Spermidine
precursor
Showing entry for Spermidine
Identification
- PhytoHub ID
- PHUB000784
- Name
- Spermidine
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 145.25
- Monoisotopic Mass
- 145.157897624
- Chemical Formula
- C7H19N3
- IUPAC Name
- (4-aminobutyl)(3-aminopropyl)amine
- InChI Key
- ATHGHQPFGPMSJY-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
- SMILES
NCCCCNCCCN
- Structure
Structure for Spermidine
Calculated Properties
- Solubility (ALOGPS)
- 3.27e+01 g/l
- LogS (ALOGPS)
- -0.65
- LogP (ALOGPS)
- -0.62
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 7
- Polar Surface Area
- 64.07
- Refractivity
- 44.968399999999995
- Polarizability
- 18.802478340004217
- Formal Charge
- 0
- Physiological Charge
- 3
- pKa (strongest basic)
- 10.676624477088431
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 16610
- PubChem
- 1102
- Chemistry Dashboard
- DTXSID4036645
- KNApSAcK
- C00001431
- MetaboLights
- MTBLC16610
- PeakForestCompound
- 000609
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Amines
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organonitrogen compounds
- Super-class
- Organic nitrogen compounds
- Sub-class
- Amines
- Direct Parent Name
- Dialkylamines
- Alternative Parent Names
- ["Hydrocarbon derivatives", "Monoalkylamines", "Organopnictogen compounds"]
- External Descriptor Annotations
- ["polyazaalkane", "triamine"]
- Substituent Names
- ["Aliphatic acyclic compound", "Hydrocarbon derivative", "Organopnictogen compound", "Primary aliphatic amine", "Primary amine", "Secondary aliphatic 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 | (42.0,0.005005005);(43.0,0.009009009);(44.0,0.004004004);(45.0,0.0920920921);(46.0,0.004004004);(55.0,0.018018018);(56.0,0.002002002);(57.0,0.002002002);(58.0,0.006006006);(59.0,0.1441441441);(60.0,0.008008008);(61.0,0.003003003);(70.0,0.005005005);(71.0,0.006006006);(73.0,1.0);(74.0,0.044044044);(75.0,0.008008008);(82.0,0.002002002);(84.0,0.019019019);(85.0,0.006006006);(86.0,0.1591591592);(87.0,0.022022022);(88.0,0.008008008);(89.0,0.001001001);(98.0,0.002002002);(99.0,0.018018018);(100.0,0.0500500501);(101.0,0.019019019);(102.0,0.026026026);(103.0,0.003003003);(104.0,0.001001001);(110.0,0.001001001);(112.0,0.003003003);(113.0,0.002002002);(114.0,0.026026026);(115.0,0.047047047);(116.0,0.3123123123);(117.0,0.042042042);(118.0,0.013013013);(119.0,0.001001001);(124.0,0.001001001);(126.0,0.01001001);(127.0,0.002002002);(128.0,0.021021021);(129.0,0.013013013);(130.0,0.022022022);(131.0,0.007007007);(132.0,0.002002002);(140.0,0.009009009);(141.0,0.005005005);(142.0,0.0590590591);(144.0,0.2592592593);(145.0,0.0790790791);(146.0,0.022022022);(154.0,0.025025025);(155.0,0.001001001);(156.0,0.2152152152);(157.0,0.1021021021);(158.0,0.017017017);(160.0,0.029029029);(161.0,0.006006006);(168.0,0.005005005);(169.0,0.001001001);(170.0,0.1281281281);(171.0,0.02002002);(172.0,0.0530530531);(173.0,0.018018018);(174.0,0.4864864865);(175.0,0.0930930931);(176.0,0.042042042);(182.0,0.003003003);(183.0,0.036036036);(184.0,0.014014014);(185.0,0.007007007);(186.0,0.0580580581);(187.0,0.017017017);(188.0,0.013013013);(189.0,0.003003003);(190.0,0.001001001);(198.0,0.005005005);(199.0,0.002002002);(200.0,0.008008008);(201.0,0.1421421421);(202.0,0.033033033);(203.0,0.013013013);(204.0,0.002002002);(209.0,0.001001001);(212.0,0.004004004);(213.0,0.004004004);(214.0,0.1431431431);(215.0,0.037037037);(216.0,0.023023023);(217.0,0.005005005);(218.0,0.004004004);(219.0,0.001001001);(220.0,0.001001001);(225.0,0.001001001);(226.0,0.003003003);(227.0,0.005005005);(228.0,0.005005005);(229.0,0.008008008);(230.0,0.004004004);(231.0,0.002002002);(232.0,0.002002002);(233.0,0.001001001);(234.0,0.001001001);(238.0,0.001001001);(239.0,0.001001001);(240.0,0.001001001);(241.0,0.005005005);(242.0,0.003003003);(243.0,0.008008008);(244.0,0.004004004);(245.0,0.003003003);(246.0,0.001001001);(247.0,0.001001001);(252.0,0.001001001);(253.0,0.001001001);(254.0,0.001001001);(255.0,0.004004004);(256.0,0.001001001);(259.0,0.004004004);(260.0,0.002002002);(261.0,0.001001001);(269.0,0.001001001);(270.0,0.001001001);(271.0,0.001001001);(273.0,0.003003003);(274.0,0.001001001);(275.0,0.001001001);(287.0,0.001001001);(301.0,0.002002002);(302.0,0.001001001);(303.0,0.0510510511);(304.0,0.016016016);(305.0,0.007007007);(306.0,0.001001001);(315.0,0.007007007);(316.0,0.003003003);(317.0,0.043043043);(318.0,0.013013013);(319.0,0.005005005);(320.0,0.001001001);(329.0,0.003003003);(330.0,0.001001001);(331.0,0.004004004);(332.0,0.001001001);(343.0,0.006006006);(344.0,0.0610610611);(345.0,0.02002002);(346.0,0.009009009);(347.0,0.002002002);(489.0,0.006006006);(490.0,0.0580580581);(491.0,0.028028028);(492.0,0.014014014);(493.0,0.004004004);(494.0,0.001001001) | |
| GC-MS | GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) | Positive | Not Available | View Spectrum | (82.0,0.039039039);(83.0,0.012012012);(84.0,0.1211211211);(85.0,0.026026026);(86.0,0.4284284284);(87.0,0.041041041);(88.0,0.023023023);(89.0,0.002002002);(91.0,0.002002002);(93.0,0.001001001);(94.0,0.002002002);(95.0,0.001001001);(96.0,0.044044044);(97.0,0.005005005);(98.0,0.024024024);(99.0,0.0500500501);(100.0,0.1191191191);(101.0,0.031031031);(102.0,0.046046046);(103.0,0.002002002);(104.0,0.001001001);(110.0,0.011011011);(111.0,0.012012012);(112.0,0.013013013);(113.0,0.004004004);(114.0,0.041041041);(115.0,0.2342342342);(116.0,0.8958958959);(117.0,0.048048048);(118.0,0.009009009);(124.0,0.001001001);(126.0,0.011011011);(127.0,0.001001001);(129.0,0.019019019);(130.0,0.008008008);(132.0,0.008008008);(133.0,0.001001001);(140.0,0.011011011);(142.0,0.032032032);(143.0,0.008008008);(144.0,1.0);(145.0,0.1151151151);(146.0,0.017017017);(147.0,0.007007007);(148.0,0.003003003);(154.0,0.0910910911);(155.0,0.018018018);(156.0,0.5645645646);(157.0,0.2232232232);(158.0,0.0520520521);(159.0,0.01001001);(160.0,0.2352352352);(161.0,0.037037037);(162.0,0.006006006);(163.0,0.001001001);(170.0,0.034034034);(171.0,0.002002002);(173.0,0.004004004);(174.0,0.0710710711);(175.0,0.037037037);(176.0,0.027027027);(177.0,0.004004004);(182.0,0.004004004);(183.0,0.042042042);(184.0,0.015015015);(185.0,0.005005005);(186.0,0.046046046);(187.0,0.011011011);(188.0,0.005005005);(189.0,0.001001001);(198.0,0.003003003);(200.0,0.0800800801);(201.0,0.0640640641);(202.0,0.024024024);(203.0,0.01001001);(204.0,0.002002002);(212.0,0.003003003);(213.0,0.004004004);(214.0,0.2032032032);(215.0,0.0530530531);(216.0,0.027027027);(217.0,0.006006006);(218.0,0.005005005);(219.0,0.001001001);(220.0,0.001001001);(221.0,0.001001001);(222.0,0.001001001);(223.0,0.001001001);(226.0,0.004004004);(227.0,0.004004004);(228.0,0.005005005);(229.0,0.01001001);(230.0,0.002002002);(231.0,0.001001001);(232.0,0.001001001);(234.0,0.001001001);(235.0,0.001001001);(236.0,0.001001001);(238.0,0.001001001);(241.0,0.003003003);(242.0,0.003003003);(243.0,0.008008008);(244.0,0.003003003);(245.0,0.003003003);(246.0,0.002002002);(247.0,0.002002002);(249.0,0.001001001);(252.0,0.001001001);(253.0,0.001001001);(255.0,0.004004004);(257.0,0.006006006);(258.0,0.002002002);(259.0,0.002002002);(260.0,0.002002002);(261.0,0.002002002);(262.0,0.001001001);(265.0,0.001001001);(268.0,0.001001001);(269.0,0.001001001);(272.0,0.001001001);(273.0,0.002002002);(275.0,0.001001001);(287.0,0.001001001);(289.0,0.001001001);(301.0,0.004004004);(302.0,0.001001001);(303.0,0.0890890891);(304.0,0.028028028);(305.0,0.015015015);(306.0,0.003003003);(315.0,0.011011011);(316.0,0.004004004);(317.0,0.0680680681);(318.0,0.022022022);(319.0,0.009009009);(320.0,0.002002002);(329.0,0.002002002);(330.0,0.001001001);(331.0,0.007007007);(332.0,0.001001001);(343.0,0.008008008);(344.0,0.0660660661);(345.0,0.024024024);(346.0,0.01001001);(347.0,0.001001001);(389.0,0.001001001);(418.0,0.001001001);(489.0,0.004004004);(490.0,0.0800800801);(491.0,0.023023023);(492.0,0.019019019);(493.0,0.003003003);(494.0,0.001001001) | |
| GC-MS | GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) | Positive | Not Available | View Spectrum | (85.0,0.028028028);(86.0,0.5925925926);(87.0,0.0670670671);(88.0,0.037037037);(89.0,0.003003003);(90.0,0.001001001);(92.0,0.001001001);(94.0,0.002002002);(95.0,0.001001001);(96.0,0.013013013);(97.0,0.006006006);(98.0,0.022022022);(99.0,0.0560560561);(100.0,0.3113113113);(101.0,0.0710710711);(102.0,0.0950950951);(103.0,0.015015015);(104.0,0.004004004);(108.0,0.001001001);(110.0,0.013013013);(111.0,0.004004004);(112.0,0.035035035);(113.0,0.018018018);(114.0,0.0770770771);(115.0,0.1431431431);(116.0,0.7417417417);(117.0,0.1021021021);(118.0,0.034034034);(119.0,0.004004004);(124.0,0.005005005);(125.0,0.002002002);(126.0,0.0540540541);(127.0,0.013013013);(128.0,0.1081081081);(129.0,0.0690690691);(130.0,0.1521521522);(131.0,0.045045045);(132.0,0.023023023);(133.0,0.004004004);(134.0,0.001001001);(138.0,0.001001001);(139.0,0.001001001);(140.0,0.034034034);(141.0,0.012012012);(142.0,0.1781781782);(143.0,0.032032032);(144.0,1.0);(145.0,0.1311311311);(146.0,0.1271271271);(147.0,0.018018018);(148.0,0.008008008);(149.0,0.001001001);(151.0,0.001001001);(152.0,0.002002002);(153.0,0.001001001);(154.0,0.0690690691);(155.0,0.02002002);(156.0,0.3903903904);(157.0,0.1651651652);(158.0,0.0580580581);(159.0,0.012012012);(160.0,0.2912912913);(161.0,0.0550550551);(162.0,0.024024024);(163.0,0.003003003);(164.0,0.001001001);(168.0,0.01001001);(169.0,0.003003003);(170.0,0.1651651652);(171.0,0.03003003);(172.0,0.2362362362);(173.0,0.0630630631);(174.0,0.5825825826);(175.0,0.1081081081);(176.0,0.048048048);(177.0,0.006006006);(178.0,0.001001001);(182.0,0.003003003);(183.0,0.025025025);(184.0,0.011011011);(185.0,0.007007007);(186.0,0.0540540541);(187.0,0.019019019);(188.0,0.016016016);(189.0,0.004004004);(190.0,0.002002002);(198.0,0.005005005);(199.0,0.003003003);(200.0,0.041041041);(201.0,0.0910910911);(202.0,0.024024024);(203.0,0.009009009);(204.0,0.002002002);(212.0,0.002002002);(213.0,0.002002002);(214.0,0.048048048);(215.0,0.015015015);(216.0,0.01001001);(217.0,0.002002002);(218.0,0.001001001);(226.0,0.001001001);(227.0,0.001001001);(228.0,0.001001001);(229.0,0.005005005);(230.0,0.001001001);(231.0,0.001001001);(241.0,0.001001001);(243.0,0.002002002);(244.0,0.001001001);(245.0,0.001001001);(255.0,0.001001001);(257.0,0.002002002);(259.0,0.002002002);(273.0,0.001001001);(303.0,0.012012012);(304.0,0.004004004);(305.0,0.001001001);(315.0,0.001001001);(317.0,0.009009009);(318.0,0.004004004);(319.0,0.001001001);(344.0,0.01001001);(345.0,0.004004004);(346.0,0.002002002);(490.0,0.006006006);(491.0,0.004004004);(492.0,0.002002002) | |
| GC-MS | GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) | Positive | Not Available | View Spectrum | (60.0,0.017017017);(61.0,0.007007007);(66.0,0.001001001);(67.0,0.001001001);(69.0,0.001001001);(70.0,0.015015015);(71.0,0.009009009);(72.0,0.026026026);(73.0,1.0);(74.0,0.0960960961);(75.0,0.03003003);(76.0,0.002002002);(77.0,0.008008008);(78.0,0.001001001);(79.0,0.003003003);(80.0,0.001001001);(81.0,0.001001001);(82.0,0.007007007);(83.0,0.003003003);(84.0,0.033033033);(85.0,0.012012012);(86.0,0.2662662663);(87.0,0.029029029);(88.0,0.016016016);(89.0,0.001001001);(96.0,0.004004004);(97.0,0.002002002);(98.0,0.009009009);(99.0,0.022022022);(100.0,0.1351351351);(101.0,0.032032032);(102.0,0.04004004);(103.0,0.006006006);(104.0,0.002002002);(110.0,0.005005005);(111.0,0.001001001);(112.0,0.013013013);(113.0,0.008008008);(114.0,0.032032032);(115.0,0.0570570571);(116.0,0.2902902903);(117.0,0.046046046);(118.0,0.014014014);(119.0,0.002002002);(124.0,0.001001001);(125.0,0.001001001);(126.0,0.021021021);(127.0,0.005005005);(128.0,0.042042042);(129.0,0.028028028);(130.0,0.0670670671);(131.0,0.021021021);(132.0,0.011011011);(133.0,0.002002002);(140.0,0.013013013);(141.0,0.004004004);(142.0,0.0690690691);(143.0,0.012012012);(144.0,0.3713713714);(145.0,0.0520520521);(146.0,0.0500500501);(147.0,0.007007007);(148.0,0.003003003);(154.0,0.025025025);(155.0,0.007007007);(156.0,0.1411411411);(157.0,0.0580580581);(158.0,0.021021021);(159.0,0.004004004);(160.0,0.1071071071);(161.0,0.02002002);(162.0,0.008008008);(163.0,0.001001001);(168.0,0.003003003);(169.0,0.001001001);(170.0,0.0600600601);(171.0,0.011011011);(172.0,0.0850850851);(173.0,0.017017017);(174.0,0.2292292292);(175.0,0.043043043);(176.0,0.02002002);(177.0,0.002002002);(182.0,0.001001001);(183.0,0.008008008);(184.0,0.004004004);(185.0,0.002002002);(186.0,0.019019019);(187.0,0.006006006);(188.0,0.005005005);(189.0,0.001001001);(198.0,0.002002002);(199.0,0.001001001);(200.0,0.01001001);(201.0,0.03003003);(202.0,0.007007007);(203.0,0.003003003);(214.0,0.017017017);(215.0,0.005005005);(216.0,0.003003003);(229.0,0.001001001);(243.0,0.001001001);(303.0,0.004004004);(304.0,0.001001001);(317.0,0.003003003);(318.0,0.001001001);(344.0,0.003003003);(345.0,0.001001001);(490.0,0.002002002);(491.0,0.001001001) | |
| GC-MS | GC-MS | Not Available | Not Available | View Spectrum | (70.0,0.221);(71.0,0.036);(72.0,0.305);(76.0,0.007);(77.0,0.011);(79.0,0.015);(80.0,0.008);(81.0,0.008);(82.0,0.239);(83.0,0.053);(84.0,0.552);(85.0,0.077);(86.0,0.896);(87.0,0.099);(88.0,0.095);(89.0,0.012);(90.0,0.004);(94.0,0.007);(96.0,0.266);(97.0,0.026);(98.0,0.121);(99.0,0.059);(100.0,0.528);(101.0,0.079);(102.0,0.142);(103.0,0.019);(104.0,0.008);(108.0,0.005);(110.0,0.077);(111.0,0.081);(112.0,0.104);(113.0,0.038);(114.0,0.101);(115.0,0.049);(116.0,0.284);(117.0,0.083);(118.0,0.023);(119.0,0.006);(124.0,0.006);(126.0,0.036);(127.0,0.012);(128.0,0.137);(129.0,0.054);(130.0,0.244);(131.0,0.083);(132.0,0.092);(133.0,0.017);(134.0,0.006);(140.0,0.02);(141.0,0.012);(142.0,0.226);(143.0,0.039);(144.0,0.048);(145.0,0.013);(146.0,0.339);(154.0,0.006);(155.0,0.012);(156.0,0.043);(157.0,0.016);(158.0,0.034);(159.0,0.008);(160.0,0.223);(161.0,0.056);(162.0,0.049);(163.0,0.008);(164.0,0.004);(170.0,0.019);(171.0,0.015);(172.0,0.448);(173.0,0.097);(174.0,1.0);(175.0,0.179);(176.0,0.076);(177.0,0.01);(183.0,0.01);(184.0,0.008);(185.0,0.009);(186.0,0.116);(187.0,0.043);(188.0,0.051);(189.0,0.012);(190.0,0.005);(198.0,0.005);(199.0,0.009);(200.0,0.655);(201.0,0.578);(202.0,0.154);(203.0,0.05);(204.0,0.008);(212.0,0.005);(213.0,0.004);(214.0,0.011);(215.0,0.016);(216.0,0.016);(217.0,0.005);(229.0,0.039);(230.0,0.009);(231.0,0.006);(243.0,0.004);(257.0,0.057);(258.0,0.013);(259.0,0.007);(271.0,0.004);(272.0,0.016);(273.0,0.004);(418.0,0.031);(419.0,0.016);(420.0,0.008) | |
| GC-MS | GC-MS | Not Available | Not Available | View Spectrum | (70.0,0.029);(71.0,0.018);(72.0,0.054);(77.0,0.007);(82.0,0.018);(84.0,0.076);(85.0,0.029);(86.0,0.639);(87.0,0.077);(88.0,0.041);(89.0,0.004);(94.0,0.002);(96.0,0.013);(97.0,0.006);(98.0,0.027);(99.0,0.063);(100.0,0.338);(101.0,0.072);(102.0,0.094);(103.0,0.016);(104.0,0.005);(110.0,0.015);(111.0,0.004);(112.0,0.038);(113.0,0.022);(114.0,0.082);(115.0,0.147);(116.0,0.806);(117.0,0.133);(118.0,0.039);(119.0,0.005);(124.0,0.005);(126.0,0.056);(127.0,0.013);(128.0,0.11);(129.0,0.081);(130.0,0.158);(131.0,0.054);(132.0,0.034);(133.0,0.007);(134.0,0.004);(138.0,0.003);(140.0,0.033);(141.0,0.012);(142.0,0.184);(143.0,0.034);(144.0,1.0);(145.0,0.141);(146.0,0.112);(154.0,0.073);(155.0,0.02);(156.0,0.423);(157.0,0.168);(158.0,0.058);(159.0,0.013);(160.0,0.342);(161.0,0.061);(162.0,0.03);(163.0,0.003);(168.0,0.011);(169.0,0.004);(170.0,0.18);(171.0,0.034);(172.0,0.267);(173.0,0.054);(174.0,0.679);(175.0,0.126);(176.0,0.058);(177.0,0.007);(182.0,0.006);(183.0,0.028);(184.0,0.014);(185.0,0.009);(186.0,0.07);(187.0,0.023);(188.0,0.02);(189.0,0.005);(198.0,0.007);(199.0,0.005);(200.0,0.043);(201.0,0.109);(202.0,0.028);(203.0,0.01);(204.0,0.003);(213.0,0.003);(214.0,0.065);(215.0,0.019);(216.0,0.015);(217.0,0.008);(227.0,0.003);(228.0,0.002);(229.0,0.007);(243.0,0.003);(303.0,0.02);(304.0,0.007);(317.0,0.013);(318.0,0.006);(344.0,0.011);(345.0,0.005);(490.0,0.013);(491.0,0.01);(492.0,0.006) | |
| GC-MS | GC-MS | Not Available | Not Available | View Spectrum | (85.0,0.013);(86.0,0.306);(87.0,0.039);(88.0,0.017);(89.0,0.004);(92.0,0.001);(95.0,0.002);(96.0,0.005);(97.0,0.006);(98.0,0.015);(99.0,0.018);(100.0,0.155);(101.0,0.024);(102.0,0.032);(103.0,0.007);(104.0,0.002);(105.0,0.001);(108.0,0.001);(110.0,0.006);(111.0,0.002);(112.0,0.03);(113.0,0.009);(114.0,0.026);(115.0,0.016);(116.0,0.054);(117.0,0.029);(118.0,0.006);(119.0,0.004);(120.0,0.001);(121.0,0.001);(123.0,0.001);(124.0,0.002);(125.0,0.002);(126.0,0.021);(127.0,0.004);(128.0,0.243);(129.0,0.039);(130.0,0.081);(131.0,0.042);(132.0,0.017);(133.0,0.029);(134.0,0.005);(135.0,0.003);(137.0,0.001);(139.0,0.001);(140.0,0.007);(141.0,0.006);(142.0,0.08);(143.0,0.015);(144.0,0.021);(145.0,0.007);(146.0,0.035);(150.0,0.001);(154.0,0.003);(155.0,0.004);(156.0,0.019);(157.0,0.007);(158.0,0.018);(159.0,0.006);(160.0,0.021);(161.0,0.005);(162.0,0.003);(163.0,0.001);(168.0,0.001);(169.0,0.002);(170.0,0.007);(171.0,0.005);(172.0,0.061);(173.0,0.015);(174.0,1.0);(175.0,0.184);(176.0,0.08);(177.0,0.008);(183.0,0.002);(184.0,0.003);(185.0,0.004);(186.0,0.027);(187.0,0.006);(188.0,0.023);(189.0,0.005);(190.0,0.004);(191.0,0.001);(197.0,0.002);(198.0,0.002);(199.0,0.002);(200.0,0.021);(201.0,0.01);(202.0,0.006);(203.0,0.002);(204.0,0.003);(205.0,0.002);(206.0,0.001);(208.0,0.001);(209.0,0.001);(211.0,0.001);(213.0,0.003);(214.0,0.009);(215.0,0.003);(216.0,0.006);(217.0,0.002);(218.0,0.002);(219.0,0.001);(220.0,0.001);(225.0,0.002);(226.0,0.001);(227.0,0.002);(229.0,0.002);(230.0,0.001);(231.0,0.001);(243.0,0.001);(246.0,0.001);(247.0,0.001);(248.0,0.006);(249.0,0.001);(260.0,0.001);(261.0,0.001);(274.0,0.005);(275.0,0.002);(276.0,0.001);(287.0,0.001);(288.0,0.002);(289.0,0.002);(315.0,0.006);(316.0,0.001);(317.0,0.001);(372.0,0.001);(374.0,0.001);(375.0,0.002);(420.0,0.001);(421.0,0.005);(422.0,0.003);(423.0,0.002);(475.0,0.006);(476.0,0.022);(477.0,0.01);(478.0,0.005);(479.0,0.002) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (86.05,20.64795);(87.05,2.391221);(88.1,1.571412);(89.1,0.181234);(90.1,0.058873);(91.1,0.035385);(92.1,0.016821);(93.1,0.037539);(94.1,0.060104);(95.1,0.07754);(96.1,2.675329);(97.1,0.378058);(98.1,1.481257);(99.1,2.804357);(100.1,13.952346);(101.1,2.612456);(102.1,5.474352);(103.1,0.764013);(104.1,0.253133);(105.1,0.020718);(106.1,0.013334);(107.1,0.023693);(108.1,0.039796);(109.1,0.042873);(110.1,1.120635);(111.15,1.17479);(112.1,2.090293);(113.15,0.699397);(114.1,3.750527);(115.15,9.912481);(116.15,56.243852);(117.15,7.289358);(118.15,2.311117);(119.15,0.21026);(120.1,0.041129);(121.1,0.045232);(122.1,0.020308);(123.1,0.00318);(124.1,0.162259);(125.15,0.079078);(126.15,3.039745);(127.15,0.698166);(128.15,7.26905);(129.15,6.144415);(130.15,6.540627);(131.15,2.151114);(132.1,1.249458);(133.15,0.266364);(134.1,0.087899);(135.1,0.025539);(136.1,0.010257);(137.1,0.011077);(138.1,0.058873);(139.2,0.06636);(140.15,2.09819);(141.25,0.698884);(142.2,13.861575);(143.25,2.548455);(144.2,100.0);(145.2,12.862686);(146.2,9.19934);(147.15,1.305459);(148.15,0.469136);(149.1,0.058463);(150.1,0.035385);(151.1,0.068822);(152.15,0.083694);(153.2,0.046155);(154.2,5.050242);(155.25,1.29274);(156.2,35.714366);(157.2,17.442663);(158.2,4.45895);(159.25,1.095609);(160.2,26.969496);(161.2,5.165834);(162.15,2.659636);(163.15,0.364417);(164.25,0.119284);(165.3,0.034257);(166.3,0.042052);(167.2,0.041744);(168.15,0.699602);(169.25,0.236312);(170.2,16.118537);(171.25,2.883127);(172.15,25.95953);(173.2,4.826546);(174.15,56.182108);(175.15,9.987251);(176.15,4.446231);(177.15,0.539394);(178.15,0.118771);(179.2,0.013026);(180.2,0.025847);(181.2,0.022872);(182.2,0.293031);(183.2,2.352862);(184.2,0.886887);(185.15,0.507804);(186.15,5.571071);(187.15,1.749364);(188.15,2.172961);(189.15,0.455187);(190.15,0.151695);(191.1,0.035078);(192.1,0.037642);(193.1,0.015487);(194.1,0.021539);(195.1,0.014667);(196.1,0.014052);(197.1,0.059181);(198.15,0.406879);(199.15,0.333852);(200.15,14.372251);(201.15,20.475947);(202.1,5.153115);(203.15,1.846391);(204.1,0.305954);(205.1,0.056206);(206.1,0.022359);(207.05,0.163285);(207.7,0.035078);(208.75,0.116925);(209.7,0.043078);(210.7,0.022359);(212.15,0.222055);(213.25,0.250979);(214.15,5.542456);(215.15,1.702696);(216.15,1.533975);(217.2,0.355186);(218.15,0.179183);(219.1,0.092002);(220.1,0.027693);(221.1,0.018975);(222.1,0.015693);(223.1,0.001436);(225.1,0.011077);(226.15,0.102566);(227.15,0.121541);(228.15,0.189439);(229.2,1.157046);(230.2,0.293544);(231.2,0.265441);(232.2,0.102976);(233.2,0.063796);(234.2,0.025026);(235.2,0.016308);(236.2,0.002256);(237.2,0.006359);(238.2,0.006154);(239.2,0.016205);(240.2,0.031795);(241.2,0.157131);(242.2,0.102361);(243.2,0.305954);(244.2,0.21344);(245.2,0.145849);(246.2,0.052411);(247.2,0.016);(248.2,0.005539);(249.2,0.010257);(250.2,0.012103);(251.2,0.006154);(252.2,0.011693);(253.2,0.033231);(254.2,0.009641);(255.25,0.345544);(256.25,0.114874);(257.25,1.851622);(258.2,0.525035);(259.2,0.386058);(260.2,0.091694);(261.2,0.059283);(262.2,0.027283);(263.2,0.005333);(264.2,0.014359);(265.2,0.004513);(266.2,0.006462);(267.2,0.012718);(268.2,0.005949);(269.2,0.014564);(270.2,0.033539);(271.25,0.186978);(272.25,0.659704);(273.25,0.334365);(274.2,0.084719);(275.2,0.035488);(276.2,0.009641);(277.2,0.005539);(279.2,0.007487);(280.2,0.005333);(281.2,0.048001);(282.2,0.015385);(283.2,0.023693);(284.2,0.013744);(285.2,0.015795);(286.2,0.007795);(287.2,0.071181);(288.2,0.004821);(289.2,0.016513);(290.2,0.028);(291.2,0.03077);(292.2,0.020308);(293.2,0.014154);(294.2,0.005641);(295.2,0.006974);(297.2,0.011077);(298.2,0.005539);(299.2,0.01518);(300.2,0.021949);(301.2,0.118361);(302.3,0.056514);(303.3,2.963539);(304.25,0.953145);(305.25,0.43652);(306.35,0.101438);(307.3,0.039283);(308.3,0.008);(309.3,0.019077);(310.3,0.011385);(311.3,0.003077);(312.3,0.008308);(313.3,0.010769);(314.3,0.005333);(315.3,0.320724);(316.35,0.133848);(317.3,2.14096);(318.3,0.673037);(319.3,0.304005);(320.3,0.060514);(321.3,0.015795);(322.3,0.001333);(324.3,0.015385);(325.3,0.00759);(326.3,0.010257);(327.3,0.010462);(328.3,0.013539);(329.3,0.145849);(330.3,0.066873);(331.3,0.128925);(332.3,0.07836);(333.3,0.026975);(334.3,0.007282);(335.3,0.006359);(336.3,0.001436);(338.3,0.001641);(339.3,0.005026);(340.3,0.003385);(341.3,0.026667);(342.3,0.010769);(343.35,0.173131);(344.3,2.274091);(345.3,0.792424);(346.3,0.323493);(347.3,0.090463);(348.3,0.026667);(350.3,0.006667);(351.3,0.011693);(353.3,0.008308);(354.3,0.004205);(355.3,0.011898);(356.3,0.007282);(357.3,0.006974);(358.3,0.013231);(359.3,0.013744);(360.3,0.016);(361.3,0.015693);(362.3,0.019795);(363.3,0.01518);(364.3,0.004513);(365.3,0.011077);(366.3,0.011077);(368.3,0.011385);(369.3,0.007795);(371.3,0.000308);(372.3,0.011898);(373.3,0.004);(374.3,0.008103);(375.3,0.006154);(376.3,0.006974);(377.3,0.01159);(378.3,0.012205);(379.3,0.000821);(380.3,0.013334);(381.3,0.00318);(382.3,0.00318);(383.3,0.004718);(384.3,0.012103);(385.3,0.005846);(386.3,0.002256);(387.3,0.005539);(388.3,0.006462);(389.3,0.093335);(390.3,0.040821);(391.3,0.012718);(392.3,0.00318);(393.3,0.002256);(394.3,0.009744);(396.3,0.005846);(397.3,0.012923);(398.3,0.006667);(399.3,0.005846);(400.3,0.00718);(401.3,0.011077);(402.3,0.016205);(404.3,0.009949);(405.3,0.014052);(406.3,0.009128);(407.3,0.00718);(408.3,0.006974);(412.3,0.006974);(413.3,0.006667);(414.3,0.008308);(415.3,0.013846);(416.3,0.046667);(417.3,0.041231);(418.35,1.809057);(419.35,0.777347);(420.3,0.375186);(421.3,0.095797);(422.3,0.026975);(423.3,0.007487);(424.3,0.008923);(425.3,0.002974);(426.3,0.006359);(427.3,0.000615);(428.3,0.007487);(429.3,0.008821);(430.3,0.020308);(431.3,0.013846);(432.3,0.030565);(433.35,0.111284);(434.3,0.05077);(435.3,0.041231);(437.3,0.008821);(438.3,0.002256);(439.3,0.010257);(440.3,0.001846);(441.3,0.002256);(442.3,0.003077);(443.3,0.006359);(444.3,0.007487);(445.3,0.006667);(448.3,0.005846);(449.3,0.009949);(450.3,0.002462);(451.3,0.006154);(452.3,0.002667);(453.3,0.007282);(454.3,0.001846);(455.3,0.00841);(456.3,0.004718);(457.3,0.001026);(458.3,0.001641);(459.3,0.004205);(461.3,0.009744);(462.3,0.010462);(463.3,0.004308);(465.3,0.00318);(466.3,0.006769);(467.3,0.004513);(468.3,0.004);(470.3,0.007487);(472.3,0.003385);(473.3,0.008923);(474.3,0.012923);(475.3,0.010257);(476.3,0.008616);(477.3,0.008923);(479.3,0.010462);(480.3,0.009231);(481.3,0.00718);(482.3,0.012923);(483.3,0.005333);(484.3,0.007795);(485.3,0.006974);(486.3,0.006769);(487.3,0.001333);(488.3,0.023693);(489.4,0.047693);(490.4,2.892974);(491.4,1.410691);(492.4,0.815809);(493.4,0.275595);(494.4,0.080617);(495.4,0.03077);(496.4,0.001641);(497.4,0.001846);(498.4,0.004308) | |
| GC-MS | GC-EI-TOF | positive | Not Available | View Spectrum | (42.0,0.500501);(43.0,0.900901);(44.0,0.4004);(45.0,9.209209);(46.0,0.4004);(55.0,1.801802);(56.0,0.2002);(57.0,0.2002);(58.0,0.600601);(59.0,14.414414);(60.0,0.800801);(61.0,0.3003);(70.0,0.500501);(71.0,0.600601);(73.0,100.0);(74.0,4.404404);(75.0,0.800801);(82.0,0.2002);(84.0,1.901902);(85.0,0.600601);(86.0,15.915916);(87.0,2.202202);(88.0,0.800801);(89.0,0.1001);(98.0,0.2002);(99.0,1.801802);(100.0,5.005005);(101.0,1.901902);(102.0,2.602603);(103.0,0.3003);(104.0,0.1001);(110.0,0.1001);(112.0,0.3003);(113.0,0.2002);(114.0,2.602603);(115.0,4.704705);(116.0,31.231231);(117.0,4.204204);(118.0,1.301301);(119.0,0.1001);(124.0,0.1001);(126.0,1.001001);(127.0,0.2002);(128.0,2.102102);(129.0,1.301301);(130.0,2.202202);(131.0,0.700701);(132.0,0.2002);(140.0,0.900901);(141.0,0.500501);(142.0,5.905906);(144.0,25.925926);(145.0,7.907908);(146.0,2.202202);(154.0,2.502503);(155.0,0.1001);(156.0,21.521522);(157.0,10.21021);(158.0,1.701702);(160.0,2.902903);(161.0,0.600601);(168.0,0.500501);(169.0,0.1001);(170.0,12.812813);(171.0,2.002002);(172.0,5.305305);(173.0,1.801802);(174.0,48.648649);(175.0,9.309309);(176.0,4.204204);(182.0,0.3003);(183.0,3.603604);(184.0,1.401401);(185.0,0.700701);(186.0,5.805806);(187.0,1.701702);(188.0,1.301301);(189.0,0.3003);(190.0,0.1001);(198.0,0.500501);(199.0,0.2002);(200.0,0.800801);(201.0,14.214214);(202.0,3.303303);(203.0,1.301301);(204.0,0.2002);(209.0,0.1001);(212.0,0.4004);(213.0,0.4004);(214.0,14.314314);(215.0,3.703704);(216.0,2.302302);(217.0,0.500501);(218.0,0.4004);(219.0,0.1001);(220.0,0.1001);(225.0,0.1001);(226.0,0.3003);(227.0,0.500501);(228.0,0.500501);(229.0,0.800801);(230.0,0.4004);(231.0,0.2002);(232.0,0.2002);(233.0,0.1001);(234.0,0.1001);(238.0,0.1001);(239.0,0.1001);(240.0,0.1001);(241.0,0.500501);(242.0,0.3003);(243.0,0.800801);(244.0,0.4004);(245.0,0.3003);(246.0,0.1001);(247.0,0.1001);(252.0,0.1001);(253.0,0.1001);(254.0,0.1001);(255.0,0.4004);(256.0,0.1001);(259.0,0.4004);(260.0,0.2002);(261.0,0.1001);(269.0,0.1001);(270.0,0.1001);(271.0,0.1001);(273.0,0.3003);(274.0,0.1001);(275.0,0.1001);(287.0,0.1001);(301.0,0.2002);(302.0,0.1001);(303.0,5.105105);(304.0,1.601602);(305.0,0.700701);(306.0,0.1001);(315.0,0.700701);(316.0,0.3003);(317.0,4.304304);(318.0,1.301301);(319.0,0.500501);(320.0,0.1001);(329.0,0.3003);(330.0,0.1001);(331.0,0.4004);(332.0,0.1001);(343.0,0.600601);(344.0,6.106106);(345.0,2.002002);(346.0,0.900901);(347.0,0.2002);(489.0,0.600601);(490.0,5.805806);(491.0,2.802803);(492.0,1.401401);(493.0,0.4004);(494.0,0.1001) | |
| GC-MS | GC-EI-TOF | positive | Not Available | View Spectrum | (82.0,3.903904);(83.0,1.201201);(84.0,12.112112);(85.0,2.602603);(86.0,42.842843);(87.0,4.104104);(88.0,2.302302);(89.0,0.2002);(91.0,0.2002);(93.0,0.1001);(94.0,0.2002);(95.0,0.1001);(96.0,4.404404);(97.0,0.500501);(98.0,2.402402);(99.0,5.005005);(100.0,11.911912);(101.0,3.103103);(102.0,4.604605);(103.0,0.2002);(104.0,0.1001);(110.0,1.101101);(111.0,1.201201);(112.0,1.301301);(113.0,0.4004);(114.0,4.104104);(115.0,23.423423);(116.0,89.58959);(117.0,4.804805);(118.0,0.900901);(124.0,0.1001);(126.0,1.101101);(127.0,0.1001);(129.0,1.901902);(130.0,0.800801);(132.0,0.800801);(133.0,0.1001);(140.0,1.101101);(142.0,3.203203);(143.0,0.800801);(144.0,100.0);(145.0,11.511512);(146.0,1.701702);(147.0,0.700701);(148.0,0.3003);(154.0,9.109109);(155.0,1.801802);(156.0,56.456456);(157.0,22.322322);(158.0,5.205205);(159.0,1.001001);(160.0,23.523524);(161.0,3.703704);(162.0,0.600601);(163.0,0.1001);(170.0,3.403403);(171.0,0.2002);(173.0,0.4004);(174.0,7.107107);(175.0,3.703704);(176.0,2.702703);(177.0,0.4004);(182.0,0.4004);(183.0,4.204204);(184.0,1.501502);(185.0,0.500501);(186.0,4.604605);(187.0,1.101101);(188.0,0.500501);(189.0,0.1001);(198.0,0.3003);(200.0,8.008008);(201.0,6.406406);(202.0,2.402402);(203.0,1.001001);(204.0,0.2002);(212.0,0.3003);(213.0,0.4004);(214.0,20.32032);(215.0,5.305305);(216.0,2.702703);(217.0,0.600601);(218.0,0.500501);(219.0,0.1001);(220.0,0.1001);(221.0,0.1001);(222.0,0.1001);(223.0,0.1001);(226.0,0.4004);(227.0,0.4004);(228.0,0.500501);(229.0,1.001001);(230.0,0.2002);(231.0,0.1001);(232.0,0.1001);(234.0,0.1001);(235.0,0.1001);(236.0,0.1001);(238.0,0.1001);(241.0,0.3003);(242.0,0.3003);(243.0,0.800801);(244.0,0.3003);(245.0,0.3003);(246.0,0.2002);(247.0,0.2002);(249.0,0.1001);(252.0,0.1001);(253.0,0.1001);(255.0,0.4004);(257.0,0.600601);(258.0,0.2002);(259.0,0.2002);(260.0,0.2002);(261.0,0.2002);(262.0,0.1001);(265.0,0.1001);(268.0,0.1001);(269.0,0.1001);(272.0,0.1001);(273.0,0.2002);(275.0,0.1001);(287.0,0.1001);(289.0,0.1001);(301.0,0.4004);(302.0,0.1001);(303.0,8.908909);(304.0,2.802803);(305.0,1.501502);(306.0,0.3003);(315.0,1.101101);(316.0,0.4004);(317.0,6.806807);(318.0,2.202202);(319.0,0.900901);(320.0,0.2002);(329.0,0.2002);(330.0,0.1001);(331.0,0.700701);(332.0,0.1001);(343.0,0.800801);(344.0,6.606607);(345.0,2.402402);(346.0,1.001001);(347.0,0.1001);(389.0,0.1001);(418.0,0.1001);(489.0,0.4004);(490.0,8.008008);(491.0,2.302302);(492.0,1.901902);(493.0,0.3003);(494.0,0.1001) | |
| GC-MS | GC-EI-TOF | positive | Not Available | View Spectrum | (85.0,2.802803);(86.0,59.259259);(87.0,6.706707);(88.0,3.703704);(89.0,0.3003);(90.0,0.1001);(92.0,0.1001);(94.0,0.2002);(95.0,0.1001);(96.0,1.301301);(97.0,0.600601);(98.0,2.202202);(99.0,5.605606);(100.0,31.131131);(101.0,7.107107);(102.0,9.50951);(103.0,1.501502);(104.0,0.4004);(108.0,0.1001);(110.0,1.301301);(111.0,0.4004);(112.0,3.503504);(113.0,1.801802);(114.0,7.707708);(115.0,14.314314);(116.0,74.174174);(117.0,10.21021);(118.0,3.403403);(119.0,0.4004);(124.0,0.500501);(125.0,0.2002);(126.0,5.405405);(127.0,1.301301);(128.0,10.810811);(129.0,6.906907);(130.0,15.215215);(131.0,4.504505);(132.0,2.302302);(133.0,0.4004);(134.0,0.1001);(138.0,0.1001);(139.0,0.1001);(140.0,3.403403);(141.0,1.201201);(142.0,17.817818);(143.0,3.203203);(144.0,100.0);(145.0,13.113113);(146.0,12.712713);(147.0,1.801802);(148.0,0.800801);(149.0,0.1001);(151.0,0.1001);(152.0,0.2002);(153.0,0.1001);(154.0,6.906907);(155.0,2.002002);(156.0,39.039039);(157.0,16.516517);(158.0,5.805806);(159.0,1.201201);(160.0,29.129129);(161.0,5.505506);(162.0,2.402402);(163.0,0.3003);(164.0,0.1001);(168.0,1.001001);(169.0,0.3003);(170.0,16.516517);(171.0,3.003003);(172.0,23.623624);(173.0,6.306306);(174.0,58.258258);(175.0,10.810811);(176.0,4.804805);(177.0,0.600601);(178.0,0.1001);(182.0,0.3003);(183.0,2.502503);(184.0,1.101101);(185.0,0.700701);(186.0,5.405405);(187.0,1.901902);(188.0,1.601602);(189.0,0.4004);(190.0,0.2002);(198.0,0.500501);(199.0,0.3003);(200.0,4.104104);(201.0,9.109109);(202.0,2.402402);(203.0,0.900901);(204.0,0.2002);(212.0,0.2002);(213.0,0.2002);(214.0,4.804805);(215.0,1.501502);(216.0,1.001001);(217.0,0.2002);(218.0,0.1001);(226.0,0.1001);(227.0,0.1001);(228.0,0.1001);(229.0,0.500501);(230.0,0.1001);(231.0,0.1001);(241.0,0.1001);(243.0,0.2002);(244.0,0.1001);(245.0,0.1001);(255.0,0.1001);(257.0,0.2002);(259.0,0.2002);(273.0,0.1001);(303.0,1.201201);(304.0,0.4004);(305.0,0.1001);(315.0,0.1001);(317.0,0.900901);(318.0,0.4004);(319.0,0.1001);(344.0,1.001001);(345.0,0.4004);(346.0,0.2002);(490.0,0.600601);(491.0,0.4004);(492.0,0.2002) | |
| GC-MS | GC-EI-TOF | positive | Not Available | View Spectrum | (60.0,1.701702);(61.0,0.700701);(66.0,0.1001);(67.0,0.1001);(69.0,0.1001);(70.0,1.501502);(71.0,0.900901);(72.0,2.602603);(73.0,100.0);(74.0,9.60961);(75.0,3.003003);(76.0,0.2002);(77.0,0.800801);(78.0,0.1001);(79.0,0.3003);(80.0,0.1001);(81.0,0.1001);(82.0,0.700701);(83.0,0.3003);(84.0,3.303303);(85.0,1.201201);(86.0,26.626627);(87.0,2.902903);(88.0,1.601602);(89.0,0.1001);(96.0,0.4004);(97.0,0.2002);(98.0,0.900901);(99.0,2.202202);(100.0,13.513514);(101.0,3.203203);(102.0,4.004004);(103.0,0.600601);(104.0,0.2002);(110.0,0.500501);(111.0,0.1001);(112.0,1.301301);(113.0,0.800801);(114.0,3.203203);(115.0,5.705706);(116.0,29.029029);(117.0,4.604605);(118.0,1.401401);(119.0,0.2002);(124.0,0.1001);(125.0,0.1001);(126.0,2.102102);(127.0,0.500501);(128.0,4.204204);(129.0,2.802803);(130.0,6.706707);(131.0,2.102102);(132.0,1.101101);(133.0,0.2002);(140.0,1.301301);(141.0,0.4004);(142.0,6.906907);(143.0,1.201201);(144.0,37.137137);(145.0,5.205205);(146.0,5.005005);(147.0,0.700701);(148.0,0.3003);(154.0,2.502503);(155.0,0.700701);(156.0,14.114114);(157.0,5.805806);(158.0,2.102102);(159.0,0.4004);(160.0,10.710711);(161.0,2.002002);(162.0,0.800801);(163.0,0.1001);(168.0,0.3003);(169.0,0.1001);(170.0,6.006006);(171.0,1.101101);(172.0,8.508509);(173.0,1.701702);(174.0,22.922923);(175.0,4.304304);(176.0,2.002002);(177.0,0.2002);(182.0,0.1001);(183.0,0.800801);(184.0,0.4004);(185.0,0.2002);(186.0,1.901902);(187.0,0.600601);(188.0,0.500501);(189.0,0.1001);(198.0,0.2002);(199.0,0.1001);(200.0,1.001001);(201.0,3.003003);(202.0,0.700701);(203.0,0.3003);(214.0,1.701702);(215.0,0.500501);(216.0,0.3003);(229.0,0.1001);(243.0,0.1001);(303.0,0.4004);(304.0,0.1001);(317.0,0.3003);(318.0,0.1001);(344.0,0.3003);(345.0,0.1001);(490.0,0.2002);(491.0,0.1001) | |
| GC-MS | GC-MS | Not Available | Not Available | View Spectrum | (70.0,0.221);(71.0,0.036);(72.0,0.305);(76.0,0.007);(77.0,0.011);(79.0,0.015);(80.0,0.008);(81.0,0.008);(82.0,0.239);(83.0,0.053);(84.0,0.552);(85.0,0.077);(86.0,0.896);(87.0,0.099);(88.0,0.095);(89.0,0.012);(90.0,0.004);(94.0,0.007);(96.0,0.266);(97.0,0.026);(98.0,0.121);(99.0,0.059);(100.0,0.528);(101.0,0.079);(102.0,0.142);(103.0,0.019);(104.0,0.008);(108.0,0.005);(110.0,0.077);(111.0,0.081);(112.0,0.104);(113.0,0.038);(114.0,0.101);(115.0,0.049);(116.0,0.284);(117.0,0.083);(118.0,0.023);(119.0,0.006);(124.0,0.006);(126.0,0.036);(127.0,0.012);(128.0,0.137);(129.0,0.054);(130.0,0.244);(131.0,0.083);(132.0,0.092);(133.0,0.017);(134.0,0.006);(140.0,0.02);(141.0,0.012);(142.0,0.226);(143.0,0.039);(144.0,0.048);(145.0,0.013);(146.0,0.339);(154.0,0.006);(155.0,0.012);(156.0,0.043);(157.0,0.016);(158.0,0.034);(159.0,0.008);(160.0,0.223);(161.0,0.056);(162.0,0.049);(163.0,0.008);(164.0,0.004);(170.0,0.019);(171.0,0.015);(172.0,0.448);(173.0,0.097);(174.0,1.0);(175.0,0.179);(176.0,0.076);(177.0,0.01);(183.0,0.01);(184.0,0.008);(185.0,0.009);(186.0,0.116);(187.0,0.043);(188.0,0.051);(189.0,0.012);(190.0,0.005);(198.0,0.005);(199.0,0.009);(200.0,0.655);(201.0,0.578);(202.0,0.154);(203.0,0.05);(204.0,0.008);(212.0,0.005);(213.0,0.004);(214.0,0.011);(215.0,0.016);(216.0,0.016);(217.0,0.005);(229.0,0.039);(230.0,0.009);(231.0,0.006);(243.0,0.004);(257.0,0.057);(258.0,0.013);(259.0,0.007);(271.0,0.004);(272.0,0.016);(273.0,0.004);(418.0,0.031);(419.0,0.016);(420.0,0.008) | |
| GC-MS | GC-MS | Not Available | Not Available | View Spectrum | (70.0,0.029);(71.0,0.018);(72.0,0.054);(77.0,0.007);(82.0,0.018);(84.0,0.076);(85.0,0.029);(86.0,0.639);(87.0,0.077);(88.0,0.041);(89.0,0.004);(94.0,0.002);(96.0,0.013);(97.0,0.006);(98.0,0.027);(99.0,0.063);(100.0,0.338);(101.0,0.072);(102.0,0.094);(103.0,0.016);(104.0,0.005);(110.0,0.015);(111.0,0.004);(112.0,0.038);(113.0,0.022);(114.0,0.082);(115.0,0.147);(116.0,0.806);(117.0,0.133);(118.0,0.039);(119.0,0.005);(124.0,0.005);(126.0,0.056);(127.0,0.013);(128.0,0.11);(129.0,0.081);(130.0,0.158);(131.0,0.054);(132.0,0.034);(133.0,0.007);(134.0,0.004);(138.0,0.003);(140.0,0.033);(141.0,0.012);(142.0,0.184);(143.0,0.034);(144.0,1.0);(145.0,0.141);(146.0,0.112);(154.0,0.073);(155.0,0.02);(156.0,0.423);(157.0,0.168);(158.0,0.058);(159.0,0.013);(160.0,0.342);(161.0,0.061);(162.0,0.03);(163.0,0.003);(168.0,0.011);(169.0,0.004);(170.0,0.18);(171.0,0.034);(172.0,0.267);(173.0,0.054);(174.0,0.679);(175.0,0.126);(176.0,0.058);(177.0,0.007);(182.0,0.006);(183.0,0.028);(184.0,0.014);(185.0,0.009);(186.0,0.07);(187.0,0.023);(188.0,0.02);(189.0,0.005);(198.0,0.007);(199.0,0.005);(200.0,0.043);(201.0,0.109);(202.0,0.028);(203.0,0.01);(204.0,0.003);(213.0,0.003);(214.0,0.065);(215.0,0.019);(216.0,0.015);(217.0,0.008);(227.0,0.003);(228.0,0.002);(229.0,0.007);(243.0,0.003);(303.0,0.02);(304.0,0.007);(317.0,0.013);(318.0,0.006);(344.0,0.011);(345.0,0.005);(490.0,0.013);(491.0,0.01);(492.0,0.006) | |
| GC-MS | GC-MS | Not Available | Not Available | View Spectrum | (85.0,0.013);(86.0,0.306);(87.0,0.039);(88.0,0.017);(89.0,0.004);(92.0,0.001);(95.0,0.002);(96.0,0.005);(97.0,0.006);(98.0,0.015);(99.0,0.018);(100.0,0.155);(101.0,0.024);(102.0,0.032);(103.0,0.007);(104.0,0.002);(105.0,0.001);(108.0,0.001);(110.0,0.006);(111.0,0.002);(112.0,0.03);(113.0,0.009);(114.0,0.026);(115.0,0.016);(116.0,0.054);(117.0,0.029);(118.0,0.006);(119.0,0.004);(120.0,0.001);(121.0,0.001);(123.0,0.001);(124.0,0.002);(125.0,0.002);(126.0,0.021);(127.0,0.004);(128.0,0.243);(129.0,0.039);(130.0,0.081);(131.0,0.042);(132.0,0.017);(133.0,0.029);(134.0,0.005);(135.0,0.003);(137.0,0.001);(139.0,0.001);(140.0,0.007);(141.0,0.006);(142.0,0.08);(143.0,0.015);(144.0,0.021);(145.0,0.007);(146.0,0.035);(150.0,0.001);(154.0,0.003);(155.0,0.004);(156.0,0.019);(157.0,0.007);(158.0,0.018);(159.0,0.006);(160.0,0.021);(161.0,0.005);(162.0,0.003);(163.0,0.001);(168.0,0.001);(169.0,0.002);(170.0,0.007);(171.0,0.005);(172.0,0.061);(173.0,0.015);(174.0,1.0);(175.0,0.184);(176.0,0.08);(177.0,0.008);(183.0,0.002);(184.0,0.003);(185.0,0.004);(186.0,0.027);(187.0,0.006);(188.0,0.023);(189.0,0.005);(190.0,0.004);(191.0,0.001);(197.0,0.002);(198.0,0.002);(199.0,0.002);(200.0,0.021);(201.0,0.01);(202.0,0.006);(203.0,0.002);(204.0,0.003);(205.0,0.002);(206.0,0.001);(208.0,0.001);(209.0,0.001);(211.0,0.001);(213.0,0.003);(214.0,0.009);(215.0,0.003);(216.0,0.006);(217.0,0.002);(218.0,0.002);(219.0,0.001);(220.0,0.001);(225.0,0.002);(226.0,0.001);(227.0,0.002);(229.0,0.002);(230.0,0.001);(231.0,0.001);(243.0,0.001);(246.0,0.001);(247.0,0.001);(248.0,0.006);(249.0,0.001);(260.0,0.001);(261.0,0.001);(274.0,0.005);(275.0,0.002);(276.0,0.001);(287.0,0.001);(288.0,0.002);(289.0,0.002);(315.0,0.006);(316.0,0.001);(317.0,0.001);(372.0,0.001);(374.0,0.001);(375.0,0.002);(420.0,0.001);(421.0,0.005);(422.0,0.003);(423.0,0.002);(475.0,0.006);(476.0,0.022);(477.0,0.01);(478.0,0.005);(479.0,0.002) | |
| GC-MS | GC-EI-TOF | positive | Not Available | View Spectrum | (85.0,3.903904);(86.0,99.299299);(87.0,10.510511);(88.0,5.805806);(89.0,0.600601);(90.0,0.1001);(92.0,0.1001);(94.0,0.1001);(95.0,0.1001);(96.0,1.401401);(97.0,0.900901);(98.0,3.303303);(99.0,7.907908);(100.0,49.349349);(101.0,10.510511);(102.0,12.812813);(103.0,2.202202);(104.0,0.500501);(105.0,0.1001);(109.0,0.1001);(110.0,1.601602);(111.0,0.500501);(112.0,4.304304);(113.0,2.502503);(114.0,10.31031);(115.0,17.717718);(116.0,91.891892);(117.0,14.514515);(118.0,4.304304);(119.0,0.500501);(120.0,0.1001);(124.0,0.4004);(125.0,0.2002);(126.0,6.906907);(127.0,1.601602);(128.0,13.513514);(129.0,9.009009);(130.0,21.021021);(131.0,6.606607);(132.0,3.303303);(133.0,0.600601);(134.0,0.1001);(138.0,0.1001);(139.0,0.2002);(140.0,4.004004);(141.0,1.401401);(142.0,21.021021);(143.0,3.703704);(144.0,100.0);(145.0,13.713714);(146.0,13.513514);(147.0,2.002002);(148.0,0.800801);(149.0,0.1001);(151.0,0.1001);(152.0,0.1001);(153.0,0.1001);(154.0,8.008008);(155.0,2.102102);(156.0,46.746747);(157.0,17.417417);(158.0,6.306306);(159.0,1.301301);(160.0,35.135135);(161.0,6.406406);(162.0,2.902903);(163.0,0.3003);(168.0,1.101101);(169.0,0.3003);(170.0,18.218218);(171.0,3.303303);(172.0,29.62963);(173.0,5.805806);(174.0,68.268268);(175.0,12.612613);(176.0,5.505506);(177.0,0.600601);(178.0,0.1001);(182.0,0.3003);(183.0,2.502503);(184.0,1.201201);(185.0,0.600601);(186.0,6.706707);(187.0,2.102102);(188.0,1.701702);(189.0,0.3003);(190.0,0.1001);(198.0,0.500501);(199.0,0.3003);(200.0,3.503504);(201.0,8.508509);(202.0,2.202202);(203.0,0.700701);(204.0,0.1001);(212.0,0.1001);(213.0,0.2002);(214.0,5.505506);(215.0,1.601602);(216.0,1.001001);(217.0,0.2002);(218.0,0.1001);(226.0,0.1001);(227.0,0.2002);(228.0,0.1001);(229.0,0.4004);(230.0,0.1001);(241.0,0.1001);(243.0,0.2002);(244.0,0.1001);(255.0,0.1001);(257.0,0.1001);(259.0,0.1001);(273.0,0.1001);(303.0,1.201201);(304.0,0.4004);(305.0,0.1001);(315.0,0.1001);(317.0,0.800801);(318.0,0.2002);(319.0,0.1001);(344.0,0.600601);(345.0,0.2002);(346.0,0.1001);(490.0,0.4004);(491.0,0.4004);(492.0,0.2002) | |
| GC-MS | GC-EI-TOF | positive | Not Available | View Spectrum | (85.0,9.60961);(86.0,100.0);(87.0,11.111111);(88.0,10.510511);(89.0,0.900901);(90.0,0.3003);(94.0,0.4004);(95.0,0.2002);(96.0,28.228228);(97.0,3.103103);(98.0,12.812813);(99.0,6.606607);(100.0,55.555556);(101.0,8.308308);(102.0,14.314314);(103.0,2.402402);(104.0,0.700701);(108.0,0.3003);(109.0,0.2002);(110.0,7.707708);(111.0,8.108108);(112.0,10.11011);(113.0,3.703704);(114.0,10.01001);(115.0,4.704705);(116.0,26.526527);(117.0,7.607608);(118.0,2.102102);(119.0,0.4004);(121.0,0.1001);(124.0,0.4004);(125.0,0.3003);(126.0,3.803804);(127.0,1.101101);(128.0,12.912913);(129.0,5.005005);(130.0,22.322322);(131.0,7.607608);(132.0,8.708709);(133.0,1.401401);(134.0,0.500501);(138.0,0.1001);(139.0,0.1001);(140.0,1.801802);(141.0,1.001001);(142.0,20.42042);(143.0,3.603604);(144.0,3.903904);(145.0,0.800801);(146.0,30.13013);(147.0,5.705706);(148.0,2.402402);(149.0,0.3003);(154.0,0.500501);(155.0,0.800801);(156.0,3.803804);(157.0,1.201201);(158.0,2.902903);(159.0,0.600601);(160.0,20.02002);(161.0,5.105105);(162.0,4.104104);(163.0,0.500501);(164.0,0.1001);(168.0,0.2002);(169.0,0.2002);(170.0,1.601602);(171.0,1.101101);(172.0,39.63964);(173.0,8.608609);(174.0,83.083083);(175.0,15.415415);(176.0,6.606607);(177.0,0.600601);(178.0,0.1001);(182.0,0.1001);(183.0,0.600601);(184.0,0.500501);(185.0,0.500501);(186.0,9.409409);(187.0,3.303303);(188.0,4.304304);(189.0,0.800801);(190.0,0.3003);(198.0,0.2002);(199.0,0.600601);(200.0,52.452452);(201.0,47.647648);(202.0,12.512513);(203.0,4.204204);(204.0,0.500501);(205.0,0.1001);(212.0,0.3003);(213.0,0.2002);(214.0,0.700701);(215.0,1.201201);(216.0,1.201201);(217.0,0.3003);(218.0,0.1001);(227.0,0.1001);(229.0,3.103103);(230.0,0.600601);(231.0,0.3003);(243.0,0.2002);(255.0,0.1001);(257.0,4.804805);(258.0,1.001001);(259.0,0.4004);(271.0,0.2002);(272.0,1.001001);(273.0,0.3003);(417.0,0.1001);(418.0,1.901902);(419.0,1.301301);(420.0,0.500501);(421.0,0.2002) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (28.01817382,1.293905198);(29.02599842,0.9429638932);(30.03382302,27.26737441);(31.04164762,1.192102681);(32.04947222,0.9022877246);(42.03382302,2.056856205);(43.04164762,1.393070558);(44.04947222,5.720706915);(56.04947222,2.867458562);(57.05729682,0.818082718);(58.06512142,4.377487947);(70.06512142,2.284310199);(71.07294602,1.237578695);(72.08077062,5.007964893);(73.07601922,1.41420835);(86.08384382,0.8416374672);(87.09166842,17.54716722);(88.09424941,0.9436664381);(88.09949302,1.223511344);(89.10731762,1.496074139);(100.099493,1.072504586);(101.1073176,6.044792117);(102.1151422,1.021996382);(103.1229668,1.171613941);(114.1151422,1.48128549);(115.1229668,2.701183612);(116.1307914,1.204690805);(128.1307914,0.8901764281);(129.138616,1.633634692);(144.1495138,0.7823971972);(145.1573384,1.167309191) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (28.01817382,1.191134256);(30.03382302,25.2527341);(31.04164762,1.075569411);(42.03382302,1.961261522);(43.04164762,1.256891795);(44.04947222,5.543562957);(56.04947222,2.681046724);(58.06512142,3.998420593);(70.06512142,2.184582595);(71.07294602,1.116599944);(72.08077062,1.854550057);(73.07601922,1.412886281);(87.09166842,15.84930961);(88.09949302,1.103377724);(89.10731762,1.349826324);(101.1073176,5.723718033);(103.1229668,1.057083535);(114.1151422,1.335840833);(115.1229668,2.474222363);(116.1307914,1.08692699);(129.138616,1.473939729) | |
| LC-MS/MS | Quattro_QQQ | Positive | low | View Spectrum | (72.05,100.0);(75.04,12.075);(112.02,8.795);(129.02,25.514);(146.04,77.594) | |
| LC-MS/MS | Quattro_QQQ | Positive | med | View Spectrum | (72.0,100.0);(84.0,29.138);(112.0,4.341) | |
| LC-MS/MS | Quattro_QQQ | Positive | high | View Spectrum | (70.0,6.819);(72.0,100.0);(84.0,42.134) | |
| LC-MS/MS | LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) | Positive | Not Available | View Spectrum | (100.112037,0.008008008);(101.096083,0.001001001);(102.012921,0.011011011);(102.033748,0.006006006);(102.114976,0.001001001);(102.535519,0.001001001);(103.018679,0.001001001);(106.991982,0.006006006);(110.019964,0.005005005);(111.020256,0.002002002);(112.018128,0.001001001);(112.091391,0.001001001);(112.107981,0.001001001);(112.108429,0.001001001);(112.110223,0.001001001);(112.112017,0.1251251251);(112.114035,0.002002002);(112.116053,0.001001001);(112.132648,0.001001001);(113.11536,0.007007007);(113.963604,0.001001001);(116.524079,0.004004004);(116.976328,0.001001001);(118.942645,0.001001001);(120.023638,0.005005005);(121.002695,0.001001001);(122.964119,0.001001001);(125.986481,0.001001001);(128.107257,0.001001001);(129.113346,0.001001001);(129.127757,0.003003003);(129.134409,0.001001001);(129.136349,0.001001001);(129.138844,0.1401401401);(129.140507,0.001001001);(129.141062,0.002002002);(129.143556,0.001001001);(129.144665,0.001001001);(129.16435,0.001001001);(130.005528,0.001001001);(130.008048,0.0580580581);(130.010568,0.001001001);(130.141989,0.009009009);(130.491827,0.001001001);(133.079206,0.001001001);(134.986925,0.041041041);(135.945576,0.001001001);(136.021355,0.001001001);(137.132609,0.01001001);(138.480119,0.001001001);(139.982321,0.008008008);(140.951461,0.001001001);(141.516095,0.005005005);(141.95881,0.021021021);(143.039987,0.026026026);(145.653882,0.001001001);(145.993479,0.001001001);(146.073145,0.001001001);(146.108165,0.001001001);(146.134522,0.005005005);(146.139527,0.001001001);(146.144199,0.001001001);(146.145534,0.001001001);(146.147536,0.001001001);(146.148871,0.001001001);(146.150873,0.001001001);(146.152876,0.001001001);(146.153543,0.001001001);(146.15421,0.001001001);(146.154878,0.001001001);(146.155545,0.001001001);(146.157548,0.003003003);(146.158883,0.005005005);(146.159884,0.006006006);(146.160886,0.001001001);(146.162554,0.01001001);(146.165225,1.0);(146.168229,0.011011011);(146.16923,0.003003003);(146.170899,0.006006006);(146.172234,0.004004004);(146.174237,0.001001001);(146.177575,0.001001001);(146.178243,0.001001001);(146.179244,0.001001001);(146.180246,0.001001001);(146.181247,0.001001001);(146.182249,0.001001001);(146.183584,0.001001001);(146.184252,0.001001001);(146.185587,0.001001001);(146.190929,0.001001001);(146.195937,0.005005005);(146.198942,0.001001001);(146.222652,0.001001001);(146.257726,0.002002002);(146.337274,0.001001001);(146.679265,0.001001001);(147.162295,0.007007007);(147.16533,0.001001001);(147.168365,0.0700700701);(147.1714,0.001001001);(148.018121,0.005005005);(148.171307,0.001001001);(149.023248,0.025025025);(149.966469,0.001001001);(149.987631,0.001001001);(150.026498,0.001001001);(150.521288,0.003003003);(151.096379,0.002002002);(152.997658,0.012012012);(154.990433,0.001001001);(155.106762,0.001001001);(155.143256,0.007007007);(157.89944,0.001001001);(157.938423,0.001001001);(157.96842,0.003003003);(157.983047,0.001001001);(157.984547,0.001001001);(157.986798,0.001001001);(157.992049,0.001001001);(157.9943,0.001001001);(157.9958,0.003003003);(157.996925,0.003003003);(157.998051,0.001001001);(157.999551,0.006006006);(158.002927,0.5695695696);(158.006304,0.006006006);(158.007429,0.001001001);(158.009305,0.003003003);(158.010806,0.002002002);(158.013057,0.001001001);(158.01981,0.001001001);(158.037446,0.003003003);(158.067471,0.001001001);(158.096003,0.007007007);(158.106893,0.001001001);(158.196302,0.001001001);(158.961247,0.011011011);(158.99305,0.001001001);(158.999488,0.001001001);(159.005926,0.02002002);(159.099511,0.001001001);(159.968813,0.001001001);(160.006653,0.002002002);(162.998158,0.002002002);(163.133065,0.025025025);(164.136124,0.001001001);(167.012934,0.002002002);(167.033727,0.004004004);(167.976768,0.001001001);(170.096285,0.005005005);(171.034572,0.007007007);(171.138553,0.009009009);(171.14109,0.001001001);(171.142782,0.001001001);(171.145742,0.001001001);(171.149548,0.1051051051);(171.152086,0.001001001);(171.152932,0.001001001);(171.156738,0.001001001);(172.152452,0.007007007);(174.033876,0.001001001);(174.128018,0.047047047);(174.13149,0.001001001);(175.089843,0.002002002);(175.130986,0.003003003);(176.013337,0.032032032);(179.063653,0.009009009);(182.985263,0.028028028);(183.988035,0.001001001);(184.180513,0.001001001);(184.984814,0.001001001);(186.184865,0.001001001);(186.955984,0.009009009);(187.126544,0.023023023);(188.129475,0.001001001);(190.993035,0.005005005);(194.117473,0.001001001);(195.087107,0.001001001);(195.12211,0.002002002);(195.993002,0.001001001);(199.029665,0.0580580581);(199.180373,0.016016016);(199.987762,0.002002002);(200.032108,0.001001001);(200.183421,0.001001001);(202.028386,0.001001001);(203.222581,0.001001001);(204.007907,0.001001001);(207.007714,0.002002002);(207.984967,0.004004004);(208.190213,0.001001001);(209.022802,0.001001001);(216.20658,0.001001001);(220.111375,0.001001001);(222.960701,0.003003003);(223.063867,0.034034034);(224.06272,0.001001001);(224.066521,0.001001001);(225.060006,0.001001001);(226.158371,0.001001001);(227.982221,0.001001001);(228.231451,0.001001001);(233.174638,0.007007007);(246.089099,0.001001001);(247.942871,0.001001001);(250.955176,0.003003003);(263.987242,0.001001001);(277.199902,0.003003003);(279.158552,0.006006006);(279.162076,0.001001001);(280.162057,0.001001001);(282.221186,0.003003003);(282.224768,0.001001001);(320.293539,0.001001001);(321.225628,0.001001001);(327.299023,0.002002002);(329.295578,0.001001001);(391.14989,0.001001001);(391.25658,0.001001001);(391.260966,0.001001001);(391.271198,0.001001001);(391.284356,0.1891891892);(391.293128,0.001001001);(391.297514,0.001001001);(391.30921,0.001001001);(391.41889,0.001001001);(392.287721,0.044044044);(393.289058,0.003003003);(419.313189,0.001001001);(426.35669,0.003003003);(427.376183,0.001001001);(436.339497,0.003003003);(437.343196,0.001001001);(463.860113,0.001001001);(464.371917,0.001001001);(475.379199,0.002002002);(507.252182,0.004004004);(508.254933,0.001001001);(1221.987792,0.001001001);(1321.992409,0.001001001) | |
| LC-MS/MS | LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) | Positive | Not Available | View Spectrum | (58.052601,0.0510510511);(72.003418,0.6546546547);(74.944992,0.2772772773);(84.040985,0.001001001);(112.054367,0.2202202202);(129.067474,1.0);(129.844879,0.001001001) | |
| LC-MS/MS | LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) | Positive | Not Available | View Spectrum | (72.970001,0.001001001);(79.044121,0.001001001);(89.051979,0.001001001);(106.954575,0.3533533534);(107.879761,0.001001001);(108.90947,0.001001001);(110.99852,0.001001001);(113.941757,0.008008008);(116.933609,1.0);(117.745422,0.001001001);(124.942551,0.002002002);(129.983185,0.002002002);(139.135574,0.001001001);(140.163025,0.001001001);(141.015198,0.001001001);(149.043747,0.001001001);(158.057449,0.004004004);(175.153214,0.001001001);(175.849472,0.001001001) | |
| LC-MS/MS | LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) | Positive | Not Available | View Spectrum | (113.0504,0.004004004);(121.112747,0.007007007);(121.986084,0.001001001);(149.002808,1.0);(149.756348,0.002002002);(166.968811,0.2622622623);(171.248535,0.005005005);(251.033356,0.001001001);(256.421906,0.001001001);(257.904999,0.002002002);(259.768005,0.019019019);(260.720978,0.0800800801);(279.121674,0.3053053053);(293.08371,0.001001001);(345.275879,0.002002002);(363.984344,0.001001001) | |
| LC-MS/MS | LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) | Positive | Not Available | View Spectrum | (100.112037,0.008008008);(101.096275,0.001001001);(102.014283,0.001001001);(102.034527,0.001001001);(102.061203,0.001001001);(102.08146,0.001001001);(102.097047,0.003003003);(102.107765,0.001001001);(102.110104,0.002002002);(102.110883,0.001001001);(102.111858,0.003003003);(102.113417,0.008008008);(102.114976,0.5195195195);(102.116731,0.009009009);(102.11829,0.003003003);(102.119654,0.002002002);(102.120239,0.001001001);(102.121993,0.001001001);(102.122773,0.001001001);(102.124138,0.001001001);(102.13291,0.003003003);(102.148509,0.001001001);(102.168987,0.001001001);(102.215819,0.001001001);(102.61342,0.003003003);(102.614795,0.001001001);(102.616562,0.0500500501);(102.618329,0.001001001);(103.118094,0.001001001);(110.019964,0.001001001);(112.091391,0.001001001);(112.106412,0.001001001);(112.108429,0.001001001);(112.109999,0.003003003);(112.112017,0.1671671672);(112.114035,0.002002002);(112.115829,0.001001001);(112.132648,0.001001001);(113.115132,0.008008008);(116.524079,0.001001001);(128.106983,0.001001001);(128.571092,0.001001001);(129.113069,0.001001001);(129.127757,0.001001001);(129.131637,0.001001001);(129.134132,0.001001001);(129.136349,0.004004004);(129.138567,0.2852852853);(129.141062,0.004004004);(129.143279,0.001001001);(129.14522,0.001001001);(129.146051,0.001001001);(129.164072,0.002002002);(130.007768,0.001001001);(130.141709,0.015015015);(130.491545,0.001001001);(133.079206,0.001001001);(137.132609,0.004004004);(138.479811,0.001001001);(139.982008,0.003003003);(140.950829,0.001001001);(141.95881,0.011011011);(145.653882,0.001001001);(145.992812,0.001001001);(146.072811,0.001001001);(146.107498,0.001001001);(146.134522,0.005005005);(146.138192,0.001001001);(146.142196,0.001001001);(146.148871,0.001001001);(146.149872,0.001001001);(146.151541,0.001001001);(146.152542,0.001001001);(146.153877,0.001001001);(146.156547,0.003003003);(146.157882,0.002002002);(146.159884,0.005005005);(146.162221,0.014014014);(146.165225,1.0);(146.168229,0.014014014);(146.170899,0.004004004);(146.172902,0.003003003);(146.174237,0.002002002);(146.175572,0.001001001);(146.176908,0.001001001);(146.178243,0.001001001);(146.180914,0.001001001);(146.182249,0.001001001);(146.187591,0.001001001);(146.191597,0.001001001);(146.195937,0.005005005);(146.222652,0.001001001);(146.257392,0.002002002);(146.337608,0.001001001);(146.678929,0.001001001);(147.161958,0.005005005);(147.16533,0.001001001);(147.168365,0.0680680681);(147.1714,0.001001001);(148.171307,0.001001001);(149.022904,0.009009009);(151.034655,0.001001001);(151.096379,0.001001001);(155.142891,0.002002002);(158.002552,0.011011011);(158.096003,0.001001001);(158.961247,0.002002002);(158.992672,0.001001001);(163.132671,0.016016016);(167.012526,0.001001001);(167.033727,0.001001001);(167.976357,0.001001001);(170.095866,0.002002002);(171.13813,0.004004004);(171.145742,0.001001001);(171.149125,0.0770770771);(171.152932,0.001001001);(172.152452,0.003003003);(172.180614,0.001001001);(174.127584,0.029029029);(175.089406,0.001001001);(175.130548,0.001001001);(179.063653,0.005005005);(182.984796,0.009009009);(182.987134,0.001001001);(186.184865,0.001001001);(186.955501,0.002002002);(187.12606,0.018018018);(190.992536,0.002002002);(194.116962,0.001001001);(195.12211,0.001001001);(195.993002,0.001001001);(199.180373,0.006006006);(199.987228,0.001001001);(200.184491,0.001001001);(202.385211,0.001001001);(202.940515,0.001001001);(203.071635,0.001001001);(203.128494,0.001001001);(203.172794,0.004004004);(203.178811,0.001001001);(203.197959,0.001001001);(203.202883,0.001001001);(203.204524,0.001001001);(203.209449,0.002002002);(203.21109,0.001001001);(203.214373,0.004004004);(203.218203,0.01001001);(203.223128,0.8308308308);(203.228053,0.01001001);(203.232431,0.003003003);(203.235715,0.002002002);(203.237904,0.002002002);(203.242282,0.001001001);(203.244471,0.001001001);(203.24885,0.001001001);(203.251039,0.001001001);(203.266365,0.001001001);(203.273481,0.004004004);(203.317281,0.001001001);(203.374243,0.001001001);(203.506333,0.001001001);(204.06571,0.001001001);(204.21997,0.005005005);(204.226034,0.0810810811);(204.230996,0.001001001);(205.229163,0.001001001);(208.189645,0.002002002);(216.20598,0.001001001);(217.201394,0.001001001);(220.111375,0.001001001);(223.063237,0.002002002);(224.062086,0.001001001);(228.231451,0.001001001);(233.173966,0.004004004);(277.199902,0.001001001);(278.203372,0.001001001);(279.158552,0.002002002);(282.220291,0.001001001);(297.252717,0.001001001);(297.754787,0.001001001);(303.146081,0.001001001);(321.225628,0.001001001);(391.271198,0.001001001);(391.284356,0.0760760761);(391.291666,0.001001001);(391.297514,0.001001001);(392.286254,0.013013013);(393.289058,0.001001001);(426.35669,0.001001001);(427.376183,0.001001001);(436.339497,0.001001001);(441.412091,0.001001001);(475.379199,0.001001001) | |
| LC-MS/MS | LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) | Positive | Not Available | View Spectrum | (58.046574,0.038038038);(79.611679,0.003003003);(81.544685,0.002002002);(85.080551,0.0770770771);(90.538589,0.001001001);(93.630447,1.0);(94.365173,0.001001001);(112.146286,0.001001001);(129.144333,0.008008008);(146.070724,0.0600600601);(186.168915,0.003003003) | |
| LC-MS/MS | LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) | Positive | Not Available | View Spectrum | (57.951824,0.0540540541);(71.985756,0.6546546547);(75.025009,0.2772772773);(83.896774,0.001001001);(88.971863,0.001001001);(112.020737,0.2392392392);(112.620773,0.001001001);(127.165894,0.001001001);(129.128494,1.0);(136.990128,0.001001001);(137.632858,0.001001001) | |
| LC-MS/MS | LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) | Positive | Not Available | View Spectrum | (72.082863,0.003003003);(84.126968,0.003003003);(112.072922,0.1501501502);(129.085663,1.0);(185.209702,0.001001001) | |
| LC-MS/MS | LC-ESI-QQ (API3000, Applied Biosystems) | Positive | Not Available | View Spectrum | (50.1,0.013013013);(64.0,0.001001001);(68.3,0.001001001);(72.1,0.0530530531);(73.7,0.001001001);(75.2,0.018018018);(77.9,0.021021021);(82.2,0.002002002);(83.4,0.001001001);(84.1,0.001001001);(86.1,0.001001001);(87.1,0.001001001);(88.0,0.001001001);(93.0,0.001001001);(96.3,0.001001001);(97.3,0.001001001);(99.2,0.001001001);(101.0,0.001001001);(101.9,0.001001001);(103.1,0.001001001);(104.1,0.001001001);(109.0,0.001001001);(110.0,0.001001001);(111.1,0.004004004);(112.2,0.022022022);(114.2,0.005005005);(116.1,0.001001001);(124.7,0.002002002);(128.1,0.001001001);(129.0,0.0820820821);(145.1,0.001001001);(146.3,1.0);(205.0,0.001001001);(248.5,0.001001001) | |
| LC-MS/MS | LC-ESI-QQ (API3000, Applied Biosystems) | Positive | Not Available | View Spectrum | (44.1,0.001001001);(55.1,0.001001001);(57.1,0.001001001);(58.3,0.024024024);(61.0,0.001001001);(69.2,0.002002002);(71.2,0.002002002);(72.1,1.0);(73.0,0.001001001);(75.2,0.0660660661);(78.1,0.001001001);(82.2,0.001001001);(83.2,0.006006006);(84.1,0.0500500501);(86.0,0.001001001);(87.2,0.001001001);(88.2,0.001001001);(89.0,0.001001001);(93.0,0.001001001);(97.1,0.001001001);(98.2,0.001001001);(101.1,0.001001001);(102.0,0.002002002);(103.0,0.001001001);(103.8,0.001001001);(111.1,0.004004004);(112.1,0.3003003003);(114.2,0.004004004);(129.2,0.1071071071);(135.3,0.001001001);(146.4,0.0570570571) | |
| LC-MS/MS | LC-ESI-QQ (API3000, Applied Biosystems) | Positive | Not Available | View Spectrum | (40.9,0.001001001);(42.2,0.001001001);(44.0,0.001001001);(55.2,0.007007007);(58.1,0.0560560561);(66.8,0.001001001);(69.1,0.004004004);(70.2,0.007007007);(71.5,0.01001001);(72.1,1.0);(73.9,0.001001001);(75.1,0.006006006);(76.9,0.001001001);(79.2,0.001001001);(81.8,0.001001001);(83.4,0.002002002);(84.2,0.2302302302);(85.9,0.001001001);(91.1,0.001001001);(96.8,0.001001001);(97.9,0.001001001);(102.2,0.001001001);(112.1,0.1081081081);(114.3,0.001001001);(127.9,0.001001001);(129.4,0.002002002);(146.2,0.001001001) | |
| LC-MS/MS | LC-ESI-QQ (API3000, Applied Biosystems) | Positive | Not Available | View Spectrum | (30.1,0.008008008);(41.0,0.004004004);(41.9,0.004004004);(42.9,0.003003003);(44.1,0.007007007);(55.3,0.033033033);(55.7,0.002002002);(58.2,0.0770770771);(66.9,0.001001001);(68.4,0.001001001);(68.9,0.006006006);(69.9,0.013013013);(72.0,1.0);(73.9,0.001001001);(77.2,0.002002002);(83.0,0.001001001);(84.2,0.3853853854);(97.9,0.002002002);(110.2,0.001001001);(112.3,0.023023023) | |
| LC-MS/MS | LC-ESI-QQ (API3000, Applied Biosystems) | Positive | Not Available | View Spectrum | (30.2,0.028028028);(41.3,0.031031031);(42.0,0.031031031);(43.8,0.027027027);(44.4,0.006006006);(55.2,0.0940940941);(55.5,0.012012012);(56.5,0.011011011);(58.1,0.1011011011);(66.4,0.008008008);(68.9,0.011011011);(70.2,0.028028028);(72.0,1.0);(81.2,0.003003003);(84.1,0.3693693694) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (58.067,3.47317);(72.082,90.53473);(75.093,16.22229);(84.084,1.1092);(112.115,21.78035);(118.07,8.24443);(129.141,42.50463);(146.063,15.35064);(146.168,100.0) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (55.057,0.46303);(58.068,10.01344);(70.068,0.42309);(72.082,100.0);(75.093,1.85409);(84.084,13.87742);(91.057,3.32701);(112.115,20.0514);(117.061,0.79557);(118.07,10.05259);(129.142,1.67023) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (42.036,0.71353);(55.057,3.82576);(56.053,0.58022);(58.068,13.77429);(65.041,0.70967);(70.067,1.35462);(72.082,100.0);(84.084,33.47871);(90.048,0.36139);(91.056,14.45545);(112.115,4.62482);(117.061,3.56917);(118.07,3.59383) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (39.025,0.62967);(41.041,1.65094);(42.036,5.34665);(43.045,0.72535);(44.052,1.48629);(53.042,0.7743);(55.057,16.70301);(56.052,2.61659);(58.068,18.7678);(65.041,9.43841);(70.068,1.91572);(72.082,100.0);(84.084,45.83927);(89.042,2.51647);(90.048,4.42551);(91.057,25.59852);(112.116,0.6853);(117.061,6.80847);(118.07,1.0413) | |
| LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (50.1,1.300839);(64.0,0.032007);(68.3,0.020576);(72.1,5.324524);(73.7,0.018289);(75.2,1.819803);(77.9,2.078142);(82.2,0.196612);(83.4,0.050296);(84.1,0.061727);(86.1,0.016003);(87.1,0.02972);(88.0,0.011431);(93.0,0.036579);(96.3,0.025148);(97.3,0.020576);(99.2,0.009145);(101.0,0.016003);(101.9,0.057155);(103.1,0.130313);(104.1,0.041151);(109.0,0.016003);(110.0,0.027434);(111.1,0.372648);(112.2,2.249606);(114.2,0.477813);(116.1,0.011431);(124.7,0.246908);(128.1,0.034293);(129.0,8.179968);(145.1,0.068586);(146.3,100.0);(205.0,0.016003);(248.5,0.013717) | |
| LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (44.1,0.076687);(55.1,0.098598);(57.1,0.043821);(58.3,2.371823);(61.0,0.09312);(69.2,0.246494);(71.2,0.246494);(72.1,100.0);(73.0,0.043821);(75.2,6.595092);(78.1,0.038344);(82.2,0.049299);(83.2,0.62993);(84.1,4.995618);(86.0,0.115031);(87.2,0.043821);(88.2,0.016433);(89.0,0.060254);(93.0,0.098598);(97.1,0.054777);(98.2,0.021911);(101.1,0.060254);(102.0,0.224584);(103.0,0.065732);(103.8,0.038344);(111.1,0.421779);(112.1,30.066827);(114.2,0.427257);(129.2,10.686897);(135.3,0.087642);(146.4,5.724145) | |
| LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (40.9,0.058178);(42.2,0.049867);(44.0,0.132979);(55.2,0.664894);(58.1,5.601729);(66.8,0.091423);(69.1,0.390625);(70.2,0.673205);(71.5,1.022274);(72.1,100.0);(73.9,0.149601);(75.1,0.590093);(76.9,0.074801);(79.2,0.091423);(81.8,0.066489);(83.4,0.199468);(84.2,22.988697);(85.9,0.091423);(91.1,0.099734);(96.8,0.049867);(97.9,0.116356);(102.2,0.099734);(112.1,10.837766);(114.3,0.108045);(127.9,0.124668);(129.4,0.199468);(146.2,0.058178) | |
| LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (30.1,0.768432);(41.0,0.3946);(41.9,0.436137);(42.9,0.332295);(44.1,0.685358);(55.3,3.302181);(55.7,0.166147);(58.2,7.68432);(66.9,0.145379);(68.4,0.103842);(68.9,0.560748);(69.9,1.349948);(72.0,100.0);(73.9,0.124611);(77.2,0.186916);(83.0,0.103842);(84.2,38.525441);(97.9,0.166147);(110.2,0.062305);(112.3,2.263759) | |
| LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (30.2,2.790179);(41.3,3.125);(42.0,3.125);(43.8,2.678571);(44.4,0.558036);(55.2,9.375);(55.5,1.227679);(56.5,1.116071);(58.1,10.15625);(66.4,0.78125);(68.9,1.116071);(70.2,2.790179);(72.0,100.0);(81.2,0.334821);(84.1,36.941964) | |
| LC-MS/MS | LC-ESI-ITFT | positive | Not Available | View Spectrum | (58.052601,5.114936);(72.003418,65.477767);(74.944992,27.774353);(84.040985,0.124689);(112.054367,22.04588);(129.067474,100.0);(129.844879,0.071177) | |
| LC-MS/MS | LC-ESI-ITFT | positive | Not Available | View Spectrum | (57.951824,5.436684);(71.985756,65.423933);(75.025009,27.712316);(83.896774,0.104308);(88.971863,0.093028);(112.020737,23.888239);(112.620773,0.093906);(127.165894,0.052161);(129.128494,100.0);(136.990128,0.079812);(137.632858,0.149491) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (30.03335,1.7);(41.03798,1.5);(55.93367,2.8);(58.06551,16.2);(60.9377,1.1);(70.06513,1.9);(72.08069,100.0);(72.93703,5.2);(73.94409,1.1);(84.08033,21.8);(92.93293,1.1);(112.11159,17.2) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (55.94442,1.3);(58.06468,4.7);(72.08035,100.0);(72.93557,2.7);(75.09188,6.9);(83.94122,2.5);(100.93301,1.6);(112.11224,20.4);(129.13867,24.4);(146.16471,18.9) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (29.0372,2.37);(30.0322,18.63);(39.0221,4.3);(41.0377,13.41);(42.0327,24.21);(43.0404,4.74);(44.0476,4.75);(55.0536,32.88);(56.0487,2.77);(58.0639,15.61);(72.0808,100.0);(84.0805,43.7);(112.1078,2.35) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (42.03281,28.8);(43.04106,17.9);(44.04874,4.7);(55.05491,30.8);(56.04972,4.6);(58.06451,11.3);(72.08112,100.0);(84.08073,56.2);(98.09868,10.5) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (41.03785,2.3);(42.0329,2.4);(55.05427,2.2);(58.06496,2.0);(72.08068,100.0);(84.0804,18.5);(112.11127,8.2) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (58.0646,5.52);(72.0807,100.0);(75.0912,10.81);(84.0806,3.26);(112.1112,24.64);(129.1386,23.91);(146.1647,34.11) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (112.1119,41.42);(129.1387,48.9);(146.1652,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (30.033,2.07);(58.0642,11.92);(72.081,100.0);(84.0808,19.25);(112.1122,16.86);(129.14,1.29) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (72.0805,100.0);(112.1119,11.41) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (43.01801,1.4);(56.94107,1.6);(58.06454,7.7);(72.08077,100.0);(72.93924,1.3);(75.09183,9.5);(84.08016,6.8);(89.10745,1.7);(100.95668,4.7);(112.11145,20.9);(129.13873,21.2);(146.16572,14.5) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (55.057,3.83);(58.068,13.77);(70.067,1.35);(72.082,100.0);(84.084,33.48);(91.056,14.46);(112.115,4.62);(117.061,3.57);(118.07,3.59) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (58.067,3.47);(72.082,90.53);(75.093,16.22);(84.084,1.11);(112.115,21.78);(118.07,8.24);(129.141,42.5);(146.063,15.35);(146.168,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (41.041,1.5);(42.036,5.21);(44.052,1.3);(55.057,16.62);(56.052,2.5);(58.068,18.62);(65.041,9.31);(70.068,1.8);(72.082,100.0);(84.084,45.75);(89.042,2.4);(90.048,4.3);(91.057,25.43);(117.061,6.71) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (58.068,10.01);(72.082,100.0);(75.093,1.85);(84.084,13.88);(91.057,3.33);(112.115,20.05);(118.07,10.05);(129.142,1.67) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (84.08,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (58.067,3.47);(72.082,90.53);(75.093,16.22);(84.084,1.11);(112.115,21.78);(118.07,8.24);(129.141,42.5);(146.168,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (58.0649,5.51);(72.0805,100.0);(75.0914,9.07);(84.0798,2.21);(112.1116,23.86);(129.1381,21.7);(146.1641,31.38) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (58.068,9.91);(72.082,100.0);(75.093,1.7);(84.084,13.71);(91.057,3.2);(112.115,19.92);(118.07,9.91);(129.142,1.5) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (42.03278,18.6);(43.04106,7.8);(51.93948,3.2);(53.03828,10.2);(55.05383,25.0);(55.93445,23.0);(56.94217,17.1);(58.06418,4.2);(59.92794,11.6);(70.0659,12.6);(72.08004,100.0);(72.93723,41.8);(73.93752,8.3);(84.08073,44.7) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (41.041,1.65);(42.036,5.35);(44.052,1.49);(55.057,16.7);(56.052,2.62);(58.068,18.77);(65.041,9.44);(70.068,1.92);(72.082,100.0);(84.084,45.84);(89.042,2.52);(90.048,4.43);(91.057,25.6);(117.061,6.81);(118.07,1.04) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (30.0321,3.43);(58.0644,12.27);(72.0807,100.0);(75.0917,1.86);(84.08,20.91);(112.1119,15.6) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (30.0322,13.53);(41.0373,4.84);(42.0333,23.52);(43.0401,4.57);(44.0485,5.44);(53.0362,2.62);(55.0535,20.1);(56.0487,3.74);(58.0649,12.56);(70.0627,2.99);(72.0803,100.0);(84.0802,50.15) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (30.03437413,0.063633263);(41.03912516,0.462568462);(43.05477522,0.1061660995);(44.05002419,0.3140302299);(45.07042529,0.0475073371);(46.06567426,0.0977571496);(55.05477522,1.590092715);(56.05002419,0.123097208);(57.07042529,0.0731856269);(58.06567426,1.337765811);(59.08607535,0.0411147581);(60.08132432,0.0688439005);(70.06567426,0.2813102043);(72.08132432,6.45270138);(73.07657329,0.5103835284);(74.09697438,0.2482840581);(75.09222335,0.8945284738);(84.08132432,0.0880448429);(86.09697438,0.0902381538);(87.09222335,0.7282930739);(89.10787342,1.034159412);(98.09697438,0.3520793164);(100.1126244,0.111401441);(101.1078734,0.2722478037);(103.1235235,0.103416891);(112.1126244,10.60575018);(113.1078734,0.0316690586);(115.1235235,0.8617207351);(117.1391735,0.3480032724);(129.1391735,43.94330783);(146.1657226,28.71669778) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (30.03437413,0.6365649243);(41.03912516,4.844423681);(43.05477522,0.5978881623);(44.05002419,0.6358120385);(45.07042529,0.2458969254);(46.06567426,0.2675611242);(55.05477522,13.46585196);(56.05002419,0.3999200698);(57.07042529,0.5424002004);(58.06567426,4.511660315);(59.08607535,0.1702794007);(60.08132432,0.0876498909);(70.06567426,1.193757742);(72.08132432,16.56310868);(73.07657329,0.3835804993);(74.09697438,0.3532169909);(75.09222335,1.407816062);(84.08132432,0.7046768748);(86.09697438,0.1824126822);(87.09222335,1.5059719);(89.10787342,1.76082564);(98.09697438,0.8837495414);(100.1126244,0.3805967967);(101.1078734,0.9413179904);(103.1235235,0.537905329);(112.1126244,14.94557016);(113.1078734,0.0989488541);(115.1235235,0.8663417467);(117.1391735,0.7803803001);(129.1391735,22.33439132);(146.1657226,7.769522191) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,1.900832888);(29.03912516,0.6910903263);(30.03437413,0.5141142122);(41.03912516,8.82399015);(42.03437413,1.03887858);(43.05477522,2.58862029);(44.05002419,6.715750035);(45.07042529,0.4105412847);(46.06567426,1.277188796);(55.05477522,17.28671617);(56.05002419,3.455628566);(57.07042529,1.044774923);(58.06567426,14.40204564);(60.08132432,0.6750826558);(70.06567426,3.471351467);(72.08132432,15.67154299);(73.07657329,1.408362218);(74.09697438,0.7552308227);(75.09222335,0.9148206892);(84.08132432,1.80031788);(86.09697438,1.017688675);(87.09222335,1.806709359);(89.10787342,1.200596339);(98.09697438,1.820190622);(100.1126244,0.3965565966);(101.1078734,0.5777216883);(103.1235235,0.423135174);(112.1126244,4.840160023);(113.1078734,0.1589345396);(115.1235235,0.4847978535);(129.1391735,2.426628548) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (16.01872406,1.41020887);(27.0234751,0.0030872495);(28.01872406,0.1414468647);(30.03437413,0.1682760516);(39.0234751,0.0029205642);(41.03912516,0.0140659608);(42.03437413,0.1485851593);(43.05477522,0.0114890965);(44.05002419,0.1704071555);(53.03912516,0.0035865183);(55.05477522,0.0125010167);(56.05002419,0.1334825402);(57.07042529,0.00436186);(58.06567426,0.2771606374);(70.06567426,0.6130017104);(71.06092322,0.1248147559);(72.08132432,0.2819730142);(73.07657329,3.045756955);(84.08132432,0.0080122354);(85.07657329,0.1728435512);(87.09222335,3.071739266);(96.08132432,0.0064814288);(98.09697438,0.0613024122);(99.09222335,0.2896182707);(100.1126244,0.0181014413);(101.1078734,0.2384013896);(110.0969744,0.0076007819);(113.1078734,0.6309282028);(115.1235235,1.80663278);(127.1235235,1.91363139);(144.1500726,85.20758087) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (16.01872406,1.4968914);(27.0234751,0.0122006674);(28.01872406,1.794514787);(30.03437413,1.052852887);(39.0234751,0.0371960208);(41.03912516,0.0684749455);(42.03437413,0.5623055461);(43.05477522,0.0456391298);(44.05002419,0.7667682192);(53.03912516,0.0352040966);(55.05477522,0.0383833905);(56.05002419,0.6523705868);(58.06567426,0.917044104);(70.06567426,1.434832471);(71.06092322,0.8640280979);(72.08132432,0.7053051543);(73.07657329,7.714846701);(82.06567426,0.0139156714);(84.08132432,0.0576168131);(85.07657329,1.533431415);(87.09222335,8.372000839);(96.08132432,0.0236273521);(98.09697438,0.1655540284);(99.09222335,1.92370824);(100.1126244,0.1002261737);(101.1078734,1.352764786);(110.0969744,0.0342146737);(113.1078734,1.147447806);(115.1235235,4.017724009);(127.1235235,5.15494013);(144.1500726,57.90396986) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (16.01872406,2.152276719);(28.01872406,3.566102802);(30.03437413,1.272937677);(39.0234751,1.002014644);(41.03912516,1.453266048);(42.03437413,7.705006484);(43.05477522,0.5010303406);(44.05002419,7.407287439);(53.03912516,0.7288315213);(54.03437413,0.3089498534);(55.05477522,0.9511511225);(56.05002419,10.11747266);(58.06567426,2.862286095);(68.05002419,0.7083340723);(70.06567426,12.09287935);(71.06092322,1.54307778);(72.08132432,1.412323613);(73.07657329,15.9363943);(82.06567426,0.5400883557);(84.08132432,0.999494011);(85.07657329,2.602347659);(87.09222335,12.84150341);(96.08132432,0.5947119482);(98.09697438,1.361650918);(99.09222335,1.298819703);(101.1078734,0.8378269798);(110.0969744,0.8393706851);(113.1078734,1.161139629);(115.1235235,1.456181502);(127.1235235,2.741251514);(144.1500726,1.003991159) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (55.05423,12.63);(72.08078,100.0);(72.08078,100.0);(72.08078,100.0);(112.11208,16.27);(129.13862,63.32);(129.13862,63.32);(146.16517,71.83) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (55.05423,30.91);(58.06513,21.48);(58.06513,21.48);(72.08078,100.0);(72.08078,100.0);(72.08078,100.0);(86.09643,37.32);(86.09643,37.32);(112.11208,95.19);(129.13862,36.51);(129.13862,36.51) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.05423,12.59);(44.04948,18.04);(44.04948,18.04);(55.05423,65.84);(56.04948,14.05);(56.04948,14.05);(58.06513,33.68);(58.06513,33.68);(70.06513,14.53);(70.06513,14.53);(72.08078,41.57);(72.08078,41.57);(72.08078,41.57);(84.08078,100.0);(84.08078,100.0);(112.11208,31.02);(129.13862,13.63);(129.13862,13.63) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (144.15062,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (142.13497,8.83);(144.15062,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (42.03492,69.1);(44.05057,62.92);(54.03492,28.83);(54.03492,28.83);(68.05057,23.68);(68.05057,23.68);(71.06147,100.0);(72.08187,15.69);(73.07712,23.49);(85.07712,32.76);(85.07712,32.76);(87.09277,36.11);(87.09277,36.11);(99.09277,30.76);(99.09277,30.76);(144.15062,27.44) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Broccoli | Vegetables, Cabbages | Publications | Show | |
| Cauliflower | Vegetables, Cabbages | Publications | Show | |
| Celeriac | Vegetables, Root vegetables | Publications | Show | |
| Lentils | Pulses and beans | Publications | Show | |
| Mung bean | Pulses and beans | Publications | Show | |
| Oat | Cereals and cereal products | Publications | Show | |
| pak-choi | Vegetables, Cabbages | Publications | Show | |
| Radish, Japanese | Vegetables, Root vegetables | Publications | Show | |
| Soy bean | Soy and soy products | Publications | Show | |
| Sweet orange | Fruit, Citrus | Publications | Show | |
| Tomato | Vegetables, Fruit vegetables | 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