PhytoHub: Showing entry for Glycine

Glycine

Identification

PhytoHub ID

PHUB002356

Name

Glycine

Systematic Name

2-aminoacetic acid

Synonyms

Not Available

CAS Number

25718-94-9

Average Mass

75.067

Monoisotopic Mass

75.032028405

Chemical Formula

C₂H₅NO₂

IUPAC Name

2-aminoacetic acid

InChI Key

DHMQDGOQFOQNFH-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)

SMILES

NCC(O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 5.52e+02 g/l
LogS (ALOGPS): 0.87
LogP (ALOGPS): -3.34
Hydrogen Acceptors: 3
Hydrogen Donors: 2
Rotatable Bond Count: 1
Polar Surface Area: 63.32000000000001
Refractivity: 16.0034
Polarizability: 6.647790932368129
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): 9.240341660583645
pKa (strongest acidic): 2.3074568824727404
Number of Rings: 0
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

FooDB (Foods): 000484
PubChem: 750

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: Alpha amino acids
Alternative Parent Names: ["Amino acids", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monoalkylamines", "Monocarboxylic acids and derivatives", "Organic oxides", "Organopnictogen compounds"]
External Descriptor Annotations: ["Amino acids", "Common amino acids", "alpha-amino acid", "proteinogenic amino acid", "serine family amino acid"]
Substituent Names: ["Aliphatic acyclic compound", "Alpha-amino acid", "Amine", "Amino acid", "Carbonyl group", "Carboxylic acid", "Hydrocarbon derivative", "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	(82.0,0.001001001);(83.0,0.002002002);(84.0,0.023023023);(85.0,0.015015015);(86.0,0.4994994995);(87.0,0.0720720721);(88.0,0.027027027);(89.0,0.005005005);(93.0,0.002002002);(95.0,0.004004004);(98.0,0.002002002);(99.0,0.008008008);(100.0,0.3203203203);(101.0,0.0800800801);(102.0,0.0500500501);(103.0,0.032032032);(104.0,0.006006006);(105.0,0.009009009);(106.0,0.001001001);(112.0,0.001001001);(113.0,0.014014014);(114.0,0.011011011);(115.0,0.018018018);(116.0,0.027027027);(117.0,0.0740740741);(118.0,0.014014014);(119.0,0.018018018);(120.0,0.001001001);(121.0,0.001001001);(128.0,0.001001001);(129.0,0.004004004);(130.0,0.0550550551);(131.0,0.0620620621);(132.0,0.018018018);(133.0,0.1431431431);(134.0,0.023023023);(135.0,0.015015015);(136.0,0.002002002);(142.0,0.002002002);(143.0,0.001001001);(144.0,0.018018018);(145.0,0.005005005);(146.0,0.009009009);(147.0,0.3723723724);(148.0,0.0620620621);(149.0,0.033033033);(150.0,0.003003003);(151.0,0.001001001);(158.0,0.01001001);(159.0,0.003003003);(160.0,0.005005005);(161.0,0.001001001);(172.0,0.011011011);(173.0,0.004004004);(174.0,1.0);(175.0,0.1821821822);(176.0,0.0960960961);(177.0,0.019019019);(178.0,0.003003003);(179.0,0.001001001);(187.0,0.001001001);(188.0,0.011011011);(189.0,0.003003003);(190.0,0.003003003);(191.0,0.001001001);(192.0,0.001001001);(202.0,0.006006006);(203.0,0.001001001);(204.0,0.005005005);(205.0,0.001001001);(246.0,0.014014014);(247.0,0.003003003);(248.0,0.1781781782);(249.0,0.046046046);(250.0,0.026026026);(251.0,0.005005005);(276.0,0.018018018);(277.0,0.002002002);(278.0,0.001001001)
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum	(85.0,0.011011011);(86.0,0.4824824825);(87.0,0.0560560561);(88.0,0.023023023);(89.0,0.005005005);(90.0,0.001001001);(91.0,0.001001001);(95.0,0.003003003);(98.0,0.002002002);(99.0,0.008008008);(100.0,0.2672672673);(101.0,0.0570570571);(102.0,0.0600600601);(103.0,0.028028028);(104.0,0.005005005);(105.0,0.007007007);(113.0,0.009009009);(114.0,0.01001001);(115.0,0.015015015);(116.0,0.023023023);(117.0,0.0620620621);(118.0,0.011011011);(119.0,0.019019019);(120.0,0.002002002);(121.0,0.001001001);(128.0,0.002002002);(129.0,0.006006006);(130.0,0.0550550551);(131.0,0.0600600601);(132.0,0.019019019);(133.0,0.1701701702);(134.0,0.026026026);(135.0,0.014014014);(136.0,0.001001001);(142.0,0.001001001);(143.0,0.002002002);(144.0,0.017017017);(145.0,0.005005005);(146.0,0.008008008);(147.0,0.3883883884);(148.0,0.0630630631);(149.0,0.031031031);(150.0,0.004004004);(158.0,0.024024024);(159.0,0.008008008);(160.0,0.012012012);(161.0,0.004004004);(162.0,0.001001001);(172.0,0.015015015);(173.0,0.006006006);(174.0,1.0);(175.0,0.1901901902);(176.0,0.0850850851);(177.0,0.02002002);(178.0,0.004004004);(179.0,0.001001001);(187.0,0.001001001);(188.0,0.015015015);(189.0,0.004004004);(190.0,0.004004004);(191.0,0.002002002);(202.0,0.006006006);(203.0,0.001001001);(204.0,0.009009009);(205.0,0.002002002);(246.0,0.012012012);(247.0,0.005005005);(248.0,0.1411411411);(249.0,0.043043043);(250.0,0.021021021);(251.0,0.004004004);(252.0,0.001001001);(262.0,0.001001001);(276.0,0.043043043);(277.0,0.012012012);(278.0,0.006006006);(279.0,0.001001001)
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum	(60.0,0.017017017);(61.0,0.011011011);(66.0,0.01001001);(67.0,0.001001001);(69.0,0.001001001);(70.0,0.011011011);(71.0,0.009009009);(72.0,0.025025025);(73.0,1.0);(74.0,0.0860860861);(75.0,0.0500500501);(76.0,0.003003003);(77.0,0.01001001);(83.0,0.001001001);(84.0,0.008008008);(85.0,0.007007007);(86.0,0.3993993994);(87.0,0.041041041);(88.0,0.016016016);(89.0,0.002002002);(95.0,0.002002002);(98.0,0.001001001);(99.0,0.004004004);(100.0,0.2212212212);(101.0,0.044044044);(102.0,0.03003003);(103.0,0.014014014);(104.0,0.002002002);(105.0,0.004004004);(113.0,0.006006006);(114.0,0.006006006);(115.0,0.009009009);(116.0,0.013013013);(117.0,0.038038038);(118.0,0.007007007);(119.0,0.012012012);(120.0,0.001001001);(121.0,0.001001001);(128.0,0.001001001);(129.0,0.003003003);(130.0,0.039039039);(131.0,0.042042042);(132.0,0.012012012);(133.0,0.1161161161);(134.0,0.017017017);(135.0,0.009009009);(136.0,0.001001001);(142.0,0.001001001);(143.0,0.001001001);(144.0,0.01001001);(145.0,0.003003003);(146.0,0.005005005);(147.0,0.3193193193);(148.0,0.049049049);(149.0,0.024024024);(150.0,0.002002002);(158.0,0.012012012);(159.0,0.004004004);(160.0,0.007007007);(161.0,0.002002002);(172.0,0.007007007);(173.0,0.002002002);(174.0,0.7507507508);(175.0,0.1481481481);(176.0,0.0730730731);(177.0,0.015015015);(178.0,0.002002002);(188.0,0.007007007);(189.0,0.002002002);(190.0,0.002002002);(202.0,0.003003003);(203.0,0.001001001);(204.0,0.004004004);(205.0,0.001001001);(246.0,0.011011011);(247.0,0.004004004);(248.0,0.1461461461);(249.0,0.042042042);(250.0,0.02002002);(251.0,0.004004004);(276.0,0.049049049);(277.0,0.013013013);(278.0,0.006006006);(279.0,0.001001001)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.009);(72.0,0.035);(81.0,0.009);(86.0,0.032);(87.0,0.028);(88.0,0.008);(100.0,0.013);(101.0,0.011);(102.0,1.0);(103.0,0.134);(104.0,0.041);(105.0,0.007);(114.0,0.003);(115.0,0.007);(117.0,0.014);(118.0,0.003);(119.0,0.004);(130.0,0.007);(131.0,0.025);(132.0,0.011);(133.0,0.018);(134.0,0.003);(135.0,0.002);(174.0,0.003);(176.0,0.051);(177.0,0.008);(178.0,0.004);(204.0,0.056);(205.0,0.01);(206.0,0.005)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.014);(72.0,0.034);(85.0,0.012);(86.0,0.403);(87.0,0.044);(88.0,0.021);(89.0,0.005);(99.0,0.008);(100.0,0.224);(101.0,0.043);(102.0,0.027);(103.0,0.017);(105.0,0.006);(113.0,0.007);(114.0,0.008);(115.0,0.011);(116.0,0.02);(117.0,0.05);(118.0,0.009);(119.0,0.015);(129.0,0.006);(130.0,0.045);(131.0,0.051);(132.0,0.015);(133.0,0.154);(134.0,0.022);(135.0,0.012);(144.0,0.015);(145.0,0.005);(150.0,0.004);(158.0,0.021);(159.0,0.006);(160.0,0.015);(161.0,0.004);(172.0,0.011);(174.0,1.0);(175.0,0.198);(176.0,0.087);(177.0,0.019);(178.0,0.004);(188.0,0.012);(189.0,0.005);(190.0,0.004);(202.0,0.006);(204.0,0.006);(246.0,0.014);(247.0,0.005);(248.0,0.189);(249.0,0.05);(250.0,0.025);(251.0,0.005);(276.0,0.059);(277.0,0.016);(278.0,0.008)
GC-MS	EI-B	positive	Not Available	View Spectrum	(18.0,1.77);(27.0,3.63);(28.0,24.35);(29.0,4.37);(30.0,99.99);(31.0,1.91);(42.0,1.11);(44.0,2.33);(45.0,3.05);(75.0,5.42)
GC-MS	EI-B	positive	Not Available	View Spectrum	(86.05,1.880565);(87.0,1.250466);(88.0,0.455747);(89.0,0.167053);(90.0,0.094069);(91.0,0.092447);(92.0,0.072173);(93.0,0.148402);(93.6,0.026761);(94.55,1.265874);(95.6,0.223819);(96.6,0.029194);(97.6,0.004055);(98.6,0.085148);(99.6,0.221386);(101.15,0.878246);(102.1,100.0);(103.1,11.61182);(104.1,4.061988);(105.1,0.656049);(106.1,0.047034);(107.1,0.070552);(108.1,0.057577);(109.1,0.030816);(110.1,0.047034);(111.1,0.094069);(112.1,0.030816);(113.1,0.117586);(114.1,0.491428);(115.1,0.318699);(116.1,0.174352);(117.1,1.136935);(118.1,0.202734);(119.1,0.667402);(120.1,0.100556);(121.1,0.085959);(123.1,0.048656);(124.1,0.00892);(125.1,0.072173);(126.1,0.055144);(127.1,0.056766);(128.1,0.090014);(129.1,0.131372);(130.1,0.338972);(131.1,1.921923);(132.1,0.948797);(133.1,1.691617);(134.1,0.214899);(135.1,0.157322);(136.1,0.053522);(138.1,0.072984);(141.1,0.055144);(142.1,0.077039);(143.1,0.087581);(144.1,0.068119);(145.1,0.111909);(146.1,0.663347);(147.15,26.053003);(148.15,4.246882);(149.15,1.853804);(150.1,0.171919);(151.1,0.100556);(152.1,0.055144);(153.1,0.068119);(155.1,0.066497);(156.1,0.030816);(158.1,0.226252);(159.1,0.092447);(160.1,0.167864);(161.1,0.060009);(162.1,0.051089);(163.1,0.047034);(164.1,0.098934);(165.1,0.030816);(166.1,0.029194);(167.1,0.061631);(168.1,0.056766);(169.1,0.015408);(170.1,0.087581);(171.1,0.057577);(173.1,0.100556);(174.1,0.305724);(176.1,5.039168);(177.1,0.893654);(178.1,0.507647);(179.1,0.076228);(180.1,0.040547);(181.1,0.043791);(182.1,0.027572);(183.1,0.039736);(184.1,0.021084);(186.1,0.115153);(187.1,0.004055);(188.1,0.135427);(189.1,0.066497);(190.1,0.186516);(191.1,0.107044);(192.1,0.100556);(193.1,0.030816);(194.1,0.092447);(195.1,0.051089);(197.1,0.078661);(198.1,0.139481);(199.1,0.017841);(201.1,0.029194);(202.1,0.060009);(203.1,0.104611);(204.05,6.868644);(205.05,1.412654);(206.0,0.68281);(207.0,0.548194);(208.0,0.188949);(209.0,0.089203);(210.0,0.066497);(212.0,0.090014);(213.0,0.004055);(214.0,0.064064);(216.0,0.068119);(217.0,0.029194);(218.0,0.115964);(219.0,0.571711);(220.0,0.053522);(221.0,0.157322);(222.0,0.008109);(224.0,0.057577);(225.0,0.098934);(226.0,0.048656);(227.0,0.025139);(228.0,0.026761);(229.0,0.044602);(230.0,0.015408);(231.0,0.00892);(232.0,0.065686);(234.0,0.004055);(237.0,0.085959);(238.0,0.042169);(239.0,0.035681);(240.0,0.019463);(241.0,0.047034);(242.0,0.004055);(244.0,0.053522);(245.0,0.021895);(246.0,0.038114);(247.0,0.056766);(248.0,0.072984);(249.0,0.176784);(250.0,0.098934);(251.0,0.060009);(252.0,0.033248);(253.0,0.248147);(254.0,0.043791);(255.0,0.085148);(256.0,0.027572);(257.0,0.024328);(258.0,0.048656);(259.0,0.01703);(260.0,0.064064);(261.0,0.027572);(263.0,0.012975);(264.0,0.131372);(265.0,0.023517);(266.0,0.052711);(267.0,0.051089);(268.0,0.008109);(269.0,0.004055);(270.0,0.046223);(271.0,0.072173);(272.0,0.034059);(273.0,0.038114);(274.0,0.004055);(275.0,0.065686);(277.0,0.050278);(278.0,0.065686);(279.0,0.029194);(280.0,0.040547);(281.0,0.221386);(282.0,0.048656);(283.0,0.105422);(284.0,0.037303);(285.0,0.00892);(286.0,0.043791);(287.0,0.069741);(288.0,0.002433);(290.0,0.061631);(291.0,0.040547);(292.0,0.085959);(293.0,0.046223);(294.0,0.004055);(296.0,0.098934);(297.0,0.001622);(298.0,0.098934);(299.0,0.089203);(300.0,0.050278);(301.0,0.063253);(302.0,0.035681);(303.0,0.024328);(304.0,0.01703);(305.0,0.102178);(306.0,0.105422);(307.0,0.044602);(308.0,0.012975);(309.0,0.043791);(310.0,0.039736);(311.0,0.060009);(313.0,0.063253);(315.0,0.042169);(316.0,0.001622);(318.0,0.015408);(319.0,0.038114);(320.0,0.059198);(321.0,0.010542);(322.0,0.060009);(324.0,0.035681);(325.0,0.085959);(326.0,0.002433);(328.0,0.048656);(329.0,0.098934);(330.0,0.051089);(331.0,0.064064);(332.0,0.010542);(333.0,0.027572);(334.0,0.029194);(336.0,0.051089);(337.0,0.031627);(338.0,0.074606);(339.0,0.072173);(341.0,0.012975);(342.0,0.042169);(343.0,0.029194);(344.0,0.030816);(345.0,0.042169);(347.0,0.038114);(348.0,0.052711);(349.0,0.038114);(351.0,0.011353);(352.0,0.040547);(354.0,0.024328);(355.0,0.015408);(356.0,0.019463);(357.0,0.011353);(358.0,0.042169);(359.0,0.019463);(361.0,0.029194);(362.0,0.004866);(363.0,0.037303);(365.0,0.010542);(366.0,0.063253);(367.0,0.064064);(369.0,0.029194);(370.0,0.029194);(372.0,0.061631);(373.0,0.031627);(374.0,0.042169);(375.0,0.046223);(376.0,0.069741);(377.0,0.052711);(378.0,0.004055);(379.0,0.023517);(380.0,0.031627);(381.0,0.052711);(382.0,0.039736);(383.0,0.035681);(384.0,0.004055);(385.0,0.040547);(386.0,0.021084);(387.0,0.019463);(388.0,0.015408);(389.0,0.017841);(390.0,0.029194);(391.0,0.042169);(392.0,0.031627);(394.0,0.089203);(395.0,0.025139);(396.0,0.065686);(397.0,0.010542);(398.0,0.010542);(399.0,0.026761);(401.0,0.004866);(402.0,0.026761);(404.0,0.004866);(405.0,0.039736);(406.0,0.006488);(408.0,0.014597);(409.0,0.040547);(410.0,0.083527);(412.0,0.006488);(413.0,0.017841);(414.0,0.096502);(415.0,0.037303);(416.0,0.076228);(417.0,0.011353);(418.0,0.029194);(419.0,0.104611);(420.0,0.090014);(422.0,0.048656);(423.0,0.052711);(424.0,0.047034);(425.0,0.064064);(426.0,0.048656);(427.0,0.019463);(428.0,0.034059);(429.0,0.034059);(430.0,0.026761);(431.0,0.040547);(433.0,0.026761);(434.0,0.027572);(435.0,0.008109);(436.0,0.063253);(437.0,0.008109);(438.0,0.060009);(439.0,0.102178);(440.0,0.004055);(441.0,0.056766);(443.0,0.065686);(444.0,0.083527);(446.0,0.079472);(447.0,0.072173);(449.0,0.052711);(451.0,0.082716);(452.0,0.021084);(453.0,0.025139);(455.0,0.069741);(456.0,0.077039);(457.0,0.037303);(458.0,0.008109);(459.0,0.087581);(460.0,0.060009);(461.0,0.064064);(462.0,0.025139);(463.0,0.096502);(464.0,0.047034);(465.0,0.042169);(467.0,0.010542);(468.0,0.031627);(469.0,0.025139);(470.0,0.115153);(471.0,0.038114);(472.0,0.037303);(473.0,0.056766);(474.0,0.004055);(476.0,0.057577);(477.0,0.111098);(478.0,0.040547);(479.0,0.004055);(480.0,0.108666);(483.0,0.047034);(484.0,0.017841);(485.0,0.025139);(487.0,0.008109);(488.0,0.044602);(489.0,0.063253);(490.0,0.027572);(491.0,0.023517);(492.0,0.042169);(493.0,0.044602);(494.0,0.043791);(495.0,0.029194);(498.0,0.039736);(499.0,0.089203)
GC-MS	EI-B	positive	Not Available	View Spectrum	(86.05,23.067485);(87.05,2.263383);(88.05,0.955448);(89.0,0.087717);(90.0,0.007749);(91.0,0.012074);(92.0,0.002483);(93.0,0.006583);(94.1,0.012074);(95.05,0.160878);(96.1,0.023547);(97.1,0.01388);(98.1,0.045777);(99.15,0.195633);(100.05,13.228298);(101.05,2.158287);(102.05,1.079689);(103.05,0.437947);(104.05,0.083279);(105.05,0.143199);(106.0,0.018093);(107.0,0.011886);(108.5,0.042166);(109.5,0.010269);(110.5,0.005642);(112.0,0.043595);(113.05,0.266048);(114.05,0.22486);(115.05,0.329767);(116.05,0.537212);(117.05,1.537233);(118.05,0.252319);(119.05,0.44547);(120.1,0.064434);(121.1,0.026631);(122.6,0.065224);(123.6,0.009893);(124.6,0.005266);(125.6,0.006244);(126.6,0.010269);(128.05,0.06985);(129.1,0.226365);(130.1,2.320745);(131.05,2.105364);(132.05,0.583741);(133.1,5.07812);(134.1,0.750938);(135.1,0.36836);(136.1,0.04115);(137.1,0.011284);(138.1,0.005793);(139.1,0.002144);(140.1,0.005191);(141.1,0.00835);(142.1,0.047507);(143.1,0.041602);(144.1,0.475599);(145.1,0.126648);(146.15,0.296591);(147.1,24.181516);(148.1,3.716547);(149.1,1.873884);(150.1,0.193715);(151.1,0.035433);(152.1,0.004965);(154.1,0.001843);(155.1,0.001279);(156.1,0.020387);(157.15,0.061989);(158.1,0.615901);(159.1,0.169567);(160.1,0.520548);(161.1,0.155235);(162.05,0.05014);(163.0,0.0164);(164.0,0.002934);(166.0,0.000828);(167.0,0.003047);(169.0,0.003686);(170.0,0.0082);(171.15,0.035696);(172.1,0.856672);(173.15,0.698653);(174.1,100.0);(175.1,16.958086);(176.1,7.596266);(177.1,1.647293);(178.1,0.282297);(179.05,0.076207);(180.1,0.009253);(181.1,0.00173);(183.1,0.000828);(184.1,0.002069);(185.1,0.005454);(186.0,0.013917);(187.0,0.065562);(188.05,0.354104);(189.05,0.138948);(190.05,0.128529);(191.05,0.074627);(192.0,0.019898);(193.0,0.004062);(194.0,0.004439);(195.0,0.004664);(196.0,0.000414);(197.0,0.002558);(198.0,0.003573);(200.0,0.010758);(201.0,0.009103);(202.05,0.10596);(203.05,0.031521);(204.05,0.332325);(205.05,0.108029);(206.05,0.060898);(207.0,0.033853);(208.0,0.006394);(209.0,0.00647);(211.0,0.000075);(212.0,0.002972);(213.0,0.002558);(214.0,0.001768);(215.0,0.00173);(216.0,0.006583);(217.0,0.003837);(218.0,0.057626);(219.0,0.032762);(220.0,0.019409);(221.0,0.030129);(222.0,0.00978);(223.0,0.004062);(224.0,0.00237);(225.0,0.000113);(227.0,0.00079);(228.0,0.001881);(229.0,0.003461);(230.0,0.014707);(231.0,0.005191);(232.0,0.030769);(233.0,0.007147);(234.0,0.016701);(235.0,0.007372);(236.0,0.003761);(237.0,0.003573);(238.0,0.000903);(239.0,0.003235);(240.0,0.002934);(241.0,0.004965);(242.0,0.002934);(243.0,0.001542);(244.0,0.002483);(245.1,0.013579);(246.1,1.801626);(247.15,0.53172);(248.1,17.370266);(249.1,4.488812);(250.1,2.343389);(251.1,0.431176);(252.05,0.099792);(253.0,0.022606);(254.0,0.006244);(255.0,0.004476);(256.0,0.00173);(257.0,0.004062);(258.0,0.001881);(259.0,0.002182);(260.0,0.013391);(261.0,0.010194);(262.1,0.081022);(263.1,0.026556);(264.1,0.011096);(266.1,0.001354);(267.1,0.00504);(268.1,0.005755);(269.1,0.003047);(270.1,0.004551);(271.1,0.001956);(272.1,0.001655);(273.1,0.000978);(274.1,0.005642);(275.15,0.082677);(276.1,7.10611);(277.1,1.774882);(278.1,0.93382);(279.05,0.143236);(280.1,0.043671);(281.1,0.01136);(282.1,0.001354);(283.1,0.001354);(284.1,0.002746);(285.1,0.001279);(286.1,0.000527);(288.1,0.001542);(290.1,0.00568);(291.1,0.034831);(292.1,0.019936);(293.1,0.011773);(294.1,0.00395);(295.1,0.001768);(296.1,0.005191);(298.1,0.000188);(299.1,0.003272);(301.1,0.00237);(303.1,0.002445);(304.1,0.00316);(305.1,0.002257);(306.1,0.001354);(307.1,0.001956);(308.1,0.000978);(309.1,0.002069);(311.1,0.002934);(312.1,0.000226);(313.1,0.002445);(314.1,0.006169);(315.1,0.000602);(316.1,0.002671);(317.1,0.000978);(318.1,0.002257);(319.1,0.002069);(320.1,0.002746);(321.1,0.000226);(322.1,0.003874);(323.1,0.000978);(324.1,0.001467);(325.1,0.00237);(327.1,0.001655);(328.1,0.001016);(330.1,0.001241);(331.1,0.005492);(332.1,0.004739);(333.1,0.000602);(334.1,0.00173);(335.1,0.003385);(336.1,0.003649);(337.1,0.000113);(338.1,0.001467);(339.1,0.005379);(340.1,0.001956);(341.1,0.001956);(342.1,0.000828);(343.1,0.002257);(344.1,0.006056);(345.1,0.003536);(346.1,0.001279);(347.1,0.001241);(348.1,0.003649);(349.1,0.005755);(350.1,0.001354);(351.1,0.002483);(352.1,0.001354);(353.1,0.000677);(354.1,0.001843);(355.1,0.003987);(356.1,0.003084);(357.1,0.000715);(358.1,0.000715);(359.1,0.006244);(360.1,0.001467);(361.1,0.000527);(362.1,0.002069);(363.1,0.002558);(364.1,0.00425);(365.1,0.005341);(366.1,0.003461);(367.1,0.000376);(369.1,0.002144);(371.1,0.000602);(372.1,0.001354);(373.1,0.002182);(374.1,0.001241);(375.1,0.002746);(377.1,0.001429);(378.1,0.000903);(379.1,0.001881);(380.1,0.001881);(381.1,0.003348);(382.1,0.000903);(383.1,0.003272);(384.1,0.001542);(385.1,0.001016);(386.1,0.001354);(387.1,0.001467);(389.1,0.001166);(390.1,0.000489);(391.1,0.002332);(392.1,0.001128);(393.1,0.003649);(394.1,0.004965);(395.1,0.00395);(396.1,0.00237);(397.1,0.002069);(398.1,0.004664);(399.1,0.000527);(400.1,0.002257);(401.1,0.005755);(402.1,0.002783);(404.1,0.003235);(405.1,0.009592);(406.1,0.001166);(407.1,0.001354);(408.1,0.001354);(409.1,0.003649);(410.1,0.003686);(412.1,0.000075);(413.1,0.003761);(414.1,0.001354);(415.1,0.00079);(416.1,0.003385);(417.1,0.002144);(418.1,0.002483);(419.1,0.000903);(420.1,0.001429);(424.1,0.00173);(425.1,0.004138);(426.1,0.000903);(428.1,0.000527);(430.1,0.002445);(431.1,0.00395);(432.1,0.003536);(433.1,0.00158);(434.1,0.004476);(435.1,0.002483);(436.1,0.002633);(437.1,0.001429);(438.1,0.00489);(439.1,0.003272);(440.1,0.000978);(441.1,0.00316);(442.1,0.005492);(443.1,0.002972);(444.1,0.005379);(446.1,0.001016);(448.1,0.002069);(449.1,0.002633);(450.1,0.00316);(451.1,0.004062);(452.1,0.001655);(453.1,0.001843);(454.1,0.002332);(455.1,0.002972);(457.1,0.001768);(458.1,0.003761);(459.1,0.000376);(460.1,0.00079);(461.1,0.001843);(463.1,0.001467);(464.1,0.005078);(465.1,0.003235);(466.1,0.002069);(467.1,0.003348);(468.1,0.007561);(469.1,0.002182);(470.1,0.003649);(471.1,0.002671);(472.1,0.000414);(473.1,0.003573);(474.1,0.003761);(475.1,0.002671);(476.1,0.001166);(477.1,0.00237);(478.1,0.00079);(479.1,0.00425);(480.1,0.003573);(481.1,0.001091);(482.1,0.003536);(484.1,0.002031);(485.1,0.00158);(486.1,0.001166);(487.1,0.004363);(488.1,0.002483);(490.1,0.000978);(491.1,0.002934);(492.1,0.005266);(493.1,0.003874);(494.1,0.003686);(495.1,0.00079);(496.1,0.001166);(497.1,0.002332);(498.1,0.00173)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(82.0,0.1001);(83.0,0.2002);(84.0,2.302302);(85.0,1.501502);(86.0,49.94995);(87.0,7.207207);(88.0,2.702703);(89.0,0.500501);(93.0,0.2002);(95.0,0.4004);(98.0,0.2002);(99.0,0.800801);(100.0,32.032032);(101.0,8.008008);(102.0,5.005005);(103.0,3.203203);(104.0,0.600601);(105.0,0.900901);(106.0,0.1001);(112.0,0.1001);(113.0,1.401401);(114.0,1.101101);(115.0,1.801802);(116.0,2.702703);(117.0,7.407407);(118.0,1.401401);(119.0,1.801802);(120.0,0.1001);(121.0,0.1001);(128.0,0.1001);(129.0,0.4004);(130.0,5.505506);(131.0,6.206206);(132.0,1.801802);(133.0,14.314314);(134.0,2.302302);(135.0,1.501502);(136.0,0.2002);(142.0,0.2002);(143.0,0.1001);(144.0,1.801802);(145.0,0.500501);(146.0,0.900901);(147.0,37.237237);(148.0,6.206206);(149.0,3.303303);(150.0,0.3003);(151.0,0.1001);(158.0,1.001001);(159.0,0.3003);(160.0,0.500501);(161.0,0.1001);(172.0,1.101101);(173.0,0.4004);(174.0,100.0);(175.0,18.218218);(176.0,9.60961);(177.0,1.901902);(178.0,0.3003);(179.0,0.1001);(187.0,0.1001);(188.0,1.101101);(189.0,0.3003);(190.0,0.3003);(191.0,0.1001);(192.0,0.1001);(202.0,0.600601);(203.0,0.1001);(204.0,0.500501);(205.0,0.1001);(246.0,1.401401);(247.0,0.3003);(248.0,17.817818);(249.0,4.604605);(250.0,2.602603);(251.0,0.500501);(276.0,1.801802);(277.0,0.2002);(278.0,0.1001)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,1.101101);(86.0,48.248248);(87.0,5.605606);(88.0,2.302302);(89.0,0.500501);(90.0,0.1001);(91.0,0.1001);(95.0,0.3003);(98.0,0.2002);(99.0,0.800801);(100.0,26.726727);(101.0,5.705706);(102.0,6.006006);(103.0,2.802803);(104.0,0.500501);(105.0,0.700701);(113.0,0.900901);(114.0,1.001001);(115.0,1.501502);(116.0,2.302302);(117.0,6.206206);(118.0,1.101101);(119.0,1.901902);(120.0,0.2002);(121.0,0.1001);(128.0,0.2002);(129.0,0.600601);(130.0,5.505506);(131.0,6.006006);(132.0,1.901902);(133.0,17.017017);(134.0,2.602603);(135.0,1.401401);(136.0,0.1001);(142.0,0.1001);(143.0,0.2002);(144.0,1.701702);(145.0,0.500501);(146.0,0.800801);(147.0,38.838839);(148.0,6.306306);(149.0,3.103103);(150.0,0.4004);(158.0,2.402402);(159.0,0.800801);(160.0,1.201201);(161.0,0.4004);(162.0,0.1001);(172.0,1.501502);(173.0,0.600601);(174.0,100.0);(175.0,19.019019);(176.0,8.508509);(177.0,2.002002);(178.0,0.4004);(179.0,0.1001);(187.0,0.1001);(188.0,1.501502);(189.0,0.4004);(190.0,0.4004);(191.0,0.2002);(202.0,0.600601);(203.0,0.1001);(204.0,0.900901);(205.0,0.2002);(246.0,1.201201);(247.0,0.500501);(248.0,14.114114);(249.0,4.304304);(250.0,2.102102);(251.0,0.4004);(252.0,0.1001);(262.0,0.1001);(276.0,4.304304);(277.0,1.201201);(278.0,0.600601);(279.0,0.1001)
GC-MS	GC-EI-QQ	positive	Not Available	View Spectrum	(51.0,0.1001);(52.0,0.2002);(53.0,0.1001);(55.0,0.3003);(56.0,0.800801);(57.0,1.601602);(58.0,1.901902);(59.0,5.205205);(60.0,0.700701);(61.0,0.600601);(66.0,1.401401);(67.0,0.3003);(69.0,0.1001);(70.0,0.2002);(71.0,0.3003);(73.0,62.262262);(74.0,5.605606);(75.0,8.408408);(76.0,0.600601);(77.0,0.600601);(78.0,0.1001);(79.0,0.600601);(81.0,1.801802);(83.0,0.2002);(84.0,0.2002);(85.0,1.201201);(86.0,3.103103);(87.0,2.402402);(88.0,6.806807);(89.0,0.800801);(90.0,0.3003);(91.0,0.2002);(94.0,1.301301);(97.0,0.2002);(98.0,0.1001);(99.0,1.201201);(100.0,1.101101);(101.0,0.600601);(102.0,0.600601);(103.0,8.008008);(104.0,2.302302);(105.0,0.900901);(106.0,0.1001);(112.0,0.1001);(113.0,0.3003);(114.0,0.500501);(115.0,3.903904);(116.0,1.101101);(117.0,3.303303);(118.0,1.601602);(119.0,2.402402);(120.0,0.4004);(121.0,0.2002);(128.0,1.101101);(129.0,0.3003);(130.0,0.600601);(131.0,1.801802);(132.0,3.603604);(133.0,7.607608);(134.0,1.401401);(135.0,0.800801);(142.0,0.3003);(144.0,17.617618);(145.0,3.103103);(147.0,100.0);(148.0,16.016016);(149.0,7.807808);(150.0,0.800801);(151.0,0.3003);(156.0,0.2002);(157.0,0.1001);(158.0,0.3003);(159.0,0.800801);(160.0,1.201201);(161.0,0.3003);(162.0,0.600601);(163.0,0.1001);(172.0,0.1001);(173.0,0.3003);(174.0,1.201201);(175.0,0.800801);(176.0,0.2002);(189.0,11.711712);(190.0,2.502503);(191.0,1.001001);(192.0,0.2002);(200.0,0.2002);(202.0,0.3003);(204.0,0.2002);(207.0,0.2002);(216.0,0.700701);(218.0,64.264264);(219.0,12.612613);(220.0,5.605606);(221.0,0.700701);(222.0,0.2002);(231.0,0.600601);(232.0,0.1001);(244.0,0.1001);(246.0,52.152152);(247.0,11.211211);(248.0,4.604605);(249.0,0.700701);(250.0,0.2002);(260.0,1.201201);(261.0,0.3003);(262.0,0.1001);(288.0,1.901902);(289.0,0.500501);(290.0,0.2002)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(60.0,1.701702);(61.0,1.101101);(66.0,1.001001);(67.0,0.1001);(69.0,0.1001);(70.0,1.101101);(71.0,0.900901);(72.0,2.502503);(73.0,100.0);(74.0,8.608609);(75.0,5.005005);(76.0,0.3003);(77.0,1.001001);(83.0,0.1001);(84.0,0.800801);(85.0,0.700701);(86.0,39.93994);(87.0,4.104104);(88.0,1.601602);(89.0,0.2002);(95.0,0.2002);(98.0,0.1001);(99.0,0.4004);(100.0,22.122122);(101.0,4.404404);(102.0,3.003003);(103.0,1.401401);(104.0,0.2002);(105.0,0.4004);(113.0,0.600601);(114.0,0.600601);(115.0,0.900901);(116.0,1.301301);(117.0,3.803804);(118.0,0.700701);(119.0,1.201201);(120.0,0.1001);(121.0,0.1001);(128.0,0.1001);(129.0,0.3003);(130.0,3.903904);(131.0,4.204204);(132.0,1.201201);(133.0,11.611612);(134.0,1.701702);(135.0,0.900901);(136.0,0.1001);(142.0,0.1001);(143.0,0.1001);(144.0,1.001001);(145.0,0.3003);(146.0,0.500501);(147.0,31.931932);(148.0,4.904905);(149.0,2.402402);(150.0,0.2002);(158.0,1.201201);(159.0,0.4004);(160.0,0.700701);(161.0,0.2002);(172.0,0.700701);(173.0,0.2002);(174.0,75.075075);(175.0,14.814815);(176.0,7.307307);(177.0,1.501502);(178.0,0.2002);(188.0,0.700701);(189.0,0.2002);(190.0,0.2002);(202.0,0.3003);(203.0,0.1001);(204.0,0.4004);(205.0,0.1001);(246.0,1.101101);(247.0,0.4004);(248.0,14.614615);(249.0,4.204204);(250.0,2.002002);(251.0,0.4004);(276.0,4.904905);(277.0,1.301301);(278.0,0.600601);(279.0,0.1001)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.014);(72.0,0.034);(85.0,0.012);(86.0,0.403);(87.0,0.044);(88.0,0.021);(89.0,0.005);(99.0,0.008);(100.0,0.224);(101.0,0.043);(102.0,0.027);(103.0,0.017);(105.0,0.006);(113.0,0.007);(114.0,0.008);(115.0,0.011);(116.0,0.02);(117.0,0.05);(118.0,0.009);(119.0,0.015);(129.0,0.006);(130.0,0.045);(131.0,0.051);(132.0,0.015);(133.0,0.154);(134.0,0.022);(135.0,0.012);(144.0,0.015);(145.0,0.005);(150.0,0.004);(158.0,0.021);(159.0,0.006);(160.0,0.015);(161.0,0.004);(172.0,0.011);(174.0,1.0);(175.0,0.198);(176.0,0.087);(177.0,0.019);(178.0,0.004);(188.0,0.012);(189.0,0.005);(190.0,0.004);(202.0,0.006);(204.0,0.006);(246.0,0.014);(247.0,0.005);(248.0,0.189);(249.0,0.05);(250.0,0.025);(251.0,0.005);(276.0,0.059);(277.0,0.016);(278.0,0.008)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.009);(72.0,0.035);(81.0,0.009);(86.0,0.032);(87.0,0.028);(88.0,0.008);(100.0,0.013);(101.0,0.011);(102.0,1.0);(103.0,0.134);(104.0,0.041);(105.0,0.007);(114.0,0.003);(115.0,0.007);(117.0,0.014);(118.0,0.003);(119.0,0.004);(130.0,0.007);(131.0,0.025);(132.0,0.011);(133.0,0.018);(134.0,0.003);(135.0,0.002);(174.0,0.003);(176.0,0.051);(177.0,0.008);(178.0,0.004);(204.0,0.056);(205.0,0.01);(206.0,0.005)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,1.801802);(86.0,65.165165);(87.0,7.007007);(88.0,2.802803);(89.0,0.4004);(95.0,0.2002);(98.0,0.2002);(99.0,0.900901);(100.0,34.934935);(101.0,6.706707);(102.0,4.104104);(103.0,2.502503);(104.0,0.3003);(105.0,0.700701);(112.0,0.1001);(113.0,1.101101);(114.0,0.900901);(115.0,1.601602);(116.0,2.502503);(117.0,7.007007);(118.0,1.101101);(119.0,2.102102);(120.0,0.2002);(128.0,0.1001);(129.0,0.4004);(130.0,5.605606);(131.0,6.606607);(132.0,1.801802);(133.0,20.32032);(134.0,3.103103);(135.0,1.401401);(136.0,0.1001);(142.0,0.1001);(143.0,0.1001);(144.0,1.801802);(145.0,0.4004);(146.0,0.800801);(147.0,44.544545);(148.0,6.906907);(149.0,3.403403);(150.0,0.3003);(158.0,2.802803);(159.0,0.700701);(160.0,1.501502);(161.0,0.3003);(162.0,0.1001);(172.0,1.101101);(173.0,0.3003);(174.0,100.0);(175.0,18.718719);(176.0,8.308308);(177.0,1.801802);(178.0,0.3003);(188.0,1.301301);(189.0,0.3003);(190.0,0.2002);(202.0,0.500501);(203.0,0.1001);(204.0,0.500501);(205.0,0.1001);(246.0,1.001001);(247.0,0.2002);(248.0,14.314314);(249.0,3.903904);(250.0,1.801802);(251.0,0.3003);(276.0,3.203203);(277.0,0.700701);(278.0,0.3003)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,30.630631);(86.0,3.803804);(87.0,3.503504);(88.0,67.967968);(89.0,5.105105);(90.0,2.402402);(92.0,0.2002);(93.0,0.1001);(96.0,0.1001);(97.0,3.203203);(98.0,3.303303);(99.0,5.405405);(100.0,4.504505);(101.0,26.626627);(102.0,5.705706);(103.0,3.203203);(104.0,2.902903);(105.0,0.800801);(107.0,0.1001);(108.0,0.2002);(110.0,0.4004);(111.0,0.4004);(112.0,2.202202);(113.0,3.103103);(114.0,0.800801);(115.0,0.600601);(116.0,2.802803);(117.0,3.103103);(118.0,5.105105);(119.0,1.601602);(120.0,1.401401);(121.0,0.2002);(122.0,0.1001);(124.0,0.3003);(126.0,1.301301);(127.0,1.001001);(130.0,6.106106);(131.0,5.405405);(132.0,2.702703);(133.0,4.404404);(134.0,16.516517);(135.0,2.302302);(136.0,1.101101);(137.0,0.3003);(140.0,0.4004);(141.0,0.2002);(146.0,2.602603);(147.0,45.645646);(148.0,7.507508);(149.0,3.503504);(150.0,0.700701);(154.0,0.4004);(155.0,0.4004);(158.0,1.001001);(159.0,1.001001);(160.0,0.700701);(161.0,0.600601);(162.0,1.201201);(163.0,0.4004);(165.0,0.1001);(167.0,0.1001);(170.0,0.1001);(174.0,1.501502);(175.0,3.103103);(176.0,100.0);(177.0,16.216216);(178.0,7.307307);(179.0,1.701702);(180.0,0.1001);(181.0,0.600601);(182.0,0.1001);(183.0,0.1001);(184.0,1.001001);(187.0,0.1001);(188.0,0.3003);(190.0,1.401401);(191.0,0.1001);(192.0,0.4004);(201.0,0.1001);(203.0,0.700701);(204.0,0.500501);(205.0,0.2002);(206.0,0.1001);(208.0,0.3003);(215.0,0.1001);(216.0,0.4004);(217.0,0.500501);(218.0,0.1001);(219.0,0.2002);(221.0,0.1001);(222.0,0.1001);(223.0,0.1001);(224.0,0.1001);(229.0,0.1001);(230.0,0.2002);(233.0,0.1001);(235.0,0.1001);(240.0,0.1001);(244.0,0.1001);(245.0,0.1001);(246.0,0.4004);(247.0,0.2002);(249.0,0.600601);(250.0,13.413413);(251.0,3.603604);(252.0,1.701702);(253.0,0.3003);(254.0,0.800801);(255.0,0.2002);(256.0,0.4004);(259.0,0.1001);(260.0,0.2002);(262.0,0.1001);(266.0,0.1001);(269.0,0.4004);(270.0,0.1001);(271.0,0.1001);(273.0,0.2002);(278.0,2.602603);(279.0,0.800801);(280.0,0.4004);(281.0,0.3003);(282.0,0.1001);(288.0,0.1001);(290.0,0.1001);(292.0,0.2002);(298.0,0.1001);(299.0,0.3003);(300.0,0.2002);(302.0,0.1001);(305.0,0.1001);(307.0,0.3003);(316.0,0.3003);(319.0,0.1001);(324.0,0.1001);(325.0,0.1001);(330.0,0.2002);(331.0,0.1001);(339.0,0.1001);(340.0,0.2002);(345.0,0.1001);(347.0,0.1001);(348.0,0.1001);(349.0,0.1001);(352.0,0.1001);(353.0,0.1001);(358.0,0.1001);(359.0,0.1001);(360.0,0.1001);(361.0,0.1001);(363.0,0.1001);(364.0,0.2002);(374.0,0.3003);(375.0,0.1001);(382.0,0.1001);(385.0,0.1001);(391.0,0.1001);(392.0,0.2002);(393.0,0.1001);(397.0,0.1001);(399.0,0.1001);(400.0,0.1001);(404.0,0.1001);(406.0,0.1001);(410.0,0.1001);(411.0,0.1001);(415.0,0.1001);(422.0,0.2002);(424.0,0.1001);(426.0,0.2002);(427.0,0.3003);(434.0,0.1001);(436.0,0.1001);(437.0,0.2002);(442.0,0.1001);(443.0,0.4004);(445.0,0.1001);(449.0,0.1001);(454.0,0.1001);(455.0,0.2002);(456.0,0.1001);(457.0,0.2002);(458.0,0.1001);(463.0,0.1001);(464.0,0.1001);(467.0,0.1001);(469.0,0.1001);(473.0,0.1001);(477.0,0.1001);(485.0,0.1001);(493.0,0.1001);(495.0,0.2002);(496.0,0.1001);(498.0,0.2002);(499.0,0.1001);(500.0,0.1001)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,4.504505);(86.0,4.204204);(87.0,2.202202);(88.0,0.800801);(92.0,0.500501);(93.0,0.4004);(95.0,3.003003);(96.0,1.501502);(97.0,3.403403);(98.0,1.901902);(99.0,1.101101);(100.0,1.201201);(101.0,0.700701);(102.0,100.0);(103.0,13.313313);(104.0,4.604605);(105.0,0.3003);(106.0,0.3003);(107.0,0.3003);(110.0,0.500501);(112.0,0.4004);(113.0,0.500501);(117.0,0.3003);(118.0,0.700701);(130.0,0.700701);(131.0,0.3003);(132.0,0.800801);(133.0,0.900901);(134.0,1.501502);(147.0,26.026026);(148.0,2.702703);(149.0,0.4004);(158.0,0.1001);(174.0,0.1001);(176.0,3.603604);(177.0,0.500501);(184.0,0.2002);(204.0,3.403403);(205.0,0.4004);(206.0,0.1001)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(15.02292522,0.2099764618);(18.01001472,0.2580930948);(26.00252462,0.3885544465);(27.01034922,1.47067872);(28.01817382,2.018699684);(29.00219012,1.055163074);(29.02599842,4.079204056);(30.03382302,38.08019365);(31.01783932,0.3856487912);(31.0357899,0.5891186293);(31.04164762,5.205897602);(39.01034922,0.2768604271);(40.01817382,0.9049808014);(41.00219012,0.7849442948);(43.98927962,3.41920941);(44.99710422,10.54256046);(46.00054936,0.1274990504);(46.00492882,1.678976253);(47.01275342,0.7138926118);(48.02057802,0.8096008767);(49.02840262,0.3866679741);(56.01308792,0.5052041494);(57.02091252,3.784096205);(58.00492882,1.340498143);(58.02873712,4.611915742);(59.01275342,2.07835448);(59.03131004,0.1247029445);(73.01582662,0.801595885);(74.02365122,2.543591195);(75.03147582,10.53327927);(76.03409128,0.2903416246)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(30.03382302,2.081060123);(43.98927962,1.172153959);(44.99710422,6.340493517);(57.01550142,2.033954845);(59.01275342,1.845063506);(59.03115062,2.192222371);(71.03115062,3.184498416);(73.04679982,21.06059493);(74.02365122,2.521549473);(74.04796012,1.802075844);(74.05462442,1.896277462);(75.03147582,1.161428099);(75.06244902,3.252791679);(76.03930042,1.124633974);(86.04204842,1.787520865);(88.05769762,4.337567702);(102.0733468,9.410700911);(103.0811714,1.354315543);(114.0369625,1.20641839);(129.0604363,1.066329514);(130.0682609,1.839723916);(132.0475258,4.668290135);(146.063175,1.042532215);(147.0709996,2.191584397)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(29.02599842,4.156457864);(30.03382302,38.80137355);(31.04164762,5.304489242);(43.98927962,3.483963942);(44.99710422,10.74222023);(57.02091252,4.595384613);(58.02873712,2.617214931);(75.03147582,10.89652336)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(30.03382302,2.081060123);(43.98927962,1.172153959);(44.99710422,6.340493517);(57.01550142,2.033954845);(59.01275342,1.845063506);(59.03115062,2.192222371);(71.03115062,3.184498416);(73.04679982,21.06059493);(74.02365122,2.521549473);(74.04796012,1.802075844);(74.05462442,1.896277462);(75.03147582,1.161428099);(75.06244902,3.252791679);(76.03930042,1.124633974);(86.04204842,1.787520865);(88.05769762,4.337567702);(102.0733468,9.410700911);(103.0811714,1.354315543);(114.0369625,1.20641839);(129.0604363,1.066329514);(130.0682609,1.839723916);(132.0475258,4.668290135);(146.063175,1.042532215);(147.0709996,2.191584397)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(30.03382302,11.3777715);(31.04164762,1.186627974);(32.04947222,1.304472891);(55.05422362,0.9487578957);(57.06987282,1.95860561);(58.02873712,4.895266925);(59.03115062,1.947747589);(73.01041552,1.766993249);(74.02365122,2.452718919);(75.02606472,5.077647601);(75.03147582,2.392959715);(76.03930042,2.318416164);(77.04171392,1.786716076);(103.0209788,1.169647237);(115.0937474,1.226376249);(117.0730123,1.293365179);(118.0318766,0.8658092597);(131.0397012,0.7594474731);(131.0886615,1.904508329);(132.0475258,26.87317693);(133.0488092,2.723232335);(133.0553504,1.477821941);(134.0456819,1.109552202);(134.063175,0.855809206);(174.0944734,1.03150599)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(30.03382302,1.538131466);(44.99710422,3.119141119);(55.05422362,1.196357745);(57.01550142,1.487297509);(57.06987282,2.779374517);(59.01275342,1.658373667);(59.03115062,3.458319967);(59.08552202,0.8288449047);(74.02365122,2.45772625);(75.03147582,1.302697527);(76.03930042,1.472336281);(86.04204842,2.055074786);(88.05769762,4.242281202);(115.0937474,2.277720927);(116.0526117,1.009720505);(118.0318766,1.16217315);(130.1046452,1.046284192);(131.0397012,0.8338664059);(132.0475258,32.61211297);(133.0488092,3.304795737);(133.0553504,1.574369607);(134.0456819,1.346504057);(134.063175,3.963329389);(144.1202944,2.083679586);(174.0944734,1.532899353)
LC-MS/MS	Quattro_QQQ	Positive	low	View Spectrum	(30.445,100.0);(48.258,11.615);(76.054,90.265)
LC-MS/MS	Quattro_QQQ	Positive	med	View Spectrum	(30.375,100.0);(31.522,10.18);(75.851,47.904)
LC-MS/MS	Quattro_QQQ	Positive	high	View Spectrum	(30.305,100.0);(31.506,29.211);(74.142,9.276);(74.992,9.934);(76.046,42.632)
LC-MS/MS	EI-B (HITACHI RMU-6M)	Positive	Not Available	View Spectrum	(18.0,0.018018018);(27.0,0.036036036);(28.0,0.2442442442);(29.0,0.044044044);(30.0,1.0);(31.0,0.019019019);(42.0,0.011011011);(44.0,0.023023023);(45.0,0.031031031);(75.0,0.0540540541)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(74.0,1.0)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(74.2,1.0)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(73.9,1.0)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(11.0,0.008008008);(12.9,0.004004004);(15.1,0.011011011);(17.4,0.004004004);(18.7,0.013013013);(23.3,0.002002002);(29.2,0.006006006);(30.7,0.009009009);(31.9,0.038038038);(41.1,0.009009009);(43.8,0.013013013);(47.2,0.006006006);(48.1,0.017017017);(49.6,0.011011011);(51.3,0.004004004);(54.2,0.013013013);(54.8,0.005005005);(59.1,0.021021021);(76.0,1.0);(120.6,0.004004004);(122.8,0.005005005);(144.0,0.004004004);(214.1,0.001001001);(336.1,0.002002002)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(12.6,0.1431431431);(18.4,0.6126126126);(23.0,0.5915915916);(29.8,0.8168168168);(30.6,0.1831831832);(32.3,0.4284284284);(33.5,0.1431431431);(47.6,0.7547547548);(51.2,0.3673673674);(59.3,1.0);(75.8,0.2452452452);(132.2,0.1221221221);(142.6,0.1021021021);(168.5,0.1431431431);(169.6,0.041041041);(198.4,0.1021021021);(203.1,0.0610610611);(205.2,0.2042042042);(242.9,0.3673673674);(300.3,0.1631631632)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(11.9,0.5685685686);(17.6,0.3863863864);(29.3,0.5225225225);(29.7,0.3863863864);(36.2,0.1141141141);(52.2,0.1591591592);(58.6,0.7047047047);(61.9,0.2722722723);(79.9,0.1361361361);(85.2,0.2042042042);(89.3,0.0910910911);(99.2,0.2722722723);(117.1,0.3413413413);(118.5,0.3183183183);(143.9,0.2272272272);(188.6,0.1821821822);(195.9,0.0910910911);(287.6,1.0);(295.3,0.1361361361)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(11.0,0.3943943944);(18.6,0.1841841842);(23.5,0.3683683684);(24.6,0.2372372372);(30.1,0.2892892893);(44.2,0.1841841842);(51.7,1.0);(58.7,0.1581581582);(67.0,0.2102102102);(81.7,0.3153153153);(96.6,0.0790790791);(99.3,0.6846846847);(105.3,0.1051051051);(119.5,0.1051051051);(148.6,0.1051051051);(159.6,0.1841841842);(217.5,0.1051051051);(245.8,0.1841841842);(287.5,0.5005005005)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(15.4,1.0);(19.0,0.1211211211);(21.6,0.4544544545);(24.8,0.1211211211);(26.4,0.2122122122);(28.7,0.4544544545);(56.1,0.3033033033);(67.9,0.1511511512);(82.2,0.3033033033);(283.3,0.1511511512);(433.0,0.1821821822)
LC-MS/MS	CE-ESI-TOF (CE-system connected to 6210 Time-of-Flight MS, Agilent)	Positive	Not Available	View Spectrum	(76.0386,1.0)
LC-MS/MS	DI-ESI-Q-Exactive Plus	Positive	Not Available	View Spectrum	(57.321297,1244.731689);(58.047237,16608.726562);(74.439072,1461.734009);(75.099907,88675.164062);(76.044128,66886.664062);(91.447189,1247.159058);(93.672699,1167.174072)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(74.0,100.0)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(74.2,100.0)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(73.9,100.0)
LC-MS/MS	Not Available	negative	Not Available	View Spectrum	(56.730492,0.112661);(57.991924,0.160178);(72.991669,0.567606);(73.028008,34.350664);(74.02327,100.0);(75.00325,0.271257);(75.007233,3.730437);(75.026718,0.946086)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(11.0,0.780696);(12.9,0.425834);(15.1,1.135557);(17.4,0.354862);(18.7,1.277502);(23.3,0.212917);(29.2,0.567779);(30.7,0.92264);(31.9,3.761533);(41.1,0.851668);(43.8,1.277502);(47.2,0.567779);(48.1,1.703336);(49.6,1.135557);(51.3,0.425834);(54.2,1.277502);(54.8,0.496806);(59.1,2.058197);(76.0,100.0);(120.6,0.354862);(122.8,0.496806);(144.0,0.354862);(214.1,0.141945);(336.1,0.212917)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(12.6,14.285714);(18.4,61.22449);(23.0,59.183673);(29.8,81.632653);(30.6,18.367347);(32.3,42.857143);(33.5,14.285714);(47.6,75.510204);(51.2,36.734694);(59.3,100.0);(75.8,24.489796);(132.2,12.244898);(142.6,10.204082);(168.5,14.285714);(169.6,4.081633);(198.4,10.204082);(203.1,6.122449);(205.2,20.408163);(242.9,36.734694);(300.3,16.326531)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(11.9,56.818182);(17.6,38.636364);(29.3,52.272727);(29.7,38.636364);(36.2,11.363636);(52.2,15.909091);(58.6,70.454545);(61.9,27.272727);(79.9,13.636364);(85.2,20.454545);(89.3,9.090909);(99.2,27.272727);(117.1,34.090909);(118.5,31.818182);(143.9,22.727273);(188.6,18.181818);(195.9,9.090909);(287.6,100.0);(295.3,13.636364)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(11.0,39.473684);(18.6,18.421053);(23.5,36.842105);(24.6,23.684211);(30.1,28.947368);(44.2,18.421053);(51.7,100.0);(58.7,15.789474);(67.0,21.052632);(81.7,31.578947);(96.6,7.894737);(99.3,68.421053);(105.3,10.526316);(119.5,10.526316);(148.6,10.526316);(159.6,18.421053);(217.5,10.526316);(245.8,18.421053);(287.5,50.0)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(15.4,100.0);(19.0,12.121212);(21.6,45.454545);(24.8,12.121212);(26.4,21.212121);(28.7,45.454545);(56.1,30.30303);(67.9,15.151515);(82.2,30.30303);(283.3,15.151515);(433.0,18.181818)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(54.3874,11.61);(65.9148,12.17);(74.02346,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(62.75292,11.13);(66.30488,11.95);(74.02335,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(50.19103,9.55);(70.0512,10.29);(74.02332,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(47.01945,14.3);(58.99625,21.6);(64.71742,2.5);(76.04221,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(74.0253,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(51.88047,11.87);(62.32982,14.18);(73.35337,13.44);(74.02337,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(76.03918,100.0);(77.03909,2.08)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(43.01743,17.64);(44.04912,20.09);(45.05712,7.88);(65.03768,2.47);(76.03918,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.03333,3.97);(76.03918,100.0);(77.03909,2.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(76.0388,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(69.51457,9.84);(70.05121,10.14);(74.02329,100.0);(74.52514,10.74);(91.70507,9.6)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(55.19908,11.38);(57.61197,11.67);(66.73035,11.58);(74.02338,100.0);(75.30306,10.25);(80.71041,10.49);(86.82291,11.15);(91.71413,10.98);(92.79996,11.06)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(19.01838972,0.0876304627);(28.01872406,2.955444966);(30.03437413,31.29114738);(31.01838972,0.0094629947);(32.05002419,2.715885731);(44.99765427,0.3760141423);(47.01330434,0.0980315882);(49.0289544,0.1715050402);(58.02928875,15.00084362);(76.03985343,47.29403407)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(19.01838972,0.1104847551);(28.01872406,1.206690079);(30.03437413,53.07321422);(31.01838972,0.0701577443);(32.05002419,4.448143689);(44.99765427,0.1832484603);(47.01330434,0.0645181603);(49.0289544,0.0763183035);(58.02928875,23.45710279);(76.03985343,17.3101218)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(19.01838972,0.2555905604);(28.01872406,12.28529529);(30.03437413,44.22558488);(31.01838972,0.2325973525);(32.05002419,5.633035404);(44.99765427,1.54918631);(47.01330434,0.1621214606);(49.0289544,0.3108984436);(58.02928875,32.93350819);(76.03985343,2.412182119)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.3113084257);(26.003074,0.285619745);(28.01872406,0.8862359667);(29.00273965,0.0819440363);(30.03437413,6.672429018);(44.99765427,0.4092010718);(47.01330434,0.0594261937);(56.01363868,12.20433935);(74.02420337,79.0894962)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,0.2474418212);(26.003074,0.073958569);(28.01872406,0.6245305068);(29.00273965,0.2001144277);(30.03437413,1.883668866);(44.99765427,3.432532028);(47.01330434,0.2621824973);(56.01363868,12.33523766);(74.02420337,80.94033363)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(17.00273965,0.6784546692);(26.003074,0.5381821581);(28.01872406,5.691042501);(29.00273965,1.199384276);(30.03437413,4.246904853);(44.99765427,18.33732734);(47.01330434,1.740406599);(56.01363868,28.05866688);(74.02420337,39.50963072)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(76.0393,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(30.03383,100.0);(58.02874,19.13);(76.0393,57.5)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(30.03383,100.0);(41.00219,22.55);(59.01276,14.09)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(74.02475,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(74.02475,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(44.9982,14.79);(74.02475,100.0)

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
	Glycine		Dimethylglycine	human	urine	unknown	Not Available	Not Available	Not Available	C₄H₉NO₂	103.063328534	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Glycine