Adenine
precursor
Showing entry for Adenine
Identification
- PhytoHub ID
- PHUB001480
- Name
- Adenine
- Systematic Name
- Not Available
- Synonyms
- 2-aminopurine
- 6-Aminopurine
- Angustmycin B
- Vitamin B4
- CAS Number
- 73-24-5
- Average Mass
- 135.13
- Monoisotopic Mass
- 135.054495181
- Chemical Formula
- C5H5N5
- IUPAC Name
- 7H-purin-6-amine
- InChI Key
- GFFGJBXGBJISGV-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
- SMILES
NC1=C2NC=NC2=NC=N1
- Structure
Structure for Adenine
Calculated Properties
- Solubility (ALOGPS)
- 1.15e+01 g/l
- LogS (ALOGPS)
- -1.07
- LogP (ALOGPS)
- -0.38
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 0
- Polar Surface Area
- 80.48
- Refractivity
- 38.2195
- Polarizability
- 12.291219062634639
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 3.6642393509726103
- pKa (strongest acidic)
- 10.293436398909257
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- CHEBI:16708
- FooDB (Foods)
- FDB012266
- PeakForestCompound
- 000900
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Miscellaneous N-containing compounds
- Sub-class
- Purines and pyrimidines
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Imidazopyrimidines
- Super-class
- Organoheterocyclic compounds
- Sub-class
- Purines and purine derivatives
- Direct Parent Name
- 6-aminopurines
- Alternative Parent Names
- ["Aminopyrimidines and derivatives", "Azacyclic compounds", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Imidazoles", "Imidolactams", "Organopnictogen compounds", "Primary amines"]
- External Descriptor Annotations
- ["6-aminopurines", "a ring", "purine nucleobase", "purines"]
- Substituent Names
- ["6-aminopurine", "Amine", "Aminopyrimidine", "Aromatic heteropolycyclic compound", "Azacycle", "Azole", "Heteroaromatic compound", "Hydrocarbon derivative", "Imidazole", "Imidolactam", "Organic nitrogen compound", "Organonitrogen compound", "Organopnictogen compound", "Primary amine", "Pyrimidine"]
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 | (82.0,0.008008008);(83.0,0.011011011);(84.0,0.2292292292);(85.0,0.1241241241);(86.0,0.034034034);(87.0,0.007007007);(88.0,0.007007007);(89.0,0.001001001);(90.0,0.001001001);(91.0,0.001001001);(92.0,0.008008008);(93.0,0.012012012);(94.0,0.006006006);(95.0,0.02002002);(96.0,0.013013013);(97.0,0.012012012);(98.0,0.018018018);(99.0,0.0970970971);(100.0,0.0590590591);(101.0,0.024024024);(102.0,0.005005005);(103.0,0.002002002);(104.0,0.001001001);(106.0,0.001001001);(107.0,0.006006006);(108.0,0.005005005);(109.0,0.008008008);(110.0,0.015015015);(111.0,0.0680680681);(112.0,0.01001001);(113.0,0.008008008);(114.0,0.004004004);(115.0,0.002002002);(116.0,0.006006006);(117.0,0.001001001);(118.0,0.001001001);(119.0,0.005005005);(120.0,0.002002002);(121.0,0.003003003);(122.0,0.009009009);(123.0,0.023023023);(124.0,0.011011011);(125.0,0.017017017);(126.0,0.006006006);(127.0,0.003003003);(128.0,0.001001001);(129.0,0.001001001);(130.0,0.02002002);(131.0,0.003003003);(132.0,0.003003003);(133.0,0.001001001);(134.0,0.003003003);(135.0,0.013013013);(136.0,0.007007007);(137.0,0.02002002);(138.0,0.021021021);(139.0,0.006006006);(140.0,0.003003003);(141.0,0.007007007);(142.0,0.002002002);(143.0,0.001001001);(146.0,0.001001001);(147.0,0.002002002);(148.0,0.002002002);(149.0,0.009009009);(150.0,0.008008008);(151.0,0.009009009);(152.0,0.011011011);(153.0,0.004004004);(154.0,0.003003003);(155.0,0.003003003);(156.0,0.002002002);(157.0,0.006006006);(158.0,0.001001001);(161.0,0.001001001);(162.0,0.008008008);(163.0,0.004004004);(164.0,0.023023023);(165.0,0.0670670671);(166.0,0.014014014);(167.0,0.007007007);(168.0,0.004004004);(169.0,0.001001001);(171.0,0.003003003);(172.0,0.001001001);(175.0,0.002002002);(176.0,0.023023023);(177.0,0.006006006);(178.0,0.005005005);(179.0,0.013013013);(180.0,0.018018018);(181.0,0.004004004);(182.0,0.003003003);(183.0,0.004004004);(184.0,0.001001001);(189.0,0.001001001);(190.0,0.003003003);(191.0,0.022022022);(192.0,0.1621621622);(193.0,0.026026026);(194.0,0.012012012);(195.0,0.003003003);(196.0,0.003003003);(197.0,0.001001001);(204.0,0.001001001);(205.0,0.002002002);(206.0,0.038038038);(207.0,0.014014014);(208.0,0.004004004);(209.0,0.002002002);(210.0,0.003003003);(211.0,0.002002002);(220.0,0.001001001);(221.0,0.009009009);(222.0,0.009009009);(223.0,0.004004004);(224.0,0.002002002);(234.0,0.004004004);(235.0,0.004004004);(236.0,0.004004004);(237.0,0.02002002);(238.0,0.015015015);(239.0,0.004004004);(240.0,0.001001001);(247.0,0.001001001);(248.0,0.012012012);(249.0,0.005005005);(250.0,0.002002002);(251.0,0.002002002);(252.0,0.001001001);(262.0,0.004004004);(263.0,0.026026026);(264.0,1.0);(265.0,0.2352352352);(266.0,0.0850850851);(267.0,0.013013013);(268.0,0.002002002);(270.0,0.001001001);(271.0,0.001001001);(272.0,0.001001001);(273.0,0.001001001);(274.0,0.001001001);(275.0,0.001001001);(277.0,0.001001001);(278.0,0.027027027);(279.0,0.1561561562);(280.0,0.039039039);(281.0,0.014014014);(282.0,0.002002002) | |
| GC-MS | GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) | Positive | Not Available | View Spectrum | (85.0,0.1431431431);(86.0,0.043043043);(87.0,0.011011011);(88.0,0.008008008);(89.0,0.013013013);(90.0,0.002002002);(91.0,0.001001001);(92.0,0.01001001);(93.0,0.015015015);(94.0,0.008008008);(95.0,0.03003003);(96.0,0.02002002);(97.0,0.02002002);(98.0,0.03003003);(99.0,0.1331331331);(100.0,0.0950950951);(101.0,0.037037037);(102.0,0.009009009);(103.0,0.004004004);(104.0,0.004004004);(107.0,0.009009009);(108.0,0.009009009);(109.0,0.012012012);(110.0,0.019019019);(111.0,0.0930930931);(112.0,0.017017017);(113.0,0.015015015);(114.0,0.007007007);(115.0,0.002002002);(116.0,0.009009009);(117.0,0.001001001);(119.0,0.011011011);(120.0,0.005005005);(121.0,0.005005005);(122.0,0.014014014);(123.0,0.03003003);(124.0,0.016016016);(125.0,0.027027027);(126.0,0.011011011);(127.0,0.004004004);(128.0,0.001001001);(129.0,0.001001001);(130.0,0.026026026);(131.0,0.004004004);(132.0,0.006006006);(133.0,0.001001001);(134.0,0.004004004);(135.0,0.025025025);(136.0,0.011011011);(137.0,0.028028028);(138.0,0.03003003);(139.0,0.012012012);(140.0,0.008008008);(141.0,0.01001001);(142.0,0.002002002);(143.0,0.001001001);(144.0,0.001001001);(147.0,0.002002002);(148.0,0.001001001);(149.0,0.017017017);(150.0,0.014014014);(151.0,0.015015015);(152.0,0.017017017);(153.0,0.006006006);(154.0,0.005005005);(155.0,0.006006006);(156.0,0.003003003);(157.0,0.01001001);(158.0,0.002002002);(161.0,0.001001001);(162.0,0.013013013);(163.0,0.003003003);(164.0,0.034034034);(165.0,0.0970970971);(166.0,0.024024024);(167.0,0.014014014);(168.0,0.011011011);(169.0,0.002002002);(170.0,0.002002002);(171.0,0.006006006);(172.0,0.001001001);(173.0,0.001001001);(175.0,0.002002002);(176.0,0.033033033);(177.0,0.01001001);(178.0,0.008008008);(179.0,0.023023023);(180.0,0.029029029);(181.0,0.007007007);(182.0,0.007007007);(183.0,0.01001001);(184.0,0.003003003);(185.0,0.001001001);(186.0,0.001001001);(190.0,0.004004004);(191.0,0.033033033);(192.0,0.2372372372);(193.0,0.04004004);(194.0,0.021021021);(195.0,0.004004004);(196.0,0.005005005);(197.0,0.002002002);(204.0,0.003003003);(205.0,0.002002002);(206.0,0.0570570571);(207.0,0.027027027);(208.0,0.009009009);(209.0,0.003003003);(210.0,0.005005005);(211.0,0.003003003);(213.0,0.009009009);(214.0,0.02002002);(215.0,0.002002002);(221.0,0.013013013);(222.0,0.013013013);(223.0,0.006006006);(224.0,0.002002002);(234.0,0.008008008);(235.0,0.005005005);(236.0,0.005005005);(237.0,0.031031031);(238.0,0.02002002);(239.0,0.005005005);(240.0,0.001001001);(241.0,0.001001001);(248.0,0.019019019);(249.0,0.007007007);(250.0,0.004004004);(251.0,0.004004004);(252.0,0.001001001);(262.0,0.004004004);(263.0,0.02002002);(264.0,1.0);(265.0,0.2602602603);(266.0,0.0990990991);(267.0,0.018018018);(268.0,0.003003003);(270.0,0.001001001);(271.0,0.001001001);(273.0,0.001001001);(274.0,0.001001001);(275.0,0.001001001);(278.0,0.029029029);(279.0,0.2082082082);(280.0,0.0570570571);(281.0,0.023023023);(282.0,0.003003003);(286.0,0.001001001);(290.0,0.001001001);(337.0,0.001001001);(452.0,0.001001001);(477.0,0.001001001) | |
| GC-MS | GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) | Positive | Not Available | View Spectrum | (60.0,0.011011011);(61.0,0.002002002);(63.0,0.001001001);(64.0,0.002002002);(65.0,0.003003003);(66.0,0.005005005);(67.0,0.006006006);(68.0,0.002002002);(69.0,0.017017017);(70.0,0.043043043);(71.0,0.029029029);(72.0,0.033033033);(73.0,1.0);(74.0,0.1371371371);(75.0,0.031031031);(76.0,0.004004004);(77.0,0.006006006);(78.0,0.003003003);(79.0,0.012012012);(80.0,0.003003003);(81.0,0.005005005);(82.0,0.005005005);(83.0,0.007007007);(84.0,0.1411411411);(85.0,0.0760760761);(86.0,0.022022022);(87.0,0.005005005);(88.0,0.005005005);(89.0,0.001001001);(90.0,0.001001001);(92.0,0.004004004);(93.0,0.007007007);(94.0,0.003003003);(95.0,0.013013013);(96.0,0.009009009);(97.0,0.009009009);(98.0,0.013013013);(99.0,0.0690690691);(100.0,0.043043043);(101.0,0.018018018);(102.0,0.004004004);(103.0,0.002002002);(106.0,0.001001001);(107.0,0.004004004);(108.0,0.003003003);(109.0,0.005005005);(110.0,0.011011011);(111.0,0.0520520521);(112.0,0.008008008);(113.0,0.006006006);(114.0,0.003003003);(115.0,0.002002002);(116.0,0.004004004);(117.0,0.001001001);(118.0,0.001001001);(119.0,0.003003003);(120.0,0.002002002);(121.0,0.002002002);(122.0,0.006006006);(123.0,0.016016016);(124.0,0.008008008);(125.0,0.015015015);(126.0,0.005005005);(127.0,0.002002002);(128.0,0.001001001);(130.0,0.015015015);(131.0,0.002002002);(132.0,0.003003003);(134.0,0.002002002);(135.0,0.01001001);(136.0,0.005005005);(137.0,0.014014014);(138.0,0.016016016);(139.0,0.004004004);(140.0,0.003003003);(141.0,0.005005005);(142.0,0.002002002);(143.0,0.001001001);(146.0,0.001001001);(147.0,0.001001001);(148.0,0.002002002);(149.0,0.007007007);(150.0,0.006006006);(151.0,0.007007007);(152.0,0.008008008);(153.0,0.003003003);(154.0,0.002002002);(155.0,0.002002002);(156.0,0.002002002);(157.0,0.005005005);(158.0,0.001001001);(161.0,0.001001001);(162.0,0.006006006);(163.0,0.003003003);(164.0,0.017017017);(165.0,0.0520520521);(166.0,0.011011011);(167.0,0.006006006);(168.0,0.003003003);(169.0,0.001001001);(171.0,0.003003003);(172.0,0.001001001);(175.0,0.001001001);(176.0,0.018018018);(177.0,0.005005005);(178.0,0.004004004);(179.0,0.011011011);(180.0,0.017017017);(181.0,0.004004004);(182.0,0.003003003);(183.0,0.003003003);(184.0,0.001001001);(189.0,0.001001001);(190.0,0.002002002);(191.0,0.016016016);(192.0,0.1301301301);(193.0,0.021021021);(194.0,0.01001001);(195.0,0.002002002);(196.0,0.002002002);(204.0,0.001001001);(205.0,0.001001001);(206.0,0.034034034);(207.0,0.012012012);(208.0,0.004004004);(209.0,0.002002002);(210.0,0.003003003);(211.0,0.001001001);(220.0,0.001001001);(221.0,0.007007007);(222.0,0.007007007);(223.0,0.003003003);(224.0,0.001001001);(234.0,0.004004004);(235.0,0.003003003);(236.0,0.003003003);(237.0,0.016016016);(238.0,0.01001001);(239.0,0.003003003);(240.0,0.001001001);(248.0,0.009009009);(249.0,0.003003003);(250.0,0.001001001);(251.0,0.001001001);(262.0,0.002002002);(263.0,0.007007007);(264.0,0.5665665666);(265.0,0.1361361361);(266.0,0.0540540541);(267.0,0.008008008);(268.0,0.001001001);(278.0,0.014014014);(279.0,0.1151151151);(280.0,0.029029029);(281.0,0.01001001);(282.0,0.001001001) | |
| GC-MS | GC-MS | Not Available | Not Available | View Spectrum | (70.0,0.077);(71.0,0.053);(72.0,0.059);(76.0,0.009);(78.0,0.005);(79.0,0.017);(80.0,0.009);(81.0,0.015);(82.0,0.013);(84.0,0.315);(85.0,0.156);(86.0,0.048);(87.0,0.012);(88.0,0.01);(89.0,0.003);(90.0,0.002);(92.0,0.01);(93.0,0.018);(94.0,0.009);(95.0,0.033);(96.0,0.022);(97.0,0.021);(98.0,0.03);(99.0,0.144);(100.0,0.099);(101.0,0.039);(102.0,0.01);(103.0,0.006);(107.0,0.009);(108.0,0.01);(109.0,0.024);(110.0,0.027);(111.0,0.114);(112.0,0.019);(113.0,0.015);(114.0,0.008);(115.0,0.008);(116.0,0.012);(117.0,0.006);(119.0,0.013);(120.0,0.01);(121.0,0.006);(122.0,0.016);(123.0,0.035);(124.0,0.019);(125.0,0.073);(126.0,0.014);(127.0,0.007);(130.0,0.035);(131.0,0.007);(132.0,0.009);(133.0,0.002);(134.0,0.005);(135.0,0.027);(136.0,0.012);(137.0,0.031);(138.0,0.039);(139.0,0.012);(140.0,0.009);(141.0,0.014);(142.0,0.006);(143.0,0.004);(146.0,0.004);(150.0,0.015);(151.0,0.018);(152.0,0.019);(153.0,0.01);(154.0,0.007);(155.0,0.007);(156.0,0.005);(157.0,0.015);(158.0,0.003);(162.0,0.016);(163.0,0.008);(164.0,0.034);(165.0,0.121);(166.0,0.026);(167.0,0.02);(168.0,0.011);(169.0,0.004);(171.0,0.008);(175.0,0.004);(176.0,0.036);(177.0,0.012);(178.0,0.011);(179.0,0.028);(180.0,0.042);(181.0,0.01);(182.0,0.008);(183.0,0.009);(190.0,0.007);(191.0,0.037);(192.0,0.276);(193.0,0.053);(194.0,0.029);(195.0,0.007);(196.0,0.007);(204.0,0.003);(205.0,0.004);(206.0,0.087);(207.0,0.033);(208.0,0.012);(209.0,0.006);(210.0,0.01);(211.0,0.004);(220.0,0.003);(221.0,0.022);(222.0,0.021);(223.0,0.009);(224.0,0.005);(234.0,0.011);(235.0,0.007);(236.0,0.009);(237.0,0.047);(238.0,0.025);(239.0,0.008);(248.0,0.024);(249.0,0.008);(250.0,0.005);(251.0,0.005);(262.0,0.005);(264.0,1.0);(265.0,0.27);(266.0,0.115);(267.0,0.019);(268.0,0.003);(278.0,0.051);(279.0,0.284);(280.0,0.092);(281.0,0.034);(282.0,0.006) | |
| GC-MS | GC-MS | Not Available | Not Available | View Spectrum | (70.0,0.11);(78.0,0.025);(79.0,0.053);(80.0,0.078);(81.0,0.118);(82.0,0.176);(83.0,0.092);(85.0,0.099);(86.0,0.044);(88.0,0.015);(89.0,0.012);(90.0,0.002);(91.0,0.028);(92.0,0.04);(93.0,0.063);(94.0,0.023);(95.0,0.054);(96.0,0.055);(97.0,0.034);(98.0,0.021);(99.0,0.137);(101.0,0.228);(102.0,0.027);(105.0,0.02);(106.0,0.011);(107.0,0.04);(108.0,0.06);(109.0,0.021);(110.0,0.092);(111.0,0.117);(112.0,0.024);(116.0,0.041);(117.0,0.017);(118.0,0.005);(119.0,0.036);(120.0,0.011);(121.0,0.019);(122.0,0.018);(123.0,0.031);(124.0,0.015);(125.0,0.008);(128.0,0.003);(130.0,0.004);(131.0,0.006);(132.0,0.017);(133.0,0.006);(134.0,0.034);(135.0,0.082);(136.0,0.017);(137.0,0.014);(138.0,0.059);(139.0,0.02);(142.0,0.001);(143.0,0.025);(144.0,0.004);(145.0,0.004);(146.0,0.002);(150.0,0.059);(151.0,0.055);(152.0,0.018);(153.0,0.009);(154.0,0.016);(156.0,0.002);(158.0,0.001);(159.0,0.001);(160.0,0.002);(161.0,0.012);(162.0,0.026);(163.0,0.009);(164.0,0.037);(165.0,0.309);(166.0,0.128);(167.0,0.026);(168.0,0.005);(171.0,0.003);(175.0,0.007);(176.0,0.023);(177.0,0.008);(178.0,0.008);(179.0,0.012);(181.0,0.01);(182.0,0.01);(188.0,0.002);(190.0,0.005);(191.0,0.006);(192.0,1.0);(193.0,0.153);(194.0,0.039);(199.0,0.003);(200.0,0.003);(202.0,0.002);(203.0,0.002);(204.0,0.006);(206.0,0.039);(207.0,0.46);(208.0,0.078);(209.0,0.028);(213.0,0.004);(214.0,0.001);(223.0,0.001);(226.0,0.003);(227.0,0.001);(232.0,0.001);(233.0,0.002);(234.0,0.001);(235.0,0.002);(238.0,0.001);(239.0,0.001);(240.0,0.001);(241.0,0.001);(245.0,0.002);(247.0,0.001);(249.0,0.001);(250.0,0.001);(251.0,0.001);(253.0,0.002);(254.0,0.001);(260.0,0.002);(261.0,0.001);(262.0,0.001);(263.0,0.001);(264.0,0.006);(265.0,0.002);(267.0,0.001);(271.0,0.006);(272.0,0.002);(274.0,0.002);(276.0,0.001);(277.0,0.001);(278.0,0.001);(280.0,0.002);(282.0,0.002);(283.0,0.002);(285.0,0.002);(286.0,0.002);(287.0,0.001);(288.0,0.001);(289.0,0.001);(290.0,0.001);(291.0,0.001);(293.0,0.001);(294.0,0.002);(295.0,0.001);(296.0,0.001);(297.0,0.003);(298.0,0.002);(299.0,0.005);(300.0,0.002);(301.0,0.003);(302.0,0.003);(303.0,0.002);(304.0,0.003);(305.0,0.007);(306.0,0.003);(307.0,0.002);(309.0,0.002);(310.0,0.002);(311.0,0.004);(312.0,0.002);(313.0,0.002);(316.0,0.001);(317.0,0.002);(318.0,0.002);(319.0,0.002);(320.0,0.001);(321.0,0.001);(322.0,0.002);(323.0,0.001);(324.0,0.001);(325.0,0.002);(326.0,0.001);(327.0,0.003);(328.0,0.001);(329.0,0.002);(330.0,0.001);(331.0,0.001);(332.0,0.002);(334.0,0.003);(335.0,0.003);(336.0,0.003);(337.0,0.003);(338.0,0.002);(340.0,0.005);(341.0,0.004);(342.0,0.004);(343.0,0.005);(344.0,0.004);(345.0,0.004);(346.0,0.004);(347.0,0.003);(350.0,0.005);(351.0,0.005);(352.0,0.005);(353.0,0.005);(354.0,0.005);(355.0,0.004);(356.0,0.003);(357.0,0.002);(360.0,0.005);(361.0,0.004);(362.0,0.003);(363.0,0.003);(364.0,0.003);(365.0,0.002);(366.0,0.001);(369.0,0.001);(372.0,0.002);(373.0,0.002);(374.0,0.001);(376.0,0.002);(377.0,0.002);(378.0,0.001);(379.0,0.001);(380.0,0.002);(381.0,0.001);(383.0,0.001);(384.0,0.003);(385.0,0.003);(386.0,0.002);(388.0,0.001);(389.0,0.002);(390.0,0.002);(391.0,0.002);(392.0,0.002);(393.0,0.002);(394.0,0.001);(396.0,0.002);(397.0,0.002);(399.0,0.002);(400.0,0.002);(401.0,0.001);(402.0,0.001);(403.0,0.002);(404.0,0.002);(406.0,0.001);(407.0,0.002);(409.0,0.002);(410.0,0.003);(411.0,0.002);(412.0,0.002);(413.0,0.002);(414.0,0.003);(415.0,0.004);(416.0,0.002);(417.0,0.003);(418.0,0.001);(419.0,0.003);(420.0,0.002);(421.0,0.002);(422.0,0.003);(423.0,0.001);(426.0,0.002);(427.0,0.003);(428.0,0.003);(429.0,0.001);(431.0,0.002);(432.0,0.002);(433.0,0.003);(434.0,0.004);(435.0,0.002);(436.0,0.002);(437.0,0.002);(438.0,0.002);(439.0,0.004);(441.0,0.001);(442.0,0.003);(443.0,0.003);(444.0,0.002);(445.0,0.003);(446.0,0.004);(447.0,0.003);(448.0,0.003);(449.0,0.003);(450.0,0.002);(451.0,0.003);(452.0,0.003);(453.0,0.002);(454.0,0.002);(455.0,0.003);(456.0,0.003);(457.0,0.003);(458.0,0.003);(459.0,0.001);(461.0,0.003);(462.0,0.003);(463.0,0.003);(464.0,0.002);(465.0,0.001);(466.0,0.003);(467.0,0.003);(468.0,0.002);(470.0,0.002);(471.0,0.001);(472.0,0.002);(473.0,0.002);(474.0,0.001);(475.0,0.002);(476.0,0.001);(477.0,0.003);(478.0,0.002);(479.0,0.001);(480.0,0.002);(481.0,0.002);(482.0,0.002);(484.0,0.001);(485.0,0.001);(486.0,0.002);(487.0,0.002);(488.0,0.003);(489.0,0.002);(490.0,0.002);(492.0,0.001);(493.0,0.002);(494.0,0.001);(496.0,0.002);(497.0,0.003);(498.0,0.002);(499.0,0.002);(500.0,0.002);(501.0,0.001);(502.0,0.003);(503.0,0.002);(504.0,0.001);(505.0,0.001);(506.0,0.003);(507.0,0.002);(508.0,0.002);(509.0,0.002);(510.0,0.002);(511.0,0.002);(512.0,0.001);(513.0,0.003);(514.0,0.003);(515.0,0.002);(516.0,0.002);(517.0,0.001);(518.0,0.002);(519.0,0.002);(520.0,0.001);(522.0,0.002);(523.0,0.002);(524.0,0.002);(525.0,0.003);(526.0,0.002);(527.0,0.002);(528.0,0.001);(529.0,0.001);(530.0,0.003);(531.0,0.002);(532.0,0.002);(533.0,0.001);(534.0,0.002);(535.0,0.002);(536.0,0.002);(537.0,0.002);(538.0,0.001);(540.0,0.001);(542.0,0.002);(543.0,0.002);(544.0,0.002);(545.0,0.002);(546.0,0.001);(547.0,0.003);(548.0,0.002);(549.0,0.001);(551.0,0.001);(552.0,0.001);(553.0,0.001);(554.0,0.001);(555.0,0.001);(556.0,0.001);(557.0,0.003);(559.0,0.001);(561.0,0.001);(562.0,0.001);(563.0,0.001);(564.0,0.002);(565.0,0.001);(566.0,0.002);(567.0,0.002);(568.0,0.001);(569.0,0.002);(571.0,0.001);(573.0,0.001);(575.0,0.001);(576.0,0.001);(579.0,0.001);(580.0,0.001);(581.0,0.001);(582.0,0.001);(583.0,0.001);(584.0,0.001);(587.0,0.001);(588.0,0.001);(589.0,0.001);(590.0,0.001);(591.0,0.001);(592.0,0.001);(594.0,0.001);(595.0,0.001);(597.0,0.001);(598.0,0.001) | |
| GC-MS | GC-MS | Not Available | Not Available | View Spectrum | (85.0,0.055);(86.0,0.029);(87.0,0.008);(89.0,0.001);(95.0,0.003);(97.0,0.008);(98.0,0.017);(99.0,0.057);(100.0,0.11);(101.0,0.014);(102.0,0.011);(103.0,0.001);(105.0,0.001);(110.0,0.002);(111.0,0.041);(112.0,0.009);(113.0,0.022);(114.0,0.013);(115.0,0.01);(116.0,0.02);(117.0,0.001);(121.0,0.002);(123.0,0.007);(124.0,0.003);(125.0,0.006);(126.0,0.006);(127.0,0.008);(128.0,0.003);(129.0,0.004);(130.0,0.139);(131.0,0.02);(132.0,0.01);(136.0,0.001);(138.0,0.028);(139.0,0.007);(140.0,0.014);(141.0,0.024);(142.0,0.01);(143.0,0.002);(144.0,0.002);(146.0,0.007);(151.0,0.002);(152.0,0.006);(153.0,0.004);(154.0,0.003);(155.0,0.006);(156.0,0.009);(157.0,0.017);(158.0,0.003);(159.0,0.001);(164.0,0.003);(165.0,0.015);(166.0,0.003);(167.0,0.029);(168.0,0.012);(169.0,0.003);(171.0,0.021);(172.0,0.008);(176.0,0.001);(178.0,0.001);(179.0,0.001);(180.0,0.007);(181.0,0.004);(182.0,0.002);(183.0,0.037);(184.0,0.005);(190.0,0.001);(191.0,0.004);(192.0,0.041);(193.0,0.005);(194.0,0.02);(195.0,0.003);(196.0,0.004);(197.0,0.002);(203.0,0.001);(206.0,0.032);(207.0,0.013);(208.0,0.001);(210.0,0.002);(212.0,0.001);(218.0,0.004);(221.0,0.033);(222.0,0.01);(223.0,0.001);(231.0,0.002);(232.0,0.002);(234.0,0.001);(235.0,0.001);(236.0,0.006);(237.0,0.029);(238.0,0.007);(239.0,0.001);(247.0,0.001);(248.0,0.063);(249.0,0.015);(250.0,0.005);(251.0,0.009);(252.0,0.005);(253.0,0.001);(254.0,0.002);(262.0,0.003);(263.0,0.012);(264.0,0.162);(265.0,0.035);(266.0,0.01);(272.0,0.001);(277.0,0.001);(278.0,0.053);(279.0,0.031);(280.0,0.008);(281.0,0.001);(286.0,0.001);(293.0,0.002);(294.0,0.001);(298.0,0.001);(302.0,0.001);(306.0,0.008);(307.0,0.007);(308.0,0.004);(309.0,0.062);(310.0,0.066);(311.0,0.022);(312.0,0.005);(320.0,0.01);(321.0,0.004);(322.0,0.005);(324.0,0.001);(325.0,0.003);(330.0,0.001);(334.0,0.006);(335.0,0.049);(336.0,1.0);(337.0,0.34);(338.0,0.153);(339.0,0.03);(340.0,0.01);(341.0,0.003);(342.0,0.002);(343.0,0.001);(344.0,0.001);(345.0,0.005);(346.0,0.001);(348.0,0.003);(350.0,0.009);(351.0,0.051);(352.0,0.017);(353.0,0.008);(354.0,0.002);(358.0,0.002);(359.0,0.004);(361.0,0.001);(363.0,0.001);(371.0,0.003);(391.0,0.001);(392.0,0.001);(403.0,0.001);(444.0,0.001);(449.0,0.001);(450.0,0.001);(454.0,0.001);(464.0,0.002);(472.0,0.001);(482.0,0.002) | |
| GC-MS | GC-EI-TOF | positive | Not Available | View Spectrum | (82.0,0.800801);(83.0,1.101101);(84.0,22.922923);(85.0,12.412412);(86.0,3.403403);(87.0,0.700701);(88.0,0.700701);(89.0,0.1001);(90.0,0.1001);(91.0,0.1001);(92.0,0.800801);(93.0,1.201201);(94.0,0.600601);(95.0,2.002002);(96.0,1.301301);(97.0,1.201201);(98.0,1.801802);(99.0,9.70971);(100.0,5.905906);(101.0,2.402402);(102.0,0.500501);(103.0,0.2002);(104.0,0.1001);(106.0,0.1001);(107.0,0.600601);(108.0,0.500501);(109.0,0.800801);(110.0,1.501502);(111.0,6.806807);(112.0,1.001001);(113.0,0.800801);(114.0,0.4004);(115.0,0.2002);(116.0,0.600601);(117.0,0.1001);(118.0,0.1001);(119.0,0.500501);(120.0,0.2002);(121.0,0.3003);(122.0,0.900901);(123.0,2.302302);(124.0,1.101101);(125.0,1.701702);(126.0,0.600601);(127.0,0.3003);(128.0,0.1001);(129.0,0.1001);(130.0,2.002002);(131.0,0.3003);(132.0,0.3003);(133.0,0.1001);(134.0,0.3003);(135.0,1.301301);(136.0,0.700701);(137.0,2.002002);(138.0,2.102102);(139.0,0.600601);(140.0,0.3003);(141.0,0.700701);(142.0,0.2002);(143.0,0.1001);(146.0,0.1001);(147.0,0.2002);(148.0,0.2002);(149.0,0.900901);(150.0,0.800801);(151.0,0.900901);(152.0,1.101101);(153.0,0.4004);(154.0,0.3003);(155.0,0.3003);(156.0,0.2002);(157.0,0.600601);(158.0,0.1001);(161.0,0.1001);(162.0,0.800801);(163.0,0.4004);(164.0,2.302302);(165.0,6.706707);(166.0,1.401401);(167.0,0.700701);(168.0,0.4004);(169.0,0.1001);(171.0,0.3003);(172.0,0.1001);(175.0,0.2002);(176.0,2.302302);(177.0,0.600601);(178.0,0.500501);(179.0,1.301301);(180.0,1.801802);(181.0,0.4004);(182.0,0.3003);(183.0,0.4004);(184.0,0.1001);(189.0,0.1001);(190.0,0.3003);(191.0,2.202202);(192.0,16.216216);(193.0,2.602603);(194.0,1.201201);(195.0,0.3003);(196.0,0.3003);(197.0,0.1001);(204.0,0.1001);(205.0,0.2002);(206.0,3.803804);(207.0,1.401401);(208.0,0.4004);(209.0,0.2002);(210.0,0.3003);(211.0,0.2002);(220.0,0.1001);(221.0,0.900901);(222.0,0.900901);(223.0,0.4004);(224.0,0.2002);(234.0,0.4004);(235.0,0.4004);(236.0,0.4004);(237.0,2.002002);(238.0,1.501502);(239.0,0.4004);(240.0,0.1001);(247.0,0.1001);(248.0,1.201201);(249.0,0.500501);(250.0,0.2002);(251.0,0.2002);(252.0,0.1001);(262.0,0.4004);(263.0,2.602603);(264.0,100.0);(265.0,23.523524);(266.0,8.508509);(267.0,1.301301);(268.0,0.2002);(270.0,0.1001);(271.0,0.1001);(272.0,0.1001);(273.0,0.1001);(274.0,0.1001);(275.0,0.1001);(277.0,0.1001);(278.0,2.702703);(279.0,15.615616);(280.0,3.903904);(281.0,1.401401);(282.0,0.2002) | |
| GC-MS | GC-EI-TOF | positive | Not Available | View Spectrum | (85.0,14.314314);(86.0,4.304304);(87.0,1.101101);(88.0,0.800801);(89.0,1.301301);(90.0,0.2002);(91.0,0.1001);(92.0,1.001001);(93.0,1.501502);(94.0,0.800801);(95.0,3.003003);(96.0,2.002002);(97.0,2.002002);(98.0,3.003003);(99.0,13.313313);(100.0,9.50951);(101.0,3.703704);(102.0,0.900901);(103.0,0.4004);(104.0,0.4004);(107.0,0.900901);(108.0,0.900901);(109.0,1.201201);(110.0,1.901902);(111.0,9.309309);(112.0,1.701702);(113.0,1.501502);(114.0,0.700701);(115.0,0.2002);(116.0,0.900901);(117.0,0.1001);(119.0,1.101101);(120.0,0.500501);(121.0,0.500501);(122.0,1.401401);(123.0,3.003003);(124.0,1.601602);(125.0,2.702703);(126.0,1.101101);(127.0,0.4004);(128.0,0.1001);(129.0,0.1001);(130.0,2.602603);(131.0,0.4004);(132.0,0.600601);(133.0,0.1001);(134.0,0.4004);(135.0,2.502503);(136.0,1.101101);(137.0,2.802803);(138.0,3.003003);(139.0,1.201201);(140.0,0.800801);(141.0,1.001001);(142.0,0.2002);(143.0,0.1001);(144.0,0.1001);(147.0,0.2002);(148.0,0.1001);(149.0,1.701702);(150.0,1.401401);(151.0,1.501502);(152.0,1.701702);(153.0,0.600601);(154.0,0.500501);(155.0,0.600601);(156.0,0.3003);(157.0,1.001001);(158.0,0.2002);(161.0,0.1001);(162.0,1.301301);(163.0,0.3003);(164.0,3.403403);(165.0,9.70971);(166.0,2.402402);(167.0,1.401401);(168.0,1.101101);(169.0,0.2002);(170.0,0.2002);(171.0,0.600601);(172.0,0.1001);(173.0,0.1001);(175.0,0.2002);(176.0,3.303303);(177.0,1.001001);(178.0,0.800801);(179.0,2.302302);(180.0,2.902903);(181.0,0.700701);(182.0,0.700701);(183.0,1.001001);(184.0,0.3003);(185.0,0.1001);(186.0,0.1001);(190.0,0.4004);(191.0,3.303303);(192.0,23.723724);(193.0,4.004004);(194.0,2.102102);(195.0,0.4004);(196.0,0.500501);(197.0,0.2002);(204.0,0.3003);(205.0,0.2002);(206.0,5.705706);(207.0,2.702703);(208.0,0.900901);(209.0,0.3003);(210.0,0.500501);(211.0,0.3003);(213.0,0.900901);(214.0,2.002002);(215.0,0.2002);(221.0,1.301301);(222.0,1.301301);(223.0,0.600601);(224.0,0.2002);(234.0,0.800801);(235.0,0.500501);(236.0,0.500501);(237.0,3.103103);(238.0,2.002002);(239.0,0.500501);(240.0,0.1001);(241.0,0.1001);(248.0,1.901902);(249.0,0.700701);(250.0,0.4004);(251.0,0.4004);(252.0,0.1001);(262.0,0.4004);(263.0,2.002002);(264.0,100.0);(265.0,26.026026);(266.0,9.90991);(267.0,1.801802);(268.0,0.3003);(270.0,0.1001);(271.0,0.1001);(273.0,0.1001);(274.0,0.1001);(275.0,0.1001);(278.0,2.902903);(279.0,20.820821);(280.0,5.705706);(281.0,2.302302);(282.0,0.3003);(286.0,0.1001);(290.0,0.1001);(337.0,0.1001);(452.0,0.1001);(477.0,0.1001) | |
| GC-MS | GC-EI-TOF | positive | Not Available | View Spectrum | (60.0,1.101101);(61.0,0.2002);(63.0,0.1001);(64.0,0.2002);(65.0,0.3003);(66.0,0.500501);(67.0,0.600601);(68.0,0.2002);(69.0,1.701702);(70.0,4.304304);(71.0,2.902903);(72.0,3.303303);(73.0,100.0);(74.0,13.713714);(75.0,3.103103);(76.0,0.4004);(77.0,0.600601);(78.0,0.3003);(79.0,1.201201);(80.0,0.3003);(81.0,0.500501);(82.0,0.500501);(83.0,0.700701);(84.0,14.114114);(85.0,7.607608);(86.0,2.202202);(87.0,0.500501);(88.0,0.500501);(89.0,0.1001);(90.0,0.1001);(92.0,0.4004);(93.0,0.700701);(94.0,0.3003);(95.0,1.301301);(96.0,0.900901);(97.0,0.900901);(98.0,1.301301);(99.0,6.906907);(100.0,4.304304);(101.0,1.801802);(102.0,0.4004);(103.0,0.2002);(106.0,0.1001);(107.0,0.4004);(108.0,0.3003);(109.0,0.500501);(110.0,1.101101);(111.0,5.205205);(112.0,0.800801);(113.0,0.600601);(114.0,0.3003);(115.0,0.2002);(116.0,0.4004);(117.0,0.1001);(118.0,0.1001);(119.0,0.3003);(120.0,0.2002);(121.0,0.2002);(122.0,0.600601);(123.0,1.601602);(124.0,0.800801);(125.0,1.501502);(126.0,0.500501);(127.0,0.2002);(128.0,0.1001);(130.0,1.501502);(131.0,0.2002);(132.0,0.3003);(134.0,0.2002);(135.0,1.001001);(136.0,0.500501);(137.0,1.401401);(138.0,1.601602);(139.0,0.4004);(140.0,0.3003);(141.0,0.500501);(142.0,0.2002);(143.0,0.1001);(146.0,0.1001);(147.0,0.1001);(148.0,0.2002);(149.0,0.700701);(150.0,0.600601);(151.0,0.700701);(152.0,0.800801);(153.0,0.3003);(154.0,0.2002);(155.0,0.2002);(156.0,0.2002);(157.0,0.500501);(158.0,0.1001);(161.0,0.1001);(162.0,0.600601);(163.0,0.3003);(164.0,1.701702);(165.0,5.205205);(166.0,1.101101);(167.0,0.600601);(168.0,0.3003);(169.0,0.1001);(171.0,0.3003);(172.0,0.1001);(175.0,0.1001);(176.0,1.801802);(177.0,0.500501);(178.0,0.4004);(179.0,1.101101);(180.0,1.701702);(181.0,0.4004);(182.0,0.3003);(183.0,0.3003);(184.0,0.1001);(189.0,0.1001);(190.0,0.2002);(191.0,1.601602);(192.0,13.013013);(193.0,2.102102);(194.0,1.001001);(195.0,0.2002);(196.0,0.2002);(204.0,0.1001);(205.0,0.1001);(206.0,3.403403);(207.0,1.201201);(208.0,0.4004);(209.0,0.2002);(210.0,0.3003);(211.0,0.1001);(220.0,0.1001);(221.0,0.700701);(222.0,0.700701);(223.0,0.3003);(224.0,0.1001);(234.0,0.4004);(235.0,0.3003);(236.0,0.3003);(237.0,1.601602);(238.0,1.001001);(239.0,0.3003);(240.0,0.1001);(248.0,0.900901);(249.0,0.3003);(250.0,0.1001);(251.0,0.1001);(262.0,0.2002);(263.0,0.700701);(264.0,56.656657);(265.0,13.613614);(266.0,5.405405);(267.0,0.800801);(268.0,0.1001);(278.0,1.401401);(279.0,11.511512);(280.0,2.902903);(281.0,1.001001);(282.0,0.1001) | |
| GC-MS | GC-MS | Not Available | Not Available | View Spectrum | (70.0,0.077);(71.0,0.053);(72.0,0.059);(76.0,0.009);(78.0,0.005);(79.0,0.017);(80.0,0.009);(81.0,0.015);(82.0,0.013);(84.0,0.315);(85.0,0.156);(86.0,0.048);(87.0,0.012);(88.0,0.01);(89.0,0.003);(90.0,0.002);(92.0,0.01);(93.0,0.018);(94.0,0.009);(95.0,0.033);(96.0,0.022);(97.0,0.021);(98.0,0.03);(99.0,0.144);(100.0,0.099);(101.0,0.039);(102.0,0.01);(103.0,0.006);(107.0,0.009);(108.0,0.01);(109.0,0.024);(110.0,0.027);(111.0,0.114);(112.0,0.019);(113.0,0.015);(114.0,0.008);(115.0,0.008);(116.0,0.012);(117.0,0.006);(119.0,0.013);(120.0,0.01);(121.0,0.006);(122.0,0.016);(123.0,0.035);(124.0,0.019);(125.0,0.073);(126.0,0.014);(127.0,0.007);(130.0,0.035);(131.0,0.007);(132.0,0.009);(133.0,0.002);(134.0,0.005);(135.0,0.027);(136.0,0.012);(137.0,0.031);(138.0,0.039);(139.0,0.012);(140.0,0.009);(141.0,0.014);(142.0,0.006);(143.0,0.004);(146.0,0.004);(150.0,0.015);(151.0,0.018);(152.0,0.019);(153.0,0.01);(154.0,0.007);(155.0,0.007);(156.0,0.005);(157.0,0.015);(158.0,0.003);(162.0,0.016);(163.0,0.008);(164.0,0.034);(165.0,0.121);(166.0,0.026);(167.0,0.02);(168.0,0.011);(169.0,0.004);(171.0,0.008);(175.0,0.004);(176.0,0.036);(177.0,0.012);(178.0,0.011);(179.0,0.028);(180.0,0.042);(181.0,0.01);(182.0,0.008);(183.0,0.009);(190.0,0.007);(191.0,0.037);(192.0,0.276);(193.0,0.053);(194.0,0.029);(195.0,0.007);(196.0,0.007);(204.0,0.003);(205.0,0.004);(206.0,0.087);(207.0,0.033);(208.0,0.012);(209.0,0.006);(210.0,0.01);(211.0,0.004);(220.0,0.003);(221.0,0.022);(222.0,0.021);(223.0,0.009);(224.0,0.005);(234.0,0.011);(235.0,0.007);(236.0,0.009);(237.0,0.047);(238.0,0.025);(239.0,0.008);(248.0,0.024);(249.0,0.008);(250.0,0.005);(251.0,0.005);(262.0,0.005);(264.0,1.0);(265.0,0.27);(266.0,0.115);(267.0,0.019);(268.0,0.003);(278.0,0.051);(279.0,0.284);(280.0,0.092);(281.0,0.034);(282.0,0.006) | |
| GC-MS | GC-MS | Not Available | Not Available | View Spectrum | (70.0,0.11);(78.0,0.025);(79.0,0.053);(80.0,0.078);(81.0,0.118);(82.0,0.176);(83.0,0.092);(85.0,0.099);(86.0,0.044);(88.0,0.015);(89.0,0.012);(90.0,0.002);(91.0,0.028);(92.0,0.04);(93.0,0.063);(94.0,0.023);(95.0,0.054);(96.0,0.055);(97.0,0.034);(98.0,0.021);(99.0,0.137);(101.0,0.228);(102.0,0.027);(105.0,0.02);(106.0,0.011);(107.0,0.04);(108.0,0.06);(109.0,0.021);(110.0,0.092);(111.0,0.117);(112.0,0.024);(116.0,0.041);(117.0,0.017);(118.0,0.005);(119.0,0.036);(120.0,0.011);(121.0,0.019);(122.0,0.018);(123.0,0.031);(124.0,0.015);(125.0,0.008);(128.0,0.003);(130.0,0.004);(131.0,0.006);(132.0,0.017);(133.0,0.006);(134.0,0.034);(135.0,0.082);(136.0,0.017);(137.0,0.014);(138.0,0.059);(139.0,0.02);(142.0,0.001);(143.0,0.025);(144.0,0.004);(145.0,0.004);(146.0,0.002);(150.0,0.059);(151.0,0.055);(152.0,0.018);(153.0,0.009);(154.0,0.016);(156.0,0.002);(158.0,0.001);(159.0,0.001);(160.0,0.002);(161.0,0.012);(162.0,0.026);(163.0,0.009);(164.0,0.037);(165.0,0.309);(166.0,0.128);(167.0,0.026);(168.0,0.005);(171.0,0.003);(175.0,0.007);(176.0,0.023);(177.0,0.008);(178.0,0.008);(179.0,0.012);(181.0,0.01);(182.0,0.01);(188.0,0.002);(190.0,0.005);(191.0,0.006);(192.0,1.0);(193.0,0.153);(194.0,0.039);(199.0,0.003);(200.0,0.003);(202.0,0.002);(203.0,0.002);(204.0,0.006);(206.0,0.039);(207.0,0.46);(208.0,0.078);(209.0,0.028);(213.0,0.004);(214.0,0.001);(223.0,0.001);(226.0,0.003);(227.0,0.001);(232.0,0.001);(233.0,0.002);(234.0,0.001);(235.0,0.002);(238.0,0.001);(239.0,0.001);(240.0,0.001);(241.0,0.001);(245.0,0.002);(247.0,0.001);(249.0,0.001);(250.0,0.001);(251.0,0.001);(253.0,0.002);(254.0,0.001);(260.0,0.002);(261.0,0.001);(262.0,0.001);(263.0,0.001);(264.0,0.006);(265.0,0.002);(267.0,0.001);(271.0,0.006);(272.0,0.002);(274.0,0.002);(276.0,0.001);(277.0,0.001);(278.0,0.001);(280.0,0.002);(282.0,0.002);(283.0,0.002);(285.0,0.002);(286.0,0.002);(287.0,0.001);(288.0,0.001);(289.0,0.001);(290.0,0.001);(291.0,0.001);(293.0,0.001);(294.0,0.002);(295.0,0.001);(296.0,0.001);(297.0,0.003);(298.0,0.002);(299.0,0.005);(300.0,0.002);(301.0,0.003);(302.0,0.003);(303.0,0.002);(304.0,0.003);(305.0,0.007);(306.0,0.003);(307.0,0.002);(309.0,0.002);(310.0,0.002);(311.0,0.004);(312.0,0.002);(313.0,0.002);(316.0,0.001);(317.0,0.002);(318.0,0.002);(319.0,0.002);(320.0,0.001);(321.0,0.001);(322.0,0.002);(323.0,0.001);(324.0,0.001);(325.0,0.002);(326.0,0.001);(327.0,0.003);(328.0,0.001);(329.0,0.002);(330.0,0.001);(331.0,0.001);(332.0,0.002);(334.0,0.003);(335.0,0.003);(336.0,0.003);(337.0,0.003);(338.0,0.002);(340.0,0.005);(341.0,0.004);(342.0,0.004);(343.0,0.005);(344.0,0.004);(345.0,0.004);(346.0,0.004);(347.0,0.003);(350.0,0.005);(351.0,0.005);(352.0,0.005);(353.0,0.005);(354.0,0.005);(355.0,0.004);(356.0,0.003);(357.0,0.002);(360.0,0.005);(361.0,0.004);(362.0,0.003);(363.0,0.003);(364.0,0.003);(365.0,0.002);(366.0,0.001);(369.0,0.001);(372.0,0.002);(373.0,0.002);(374.0,0.001);(376.0,0.002);(377.0,0.002);(378.0,0.001);(379.0,0.001);(380.0,0.002);(381.0,0.001);(383.0,0.001);(384.0,0.003);(385.0,0.003);(386.0,0.002);(388.0,0.001);(389.0,0.002);(390.0,0.002);(391.0,0.002);(392.0,0.002);(393.0,0.002);(394.0,0.001);(396.0,0.002);(397.0,0.002);(399.0,0.002);(400.0,0.002);(401.0,0.001);(402.0,0.001);(403.0,0.002);(404.0,0.002);(406.0,0.001);(407.0,0.002);(409.0,0.002);(410.0,0.003);(411.0,0.002);(412.0,0.002);(413.0,0.002);(414.0,0.003);(415.0,0.004);(416.0,0.002);(417.0,0.003);(418.0,0.001);(419.0,0.003);(420.0,0.002);(421.0,0.002);(422.0,0.003);(423.0,0.001);(426.0,0.002);(427.0,0.003);(428.0,0.003);(429.0,0.001);(431.0,0.002);(432.0,0.002);(433.0,0.003);(434.0,0.004);(435.0,0.002);(436.0,0.002);(437.0,0.002);(438.0,0.002);(439.0,0.004);(441.0,0.001);(442.0,0.003);(443.0,0.003);(444.0,0.002);(445.0,0.003);(446.0,0.004);(447.0,0.003);(448.0,0.003);(449.0,0.003);(450.0,0.002);(451.0,0.003);(452.0,0.003);(453.0,0.002);(454.0,0.002);(455.0,0.003);(456.0,0.003);(457.0,0.003);(458.0,0.003);(459.0,0.001);(461.0,0.003);(462.0,0.003);(463.0,0.003);(464.0,0.002);(465.0,0.001);(466.0,0.003);(467.0,0.003);(468.0,0.002);(470.0,0.002);(471.0,0.001);(472.0,0.002);(473.0,0.002);(474.0,0.001);(475.0,0.002);(476.0,0.001);(477.0,0.003);(478.0,0.002);(479.0,0.001);(480.0,0.002);(481.0,0.002);(482.0,0.002);(484.0,0.001);(485.0,0.001);(486.0,0.002);(487.0,0.002);(488.0,0.003);(489.0,0.002);(490.0,0.002);(492.0,0.001);(493.0,0.002);(494.0,0.001);(496.0,0.002);(497.0,0.003);(498.0,0.002);(499.0,0.002);(500.0,0.002);(501.0,0.001);(502.0,0.003);(503.0,0.002);(504.0,0.001);(505.0,0.001);(506.0,0.003);(507.0,0.002);(508.0,0.002);(509.0,0.002);(510.0,0.002);(511.0,0.002);(512.0,0.001);(513.0,0.003);(514.0,0.003);(515.0,0.002);(516.0,0.002);(517.0,0.001);(518.0,0.002);(519.0,0.002);(520.0,0.001);(522.0,0.002);(523.0,0.002);(524.0,0.002);(525.0,0.003);(526.0,0.002);(527.0,0.002);(528.0,0.001);(529.0,0.001);(530.0,0.003);(531.0,0.002);(532.0,0.002);(533.0,0.001);(534.0,0.002);(535.0,0.002);(536.0,0.002);(537.0,0.002);(538.0,0.001);(540.0,0.001);(542.0,0.002);(543.0,0.002);(544.0,0.002);(545.0,0.002);(546.0,0.001);(547.0,0.003);(548.0,0.002);(549.0,0.001);(551.0,0.001);(552.0,0.001);(553.0,0.001);(554.0,0.001);(555.0,0.001);(556.0,0.001);(557.0,0.003);(559.0,0.001);(561.0,0.001);(562.0,0.001);(563.0,0.001);(564.0,0.002);(565.0,0.001);(566.0,0.002);(567.0,0.002);(568.0,0.001);(569.0,0.002);(571.0,0.001);(573.0,0.001);(575.0,0.001);(576.0,0.001);(579.0,0.001);(580.0,0.001);(581.0,0.001);(582.0,0.001);(583.0,0.001);(584.0,0.001);(587.0,0.001);(588.0,0.001);(589.0,0.001);(590.0,0.001);(591.0,0.001);(592.0,0.001);(594.0,0.001);(595.0,0.001);(597.0,0.001);(598.0,0.001) | |
| GC-MS | GC-MS | Not Available | Not Available | View Spectrum | (85.0,0.055);(86.0,0.029);(87.0,0.008);(89.0,0.001);(95.0,0.003);(97.0,0.008);(98.0,0.017);(99.0,0.057);(100.0,0.11);(101.0,0.014);(102.0,0.011);(103.0,0.001);(105.0,0.001);(110.0,0.002);(111.0,0.041);(112.0,0.009);(113.0,0.022);(114.0,0.013);(115.0,0.01);(116.0,0.02);(117.0,0.001);(121.0,0.002);(123.0,0.007);(124.0,0.003);(125.0,0.006);(126.0,0.006);(127.0,0.008);(128.0,0.003);(129.0,0.004);(130.0,0.139);(131.0,0.02);(132.0,0.01);(136.0,0.001);(138.0,0.028);(139.0,0.007);(140.0,0.014);(141.0,0.024);(142.0,0.01);(143.0,0.002);(144.0,0.002);(146.0,0.007);(151.0,0.002);(152.0,0.006);(153.0,0.004);(154.0,0.003);(155.0,0.006);(156.0,0.009);(157.0,0.017);(158.0,0.003);(159.0,0.001);(164.0,0.003);(165.0,0.015);(166.0,0.003);(167.0,0.029);(168.0,0.012);(169.0,0.003);(171.0,0.021);(172.0,0.008);(176.0,0.001);(178.0,0.001);(179.0,0.001);(180.0,0.007);(181.0,0.004);(182.0,0.002);(183.0,0.037);(184.0,0.005);(190.0,0.001);(191.0,0.004);(192.0,0.041);(193.0,0.005);(194.0,0.02);(195.0,0.003);(196.0,0.004);(197.0,0.002);(203.0,0.001);(206.0,0.032);(207.0,0.013);(208.0,0.001);(210.0,0.002);(212.0,0.001);(218.0,0.004);(221.0,0.033);(222.0,0.01);(223.0,0.001);(231.0,0.002);(232.0,0.002);(234.0,0.001);(235.0,0.001);(236.0,0.006);(237.0,0.029);(238.0,0.007);(239.0,0.001);(247.0,0.001);(248.0,0.063);(249.0,0.015);(250.0,0.005);(251.0,0.009);(252.0,0.005);(253.0,0.001);(254.0,0.002);(262.0,0.003);(263.0,0.012);(264.0,0.162);(265.0,0.035);(266.0,0.01);(272.0,0.001);(277.0,0.001);(278.0,0.053);(279.0,0.031);(280.0,0.008);(281.0,0.001);(286.0,0.001);(293.0,0.002);(294.0,0.001);(298.0,0.001);(302.0,0.001);(306.0,0.008);(307.0,0.007);(308.0,0.004);(309.0,0.062);(310.0,0.066);(311.0,0.022);(312.0,0.005);(320.0,0.01);(321.0,0.004);(322.0,0.005);(324.0,0.001);(325.0,0.003);(330.0,0.001);(334.0,0.006);(335.0,0.049);(336.0,1.0);(337.0,0.34);(338.0,0.153);(339.0,0.03);(340.0,0.01);(341.0,0.003);(342.0,0.002);(343.0,0.001);(344.0,0.001);(345.0,0.005);(346.0,0.001);(348.0,0.003);(350.0,0.009);(351.0,0.051);(352.0,0.017);(353.0,0.008);(354.0,0.002);(358.0,0.002);(359.0,0.004);(361.0,0.001);(363.0,0.001);(371.0,0.003);(391.0,0.001);(392.0,0.001);(403.0,0.001);(444.0,0.001);(449.0,0.001);(450.0,0.001);(454.0,0.001);(464.0,0.002);(472.0,0.001);(482.0,0.002) | |
| GC-MS | GC-EI-TOF | positive | Not Available | View Spectrum | (85.0,18.318318);(86.0,5.405405);(87.0,1.101101);(88.0,1.101101);(89.0,0.2002);(90.0,0.2002);(91.0,0.2002);(92.0,1.301301);(93.0,2.002002);(94.0,0.900901);(95.0,3.303303);(96.0,2.202202);(97.0,2.102102);(98.0,2.802803);(99.0,16.016016);(100.0,10.31031);(101.0,3.603604);(102.0,0.900901);(103.0,0.4004);(104.0,0.1001);(106.0,0.2002);(107.0,1.001001);(108.0,0.800801);(109.0,1.301301);(110.0,2.402402);(111.0,11.111111);(112.0,1.701702);(113.0,1.401401);(114.0,0.700701);(115.0,0.4004);(116.0,0.900901);(117.0,0.2002);(118.0,0.1001);(119.0,0.800801);(120.0,0.4004);(121.0,0.500501);(122.0,1.501502);(123.0,3.703704);(124.0,1.701702);(125.0,2.702703);(126.0,1.001001);(127.0,0.600601);(128.0,0.1001);(129.0,0.1001);(130.0,3.203203);(131.0,0.600601);(132.0,0.500501);(133.0,0.1001);(134.0,0.500501);(135.0,2.302302);(136.0,1.101101);(137.0,3.203203);(138.0,3.503504);(139.0,1.001001);(140.0,0.600601);(141.0,1.101101);(142.0,0.4004);(143.0,0.2002);(146.0,0.2002);(147.0,0.3003);(148.0,0.3003);(149.0,1.601602);(150.0,1.301301);(151.0,1.501502);(152.0,1.701702);(153.0,0.700701);(154.0,0.500501);(155.0,0.500501);(156.0,0.3003);(157.0,1.001001);(158.0,0.1001);(159.0,0.1001);(161.0,0.2002);(162.0,1.201201);(163.0,0.600601);(164.0,3.403403);(165.0,10.610611);(166.0,1.901902);(167.0,1.201201);(168.0,0.700701);(169.0,0.2002);(170.0,0.1001);(171.0,0.500501);(172.0,0.1001);(173.0,0.1001);(174.0,0.1001);(175.0,0.2002);(176.0,3.503504);(177.0,1.001001);(178.0,0.800801);(179.0,2.002002);(180.0,2.902903);(181.0,0.700701);(182.0,0.500501);(183.0,0.600601);(184.0,0.2002);(189.0,0.1001);(190.0,0.4004);(191.0,3.203203);(192.0,25.525526);(193.0,4.104104);(194.0,2.002002);(195.0,0.4004);(196.0,0.4004);(197.0,0.1001);(204.0,0.2002);(205.0,0.2002);(206.0,5.705706);(207.0,2.002002);(208.0,0.700701);(209.0,0.3003);(210.0,0.600601);(211.0,0.2002);(220.0,0.2002);(221.0,1.301301);(222.0,1.301301);(223.0,0.500501);(224.0,0.2002);(234.0,0.600601);(235.0,0.4004);(236.0,0.500501);(237.0,3.003003);(238.0,1.601602);(239.0,0.500501);(240.0,0.1001);(248.0,1.601602);(249.0,0.500501);(250.0,0.2002);(251.0,0.2002);(252.0,0.1001);(262.0,0.3003);(263.0,1.301301);(264.0,100.0);(265.0,24.324324);(266.0,9.50951);(267.0,1.501502);(268.0,0.2002);(270.0,0.1001);(271.0,0.1001);(272.0,0.1001);(273.0,0.1001);(274.0,0.1001);(275.0,0.1001);(278.0,2.602603);(279.0,21.321321);(280.0,5.405405);(281.0,2.002002);(282.0,0.3003) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (26.00252462,1.039435761);(27.01034922,4.463616677);(28.01817382,3.071448507);(29.02599842,1.252584803);(41.02599842,0.8855834558);(42.03382302,0.7180494343);(52.00559782,1.777131722);(53.01342242,2.081655826);(54.02124702,2.404620663);(55.02907162,3.473498256);(56.03689622,1.602643934);(57.04472082,0.9187626104);(66.02124702,0.6969099198);(68.03689622,2.502354531);(79.01649562,0.7407545355);(80.02432022,0.9477620805);(81.03214482,11.39438318);(82.03996942,3.395576069);(83.04779402,4.025096935);(93.03214482,5.336453193);(94.03996942,2.148374192);(106.0273934,4.530796251);(107.035218,3.156659672);(108.0430426,11.8846914);(109.0448803,0.7140515629);(109.0508672,4.124721921);(119.035218,0.6868979332);(133.0382912,0.7195940599);(134.0461158,1.337392665);(135.0539404,16.7132958);(136.0557781,1.255202448) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (26.00252462,1.469505323);(54.02124702,1.579302331);(55.02907162,1.540942187);(68.03689622,1.512254616);(81.03214482,7.644384226);(82.03996942,1.441683987);(83.04779402,2.93878772);(93.03214482,5.37054268);(94.03996942,2.568017169);(106.0273934,3.804971805);(107.035218,2.541860661);(108.0430426,12.49969458);(109.0508672,5.183620095);(135.0539404,29.13635848);(136.0557781,2.188199677) | |
| LC-MS/MS | Quattro_QQQ | Positive | low | View Spectrum | (118.978,2.672);(135.958,100.0) | |
| LC-MS/MS | Quattro_QQQ | Positive | med | View Spectrum | (55.215,4.109);(65.135,5.15);(67.141,15.741);(82.079,5.035);(92.039,39.12);(94.045,12.847);(108.993,4.745);(118.954,100.0);(135.887,35.648) | |
| LC-MS/MS | Quattro_QQQ | Positive | high | View Spectrum | (40.341,18.148);(55.2,28.704);(65.127,100.0);(67.102,38.704);(77.061,8.241);(82.056,6.065);(92.008,71.111);(118.861,40.37);(135.802,26.111) | |
| LC-MS/MS | LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) | Positive | Not Available | View Spectrum | (109.050551,0.001001001);(119.035071,0.016016016);(135.601925,0.001001001);(135.906663,0.001001001);(135.978516,0.002002002);(136.009969,0.001001001);(136.033641,0.003003003);(136.03484,0.001001001);(136.037237,0.001001001);(136.041733,0.001001001);(136.04443,0.001001001);(136.045929,0.001001001);(136.047727,0.001001001);(136.048926,0.001001001);(136.050125,0.001001001);(136.051324,0.001001001);(136.053722,0.004004004);(136.054921,0.002002002);(136.05672,0.006006006);(136.058818,0.008008008);(136.059717,0.003003003);(136.061216,1.0);(136.063315,0.008008008);(136.064214,0.008008008);(136.066612,0.007007007);(136.067812,0.003003003);(136.069311,0.004004004);(136.07081,0.001001001);(136.071409,0.001001001);(136.072009,0.001001001);(136.073208,0.001001001);(136.074407,0.001001001);(136.075307,0.001001001);(136.076206,0.001001001);(136.078005,0.001001001);(136.079205,0.001001001);(136.080404,0.001001001);(136.082203,0.001001001);(136.085202,0.001001001);(136.0876,0.001001001);(136.0891,0.003003003);(136.095397,0.001001001);(136.113092,0.001001001);(136.144292,0.002002002);(136.216333,0.001001001);(136.522844,0.001001001);(137.045293,0.022022022);(137.058627,0.012012012);(137.064083,0.046046046);(149.022904,0.001001001);(151.060602,0.001001001);(152.056195,0.008008008);(158.002177,0.001001001);(160.060954,0.001001001);(171.148702,0.005005005);(174.12715,0.003003003);(182.984796,0.001001001);(187.125093,0.001001001);(194.116962,0.001001001);(224.127351,0.002002002);(272.10022,0.012012012);(287.108887,0.001001001);(306.201714,0.001001001);(391.282894,0.004004004);(392.284786,0.001001001);(526.336676,0.007007007);(527.33939,0.001001001) | |
| LC-MS/MS | LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) | Positive | Not Available | View Spectrum | (119.035317,0.014014014);(135.602522,0.001001001);(135.909955,0.001001001);(135.978815,0.001001001);(136.011167,0.001001001);(136.033941,0.004004004);(136.041733,0.001001001);(136.042632,0.001001001);(136.045329,0.001001001);(136.046528,0.001001001);(136.047727,0.002002002);(136.049526,0.001001001);(136.051324,0.002002002);(136.053123,0.001001001);(136.054022,0.003003003);(136.05642,0.006006006);(136.059118,0.014014014);(136.061816,1.0);(136.063914,0.013013013);(136.064514,0.013013013);(136.066912,0.007007007);(136.069011,0.002002002);(136.06991,0.002002002);(136.071709,0.002002002);(136.073508,0.001001001);(136.075307,0.002002002);(136.076506,0.001001001);(136.077705,0.001001001);(136.078605,0.001001001);(136.079504,0.001001001);(136.081303,0.001001001);(136.083702,0.001001001);(136.0891,0.004004004);(136.112193,0.001001001);(136.144592,0.002002002);(136.213631,0.001001001);(136.523146,0.001001001);(137.045293,0.003003003);(137.05893,0.013013013);(137.061961,0.001001001);(137.064386,0.048048048);(137.066811,0.001001001);(137.067417,0.001001001);(151.061304,0.001001001);(158.002927,0.001001001);(163.061068,0.001001001);(171.149125,0.007007007);(172.97669,0.001001001);(174.127584,0.003003003);(182.984796,0.001001001);(187.12606,0.001001001);(194.117473,0.009009009);(199.179842,0.001001001);(224.127985,0.001001001);(306.202726,0.002002002);(348.060488,0.001001001);(348.0703,0.0920920921);(348.078886,0.001001001);(348.08134,0.001001001);(349.065961,0.001001001);(349.073352,0.007007007);(350.073323,0.001001001);(391.282894,0.003003003);(392.286254,0.001001001);(483.12341,0.002002002);(526.336676,0.004004004);(527.33939,0.001001001);(695.131889,0.004004004);(696.13689,0.001001001);(1042.196314,0.001001001) | |
| LC-MS/MS | LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) | Positive | Not Available | View Spectrum | (104.053009,0.3553553554);(119.110977,1.0) | |
| LC-MS/MS | LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) | Positive | Not Available | View Spectrum | (93.965027,0.2102102102);(95.087021,0.2332332332);(112.019623,0.046046046);(119.071198,1.0);(120.067688,0.2562562563);(137.068054,0.04004004) | |
| LC-MS/MS | LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) | Negative | Not Available | View Spectrum | (106.068466,0.1871871872);(107.039856,1.0) | |
| LC-MS/MS | LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) | Positive | Not Available | View Spectrum | (135.9462,0.01001001);(136.0623,1.0) | |
| LC-MS/MS | LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) | Positive | Not Available | View Spectrum | (119.035,0.3743743744);(136.0623,1.0) | |
| LC-MS/MS | LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) | Negative | Not Available | View Spectrum | (92.0255,0.0670670671);(107.0359,0.2682682683);(134.0467,1.0) | |
| LC-MS/MS | LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) | Negative | Not Available | View Spectrum | (64.0102,0.0690690691);(65.0154,0.3773773774);(68.027,0.0830830831);(90.0129,0.0890890891);(92.0258,0.7477477477);(106.0312,0.0640640641);(107.0373,1.0);(134.0467,0.7837837838) | |
| LC-MS/MS | LC-ESI-ITFT | negative | Not Available | View Spectrum | (106.068466,6.168276);(107.039856,33.001423) | |
| LC-MS/MS | LC-ESI-QTOF | negative | Not Available | View Spectrum | (92.0255,6.685714);(107.0359,26.79803);(134.0467,100.0) | |
| LC-MS/MS | LC-ESI-QTOF | negative | Not Available | View Spectrum | (64.0102,1.753);(65.0154,9.576);(68.027,2.113);(90.0129,2.272);(92.0258,18.98);(106.0312,1.636);(107.0373,25.38);(134.0467,19.89) | |
| LC-MS/MS | Not Available | negative | Not Available | View Spectrum | (61.851246,0.097368);(64.027138,0.084293);(65.012817,0.139683);(92.023964,3.083619);(92.029419,0.167491);(107.034912,14.518839);(108.038223,0.394233);(109.408722,0.086073);(121.931107,0.094291);(134.046051,100.0);(135.040634,0.303115);(135.050385,3.464122) | |
| LC-MS/MS | Not Available | negative | Not Available | View Spectrum | (55.171761,0.051684);(65.013092,0.242111);(68.023827,0.113363);(73.0718,0.090044);(92.023994,2.859571);(93.027283,0.070275);(107.034958,13.714174);(108.038361,0.318264);(134.046066,100.0);(134.893356,0.118378);(135.040665,0.177478);(135.050385,2.650081) | |
| LC-MS/MS | LC-ESI-ITFT | positive | Not Available | View Spectrum | (104.053009,35.556266);(119.110977,100.0) | |
| LC-MS/MS | LC-ESI-ITFT | positive | Not Available | View Spectrum | (93.965027,21.038745);(95.087021,23.315271);(112.019623,4.643106);(119.071198,100.0);(120.067688,25.664392);(137.068054,4.029902) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (135.9462,1.028332);(136.0623,100.0) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (119.035,10.68);(136.0623,28.54) | |
| LC-MS/MS | ESI-ITFT | positive | Not Available | View Spectrum | (119.0353,0.44871);(136.0617,100.0) | |
| LC-MS/MS | ESI-ITFT | positive | Not Available | View Spectrum | (94.04,25.326184);(119.0352,100.0) | |
| LC-MS/MS | ESI-ITFT | positive | Not Available | View Spectrum | (74.0352,2.788284);(94.04,19.93382);(119.0352,100.0) | |
| LC-MS/MS | ESI-ITFT | positive | Not Available | View Spectrum | (94.04,21.190821);(119.0352,100.0) | |
| LC-MS/MS | ESI-ITFT | positive | Not Available | View Spectrum | (78.0098,9.845135);(94.04,31.364671);(119.0352,100.0) | |
| LC-MS/MS | ESI-ITFT | positive | Not Available | View Spectrum | (136.0617,100.0) | |
| LC-MS/MS | ESI-ITFT | positive | Not Available | View Spectrum | (94.0401,0.107756);(119.0354,0.479071);(136.0617,100.0) | |
| LC-MS/MS | ESI-ITFT | positive | Not Available | View Spectrum | (94.0401,1.147987);(109.051,0.239442);(119.0354,4.245086);(136.0617,100.0) | |
| LC-MS/MS | ESI-ITFT | positive | Not Available | View Spectrum | (92.0245,0.236716);(94.0401,4.299879);(109.051,1.575677);(112.0507,0.212527);(119.0353,20.822506);(136.0618,100.0) | |
| LC-MS/MS | ESI-ITFT | positive | Not Available | View Spectrum | (65.0135,0.16112);(67.0291,1.054536);(82.0401,0.52697);(92.0244,3.742966);(94.0401,11.167847);(109.051,5.462905);(112.0507,0.630868);(119.0353,70.456986);(136.0618,100.0) | |
| LC-MS/MS | ESI-ITFT | positive | Not Available | View Spectrum | (65.0134,1.034578);(67.0291,3.2265);(77.0135,0.367175);(82.0401,1.248945);(92.0244,13.835306);(94.0401,12.197663);(109.051,8.516002);(112.0507,0.582634);(119.0353,100.0);(136.0619,53.048065) | |
| LC-MS/MS | ESI-ITFT | positive | Not Available | View Spectrum | (65.0134,3.110715);(67.0291,6.156095);(77.0135,0.822902);(82.04,1.696156);(92.0244,27.705429);(94.04,9.8061);(109.051,8.237679);(112.0506,0.576514);(119.0353,100.0);(136.0618,23.264951) | |
| LC-MS/MS | ESI-ITFT | positive | Not Available | View Spectrum | (65.0134,16.68858);(67.029,16.151162);(77.0135,4.122299);(82.04,2.672479);(92.0243,74.102526);(94.04,8.486065);(109.0509,7.080733);(112.0505,0.476272);(119.0352,100.0);(136.0618,5.535491) | |
| LC-MS/MS | ESI-ITFT | positive | Not Available | View Spectrum | (64.0054,0.15755);(65.0134,51.318206);(66.0212,0.816524);(67.029,25.299533);(77.0135,10.139976);(82.04,1.886353);(83.0241,0.279167);(92.0244,100.0);(94.04,5.299177);(109.0509,3.958452);(112.0505,0.256369);(119.0353,61.852816);(136.0619,0.781149) | |
| LC-MS/MS | APCI-ITFT | positive | Not Available | View Spectrum | (136.0618,100.0) | |
| LC-MS/MS | APCI-ITFT | positive | Not Available | View Spectrum | (82.0401,100.0) | |
| LC-MS/MS | APCI-ITFT | positive | Not Available | View Spectrum | (136.0619,100.0) | |
| LC-MS/MS | APCI-ITFT | positive | Not Available | View Spectrum | (119.0354,0.369947);(136.0619,100.0) | |
| LC-MS/MS | APCI-ITFT | positive | Not Available | View Spectrum | (94.0401,0.38826);(109.051,0.222393);(119.0354,3.723662);(136.0619,100.0) | |
| LC-MS/MS | APCI-ITFT | positive | Not Available | View Spectrum | (94.0401,2.330993);(109.051,1.625191);(119.0353,18.184223);(136.0619,100.0) | |
| LC-MS/MS | APCI-ITFT | positive | Not Available | View Spectrum | (67.0291,0.978207);(92.0245,2.164911);(94.0401,7.302478);(109.051,6.860738);(119.0354,66.723967);(136.0619,100.0) | |
| LC-MS/MS | APCI-ITFT | positive | Not Available | View Spectrum | (67.0291,1.758319);(82.0401,0.810441);(92.0244,13.855619);(94.0401,7.583553);(109.051,11.312247);(119.0353,100.0);(136.0618,49.831067) | |
| LC-MS/MS | APCI-ITFT | positive | Not Available | View Spectrum | (65.0135,1.531874);(67.0291,4.204119);(82.0401,1.688542);(92.0244,27.812444);(94.0401,4.828119);(109.0509,10.777969);(119.0353,100.0);(136.0618,18.100954) | |
| LC-MS/MS | APCI-ITFT | positive | Not Available | View Spectrum | (65.0135,15.521641);(67.0291,12.376786);(92.0244,72.290077);(94.0401,5.172028);(109.051,7.221274);(119.0353,100.0);(136.062,3.710368) | |
| LC-MS/MS | APCI-ITFT | positive | Not Available | View Spectrum | (65.0135,44.654301);(67.0292,18.00914);(92.0244,100.0);(109.0509,8.484946);(119.0353,65.533871) | |
| LC-MS/MS | Not Available | positive | Not Available | View Spectrum | (52.902843,0.022751);(53.141479,0.020321);(53.188675,0.02567);(55.029762,0.024036);(58.561794,0.021324);(62.867435,0.026336);(66.021759,0.02838);(67.029739,0.041014);(72.690437,0.035622);(72.692772,0.047568);(73.207199,0.021628);(92.892159,0.022971);(94.040283,0.31294);(96.712456,0.028225);(99.88372,0.026731);(119.035187,0.586569);(122.446861,0.024954);(135.053467,0.039868);(136.005005,0.045582);(136.010681,0.147142);(136.021317,3.50483);(136.061523,100.0);(136.115479,0.136773);(137.02446,0.058071);(137.045578,0.61424);(137.058548,0.501229);(137.064804,1.45025);(150.18718,0.02601) | |
| LC-MS/MS | Not Available | positive | Not Available | View Spectrum | (55.029804,0.023379);(56.012108,0.027365);(61.97504,0.021001);(65.461105,0.025363);(68.557686,0.027098);(72.702065,0.060743);(72.703896,0.026028);(79.429024,0.021105);(93.180244,0.021991);(94.040276,0.33457);(109.050713,0.026763);(112.050545,0.029323);(119.035202,0.710388);(135.053421,0.039241);(136.009827,0.156047);(136.021332,2.670903);(136.061554,100.0);(136.11644,0.107485);(137.02475,0.047441);(137.045563,0.623284);(137.058578,0.56556);(137.064819,1.578714) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (41.02331,4.8);(65.01431,21.2);(68.03733,3.2);(78.88651,1.2);(80.02658,3.7);(92.02514,40.9);(105.03647,2.4);(107.03676,100.0);(107.6056,1.2);(117.02132,3.8);(134.04814,51.6) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (92.0289,4.37);(107.0376,18.06);(134.0502,100.0) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (92.02399,2.86);(107.03496,13.71);(134.04607,100.0);(135.05038,2.65) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (41.02107,15.0);(64.01678,51.9);(65.01524,100.0);(68.03446,14.0) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (71.57849,1.05);(92.02397,3.27);(107.03492,15.69);(134.04604,100.0);(135.04941,2.72) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (41.01565,34.53);(64.00912,43.16);(65.01537,100.0);(66.01265,20.8);(68.02712,16.14);(79.01927,2.93);(90.01051,16.84);(92.0289,25.52);(106.0294,10.11);(107.0376,12.12);(117.0261,3.6) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (40.0205,3.9);(40.02679,4.8);(53.01631,1.9);(55.03058,43.8);(65.01499,100.0);(66.02345,4.0);(67.03062,46.1);(77.01365,17.1);(78.32145,1.4);(92.02471,74.1);(94.04052,1.6);(119.03598,23.9) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (64.0102,6.91);(65.0154,37.73);(68.027,8.33);(90.0129,8.95);(92.0258,74.78);(106.0312,6.45);(107.0373,100.0);(134.0467,78.37) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (65.01367,2.4);(92.02539,3.2);(107.03663,20.8);(134.0471,100.0) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (92.02398,4.65);(107.03495,19.4);(108.03837,2.81);(134.04604,100.0);(135.05043,22.64) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (107.0367,16.7);(134.0479,100.0) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (107.02649,2.08);(107.03665,66.73);(134.05151,100.0) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (106.0294,1.08);(107.0368,100.0);(134.048,83.28) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (106.0313,43.99);(107.0351,100.0);(108.0392,61.87);(111.9351,33.69);(113.7976,48.5);(114.6437,11.15);(117.0208,20.98);(118.0211,26.27);(120.2353,9.85);(132.0867,6.82);(134.0651,7.41) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (109.0515,3.95);(119.0354,100.0);(136.0622,75.64) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (109.0505,1.99);(119.0346,42.99);(136.0608,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (94.04,21.19);(119.0352,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (74.0352,2.79);(94.04,19.93);(119.0352,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (65.0134,3.11);(67.0291,6.16);(82.04,1.7);(92.0244,27.71);(94.04,9.81);(109.051,8.24);(119.0353,100.0);(136.0618,23.27) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (65.0126,1.71);(67.0294,2.84);(82.0406,1.1);(92.0246,6.94);(94.0396,14.58);(109.0516,3.65);(119.0355,84.16);(136.0623,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (28.0164,1.15);(38.0018,4.43);(40.0171,22.25);(43.0284,4.94);(53.013,4.12);(55.0282,26.78);(65.0129,100.0);(66.0207,2.6);(67.0285,46.02);(77.0132,9.09);(82.0398,2.6);(92.0238,86.22);(94.0388,6.24);(109.0508,3.57);(119.0349,49.04);(136.0614,1.22) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (65.0134,1.03);(67.0291,3.23);(82.0401,1.25);(92.0244,13.84);(94.0401,12.2);(109.051,8.52);(119.0353,100.0);(136.0619,53.05) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (78.0098,9.85);(94.04,31.36);(119.0352,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (136.0617,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (94.04,1.97);(119.0354,7.95);(136.0658,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (28.0163,3.2);(38.0017,4.76);(40.0173,17.19);(43.0279,3.64);(45.0425,1.14);(53.0129,4.52);(55.0279,33.17);(65.0125,100.0);(66.0189,1.4);(67.0284,38.47);(77.0136,6.74);(82.04,4.27);(92.0236,91.83);(94.0392,5.12);(109.051,3.6);(119.0344,61.07) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (94.0401,1.15);(119.0354,4.25);(136.0617,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (94.04,25.33);(119.0352,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (65.0134,51.32);(67.029,25.3);(77.0135,10.14);(82.04,1.89);(92.0244,100.0);(94.04,5.3);(109.0509,3.96);(119.0353,61.85) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (119.035,37.42);(136.0623,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (67.02749,1.45);(92.02596,5.69);(94.04011,7.62);(109.05139,1.5);(119.03631,45.28);(136.06189,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (65.0134,16.69);(67.029,16.15);(77.0135,4.12);(82.04,2.67);(92.0243,74.1);(94.04,8.49);(109.0509,7.08);(119.0352,100.0);(136.0618,5.54) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (94.0401,4.3);(109.051,1.58);(119.0353,20.82);(136.0618,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (67.0287,2.8);(82.0394,1.45);(92.0245,5.63);(94.0398,8.64);(109.0513,4.3);(119.035,67.92);(136.0612,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (119.0357,3.47);(136.0622,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (67.0291,1.05);(92.0244,3.74);(94.0401,11.17);(109.051,5.46);(119.0353,70.46);(136.0618,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (136.02133,2.67);(136.06155,100.0);(137.06482,1.58) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (40.01771,4.7);(45.04404,2.3);(53.01147,1.1);(55.02891,27.6);(65.01272,100.0);(65.59579,1.2);(67.02855,25.6);(77.01109,4.0);(82.03896,1.6);(92.02417,57.8);(94.03838,4.1);(119.03452,22.5) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (136.02132,3.5);(136.06152,100.0);(137.0648,1.45) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (102.9524,1.91);(106.975,1.4);(109.0492,5.15);(115.0525,1.33);(119.0357,100.0);(136.0576,1.07) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (41.01565,1.78);(65.01537,13.12);(66.00984,1.64);(68.02712,6.29);(80.02876,1.78);(92.0289,42.3);(107.0376,100.0);(134.0502,82.96) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (55.02887,1.1);(67.02833,8.7);(82.03878,3.8);(92.02382,6.7);(94.03942,12.2);(109.0505,5.6);(119.03439,100.0);(136.06122,67.1) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (119.03505,6.0);(136.06117,100.0) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (41.01565,19.11);(64.00912,9.96);(65.01537,88.6);(66.00984,14.52);(68.02712,24.99);(79.01927,3.86);(80.02876,3.3);(90.01051,7.6);(92.0289,93.04);(106.0294,5.35);(107.0376,100.0);(117.0224,4.56);(134.0502,22.73) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (55.0417,3.3);(67.02986,4.4);(70.05232,1.5);(82.03984,3.5);(92.03617,8.2);(94.04083,12.8);(109.05154,9.1);(119.03746,100.0);(136.06171,92.7) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (92.02393,2.2);(119.03565,4.8);(136.06113,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (28.01872406,0.0009057242);(42.03437413,0.000036932);(43.0296231,0.0001037124);(52.01872406,0.0000008967);(53.01397303,0.0008791758);(55.0296231,0.0011721276);(57.04527316,0.0001249523);(67.0296231,0.0002131607);(68.02487206,0.0002561239);(69.04527316,0.0001615123);(80.02487206,0.0043112027);(82.04052213,0.1079684448);(94.04052213,0.0118922305);(107.0357711,0.1586990117);(109.0514212,3.291510288);(119.0357711,4.934206474);(136.0623202,91.48755803) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (28.01872406,0.0618874267);(42.03437413,0.2092176157);(43.0296231,0.0762179672);(52.01872406,0.0037024092);(53.01397303,0.0022450227);(55.0296231,0.039296601);(57.04527316,0.0010445873);(67.0296231,0.0141443319);(68.02487206,0.0303667255);(69.04527316,0.1246980896);(80.02487206,0.0552425576);(82.04052213,0.697708974);(94.04052213,0.3429974426);(107.0357711,0.9795917751);(109.0514212,9.547866298);(119.0357711,13.11849273);(136.0623202,74.69527944) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (28.01872406,0.1556590626);(42.03437413,3.701751981);(43.0296231,0.8478592968);(52.01872406,0.4406707556);(53.01397303,7.462521454);(55.0296231,8.273416745);(57.04527316,1.071932077);(67.0296231,4.605231531);(68.02487206,1.53647445);(69.04527316,3.893275046);(80.02487206,1.679238011);(82.04052213,17.31519047);(94.04052213,3.31035892);(107.0357711,1.51170091);(109.0514212,18.60440936);(119.0357711,19.24070974);(136.0623202,6.34960018) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (16.01872406,0.1110673009);(26.003074,0.0462153685);(28.01872406,0.0080769276);(40.01872406,0.0016555034);(41.01397303,0.0169774292);(50.003074,0.000187442);(53.01397303,0.0433233291);(55.0296231,0.000794612);(65.01397303,0.0012927722);(66.009222,0.0334628977);(67.0296231,0.0539850239);(78.009222,0.003873125);(80.02487206,0.6807663112);(92.02487206,0.493805512);(105.020121,0.3543514232);(107.0357711,3.418473589);(117.020121,1.144134127);(134.0466701,93.58755731) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (16.01872406,0.6435170348);(26.003074,0.5992330153);(28.01872406,0.3989465224);(40.01872406,0.0342084646);(41.01397303,0.0624896261);(50.003074,0.0040488115);(53.01397303,2.079347429);(55.0296231,0.0866591291);(65.01397303,0.7416612229);(66.009222,0.1883039718);(67.0296231,0.0725701972);(78.009222,0.1974217437);(80.02487206,2.236069424);(92.02487206,1.073183832);(105.020121,1.752699691);(107.0357711,21.3000237);(117.020121,7.57056031);(134.0466701,60.95905588) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (16.01872406,0.8704258579);(26.003074,2.173229072);(28.01872406,0.0940830266);(40.01872406,0.6557943127);(41.01397303,2.976274557);(50.003074,0.1223361318);(53.01397303,9.473922273);(55.0296231,0.6382785173);(65.01397303,1.273409833);(66.009222,10.27902347);(67.0296231,0.9441909093);(78.009222,3.476187564);(80.02487206,15.40587868);(92.02487206,1.098187358);(105.020121,5.294809177);(107.0357711,20.55082669);(117.020121,12.33854942);(134.0466701,12.33459315) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Tea leaf | Teas and herbal teas | 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