Tyramine
precursor
Showing entry for Tyramine
Identification
- PhytoHub ID
- PHUB000788
- Name
- Tyramine
- Systematic Name
- Not Available
- Synonyms
- 4-Hydroxyphenethylamine
- Tyrosamine
- CAS Number
- Not Available
- Average Mass
- 137.182
- Monoisotopic Mass
- 137.084063978
- Chemical Formula
- C8H11NO
- IUPAC Name
- 4-(2-aminoethyl)phenol
- InChI Key
- DZGWFCGJZKJUFP-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
- SMILES
NCCC1=CC=C(O)C=C1
- Structure
Structure for Tyramine
Calculated Properties
- Solubility (ALOGPS)
- 5.72e+00 g/l
- LogS (ALOGPS)
- -1.38
- LogP (ALOGPS)
- -0.14
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 2
- Polar Surface Area
- 46.25
- Refractivity
- 41.2673
- Polarizability
- 15.31617842772787
- Formal Charge
- 0
- Physiological Charge
- 1
- pKa (strongest basic)
- 9.663317955732815
- pKa (strongest acidic)
- 10.410817992116419
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 15760
- PubChem
- 5610
- Chemistry Dashboard
- DTXSID2043874
- KNApSAcK
- C00001435
- MetaboLights
- MTBLC15760
- FooDB (Compounds)
- FDB000433
- PeakForestCompound
- 000613
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Amines
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzene and substituted derivatives
- Super-class
- Benzenoids
- Sub-class
- Phenethylamines
- Direct Parent Name
- Phenethylamines
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "2-arylethylamines", "Aralkylamines", "Hydrocarbon derivatives", "Monoalkylamines", "Organooxygen compounds", "Organopnictogen compounds"]
- External Descriptor Annotations
- ["Biogenic amines", "Tyramine derivatives", "monoamine molecular messenger", "primary amino compound", "tyramines"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "2-arylethylamine", "Amine", "Aralkylamine", "Aromatic homomonocyclic compound", "Hydrocarbon derivative", "Organic nitrogen compound", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Phenethylamine", "Phenol", "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 | (82.0,0.006006006);(83.0,0.004004004);(84.0,0.015015015);(85.0,0.011011011);(86.0,0.4174174174);(87.0,0.04004004);(88.0,0.016016016);(89.0,0.019019019);(90.0,0.014014014);(91.0,0.029029029);(92.0,0.003003003);(93.0,0.003003003);(95.0,0.004004004);(96.0,0.001001001);(97.0,0.001001001);(98.0,0.001001001);(99.0,0.005005005);(100.0,0.1921921922);(101.0,0.037037037);(102.0,0.029029029);(103.0,0.017017017);(104.0,0.008008008);(105.0,0.016016016);(106.0,0.002002002);(107.0,0.005005005);(109.0,0.003003003);(111.0,0.001001001);(113.0,0.006006006);(114.0,0.005005005);(115.0,0.011011011);(116.0,0.021021021);(117.0,0.035035035);(118.0,0.006006006);(119.0,0.009009009);(120.0,0.001001001);(121.0,0.008008008);(122.0,0.001001001);(123.0,0.002002002);(125.0,0.002002002);(128.0,0.001001001);(129.0,0.003003003);(130.0,0.046046046);(131.0,0.03003003);(132.0,0.008008008);(133.0,0.017017017);(134.0,0.004004004);(135.0,0.015015015);(136.0,0.002002002);(137.0,0.002002002);(143.0,0.002002002);(144.0,0.01001001);(145.0,0.008008008);(146.0,0.013013013);(147.0,0.013013013);(148.0,0.005005005);(149.0,0.035035035);(150.0,0.005005005);(151.0,0.006006006);(158.0,0.009009009);(159.0,0.003003003);(160.0,0.004004004);(161.0,0.005005005);(162.0,0.006006006);(163.0,0.014014014);(164.0,0.01001001);(165.0,0.009009009);(166.0,0.001001001);(169.0,0.001001001);(172.0,0.01001001);(173.0,0.003003003);(174.0,1.0);(175.0,0.1821821822);(176.0,0.0860860861);(177.0,0.019019019);(178.0,0.004004004);(179.0,0.044044044);(180.0,0.008008008);(181.0,0.002002002);(190.0,0.012012012);(191.0,0.003003003);(192.0,0.004004004);(193.0,0.009009009);(194.0,0.002002002);(195.0,0.002002002);(205.0,0.001001001);(206.0,0.001001001);(207.0,0.008008008);(208.0,0.002002002);(209.0,0.001001001);(221.0,0.002002002);(223.0,0.005005005);(224.0,0.001001001);(232.0,0.001001001);(233.0,0.001001001);(234.0,0.001001001);(237.0,0.002002002);(248.0,0.006006006);(249.0,0.002002002);(250.0,0.017017017);(251.0,0.003003003);(252.0,0.001001001);(264.0,0.012012012);(265.0,0.003003003);(266.0,0.001001001);(337.0,0.002002002);(338.0,0.024024024);(339.0,0.007007007);(340.0,0.002002002) | |
| GC-MS | GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) | Positive | Not Available | View Spectrum | (85.0,0.009009009);(86.0,0.3663663664);(87.0,0.037037037);(88.0,0.015015015);(89.0,0.016016016);(90.0,0.012012012);(91.0,0.023023023);(92.0,0.002002002);(93.0,0.002002002);(95.0,0.003003003);(97.0,0.001001001);(99.0,0.004004004);(100.0,0.1631631632);(101.0,0.027027027);(102.0,0.044044044);(103.0,0.015015015);(104.0,0.007007007);(105.0,0.011011011);(106.0,0.002002002);(107.0,0.005005005);(109.0,0.002002002);(113.0,0.004004004);(114.0,0.004004004);(115.0,0.009009009);(116.0,0.017017017);(117.0,0.03003003);(118.0,0.006006006);(119.0,0.008008008);(120.0,0.001001001);(121.0,0.006006006);(122.0,0.001001001);(123.0,0.002002002);(125.0,0.002002002);(128.0,0.001001001);(129.0,0.003003003);(130.0,0.039039039);(131.0,0.027027027);(132.0,0.008008008);(133.0,0.014014014);(134.0,0.004004004);(135.0,0.013013013);(136.0,0.002002002);(137.0,0.002002002);(142.0,0.001001001);(143.0,0.002002002);(144.0,0.009009009);(145.0,0.007007007);(146.0,0.009009009);(147.0,0.011011011);(148.0,0.005005005);(149.0,0.03003003);(150.0,0.006006006);(151.0,0.006006006);(152.0,0.001001001);(158.0,0.01001001);(159.0,0.004004004);(160.0,0.005005005);(161.0,0.006006006);(162.0,0.007007007);(163.0,0.016016016);(164.0,0.013013013);(165.0,0.012012012);(166.0,0.002002002);(169.0,0.001001001);(172.0,0.01001001);(173.0,0.004004004);(174.0,1.0);(175.0,0.1871871872);(176.0,0.0850850851);(177.0,0.019019019);(178.0,0.004004004);(179.0,0.042042042);(180.0,0.011011011);(181.0,0.003003003);(190.0,0.01001001);(191.0,0.003003003);(192.0,0.004004004);(193.0,0.008008008);(194.0,0.002002002);(195.0,0.002002002);(206.0,0.001001001);(207.0,0.006006006);(208.0,0.002002002);(209.0,0.002002002);(219.0,0.001001001);(221.0,0.002002002);(222.0,0.001001001);(223.0,0.005005005);(224.0,0.001001001);(232.0,0.001001001);(233.0,0.001001001);(234.0,0.001001001);(235.0,0.001001001);(237.0,0.002002002);(248.0,0.005005005);(249.0,0.002002002);(250.0,0.014014014);(251.0,0.004004004);(252.0,0.001001001);(264.0,0.012012012);(265.0,0.004004004);(266.0,0.002002002);(337.0,0.001001001);(338.0,0.03003003);(339.0,0.012012012);(340.0,0.005005005);(341.0,0.001001001) | |
| GC-MS | GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) | Positive | Not Available | View Spectrum | (60.0,0.016016016);(61.0,0.01001001);(62.0,0.002002002);(63.0,0.005005005);(64.0,0.001001001);(65.0,0.005005005);(66.0,0.001001001);(67.0,0.003003003);(69.0,0.001001001);(70.0,0.009009009);(71.0,0.007007007);(72.0,0.017017017);(73.0,1.0);(74.0,0.0910910911);(75.0,0.035035035);(76.0,0.003003003);(77.0,0.015015015);(78.0,0.008008008);(79.0,0.006006006);(81.0,0.001001001);(82.0,0.004004004);(83.0,0.004004004);(84.0,0.004004004);(85.0,0.008008008);(86.0,0.2772772773);(87.0,0.028028028);(88.0,0.011011011);(89.0,0.015015015);(90.0,0.012012012);(91.0,0.021021021);(92.0,0.002002002);(93.0,0.002002002);(95.0,0.003003003);(97.0,0.001001001);(99.0,0.003003003);(100.0,0.1281281281);(101.0,0.022022022);(102.0,0.022022022);(103.0,0.012012012);(104.0,0.005005005);(105.0,0.012012012);(106.0,0.001001001);(107.0,0.004004004);(109.0,0.002002002);(113.0,0.004004004);(114.0,0.003003003);(115.0,0.008008008);(116.0,0.015015015);(117.0,0.025025025);(118.0,0.005005005);(119.0,0.006006006);(120.0,0.001001001);(121.0,0.006006006);(122.0,0.001001001);(123.0,0.001001001);(125.0,0.001001001);(129.0,0.002002002);(130.0,0.031031031);(131.0,0.022022022);(132.0,0.006006006);(133.0,0.011011011);(134.0,0.003003003);(135.0,0.011011011);(136.0,0.001001001);(137.0,0.001001001);(143.0,0.001001001);(144.0,0.008008008);(145.0,0.006006006);(146.0,0.005005005);(147.0,0.009009009);(148.0,0.003003003);(149.0,0.028028028);(150.0,0.005005005);(151.0,0.005005005);(158.0,0.007007007);(159.0,0.003003003);(160.0,0.003003003);(161.0,0.004004004);(162.0,0.005005005);(163.0,0.012012012);(164.0,0.01001001);(165.0,0.006006006);(166.0,0.001001001);(172.0,0.006006006);(173.0,0.002002002);(174.0,0.6506506507);(175.0,0.1251251251);(176.0,0.0630630631);(177.0,0.013013013);(178.0,0.002002002);(179.0,0.027027027);(180.0,0.005005005);(181.0,0.001001001);(190.0,0.006006006);(191.0,0.002002002);(192.0,0.002002002);(193.0,0.005005005);(194.0,0.001001001);(195.0,0.001001001);(207.0,0.005005005);(208.0,0.001001001);(209.0,0.001001001);(221.0,0.001001001);(223.0,0.003003003);(237.0,0.001001001);(248.0,0.003003003);(249.0,0.001001001);(250.0,0.01001001);(251.0,0.002002002);(252.0,0.001001001);(264.0,0.008008008);(265.0,0.002002002);(266.0,0.001001001);(337.0,0.001001001);(338.0,0.023023023);(339.0,0.008008008);(340.0,0.003003003) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (26.0,1.0);(27.0,4.2);(28.0,5.0);(29.0,0.1);(30.0,99.99);(31.0,2.0);(32.0,1.0);(33.0,0.01);(38.0,1.0);(39.0,6.0);(40.0,1.5);(41.0,0.01);(42.0,1.2);(43.0,2.0);(44.0,1.0);(45.0,0.02);(46.0,0.1);(49.0,1.0);(50.0,3.0);(51.0,0.52);(52.0,3.4);(53.0,3.6);(54.0,1.0);(55.0,0.24);(56.0,1.0);(57.0,0.2);(61.0,1.0);(62.0,0.14);(63.0,3.1);(64.0,1.0);(65.0,3.2);(66.0,0.12);(67.0,1.0);(68.0,0.5);(75.0,1.0);(76.0,0.05);(77.0,13.6);(78.0,3.5);(79.0,4.4);(80.0,0.24);(81.0,1.0);(82.0,0.4);(83.0,0.3);(89.0,0.01);(90.0,1.4);(91.0,3.2);(92.0,1.0);(93.0,0.05);(105.0,1.0);(106.0,0.4);(107.0,22.0);(108.0,4.16);(109.0,4.2);(110.0,1.0);(111.0,0.5);(112.0,0.05);(118.0,0.4);(119.0,1.0);(120.0,2.0);(121.0,0.01);(122.0,0.2);(136.0,1.0);(137.0,5.0);(138.0,0.12);(139.0,0.2);(140.0,0.1) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (86.05,18.564447);(87.05,1.733384);(88.05,0.674359);(89.05,0.215146);(90.05,0.18938);(91.05,0.546784);(92.0,0.047648);(93.0,0.038143);(94.0,0.012215);(95.05,0.062453);(96.1,0.019334);(97.1,0.033896);(98.1,0.02431);(99.15,0.159691);(100.05,9.322874);(101.05,1.103923);(102.05,1.032086);(103.05,0.326946);(104.1,0.141449);(105.05,0.269752);(106.1,0.039842);(107.1,0.080493);(108.1,0.017636);(109.0,0.052057);(110.0,0.01258);(111.0,0.024512);(112.0,0.014723);(113.05,0.136474);(114.1,0.131984);(115.05,0.26603);(116.05,0.537804);(117.1,1.286346);(118.05,0.222265);(119.1,0.273999);(120.0,0.037294);(121.05,0.18303);(122.0,0.025847);(123.0,0.030175);(123.6,0.011932);(124.6,0.766299);(125.55,0.127818);(126.6,0.008494);(127.6,0.013833);(129.15,0.114105);(130.05,1.720157);(131.05,1.45708);(132.1,0.393079);(133.05,0.570851);(134.1,0.118919);(135.05,0.393241);(136.1,0.047204);(137.1,0.044291);(138.1,0.00898);(139.1,0.009303);(140.1,0.003924);(141.1,0.016463);(142.1,0.022287);(143.05,0.046799);(144.1,0.529674);(145.1,0.295598);(146.1,0.304133);(147.1,0.440647);(148.1,0.163331);(149.1,0.6979);(150.1,0.130487);(151.1,0.210414);(152.1,0.024188);(152.7,0.014642);(153.65,0.118069);(154.7,0.025523);(155.7,0.012135);(157.15,0.039842);(158.1,0.806221);(159.15,0.243015);(160.55,0.132914);(161.65,1.732454);(162.55,0.472884);(162.95,0.481379);(164.1,0.304537);(165.1,0.372046);(166.15,0.074506);(167.1,0.023137);(168.1,0.006957);(169.15,0.201596);(170.05,0.056021);(171.1,0.023703);(172.1,0.850432);(173.15,0.745023);(174.15,100.0);(175.15,17.749004);(176.1,8.029895);(177.1,1.333024);(178.15,0.263239);(179.1,2.053211);(180.1,0.343287);(181.05,0.135584);(182.0,0.016463);(183.0,0.0072);(184.0,0.00631);(185.0,0.004166);(186.0,0.005461);(187.0,0.010193);(188.0,0.028759);(189.1,0.038871);(190.05,0.378882);(191.05,0.144442);(192.05,0.187803);(193.05,0.472925);(194.05,0.097602);(195.05,0.1046);(196.1,0.018283);(197.1,0.01537);(198.1,0.001092);(199.1,0.006108);(200.1,0.006391);(201.1,0.007281);(202.1,0.017312);(203.1,0.006876);(204.1,0.039437);(205.1,0.038588);(206.05,0.036646);(207.0,0.404648);(208.0,0.096834);(209.05,0.119364);(210.0,0.023015);(211.0,0.014966);(212.0,0.001982);(213.0,0.00089);(214.0,0.002831);(215.0,0.003074);(216.0,0.004166);(217.0,0.019901);(218.05,0.043725);(219.05,0.071068);(220.15,0.04506);(221.1,0.156657);(222.05,0.051612);(223.1,0.343732);(224.05,0.072322);(225.0,0.021923);(226.0,0.002306);(227.0,0.001335);(229.0,0.001699);(230.0,0.002508);(231.0,0.01893);(232.05,0.060916);(233.1,0.078673);(234.1,0.107391);(235.05,0.067751);(236.15,0.068641);(237.1,0.247262);(238.15,0.081261);(239.1,0.026575);(240.1,0.006067);(241.1,0.00267);(242.1,0.00178);(243.1,0.001213);(244.1,0.001375);(245.1,0.002427);(246.1,0.021519);(247.15,0.044089);(248.1,0.470255);(249.15,0.280066);(250.1,2.101021);(251.15,0.499217);(252.1,0.21102);(253.1,0.042997);(254.1,0.005218);(255.1,0.004045);(256.1,0.002953);(259.1,0.001456);(260.1,0.003843);(261.1,0.008373);(262.1,0.050318);(263.15,0.051774);(264.15,2.047508);(265.15,0.573116);(266.1,0.260084);(267.15,0.059621);(268.2,0.012863);(269.2,0.001901);(270.2,0.002953);(271.2,0.001699);(273.2,0.002346);(274.2,0.004692);(275.2,0.001577);(276.2,0.01169);(277.1,0.010314);(278.1,0.089917);(279.1,0.038871);(280.05,0.059945);(281.1,0.018485);(282.1,0.005744);(283.1,0.003074);(284.1,0.002751);(285.1,0.00449);(286.1,0.002306);(288.1,0.001456);(290.1,0.004247);(291.1,0.009141);(292.1,0.007685);(293.1,0.003074);(294.1,0.005784);(295.1,0.001577);(296.1,0.001901);(297.1,0.001052);(298.1,0.000243);(300.1,0.003074);(301.1,0.003074);(302.1,0.001537);(303.1,0.005339);(304.1,0.001456);(306.1,0.022287);(307.1,0.000769);(308.1,0.023905);(309.1,0.012984);(310.1,0.008899);(311.1,0.007402);(312.1,0.001052);(313.1,0.001335);(314.1,0.002872);(315.1,0.002993);(316.1,0.006714);(317.1,0.003721);(318.1,0.002427);(320.1,0.013874);(321.1,0.007523);(322.2,0.067873);(323.2,0.025402);(324.2,0.012458);(325.2,0.006553);(326.2,0.007038);(327.2,0.002953);(328.2,0.004166);(329.2,0.002184);(330.2,0.001577);(331.2,0.002184);(332.2,0.005137);(334.2,0.007807);(335.2,0.002751);(336.2,0.030903);(337.25,0.135422);(338.2,8.248762);(339.2,2.828408);(340.15,1.278418);(341.15,0.300088);(342.1,0.060916);(343.1,0.007402);(344.1,0.004288);(345.1,0.004611);(346.1,0.000445);(347.1,0.001335);(348.1,0.000769);(350.1,0.000647);(351.25,0.039235);(352.25,0.207906);(353.2,0.069288);(354.2,0.033249);(355.2,0.013105);(356.2,0.000202);(357.2,0.003479);(359.2,0.000971);(360.2,0.002103);(361.2,0.001375);(362.2,0.00089);(363.2,0.001861);(364.2,0.001577);(365.2,0.004611);(367.2,0.001537);(368.2,0.001375);(371.2,0.003276);(372.2,0.003802);(373.2,0.001861);(374.2,0.004288);(375.2,0.001173);(376.2,0.000769);(377.2,0.002548);(379.2,0.00178);(383.2,0.001577);(384.2,0.001456);(385.2,0.000728);(386.2,0.000445);(387.2,0.001375);(389.2,0.001861);(390.2,0.000526);(391.2,0.004571);(392.2,0.002184);(394.2,0.000971);(395.2,0.004368);(396.2,0.001901);(397.2,0.001092);(398.2,0.002346);(399.2,0.005137);(400.2,0.00089);(401.2,0.003479);(403.2,0.001092);(404.2,0.000526);(405.2,0.002953);(406.2,0.002508);(407.2,0.002184);(408.2,0.000526);(409.2,0.003195);(410.2,0.000566);(411.2,0.003964);(412.2,0.000566);(415.2,0.002427);(416.2,0.002751);(417.2,0.000647);(418.2,0.001537);(419.2,0.002548);(420.2,0.00178);(421.2,0.006431);(422.2,0.002993);(423.2,0.002225);(424.2,0.000243);(425.2,0.00449);(426.2,0.005582);(427.2,0.005339);(428.2,0.001092);(430.2,0.0036);(431.2,0.004773);(432.2,0.002184);(433.2,0.000445);(434.2,0.000404);(435.2,0.003276);(436.2,0.00364);(438.2,0.001577);(439.2,0.005865);(440.2,0.001537);(442.2,0.002831);(443.2,0.000849);(444.2,0.000647);(445.2,0.000526);(446.2,0.001982);(449.2,0.000566);(450.2,0.001173);(452.2,0.003479);(454.2,0.001901);(455.2,0.001982);(458.2,0.001092);(459.2,0.001901);(460.2,0.005784);(461.2,0.001173);(462.2,0.000324);(464.2,0.001375);(465.2,0.003519);(468.2,0.000445);(470.2,0.002993);(471.2,0.000566);(472.2,0.003924);(473.2,0.000081);(474.2,0.002508);(475.2,0.004045);(476.2,0.000324);(477.2,0.001335);(478.2,0.000769);(479.2,0.001213);(480.2,0.000769);(481.2,0.000324);(483.2,0.002872);(485.2,0.002508);(486.2,0.001537);(487.2,0.000202);(488.2,0.001577);(489.2,0.000769);(490.2,0.001861);(495.2,0.001213) | |
| GC-MS | GC-EI-TOF | positive | Not Available | View Spectrum | (82.0,0.600601);(83.0,0.4004);(84.0,1.501502);(85.0,1.101101);(86.0,41.741742);(87.0,4.004004);(88.0,1.601602);(89.0,1.901902);(90.0,1.401401);(91.0,2.902903);(92.0,0.3003);(93.0,0.3003);(95.0,0.4004);(96.0,0.1001);(97.0,0.1001);(98.0,0.1001);(99.0,0.500501);(100.0,19.219219);(101.0,3.703704);(102.0,2.902903);(103.0,1.701702);(104.0,0.800801);(105.0,1.601602);(106.0,0.2002);(107.0,0.500501);(109.0,0.3003);(111.0,0.1001);(113.0,0.600601);(114.0,0.500501);(115.0,1.101101);(116.0,2.102102);(117.0,3.503504);(118.0,0.600601);(119.0,0.900901);(120.0,0.1001);(121.0,0.800801);(122.0,0.1001);(123.0,0.2002);(125.0,0.2002);(128.0,0.1001);(129.0,0.3003);(130.0,4.604605);(131.0,3.003003);(132.0,0.800801);(133.0,1.701702);(134.0,0.4004);(135.0,1.501502);(136.0,0.2002);(137.0,0.2002);(143.0,0.2002);(144.0,1.001001);(145.0,0.800801);(146.0,1.301301);(147.0,1.301301);(148.0,0.500501);(149.0,3.503504);(150.0,0.500501);(151.0,0.600601);(158.0,0.900901);(159.0,0.3003);(160.0,0.4004);(161.0,0.500501);(162.0,0.600601);(163.0,1.401401);(164.0,1.001001);(165.0,0.900901);(166.0,0.1001);(169.0,0.1001);(172.0,1.001001);(173.0,0.3003);(174.0,100.0);(175.0,18.218218);(176.0,8.608609);(177.0,1.901902);(178.0,0.4004);(179.0,4.404404);(180.0,0.800801);(181.0,0.2002);(190.0,1.201201);(191.0,0.3003);(192.0,0.4004);(193.0,0.900901);(194.0,0.2002);(195.0,0.2002);(205.0,0.1001);(206.0,0.1001);(207.0,0.800801);(208.0,0.2002);(209.0,0.1001);(221.0,0.2002);(223.0,0.500501);(224.0,0.1001);(232.0,0.1001);(233.0,0.1001);(234.0,0.1001);(237.0,0.2002);(248.0,0.600601);(249.0,0.2002);(250.0,1.701702);(251.0,0.3003);(252.0,0.1001);(264.0,1.201201);(265.0,0.3003);(266.0,0.1001);(337.0,0.2002);(338.0,2.402402);(339.0,0.700701);(340.0,0.2002) | |
| GC-MS | GC-EI-TOF | positive | Not Available | View Spectrum | (85.0,0.900901);(86.0,36.636637);(87.0,3.703704);(88.0,1.501502);(89.0,1.601602);(90.0,1.201201);(91.0,2.302302);(92.0,0.2002);(93.0,0.2002);(95.0,0.3003);(97.0,0.1001);(99.0,0.4004);(100.0,16.316316);(101.0,2.702703);(102.0,4.404404);(103.0,1.501502);(104.0,0.700701);(105.0,1.101101);(106.0,0.2002);(107.0,0.500501);(109.0,0.2002);(113.0,0.4004);(114.0,0.4004);(115.0,0.900901);(116.0,1.701702);(117.0,3.003003);(118.0,0.600601);(119.0,0.800801);(120.0,0.1001);(121.0,0.600601);(122.0,0.1001);(123.0,0.2002);(125.0,0.2002);(128.0,0.1001);(129.0,0.3003);(130.0,3.903904);(131.0,2.702703);(132.0,0.800801);(133.0,1.401401);(134.0,0.4004);(135.0,1.301301);(136.0,0.2002);(137.0,0.2002);(142.0,0.1001);(143.0,0.2002);(144.0,0.900901);(145.0,0.700701);(146.0,0.900901);(147.0,1.101101);(148.0,0.500501);(149.0,3.003003);(150.0,0.600601);(151.0,0.600601);(152.0,0.1001);(158.0,1.001001);(159.0,0.4004);(160.0,0.500501);(161.0,0.600601);(162.0,0.700701);(163.0,1.601602);(164.0,1.301301);(165.0,1.201201);(166.0,0.2002);(169.0,0.1001);(172.0,1.001001);(173.0,0.4004);(174.0,100.0);(175.0,18.718719);(176.0,8.508509);(177.0,1.901902);(178.0,0.4004);(179.0,4.204204);(180.0,1.101101);(181.0,0.3003);(190.0,1.001001);(191.0,0.3003);(192.0,0.4004);(193.0,0.800801);(194.0,0.2002);(195.0,0.2002);(206.0,0.1001);(207.0,0.600601);(208.0,0.2002);(209.0,0.2002);(219.0,0.1001);(221.0,0.2002);(222.0,0.1001);(223.0,0.500501);(224.0,0.1001);(232.0,0.1001);(233.0,0.1001);(234.0,0.1001);(235.0,0.1001);(237.0,0.2002);(248.0,0.500501);(249.0,0.2002);(250.0,1.401401);(251.0,0.4004);(252.0,0.1001);(264.0,1.201201);(265.0,0.4004);(266.0,0.2002);(337.0,0.1001);(338.0,3.003003);(339.0,1.201201);(340.0,0.500501);(341.0,0.1001) | |
| GC-MS | GC-EI-TOF | positive | Not Available | View Spectrum | (60.0,1.601602);(61.0,1.001001);(62.0,0.2002);(63.0,0.500501);(64.0,0.1001);(65.0,0.500501);(66.0,0.1001);(67.0,0.3003);(69.0,0.1001);(70.0,0.900901);(71.0,0.700701);(72.0,1.701702);(73.0,100.0);(74.0,9.109109);(75.0,3.503504);(76.0,0.3003);(77.0,1.501502);(78.0,0.800801);(79.0,0.600601);(81.0,0.1001);(82.0,0.4004);(83.0,0.4004);(84.0,0.4004);(85.0,0.800801);(86.0,27.727728);(87.0,2.802803);(88.0,1.101101);(89.0,1.501502);(90.0,1.201201);(91.0,2.102102);(92.0,0.2002);(93.0,0.2002);(95.0,0.3003);(97.0,0.1001);(99.0,0.3003);(100.0,12.812813);(101.0,2.202202);(102.0,2.202202);(103.0,1.201201);(104.0,0.500501);(105.0,1.201201);(106.0,0.1001);(107.0,0.4004);(109.0,0.2002);(113.0,0.4004);(114.0,0.3003);(115.0,0.800801);(116.0,1.501502);(117.0,2.502503);(118.0,0.500501);(119.0,0.600601);(120.0,0.1001);(121.0,0.600601);(122.0,0.1001);(123.0,0.1001);(125.0,0.1001);(129.0,0.2002);(130.0,3.103103);(131.0,2.202202);(132.0,0.600601);(133.0,1.101101);(134.0,0.3003);(135.0,1.101101);(136.0,0.1001);(137.0,0.1001);(143.0,0.1001);(144.0,0.800801);(145.0,0.600601);(146.0,0.500501);(147.0,0.900901);(148.0,0.3003);(149.0,2.802803);(150.0,0.500501);(151.0,0.500501);(158.0,0.700701);(159.0,0.3003);(160.0,0.3003);(161.0,0.4004);(162.0,0.500501);(163.0,1.201201);(164.0,1.001001);(165.0,0.600601);(166.0,0.1001);(172.0,0.600601);(173.0,0.2002);(174.0,65.065065);(175.0,12.512513);(176.0,6.306306);(177.0,1.301301);(178.0,0.2002);(179.0,2.702703);(180.0,0.500501);(181.0,0.1001);(190.0,0.600601);(191.0,0.2002);(192.0,0.2002);(193.0,0.500501);(194.0,0.1001);(195.0,0.1001);(207.0,0.500501);(208.0,0.1001);(209.0,0.1001);(221.0,0.1001);(223.0,0.3003);(237.0,0.1001);(248.0,0.3003);(249.0,0.1001);(250.0,1.001001);(251.0,0.2002);(252.0,0.1001);(264.0,0.800801);(265.0,0.2002);(266.0,0.1001);(337.0,0.1001);(338.0,2.302302);(339.0,0.800801);(340.0,0.3003) | |
| GC-MS | GC-EI-TOF | positive | Not Available | View Spectrum | (85.0,0.600601);(86.0,41.441441);(87.0,3.103103);(88.0,1.301301);(89.0,1.301301);(90.0,1.101101);(91.0,2.002002);(92.0,0.1001);(93.0,0.1001);(95.0,0.2002);(97.0,0.1001);(99.0,0.4004);(100.0,26.926927);(101.0,2.702703);(102.0,2.202202);(103.0,1.301301);(104.0,0.600601);(105.0,1.301301);(106.0,0.1001);(107.0,0.4004);(109.0,0.2002);(113.0,0.500501);(114.0,0.500501);(115.0,1.001001);(116.0,2.102102);(117.0,3.503504);(118.0,0.600601);(119.0,0.900901);(120.0,0.1001);(121.0,0.900901);(122.0,0.1001);(123.0,0.2002);(125.0,0.3003);(128.0,0.1001);(129.0,0.3003);(130.0,4.904905);(131.0,3.503504);(132.0,1.001001);(133.0,1.801802);(134.0,0.4004);(135.0,1.701702);(136.0,0.2002);(137.0,0.2002);(142.0,0.1001);(143.0,0.2002);(144.0,1.101101);(145.0,0.700701);(146.0,1.001001);(147.0,1.201201);(148.0,0.4004);(149.0,3.103103);(150.0,0.600601);(151.0,0.500501);(152.0,0.1001);(154.0,0.1001);(158.0,0.800801);(159.0,0.3003);(160.0,0.4004);(161.0,0.4004);(162.0,1.001001);(163.0,1.201201);(164.0,0.900901);(165.0,0.700701);(166.0,0.1001);(169.0,0.1001);(172.0,0.800801);(173.0,0.3003);(174.0,100.0);(175.0,25.125125);(176.0,8.108108);(177.0,1.801802);(178.0,0.3003);(179.0,4.004004);(180.0,0.700701);(181.0,0.2002);(190.0,1.101101);(191.0,0.3003);(192.0,0.3003);(193.0,0.900901);(194.0,0.2002);(195.0,0.2002);(205.0,0.1001);(206.0,0.1001);(207.0,1.101101);(208.0,0.2002);(209.0,0.2002);(218.0,0.1001);(219.0,0.1001);(220.0,0.1001);(221.0,0.4004);(222.0,0.1001);(223.0,0.900901);(224.0,0.2002);(232.0,0.1001);(233.0,0.1001);(234.0,0.2002);(235.0,0.1001);(236.0,0.1001);(237.0,0.4004);(238.0,0.1001);(248.0,0.900901);(249.0,0.4004);(250.0,3.003003);(251.0,0.700701);(252.0,0.3003);(264.0,2.802803);(265.0,0.800801);(266.0,0.3003);(278.0,0.1001);(337.0,0.1001);(338.0,6.706707);(339.0,2.502503);(340.0,1.101101);(341.0,0.2002);(352.0,0.1001) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (26.00252462,1.052868466);(28.01817382,5.278845002);(30.03382302,32.73792471);(31.04164762,1.289711644);(32.04947222,1.248336688);(44.04947222,1.008160166);(65.03857442,1.092979076);(77.03857442,1.102837409);(79.01783932,1.809939193);(79.05422362,2.155414673);(80.04947222,1.793512907);(81.03348852,1.523197067);(82.06512142,1.051039606);(94.04131312,3.365801613);(95.04913772,1.213963277);(96.05696232,1.04873281);(97.06478692,0.947622998);(106.0413131,2.746780673);(106.0651214,1.080176675);(107.0491377,10.14191938);(107.072946,0.9464112097);(108.0525356,0.8091474562);(108.0569623,2.731152184);(108.0807706,1.938590962);(109.0647869,2.467865363);(109.0885952,1.053242163);(119.072946,1.255279071);(120.0569623,1.806489715);(121.0647869,2.978093453);(136.0756847,2.237381478);(137.0835093,8.086582912) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (28.01817382,0.8843496114);(30.03382302,3.043009239);(57.01550142,0.9090997568);(59.03115062,1.766336538);(71.03115062,2.631210306);(73.04679982,14.30104995);(74.04204842,1.005388285);(74.04796012,1.22368702);(74.05462442,1.632180513);(75.06244902,2.421071481);(86.04204842,0.9688524035);(88.05769762,1.944852074);(94.04131312,1.247560087);(100.0576976,1.810212578);(102.0733468,14.12053488);(103.0746232,1.424573988);(106.0413131,0.8263789217);(107.0491377,6.523988173);(108.0569623,1.43710558);(109.0647869,1.256128081);(120.0569623,0.953100395);(121.0647869,2.371649763);(136.0756847,2.509382619);(137.0835093,0.659676366);(138.0913339,0.7575659042);(166.1046452,0.926155552);(180.1202944,0.8329794861);(194.0995593,3.97822044);(195.1016861,0.6724194295);(208.1152085,0.8523744905);(209.1230331,1.610915904) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (26.00252462,0.7929454938);(28.01817382,2.8704212);(29.02599842,0.6412985437);(30.03382302,32.18340917);(31.04164762,1.094153334);(32.04947222,1.087980749);(44.04947222,0.6394651003);(80.04947222,1.137605858);(81.03348852,0.6670101233);(82.06512142,0.6666630659);(94.04131312,2.134891596);(95.04913772,0.7700037895);(96.05696232,0.6651998899);(97.06478692,0.6010670286);(106.0413131,1.696524415);(106.0651214,0.6851443937);(107.0491377,13.44461976);(108.0525356,1.072645076);(108.0569623,2.114389798);(108.0807706,1.598281512);(109.0647869,1.716026714);(109.0885952,0.6680601234);(120.0569623,1.175257597);(121.0647869,2.1117366);(135.0678601,0.7441680515);(136.0756847,2.976942451);(137.0835093,4.600900922) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (28.01817382,0.8843496114);(30.03382302,3.043009239);(57.01550142,0.9090997568);(59.03115062,1.766336538);(71.03115062,2.631210306);(73.04679982,14.30104995);(74.04204842,1.005388285);(74.04796012,1.22368702);(74.05462442,1.632180513);(75.06244902,2.421071481);(86.04204842,0.9688524035);(88.05769762,1.944852074);(94.04131312,1.247560087);(100.0576976,1.810212578);(102.0733468,14.12053488);(103.0746232,1.424573988);(106.0413131,0.8263789217);(107.0491377,6.523988173);(108.0569623,1.43710558);(109.0647869,1.256128081);(120.0569623,0.953100395);(121.0647869,2.371649763);(136.0756847,2.509382619);(137.0835093,0.659676366);(138.0913339,0.7575659042);(166.1046452,0.926155552);(180.1202944,0.8329794861);(194.0995593,3.97822044);(195.1016861,0.6724194295);(208.1152085,0.8523744905);(209.1230331,1.610915904) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,0.6929847775);(28.01817382,0.9603060294);(30.03382302,9.217849671);(32.04947222,1.03604595);(42.03382302,0.6551554357);(55.05422362,0.967597698);(56.06204822,0.7733924561);(57.06987282,2.025740514);(59.03115062,1.825114418);(59.08552202,0.6912165533);(73.01041552,0.7340801165);(75.02606472,1.530280082);(80.04947222,1.300630478);(106.0651214,1.026121026);(107.0491377,0.9043124281);(108.0807706,2.208533376);(115.0937474,0.8254179336);(120.0807706,1.042237081);(136.0756847,4.802474542);(137.0835093,3.437570275);(138.0913339,4.455587762);(151.0573631,1.624795186);(163.0573631,1.739785874);(165.0730123,3.31741544);(180.0839101,1.781961395);(194.0995593,5.156726225);(195.1016861,0.871616583);(195.1073839,1.521903762);(196.1152085,1.831429849);(221.1356091,1.174340177);(236.1465069,2.730129226) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (30.03382302,2.126966827);(55.05422362,1.086758573);(56.06204822,0.758408846);(57.01550142,0.9208062343);(57.06987282,2.524754069);(59.03115062,3.591645181);(59.08552202,0.7540129469);(74.04204842,2.017414182);(86.04204842,2.808394947);(88.05769762,6.4495412);(107.0491377,4.607673604);(108.0569623,0.8028448199);(109.0647869,1.241364408);(115.0937474,1.61903812);(120.0569623,0.9293137212);(121.0647869,3.429246807);(136.0756847,3.558741356);(137.0835093,0.7619563629);(138.0913339,1.694063221);(144.1202944,3.220176206);(164.088996,0.7246992783);(166.1046452,1.416360039);(168.1202944,0.7762644163);(180.0839101,1.417262072);(193.0917347,0.7096333418);(194.0995593,6.044480227);(195.1016861,1.021669364);(195.1073839,1.211503235);(196.1152085,2.423571111);(235.1386823,0.7255511869);(236.1465069,2.711359106) | |
| LC-MS/MS | Quattro_QQQ | Positive | low | View Spectrum | (93.088,2.941);(120.987,100.0);(137.967,5.417) | |
| LC-MS/MS | Quattro_QQQ | Positive | med | View Spectrum | (77.087,100.0);(91.051,34.954);(93.096,15.972);(102.954,35.648);(120.924,18.287) | |
| LC-MS/MS | Quattro_QQQ | Positive | high | View Spectrum | (51.223,27.558);(65.17,16.628);(77.08,100.0);(91.035,14.651);(93.993,4.302);(102.954,4.738);(120.987,4.302) | |
| LC-MS/MS | EI-B (Unknown) | Positive | Not Available | View Spectrum | (26.0,0.01001001);(27.0,0.042042042);(28.0,0.0500500501);(29.0,0.001001001);(30.0,1.0);(31.0,0.02002002);(32.0,0.01001001);(33.0,0.0);(38.0,0.01001001);(39.0,0.0600600601);(40.0,0.015015015);(41.0,0.0);(42.0,0.012012012);(43.0,0.02002002);(44.0,0.01001001);(45.0,0.0);(46.0,0.001001001);(49.0,0.01001001);(50.0,0.03003003);(51.0,0.005005005);(52.0,0.034034034);(53.0,0.036036036);(54.0,0.01001001);(55.0,0.002002002);(56.0,0.01001001);(57.0,0.002002002);(61.0,0.01001001);(62.0,0.001001001);(63.0,0.031031031);(64.0,0.01001001);(65.0,0.032032032);(66.0,0.001001001);(67.0,0.01001001);(68.0,0.005005005);(75.0,0.01001001);(76.0,0.001001001);(77.0,0.1361361361);(78.0,0.035035035);(79.0,0.044044044);(80.0,0.002002002);(81.0,0.01001001);(82.0,0.004004004);(83.0,0.003003003);(89.0,0.0);(90.0,0.014014014);(91.0,0.032032032);(92.0,0.01001001);(93.0,0.001001001);(105.0,0.01001001);(106.0,0.004004004);(107.0,0.2202202202);(108.0,0.042042042);(109.0,0.042042042);(110.0,0.01001001);(111.0,0.005005005);(112.0,0.001001001);(118.0,0.004004004);(119.0,0.01001001);(120.0,0.02002002);(121.0,0.0);(122.0,0.002002002);(136.0,0.01001001);(137.0,0.0500500501);(138.0,0.001001001);(139.0,0.002002002);(140.0,0.001001001) | |
| LC-MS/MS | LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) | Positive | Not Available | View Spectrum | (103.05404,0.003003003);(104.052614,0.001001001);(118.064968,0.001001001);(118.086294,0.001001001);(120.936851,0.001001001);(120.995153,0.001001001);(121.041673,0.003003003);(121.056264,0.001001001);(121.05727,0.001001001);(121.058276,0.001001001);(121.059283,0.001001001);(121.060792,0.003003003);(121.061547,0.002002002);(121.062554,0.005005005);(121.064566,0.4934934935);(121.066831,0.006006006);(121.068089,0.002002002);(121.069095,0.003003003);(121.07136,0.001001001);(121.072618,0.001001001);(121.073373,0.001001001);(121.077148,0.001001001);(121.087717,0.003003003);(121.107351,0.001001001);(121.134291,0.001001001);(121.192736,0.001001001);(122.067876,0.04004004);(123.071073,0.001001001);(133.031662,0.006006006);(133.071956,0.002002002);(137.621658,0.001001001);(137.935376,0.001001001);(138.006393,0.001001001);(138.010068,0.001001001);(138.039165,0.001001001);(138.063063,0.005005005);(138.066433,0.001001001);(138.071949,0.001001001);(138.073175,0.001001001);(138.075933,0.001001001);(138.077159,0.001001001);(138.078078,0.001001001);(138.078998,0.001001001);(138.079917,0.001001001);(138.080837,0.002002002);(138.083288,0.002002002);(138.084514,0.001001001);(138.086353,0.005005005);(138.087579,0.003003003);(138.088499,0.009009009);(138.091257,1.0);(138.093709,0.011011011);(138.095242,0.004004004);(138.096468,0.006006006);(138.097388,0.001001001);(138.099227,0.002002002);(138.10076,0.001001001);(138.101986,0.002002002);(138.103825,0.001001001);(138.106278,0.001001001);(138.10873,0.001001001);(138.109956,0.001001001);(138.112409,0.001001001);(138.115475,0.001001001);(138.119461,0.005005005);(138.143072,0.001001001);(138.172212,0.001001001);(138.175893,0.002002002);(138.247096,0.001001001);(138.562956,0.001001001);(139.049463,0.001001001);(139.087875,0.001001001);(139.091593,0.001001001);(139.094072,0.0710710711);(139.09686,0.001001001);(140.094694,0.001001001);(140.097199,0.001001001);(149.022904,0.001001001);(150.026151,0.001001001);(150.052534,0.001001001);(150.053923,0.001001001);(150.055311,0.001001001);(150.058089,0.1301301301);(150.060867,0.001001001);(150.063992,0.001001001);(150.090037,0.001001001);(151.061304,0.005005005);(152.053716,0.003003003);(158.002177,0.001001001);(162.075627,0.001001001);(163.132278,0.001001001);(171.148702,0.01001001);(172.97669,0.001001001);(174.12715,0.004004004);(182.984328,0.001001001);(187.125577,0.001001001);(194.117473,0.011011011);(199.179842,0.001001001);(203.222581,0.001001001);(224.127351,0.002002002);(270.154858,0.003003003);(282.179996,0.002002002);(286.120876,0.001001001);(288.179628,0.001001001);(300.21553,0.001001001);(308.231829,0.003003003);(370.256959,0.001001001);(391.282894,0.007007007);(392.286254,0.001001001);(414.282608,0.001001001);(422.139636,0.001001001);(528.367912,0.036036036);(529.369538,0.009009009);(530.371708,0.001001001) | |
| LC-MS/MS | LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) | Positive | Not Available | View Spectrum | (54.93729,0.007007007);(76.959274,0.018018018);(78.949219,0.005005005);(91.030197,0.1031031031);(93.076035,1.0);(103.102295,0.1041041041) | |
| LC-MS/MS | LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) | Positive | Not Available | View Spectrum | (121.031403,1.0) | |
| LC-MS/MS | LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) | Positive | Not Available | View Spectrum | (55.968235,0.018018018);(74.088982,0.001001001);(102.133102,0.018018018);(103.974808,0.4104104104);(132.951889,1.0) | |
| LC-MS/MS | LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) | Positive | Not Available | View Spectrum | (100.111848,0.001001001);(103.05404,0.005005005);(118.064968,0.001001001);(120.936098,0.001001001);(120.994901,0.001001001);(121.021805,0.001001001);(121.041422,0.003003003);(121.053245,0.001001001);(121.056012,0.001001001);(121.056767,0.001001001);(121.05727,0.001001001);(121.058025,0.001001001);(121.05878,0.001001001);(121.060038,0.002002002);(121.061296,0.001001001);(121.062554,0.006006006);(121.064566,0.5265265265);(121.066579,0.008008008);(121.068089,0.001001001);(121.069095,0.003003003);(121.070102,0.001001001);(121.071108,0.001001001);(121.071863,0.001001001);(121.073121,0.001001001);(121.073876,0.001001001);(121.075638,0.001001001);(121.076393,0.001001001);(121.087717,0.002002002);(121.107603,0.001001001);(121.134291,0.001001001);(121.193492,0.001001001);(122.065838,0.001001001);(122.067876,0.043043043);(122.069914,0.001001001);(135.087701,0.001001001);(137.621353,0.001001001);(137.934458,0.001001001);(138.006393,0.002002002);(138.010068,0.001001001);(138.038859,0.001001001);(138.062756,0.004004004);(138.066127,0.001001001);(138.068578,0.001001001);(138.074707,0.001001001);(138.07532,0.001001001);(138.077159,0.001001001);(138.078078,0.001001001);(138.078998,0.001001001);(138.08053,0.002002002);(138.08145,0.002002002);(138.082062,0.001001001);(138.082982,0.002002002);(138.083901,0.002002002);(138.085434,0.005005005);(138.086966,0.002002002);(138.088499,0.011011011);(138.090951,1.0);(138.093403,0.014014014);(138.095242,0.002002002);(138.096468,0.005005005);(138.097694,0.001001001);(138.09892,0.002002002);(138.100147,0.001001001);(138.101373,0.002002002);(138.102292,0.001001001);(138.103825,0.001001001);(138.104438,0.001001001);(138.105358,0.001001001);(138.106278,0.001001001);(138.107197,0.001001001);(138.108117,0.001001001);(138.113022,0.001001001);(138.115781,0.001001001);(138.119461,0.005005005);(138.143379,0.001001001);(138.172212,0.001001001);(138.175893,0.002002002);(138.248018,0.001001001);(138.562956,0.001001001);(139.091283,0.001001001);(139.094072,0.0740740741);(139.09655,0.001001001);(140.096886,0.001001001);(141.195794,0.001001001);(141.958171,0.001001001);(158.002552,0.001001001);(171.148702,0.009009009);(172.976261,0.001001001);(174.12715,0.003003003);(179.047813,0.001001001);(182.984328,0.002002002);(187.125577,0.001001001);(189.122803,0.003003003);(194.116962,0.008008008);(199.179311,0.001001001);(242.561077,0.003003003);(282.179996,0.001001001);(290.079557,0.001001001);(300.21553,0.001001001);(307.073946,0.001001001);(307.083094,0.1501501502);(307.091226,0.002002002);(307.176627,0.001001001);(307.58481,0.037037037);(307.99585,0.001001001);(308.071415,0.001001001);(308.08265,0.003003003);(308.0898,0.2182182182);(308.097972,0.002002002);(308.102058,0.001001001);(308.108187,0.001001001);(308.184816,0.001001001);(308.231829,0.002002002);(308.5817,0.001001001);(309.086069,0.001001001);(309.093254,0.016016016);(310.085115,0.004004004);(310.092334,0.001001001);(311.087975,0.001001001);(314.089118,0.001001001);(391.282894,0.004004004);(392.284786,0.001001001);(414.282608,0.001001001);(484.113777,0.001001001);(484.55268,0.001001001);(528.365618,0.008008008);(529.367237,0.001001001);(613.157071,0.018018018);(614.159174,0.002002002);(615.152208,0.001001001);(615.1695,0.002002002);(920.24318,0.001001001) | |
| LC-MS/MS | LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) | Positive | Not Available | View Spectrum | (52.889317,0.001001001);(54.479389,0.001001001);(76.956604,0.017017017);(78.9757,0.004004004);(91.028076,0.1081081081);(92.977661,1.0);(95.090897,0.001001001);(103.084686,0.1041041041);(104.079971,0.001001001);(117.960281,0.001001001) | |
| LC-MS/MS | LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) | Positive | Not Available | View Spectrum | (120.95549,1.0) | |
| LC-MS/MS | LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) | Positive | Not Available | View Spectrum | (116.04747,0.019019019);(130.065613,0.0690690691);(131.147842,0.006006006);(132.111328,0.001001001);(144.091675,0.037037037);(145.191193,0.001001001);(146.100845,0.001001001);(162.032486,0.2952952953);(171.215302,0.003003003);(177.035675,0.001001001);(179.031662,1.0);(180.089813,0.001001001);(199.043121,0.001001001);(205.076141,0.001001001);(215.020294,0.008008008);(231.24176,0.002002002);(233.01358,0.1781781782);(234.078979,0.001001001);(234.940918,0.001001001);(238.088684,0.001001001);(238.708099,0.001001001);(242.861633,0.021021021);(243.77951,0.007007007);(245.168579,0.012012012);(246.983032,0.001001001);(256.193817,0.001001001);(257.171509,0.001001001);(260.721069,0.002002002);(261.651855,0.001001001);(267.400452,0.002002002);(269.702271,0.011011011);(270.490906,0.014014014);(272.133179,0.013013013);(273.104706,0.001001001);(275.66922,0.019019019);(276.440216,0.02002002);(279.134613,0.002002002);(290.176758,0.0600600601);(291.262665,0.018018018);(298.880188,0.0670670671);(299.641693,0.016016016);(332.30069,0.001001001);(355.153442,0.0620620621);(356.144348,0.022022022);(357.123932,0.019019019);(381.005341,0.003003003);(382.093903,0.001001001);(383.013306,0.001001001);(409.258026,0.01001001);(410.235474,0.005005005);(411.276642,0.004004004);(466.138824,0.002002002);(467.115753,0.001001001);(468.146149,0.001001001);(468.922668,0.001001001);(484.127045,0.03003003);(485.247772,0.02002002);(486.307281,0.01001001);(520.332703,0.001001001);(538.260254,0.006006006);(539.196594,0.005005005);(540.126892,0.003003003) | |
| LC-MS/MS | LC-ESI-QQ (API3000, Applied Biosystems) | Positive | Not Available | View Spectrum | (58.7,0.001001001);(61.0,0.001001001);(73.2,0.001001001);(77.0,0.001001001);(77.9,0.029029029);(79.8,0.001001001);(83.3,0.001001001);(84.7,0.001001001);(88.1,0.001001001);(89.4,0.001001001);(90.9,0.001001001);(93.1,0.003003003);(95.4,0.001001001);(96.6,0.001001001);(99.6,0.001001001);(100.5,0.001001001);(102.8,0.004004004);(106.0,0.001001001);(108.0,0.001001001);(121.0,1.0);(138.2,0.3583583584) | |
| LC-MS/MS | LC-ESI-QQ (API3000, Applied Biosystems) | Positive | Not Available | View Spectrum | (44.6,0.001001001);(54.8,0.001001001);(59.2,0.003003003);(61.2,0.001001001);(61.8,0.001001001);(69.6,0.001001001);(73.1,0.001001001);(77.1,0.023023023);(78.9,0.001001001);(82.5,0.001001001);(89.0,0.001001001);(91.1,0.0520520521);(93.0,0.0980980981);(94.1,0.001001001);(95.0,0.004004004);(96.7,0.001001001);(102.0,0.001001001);(102.9,0.0660660661);(106.3,0.001001001);(107.8,0.001001001);(111.3,0.001001001);(119.4,0.001001001);(121.0,1.0);(123.4,0.001001001);(138.2,0.002002002) | |
| LC-MS/MS | LC-ESI-QQ (API3000, Applied Biosystems) | Positive | Not Available | View Spectrum | (41.3,0.001001001);(43.0,0.002002002);(44.9,0.002002002);(51.1,0.001001001);(55.2,0.007007007);(59.2,0.003003003);(64.9,0.01001001);(71.1,0.001001001);(77.1,1.0);(78.0,0.007007007);(79.0,0.007007007);(80.3,0.001001001);(80.9,0.002002002);(85.0,0.001001001);(88.7,0.001001001);(91.0,0.7557557558);(93.0,0.3793793794);(94.0,0.007007007);(95.0,0.0890890891);(98.6,0.001001001);(101.9,0.029029029);(102.9,0.8488488488);(105.1,0.004004004);(106.1,0.001001001);(109.0,0.001001001);(111.2,0.002002002);(112.7,0.001001001);(118.2,0.001001001);(119.1,0.005005005);(119.9,0.007007007);(121.3,0.4974974975);(122.9,0.001001001) | |
| LC-MS/MS | LC-ESI-QQ (API3000, Applied Biosystems) | Positive | Not Available | View Spectrum | (39.2,0.001001001);(41.0,0.002002002);(43.0,0.001001001);(44.3,0.001001001);(51.1,0.014014014);(53.1,0.002002002);(55.0,0.003003003);(56.8,0.001001001);(62.9,0.001001001);(65.1,0.044044044);(66.1,0.002002002);(66.8,0.002002002);(70.5,0.001001001);(72.5,0.001001001);(74.9,0.001001001);(77.0,1.0);(78.2,0.014014014);(78.9,0.002002002);(80.8,0.002002002);(82.9,0.001001001);(90.0,0.001001001);(91.0,0.2782782783);(93.2,0.027027027);(94.3,0.025025025);(95.0,0.0610610611);(101.0,0.001001001);(102.0,0.021021021);(103.2,0.1691691692);(105.2,0.002002002);(111.3,0.002002002);(118.9,0.002002002);(119.9,0.003003003);(121.3,0.014014014);(129.0,0.001001001) | |
| LC-MS/MS | LC-ESI-QQ (API3000, Applied Biosystems) | Positive | Not Available | View Spectrum | (39.2,0.006006006);(41.2,0.006006006);(51.1,0.1261261261);(53.1,0.007007007);(55.0,0.005005005);(63.0,0.006006006);(65.1,0.1211211211);(66.1,0.016016016);(67.0,0.004004004);(75.0,0.004004004);(75.9,0.004004004);(77.0,1.0);(78.1,0.033033033);(79.1,0.001001001);(81.0,0.003003003);(91.0,0.1711711712);(93.0,0.002002002);(93.8,0.009009009);(94.1,0.02002002);(95.2,0.035035035);(101.2,0.002002002);(102.3,0.023023023);(103.1,0.028028028);(105.1,0.001001001);(119.4,0.003003003) | |
| LC-MS/MS | LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) | Positive | Not Available | View Spectrum | (77.0385,0.2542542543);(91.0542,0.1671671672);(93.0698,0.1631631632);(103.0541,0.1991991992);(121.0633,1.0);(138.0919,0.016016016) | |
| LC-MS/MS | Not Available | negative | Not Available | View Spectrum | (59.64365,0.315);(62.434879,0.318027);(69.149986,0.343086);(70.533775,0.335762);(72.108589,1.43407);(80.747986,0.330561);(91.054062,0.372459);(93.033157,6.307854);(94.979225,2.157223);(103.320755,0.406241);(103.519844,0.366827);(106.041016,37.922922);(106.303757,0.394437);(107.043358,0.671071);(107.049507,0.819229);(108.020325,12.554274);(108.044319,0.436285);(109.028183,1.610905);(109.039429,0.455009);(109.940765,2.196576);(116.651146,0.3489);(118.02874,0.832995);(129.904694,0.324141);(135.043488,3.790187);(135.893692,3.940306);(135.943878,1.907963);(135.969681,1.450416);(136.015686,3.732933);(136.038849,2.532822);(136.047653,1.743256);(136.075577,100.0);(136.890396,13.021747);(137.023132,4.530778);(137.034439,7.891684);(137.05899,0.392137);(137.079224,4.993594);(138.031006,1.428195) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (121.0648,100.0);(122.0682,8.943515);(123.0699,1.046025);(138.0912,3.90625) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (121.0645,100.0);(122.0684,9.116475) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (121.0647,100.0) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (121.065,100.0);(138.091,51.02288) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (77.039,2.02355);(91.054,3.96823);(93.07,11.04054);(95.049,0.56338);(103.054,5.48934);(121.065,100.0) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (51.025,1.58014);(53.04,0.90389);(55.019,2.00208);(65.039,2.14495);(77.038,100.0);(78.045,0.92103);(79.053,0.60481);(91.054,66.5057);(93.07,42.4303);(94.041,1.01056);(95.05,22.86958);(102.047,2.13733);(103.054,85.93022);(105.046,6.38817);(119.049,0.56291);(121.065,59.41843) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (39.023,0.38847);(51.025,12.36793);(53.041,1.6379);(55.019,1.08476);(65.039,7.96906);(66.046,0.49399);(77.039,100.0);(78.046,2.18499);(91.054,27.49819);(93.07,3.05334);(94.041,3.1555);(95.05,18.47259);(102.047,2.16684);(103.056,20.11049);(105.046,5.23295);(119.049,0.36293);(121.065,1.79652) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (39.023,2.19917);(41.039,0.96903);(50.017,2.19104);(51.025,60.73182);(52.032,0.53383);(53.04,2.63204);(55.019,1.4193);(63.024,1.02589);(65.039,19.3457);(66.048,2.98367);(67.056,0.30521);(75.023,0.92261);(77.039,100.0);(78.047,3.73568);(81.034,0.37136);(91.054,17.14422);(94.041,4.78594);(95.05,14.53075);(102.048,2.49742);(103.054,3.60454);(105.046,4.1349) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (103.054,0.2002);(121.063,100.0);(122.067,8.20821);(138.089,0.2002) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (103.052,0.6006);(119.046,0.4004);(120.055,0.1001);(121.064,100.0);(122.067,8.70871) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (102.042,0.1001);(103.05,2.2022);(104.063,0.1001);(119.049,1.2012);(120.057,1.1011);(121.063,100.0);(121.784,0.1001);(121.813,0.1001);(122.067,8.70871);(134.937,0.3003);(152.955,0.1001);(159.871,0.1001);(232.958,0.2002);(422.495,0.1001);(439.515,0.1001);(582.782,0.1001);(935.095,0.1001) | |
| LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (58.7,0.016351);(61.0,0.034336);(73.2,0.00981);(77.0,0.047417);(77.9,2.9431);(79.8,0.019621);(83.3,0.022891);(84.7,0.00654);(88.1,0.039241);(89.4,0.080118);(90.9,0.117724);(93.1,0.318836);(95.4,0.019621);(96.6,0.011445);(99.6,0.076848);(100.5,0.00654);(102.8,0.367888);(106.0,0.086658);(108.0,0.027796);(121.0,100.0);(138.2,35.815893) | |
| LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (44.6,0.03421);(54.8,0.038771);(59.2,0.266837);(61.2,0.031929);(61.8,0.027368);(69.6,0.059297);(73.1,0.009123);(77.1,2.317148);(78.9,0.114033);(82.5,0.009123);(89.0,0.118594);(91.1,5.197619);(93.0,9.834196);(94.1,0.03421);(95.0,0.447009);(96.7,0.009123);(102.0,0.072981);(102.9,6.625311);(106.3,0.022807);(107.8,0.009123);(111.3,0.020526);(119.4,0.043332);(121.0,100.0);(123.4,0.018245);(138.2,0.202979) | |
| LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (41.3,0.035233);(43.0,0.158548);(44.9,0.20259);(51.1,0.096891);(55.2,0.660618);(59.2,0.308289);(64.9,0.986523);(71.1,0.061658);(77.1,100.0);(78.0,0.722276);(79.0,0.739893);(80.3,0.035233);(80.9,0.167357);(85.0,0.079274);(88.7,0.026425);(91.0,75.548313);(93.0,37.910684);(94.0,0.70466);(95.0,8.905135);(98.6,0.035233);(101.9,2.950762);(102.9,84.893861);(105.1,0.440412);(106.1,0.088082);(109.0,0.052849);(111.2,0.220206);(112.7,0.026425);(118.2,0.035233);(119.1,0.528495);(119.9,0.731084);(121.3,49.713732);(122.9,0.026425) | |
| LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (39.2,0.086968);(41.0,0.194006);(43.0,0.113728);(44.3,0.040139);(51.1,1.41825);(53.1,0.194006);(55.0,0.341183);(56.8,0.02007);(62.9,0.040139);(65.1,4.408617);(66.1,0.234145);(66.8,0.167246);(70.5,0.040139);(72.5,0.02007);(74.9,0.073588);(77.0,100.0);(78.2,1.371421);(78.9,0.173936);(80.8,0.194006);(82.9,0.033449);(90.0,0.033449);(91.0,27.84319);(93.2,2.742842);(94.3,2.468558);(95.0,6.074391);(101.0,0.127107);(102.0,2.107305);(103.2,16.878512);(105.2,0.194006);(111.3,0.160557);(118.9,0.234145);(119.9,0.307733);(121.3,1.445009);(129.0,0.01338) | |
| LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (39.2,0.647788);(41.2,0.647788);(51.1,12.622617);(53.1,0.740329);(55.0,0.536739);(63.0,0.62928);(65.1,12.159911);(66.1,1.5732);(67.0,0.351656);(75.0,0.425689);(75.9,0.351656);(77.0,100.0);(78.1,3.294466);(79.1,0.148066);(81.0,0.259115);(91.0,17.083102);(93.0,0.222099);(93.8,0.888395);(94.1,1.980381);(95.2,3.479548);(101.2,0.166574);(102.3,2.276513);(103.1,2.850268);(105.1,0.129558);(119.4,0.259115) | |
| LC-MS/MS | LC-ESI-ITFT | positive | Not Available | View Spectrum | (50.518665,0.783304);(50.701893,0.739199);(52.910809,0.954366);(54.207413,1.101498);(63.042004,0.816918);(65.256874,0.795591);(78.648445,0.859191);(83.580536,0.961892);(86.779594,0.924315);(90.991165,0.823909);(93.002205,0.946302);(96.41893,0.842329);(96.960663,2.283326);(100.724876,0.762317);(114.727509,0.830994);(120.044235,100.0);(123.265991,0.725713);(124.966591,1.526321);(139.568161,0.82955);(144.080475,0.828671);(152.449646,0.87834);(154.387085,0.863449);(168.427841,0.839582);(172.450455,0.834539);(188.437393,1.084813) | |
| LC-MS/MS | LC-ESI-ITFT | positive | Not Available | View Spectrum | (50.049225,0.698941);(53.305023,0.536326);(59.492592,0.573078);(60.199429,0.593086);(63.67799,0.629723);(64.136902,0.60418);(65.189117,0.627107);(66.757919,0.604567);(78.773384,0.597571);(84.327919,0.517164);(95.477295,0.57063);(96.072968,0.532258);(96.960785,1.130416);(100.605736,0.595946);(119.897774,0.614426);(120.044197,100.0);(122.887665,0.756879);(131.68718,0.715028);(163.372711,0.659173);(167.349869,0.525922) | |
| LC-MS/MS | LC-ESI-ITFT | positive | Not Available | View Spectrum | (53.694462,0.611163);(57.889111,0.556393);(65.245659,0.612644);(66.157784,0.537329);(67.461014,0.554153);(69.602898,0.506588);(77.219337,0.50487);(91.066689,0.643661);(92.039513,0.570618);(96.960655,1.292741);(99.719177,0.571486);(101.260651,0.500268);(102.279175,0.586937);(110.984009,0.627295);(116.405701,0.538106);(120.044182,100.0);(122.743988,0.561666);(123.825714,0.578935);(130.904556,0.555192);(141.650177,0.76839) | |
| LC-MS/MS | LC-ESI-ITFT | positive | Not Available | View Spectrum | (51.057686,0.496036);(53.193432,0.426928);(57.358028,0.496967);(60.602314,0.460508);(62.626198,0.474879);(64.290359,0.558911);(67.67778,0.446652);(68.476768,0.480788);(68.879524,0.491697);(74.001465,0.494854);(80.897873,0.578759);(86.697899,0.45726);(88.204239,0.441717);(90.921722,0.457436);(92.947548,0.458597);(95.531097,0.456593);(96.960838,0.926658);(98.41317,0.456944);(102.386971,0.442219);(109.813461,0.554698);(117.218575,0.519351);(119.898506,0.591422);(120.044189,100.0);(124.967888,0.598871);(130.024109,0.443673);(141.286453,0.560235);(154.837265,0.538008);(155.500778,0.436344);(159.53299,0.462141);(163.757767,0.449916);(189.0728,0.464357);(194.767166,0.681569);(198.466385,0.417273) | |
| LC-MS/MS | LC-ESI-ITFT | positive | Not Available | View Spectrum | (54.93729,0.654633);(76.959274,1.761164);(78.949219,0.524003);(91.030197,10.359988);(93.076035,100.0);(103.102295,10.457659) | |
| LC-MS/MS | LC-ESI-ITFT | positive | Not Available | View Spectrum | (121.031403,100.0) | |
| LC-MS/MS | LC-ESI-ITFT | positive | Not Available | View Spectrum | (55.968235,1.830218);(74.088982,0.084481);(102.133102,1.823424);(103.974808,41.054847);(132.951889,100.0) | |
| LC-MS/MS | LC-ESI-ITFT | positive | Not Available | View Spectrum | (52.889317,0.126159);(54.479389,0.065147);(76.956604,1.693838);(78.9757,0.401634);(91.028076,10.782243);(92.977661,100.0);(95.090897,0.108089);(103.084686,10.41166);(104.079971,0.131409);(117.960281,0.09361) | |
| LC-MS/MS | LC-ESI-ITFT | positive | Not Available | View Spectrum | (120.95549,100.0) | |
| LC-MS/MS | LC-ESI-ITFT | positive | Not Available | View Spectrum | (116.04747,1.934586);(130.065613,6.868729);(131.147842,0.624947);(132.111328,0.098021);(144.091675,3.685003);(145.191193,0.078894);(146.100845,0.122393);(162.032486,29.504635);(171.215302,0.274369);(177.035675,0.089112);(179.031662,100.0);(180.089813,0.058294);(199.043121,0.085612);(205.076141,0.130304);(215.020294,0.81421);(231.24176,0.211391);(233.01358,17.865376);(234.078979,0.064182);(234.940918,0.056603);(238.088684,0.061638);(238.708099,0.074907);(242.861633,2.109191);(243.77951,0.691646);(245.168579,1.171766);(246.983032,0.110135);(256.193817,0.051792);(257.171509,0.132149);(260.721069,0.18176);(261.651855,0.135352);(267.400452,0.197621);(269.702271,1.092412);(270.490906,1.371619);(272.133179,1.252654);(273.104706,0.069296);(275.66922,1.924665);(276.440216,2.035815);(279.134613,0.223371);(290.176758,5.981998);(291.262665,1.826529);(298.880188,6.748921);(299.641693,1.597362);(332.30069,0.053571);(355.153442,6.252162);(356.144348,2.160775);(357.123932,1.899471);(381.005341,0.272364);(382.093903,0.068219);(383.013306,0.105131);(409.258026,0.981644);(410.235474,0.472293);(411.276642,0.40217);(466.138824,0.239739);(467.115753,0.134835);(468.146149,0.080694);(468.922668,0.060009);(484.127045,2.981962);(485.247772,1.970433);(486.307281,0.960984);(520.332703,0.052713);(538.260254,0.594185);(539.196594,0.525542);(540.126892,0.267875) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (77.0385,25.466284);(91.0542,16.704926);(93.0698,16.293639);(103.0541,19.909134);(121.0633,100.0);(138.0919,1.599713) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (121.0662,100.0);(138.0933,6.79306) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (77.0394,30.56096);(91.0554,37.18947);(93.0713,41.86606);(95.0502,11.28792);(103.0556,55.3921);(121.0658,100.0) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (51.0235,2.31013);(65.0384,7.14884);(77.0388,100.0);(78.046,2.2305);(91.0546,37.33156);(93.0702,4.67436);(94.0417,4.76419);(95.0496,33.51368);(102.0476,3.67599);(103.0548,28.77705);(118.0655,1.84463);(121.0644,2.79808) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (51.0234,12.00718);(65.0379,20.8648);(66.0454,4.34668);(75.0232,1.4054);(77.0387,100.0);(78.0455,4.52417);(91.0544,22.71526);(94.0419,7.59819);(95.0494,24.56571);(102.0461,3.59328);(103.0541,3.79343);(118.0642,1.85631);(119.0491,1.07647) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (50.0156,1.06523);(51.0234,39.85418);(52.0316,1.25249);(53.0398,1.42824);(55.0172,1.76285);(62.0133,1.01688);(63.0227,4.96546);(65.0379,46.46201);(66.0457,10.95165);(74.015,5.70376);(75.0232,8.14275);(76.0299,3.82502);(77.0389,100.0);(78.0469,5.60476);(79.0203,1.68227);(89.0399,1.20338);(91.0547,18.96393);(93.0324,1.69378);(94.0427,8.92556);(95.0495,21.88795);(102.0465,5.52417);(103.0541,1.08135);(118.0649,1.66078) | |
| LC-MS/MS | Not Available | positive | Not Available | View Spectrum | (51.247025,0.168024);(52.914299,0.135556);(56.732117,0.134157);(59.96489,0.15023);(63.141228,0.127217);(73.370995,0.288902);(91.054527,0.624858);(93.070206,2.085987);(98.545853,0.134327);(101.933083,0.138202);(103.054405,0.755321);(119.341194,0.127492);(120.588936,0.154745);(121.064865,100.0);(121.109756,0.182576);(122.068115,2.389786);(136.61554,0.148855);(138.017075,1.344907);(138.090973,0.615338);(138.414719,0.174326);(140.241501,0.150731);(159.604767,0.139516) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (121.0633,100.0);(122.0666,8.7);(138.0889,2.9) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (103.05,2.2);(119.049,1.2);(120.057,1.1);(121.063,100.0);(122.067,8.71) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (121.0634,100.0);(122.0667,9.31) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (121.0662,100.0);(138.0933,6.79) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (50.0156,1.07);(51.0234,39.85);(52.0316,1.25);(53.0398,1.43);(55.0172,1.76);(62.0133,1.02);(63.0227,4.97);(65.0379,46.46);(66.0457,10.95);(74.015,5.7);(75.0232,8.14);(76.0299,3.83);(77.0389,100.0);(78.0469,5.6);(79.0203,1.68);(89.0399,1.2);(91.0547,18.96);(93.0324,1.69);(94.0427,8.93);(95.0495,21.89);(102.0465,5.52);(103.0541,1.08);(118.0649,1.66) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (51.0234,12.01);(65.0379,20.86);(66.0454,4.35);(75.0232,1.41);(77.0387,100.0);(78.0455,4.52);(91.0544,22.72);(94.0419,7.6);(95.0494,24.57);(102.0461,3.59);(103.0541,3.79);(118.0642,1.86);(119.0491,1.08) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (77.0394,30.56);(91.0554,37.19);(93.0713,41.87);(95.0502,11.29);(103.0556,55.39);(121.0658,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (51.03207,1.5);(55.01769,3.6);(77.03851,78.7);(91.05279,74.6);(93.06892,57.6);(94.05861,1.1);(97.07554,2.2);(102.05721,2.9);(103.05418,98.9);(105.05559,1.2);(121.06291,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (77.03802,4.9);(91.05319,3.3);(93.06884,5.4);(103.05226,5.6);(121.06257,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (51.0235,2.31);(65.0384,7.15);(77.0388,100.0);(78.046,2.23);(91.0546,37.33);(93.0702,4.67);(94.0417,4.76);(95.0496,33.51);(102.0476,3.68);(103.0548,28.78);(118.0655,1.84);(121.0644,2.8) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (96.9608,1.13);(120.0442,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (121.0648,100.0);(122.0682,8.94);(123.0699,1.05);(138.0912,3.91) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (121.0645,100.0);(122.0684,9.12) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (54.2074,1.1);(96.9607,2.28);(120.0442,100.0);(124.9666,1.53);(188.4374,1.08) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (121.065,100.0);(138.091,51.02) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (121.0647,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (51.025,12.37);(53.041,1.64);(55.019,1.08);(65.039,7.97);(77.039,100.0);(78.046,2.18);(91.054,27.5);(93.07,3.05);(94.041,3.16);(95.05,18.47);(102.047,2.17);(103.056,20.11);(105.046,5.23);(121.065,1.8) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (39.023,2.2);(50.017,2.19);(51.025,60.73);(53.04,2.63);(55.019,1.42);(63.024,1.03);(65.039,19.35);(66.048,2.98);(77.039,100.0);(78.047,3.74);(91.054,17.14);(94.041,4.79);(95.05,14.53);(102.048,2.5);(103.054,3.6);(105.046,4.13) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (51.025,1.58);(55.019,2.0);(65.039,2.14);(77.038,100.0);(91.054,66.51);(93.07,42.43);(94.041,1.01);(95.05,22.87);(102.047,2.14);(103.054,85.93);(105.046,6.39);(121.065,59.42) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (77.039,2.02);(91.054,3.97);(93.07,11.04);(103.054,5.49);(121.065,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (51.025,12.21);(53.041,1.5);(65.039,7.81);(77.039,100.0);(78.046,2.0);(91.054,27.33);(93.07,2.9);(94.041,3.0);(95.05,18.32);(102.047,2.0);(103.056,20.02);(105.046,5.11);(121.065,1.6) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (121.064,100.0);(122.067,8.71) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (96.9607,1.29);(120.0442,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (120.0442,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (121.063,100.0);(122.067,8.21) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (51.025,1.4);(55.019,1.9);(65.039,2.0);(77.038,100.0);(91.054,66.47);(93.07,42.34);(95.05,22.72);(102.047,2.0);(103.054,85.89);(105.046,6.21);(121.065,59.36) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (50.0156,1.1);(51.0234,39.84);(52.0316,1.3);(53.0398,1.4);(55.0172,1.8);(62.0133,1.0);(63.0227,5.01);(65.0379,46.45);(66.0457,10.91);(74.015,5.71);(75.0232,8.11);(76.0299,3.8);(77.0389,100.0);(78.0469,5.61);(79.0203,1.7);(89.0399,1.2);(91.0547,18.92);(93.0324,1.7);(94.0427,8.91);(95.0495,21.92);(102.0465,5.51);(103.0541,1.1);(118.0649,1.7) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (39.023,2.0);(50.017,2.0);(51.025,60.66);(53.04,2.5);(55.019,1.3);(65.039,19.22);(66.048,2.8);(77.039,100.0);(78.047,3.6);(91.054,17.02);(94.041,4.6);(95.05,14.41);(102.048,2.3);(103.054,3.5);(105.046,4.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (77.039,1.9);(91.054,3.8);(93.07,10.91);(103.054,5.31);(121.065,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (121.065,100.0);(138.091,50.95) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (77.04343,42.19);(91.0619,20.64);(93.0723,12.95);(102.04527,1.74);(103.05714,49.83);(121.06604,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (39.03194,1.5);(40.02969,1.2);(51.02302,41.5);(53.0382,5.2);(65.03852,13.9);(66.04702,3.6);(75.02256,1.4);(77.03785,100.0);(78.04332,1.6);(79.01634,1.3);(91.05343,11.9);(94.04032,6.0);(103.05229,5.6) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (72.10859,1.43);(93.03316,6.31);(94.97923,2.16);(106.04102,37.92);(108.02032,12.55);(109.02818,1.61);(109.94077,2.2);(135.04349,3.79);(136.07558,100.0);(136.8904,13.02);(138.03101,1.43) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (55.01827,1.4);(65.03932,1.1);(77.0384,100.0);(78.04631,1.1);(81.03469,1.2);(81.93493,1.1);(91.05438,44.7);(93.06963,46.1);(94.04091,2.2);(95.05005,1.4);(102.04545,1.2);(103.05422,84.3);(105.04366,3.7);(121.06435,76.7) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (119.0477,5.54);(120.0562,6.35);(121.0631,100.0);(122.066,8.96) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (56.09586,1.8);(61.66972,1.3);(81.96855,1.3);(82.98579,1.2);(106.04255,100.0);(107.04842,28.0);(136.07684,27.1) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (39.02256,6.6);(41.03803,2.6);(51.02245,39.0);(53.03826,2.4);(55.01745,1.5);(65.03856,10.6);(66.04644,1.4);(77.03826,100.0);(78.04572,2.8);(91.05367,12.8);(94.04084,2.3);(101.03706,1.1);(102.04567,2.6);(103.05433,6.2) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (77.03825,6.8);(91.05363,2.3);(93.06921,5.4);(103.05425,5.6);(121.06434,100.0) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (106.04264,69.1);(136.0763,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (39.0219,7.09);(41.038,1.91);(50.0141,1.28);(51.0222,54.7);(53.0374,1.51);(65.0385,14.14);(66.0456,2.85);(77.0382,100.0);(78.0468,2.19);(91.0538,10.6);(94.0416,3.01);(102.0461,2.35);(103.0555,3.55) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (93.07021,2.09);(121.06487,100.0);(122.06812,2.39);(138.01707,1.34) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (51.0225,1.52);(55.0168,2.62);(77.038,53.54);(91.0541,33.73);(93.0695,45.97);(103.054,63.72);(121.0641,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,0.0943370484);(30.03437413,0.0652835459);(42.03437413,0.1091536268);(44.05002419,0.6143219009);(55.01838972,0.0730295878);(56.05002419,0.0660813797);(57.03403978,0.0688973633);(58.06567426,0.0846369163);(66.03437413,0.0713926829);(68.05002419,0.090809846);(79.05477522,0.0588103919);(81.03403978,0.0816963091);(83.04968984,0.0914073572);(84.08132432,0.0684622662);(89.03912516,0.0869095966);(91.05477522,0.1445153091);(92.05002419,0.0871150504);(94.06567426,0.0755060031);(95.04968984,0.6301522814);(96.08132432,0.0779851298);(103.0547752,0.5737414961);(106.0656743,0.1717616927);(107.0496898,0.9895776239);(108.0813243,0.30200132);(109.0653399,0.3679803612);(110.0605889,0.1015025507);(112.0762389,0.0654551386);(120.0813243,1.118733969);(121.0653399,42.79661657);(122.0605889,0.2193310314);(138.091889,50.55279465) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,0.3041732919);(30.03437413,1.526794114);(44.05002419,1.728338772);(51.0234751,0.2766862146);(65.03912516,0.5088052981);(67.05477522,0.4487563902);(68.05002419,0.2765134219);(77.03912516,0.7153300187);(78.03437413,0.525997804);(79.05477522,1.33667969);(80.05002419,0.3084930895);(81.03403978,0.275771932);(82.06567426,0.2767464356);(83.04968984,0.2563084655);(89.03912516,0.8083527544);(91.05477522,1.166099384);(92.05002419,0.7136006512);(94.06567426,0.9575055562);(95.04968984,1.670434879);(96.08132432,0.9420996846);(97.06533991,0.2546356406);(103.0547752,2.38443238);(106.0656743,0.3447156507);(107.0496898,3.542985185);(108.0813243,0.8438110482);(109.0653399,1.214123099);(111.08099,0.5752604103);(120.0813243,1.041355611);(121.0653399,51.33268235);(122.0605889,0.2683901485);(138.091889,23.17412063) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,2.076107661);(41.03912516,0.9744802667);(42.03437413,2.052786868);(44.05002419,2.121816472);(51.0234751,6.944014953);(52.01872406,0.6670031791);(53.03912516,2.981539834);(54.03437413,0.7550593219);(65.03912516,5.930884076);(66.03437413,3.712038866);(67.05477522,1.673509056);(68.05002419,1.430251342);(77.03912516,5.883767573);(79.01838972,1.82873962);(79.05477522,5.722389515);(80.05002419,0.5721199763);(81.03403978,1.659893898);(89.03912516,5.012099056);(91.05477522,8.971568901);(92.05002419,1.330896738);(95.04968984,3.764351045);(97.06533991,0.5957662282);(103.0547752,10.14667752);(105.0340398,0.5984015762);(106.0656743,0.7985798101);(107.0496898,3.724774896);(108.0813243,1.041820204);(120.0813243,1.914424914);(121.0653399,13.70360618);(122.0605889,0.6732041366);(138.091889,0.7374263123) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (16.01872406,1.49641828);(17.00273965,0.1474039016);(26.003074,0.0293706674);(28.01872406,0.0960583512);(30.03437413,0.1404717848);(41.00273965,0.0715862341);(42.03437413,0.0238875463);(56.05002419,0.0207676523);(58.06567426,0.0105859305);(67.01838972,0.0484581024);(68.05002419,0.0273775819);(69.03403978,0.0205353089);(78.03437413,0.0112711106);(80.05002419,0.0140831633);(81.03403978,0.0214190388);(82.06567426,0.0208315424);(91.05477522,0.0162994588);(92.05002419,0.0157841288);(93.03403978,0.0901423053);(94.06567426,0.0406336167);(104.0500242,0.0838055481);(105.0340398,0.2504342972);(106.0656743,0.1696748245);(107.0496898,1.246982862);(108.0449388,0.0120593301);(109.0653399,0.1063695272);(110.0605889,0.0822200221);(118.0656743,0.7452219721);(119.0496898,1.080801216);(120.0449388,0.0740775775);(136.0762389,93.78496712) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (16.01872406,1.764824738);(17.00273965,0.1252201151);(28.01872406,1.167685255);(30.03437413,0.887899602);(41.00273965,0.0771856335);(42.03437413,0.1701458941);(56.05002419,0.150670879);(67.01838972,0.0790838728);(68.05002419,0.1463935174);(77.03912516,0.0797815218);(78.03437413,0.1521872249);(80.05002419,0.1130555732);(81.03403978,0.155160722);(82.06567426,0.1548960317);(90.03437413,0.1921973456);(91.05477522,0.0631628682);(92.05002419,0.3177969274);(93.03403978,0.4944390144);(94.06567426,0.6082369334);(104.0500242,0.9197564891);(105.0340398,0.7488448572);(106.0292887,0.0752713433);(106.0656743,0.6145053204);(107.0496898,4.02607084);(108.0449388,0.1801917075);(109.0653399,0.2227274028);(110.0605889,0.3343482565);(118.0656743,1.643837221);(119.0496898,3.668177654);(120.0449388,0.664004749);(136.0762389,80.00224049) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (16.01872406,3.603259331);(26.003074,0.8144471948);(28.01872406,6.564833569);(30.03437413,1.931609524);(40.01872406,2.038015653);(41.00273965,1.376377586);(42.03437413,2.285523396);(63.0234751,1.461927096);(65.03912516,1.490449558);(67.01838972,1.367746526);(68.05002419,0.8990039233);(75.0234751,1.440080363);(77.03912516,3.637948939);(89.03912516,1.320180307);(90.03437413,0.770252216);(91.05477522,0.7560455983);(92.05002419,1.242947053);(93.03403978,9.299989392);(94.06567426,2.00847046);(95.04968984,1.806877905);(101.0391252,3.586753914);(104.0500242,2.199824082);(105.0340398,5.319065351);(106.0656743,2.265941989);(107.0496898,7.740882168);(109.0653399,1.733223418);(110.0605889,0.9705816962);(118.0656743,2.34020162);(119.0496898,17.22364817);(120.0449388,1.085050741);(136.0762389,9.418841261) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Barley | Cereals and cereal products | Publications | Show | |
| Cherry tomato | Vegetables, Fruit vegetables | Publications | Show | |
| Chinese cabbage | Vegetables, Cabbages | Publications | Show | |
| Hot chili (Capsicum annuum, C. frutescens) | Vegetables, Fruit vegetables | Publications | Show | |
| Paprika | Herbs and Spices | Publications | Show | |
| Spinach | Vegetables, Leaf vegetables | Publications | Show | |
| Strawberry | Fruit, Berries | 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