0,0.1001001001);(206.0,0.045045045);(207.0,0.008008008);(208.0,0.001001001);(209.0,0.002002002);(210.0,0.001001001);(211.0,0.001001001);(215.0,0.001001001);(217.0,0.003003003);(221.0,0.008008008);(222.0,0.002002002);(223.0,0.004004004);(224.0,0.001001001);(225.0,0.002002002);(229.0,0.001001001);(239.0,0.009009009);(240.0,0.003003003);(241.0,0.003003003);(243.0,0.006006006);(244.0,0.001001001);(253.0,0.002002002);(254.0,0.027027027);(255.0,0.038038038);(256.0,0.011011011);(257.0,0.004004004);(258.0,0.003003003);(265.0,0.004004004);(266.0,0.001001001);(267.0,0.009009009);(268.0,0.002002002);(269.0,0.002002002);(281.0,0.002002002);(282.0,0.017017017);(283.0,0.01001001);(284.0,0.003003003);(285.0,0.001001001);(305.0,0.002002002);(312.0,0.002002002);(313.0,0.001001001);(329.0,0.001001001);(331.0,0.006006006);(332.0,0.002002002);(333.0,0.001001001);(342.0,0.001001001);(343.0,0.001001001);(344.0,0.001001001);(346.0,0.001001001);(355.0,0.002002002);(356.0,0.005005005);(357.0,0.018018018);(358.0,0.006006006);(359.0,0.003003003);(371.0,0.001001001);(372.0,0.018018018);(373.0,0.006006006);(374.0,0.003003003);(447.0,0.004004004);(448.0,0.001001001);(462.0,0.007007007);(463.0,0.003003003);(464.0,0.001001001)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.004);(71.0,0.011);(76.0,0.01);(77.0,0.018);(78.0,0.004);(79.0,0.007);(81.0,0.007);(83.0,0.006);(85.0,0.007);(87.0,0.005);(88.0,0.004);(89.0,0.018);(91.0,0.015);(92.0,0.005);(93.0,0.021);(94.0,0.005);(95.0,0.008);(96.0,0.005);(97.0,0.005);(98.0,0.003);(99.0,0.006);(101.0,0.023);(102.0,0.006);(103.0,0.085);(104.0,0.01);(105.0,0.022);(106.0,0.004);(107.0,0.004);(109.0,0.007);(111.0,0.01);(112.0,0.002);(113.0,0.005);(115.0,0.01);(116.0,0.017);(117.0,0.021);(118.0,0.004);(119.0,0.013);(120.0,0.002);(121.0,0.011);(123.0,0.008);(125.0,0.008);(126.0,0.003);(127.0,0.003);(129.0,0.015);(131.0,0.04);(132.0,0.009);(133.0,0.108);(134.0,0.015);(135.0,0.015);(136.0,0.003);(137.0,0.005);(139.0,0.007);(140.0,0.003);(141.0,0.02);(142.0,0.009);(143.0,0.006);(145.0,0.004);(150.0,0.006);(151.0,0.02);(152.0,0.004);(153.0,0.006);(154.0,0.003);(155.0,0.004);(156.0,0.003);(157.0,0.004);(159.0,0.002);(161.0,0.003);(163.0,0.005);(164.0,0.003);(165.0,0.009);(166.0,0.006);(167.0,0.027);(168.0,0.006);(169.0,0.009);(170.0,0.002);(175.0,0.003);(177.0,0.007);(179.0,0.005);(180.0,0.012);(181.0,0.018);(182.0,0.006);(183.0,0.005);(189.0,0.059);(190.0,0.014);(191.0,0.034);(192.0,0.006);(193.0,0.026);(194.0,0.005);(195.0,0.014);(196.0,0.003);(197.0,0.003);(199.0,0.002);(203.0,0.011);(204.0,1.0);(205.0,0.202);(206.0,0.092);(207.0,0.018);(208.0,0.004);(209.0,0.005);(210.0,0.003);(211.0,0.003);(215.0,0.004);(217.0,0.036);(218.0,0.011);(221.0,0.02);(222.0,0.005);(223.0,0.009);(224.0,0.003);(225.0,0.005);(227.0,0.002);(229.0,0.003);(239.0,0.02);(240.0,0.006);(241.0,0.007);(242.0,0.002);(243.0,0.013);(244.0,0.004);(245.0,0.002);(253.0,0.007);(254.0,0.054);(255.0,0.077);(256.0,0.021);(257.0,0.011);(258.0,0.008);(265.0,0.008);(266.0,0.003);(267.0,0.021);(268.0,0.006);(269.0,0.005);(281.0,0.005);(282.0,0.037);(283.0,0.02);(284.0,0.008);(285.0,0.003);(305.0,0.005);(306.0,0.002);(312.0,0.004);(313.0,0.003);(329.0,0.004);(331.0,0.015);(332.0,0.005);(333.0,0.003);(341.0,0.002);(342.0,0.004);(343.0,0.004);(344.0,0.002);(346.0,0.003);(355.0,0.005);(356.0,0.012);(357.0,0.043);(358.0,0.016);(359.0,0.009);(360.0,0.002);(371.0,0.003);(372.0,0.04);(373.0,0.014);(374.0,0.007);(447.0,0.008);(448.0,0.004);(462.0,0.014);(463.0,0.006);(464.0,0.003)
GC-MS	EI-B	positive	Not Available	View Spectrum	(86.0,0.028237);(87.05,0.111747);(88.05,0.051582);(89.05,0.095311);(90.1,0.026606);(91.05,0.52359);(92.05,0.144018);(93.05,0.7591);(94.05,0.160712);(95.0,0.221735);(96.05,0.147194);(97.0,0.122047);(98.05,0.047162);(99.0,0.139684);(100.0,0.052612);(101.0,0.320694);(102.0,0.082995);(103.05,1.346159);(104.05,0.14994);(105.05,0.495911);(106.05,0.092865);(107.0,0.096427);(108.05,0.038494);(109.0,0.223924);(110.0,0.032099);(111.0,0.240274);(112.0,0.048149);(113.0,0.12033);(114.0,0.018496);(115.0,0.172298);(116.0,0.336744);(117.0,0.40768);(118.0,0.089089);(119.05,0.455615);(120.05,0.076687);(121.0,0.407208);(122.05,0.059307);(123.05,0.234952);(124.0,0.055316);(125.0,0.24714);(126.1,0.084282);(127.05,0.081279);(128.1,0.017766);(129.05,0.363736);(130.05,0.081751);(131.0,1.299856);(132.05,0.209075);(133.05,3.681007);(134.05,0.545991);(135.05,0.491748);(136.05,0.076086);(137.05,0.125565);(138.05,0.03682);(139.05,0.23448);(140.15,0.075399);(141.05,0.916937);(142.05,0.168608);(143.05,0.186417);(144.0,0.030726);(145.0,0.075571);(146.15,0.169466);(147.05,18.148712);(148.05,2.747463);(149.05,1.951371);(150.1,0.223881);(151.05,0.878658);(152.05,0.188391);(153.1,0.191824);(154.1,0.102692);(155.1,0.130157);(156.05,0.121532);(157.0,0.146078);(158.0,0.03579);(159.1,0.118013);(160.1,0.022701);(161.05,0.175388);(162.1,0.03609);(163.05,0.184615);(164.1,0.106126);(165.1,0.389227);(166.0,0.239587);(167.0,0.935432);(168.05,0.182426);(169.05,0.430296);(170.05,0.072095);(171.0,0.072867);(172.0,0.018367);(173.0,0.043);(174.0,0.009012);(175.0,0.082223);(176.0,0.018496);(177.0,0.310995);(178.05,0.057376);(179.05,0.218774);(180.05,0.799353);(181.0,1.002421);(182.0,0.347043);(183.0,0.212809);(184.0,0.068061);(184.95,0.044759);(185.9,0.027164);(187.0,0.102392);(188.05,0.063641);(189.0,5.506169);(190.05,1.023234);(191.0,2.664725);(192.0,0.471793);(193.0,1.921331);(194.0,0.330221);(195.0,0.572039);(196.0,0.120802);(196.95,0.112906);(198.0,0.021886);(199.0,0.046733);(200.0,0.017809);(201.0,0.028108);(202.0,0.025491);(203.05,0.505995);(204.05,100.0);(205.0,17.902474);(206.0,8.622818);(207.0,1.463442);(208.05,0.289539);(208.95,0.286964);(210.0,0.154747);(211.0,0.154661);(212.0,0.041111);(212.95,0.058663);(214.0,0.024761);(215.0,0.222379);(216.05,0.07188);(217.0,0.574614);(218.05,0.117884);(219.0,0.084755);(220.0,0.019526);(221.0,1.419499);(222.05,0.334426);(223.0,0.676577);(224.0,0.15921);(225.0,0.279196);(226.0,0.080292);(227.0,0.116682);(228.05,0.065787);(229.0,0.209118);(230.0,0.067246);(231.0,0.046261);(232.0,0.015277);(233.0,0.013089);(235.0,0.015363);(236.0,0.015277);(237.0,0.101448);(238.05,0.050166);(239.0,1.648529);(240.0,0.41991);(241.0,0.442011);(242.05,0.105696);(243.0,0.964957);(244.05,0.194099);(245.0,0.107971);(246.0,0.023045);(247.0,0.007252);(249.0,0.013432);(250.0,0.005407);(250.95,0.112176);(252.0,0.032529);(253.05,0.390042);(254.05,5.049696);(255.05,6.999093);(256.05,2.114958);(257.05,0.846344);(258.05,0.499215);(259.0,0.111533);(260.1,0.043772);(261.1,0.007939);(262.1,0.005536);(263.1,0.011158);(264.0,0.010128);(265.05,0.792616);(266.05,0.230232);(267.05,1.793835);(268.05,0.427892);(269.05,0.289195);(269.95,0.092479);(271.05,0.075614);(272.1,0.016522);(273.1,0.007639);(274.1,0.003519);(275.1,0.005321);(276.1,0.006823);(277.1,0.003819);(278.1,0.006437);(279.1,0.011158);(280.1,0.011715);(281.1,0.463983);(282.05,4.375522);(283.05,2.325407);(284.05,0.758113);(285.05,0.231133);(286.1,0.047763);(287.1,0.012187);(288.1,0.001116);(289.1,0.004206);(290.1,0.006909);(291.1,0.031542);(292.1,0.008626);(293.1,0.006008);(294.1,0.006566);(295.1,0.006909);(296.1,0.006909);(297.1,0.039094);(298.1,0.015063);(299.1,0.071795);(300.1,0.025791);(301.1,0.01708);(302.1,0.003047);(303.1,0.012316);(304.1,0.013432);(305.1,0.55702);(306.0,0.188863);(307.05,0.10325);(308.0,0.015535);(309.0,0.011973);(310.0,0.008669);(311.05,0.110245);(312.1,0.585171);(313.1,0.361333);(314.05,0.150112);(314.9,0.069778);(315.9,0.023517);(316.9,0.010128);(318.15,0.062225);(319.1,0.022616);(320.1,0.037378);(321.1,0.004721);(322.1,0.009098);(323.1,0.005579);(324.0,0.002918);(325.0,0.074884);(326.0,0.021671);(327.05,0.094839);(328.1,0.053127);(329.05,0.495138);(330.15,0.194571);(331.1,2.035568);(332.05,0.591436);(333.05,0.297563);(334.1,0.069177);(335.1,0.018968);(336.1,0.000086);(338.1,0.002446);(339.1,0.003476);(340.1,0.00545);(341.05,0.172642);(342.05,0.433986);(343.05,0.457202);(344.05,0.242334);(345.1,0.13874);(346.1,0.270785);(347.05,0.100718);(348.0,0.039051);(349.0,0.005665);(350.0,0.003476);(351.0,0.005793);(352.0,0.002146);(353.0,0.008154);(354.1,0.011758);(355.05,0.613709);(356.05,1.698609);(357.05,5.66967);(358.0,1.716934);(359.05,0.975085);(360.0,0.253319);(361.05,0.074155);(362.0,0.011286);(363.0,0.004034);(364.0,0.001459);(365.0,0.001631);(366.0,0.000343);(367.0,0.006008);(368.0,0.001759);(369.0,0.004892);(370.1,0.00957);(371.15,0.246325);(372.1,6.736376);(373.05,2.038314);(374.05,1.140774);(375.0,0.26761);(376.0,0.068834);(377.0,0.011715);(378.0,0.002661);(379.0,0.000472);(380.0,0.005193);(381.0,0.002704);(382.0,0.001759);(383.0,0.002146);(384.0,0.003047);(387.0,0.001888);(388.0,0.001459);(390.0,0.007124);(392.0,0.00103);(393.0,0.001759);(394.0,0.000215);(395.0,0.003261);(399.0,0.000558);(400.0,0.002918);(401.0,0.001416);(402.0,0.002704);(403.0,0.005107);(404.0,0.004849);(405.0,0.006222);(406.0,0.000215);(407.0,0.001545);(408.0,0.003347);(409.0,0.002317);(411.0,0.00236);(413.0,0.000944);(414.0,0.003133);(415.0,0.003004);(416.1,0.00236);(417.1,0.178693);(418.05,0.071666);(419.1,0.047892);(420.1,0.018625);(421.1,0.008068);(422.1,0.00545);(423.1,0.002489);(425.1,0.002232);(426.1,0.003133);(427.1,0.003819);(428.1,0.001759);(429.1,0.00678);(430.1,0.002017);(431.1,0.0106);(432.1,0.005407);(433.1,0.007724);(434.1,0.002789);(435.1,0.000901);(436.1,0.002146);(438.1,0.005321);(440.1,0.006137);(441.1,0.003819);(442.1,0.003519);(443.1,0.000558);(444.1,0.001116);(445.1,0.012531);(446.15,0.044587);(447.1,1.365642);(448.05,0.54775);(449.05,0.322453);(450.05,0.076815);(451.1,0.023173);(452.1,0.002789);(453.1,0.003261);(454.1,0.002103);(455.1,0.001974);(456.1,0.003004);(457.1,0.001116);(458.1,0.001974);(459.1,0.00103);(460.1,0.002103);(461.15,0.04669);(462.1,2.437798);(463.1,1.077262);(464.05,0.61079);(465.05,0.18676);(466.05,0.049522);(467.1,0.00854);(468.1,0.006265);(469.1,0.003004);(471.1,0.001759);(472.1,0.00236);(473.1,0.002317);(474.1,0.002789);(475.1,0.000901);(476.1,0.002103);(477.1,0.003476);(478.1,0.000815);(479.1,0.006952);(480.1,0.000429);(481.1,0.001674);(482.1,0.003047);(483.1,0.003047);(484.1,0.006909);(485.1,0.002661);(487.1,0.003862);(488.1,0.003261);(489.1,0.004506);(491.1,0.004034);(492.1,0.001244);(493.1,0.000429);(494.1,0.002103);(495.1,0.000472);(496.1,0.000815);(498.1,0.003691);(499.1,0.00678)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(82.0,0.2002);(83.0,1.601602);(84.0,0.600601);(85.0,1.601602);(86.0,0.600601);(87.0,1.601602);(88.0,0.700701);(89.0,1.301301);(90.0,0.4004);(91.0,3.603604);(92.0,1.301301);(93.0,5.005005);(94.0,1.001001);(95.0,2.102102);(96.0,1.201201);(97.0,1.201201);(98.0,0.500501);(99.0,1.601602);(100.0,0.3003);(101.0,7.607608);(102.0,1.201201);(103.0,7.907908);(104.0,1.001001);(105.0,4.504505);(106.0,0.700701);(107.0,0.800801);(108.0,0.4004);(109.0,1.801802);(110.0,0.3003);(111.0,2.602603);(112.0,0.500501);(113.0,1.001001);(114.0,0.2002);(115.0,2.302302);(116.0,4.504505);(117.0,3.003003);(118.0,0.700701);(119.0,2.502503);(120.0,0.500501);(121.0,2.002002);(122.0,0.4004);(123.0,1.601602);(124.0,0.4004);(125.0,1.501502);(126.0,0.600601);(127.0,0.500501);(128.0,0.1001);(129.0,1.901902);(130.0,0.3003);(131.0,7.507508);(132.0,1.201201);(133.0,18.318318);(134.0,2.502503);(135.0,2.702703);(136.0,0.500501);(137.0,0.900901);(138.0,0.3003);(139.0,1.201201);(140.0,0.500501);(141.0,3.603604);(142.0,0.700701);(143.0,1.001001);(144.0,0.1001);(145.0,0.4004);(146.0,0.1001);(147.0,71.771772);(148.0,11.811812);(149.0,8.508509);(150.0,1.101101);(151.0,3.703704);(152.0,0.700701);(153.0,1.201201);(154.0,0.500501);(155.0,0.700701);(156.0,0.4004);(157.0,0.700701);(158.0,0.1001);(159.0,0.4004);(160.0,0.1001);(161.0,0.500501);(162.0,0.1001);(163.0,0.700701);(164.0,0.4004);(165.0,1.401401);(166.0,1.101101);(167.0,4.504505);(168.0,0.900901);(169.0,1.401401);(170.0,0.2002);(171.0,0.2002);(173.0,0.1001);(175.0,0.2002);(177.0,1.101101);(178.0,0.2002);(179.0,0.700701);(180.0,1.501502);(181.0,2.502503);(182.0,0.800801);(183.0,0.700701);(184.0,0.2002);(185.0,0.1001);(187.0,0.1001);(189.0,7.407407);(190.0,1.901902);(191.0,3.803804);(192.0,0.700701);(193.0,2.902903);(194.0,0.600601);(195.0,1.801802);(196.0,0.4004);(197.0,0.3003);(198.0,0.1001);(199.0,0.2002);(200.0,0.1001);(201.0,0.1001);(203.0,0.2002);(204.0,100.0);(205.0,20.820821);(206.0,9.70971);(207.0,2.102102);(208.0,0.4004);(209.0,0.700701);(210.0,0.4004);(211.0,0.4004);(212.0,0.1001);(213.0,0.1001);(215.0,0.500501);(216.0,0.1001);(217.0,0.800801);(218.0,0.1001);(219.0,0.1001);(221.0,2.702703);(222.0,0.700701);(223.0,1.401401);(224.0,0.4004);(225.0,0.800801);(226.0,0.2002);(227.0,0.3003);(228.0,0.1001);(229.0,0.4004);(230.0,0.1001);(231.0,0.1001);(237.0,0.1001);(238.0,0.1001);(239.0,2.702703);(240.0,1.001001);(241.0,1.101101);(242.0,0.3003);(243.0,1.901902);(244.0,0.4004);(245.0,0.2002);(251.0,0.2002);(252.0,0.1001);(253.0,0.800801);(254.0,7.007007);(255.0,10.11011);(256.0,2.802803);(257.0,1.301301);(258.0,1.001001);(259.0,0.2002);(260.0,0.1001);(265.0,1.001001);(266.0,0.3003);(267.0,2.902903);(268.0,0.800801);(269.0,0.800801);(270.0,0.2002);(271.0,0.2002);(272.0,0.1001);(281.0,0.700701);(282.0,4.704705);(283.0,2.902903);(284.0,1.101101);(285.0,0.500501);(286.0,0.1001);(299.0,0.1001);(300.0,0.1001);(305.0,0.700701);(306.0,0.2002);(307.0,0.1001);(311.0,0.1001);(312.0,0.500501);(313.0,0.4004);(314.0,0.2002);(315.0,0.1001);(325.0,0.1001);(327.0,0.1001);(329.0,0.500501);(330.0,0.2002);(331.0,1.701702);(332.0,0.600601);(333.0,0.3003);(334.0,0.1001);(341.0,0.2002);(342.0,0.4004);(343.0,0.4004);(344.0,0.2002);(345.0,0.1001);(346.0,0.2002);(347.0,0.1001);(355.0,0.600601);(356.0,1.401401);(357.0,5.005005);(358.0,1.801802);(359.0,1.001001);(360.0,0.2002);(371.0,0.2002);(372.0,4.204204);(373.0,1.501502);(374.0,0.800801);(375.0,0.2002);(417.0,0.1001);(447.0,0.700701);(448.0,0.3003);(449.0,0.1001);(461.0,0.1001);(462.0,1.001001);(463.0,0.4004);(464.0,0.2002)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,0.700701);(86.0,0.3003);(87.0,0.700701);(88.0,0.3003);(89.0,0.600601);(90.0,0.2002);(91.0,1.901902);(92.0,0.700701);(93.0,2.902903);(94.0,0.600601);(95.0,1.101101);(96.0,0.600601);(97.0,0.600601);(98.0,0.3003);(99.0,0.800801);(100.0,0.1001);(101.0,2.702703);(102.0,0.500501);(103.0,4.204204);(104.0,0.600601);(105.0,2.302302);(106.0,0.4004);(107.0,0.4004);(108.0,0.2002);(109.0,1.001001);(110.0,0.2002);(111.0,1.201201);(112.0,0.2002);(113.0,0.500501);(114.0,0.1001);(115.0,1.001001);(116.0,2.002002);(117.0,1.701702);(118.0,0.4004);(119.0,1.401401);(120.0,0.3003);(121.0,1.301301);(122.0,0.2002);(123.0,0.900901);(124.0,0.2002);(125.0,0.900901);(126.0,0.3003);(127.0,0.3003);(128.0,0.1001);(129.0,1.101101);(130.0,0.2002);(131.0,4.304304);(132.0,0.700701);(133.0,11.111111);(134.0,1.601602);(135.0,1.701702);(136.0,0.3003);(137.0,0.600601);(138.0,0.2002);(139.0,0.700701);(140.0,0.3003);(141.0,2.202202);(142.0,0.4004);(143.0,0.700701);(144.0,0.1001);(145.0,0.3003);(146.0,0.1001);(147.0,41.441441);(148.0,6.706707);(149.0,5.205205);(150.0,0.700701);(151.0,2.302302);(152.0,0.500501);(153.0,0.700701);(154.0,0.3003);(155.0,0.4004);(156.0,0.3003);(157.0,0.4004);(158.0,0.1001);(159.0,0.3003);(161.0,0.3003);(162.0,0.1001);(163.0,0.4004);(164.0,0.2002);(165.0,0.900901);(166.0,0.700701);(167.0,2.902903);(168.0,0.600601);(169.0,0.900901);(170.0,0.2002);(171.0,0.2002);(173.0,0.1001);(175.0,0.2002);(177.0,0.800801);(178.0,0.1001);(179.0,0.600601);(180.0,1.101101);(181.0,1.901902);(182.0,0.700701);(183.0,0.500501);(184.0,0.1001);(185.0,0.1001);(187.0,0.1001);(189.0,5.305305);(190.0,1.401401);(191.0,3.403403);(192.0,0.700701);(193.0,2.802803);(194.0,0.600601);(195.0,1.801802);(196.0,0.4004);(197.0,0.4004);(198.0,0.1001);(199.0,0.2002);(200.0,0.1001);(201.0,0.1001);(203.0,0.2002);(204.0,100.0);(205.0,19.71972);(206.0,8.808809);(207.0,1.901902);(208.0,0.4004);(209.0,0.600601);(210.0,0.4004);(211.0,0.3003);(212.0,0.1001);(213.0,0.1001);(215.0,0.4004);(216.0,0.1001);(217.0,0.600601);(218.0,0.1001);(221.0,1.901902);(222.0,0.500501);(223.0,0.900901);(224.0,0.2002);(225.0,0.500501);(226.0,0.1001);(227.0,0.2002);(228.0,0.1001);(229.0,0.3003);(230.0,0.1001);(237.0,0.1001);(239.0,1.601602);(240.0,0.600601);(241.0,0.600601);(242.0,0.2002);(243.0,1.101101);(244.0,0.2002);(245.0,0.1001);(251.0,0.1001);(253.0,0.500501);(254.0,4.004004);(255.0,5.505506);(256.0,1.601602);(257.0,0.800801);(258.0,0.600601);(259.0,0.1001);(265.0,0.600601);(266.0,0.1001);(267.0,1.501502);(268.0,0.4004);(269.0,0.4004);(270.0,0.1001);(271.0,0.1001);(281.0,0.4004);(282.0,2.402402);(283.0,1.501502);(284.0,0.600601);(285.0,0.3003);(299.0,0.1001);(305.0,0.3003);(306.0,0.1001);(312.0,0.3003);(313.0,0.2002);(314.0,0.1001);(329.0,0.3003);(330.0,0.1001);(331.0,0.900901);(332.0,0.4004);(333.0,0.2002);(341.0,0.1001);(342.0,0.2002);(343.0,0.3003);(344.0,0.2002);(345.0,0.1001);(346.0,0.1001);(355.0,0.3003);(356.0,0.800801);(357.0,2.502503);(358.0,1.001001);(359.0,0.600601);(360.0,0.1001);(371.0,0.2002);(372.0,2.302302);(373.0,1.001001);(374.0,0.600601);(375.0,0.1001);(447.0,0.4004);(448.0,0.3003);(449.0,0.1001);(461.0,0.1001);(462.0,0.700701);(463.0,0.500501);(464.0,0.2002)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(60.0,0.3003);(61.0,0.800801);(62.0,0.1001);(63.0,0.1001);(65.0,1.101101);(66.0,1.001001);(67.0,0.3003);(70.0,0.2002);(71.0,0.3003);(72.0,1.101101);(73.0,100.0);(74.0,8.708709);(75.0,8.208208);(76.0,0.700701);(77.0,2.102102);(78.0,0.3003);(79.0,0.500501);(80.0,0.1001);(81.0,0.4004);(83.0,0.4004);(84.0,0.1001);(85.0,0.3003);(87.0,0.3003);(88.0,0.1001);(89.0,0.2002);(91.0,1.001001);(92.0,0.3003);(93.0,1.401401);(94.0,0.3003);(95.0,0.500501);(96.0,0.3003);(97.0,0.3003);(98.0,0.1001);(99.0,0.3003);(101.0,1.001001);(102.0,0.1001);(103.0,2.202202);(104.0,0.2002);(105.0,1.101101);(106.0,0.1001);(107.0,0.2002);(108.0,0.1001);(109.0,0.500501);(111.0,0.600601);(112.0,0.1001);(113.0,0.2002);(115.0,0.4004);(116.0,0.800801);(117.0,0.800801);(118.0,0.1001);(119.0,0.700701);(120.0,0.1001);(121.0,0.600601);(122.0,0.1001);(123.0,0.4004);(124.0,0.1001);(125.0,0.4004);(126.0,0.1001);(127.0,0.1001);(129.0,0.600601);(130.0,0.1001);(131.0,2.102102);(132.0,0.3003);(133.0,5.805806);(134.0,0.800801);(135.0,0.800801);(136.0,0.1001);(137.0,0.2002);(139.0,0.3003);(140.0,0.1001);(141.0,1.201201);(142.0,0.2002);(143.0,0.3003);(145.0,0.1001);(147.0,23.823824);(148.0,3.603604);(149.0,2.602603);(150.0,0.3003);(151.0,1.101101);(152.0,0.2002);(153.0,0.3003);(154.0,0.1001);(155.0,0.2002);(156.0,0.1001);(157.0,0.1001);(159.0,0.1001);(161.0,0.1001);(163.0,0.2002);(164.0,0.1001);(165.0,0.4004);(166.0,0.3003);(167.0,1.201201);(168.0,0.2002);(169.0,0.4004);(177.0,0.4004);(179.0,0.2002);(180.0,0.600601);(181.0,0.900901);(182.0,0.3003);(183.0,0.2002);(189.0,3.103103);(190.0,0.700701);(191.0,1.701702);(192.0,0.3003);(193.0,1.301301);(194.0,0.2002);(195.0,0.700701);(196.0,0.1001);(197.0,0.1001);(204.0,49.149149);(205.0,10.01001);(206.0,4.504505);(207.0,0.800801);(208.0,0.1001);(209.0,0.2002);(210.0,0.1001);(211.0,0.1001);(215.0,0.1001);(217.0,0.3003);(221.0,0.800801);(222.0,0.2002);(223.0,0.4004);(224.0,0.1001);(225.0,0.2002);(229.0,0.1001);(239.0,0.900901);(240.0,0.3003);(241.0,0.3003);(243.0,0.600601);(244.0,0.1001);(253.0,0.2002);(254.0,2.702703);(255.0,3.803804);(256.0,1.101101);(257.0,0.4004);(258.0,0.3003);(265.0,0.4004);(266.0,0.1001);(267.0,0.900901);(268.0,0.2002);(269.0,0.2002);(281.0,0.2002);(282.0,1.701702);(283.0,1.001001);(284.0,0.3003);(285.0,0.1001);(305.0,0.2002);(312.0,0.2002);(313.0,0.1001);(329.0,0.1001);(331.0,0.600601);(332.0,0.2002);(333.0,0.1001);(342.0,0.1001);(343.0,0.1001);(344.0,0.1001);(346.0,0.1001);(355.0,0.2002);(356.0,0.500501);(357.0,1.801802);(358.0,0.600601);(359.0,0.3003);(371.0,0.1001);(372.0,1.801802);(373.0,0.600601);(374.0,0.3003);(447.0,0.4004);(448.0,0.1001);(462.0,0.700701);(463.0,0.3003);(464.0,0.1001)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.004);(71.0,0.011);(76.0,0.01);(77.0,0.018);(78.0,0.004);(79.0,0.007);(81.0,0.007);(83.0,0.006);(85.0,0.007);(87.0,0.005);(88.0,0.004);(89.0,0.018);(91.0,0.015);(92.0,0.005);(93.0,0.021);(94.0,0.005);(95.0,0.008);(96.0,0.005);(97.0,0.005);(98.0,0.003);(99.0,0.006);(101.0,0.023);(102.0,0.006);(103.0,0.085);(104.0,0.01);(105.0,0.022);(106.0,0.004);(107.0,0.004);(109.0,0.007);(111.0,0.01);(112.0,0.002);(113.0,0.005);(115.0,0.01);(116.0,0.017);(117.0,0.021);(118.0,0.004);(119.0,0.013);(120.0,0.002);(121.0,0.011);(123.0,0.008);(125.0,0.008);(126.0,0.003);(127.0,0.003);(129.0,0.015);(131.0,0.04);(132.0,0.009);(133.0,0.108);(134.0,0.015);(135.0,0.015);(136.0,0.003);(137.0,0.005);(139.0,0.007);(140.0,0.003);(141.0,0.02);(142.0,0.009);(143.0,0.006);(145.0,0.004);(150.0,0.006);(151.0,0.02);(152.0,0.004);(153.0,0.006);(154.0,0.003);(155.0,0.004);(156.0,0.003);(157.0,0.004);(159.0,0.002);(161.0,0.003);(163.0,0.005);(164.0,0.003);(165.0,0.009);(166.0,0.006);(167.0,0.027);(168.0,0.006);(169.0,0.009);(170.0,0.002);(175.0,0.003);(177.0,0.007);(179.0,0.005);(180.0,0.012);(181.0,0.018);(182.0,0.006);(183.0,0.005);(189.0,0.059);(190.0,0.014);(191.0,0.034);(192.0,0.006);(193.0,0.026);(194.0,0.005);(195.0,0.014);(196.0,0.003);(197.0,0.003);(199.0,0.002);(203.0,0.011);(204.0,1.0);(205.0,0.202);(206.0,0.092);(207.0,0.018);(208.0,0.004);(209.0,0.005);(210.0,0.003);(211.0,0.003);(215.0,0.004);(217.0,0.036);(218.0,0.011);(221.0,0.02);(222.0,0.005);(223.0,0.009);(224.0,0.003);(225.0,0.005);(227.0,0.002);(229.0,0.003);(239.0,0.02);(240.0,0.006);(241.0,0.007);(242.0,0.002);(243.0,0.013);(244.0,0.004);(245.0,0.002);(253.0,0.007);(254.0,0.054);(255.0,0.077);(256.0,0.021);(257.0,0.011);(258.0,0.008);(265.0,0.008);(266.0,0.003);(267.0,0.021);(268.0,0.006);(269.0,0.005);(281.0,0.005);(282.0,0.037);(283.0,0.02);(284.0,0.008);(285.0,0.003);(305.0,0.005);(306.0,0.002);(312.0,0.004);(313.0,0.003);(329.0,0.004);(331.0,0.015);(332.0,0.005);(333.0,0.003);(341.0,0.002);(342.0,0.004);(343.0,0.004);(344.0,0.002);(346.0,0.003);(355.0,0.005);(356.0,0.012);(357.0,0.043);(358.0,0.016);(359.0,0.009);(360.0,0.002);(371.0,0.003);(372.0,0.04);(373.0,0.014);(374.0,0.007);(447.0,0.008);(448.0,0.004);(462.0,0.014);(463.0,0.006);(464.0,0.003)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.29079943);(41.00219012,3.122561473);(42.01001472,1.757694401);(43.01783932,4.24523245);(59.01275342,5.977048047);(70.00492882,1.421381129);(72.02057802,1.380592156);(73.02840262,4.327594533);(74.03622722,2.005428955);(84.02057802,1.702071794);(85.02840262,2.668081662);(99.00766752,1.787889124);(100.0154921,2.76038833);(102.0311413,1.157664296);(104.0467905,1.253049256);(112.0154921,1.391791613);(113.0233167,9.568394732);(114.0311413,3.017548131);(115.0389659,2.034801379);(127.0389659,3.735934011);(128.0467905,3.205020287);(129.0182308,1.660761419);(129.0546151,3.469869843);(130.0260554,1.767477794);(130.0624397,1.712861996);(131.03388,1.690989065);(143.03388,3.723011849);(144.0417046,3.771565728);(145.0495292,1.836342947);(156.0417046,10.84333152);(157.0495292,9.712820644)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.6626607904);(72.03897522,0.6491925737);(73.04679982,5.655730506);(74.05462442,1.154678785);(75.02606472,11.42393971);(76.02688973,0.8504800757);(89.04171392,1.498118659);(115.0573631,2.563478491);(156.0601018,0.8746082374);(157.0679264,0.7399583042);(203.091801,0.7154169045);(257.1023643,1.190846436);(258.1101889,1.015338148);(344.1653619,0.951053646);(345.1731865,4.110085836);(346.1748239,1.339423767);(347.1724045,0.638184145);(359.1524514,0.9365205864);(360.160276,0.7529247555);(372.160276,1.381577556);(373.1681006,6.888777298);(374.1697979,2.324658369);(375.1675184,1.109699005);(389.1630147,1.991158907);(390.1647148,0.6726747632);(390.1708393,1.753552287);(391.1786639,1.215679339);(446.1790647,0.7529257043);(447.1868893,7.96687506);(448.1884272,3.28038495);(449.1863358,1.777929099)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(29.00219012,1.912608258);(41.00219012,2.938299487);(42.01001472,1.170453142);(43.01783932,5.868645749);(44.02566392,1.005140041);(59.01275342,1.721818141);(69.03348852,1.205399478);(70.00492882,1.203968159);(71.01275342,1.041240566);(72.02057802,1.3679591);(73.02840262,0.9985589697);(84.02057802,1.217846718);(85.02840262,2.208294179);(89.02331672,1.286775372);(100.0154921,1.454106618);(101.0233167,1.436384148);(102.0311413,0.9998805223);(112.0154921,0.9947368966);(113.0233167,1.620314752);(114.0311413,1.971375879);(115.0389659,1.422191012);(127.0389659,2.326285609);(128.0467905,2.290681955);(129.0182308,1.71090337);(129.0546151,2.479974391);(130.0260554,1.290327336);(130.0624397,1.224211304);(143.03388,3.596056069);(144.0417046,3.036243065);(156.0417046,8.724231838);(157.0495292,4.727299107)
LC-MS/MS	Quattro_QQQ	Positive	low	View Spectrum	(85.0,5.023);(87.0,5.507);(88.0,3.513);(111.0,7.728);(115.0,8.327);(129.0,100.0);(130.0,10.945);(132.0,6.39);(142.0,10.415);(143.0,10.346);(157.0,62.045);(175.0,56.588);(176.0,7.285)
LC-MS/MS	Quattro_QQQ	Positive	med	View Spectrum	(68.0,10.579);(70.0,5.306);(73.0,9.115);(74.0,12.695);(82.0,9.701);(83.0,10.449);(84.0,6.38);(85.0,5.436);(88.0,62.758);(97.0,13.639);(98.0,11.784);(100.0,5.436);(102.0,6.12);(111.0,9.277);(128.0,5.762);(129.0,100.0);(175.0,10.189)
LC-MS/MS	Quattro_QQQ	Positive	high	View Spectrum	(61.0,14.555);(70.0,4.732);(73.0,6.431);(85.0,8.179);(88.0,100.0);(116.0,4.671);(125.0,4.854);(129.0,8.243)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(35.3,0.006006006);(44.8,0.001001001);(46.1,0.001001001);(49.9,0.001001001);(59.2,0.2852852853);(60.5,0.001001001);(63.0,0.001001001);(67.8,0.001001001);(68.9,0.001001001);(71.4,0.001001001);(72.9,0.007007007);(75.2,0.001001001);(77.0,0.03003003);(79.1,0.001001001);(81.2,0.001001001);(83.1,0.003003003);(85.3,0.006006006);(87.4,0.001001001);(91.1,0.021021021);(93.3,0.0590590591);(95.0,0.001001001);(97.1,0.004004004);(99.2,0.011011011);(101.0,0.003003003);(105.1,0.023023023);(108.9,0.001001001);(111.2,0.0670670671);(113.0,0.037037037);(114.4,0.001001001);(115.4,0.001001001);(119.0,1.0);(120.5,0.001001001);(122.8,0.005005005);(125.0,0.003003003);(126.7,0.009009009);(129.1,0.022022022);(135.4,0.001001001);(137.1,0.2472472472);(140.4,0.003003003);(141.0,0.2432432432);(143.0,0.016016016);(148.7,0.001001001);(155.3,0.0600600601);(172.9,0.2012012012);(173.3,0.5515515516);(194.9,0.001001001)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(35.0,0.013013013);(43.4,0.006006006);(45.0,0.01001001);(46.9,0.001001001);(55.4,0.007007007);(57.3,0.004004004);(57.9,0.003003003);(59.1,1.0);(65.3,0.001001001);(66.7,0.001001001);(69.3,0.01001001);(71.0,0.014014014);(73.1,0.1231231231);(75.2,0.004004004);(77.1,0.002002002);(79.1,0.008008008);(81.3,0.019019019);(83.2,0.0800800801);(85.4,0.038038038);(87.1,0.001001001);(93.1,0.3303303303);(96.3,0.003003003);(96.8,0.007007007);(98.4,0.001001001);(99.1,0.0840840841);(101.1,0.01001001);(108.9,0.002002002);(111.1,0.1541541542);(113.0,0.028028028);(114.7,0.001001001);(119.0,0.009009009);(124.9,0.001001001);(127.5,0.002002002);(128.8,0.03003003);(137.2,0.2822822823);(140.1,0.001001001);(140.8,0.007007007);(143.0,0.018018018);(155.2,0.032032032);(173.2,0.036036036);(195.2,0.004004004)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(35.1,0.006006006);(36.8,0.001001001);(40.8,0.002002002);(43.1,0.01001001);(45.4,0.012012012);(53.1,0.002002002);(55.0,0.012012012);(57.5,0.004004004);(58.4,0.008008008);(59.2,1.0);(65.0,0.004004004);(66.7,0.001001001);(69.1,0.011011011);(71.0,0.018018018);(73.1,0.038038038);(75.2,0.004004004);(76.7,0.001001001);(78.8,0.003003003);(79.3,0.005005005);(81.1,0.016016016);(82.2,0.001001001);(83.3,0.028028028);(85.0,0.005005005);(87.4,0.001001001);(93.2,0.2492492492);(95.0,0.001001001);(96.0,0.001001001);(96.9,0.003003003);(98.1,0.001001001);(99.1,0.008008008);(101.3,0.002002002);(109.0,0.002002002);(111.4,0.018018018);(113.2,0.007007007);(119.2,0.001001001);(127.5,0.001001001);(128.9,0.002002002);(137.1,0.019019019)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(35.1,0.011011011);(39.4,0.006006006);(41.4,0.008008008);(43.2,0.029029029);(45.4,0.017017017);(47.1,0.001001001);(51.4,0.003003003);(52.9,0.001001001);(53.1,0.001001001);(55.2,0.019019019);(57.0,0.007007007);(59.1,1.0);(65.2,0.033033033);(67.4,0.003003003);(69.4,0.018018018);(71.1,0.031031031);(73.0,0.02002002);(75.0,0.008008008);(78.0,0.002002002);(79.2,0.026026026);(79.9,0.008008008);(81.2,0.018018018);(81.7,0.003003003);(83.1,0.007007007);(91.1,0.002002002);(93.1,0.4294294294);(95.8,0.004004004);(96.8,0.003003003);(98.1,0.001001001);(98.8,0.001001001);(109.1,0.003003003);(111.2,0.007007007);(113.0,0.005005005);(137.1,0.001001001)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(35.3,0.027027027);(39.0,0.016016016);(41.0,0.021021021);(43.1,0.0580580581);(45.1,0.036036036);(46.6,0.003003003);(49.0,0.003003003);(51.2,0.009009009);(52.8,0.006006006);(54.2,0.003003003);(55.2,0.023023023);(57.0,0.006006006);(59.2,1.0);(65.2,0.0830830831);(67.3,0.017017017);(69.0,0.01001001);(71.0,0.028028028);(75.0,0.016016016);(79.1,0.0510510511);(80.3,0.028028028);(81.3,0.016016016);(82.2,0.024024024);(90.7,0.003003003);(93.3,0.4594594595);(96.3,0.009009009);(97.2,0.009009009);(111.0,0.009009009);(139.6,0.003003003)
LC-MS/MS	LC-ESI-QTOF (UPLC Q-Tof Premier, Waters)	Negative	Not Available	View Spectrum	(73.0301,0.2872872873);(83.05,0.1521521522);(93.0348,1.0);(99.045,0.1261261261);(111.0439,0.3263263263);(137.0236,0.2562562563);(155.0348,0.1611611612);(173.045,0.3643643644)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(35.3,0.564454);(44.8,0.134058);(46.1,0.035278);(49.9,0.042334);(59.2,28.497848);(60.5,0.077612);(63.0,0.04939);(67.8,0.035278);(68.9,0.070557);(71.4,0.091724);(72.9,0.698511);(75.2,0.063501);(77.0,2.998659);(79.1,0.134058);(81.2,0.077612);(83.1,0.289282);(85.3,0.585621);(87.4,0.134058);(91.1,2.151979);(93.3,5.954985);(95.0,0.098779);(97.1,0.37395);(99.2,1.150074);(101.0,0.317505);(105.1,2.342482);(108.9,0.084668);(111.2,6.724053);(113.0,3.725393);(114.4,0.098779);(115.4,0.134058);(119.0,100.0);(120.5,0.014111);(122.8,0.458618);(125.0,0.275171);(126.7,0.874903);(129.1,2.173146);(135.4,0.04939);(137.1,24.723065);(140.4,0.303394);(141.0,24.327948);(143.0,1.622804);(148.7,0.134058);(155.3,5.997319);(172.9,20.13688);(173.3,55.175333);(194.9,0.035278)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(35.0,1.283448);(43.4,0.581184);(45.0,1.041288);(46.9,0.133188);(55.4,0.72648);(57.3,0.447996);(57.9,0.339024);(59.1,100.0);(65.3,0.108972);(66.7,0.036324);(69.3,0.992856);(71.0,1.416636);(73.1,12.277515);(75.2,0.375348);(77.1,0.217944);(79.1,0.84756);(81.3,1.852525);(83.2,8.039714);(85.4,3.826129);(87.1,0.096864);(93.1,33.079065);(96.3,0.314808);(96.8,0.738588);(98.4,0.108972);(99.1,8.451386);(101.1,0.956532);(108.9,0.193728);(111.1,15.40138);(113.0,2.796949);(114.7,0.133188);(119.0,0.883884);(124.9,0.084756);(127.5,0.230052);(128.8,2.966461);(137.2,28.272188);(140.1,0.048432);(140.8,0.702264);(143.0,1.804093);(155.2,3.196513);(173.2,3.608185);(195.2,0.447996)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(35.1,0.623217);(36.8,0.073941);(40.8,0.158445);(43.1,1.045738);(45.4,1.214746);(53.1,0.158445);(55.0,1.151368);(57.5,0.380268);(58.4,0.813352);(59.2,100.0);(65.0,0.443646);(66.7,0.084504);(69.1,1.119679);(71.0,1.764022);(73.1,3.781557);(75.2,0.369705);(76.7,0.063378);(78.8,0.274638);(79.3,0.454209);(81.1,1.563325);(82.2,0.10563);(83.3,2.820323);(85.0,0.496461);(87.4,0.084504);(93.2,24.907574);(95.0,0.095067);(96.0,0.084504);(96.9,0.348579);(98.1,0.052815);(99.1,0.760537);(101.3,0.190134);(109.0,0.179571);(111.4,1.8274);(113.2,0.686596);(119.2,0.126756);(127.5,0.031689);(128.9,0.169008);(137.1,1.943594)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(35.1,1.094155);(39.4,0.575871);(41.4,0.835013);(43.2,2.879355);(45.4,1.727613);(47.1,0.143968);(51.4,0.259142);(52.9,0.143968);(53.1,0.086381);(55.2,1.871581);(57.0,0.662252);(59.1,100.0);(65.2,3.253671);(67.4,0.316729);(69.4,1.813994);(71.1,3.138497);(73.0,1.957961);(75.0,0.835013);(78.0,0.201555);(79.2,2.562626);(79.9,0.806219);(81.2,1.7852);(81.7,0.345523);(83.1,0.748632);(91.1,0.172761);(93.1,42.90239);(95.8,0.40311);(96.8,0.287936);(98.1,0.115174);(98.8,0.086381);(109.1,0.259142);(111.2,0.748632);(113.0,0.460697);(137.1,0.143968)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(35.3,2.690972);(39.0,1.649306);(41.0,2.083333);(43.1,5.815972);(45.1,3.645833);(46.6,0.347222);(49.0,0.260417);(51.2,0.868056);(52.8,0.607639);(54.2,0.260417);(55.2,2.256944);(57.0,0.607639);(59.2,100.0);(65.2,8.333333);(67.3,1.736111);(69.0,1.041667);(71.0,2.777778);(75.0,1.649306);(79.1,5.121528);(80.3,2.777778);(81.3,1.649306);(82.2,2.430556);(90.7,0.260417);(93.3,45.920139);(96.3,0.868056);(97.2,0.868056);(111.0,0.868056);(139.6,0.260417)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(73.0301,28.726143);(83.05,15.21083);(93.0348,100.0);(99.045,12.609854);(111.0439,32.614292);(137.0236,25.623613);(155.0348,16.089658);(173.045,36.435863)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(67.0538,95.65);(139.0394,100.0);(148.9855,86.96)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(70.0626,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(71.0135,1.82);(73.0295,43.49);(83.0506,2.6);(85.0297,7.37);(93.0349,51.6);(99.0097,4.77);(111.0458,9.83);(129.0193,1.43);(143.0355,1.97);(155.0358,11.89);(156.0387,1.62);(173.0458,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(77.039,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(55.01746,1.86);(57.03312,1.92);(58.00457,1.16);(59.0124,2.13);(69.03308,2.22);(71.01235,4.0);(73.02798,69.02);(81.03304,5.05);(83.04872,22.03);(85.02798,10.85);(93.03313,100.0);(94.03645,3.5);(99.04369,21.01);(101.02303,1.87);(109.02792,1.3);(111.04376,57.08);(112.04694,2.19);(129.01805,8.19);(137.02319,41.43);(138.02628,1.64);(143.03377,8.81);(154.94626,48.57);(155.9456,3.3);(172.14136,1.16);(173.0446,26.05)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(55.01747,2.1);(57.03308,1.75);(58.00455,1.09);(59.01245,2.29);(65.03833,1.12);(69.033,2.01);(71.01237,4.81);(73.02784,66.57);(81.03309,5.68);(83.04857,22.44);(85.0278,11.53);(93.03343,100.0);(99.04393,18.97);(101.02302,1.79);(109.02814,1.75);(111.04417,51.64);(113.02332,1.27);(129.01775,7.47);(137.02341,41.44);(143.03365,7.42);(155.0342,14.7);(173.04428,21.1)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(61.9887,3.0);(65.0396,71.67);(69.0343,6.75);(71.0136,16.32);(75.0238,3.75);(81.0348,4.32);(93.0349,100.0);(109.0296,2.63)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(58.0063,5.16);(59.0144,4.06);(69.0344,8.9);(71.0136,13.99);(73.0296,100.0);(81.034,5.29);(83.0504,29.46);(84.0548,1.1);(85.0289,4.77);(93.0349,85.62);(94.0384,4.9);(99.0454,6.51);(111.0456,5.54)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(55.0175,1.58);(57.03312,1.31);(57.92241,1.06);(59.01246,5.59);(69.03297,3.12);(71.01242,5.16);(73.02787,73.5);(81.03313,5.31);(83.04864,24.45);(85.02769,9.45);(93.03347,100.0);(99.00759,24.02);(101.02317,2.0);(109.02826,2.03);(111.0442,61.82);(129.0177,9.26);(137.02333,51.98);(143.03351,10.02);(155.03408,17.43);(173.04436,29.55);(177.43053,1.32);(178.06458,1.4)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(61.9887,2.9);(65.0396,71.57);(69.0343,6.71);(71.0136,16.32);(75.0238,3.7);(81.0348,4.3);(93.0349,100.0);(109.0296,2.6)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(55.01749,1.81);(57.03311,1.37);(59.01245,1.95);(65.03793,1.24);(69.03299,2.21);(71.01247,4.94);(71.71249,1.36);(73.0279,70.68);(81.03306,6.13);(83.04866,22.05);(85.02789,12.42);(93.03352,100.0);(96.73322,1.21);(99.04403,22.02);(101.02315,1.96);(109.02824,2.22);(111.04429,60.13);(129.01778,8.11);(137.02356,47.87);(143.03376,9.13);(155.03432,21.53);(173.04447,34.24)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(39.02342,5.5);(39.6832,2.7);(41.01197,6.6);(43.01877,23.4);(53.03913,5.7);(55.01872,20.7);(57.03364,8.2);(58.00621,3.1);(59.01444,3.6);(65.04137,7.4);(69.04682,2.7);(71.01381,15.5);(73.0294,23.0);(81.04322,4.7);(83.05011,16.4);(85.03124,5.4);(93.03583,100.0);(99.0473,5.6);(111.06092,7.5);(115.26332,1.1);(129.02516,2.8);(137.02383,6.9)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00295,58.8);(43.01854,82.0);(43.88703,3.4);(45.03269,16.5);(53.15726,1.8);(55.01797,22.5);(59.02416,37.7);(65.03854,97.6);(69.85205,2.0);(71.01399,37.2);(75.3285,7.6);(81.034,21.7);(81.97469,2.0);(93.03395,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(55.01749,2.05);(57.03311,1.99);(58.00446,1.05);(59.01245,1.86);(65.03793,1.26);(69.03295,1.96);(71.01236,4.48);(73.02789,68.33);(81.03314,4.83);(83.04861,20.89);(85.02789,10.88);(93.03349,100.0);(99.044,23.08);(101.0231,2.22);(109.02824,2.05);(111.04423,60.0);(129.01782,7.75);(137.02346,46.99);(143.03368,10.41);(155.03428,20.28);(173.04442,38.08)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(43.01898,34.9);(44.99691,6.2);(55.01794,10.7);(58.00633,8.4);(59.02149,3.1);(65.03821,10.1);(69.03542,6.8);(73.02908,100.0);(81.03432,5.2);(83.06016,27.0);(85.02826,15.2);(93.03407,83.6);(99.00834,33.0);(101.02292,3.5);(111.04553,47.3);(111.71375,1.3);(125.02465,4.0);(127.05318,6.0);(129.02335,2.9);(137.02469,46.1);(143.03307,8.6);(155.03641,19.3);(173.04228,26.8)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.01838972,0.1251391166);(45.03403978,0.2137254083);(61.0289544,0.0973819095);(73.0289544,0.1766903505);(75.04460446,0.0837171562);(85.0289544,0.1214024807);(87.04460446,0.1008581807);(89.06025453,0.1474367756);(97.0289544,0.1644361603);(99.00821896,0.1994740454);(99.04460446,0.2006298508);(101.023869,0.0855598722);(103.0395191,0.2770607991);(109.0289544,0.1732005359);(111.0446045,1.506377201);(113.023869,0.5071712357);(113.0602545,0.4502136365);(115.0395191,0.3477751418);(125.023869,0.1589028919);(127.0395191,2.277242655);(129.0187836,0.1542581293);(129.0551691,16.69063524);(131.0344337,0.1941742188);(131.0708192,2.18505427);(133.0500838,0.118930855);(139.0395191,2.450092715);(143.0344337,0.5273512609);(145.0500838,1.512749055);(157.0500838,20.95959918);(159.0293483,0.1632671928);(175.0606485,47.62949248)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(41.03912516,0.3215548516);(43.01838972,0.6567668372);(43.05477522,0.6203704956);(55.01838972,0.5390630904);(57.03403978,0.4739807918);(59.01330434,0.2962672586);(61.0289544,0.3223824564);(69.03403978,0.4553645664);(71.01330434,0.3117781677);(71.04968984,0.4186198511);(73.0289544,0.4982545691);(75.04460446,0.6094499808);(87.04460446,0.4187657678);(97.0289544,0.4595979817);(99.04460446,1.04824369);(103.0395191,0.5095758931);(109.0289544,0.5602543817);(111.0446045,4.286001949);(113.023869,0.3717538536);(113.0602545,1.655394251);(115.0395191,0.5520164223);(125.023869,0.5519238113);(127.0395191,3.612260616);(129.0551691,29.33553938);(131.0708192,4.49394855);(139.0395191,7.445183669);(143.0344337,0.4745016538);(145.0500838,1.576305625);(157.0500838,20.65363875);(159.0293483,0.3663909565);(175.0606485,16.10484988)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03912516,9.207479893);(43.01838972,2.208219122);(43.05477522,1.680338133);(45.03403978,1.709035918);(55.01838972,6.329315701);(57.03403978,2.954892648);(67.01838972,3.195768743);(69.03403978,5.555439668);(71.01330434,1.968045532);(71.04968984,3.580698761);(73.0289544,4.371564983);(75.04460446,1.275649456);(83.01330434,1.702762013);(85.0289544,4.234798487);(87.04460446,2.064304037);(89.06025453,1.704972878);(97.0289544,3.373863875);(99.00821896,2.409699062);(99.04460446,4.25010106);(101.023869,1.302340807);(101.0602545,1.372662796);(103.0395191,2.146478269);(109.0289544,1.694584246);(111.0446045,10.5383262);(113.023869,3.119975837);(113.0602545,3.744973995);(115.0395191,1.605302204);(127.0395191,3.087694592);(129.0551691,3.449837857);(139.0395191,2.449035997);(157.0500838,1.711837234)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(29.00273965,0.1381975035);(39.0234751,0.1512674745);(41.00273965,0.1417218235);(43.01838972,0.123354856);(44.99765427,0.1282107377);(53.00273965,0.2116892408);(55.01838972,0.2152457654);(59.01330434,0.1586853729);(68.99765427,0.1059238943);(71.01330434,0.259360294);(73.0289544,1.43744416);(75.04460446,0.3999655446);(85.0289544,0.3512312111);(96.99256889,0.214931572);(97.0289544,0.0993112289);(99.00821896,1.331942261);(99.04460446,0.2970978469);(101.023869,0.3521752837);(111.0446045,1.491056052);(113.023869,0.3159845581);(125.023869,0.1937378595);(127.0395191,0.5693142319);(129.0187836,0.3407813298);(129.0551691,24.07267927);(131.0344337,0.1292596048);(137.023869,0.1283858907);(141.0187836,0.1417568863);(143.0344337,0.804801706);(155.0344337,2.518118109);(157.0136983,0.1292261938);(173.0449984,63.04714224)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(39.0234751,0.4616497444);(43.01838972,0.718377587);(53.00273965,0.4438058892);(55.01838972,0.6437481288);(59.01330434,0.5391417913);(68.99765427,2.20196204);(69.03403978,0.828226986);(71.01330434,2.219188686);(73.0289544,2.949168358);(75.04460446,0.4782342152);(85.0289544,2.078003315);(87.04460446,0.4692300908);(96.99256889,1.524711389);(99.00821896,1.964919918);(99.04460446,3.03297685);(101.023869,0.8457849114);(103.0395191,0.4813411407);(111.008219,0.7524620248);(111.0446045,6.098062344);(113.023869,3.4883836);(125.023869,0.6062502181);(127.0031336,0.4573996936);(127.0395191,2.025325399);(129.0187836,0.5133044744);(129.0551691,31.67323957);(131.0344337,2.212118168);(141.0187836,0.4010337685);(143.0344337,1.909524295);(155.0344337,3.55915377);(157.0136983,1.271373209);(173.0449984,23.15189843)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(29.00273965,4.842997845);(41.00273965,2.77669212);(43.01838972,3.17719716);(44.99765427,4.123932323);(45.03403978,1.274959996);(53.00273965,2.747841665);(55.01838972,3.276700497);(56.99765427,1.202618205);(57.03403978,2.352162211);(59.01330434,4.435246018);(68.99765427,3.464530318);(69.03403978,1.945116844);(71.01330434,6.907718553);(73.0289544,4.740936371);(75.04460446,1.396138298);(80.99765427,1.67490923);(83.01330434,4.116604837);(85.0289544,6.07836611);(96.99256889,3.082755396);(99.00821896,3.051279218);(99.04460446,5.733377874);(101.023869,1.109788576);(111.008219,1.004911938);(111.0446045,3.847997281);(113.023869,2.283172921);(125.023869,2.387528637);(127.0395191,2.359274969);(129.0551691,8.721775311);(141.0187836,1.650582869);(155.0344337,2.390817721);(173.0449984,1.842068688)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(111.04515,54.54);(111.04515,54.54);(155.03498,100.0);(155.03498,100.0);(155.03498,100.0);(155.03498,100.0);(155.03498,100.0);(155.03498,100.0);(155.03498,100.0);(155.03498,100.0);(155.03498,100.0);(155.03498,100.0);(155.03498,100.0);(155.03498,100.0);(155.03498,100.0);(155.03498,100.0);(173.04555,53.99);(173.04555,53.99);(173.04555,53.99);(173.04555,53.99)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(59.01385,13.47);(69.03459,12.1);(71.01385,22.24);(71.01385,22.24);(85.0295,25.29);(85.0295,25.29);(85.0295,25.29);(97.0295,21.08);(97.0295,21.08);(97.0295,21.08);(97.0295,21.08);(99.04515,10.79);(99.04515,10.79);(111.04515,95.15);(111.04515,95.15);(113.02442,13.02);(113.02442,13.02);(113.02442,13.02);(115.04007,10.5);(127.04007,13.81);(127.04007,13.81);(127.04007,13.81);(127.04007,13.81);(127.04007,13.81);(127.04007,13.81);(129.05572,22.22);(129.05572,22.22);(129.05572,22.22);(129.05572,22.22);(137.02442,28.62);(137.02442,28.62);(137.02442,28.62);(137.02442,28.62);(137.02442,28.62);(155.03498,100.0);(155.03498,100.0);(155.03498,100.0);(155.03498,100.0);(155.03498,100.0);(155.03498,100.0);(155.03498,100.0);(155.03498,100.0);(155.03498,100.0);(155.03498,100.0);(155.03498,100.0);(155.03498,100.0);(155.03498,100.0);(155.03498,100.0);(173.04555,63.96);(173.04555,63.96);(173.04555,63.96);(173.04555,63.96)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(43.01894,19.6);(44.9982,38.1);(53.00329,13.41);(55.01894,31.84);(59.01385,17.19);(68.9982,23.29);(71.01385,21.58);(71.01385,21.58);(85.0295,16.34);(85.0295,16.34);(85.0295,16.34);(97.0295,27.6);(97.0295,27.6);(97.0295,27.6);(97.0295,27.6);(99.04515,19.36);(99.04515,19.36);(103.04007,11.04);(103.04007,11.04);(109.0295,27.08);(109.0295,27.08);(111.04515,100.0);(111.04515,100.0);(127.04007,31.24);(127.04007,31.24);(127.04007,31.24);(127.04007,31.24);(127.04007,31.24);(127.04007,31.24);(129.05572,25.67);(129.05572,25.67);(129.05572,25.67);(129.05572,25.67);(137.02442,24.1);(137.02442,24.1);(137.02442,24.1);(137.02442,24.1);(137.02442,24.1);(155.03498,13.02);(155.03498,13.02);(155.03498,13.02);(155.03498,13.02);(155.03498,13.02);(155.03498,13.02);(155.03498,13.02);(155.03498,13.02);(155.03498,13.02);(155.03498,13.02);(155.03498,13.02);(155.03498,13.02);(155.03498,13.02);(155.03498,13.02)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(139.03897,100.0);(139.03897,100.0);(139.03897,100.0);(139.03897,100.0);(139.03897,100.0);(157.04954,46.5);(157.04954,46.5);(157.04954,46.5);(157.04954,46.5);(157.04954,46.5);(157.04954,46.5);(157.04954,46.5);(157.04954,46.5);(157.04954,46.5);(157.04954,46.5);(157.04954,46.5);(157.04954,46.5);(157.04954,46.5);(157.04954,46.5);(175.0601,12.94);(175.0601,12.94);(175.0601,12.94);(175.0601,12.94)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(43.01784,20.11);(44.99711,9.9);(69.03349,28.93);(69.03349,28.93);(85.02841,14.96);(85.02841,14.96);(85.02841,14.96);(85.02841,14.96);(99.04406,10.52);(99.04406,10.52);(99.04406,10.52);(99.04406,10.52);(111.04406,30.77);(111.04406,30.77);(113.02332,10.88);(113.02332,10.88);(113.02332,10.88);(113.02332,10.88);(113.05971,13.0);(113.05971,13.0);(115.03897,12.25);(115.03897,12.25);(129.05462,45.82);(129.05462,45.82);(129.05462,45.82);(129.05462,45.82);(129.05462,45.82);(129.05462,45.82);(129.05462,45.82);(129.05462,45.82);(129.05462,45.82);(139.03897,100.0);(139.03897,100.0);(139.03897,100.0);(139.03897,100.0);(139.03897,100.0);(157.04954,68.34);(157.04954,68.34);(157.04954,68.34);(157.04954,68.34);(157.04954,68.34);(157.04954,68.34);(157.04954,68.34);(157.04954,68.34);(157.04954,68.34);(157.04954,68.34);(157.04954,68.34);(157.04954,68.34);(157.04954,68.34);(157.04954,68.34);(175.0601,46.85);(175.0601,46.85);(175.0601,46.85);(175.0601,46.85)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,82.28);(41.03858,54.71);(43.01784,24.26);(44.99711,31.2);(45.03349,83.35);(55.01784,89.42);(57.03349,26.49);(57.03349,26.49);(69.03349,100.0);(69.03349,100.0);(71.01276,26.16);(71.01276,26.16);(71.01276,26.16);(73.02841,16.23);(73.02841,16.23);(83.01276,15.37);(83.01276,15.37);(83.01276,15.37);(85.02841,24.68);(85.02841,24.68);(85.02841,24.68);(85.02841,24.68);(87.04406,25.64);(87.04406,25.64);(87.04406,25.64);(87.04406,25.64);(99.04406,22.34);(99.04406,22.34);(99.04406,22.34);(99.04406,22.34);(109.02841,45.84);(111.04406,29.68);(111.04406,29.68)

Food Sources

	Name	Group
	Kiwi	Fruit, Tropical fruits	Publications	Show

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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Showing entry for Shikimate