PhytoHub: Showing entry for Agmatine

Agmatine

Identification

PhytoHub ID

PHUB000773

Name

Agmatine

Systematic Name

Not Available

Synonyms

(4-Aminobutyl)guanidine
1-Amino-4-guanidobutane

CAS Number

Not Available

Average Mass

130.195

Monoisotopic Mass

130.121846467

Chemical Formula

C₅H₁₄N₄

IUPAC Name

N-(4-aminobutyl)guanidine

InChI Key

QYPPJABKJHAVHS-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)

SMILES

NCCCCNC(N)=N

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 3.61e+00 g/l
LogS (ALOGPS): -1.56
LogP (ALOGPS): -1.01
Hydrogen Acceptors: 4
Hydrogen Donors: 4
Rotatable Bond Count: 4
Polar Surface Area: 87.92
Refractivity: 48.0932
Polarizability: 15.013803645262437
Formal Charge: 0
Physiological Charge: 2
pKa (strongest basic): 12.605114263747222
pKa (strongest acidic): Not Available
Number of Rings: 0
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

Taxonomy as Food Phytochemical

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

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Organonitrogen compounds
Super-class: Organic nitrogen compounds
Sub-class: Guanidines
Direct Parent Name: Guanidines
Alternative Parent Names: ["Carboximidamides", "Hydrocarbon derivatives", "Imines", "Monoalkylamines", "Organopnictogen compounds"]
External Descriptor Annotations: ["Amines", "guanidines", "primary amino compound"]
Substituent Names: ["Aliphatic acyclic compound", "Amine", "Carboximidamide", "Guanidine", "Hydrocarbon derivative", "Imine", "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	(86.0,0.001001001);(87.0,0.017017017);(88.0,0.004004004);(89.0,0.013013013);(90.0,0.001001001);(91.0,0.003003003);(92.0,0.003003003);(93.0,0.009009009);(95.0,0.003003003);(101.0,0.004004004);(102.0,0.012012012);(103.0,0.03003003);(104.0,0.003003003);(105.0,0.012012012);(106.0,0.009009009);(107.0,0.002002002);(108.0,0.001001001);(110.0,0.001001001);(113.0,0.001001001);(114.0,0.001001001);(115.0,0.026026026);(116.0,0.006006006);(117.0,0.011011011);(118.0,0.003003003);(119.0,0.003003003);(122.0,0.001001001);(123.0,0.004004004);(125.0,0.001001001);(131.0,0.0500500501);(132.0,0.009009009);(133.0,0.029029029);(134.0,0.005005005);(138.0,0.001001001);(139.0,0.014014014);(147.0,1.0);(148.0,0.1591591592);(149.0,0.0780780781);(150.0,0.009009009);(152.0,0.008008008);(153.0,0.003003003);(167.0,0.005005005);(186.0,0.001001001);(227.0,0.1171171171);(228.0,0.024024024);(229.0,0.017017017);(257.0,0.001001001);(262.0,0.001001001);(274.0,0.001001001);(289.0,0.001001001);(304.0,0.001001001);(312.0,0.001001001);(332.0,0.001001001);(341.0,0.001001001);(376.0,0.001001001);(378.0,0.002002002);(385.0,0.001001001);(399.0,0.001001001);(426.0,0.001001001);(432.0,0.001001001)
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum	(85.0,0.011011011);(86.0,0.2112112112);(87.0,0.027027027);(88.0,0.003003003);(89.0,0.001001001);(92.0,0.005005005);(94.0,0.001001001);(97.0,0.003003003);(98.0,0.004004004);(99.0,0.034034034);(100.0,0.1211211211);(101.0,0.021021021);(102.0,0.011011011);(103.0,0.004004004);(109.0,0.002002002);(110.0,0.005005005);(112.0,0.013013013);(113.0,0.009009009);(114.0,0.035035035);(115.0,0.019019019);(116.0,0.022022022);(117.0,0.023023023);(123.0,0.005005005);(124.0,0.003003003);(126.0,0.032032032);(128.0,0.033033033);(129.0,0.005005005);(130.0,0.0840840841);(131.0,0.029029029);(132.0,0.01001001);(133.0,0.002002002);(139.0,0.008008008);(140.0,0.007007007);(141.0,0.002002002);(142.0,0.043043043);(143.0,0.015015015);(144.0,0.015015015);(146.0,0.041041041);(147.0,0.002002002);(148.0,0.006006006);(150.0,0.003003003);(156.0,0.005005005);(157.0,0.026026026);(158.0,0.016016016);(159.0,0.002002002);(160.0,0.003003003);(161.0,0.005005005);(162.0,0.002002002);(170.0,0.002002002);(171.0,0.014014014);(172.0,0.0840840841);(173.0,0.026026026);(174.0,1.0);(175.0,0.2062062062);(176.0,0.0810810811);(177.0,0.011011011);(178.0,0.001001001);(179.0,0.001001001);(185.0,0.006006006);(186.0,0.006006006);(187.0,0.014014014);(190.0,0.007007007);(199.0,0.001001001);(200.0,0.0660660661);(201.0,0.011011011);(202.0,0.009009009);(210.0,0.002002002);(213.0,0.013013013);(214.0,0.0790790791);(215.0,0.024024024);(216.0,0.01001001);(218.0,0.006006006);(221.0,0.006006006);(226.0,0.001001001);(227.0,0.001001001);(228.0,0.005005005);(235.0,0.001001001);(241.0,0.006006006);(252.0,0.002002002);(255.0,0.003003003);(261.0,0.001001001);(278.0,0.002002002);(281.0,0.007007007);(285.0,0.001001001);(294.0,0.003003003);(296.0,0.001001001);(304.0,0.001001001);(309.0,0.005005005);(314.0,0.001001001);(315.0,0.001001001);(316.0,0.003003003);(320.0,0.002002002);(322.0,0.002002002);(338.0,0.005005005);(342.0,0.001001001);(344.0,0.009009009);(347.0,0.002002002);(350.0,0.005005005);(358.0,0.001001001);(361.0,0.005005005);(362.0,0.005005005);(364.0,0.003003003);(368.0,0.001001001);(377.0,0.006006006);(386.0,0.002002002);(387.0,0.006006006);(393.0,0.003003003);(394.0,0.007007007);(407.0,0.001001001);(413.0,0.005005005);(425.0,0.001001001);(434.0,0.002002002);(439.0,0.002002002);(443.0,0.001001001);(450.0,0.004004004);(452.0,0.001001001);(454.0,0.002002002);(460.0,0.003003003);(465.0,0.002002002);(476.0,0.006006006);(477.0,0.001001001);(482.0,0.004004004);(483.0,0.002002002);(498.0,0.003003003)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.03);(86.0,0.203);(99.0,0.04);(100.0,0.113);(113.0,0.025);(114.0,0.02);(128.0,0.128);(129.0,0.02);(130.0,0.075);(131.0,0.03);(140.0,0.04);(142.0,0.065);(146.0,0.05);(155.0,0.04);(156.0,0.045);(157.0,0.183);(158.0,0.03);(171.0,0.1);(172.0,0.06);(174.0,1.0);(175.0,0.158);(176.0,0.07);(200.0,0.025);(213.0,0.173);(214.0,0.04);(215.0,0.02);(227.0,0.064);(256.0,0.095);(257.0,0.02);(272.0,0.02);(314.0,0.158);(315.0,0.04);(316.0,0.02);(329.0,0.025)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.03);(86.0,0.203);(99.0,0.04);(100.0,0.113);(113.0,0.025);(114.0,0.02);(128.0,0.128);(129.0,0.02);(130.0,0.075);(131.0,0.03);(140.0,0.04);(142.0,0.065);(146.0,0.05);(155.0,0.04);(156.0,0.045);(157.0,0.183);(158.0,0.03);(171.0,0.1);(172.0,0.06);(174.0,1.0);(175.0,0.158);(176.0,0.07);(200.0,0.025);(213.0,0.173);(214.0,0.04);(215.0,0.02);(227.0,0.064);(256.0,0.095);(257.0,0.02);(272.0,0.02);(314.0,0.158);(315.0,0.04);(316.0,0.02);(329.0,0.025)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.03);(86.0,0.203);(99.0,0.04);(100.0,0.113);(113.0,0.025);(114.0,0.02);(128.0,0.128);(129.0,0.02);(130.0,0.075);(131.0,0.03);(140.0,0.04);(142.0,0.065);(146.0,0.05);(155.0,0.04);(156.0,0.045);(157.0,0.183);(158.0,0.03);(171.0,0.1);(172.0,0.06);(174.0,1.0);(175.0,0.158);(176.0,0.07);(200.0,0.025);(213.0,0.173);(214.0,0.04);(215.0,0.02);(227.0,0.064);(256.0,0.095);(257.0,0.02);(272.0,0.02);(314.0,0.158);(315.0,0.04);(316.0,0.02);(329.0,0.025)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.925053379);(28.01817382,5.317545959);(29.02599842,1.141498248);(30.03382302,23.82009769);(31.04164762,1.44309144);(32.04947222,1.092258001);(41.03857442,1.047183658);(42.02124702,1.812745584);(42.03382302,3.382780184);(43.02907162,8.08945497);(43.04164762,1.710604606);(44.03689622,2.633700348);(44.04947222,4.510757041);(45.05729682,1.0658625);(56.04947222,2.468535512);(57.05729682,1.058457543);(58.06512142,3.138564514);(59.04779402,1.890095039);(70.06512142,1.116161614);(71.04779402,1.561811637);(71.07294602,1.223404327);(72.05561862,15.31318907);(72.08077062,2.146347238);(85.06344322,1.389500949);(86.07126782,1.810335064);(87.09166842,1.06443615);(99.07909242,1.325193456);(100.086917,1.374580759);(113.0947416,1.061087027);(114.1025662,1.510624988);(130.1212886,1.555041512)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(27.02292522,1.637615229);(28.01817382,2.298275847);(29.02599842,0.9372850867);(30.03382302,20.37014335);(31.04164762,1.184923487);(32.04947222,0.896853882);(42.02124702,1.488536466);(42.03382302,2.886843499);(43.02907162,6.642587772);(43.04164762,1.583686104);(44.03689622,2.162591739);(44.04947222,3.704006691);(45.05729682,0.8751805155);(56.04947222,2.02696332);(57.05729682,1.156483747);(58.06512142,2.577156839);(59.04779402,1.551958485);(70.06512142,1.158805553);(71.04779402,1.282502995);(71.07294602,1.212045052);(72.05561862,12.57379876);(72.08077062,1.761811044);(85.06344322,1.140741843);(86.07126782,1.485835406);(99.07909242,1.087924944);(100.086917,1.128046696);(114.1025662,1.297113691);(129.113464,0.9989525638);(130.1212886,1.273052232)
LC-MS/MS	Quattro_QQQ	Positive	low	View Spectrum	(72.0,100.0);(97.0,2.985);(114.0,32.269);(131.0,55.346)
LC-MS/MS	Quattro_QQQ	Positive	med	View Spectrum	(72.0,100.0);(97.0,3.833)
LC-MS/MS	Quattro_QQQ	Positive	high	View Spectrum	(70.0,2.582);(71.0,2.467);(72.0,100.0);(73.0,23.875);(130.0,2.918);(131.0,6.533)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(40.4,0.001001001);(45.7,0.001001001);(59.1,0.001001001);(60.1,0.033033033);(66.3,0.001001001);(66.6,0.001001001);(70.7,0.001001001);(71.9,0.0680680681);(74.3,0.001001001);(77.1,0.001001001);(81.0,0.001001001);(85.1,0.001001001);(87.8,0.001001001);(89.2,0.001001001);(89.5,0.001001001);(97.1,0.003003003);(98.7,0.003003003);(99.4,0.001001001);(101.8,0.001001001);(113.3,0.001001001);(114.0,0.1771771772);(131.0,1.0)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(30.2,0.001001001);(44.1,0.001001001);(44.3,0.001001001);(55.1,0.002002002);(60.1,0.1501501502);(66.3,0.001001001);(68.0,0.001001001);(68.9,0.001001001);(70.0,0.001001001);(72.1,1.0);(74.0,0.002002002);(78.9,0.001001001);(80.9,0.001001001);(86.0,0.002002002);(88.4,0.001001001);(89.5,0.001001001);(95.9,0.001001001);(97.1,0.0660660661);(99.0,0.001001001);(99.8,0.001001001);(113.1,0.001001001);(114.0,0.2662662663);(131.3,0.0540540541)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(19.8,0.001001001);(30.2,0.003003003);(43.0,0.007007007);(44.2,0.006006006);(55.3,0.033033033);(60.1,0.1161161161);(68.3,0.002002002);(69.0,0.004004004);(69.9,0.001001001);(72.1,1.0);(73.9,0.001001001);(79.2,0.003003003);(81.1,0.001001001);(82.0,0.001001001);(83.5,0.001001001);(86.2,0.002002002);(88.4,0.001001001);(96.3,0.004004004);(97.2,0.0550550551);(99.0,0.001001001);(114.0,0.034034034);(131.1,0.001001001)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(10.0,0.001001001);(30.2,0.029029029);(39.2,0.001001001);(41.3,0.001001001);(43.1,0.047047047);(43.9,0.029029029);(53.1,0.005005005);(55.1,0.1411411411);(56.1,0.002002002);(57.9,0.001001001);(60.3,0.1371371371);(68.3,0.004004004);(69.1,0.003003003);(70.1,0.003003003);(72.2,1.0);(73.0,0.003003003);(76.8,0.003003003);(79.3,0.005005005);(81.3,0.002002002);(84.1,0.001001001);(86.3,0.002002002);(97.1,0.022022022);(113.8,0.005005005)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(30.0,0.1341341341);(43.2,0.3363363363);(44.2,0.1381381381);(55.1,0.4764764765);(56.8,0.006006006);(60.1,0.2042042042);(68.2,0.01001001);(72.0,1.0);(76.8,0.016016016);(79.5,0.018018018);(83.5,0.006006006)
LC-MS/MS	LC-ESI-QTOF (UPLC Q-Tof Premier, Waters)	Positive	Not Available	View Spectrum	(72.0798,0.034034034);(131.1256,1.0)
LC-MS/MS	LC-ESI-QTOF (UPLC Q-Tof Premier, Waters)	Positive	Not Available	View Spectrum	(60.057,0.1231231231);(72.0814,1.0);(99.5115,0.1681681682);(114.1031,0.3533533534);(115.9658,0.2032032032);(131.1296,0.3853853854)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(114.1029,17.751479);(131.1291,100.0);(132.1322,6.61646)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(40.4,0.010039);(45.7,0.012907);(59.1,0.044459);(60.1,3.325828);(66.3,0.022947);(66.6,0.004302);(70.7,0.031552);(71.9,6.823756);(74.3,0.040157);(77.1,0.018644);(81.0,0.123338);(85.1,0.007171);(87.8,0.012907);(89.2,0.090352);(89.5,0.007171);(97.1,0.279662);(98.7,0.283965);(99.4,0.027249);(101.8,0.041591);(113.3,0.114733);(114.0,17.714802);(131.0,100.0)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(30.2,0.01465);(44.1,0.055669);(44.3,0.01758);(55.1,0.202168);(60.1,15.024905);(66.3,0.02051);(68.0,0.05274);(68.9,0.04688);(70.0,0.04688);(72.1,100.0);(74.0,0.196308);(78.9,0.070319);(80.9,0.055669);(86.0,0.210958);(88.4,0.02344);(89.5,0.02051);(95.9,0.105479);(97.1,6.557281);(99.0,0.058599);(99.8,0.03516);(113.1,0.03809);(114.0,26.66569);(131.3,5.405801)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(19.8,0.048884);(30.2,0.309598);(43.0,0.74412);(44.2,0.575743);(55.3,3.25349);(60.1,11.634349);(68.3,0.190104);(69.0,0.391071);(69.9,0.14122);(72.1,100.0);(73.9,0.076041);(79.2,0.320461);(81.1,0.032589);(82.0,0.032589);(83.5,0.076041);(86.2,0.233556);(88.4,0.043452);(96.3,0.401934);(97.2,5.534735);(99.0,0.076041);(114.0,3.43273);(131.1,0.097768)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(10.0,0.090847);(30.2,2.929821);(39.2,0.090847);(41.3,0.068135);(43.1,4.70134);(43.9,2.884397);(53.1,0.522371);(55.1,14.081308);(56.1,0.227118);(57.9,0.136271);(60.3,13.763343);(68.3,0.431524);(69.1,0.317965);(70.1,0.340677);(72.2,100.0);(73.0,0.295253);(76.8,0.317965);(79.3,0.522371);(81.3,0.227118);(84.1,0.136271);(86.3,0.204406);(97.1,2.15762);(113.8,0.476948)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(30.0,13.426854);(43.2,33.667335);(44.2,13.827655);(55.1,47.695391);(56.8,0.601202);(60.1,20.440882);(68.2,1.002004);(72.0,100.0);(76.8,1.603206);(79.5,1.803607);(83.5,0.601202)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(72.0798,3.38894);(131.1256,100.0)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(60.057,12.351916);(72.0814,100.0);(99.5115,16.777003);(114.1031,35.365854);(115.9658,20.348432);(131.1296,38.545296)
LC-MS/MS	Not Available	positive	Not Available	View Spectrum	(51.98661,0.119364);(57.07066,0.323087);(58.074093,0.321299);(60.056416,46.211304);(61.05336,0.130574);(64.959198,0.137193);(70.065758,0.542696);(71.551804,0.339205);(71.553902,0.8939);(72.081467,100.0);(73.084808,1.605953);(74.097031,0.640855);(75.100418,0.248918);(85.084656,0.134113);(86.060547,0.585184);(87.044456,0.233601);(87.092133,2.129474);(88.076195,0.34746);(96.715164,0.174708);(97.076355,4.696218);(100.075981,0.239317);(100.880447,0.131389);(105.235313,0.124056);(113.071106,3.278555);(113.107613,0.166655);(114.102715,44.811874);(115.105995,0.877879);(131.015869,0.324061);(131.068344,3.704153);(131.08136,4.962244);(131.085876,0.252751);(131.118713,1.329909);(131.129044,37.28747);(131.162231,7.714388);(132.102036,0.153252);(132.126358,0.200892);(132.132355,0.749254)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(43.02832,4.16);(55.02747,2.56);(60.05631,24.3);(72.08177,100.0);(97.07468,8.67);(114.10171,16.09)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(114.1029,17.75);(131.1291,100.0);(132.1322,6.62)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(114.1003,17.93);(131.1273,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(60.0555,46.9);(72.081,100.0);(97.0759,3.46);(114.1031,33.95);(131.1292,38.02)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(43.03078,2.6);(55.06533,2.7);(60.05792,14.7);(72.08237,100.0);(97.07791,3.7);(114.1026,4.3)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(55.03191,1.4);(55.05503,2.0);(60.05777,36.4);(72.0828,100.0);(97.07716,2.5);(114.10319,25.8);(131.1293,15.9)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(30.0326,4.58);(43.0287,2.17);(55.0289,3.02);(60.0552,21.12);(72.0809,100.0);(97.0776,5.4);(114.1034,4.36)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(30.0325,42.83);(39.0212,4.68);(41.0369,2.75);(43.0285,65.8);(44.049,24.68);(53.0387,3.69);(55.029,57.38);(60.0553,18.92);(72.0805,100.0);(73.0631,2.43);(863.5771,1.41)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.02485,26.4);(43.03849,52.8);(44.05242,12.2);(55.03213,35.5);(55.90398,1.2);(60.05812,11.4);(63.02312,3.6);(67.0779,2.1);(72.0833,100.0)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(18.03437413,0.1804667192);(30.03437413,0.0936747614);(41.03912516,0.3140324363);(42.03437413,0.0880457557);(43.0296231,2.176331785);(43.05477522,0.0698915003);(44.05002419,0.2826647383);(46.06567426,0.0946146553);(53.03912516,0.1951050024);(55.05477522,1.124130918);(56.05002419,0.0724814594);(58.06567426,0.6237700576);(60.05617219,6.510153204);(60.08132432,0.1178262426);(62.07182226,0.210452141);(68.05002419,0.1258475024);(70.06567426,0.8693949733);(72.05617219,0.7792978669);(72.08132432,4.965290315);(74.07182226,0.1830875672);(76.08747232,0.0681597533);(86.07182226,0.3025405808);(87.09222335,0.4446758934);(88.08747232,0.0904086653);(89.10787342,6.501881384);(97.07657329,0.448095616);(98.07182226,0.0509069928);(100.0874723,0.7062140043);(102.1031224,0.2498616452);(114.1031224,33.75104231);(131.1296715,38.30965355)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(18.03437413,0.1299682237);(30.03437413,0.7373295014);(41.03912516,0.9900012778);(43.0296231,1.461015317);(43.05477522,0.1577886482);(44.05002419,0.2938724041);(46.06567426,0.2110415116);(53.03912516,0.6978408762);(55.0296231,0.0958792877);(55.05477522,16.16451602);(56.05002419,0.1940057626);(58.06567426,0.5076583906);(60.05617219,19.35694828);(60.08132432,0.1412062673);(62.07182226,0.1340984394);(68.05002419,0.139048999);(70.06567426,1.348106433);(72.05617219,2.480881342);(72.08132432,14.99829859);(74.07182226,0.7812692422);(86.07182226,0.1998378607);(87.09222335,0.3474153354);(88.08747232,0.1169832746);(89.10787342,7.18285379);(97.07657329,2.35365746);(98.07182226,0.1784874728);(100.0874723,0.5245404459);(102.1031224,0.2326502668);(104.1187724,0.1744992049);(114.1031224,18.62074561);(131.1296715,9.047554459)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(18.03437413,0.1472333034);(27.0234751,1.108383441);(29.03912516,0.589122146);(30.03437413,0.6511012833);(41.03912516,6.92132943);(42.03437413,1.25137967);(43.0296231,11.27590254);(43.05477522,2.28634191);(44.05002419,2.18990123);(45.04527316,0.6748567257);(45.07042529,0.1859364586);(46.06567426,0.704967169);(47.06092322,0.1466930222);(53.03912516,2.468570246);(54.03437413,1.112494071);(55.0296231,0.8914877412);(55.05477522,13.31049044);(56.05002419,1.949269594);(57.04527316,0.2843292778);(58.06567426,1.200681469);(60.05617219,35.39272276);(60.08132432,0.6298235507);(62.07182226,2.591076961);(70.06567426,2.23889179);(72.05617219,2.676675558);(72.08132432,5.254996867);(74.07182226,0.4998266917);(86.07182226,0.2319389652);(89.10787342,0.4135390706);(97.07657329,0.2033388424);(114.1031224,0.5166977803)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(16.01872406,1.15433029);(26.003074,0.2977777958);(28.01872406,0.1604811607);(30.03437413,0.1296151212);(41.01397303,2.583786033);(41.03912516,0.0346212103);(42.03437413,0.090398187);(43.0296231,0.2491347631);(44.05002419,0.127161476);(45.04527316,0.1356300136);(54.03437413,0.0298822748);(55.0296231,0.0098452987);(56.05002419,0.4219372735);(58.04052213,8.929458769);(58.06567426,1.371423826);(60.05617219,0.3224142173);(68.05002419,0.0066532752);(70.04052213,0.036854649);(70.06567426,1.97929406);(72.05617219,0.0930911824);(74.07182226,0.0076201684);(83.06092322,0.187860269);(84.05617219,0.0630411614);(85.07657329,1.316842774);(86.07182226,0.0460101934);(87.09222335,43.1190889);(98.07182226,0.0871051433);(100.0874723,0.1598925764);(102.1031224,0.0153116211);(112.0874723,1.870827613);(129.1140214,34.9626087)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(16.01872406,2.00988292);(26.003074,0.3386062368);(28.01872406,0.9367387339);(30.03437413,0.5003261151);(40.01872406,0.0252797348);(41.01397303,3.821173549);(41.03912516,0.057348485);(42.03437413,0.2605770924);(43.0296231,0.3269560852);(44.05002419,0.5384241505);(45.04527316,0.2509286781);(54.03437413,0.1484934526);(55.0296231,0.0517654586);(56.05002419,1.323316316);(58.04052213,20.73967381);(58.06567426,3.022115412);(60.05617219,0.3271331294);(70.04052213,0.1099213814);(70.06567426,2.623141726);(72.05617219,0.1873523968);(74.07182226,0.0238171159);(83.06092322,0.4772158322);(84.05617219,0.0883667999);(85.07657329,1.038014651);(86.07182226,0.0589599372);(87.09222335,51.32666384);(95.06092322,0.0170959547);(98.07182226,0.1006123731);(100.0874723,0.1976555552);(112.0874723,2.264148939);(129.1140214,6.808294136)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(16.01872406,0.8174386676);(26.003074,1.818782905);(28.01872406,1.705162078);(30.03437413,0.3958727495);(39.0234751,0.3296771489);(40.01872406,0.2774701046);(41.01397303,57.87200106);(41.03912516,0.8795310691);(42.03437413,1.382579549);(43.0296231,3.273288898);(44.05002419,1.126776756);(45.04527316,2.119632103);(53.01397303,0.2183127027);(54.03437413,0.3266772879);(55.0296231,0.603347171);(56.05002419,1.11229825);(58.04052213,13.34531006);(58.06567426,1.281935022);(60.05617219,0.3488188999);(68.05002419,0.1271678659);(70.04052213,0.3878520454);(70.06567426,4.444127964);(72.05617219,0.5441899566);(74.07182226,0.1172638468);(83.06092322,0.1299866739);(84.05617219,0.1123278123);(85.07657329,0.2475837827);(87.09222335,3.588723474);(95.06092322,0.1479836016);(112.0874723,0.7219224607);(129.1140214,0.1959580398)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(72.08078,19.9);(89.10732,24.61);(114.10257,100.0);(114.10257,100.0);(131.12912,74.47)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(43.02907,9.33);(44.04948,8.17);(55.05423,18.69);(60.05562,21.11);(72.08078,100.0);(89.10732,14.57);(97.07602,16.18);(97.07602,16.18);(114.10257,28.02);(114.10257,28.02)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(43.02907,56.27);(43.05423,14.03);(55.05423,100.0);(56.04948,7.56);(57.04472,12.04);(60.05562,12.19);(70.06513,23.82);(72.08078,31.67)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(41.01452,24.86);(129.11457,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(41.01452,100.0);(58.04107,24.68);(129.11457,20.34)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.01452,100.0)

Food Sources

Name	Group
Barley	Cereals and cereal products	Publications	Show
Lentils	Pulses and beans	Publications	Show
Radish, Japanese	Vegetables, Root vegetables	Publications	Show
Sesame	Oilseed crops	Publications	Show
Soy bean	Soy and soy products	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 Agmatine