PhytoHub: Showing entry for Serotonin

Serotonin

Identification

PhytoHub ID

PHUB000782

Name

Serotonin

Systematic Name

Not Available

Synonyms

5-HT
5-Hydroxytryptamine
Serotonine

CAS Number

Not Available

Average Mass

176.219

Monoisotopic Mass

176.094963014

Chemical Formula

C₁₀H₁₂N₂O

IUPAC Name

3-(2-aminoethyl)-1H-indol-5-ol

InChI Key

QZAYGJVTTNCVMB-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2

SMILES

NCCC1=CNC2=C1C=C(O)C=C2

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 2.50e+00 g/l
LogS (ALOGPS): -1.85
LogP (ALOGPS): 0.56
Hydrogen Acceptors: 2
Hydrogen Donors: 3
Rotatable Bond Count: 2
Polar Surface Area: 62.03999999999999
Refractivity: 52.3538
Polarizability: 19.312204645691768
Formal Charge: 0
Physiological Charge: 1
pKa (strongest basic): 10.004289627293197
pKa (strongest acidic): 9.314034178077875
Number of Rings: 2
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

ChEBI: 28790
PubChem: 5202
Chemistry Dashboard: DTXSID8075330
KNApSAcK: C00001429
MetaboLights: MTBLC28790
FooDB (Compounds): FDB012158
PeakForestCompound: 000607

Taxonomy as Food Phytochemical

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

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Indoles and derivatives
Super-class: Organoheterocyclic compounds
Sub-class: Tryptamines and derivatives
Direct Parent Name: Serotonins
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "2-arylethylamines", "3-alkylindoles", "Aralkylamines", "Azacyclic compounds", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Hydroxyindoles", "Monoalkylamines", "Organooxygen compounds", "Organopnictogen compounds", "Substituted pyrroles"]
External Descriptor Annotations: ["Biogenic amines", "Indole alkaloids", "monoamine molecular messenger", "phenols", "primary amino compound", "tryptamines"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "2-arylethylamine", "3-alkylindole", "Amine", "Aralkylamine", "Aromatic heteropolycyclic compound", "Azacycle", "Benzenoid", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyindole", "Indole", "Organic nitrogen compound", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Primary aliphatic amine", "Primary amine", "Pyrrole", "Serotonin", "Substituted pyrrole"]

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	(83.0,0.002002002);(84.0,0.005005005);(85.0,0.004004004);(86.0,0.2502502503);(87.0,0.024024024);(88.0,0.01001001);(89.0,0.002002002);(91.0,0.001001001);(98.0,0.001001001);(99.0,0.002002002);(100.0,0.1071071071);(101.0,0.02002002);(102.0,0.017017017);(103.0,0.004004004);(104.0,0.001001001);(105.0,0.001001001);(113.0,0.003003003);(114.0,0.004004004);(115.0,0.009009009);(116.0,0.01001001);(117.0,0.016016016);(118.0,0.003003003);(119.0,0.002002002);(121.0,0.001001001);(127.0,0.001001001);(128.0,0.004004004);(129.0,0.004004004);(130.0,0.041041041);(131.0,0.02002002);(132.0,0.007007007);(133.0,0.005005005);(134.0,0.001001001);(135.0,0.001001001);(140.0,0.001001001);(141.0,0.001001001);(142.0,0.003003003);(143.0,0.002002002);(144.0,0.008008008);(145.0,0.005005005);(146.0,0.027027027);(147.0,0.009009009);(148.0,0.003003003);(149.0,0.001001001);(154.0,0.001001001);(156.0,0.002002002);(157.0,0.001001001);(158.0,0.009009009);(159.0,0.004004004);(160.0,0.004004004);(161.0,0.002002002);(169.0,0.001001001);(170.0,0.003003003);(171.0,0.001001001);(172.0,0.014014014);(173.0,0.004004004);(174.0,1.0);(175.0,0.1931931932);(176.0,0.0880880881);(177.0,0.011011011);(178.0,0.002002002);(179.0,0.001001001);(184.0,0.002002002);(185.0,0.001001001);(186.0,0.009009009);(187.0,0.002002002);(188.0,0.002002002);(189.0,0.001001001);(190.0,0.001001001);(198.0,0.001001001);(199.0,0.001001001);(200.0,0.004004004);(201.0,0.002002002);(202.0,0.02002002);(203.0,0.004004004);(204.0,0.002002002);(205.0,0.001001001);(213.0,0.001001001);(214.0,0.001001001);(215.0,0.001001001);(216.0,0.004004004);(217.0,0.003003003);(218.0,0.005005005);(219.0,0.001001001);(228.0,0.001001001);(230.0,0.004004004);(231.0,0.001001001);(232.0,0.003003003);(233.0,0.003003003);(234.0,0.001001001);(244.0,0.002002002);(245.0,0.001001001);(246.0,0.001001001);(258.0,0.001001001);(259.0,0.001001001);(260.0,0.009009009);(261.0,0.002002002);(262.0,0.001001001);(272.0,0.001001001);(273.0,0.001001001);(274.0,0.002002002);(275.0,0.001001001);(276.0,0.001001001);(287.0,0.002002002);(288.0,0.004004004);(289.0,0.002002002);(290.0,0.031031031);(291.0,0.011011011);(292.0,0.004004004);(293.0,0.001001001);(302.0,0.003003003);(303.0,0.002002002);(304.0,0.001001001);(360.0,0.001001001);(361.0,0.009009009);(362.0,0.003003003);(363.0,0.001001001);(375.0,0.001001001);(448.0,0.001001001);(449.0,0.007007007);(450.0,0.003003003);(451.0,0.001001001);(463.0,0.001001001);(464.0,0.003003003);(465.0,0.001001001);(466.0,0.001001001)
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum	(83.0,0.003003003);(84.0,0.006006006);(85.0,0.007007007);(86.0,0.3783783784);(87.0,0.039039039);(88.0,0.017017017);(89.0,0.009009009);(90.0,0.004004004);(91.0,0.006006006);(92.0,0.001001001);(93.0,0.001001001);(95.0,0.001001001);(98.0,0.001001001);(99.0,0.003003003);(100.0,0.1781781782);(101.0,0.035035035);(102.0,0.047047047);(103.0,0.013013013);(104.0,0.003003003);(105.0,0.002002002);(107.0,0.001001001);(113.0,0.006006006);(114.0,0.007007007);(115.0,0.025025025);(116.0,0.019019019);(117.0,0.03003003);(118.0,0.008008008);(119.0,0.004004004);(120.0,0.001001001);(121.0,0.002002002);(127.0,0.003003003);(128.0,0.019019019);(129.0,0.028028028);(130.0,0.0750750751);(131.0,0.028028028);(132.0,0.011011011);(133.0,0.006006006);(134.0,0.003003003);(135.0,0.002002002);(136.0,0.001001001);(137.0,0.001001001);(140.0,0.001001001);(141.0,0.003003003);(142.0,0.011011011);(143.0,0.011011011);(144.0,0.019019019);(145.0,0.007007007);(146.0,0.0810810811);(147.0,0.017017017);(148.0,0.007007007);(149.0,0.001001001);(154.0,0.002002002);(155.0,0.001001001);(156.0,0.005005005);(157.0,0.001001001);(158.0,0.009009009);(159.0,0.003003003);(160.0,0.006006006);(161.0,0.003003003);(162.0,0.002002002);(163.0,0.001001001);(169.0,0.001001001);(170.0,0.007007007);(171.0,0.002002002);(172.0,0.017017017);(173.0,0.007007007);(174.0,1.0);(175.0,0.2012012012);(176.0,0.0930930931);(177.0,0.012012012);(178.0,0.002002002);(181.0,0.001001001);(184.0,0.004004004);(185.0,0.002002002);(186.0,0.007007007);(187.0,0.003003003);(188.0,0.031031031);(189.0,0.007007007);(190.0,0.003003003);(191.0,0.001001001);(198.0,0.001001001);(199.0,0.001001001);(200.0,0.005005005);(201.0,0.002002002);(202.0,0.021021021);(203.0,0.006006006);(204.0,0.008008008);(205.0,0.002002002);(206.0,0.001001001);(213.0,0.001001001);(214.0,0.001001001);(215.0,0.003003003);(216.0,0.009009009);(217.0,0.004004004);(218.0,0.0600600601);(219.0,0.015015015);(220.0,0.004004004);(221.0,0.001001001);(229.0,0.001001001);(230.0,0.005005005);(231.0,0.004004004);(232.0,0.007007007);(233.0,0.003003003);(234.0,0.001001001);(236.0,0.001001001);(244.0,0.001001001);(246.0,0.002002002);(248.0,0.002002002);(258.0,0.001001001);(260.0,0.004004004);(261.0,0.002002002);(262.0,0.002002002);(271.0,0.001001001);(272.0,0.001001001);(273.0,0.001001001);(274.0,0.002002002);(275.0,0.001001001);(276.0,0.004004004);(277.0,0.001001001);(287.0,0.001001001);(288.0,0.002002002);(289.0,0.02002002);(290.0,0.007007007);(291.0,0.002002002);(302.0,0.001001001);(303.0,0.011011011);(304.0,0.003003003);(305.0,0.001001001);(375.0,0.001001001);(376.0,0.002002002);(377.0,0.02002002);(378.0,0.007007007);(379.0,0.003003003);(392.0,0.001001001)
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum	(85.0,0.004004004);(86.0,0.2572572573);(87.0,0.027027027);(88.0,0.011011011);(89.0,0.005005005);(90.0,0.002002002);(91.0,0.003003003);(92.0,0.001001001);(93.0,0.001001001);(99.0,0.002002002);(100.0,0.1121121121);(101.0,0.022022022);(102.0,0.033033033);(103.0,0.009009009);(104.0,0.002002002);(105.0,0.001001001);(113.0,0.004004004);(114.0,0.004004004);(115.0,0.017017017);(116.0,0.013013013);(117.0,0.022022022);(118.0,0.005005005);(119.0,0.003003003);(120.0,0.001001001);(121.0,0.001001001);(127.0,0.002002002);(128.0,0.013013013);(129.0,0.021021021);(130.0,0.044044044);(131.0,0.02002002);(132.0,0.008008008);(133.0,0.004004004);(134.0,0.002002002);(135.0,0.002002002);(136.0,0.001001001);(137.0,0.001001001);(140.0,0.001001001);(141.0,0.002002002);(142.0,0.008008008);(143.0,0.009009009);(144.0,0.015015015);(145.0,0.006006006);(146.0,0.043043043);(147.0,0.01001001);(148.0,0.004004004);(149.0,0.001001001);(154.0,0.002002002);(155.0,0.001001001);(156.0,0.005005005);(157.0,0.002002002);(158.0,0.009009009);(159.0,0.004004004);(160.0,0.006006006);(161.0,0.003003003);(162.0,0.002002002);(163.0,0.001001001);(169.0,0.001001001);(170.0,0.006006006);(171.0,0.002002002);(172.0,0.016016016);(173.0,0.006006006);(174.0,1.0);(175.0,0.1831831832);(176.0,0.0840840841);(177.0,0.01001001);(178.0,0.002002002);(181.0,0.001001001);(184.0,0.003003003);(185.0,0.002002002);(186.0,0.006006006);(187.0,0.003003003);(188.0,0.027027027);(189.0,0.006006006);(190.0,0.003003003);(198.0,0.001001001);(199.0,0.001001001);(200.0,0.004004004);(201.0,0.002002002);(202.0,0.015015015);(203.0,0.005005005);(204.0,0.007007007);(205.0,0.002002002);(206.0,0.001001001);(213.0,0.001001001);(214.0,0.001001001);(215.0,0.002002002);(216.0,0.007007007);(217.0,0.003003003);(218.0,0.045045045);(219.0,0.013013013);(220.0,0.004004004);(229.0,0.001001001);(230.0,0.004004004);(231.0,0.004004004);(232.0,0.005005005);(233.0,0.003003003);(234.0,0.001001001);(244.0,0.001001001);(246.0,0.002002002);(248.0,0.002002002);(260.0,0.004004004);(261.0,0.002002002);(262.0,0.002002002);(263.0,0.001001001);(272.0,0.001001001);(273.0,0.001001001);(274.0,0.002002002);(275.0,0.001001001);(276.0,0.003003003);(277.0,0.001001001);(287.0,0.001001001);(288.0,0.002002002);(289.0,0.014014014);(290.0,0.006006006);(291.0,0.002002002);(302.0,0.001001001);(303.0,0.008008008);(304.0,0.003003003);(305.0,0.001001001);(375.0,0.001001001);(376.0,0.002002002);(377.0,0.016016016);(378.0,0.007007007);(379.0,0.003003003);(392.0,0.003003003);(393.0,0.001001001)
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum	(85.0,0.004004004);(86.0,0.2112112112);(87.0,0.024024024);(88.0,0.007007007);(98.0,0.001001001);(100.0,0.0910910911);(101.0,0.017017017);(102.0,0.019019019);(103.0,0.004004004);(104.0,0.001001001);(106.0,0.001001001);(113.0,0.001001001);(114.0,0.003003003);(115.0,0.007007007);(116.0,0.007007007);(117.0,0.018018018);(118.0,0.002002002);(119.0,0.003003003);(121.0,0.002002002);(127.0,0.001001001);(128.0,0.003003003);(129.0,0.002002002);(130.0,0.039039039);(131.0,0.02002002);(132.0,0.005005005);(133.0,0.004004004);(138.0,0.001001001);(142.0,0.005005005);(143.0,0.003003003);(144.0,0.008008008);(145.0,0.005005005);(146.0,0.017017017);(147.0,0.01001001);(148.0,0.001001001);(154.0,0.002002002);(156.0,0.003003003);(157.0,0.001001001);(158.0,0.01001001);(160.0,0.003003003);(168.0,0.001001001);(169.0,0.002002002);(170.0,0.002002002);(172.0,0.018018018);(173.0,0.005005005);(174.0,1.0);(175.0,0.1841841842);(176.0,0.0830830831);(177.0,0.01001001);(178.0,0.001001001);(185.0,0.002002002);(186.0,0.009009009);(187.0,0.001001001);(188.0,0.002002002);(190.0,0.001001001);(194.0,0.001001001);(200.0,0.002002002);(201.0,0.002002002);(202.0,0.023023023);(203.0,0.005005005);(204.0,0.003003003);(209.0,0.001001001);(213.0,0.001001001);(214.0,0.002002002);(215.0,0.001001001);(216.0,0.004004004);(217.0,0.006006006);(218.0,0.007007007);(219.0,0.003003003);(226.0,0.002002002);(230.0,0.005005005);(231.0,0.002002002);(232.0,0.002002002);(233.0,0.004004004);(234.0,0.001001001);(235.0,0.002002002);(236.0,0.002002002);(243.0,0.001001001);(245.0,0.001001001);(246.0,0.002002002);(248.0,0.002002002);(256.0,0.001001001);(258.0,0.001001001);(260.0,0.013013013);(261.0,0.004004004);(268.0,0.001001001);(272.0,0.003003003);(273.0,0.001001001);(274.0,0.005005005);(276.0,0.001001001);(286.0,0.001001001);(287.0,0.002002002);(288.0,0.005005005);(289.0,0.005005005);(290.0,0.037037037);(291.0,0.019019019);(292.0,0.006006006);(293.0,0.002002002);(296.0,0.001001001);(299.0,0.001001001);(300.0,0.001001001);(302.0,0.003003003);(303.0,0.001001001);(314.0,0.002002002);(349.0,0.001001001);(354.0,0.001001001);(361.0,0.007007007);(362.0,0.002002002);(363.0,0.001001001);(393.0,0.001001001);(395.0,0.001001001);(404.0,0.001001001);(447.0,0.001001001);(448.0,0.001001001);(449.0,0.006006006);(450.0,0.006006006);(464.0,0.004004004);(465.0,0.003003003);(466.0,0.001001001);(488.0,0.001001001);(496.0,0.001001001);(499.0,0.003003003)
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum	(60.0,0.008008008);(61.0,0.005005005);(62.0,0.001001001);(63.0,0.001001001);(67.0,0.001001001);(70.0,0.004004004);(71.0,0.003003003);(72.0,0.01001001);(73.0,1.0);(74.0,0.0830830831);(75.0,0.03003003);(76.0,0.002002002);(77.0,0.008008008);(78.0,0.001001001);(83.0,0.002002002);(84.0,0.003003003);(85.0,0.003003003);(86.0,0.1811811812);(87.0,0.017017017);(88.0,0.007007007);(89.0,0.001001001);(91.0,0.001001001);(99.0,0.001001001);(100.0,0.0790790791);(101.0,0.013013013);(102.0,0.011011011);(103.0,0.003003003);(105.0,0.001001001);(113.0,0.002002002);(114.0,0.002002002);(115.0,0.007007007);(116.0,0.007007007);(117.0,0.012012012);(118.0,0.002002002);(119.0,0.002002002);(127.0,0.001001001);(128.0,0.003003003);(129.0,0.003003003);(130.0,0.025025025);(131.0,0.014014014);(132.0,0.004004004);(133.0,0.003003003);(134.0,0.001001001);(135.0,0.001001001);(142.0,0.002002002);(143.0,0.002002002);(144.0,0.006006006);(145.0,0.003003003);(146.0,0.009009009);(147.0,0.005005005);(148.0,0.001001001);(149.0,0.001001001);(154.0,0.001001001);(156.0,0.002002002);(157.0,0.001001001);(158.0,0.008008008);(159.0,0.003003003);(160.0,0.002002002);(161.0,0.001001001);(169.0,0.001001001);(170.0,0.002002002);(171.0,0.001001001);(172.0,0.011011011);(173.0,0.003003003);(174.0,0.963963964);(175.0,0.1741741742);(176.0,0.0830830831);(177.0,0.01001001);(178.0,0.002002002);(184.0,0.002002002);(185.0,0.001001001);(186.0,0.007007007);(187.0,0.002002002);(188.0,0.002002002);(190.0,0.001001001);(198.0,0.001001001);(199.0,0.001001001);(200.0,0.003003003);(201.0,0.002002002);(202.0,0.016016016);(203.0,0.003003003);(204.0,0.002002002);(214.0,0.001001001);(215.0,0.001001001);(216.0,0.003003003);(217.0,0.003003003);(218.0,0.004004004);(219.0,0.001001001);(230.0,0.003003003);(231.0,0.001001001);(232.0,0.003003003);(233.0,0.002002002);(234.0,0.001001001);(244.0,0.001001001);(246.0,0.001001001);(258.0,0.001001001);(260.0,0.008008008);(261.0,0.002002002);(262.0,0.001001001);(272.0,0.001001001);(273.0,0.001001001);(274.0,0.002002002);(275.0,0.001001001);(276.0,0.001001001);(287.0,0.002002002);(288.0,0.004004004);(289.0,0.002002002);(290.0,0.026026026);(291.0,0.009009009);(292.0,0.003003003);(293.0,0.001001001);(302.0,0.003003003);(303.0,0.002002002);(304.0,0.001001001);(361.0,0.007007007);(362.0,0.003003003);(363.0,0.001001001);(375.0,0.001001001);(448.0,0.001001001);(449.0,0.007007007);(450.0,0.003003003);(451.0,0.001001001);(464.0,0.005005005);(465.0,0.003003003);(466.0,0.001001001)
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum	(60.0,0.012012012);(61.0,0.009009009);(62.0,0.001001001);(63.0,0.003003003);(64.0,0.001001001);(65.0,0.002002002);(66.0,0.001001001);(67.0,0.001001001);(69.0,0.001001001);(70.0,0.005005005);(71.0,0.005005005);(72.0,0.012012012);(73.0,0.7707707708);(74.0,0.0740740741);(75.0,0.034034034);(76.0,0.006006006);(77.0,0.011011011);(78.0,0.002002002);(83.0,0.002002002);(84.0,0.003003003);(85.0,0.004004004);(86.0,0.2572572573);(87.0,0.025025025);(88.0,0.011011011);(89.0,0.005005005);(90.0,0.003003003);(91.0,0.004004004);(92.0,0.001001001);(93.0,0.001001001);(98.0,0.001001001);(99.0,0.002002002);(100.0,0.1141141141);(101.0,0.021021021);(102.0,0.031031031);(103.0,0.009009009);(104.0,0.002002002);(105.0,0.002002002);(107.0,0.001001001);(113.0,0.003003003);(114.0,0.004004004);(115.0,0.017017017);(116.0,0.012012012);(117.0,0.021021021);(118.0,0.005005005);(119.0,0.003003003);(120.0,0.001001001);(121.0,0.002002002);(126.0,0.001001001);(127.0,0.002002002);(128.0,0.013013013);(129.0,0.019019019);(130.0,0.038038038);(131.0,0.017017017);(132.0,0.007007007);(133.0,0.004004004);(134.0,0.002002002);(135.0,0.002002002);(136.0,0.001001001);(137.0,0.001001001);(140.0,0.001001001);(141.0,0.002002002);(142.0,0.007007007);(143.0,0.008008008);(144.0,0.014014014);(145.0,0.005005005);(146.0,0.036036036);(147.0,0.008008008);(148.0,0.004004004);(149.0,0.001001001);(150.0,0.001001001);(154.0,0.002002002);(155.0,0.001001001);(156.0,0.005005005);(157.0,0.002002002);(158.0,0.009009009);(159.0,0.004004004);(160.0,0.006006006);(161.0,0.002002002);(162.0,0.002002002);(163.0,0.001001001);(169.0,0.001001001);(170.0,0.005005005);(171.0,0.002002002);(172.0,0.015015015);(173.0,0.005005005);(174.0,1.0);(175.0,0.1861861862);(176.0,0.0910910911);(177.0,0.011011011);(178.0,0.002002002);(179.0,0.001001001);(181.0,0.001001001);(184.0,0.003003003);(185.0,0.002002002);(186.0,0.006006006);(187.0,0.002002002);(188.0,0.021021021);(189.0,0.005005005);(190.0,0.003003003);(191.0,0.001001001);(193.0,0.001001001);(198.0,0.001001001);(199.0,0.001001001);(200.0,0.004004004);(201.0,0.002002002);(202.0,0.014014014);(203.0,0.004004004);(204.0,0.005005005);(205.0,0.001001001);(213.0,0.001001001);(214.0,0.001001001);(215.0,0.002002002);(216.0,0.006006006);(217.0,0.002002002);(218.0,0.039039039);(219.0,0.011011011);(220.0,0.003003003);(221.0,0.001001001);(229.0,0.001001001);(230.0,0.003003003);(231.0,0.003003003);(232.0,0.005005005);(233.0,0.002002002);(234.0,0.001001001);(236.0,0.001001001);(246.0,0.001001001);(248.0,0.001001001);(249.0,0.001001001);(260.0,0.003003003);(261.0,0.001001001);(262.0,0.001001001);(271.0,0.001001001);(272.0,0.001001001);(273.0,0.001001001);(274.0,0.002002002);(275.0,0.001001001);(276.0,0.003003003);(277.0,0.001001001);(278.0,0.001001001);(287.0,0.001001001);(288.0,0.001001001);(289.0,0.013013013);(290.0,0.005005005);(291.0,0.001001001);(292.0,0.001001001);(303.0,0.007007007);(304.0,0.002002002);(305.0,0.001001001);(375.0,0.001001001);(376.0,0.001001001);(377.0,0.015015015);(378.0,0.006006006);(379.0,0.002002002);(392.0,0.003003003);(393.0,0.001001001)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(86.0,0.124);(87.0,0.012);(88.0,0.005);(100.0,0.057);(101.0,0.009);(102.0,0.009);(116.0,0.006);(117.0,0.016);(130.0,0.019);(131.0,0.013);(132.0,0.005);(144.0,0.008);(146.0,0.008);(158.0,0.01);(172.0,0.012);(174.0,1.0);(175.0,0.184);(176.0,0.082);(177.0,0.009);(186.0,0.008);(200.0,0.005);(202.0,0.02);(203.0,0.01);(216.0,0.006);(217.0,0.007);(218.0,0.007);(230.0,0.007);(232.0,0.003);(233.0,0.005);(260.0,0.01);(274.0,0.005);(276.0,0.006);(288.0,0.006);(290.0,0.04);(291.0,0.012);(292.0,0.006);(302.0,0.007);(303.0,0.006);(304.0,0.006);(361.0,0.012);(362.0,0.007);(363.0,0.006);(375.0,0.005);(449.0,0.015);(450.0,0.008);(451.0,0.005);(464.0,0.009);(465.0,0.006);(466.0,0.006)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(86.0,0.194);(87.0,0.02);(88.0,0.009);(100.0,0.091);(101.0,0.015);(102.0,0.025);(103.0,0.006);(115.0,0.013);(116.0,0.011);(117.0,0.017);(128.0,0.015);(129.0,0.021);(130.0,0.033);(131.0,0.016);(132.0,0.005);(142.0,0.007);(143.0,0.007);(144.0,0.013);(146.0,0.029);(158.0,0.009);(160.0,0.008);(170.0,0.005);(172.0,0.014);(174.0,1.0);(175.0,0.177);(176.0,0.08);(177.0,0.009);(186.0,0.006);(188.0,0.025);(189.0,0.005);(202.0,0.015);(203.0,0.005);(204.0,0.018);(216.0,0.007);(218.0,0.051);(219.0,0.013);(220.0,0.004);(230.0,0.004);(231.0,0.003);(232.0,0.006);(260.0,0.003);(276.0,0.004);(289.0,0.017);(290.0,0.006);(303.0,0.01);(304.0,0.003);(377.0,0.027);(378.0,0.01);(379.0,0.005);(392.0,0.005)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,1.73);(16.0,1.23);(17.0,3.9);(18.0,4.45);(27.0,1.55);(28.0,7.14);(29.0,7.29);(30.0,18.5);(31.0,11.35);(32.0,4.17);(39.0,1.54);(41.0,1.95);(42.0,1.47);(43.0,3.75);(44.0,5.39);(45.0,53.79);(46.0,1.05);(47.0,1.07);(50.0,9.77);(51.0,20.6);(55.0,1.11);(57.0,1.19);(60.0,2.56);(63.0,1.55);(65.0,2.84);(69.0,36.33);(70.0,1.81);(73.0,1.32);(74.0,2.64);(78.0,1.43);(86.0,7.24);(89.0,2.74);(90.0,1.76);(91.0,5.54);(95.0,4.94);(97.0,2.79);(114.0,1.14);(116.0,1.06);(117.0,5.68);(118.0,4.2);(119.0,1.04);(128.0,1.26);(130.0,1.47);(133.0,1.12);(145.0,3.29);(146.0,99.99);(147.0,67.19);(148.0,7.17);(159.0,2.09);(160.0,1.36);(176.0,35.9);(177.0,4.81)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(83.0,0.2002);(84.0,0.500501);(85.0,0.4004);(86.0,25.025025);(87.0,2.402402);(88.0,1.001001);(89.0,0.2002);(91.0,0.1001);(98.0,0.1001);(99.0,0.2002);(100.0,10.710711);(101.0,2.002002);(102.0,1.701702);(103.0,0.4004);(104.0,0.1001);(105.0,0.1001);(113.0,0.3003);(114.0,0.4004);(115.0,0.900901);(116.0,1.001001);(117.0,1.601602);(118.0,0.3003);(119.0,0.2002);(121.0,0.1001);(127.0,0.1001);(128.0,0.4004);(129.0,0.4004);(130.0,4.104104);(131.0,2.002002);(132.0,0.700701);(133.0,0.500501);(134.0,0.1001);(135.0,0.1001);(140.0,0.1001);(141.0,0.1001);(142.0,0.3003);(143.0,0.2002);(144.0,0.800801);(145.0,0.500501);(146.0,2.702703);(147.0,0.900901);(148.0,0.3003);(149.0,0.1001);(154.0,0.1001);(156.0,0.2002);(157.0,0.1001);(158.0,0.900901);(159.0,0.4004);(160.0,0.4004);(161.0,0.2002);(169.0,0.1001);(170.0,0.3003);(171.0,0.1001);(172.0,1.401401);(173.0,0.4004);(174.0,100.0);(175.0,19.319319);(176.0,8.808809);(177.0,1.101101);(178.0,0.2002);(179.0,0.1001);(184.0,0.2002);(185.0,0.1001);(186.0,0.900901);(187.0,0.2002);(188.0,0.2002);(189.0,0.1001);(190.0,0.1001);(198.0,0.1001);(199.0,0.1001);(200.0,0.4004);(201.0,0.2002);(202.0,2.002002);(203.0,0.4004);(204.0,0.2002);(205.0,0.1001);(213.0,0.1001);(214.0,0.1001);(215.0,0.1001);(216.0,0.4004);(217.0,0.3003);(218.0,0.500501);(219.0,0.1001);(228.0,0.1001);(230.0,0.4004);(231.0,0.1001);(232.0,0.3003);(233.0,0.3003);(234.0,0.1001);(244.0,0.2002);(245.0,0.1001);(246.0,0.1001);(258.0,0.1001);(259.0,0.1001);(260.0,0.900901);(261.0,0.2002);(262.0,0.1001);(272.0,0.1001);(273.0,0.1001);(274.0,0.2002);(275.0,0.1001);(276.0,0.1001);(287.0,0.2002);(288.0,0.4004);(289.0,0.2002);(290.0,3.103103);(291.0,1.101101);(292.0,0.4004);(293.0,0.1001);(302.0,0.3003);(303.0,0.2002);(304.0,0.1001);(360.0,0.1001);(361.0,0.900901);(362.0,0.3003);(363.0,0.1001);(375.0,0.1001);(448.0,0.1001);(449.0,0.700701);(450.0,0.3003);(451.0,0.1001);(463.0,0.1001);(464.0,0.3003);(465.0,0.1001);(466.0,0.1001)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(83.0,0.3003);(84.0,0.600601);(85.0,0.700701);(86.0,37.837838);(87.0,3.903904);(88.0,1.701702);(89.0,0.900901);(90.0,0.4004);(91.0,0.600601);(92.0,0.1001);(93.0,0.1001);(95.0,0.1001);(98.0,0.1001);(99.0,0.3003);(100.0,17.817818);(101.0,3.503504);(102.0,4.704705);(103.0,1.301301);(104.0,0.3003);(105.0,0.2002);(107.0,0.1001);(113.0,0.600601);(114.0,0.700701);(115.0,2.502503);(116.0,1.901902);(117.0,3.003003);(118.0,0.800801);(119.0,0.4004);(120.0,0.1001);(121.0,0.2002);(127.0,0.3003);(128.0,1.901902);(129.0,2.802803);(130.0,7.507508);(131.0,2.802803);(132.0,1.101101);(133.0,0.600601);(134.0,0.3003);(135.0,0.2002);(136.0,0.1001);(137.0,0.1001);(140.0,0.1001);(141.0,0.3003);(142.0,1.101101);(143.0,1.101101);(144.0,1.901902);(145.0,0.700701);(146.0,8.108108);(147.0,1.701702);(148.0,0.700701);(149.0,0.1001);(154.0,0.2002);(155.0,0.1001);(156.0,0.500501);(157.0,0.1001);(158.0,0.900901);(159.0,0.3003);(160.0,0.600601);(161.0,0.3003);(162.0,0.2002);(163.0,0.1001);(169.0,0.1001);(170.0,0.700701);(171.0,0.2002);(172.0,1.701702);(173.0,0.700701);(174.0,100.0);(175.0,20.12012);(176.0,9.309309);(177.0,1.201201);(178.0,0.2002);(181.0,0.1001);(184.0,0.4004);(185.0,0.2002);(186.0,0.700701);(187.0,0.3003);(188.0,3.103103);(189.0,0.700701);(190.0,0.3003);(191.0,0.1001);(198.0,0.1001);(199.0,0.1001);(200.0,0.500501);(201.0,0.2002);(202.0,2.102102);(203.0,0.600601);(204.0,0.800801);(205.0,0.2002);(206.0,0.1001);(213.0,0.1001);(214.0,0.1001);(215.0,0.3003);(216.0,0.900901);(217.0,0.4004);(218.0,6.006006);(219.0,1.501502);(220.0,0.4004);(221.0,0.1001);(229.0,0.1001);(230.0,0.500501);(231.0,0.4004);(232.0,0.700701);(233.0,0.3003);(234.0,0.1001);(236.0,0.1001);(244.0,0.1001);(246.0,0.2002);(248.0,0.2002);(258.0,0.1001);(260.0,0.4004);(261.0,0.2002);(262.0,0.2002);(271.0,0.1001);(272.0,0.1001);(273.0,0.1001);(274.0,0.2002);(275.0,0.1001);(276.0,0.4004);(277.0,0.1001);(287.0,0.1001);(288.0,0.2002);(289.0,2.002002);(290.0,0.700701);(291.0,0.2002);(302.0,0.1001);(303.0,1.101101);(304.0,0.3003);(305.0,0.1001);(375.0,0.1001);(376.0,0.2002);(377.0,2.002002);(378.0,0.700701);(379.0,0.3003);(392.0,0.1001)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,0.4004);(86.0,25.725726);(87.0,2.702703);(88.0,1.101101);(89.0,0.500501);(90.0,0.2002);(91.0,0.3003);(92.0,0.1001);(93.0,0.1001);(99.0,0.2002);(100.0,11.211211);(101.0,2.202202);(102.0,3.303303);(103.0,0.900901);(104.0,0.2002);(105.0,0.1001);(113.0,0.4004);(114.0,0.4004);(115.0,1.701702);(116.0,1.301301);(117.0,2.202202);(118.0,0.500501);(119.0,0.3003);(120.0,0.1001);(121.0,0.1001);(127.0,0.2002);(128.0,1.301301);(129.0,2.102102);(130.0,4.404404);(131.0,2.002002);(132.0,0.800801);(133.0,0.4004);(134.0,0.2002);(135.0,0.2002);(136.0,0.1001);(137.0,0.1001);(140.0,0.1001);(141.0,0.2002);(142.0,0.800801);(143.0,0.900901);(144.0,1.501502);(145.0,0.600601);(146.0,4.304304);(147.0,1.001001);(148.0,0.4004);(149.0,0.1001);(154.0,0.2002);(155.0,0.1001);(156.0,0.500501);(157.0,0.2002);(158.0,0.900901);(159.0,0.4004);(160.0,0.600601);(161.0,0.3003);(162.0,0.2002);(163.0,0.1001);(169.0,0.1001);(170.0,0.600601);(171.0,0.2002);(172.0,1.601602);(173.0,0.600601);(174.0,100.0);(175.0,18.318318);(176.0,8.408408);(177.0,1.001001);(178.0,0.2002);(181.0,0.1001);(184.0,0.3003);(185.0,0.2002);(186.0,0.600601);(187.0,0.3003);(188.0,2.702703);(189.0,0.600601);(190.0,0.3003);(198.0,0.1001);(199.0,0.1001);(200.0,0.4004);(201.0,0.2002);(202.0,1.501502);(203.0,0.500501);(204.0,0.700701);(205.0,0.2002);(206.0,0.1001);(213.0,0.1001);(214.0,0.1001);(215.0,0.2002);(216.0,0.700701);(217.0,0.3003);(218.0,4.504505);(219.0,1.301301);(220.0,0.4004);(229.0,0.1001);(230.0,0.4004);(231.0,0.4004);(232.0,0.500501);(233.0,0.3003);(234.0,0.1001);(244.0,0.1001);(246.0,0.2002);(248.0,0.2002);(260.0,0.4004);(261.0,0.2002);(262.0,0.2002);(263.0,0.1001);(272.0,0.1001);(273.0,0.1001);(274.0,0.2002);(275.0,0.1001);(276.0,0.3003);(277.0,0.1001);(287.0,0.1001);(288.0,0.2002);(289.0,1.401401);(290.0,0.600601);(291.0,0.2002);(302.0,0.1001);(303.0,0.800801);(304.0,0.3003);(305.0,0.1001);(375.0,0.1001);(376.0,0.2002);(377.0,1.601602);(378.0,0.700701);(379.0,0.3003);(392.0,0.3003);(393.0,0.1001)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,0.4004);(86.0,21.121121);(87.0,2.402402);(88.0,0.700701);(98.0,0.1001);(100.0,9.109109);(101.0,1.701702);(102.0,1.901902);(103.0,0.4004);(104.0,0.1001);(106.0,0.1001);(113.0,0.1001);(114.0,0.3003);(115.0,0.700701);(116.0,0.700701);(117.0,1.801802);(118.0,0.2002);(119.0,0.3003);(121.0,0.2002);(127.0,0.1001);(128.0,0.3003);(129.0,0.2002);(130.0,3.903904);(131.0,2.002002);(132.0,0.500501);(133.0,0.4004);(138.0,0.1001);(142.0,0.500501);(143.0,0.3003);(144.0,0.800801);(145.0,0.500501);(146.0,1.701702);(147.0,1.001001);(148.0,0.1001);(154.0,0.2002);(156.0,0.3003);(157.0,0.1001);(158.0,1.001001);(160.0,0.3003);(168.0,0.1001);(169.0,0.2002);(170.0,0.2002);(172.0,1.801802);(173.0,0.500501);(174.0,100.0);(175.0,18.418418);(176.0,8.308308);(177.0,1.001001);(178.0,0.1001);(185.0,0.2002);(186.0,0.900901);(187.0,0.1001);(188.0,0.2002);(190.0,0.1001);(194.0,0.1001);(200.0,0.2002);(201.0,0.2002);(202.0,2.302302);(203.0,0.500501);(204.0,0.3003);(209.0,0.1001);(213.0,0.1001);(214.0,0.2002);(215.0,0.1001);(216.0,0.4004);(217.0,0.600601);(218.0,0.700701);(219.0,0.3003);(226.0,0.2002);(230.0,0.500501);(231.0,0.2002);(232.0,0.2002);(233.0,0.4004);(234.0,0.1001);(235.0,0.2002);(236.0,0.2002);(243.0,0.1001);(245.0,0.1001);(246.0,0.2002);(248.0,0.2002);(256.0,0.1001);(258.0,0.1001);(260.0,1.301301);(261.0,0.4004);(268.0,0.1001);(272.0,0.3003);(273.0,0.1001);(274.0,0.500501);(276.0,0.1001);(286.0,0.1001);(287.0,0.2002);(288.0,0.500501);(289.0,0.500501);(290.0,3.703704);(291.0,1.901902);(292.0,0.600601);(293.0,0.2002);(296.0,0.1001);(299.0,0.1001);(300.0,0.1001);(302.0,0.3003);(303.0,0.1001);(314.0,0.2002);(349.0,0.1001);(354.0,0.1001);(361.0,0.700701);(362.0,0.2002);(363.0,0.1001);(393.0,0.1001);(395.0,0.1001);(404.0,0.1001);(447.0,0.1001);(448.0,0.1001);(449.0,0.600601);(450.0,0.600601);(464.0,0.4004);(465.0,0.3003);(466.0,0.1001);(488.0,0.1001);(496.0,0.1001);(499.0,0.3003)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(60.0,0.800801);(61.0,0.500501);(62.0,0.1001);(63.0,0.1001);(67.0,0.1001);(70.0,0.4004);(71.0,0.3003);(72.0,1.001001);(73.0,100.0);(74.0,8.308308);(75.0,3.003003);(76.0,0.2002);(77.0,0.800801);(78.0,0.1001);(83.0,0.2002);(84.0,0.3003);(85.0,0.3003);(86.0,18.118118);(87.0,1.701702);(88.0,0.700701);(89.0,0.1001);(91.0,0.1001);(99.0,0.1001);(100.0,7.907908);(101.0,1.301301);(102.0,1.101101);(103.0,0.3003);(105.0,0.1001);(113.0,0.2002);(114.0,0.2002);(115.0,0.700701);(116.0,0.700701);(117.0,1.201201);(118.0,0.2002);(119.0,0.2002);(127.0,0.1001);(128.0,0.3003);(129.0,0.3003);(130.0,2.502503);(131.0,1.401401);(132.0,0.4004);(133.0,0.3003);(134.0,0.1001);(135.0,0.1001);(142.0,0.2002);(143.0,0.2002);(144.0,0.600601);(145.0,0.3003);(146.0,0.900901);(147.0,0.500501);(148.0,0.1001);(149.0,0.1001);(154.0,0.1001);(156.0,0.2002);(157.0,0.1001);(158.0,0.800801);(159.0,0.3003);(160.0,0.2002);(161.0,0.1001);(169.0,0.1001);(170.0,0.2002);(171.0,0.1001);(172.0,1.101101);(173.0,0.3003);(174.0,96.396396);(175.0,17.417417);(176.0,8.308308);(177.0,1.001001);(178.0,0.2002);(184.0,0.2002);(185.0,0.1001);(186.0,0.700701);(187.0,0.2002);(188.0,0.2002);(190.0,0.1001);(198.0,0.1001);(199.0,0.1001);(200.0,0.3003);(201.0,0.2002);(202.0,1.601602);(203.0,0.3003);(204.0,0.2002);(214.0,0.1001);(215.0,0.1001);(216.0,0.3003);(217.0,0.3003);(218.0,0.4004);(219.0,0.1001);(230.0,0.3003);(231.0,0.1001);(232.0,0.3003);(233.0,0.2002);(234.0,0.1001);(244.0,0.1001);(246.0,0.1001);(258.0,0.1001);(260.0,0.800801);(261.0,0.2002);(262.0,0.1001);(272.0,0.1001);(273.0,0.1001);(274.0,0.2002);(275.0,0.1001);(276.0,0.1001);(287.0,0.2002);(288.0,0.4004);(289.0,0.2002);(290.0,2.602603);(291.0,0.900901);(292.0,0.3003);(293.0,0.1001);(302.0,0.3003);(303.0,0.2002);(304.0,0.1001);(361.0,0.700701);(362.0,0.3003);(363.0,0.1001);(375.0,0.1001);(448.0,0.1001);(449.0,0.700701);(450.0,0.3003);(451.0,0.1001);(464.0,0.500501);(465.0,0.3003);(466.0,0.1001)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(60.0,1.201201);(61.0,0.900901);(62.0,0.1001);(63.0,0.3003);(64.0,0.1001);(65.0,0.2002);(66.0,0.1001);(67.0,0.1001);(69.0,0.1001);(70.0,0.500501);(71.0,0.500501);(72.0,1.201201);(73.0,77.077077);(74.0,7.407407);(75.0,3.403403);(76.0,0.600601);(77.0,1.101101);(78.0,0.2002);(83.0,0.2002);(84.0,0.3003);(85.0,0.4004);(86.0,25.725726);(87.0,2.502503);(88.0,1.101101);(89.0,0.500501);(90.0,0.3003);(91.0,0.4004);(92.0,0.1001);(93.0,0.1001);(98.0,0.1001);(99.0,0.2002);(100.0,11.411411);(101.0,2.102102);(102.0,3.103103);(103.0,0.900901);(104.0,0.2002);(105.0,0.2002);(107.0,0.1001);(113.0,0.3003);(114.0,0.4004);(115.0,1.701702);(116.0,1.201201);(117.0,2.102102);(118.0,0.500501);(119.0,0.3003);(120.0,0.1001);(121.0,0.2002);(126.0,0.1001);(127.0,0.2002);(128.0,1.301301);(129.0,1.901902);(130.0,3.803804);(131.0,1.701702);(132.0,0.700701);(133.0,0.4004);(134.0,0.2002);(135.0,0.2002);(136.0,0.1001);(137.0,0.1001);(140.0,0.1001);(141.0,0.2002);(142.0,0.700701);(143.0,0.800801);(144.0,1.401401);(145.0,0.500501);(146.0,3.603604);(147.0,0.800801);(148.0,0.4004);(149.0,0.1001);(150.0,0.1001);(154.0,0.2002);(155.0,0.1001);(156.0,0.500501);(157.0,0.2002);(158.0,0.900901);(159.0,0.4004);(160.0,0.600601);(161.0,0.2002);(162.0,0.2002);(163.0,0.1001);(169.0,0.1001);(170.0,0.500501);(171.0,0.2002);(172.0,1.501502);(173.0,0.500501);(174.0,100.0);(175.0,18.618619);(176.0,9.109109);(177.0,1.101101);(178.0,0.2002);(179.0,0.1001);(181.0,0.1001);(184.0,0.3003);(185.0,0.2002);(186.0,0.600601);(187.0,0.2002);(188.0,2.102102);(189.0,0.500501);(190.0,0.3003);(191.0,0.1001);(193.0,0.1001);(198.0,0.1001);(199.0,0.1001);(200.0,0.4004);(201.0,0.2002);(202.0,1.401401);(203.0,0.4004);(204.0,0.500501);(205.0,0.1001);(213.0,0.1001);(214.0,0.1001);(215.0,0.2002);(216.0,0.600601);(217.0,0.2002);(218.0,3.903904);(219.0,1.101101);(220.0,0.3003);(221.0,0.1001);(229.0,0.1001);(230.0,0.3003);(231.0,0.3003);(232.0,0.500501);(233.0,0.2002);(234.0,0.1001);(236.0,0.1001);(246.0,0.1001);(248.0,0.1001);(249.0,0.1001);(260.0,0.3003);(261.0,0.1001);(262.0,0.1001);(271.0,0.1001);(272.0,0.1001);(273.0,0.1001);(274.0,0.2002);(275.0,0.1001);(276.0,0.3003);(277.0,0.1001);(278.0,0.1001);(287.0,0.1001);(288.0,0.1001);(289.0,1.301301);(290.0,0.500501);(291.0,0.1001);(292.0,0.1001);(303.0,0.700701);(304.0,0.2002);(305.0,0.1001);(375.0,0.1001);(376.0,0.1001);(377.0,1.501502);(378.0,0.600601);(379.0,0.2002);(392.0,0.3003);(393.0,0.1001)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(86.0,0.124);(87.0,0.012);(88.0,0.005);(100.0,0.057);(101.0,0.009);(102.0,0.009);(116.0,0.006);(117.0,0.016);(130.0,0.019);(131.0,0.013);(132.0,0.005);(144.0,0.008);(146.0,0.008);(158.0,0.01);(172.0,0.012);(174.0,1.0);(175.0,0.184);(176.0,0.082);(177.0,0.009);(186.0,0.008);(200.0,0.005);(202.0,0.02);(203.0,0.01);(216.0,0.006);(217.0,0.007);(218.0,0.007);(230.0,0.007);(232.0,0.003);(233.0,0.005);(260.0,0.01);(274.0,0.005);(276.0,0.006);(288.0,0.006);(290.0,0.04);(291.0,0.012);(292.0,0.006);(302.0,0.007);(303.0,0.006);(304.0,0.006);(361.0,0.012);(362.0,0.007);(363.0,0.006);(375.0,0.005);(449.0,0.015);(450.0,0.008);(451.0,0.005);(464.0,0.009);(465.0,0.006);(466.0,0.006)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(86.0,0.194);(87.0,0.02);(88.0,0.009);(100.0,0.091);(101.0,0.015);(102.0,0.025);(103.0,0.006);(115.0,0.013);(116.0,0.011);(117.0,0.017);(128.0,0.015);(129.0,0.021);(130.0,0.033);(131.0,0.016);(132.0,0.005);(142.0,0.007);(143.0,0.007);(144.0,0.013);(146.0,0.029);(158.0,0.009);(160.0,0.008);(170.0,0.005);(172.0,0.014);(174.0,1.0);(175.0,0.177);(176.0,0.08);(177.0,0.009);(186.0,0.006);(188.0,0.025);(189.0,0.005);(202.0,0.015);(203.0,0.005);(204.0,0.018);(216.0,0.007);(218.0,0.051);(219.0,0.013);(220.0,0.004);(230.0,0.004);(231.0,0.003);(232.0,0.006);(260.0,0.003);(276.0,0.004);(289.0,0.017);(290.0,0.006);(303.0,0.01);(304.0,0.003);(377.0,0.027);(378.0,0.01);(379.0,0.005);(392.0,0.005)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(26.00252462,1.083336331);(28.01817382,5.456164567);(30.03382302,31.98919428);(31.04164762,1.428075294);(32.04947222,1.519112081);(53.00219012,1.005814402);(104.0368962,0.9994945792);(104.0494722,1.26849034);(107.0365617,1.037068918);(118.0525454,1.547304931);(118.0651214,1.433758307);(119.0491377,1.303569906);(119.06037,1.208445848);(132.0443863,1.903303368);(133.0522109,1.681247012);(145.0522109,3.598549487);(145.0760192,1.286325814);(146.0600355,5.86656738);(146.0838438,1.387938729);(147.0678601,3.562214582);(147.0916684,2.908623675);(148.0756847,4.330217456);(148.099493,1.619528509);(149.0835093,3.290251473);(150.0913339,1.620838062);(159.0678601,2.567297378);(160.0631087,1.529444522);(160.0756847,3.314901128);(161.0709333,1.429398501);(175.0865825,1.059450871);(176.0944071,5.764072266)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(28.01817382,1.642901892);(30.03382302,16.14258165);(71.03115062,1.174403526);(73.04679982,8.72452871);(74.04796012,0.7465250857);(75.06244902,0.7774254091);(146.0600355,1.425399096);(147.0678601,1.130978961);(148.0756847,3.25203215);(149.0835093,1.393486055);(174.0787579,0.7170717468);(175.0865825,2.633650723);(176.0944071,1.54964408);(177.1022317,1.050089366);(178.0920692,0.7994726645);(190.1046452,0.9132781376);(203.0998938,0.7166929964);(204.0839101,0.9462570861);(205.0917347,0.7447329259);(205.115543,0.8947236384);(217.0917347,0.8807668334);(218.0995593,2.660453727);(219.1073839,0.9268724624);(219.1311922,1.289600498);(220.1152085,0.7084364521);(220.1390168,0.7180463166);(232.1026325,1.16457335);(232.1152085,1.401884585);(233.1104571,3.001535841);(247.1261063,0.9644114981);(248.1339309,2.043059373)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(26.00252462,0.766098059);(28.01817382,5.233777362);(29.02599842,0.6282593141);(30.03382302,29.09749598);(31.04164762,1.313975529);(32.04947222,1.231114074);(104.0494722,0.6211412915);(107.0365617,0.8497885679);(118.0525454,0.9743467335);(118.0651214,1.019118525);(119.06037,0.8279745242);(132.0443863,1.265589262);(132.0681946,0.6233496191);(133.0522109,0.9927717576);(134.0838438,0.6012512258);(145.0522109,2.076397621);(145.0760192,0.7595718717);(146.0600355,3.539559853);(146.0838438,0.81957402);(147.0678601,2.215444807);(147.0916684,1.717534317);(148.0756847,2.14155001);(148.099493,0.9563271508);(149.0835093,1.525501729);(150.0913339,0.7590571371);(159.0678601,1.269929342);(160.0631087,0.9367339003);(160.0756847,1.774178615);(161.0709333,0.8922267341);(175.0865825,2.338354314);(176.0944071,3.096529401)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(28.01817382,0.8223769302);(30.03382302,2.819177199);(57.01550142,0.8110987168);(59.03115062,1.474837002);(71.03115062,2.316331187);(73.04679982,12.5775263);(74.04204842,0.8194250887);(74.04796012,1.076211588);(74.05462442,1.426923339);(75.06244902,2.131339849);(88.05769762,1.578312064);(100.0576976,1.343163788);(102.0733468,12.93097693);(103.0746232,1.304563428);(103.0811714,0.7267837953);(104.088996,0.7325843644);(108.0443863,0.7390388003);(132.0443863,1.513597313);(145.0522109,0.7877569613);(146.0600355,4.025553087);(147.0678601,1.111123478);(159.0678601,0.81935702);(160.0756847,1.983301463);(175.0865825,2.125917328);(203.0998938,0.7664254838);(205.115543,0.9624599618);(219.1311922,0.9786067308);(232.1026325,0.9822811856);(233.1104571,3.369787276);(247.1261063,0.7318387244);(248.1339309,1.250654223)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(28.01817382,1.642901892);(30.03382302,16.14258165);(71.03115062,1.174403526);(73.04679982,8.72452871);(74.04796012,0.7465250857);(75.06244902,0.7774254091);(146.0600355,1.425399096);(147.0678601,1.130978961);(148.0756847,3.25203215);(149.0835093,1.393486055);(174.0787579,0.7170717468);(175.0865825,2.633650723);(176.0944071,1.54964408);(177.1022317,1.050089366);(178.0920692,0.7994726645);(190.1046452,0.9132781376);(203.0998938,0.7166929964);(204.0839101,0.9462570861);(205.0917347,0.7447329259);(205.115543,0.8947236384);(217.0917347,0.8807668334);(218.0995593,2.660453727);(219.1073839,0.9268724624);(219.1311922,1.289600498);(220.1152085,0.7084364521);(220.1390168,0.7180463166);(232.1026325,1.16457335);(232.1152085,1.401884585);(233.1104571,3.001535841);(247.1261063,0.9644114981);(248.1339309,2.043059373)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(26.00252462,0.7422880051);(28.01817382,0.8120005102);(30.03382302,7.35547863);(32.04947222,1.742230449);(55.05422362,0.9413234302);(57.06987282,1.970733305);(59.03115062,1.630655371);(75.02606472,1.251114388);(113.0417139,1.195672893);(115.0937474,0.8018349806);(119.06037,0.8634764253);(131.06037,0.8786840951);(135.0916684,0.8963431858);(147.0916684,1.460544983);(159.0916684,0.876703133);(175.0865825,4.413688829);(176.0944071,3.274743473);(177.1022317,4.257256848);(190.0682609,1.041869904);(202.0682609,1.094785948);(204.0839101,2.251732058);(206.0995593,1.058170324);(219.0948079,2.004763054);(232.1026325,0.7637951589);(233.1104571,4.202141716);(234.1126321,0.8204240627);(234.1182817,1.465867279);(235.1261063,2.156700955);(260.1465069,0.7948274494);(274.1495801,0.7287864036);(275.1574047,2.691271749)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(28.01817382,0.7318602267);(30.03382302,2.217830986);(55.05422362,1.019527225);(56.06204822,0.7121437069);(57.01550142,0.8087161634);(57.06987282,2.368562413);(59.03115062,3.208105015);(59.08552202,0.7080159703);(74.04204842,1.669917549);(86.04204842,2.53508193);(88.05769762,6.243961675);(108.0443863,0.8543728844);(115.0937474,1.512637983);(132.0443863,1.118201578);(144.1202944,3.129156815);(146.0600355,2.69640226);(159.0678601,0.8521499776);(160.0756847,2.911509535);(175.0865825,3.091080627);(176.0944071,0.6812914278);(177.1022317,1.505544651);(203.0998938,0.6883546817);(205.115543,1.366175307);(206.0995593,0.755324141);(207.1311922,0.8887380542);(219.0948079,1.30353608);(233.1104571,4.610010921);(234.1126321,0.9000562439);(234.1182817,1.213025762);(235.1261063,2.043798194);(275.1574047,2.477819465)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(28.01817382,1.014837363);(30.03382302,9.855046472);(32.04947222,1.02827354);(41.03857442,1.396338526);(55.05422362,1.699883056);(56.06204822,1.027022398);(57.06987282,4.791617162);(59.03115062,1.324617218);(115.0937474,1.087170059);(146.0600355,1.409415892);(147.0678601,1.28702522);(148.0756847,3.702611283);(149.0835093,2.202501454);(150.0913339,1.340476844);(174.0787579,0.6681270098);(175.0865825,3.081933566);(176.0944071,1.416261795);(177.1022317,2.339806238);(204.0839101,1.417315424);(219.0948079,0.6859590687);(232.1026325,1.061781377);(233.1104571,11.68226304);(234.1126321,2.280839237);(234.1182817,2.04624782);(235.1261063,1.638525954);(260.1465069,1.131234241);(261.1781398,0.7708474818);(274.1495801,0.6795445292);(274.1621561,0.838034942);(275.1574047,2.345591305);(290.1808785,0.8333606289)
LC-MS/MS	Quattro_QQQ	Positive	low	View Spectrum	(132.039,1.238);(159.992,100.0);(176.991,2.23)
LC-MS/MS	Quattro_QQQ	Positive	med	View Spectrum	(67.142,7.869);(79.134,5.553);(91.056,5.578);(105.039,22.809);(115.033,75.299);(116.993,45.418);(130.149,7.47);(131.984,47.809);(133.085,11.454);(142.064,21.414);(143.274,9.163);(159.734,100.0)
LC-MS/MS	Quattro_QQQ	Positive	high	View Spectrum	(65.175,21.847);(67.103,9.122);(77.136,65.766);(79.002,36.036);(89.128,37.162);(90.322,20.045);(91.306,9.854);(103.095,26.577);(104.36,12.162);(105.094,28.829);(114.979,100.0);(116.938,55.405);(130.095,35.811);(131.328,13.851);(132.952,22.973);(142.431,8.896);(158.399,10.923);(159.281,13.514)
LC-MS/MS	EI-B (HITACHI M-80)	Positive	Not Available	View Spectrum	(15.0,0.017017017);(16.0,0.012012012);(17.0,0.039039039);(18.0,0.045045045);(27.0,0.016016016);(28.0,0.0710710711);(29.0,0.0730730731);(30.0,0.1851851852);(31.0,0.1141141141);(32.0,0.042042042);(39.0,0.015015015);(41.0,0.02002002);(42.0,0.015015015);(43.0,0.038038038);(44.0,0.0540540541);(45.0,0.5385385385);(46.0,0.011011011);(47.0,0.011011011);(50.0,0.0980980981);(51.0,0.2062062062);(55.0,0.011011011);(57.0,0.012012012);(60.0,0.026026026);(63.0,0.016016016);(65.0,0.028028028);(69.0,0.3633633634);(70.0,0.018018018);(73.0,0.013013013);(74.0,0.026026026);(78.0,0.014014014);(86.0,0.0720720721);(89.0,0.027027027);(90.0,0.018018018);(91.0,0.0550550551);(95.0,0.049049049);(97.0,0.028028028);(114.0,0.011011011);(116.0,0.011011011);(117.0,0.0570570571);(118.0,0.042042042);(119.0,0.01001001);(128.0,0.013013013);(130.0,0.015015015);(133.0,0.011011011);(145.0,0.033033033);(146.0,1.0);(147.0,0.6726726727);(148.0,0.0720720721);(159.0,0.021021021);(160.0,0.014014014);(176.0,0.3593593594);(177.0,0.048048048)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(50.3,0.001001001);(51.7,0.001001001);(70.9,0.003003003);(81.3,0.001001001);(82.9,0.001001001);(87.6,0.001001001);(99.3,0.001001001);(105.0,0.001001001);(112.9,0.001001001);(114.8,0.001001001);(117.1,0.001001001);(124.3,0.001001001);(128.0,0.001001001);(131.7,0.002002002);(135.1,0.001001001);(141.2,0.001001001);(142.2,0.001001001);(143.1,0.001001001);(145.1,0.002002002);(149.4,0.001001001);(158.9,0.001001001);(160.1,1.0);(168.9,0.001001001);(177.3,0.4344344344);(195.3,0.001001001)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(70.9,0.001001001);(73.1,0.001001001);(75.7,0.001001001);(80.6,0.001001001);(84.1,0.001001001);(89.8,0.001001001);(96.3,0.001001001);(99.8,0.001001001);(100.4,0.001001001);(105.3,0.001001001);(107.4,0.001001001);(113.9,0.001001001);(114.9,0.008008008);(117.2,0.005005005);(120.8,0.001001001);(124.4,0.001001001);(128.1,0.003003003);(131.0,0.001001001);(132.2,0.018018018);(132.9,0.004004004);(134.1,0.001001001);(141.9,0.006006006);(143.2,0.002002002);(144.3,0.001001001);(148.0,0.002002002);(148.9,0.001001001);(159.3,0.003003003);(160.2,1.0);(177.2,0.001001001)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(54.7,0.001001001);(67.3,0.027027027);(71.9,0.001001001);(76.9,0.004004004);(79.0,0.007007007);(79.3,0.002002002);(80.7,0.002002002);(82.2,0.003003003);(84.4,0.001001001);(86.8,0.002002002);(91.0,0.011011011);(91.4,0.001001001);(93.1,0.004004004);(94.2,0.006006006);(95.3,0.002002002);(99.8,0.004004004);(103.0,0.011011011);(104.1,0.003003003);(105.0,0.0910910911);(106.7,0.007007007);(107.2,0.009009009);(115.3,0.3673673674);(115.9,0.011011011);(117.2,0.2612612613);(118.0,0.007007007);(118.5,0.001001001);(119.2,0.001001001);(120.4,0.001001001);(123.9,0.001001001);(128.1,0.003003003);(129.9,0.021021021);(131.0,0.039039039);(132.1,0.2892892893);(133.1,0.0760760761);(134.2,0.006006006);(140.2,0.003003003);(140.4,0.002002002);(141.1,0.003003003);(142.3,0.1291291291);(142.9,0.0610610611);(143.7,0.008008008);(145.3,0.005005005);(148.1,0.006006006);(149.5,0.002002002);(158.2,0.002002002);(159.1,0.0650650651);(160.1,1.0);(170.3,0.001001001)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(44.2,0.002002002);(55.1,0.01001001);(64.9,0.023023023);(67.1,0.0760760761);(67.6,0.002002002);(71.7,0.003003003);(77.2,0.1061061061);(77.7,0.004004004);(79.1,0.1201201201);(79.8,0.012012012);(81.4,0.002002002);(88.9,0.027027027);(90.1,0.018018018);(91.2,0.0940940941);(91.9,0.006006006);(93.1,0.02002002);(94.1,0.038038038);(95.4,0.004004004);(98.3,0.003003003);(102.9,0.1081081081);(104.2,0.032032032);(105.1,0.3213213213);(105.9,0.015015015);(107.0,0.037037037);(110.0,0.002002002);(115.3,1.0);(116.1,0.1031031031);(117.2,0.7657657658);(119.5,0.005005005);(120.1,0.017017017);(121.1,0.002002002);(125.2,0.002002002);(128.0,0.002002002);(130.1,0.1181181181);(131.0,0.1261261261);(132.1,0.1961961962);(133.1,0.1471471471);(133.8,0.004004004);(140.0,0.025025025);(141.1,0.033033033);(142.2,0.1101101101);(143.1,0.1661661662);(144.2,0.023023023);(144.9,0.024024024);(158.1,0.024024024);(159.2,0.1491491491);(160.0,0.1491491491);(160.9,0.002002002)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(39.5,0.007007007);(51.3,0.007007007);(54.2,0.007007007);(55.2,0.024024024);(64.9,0.1741741742);(67.0,0.1171171171);(74.6,0.011011011);(77.1,0.5355355355);(78.0,0.1171171171);(79.2,0.3153153153);(79.9,0.031031031);(81.0,0.014014014);(89.0,0.2952952953);(89.9,0.2132132132);(91.0,0.1301301301);(91.9,0.018018018);(93.2,0.035035035);(94.0,0.0800800801);(95.3,0.0550550551);(102.1,0.023023023);(103.2,0.3083083083);(104.1,0.1721721722);(105.1,0.3393393393);(106.3,0.048048048);(106.9,0.042042042);(107.4,0.027027027);(111.5,0.004004004);(114.0,0.028028028);(115.3,1.0);(116.2,0.1401401401);(117.2,0.7447447447);(118.1,0.023023023);(128.2,0.027027027);(130.2,0.3773773774);(131.0,0.1381381381);(132.1,0.049049049);(133.0,0.1641641642);(140.2,0.042042042);(141.0,0.0580580581);(142.2,0.0760760761);(143.3,0.0890890891);(144.2,0.031031031);(145.2,0.014014014);(158.2,0.0750750751);(159.2,0.0870870871)
LC-MS/MS	LC-ESI-QTOF (UPLC Q-Tof Premier, Waters)	Positive	Not Available	View Spectrum	(160.0758,0.4854854855);(176.9541,0.0730730731);(177.1014,1.0)
LC-MS/MS	LC-ESI-QTOF (UPLC Q-Tof Premier, Waters)	Positive	Not Available	View Spectrum	(160.0746,1.0);(176.95,0.0650650651);(176.9854,0.0770770771);(177.0211,0.0680680681);(177.0652,0.1021021021);(177.0965,0.6406406406)
LC-MS/MS	Linear Ion Trap	negative	Not Available	View Spectrum	(62.0,0.012919);(78.666668,0.012517);(80.916668,0.021798);(94.916668,0.011745);(95.087727,0.01483);(95.833335,0.0256);(96.839227,0.34568);(98.832347,0.328484);(102.583335,0.0117);(103.113692,0.014558);(107.937357,0.021178);(109.666668,0.017085);(110.833335,0.020928);(112.841111,2.262279);(118.634256,0.014663);(119.000002,0.026487);(120.583335,0.017316);(120.833335,0.015866);(121.833335,0.018442);(121.906654,0.018442);(122.819824,0.041343);(124.666669,0.012899);(125.583336,0.013584);(126.740207,0.011945);(129.690581,0.012883);(130.941441,0.029515);(132.033039,0.012835);(132.774731,0.022802);(134.712488,0.034697);(135.000003,0.019092);(137.166669,0.034214);(137.833336,0.012642);(138.666669,0.039961);(138.916669,0.055504);(139.750003,0.014648);(140.000003,0.024189);(140.710124,0.02614);(142.121416,0.011947);(143.750003,0.011365);(146.910635,0.109533);(147.750003,0.030879);(148.000003,0.042128);(148.41667,0.01615);(148.750003,0.043221);(149.083336,0.030513);(150.988783,0.025904);(151.923209,0.02498);(152.737228,0.039867);(153.000003,0.016528);(153.91667,0.071597);(154.872868,0.030511);(157.107703,0.013715);(159.083337,0.011917);(160.91667,0.019542);(162.083337,0.031683);(162.41667,0.049722);(162.833337,0.074948);(163.750003,0.018654);(164.833337,0.045896);(164.932316,0.045896);(165.66667,0.014378);(166.000003,0.022005);(166.959934,0.352106);(167.833337,0.033257);(168.083337,0.023809);(168.083337,0.023809);(168.750004,0.014331);(169.000004,0.020506);(169.833337,0.012358);(170.189603,0.017415);(172.775097,0.196532);(174.974943,0.428711);(175.850702,0.012466);(178.41667,0.013725);(178.666671,0.043417);(179.000004,0.080063);(180.833337,0.083878);(180.922998,0.094315);(181.769359,0.032591);(182.083337,0.031634);(182.416671,0.018916);(182.984837,0.285266);(184.02122,0.167612);(190.700119,0.013344);(190.916671,0.014451);(192.833338,0.112012);(193.083338,0.132051);(193.833338,0.053769);(194.083338,0.090175);(195.922364,0.067166);(211.833338,0.021893)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(115.979,1.48813);(132.083,2.7516);(159.951,1.94572);(160.073,100.0)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(56.942,1.44);(67.04,6.44878);(72.937,1.1122);(74.951,1.1239);(77.034,0.68527);(79.052,1.44976);(85.945,0.92449);(91.053,1.80293);(94.04,1.24488);(96.939,2.74537);(103.053,1.1522);(105.07,13.12195);(107.049,1.1522);(114.946,1.17561);(115.054,44.85854);(115.98,0.73405);(116.05,1.80293);(117.058,26.01951);(130.067,4.32781);(131.066,7.94927);(131.973,1.73268);(132.083,44.88781);(133.065,16.68293);(140.051,1.11512);(141.057,0.95707);(142.065,18.45854);(143.072,11.85366);(144.048,2.17854);(145.052,1.55902);(159.069,14.87805);(160.076,100.0)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(39.02,0.9012);(43.015,1.18211);(51.941,1.43942);(53.041,0.86606);(54.034,1.47456);(55.018,3.54633);(55.935,1.21701);(56.942,6.82231);(63.021,1.58565);(65.037,20.5972);(66.043,2.1885);(67.04,13.50455);(67.934,6.78791);(68.94,1.36913);(70.956,0.98304);(72.935,5.64021);(77.037,33.66921);(78.044,6.44139);(79.052,26.19808);(80.047,2.90735);(89.038,17.71934);(90.045,10.71516);(91.055,11.1305);(92.053,1.12337);(93.056,1.42787);(94.042,6.59376);(95.05,8.91865);(96.939,2.79676);(102.046,1.2755);(103.055,17.6235);(104.051,12.63947);(105.067,31.85058);(106.053,4.13124);(107.049,4.83411);(113.037,0.6203);(114.046,2.32293);(115.054,100.0);(116.052,13.72082);(117.058,56.1563);(118.054,1.70853);(128.051,2.15335);(130.066,36.07766);(131.066,27.27943);(132.076,11.43278);(133.055,28.90145);(134.065,1.42197);(140.051,5.93266);(141.057,9.13984);(142.066,9.9189);(143.071,15.79258);(144.052,3.87319);(145.052,3.1015);(158.062,7.61858);(159.069,22.90243);(160.077,2.81396)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(39.021,4.9166);(41.031,2.26397);(42.034,0.83403);(43.016,1.70767);(50.015,1.35029);(51.023,22.43953);(51.938,2.67098);(52.029,4.68724);(52.951,0.85405);(53.038,4.60801);(54.034,1.76731);(55.017,4.86656);(55.934,5.3628);(56.941,7.94412);(59.929,1.23103);(62.014,2.04545);(63.022,27.46455);(64.026,4.03128);(65.038,52.66889);(66.045,7.90242);(67.042,9.21601);(67.934,10.26689);(68.941,3.75313);(70.95,0.70475);(72.936,8.7573);(74.013,0.71476);(75.022,5.3211);(76.031,2.10509);(77.036,100.0);(78.044,34.01585);(79.049,22.54796);(80.048,2.79983);(81.032,1.27106);(87.021,1.60842);(88.027,3.07798);(89.038,82.69392);(90.045,27.38532);(91.053,7.88157);(92.05,1.74729);(93.054,1.72769);(94.042,4.93328);(95.049,22.73561);(96.041,1.00292);(101.035,0.53628);(102.046,4.54545);(103.055,28.27773);(104.051,34.97081);(105.048,22.97748);(106.045,2.97873);(107.048,2.48207);(113.037,3.91201);(114.046,5.37114);(115.055,51.33444);(116.052,8.02335);(117.058,15.30859);(118.047,1.86656);(128.049,2.81985);(129.054,1.28065);(130.066,30.90075);(131.056,13.06505);(132.05,4.56631);(133.056,6.57214);(140.048,6.10509);(141.06,5.20434);(142.066,4.32861);(143.068,1.09216);(144.048,1.35029);(158.06,2.9191);(159.07,1.50917)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(50.3,0.022895);(51.7,0.028619);(70.9,0.30336);(81.3,0.028619);(82.9,0.022895);(87.6,0.080133);(99.3,0.034343);(105.0,0.068685);(112.9,0.068685);(114.8,0.040066);(117.1,0.09158);(124.3,0.022895);(128.0,0.068685);(131.7,0.165989);(135.1,0.017171);(141.2,0.028619);(142.2,0.143094);(143.1,0.062961);(145.1,0.177437);(149.4,0.034343);(158.9,0.097304);(160.1,100.0);(168.9,0.148818);(177.3,43.477763);(195.3,0.028619)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(70.9,0.075653);(73.1,0.018913);(75.7,0.037826);(80.6,0.037826);(84.1,0.025218);(89.8,0.025218);(96.3,0.037826);(99.8,0.081957);(100.4,0.025218);(105.3,0.113479);(107.4,0.037826);(113.9,0.063044);(114.9,0.813264);(117.2,0.460219);(120.8,0.037826);(124.4,0.050435);(128.1,0.264784);(131.0,0.069348);(132.2,1.821964);(132.9,0.397176);(134.1,0.031522);(141.9,0.573698);(143.2,0.189131);(144.3,0.044131);(148.0,0.195436);(148.9,0.031522);(159.3,0.252175);(160.2,100.0);(177.2,0.094566)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(54.7,0.124766);(67.3,2.703265);(71.9,0.124766);(76.9,0.374298);(79.0,0.727802);(79.3,0.207943);(80.7,0.228738);(82.2,0.270326);(84.4,0.124766);(86.8,0.166355);(91.0,1.1021);(91.4,0.14556);(93.1,0.374298);(94.2,0.644625);(95.3,0.166355);(99.8,0.436681);(103.0,1.081306);(104.1,0.311915);(105.0,9.087128);(106.7,0.748596);(107.2,0.852568);(115.3,36.743606);(115.9,1.143689);(117.2,26.096902);(118.0,0.707008);(118.5,0.124766);(119.2,0.14556);(120.4,0.062383);(123.9,0.062383);(128.1,0.33271);(129.9,2.121023);(131.0,3.867748);(132.1,28.883344);(133.1,7.569141);(134.2,0.582242);(140.2,0.311915);(140.4,0.207943);(141.1,0.33271);(142.3,12.954876);(142.9,6.071948);(143.7,0.831774);(145.3,0.457476);(148.1,0.582242);(149.5,0.166355);(158.2,0.166355);(159.1,6.50863);(160.1,100.0);(170.3,0.083177)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(44.2,0.188235);(55.1,0.988235);(64.9,2.305882);(67.1,7.623529);(67.6,0.188235);(71.7,0.282353);(77.2,10.635294);(77.7,0.423529);(79.1,12.047059);(79.8,1.176471);(81.4,0.188235);(88.9,2.729412);(90.1,1.835294);(91.2,9.411765);(91.9,0.611765);(93.1,2.023529);(94.1,3.764706);(95.4,0.376471);(98.3,0.282353);(102.9,10.823529);(104.2,3.2);(105.1,32.094118);(105.9,1.458824);(107.0,3.670588);(110.0,0.188235);(115.3,100.0);(116.1,10.352941);(117.2,76.611765);(119.5,0.517647);(120.1,1.741176);(121.1,0.235294);(125.2,0.188235);(128.0,0.235294);(130.1,11.858824);(131.0,12.611765);(132.1,19.623529);(133.1,14.682353);(133.8,0.376471);(140.0,2.541176);(141.1,3.294118);(142.2,11.058824);(143.1,16.611765);(144.2,2.258824);(144.9,2.352941);(158.1,2.4);(159.2,14.964706);(160.0,14.964706);(160.9,0.235294)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(39.5,0.706215);(51.3,0.706215);(54.2,0.706215);(55.2,2.40113);(64.9,17.372881);(67.0,11.723164);(74.6,1.129944);(77.1,53.531073);(78.0,11.723164);(79.2,31.497175);(79.9,3.107345);(81.0,1.412429);(89.0,29.519774);(89.9,21.327684);(91.0,12.99435);(91.9,1.836158);(93.2,3.531073);(94.0,8.050847);(95.3,5.508475);(102.1,2.259887);(103.2,30.79096);(104.1,17.231638);(105.1,33.898305);(106.3,4.80226);(106.9,4.237288);(107.4,2.683616);(111.5,0.423729);(114.0,2.824859);(115.3,100.0);(116.2,13.983051);(117.2,74.435028);(118.1,2.259887);(128.2,2.683616);(130.2,37.711864);(131.0,13.841808);(132.1,4.943503);(133.0,16.384181);(140.2,4.237288);(141.0,5.79096);(142.2,7.627119);(143.3,8.898305);(144.2,3.107345);(145.2,1.412429);(158.2,7.485876);(159.2,8.757062)
LC-MS/MS	LC-ESI-IT	positive	Not Available	View Spectrum	(149.1,1.6);(160.1,100.0);(161.0,0.1);(167.7,0.6);(168.3,0.5)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(160.0758,48.578492);(176.9541,7.312732);(177.1014,100.0)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(160.0746,41.85);(176.95,2.721);(176.9854,3.239);(177.0211,2.832);(177.0652,4.27);(177.0965,26.79)
LC-MS/MS	Not Available	positive	Not Available	View Spectrum	(50.687969,0.031911);(51.023788,0.061497);(51.357132,0.036037);(53.602421,0.030816);(57.955887,0.029399);(66.758888,0.031152);(68.89399,0.032538);(72.859718,0.078739);(72.861679,0.077328);(81.598373,0.034144);(83.540939,0.034665);(89.371696,0.032564);(115.05439,0.240523);(115.573631,0.03624);(117.057526,0.038828);(125.805733,0.029596);(132.080658,0.765865);(133.064682,0.172209);(134.060165,0.037038);(135.010635,0.054782);(138.406326,0.037097);(139.197403,0.036473);(142.064987,0.080351);(142.800568,0.037307);(147.000687,0.035465);(148.075333,0.12532);(150.207657,0.034286);(150.516205,0.042636);(152.65361,0.034748);(159.046783,0.04187);(159.06752,0.035494);(159.419785,0.039373);(160.006943,0.148662);(160.075562,100.0);(160.140732,0.065558);(161.07901,0.267683);(177.065567,6.549956);(177.102036,0.164399);(178.122437,0.048768);(185.870377,0.035426)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(56.942,1.44);(67.04,6.45);(72.937,1.11);(74.951,1.12);(79.052,1.45);(91.053,1.8);(94.04,1.24);(96.939,2.75);(103.053,1.15);(105.07,13.12);(107.049,1.15);(114.946,1.18);(115.054,44.86);(116.05,1.8);(117.058,26.02);(130.067,4.33);(131.066,7.95);(131.973,1.73);(132.083,44.89);(133.065,16.68);(140.051,1.12);(142.065,18.46);(143.072,11.85);(144.048,2.18);(145.052,1.56);(159.069,14.88);(160.076,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(45.03967,15.27);(80.0432,30.55);(115.054,13.09);(118.06146,30.55);(119.5667,15.27);(130.06125,30.55);(132.07439,45.82);(136.01608,30.55);(142.05234,15.27);(149.10428,30.55);(159.08517,30.55);(177.09714,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(160.0746,100.0);(177.0965,64.01)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(115.979,1.49);(132.083,2.75);(159.951,1.95);(160.073,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(160.07556,100.0);(177.06557,6.55)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(67.04251,1.9);(77.03935,1.1);(105.07085,4.6);(115.0556,19.1);(117.0588,10.9);(130.06654,1.5);(131.07456,1.5);(132.08227,21.1);(133.06607,4.7);(142.06654,7.4);(143.07414,3.3);(159.06946,5.1);(160.07703,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.021,4.92);(41.031,2.26);(43.016,1.71);(50.015,1.35);(51.023,22.44);(52.029,4.69);(53.038,4.61);(54.034,1.77);(55.017,4.87);(55.934,5.36);(56.941,7.94);(59.929,1.23);(62.014,2.05);(63.022,27.46);(64.026,4.03);(65.038,52.67);(66.045,7.9);(67.042,9.22);(67.934,10.27);(68.941,3.75);(72.936,8.76);(75.022,5.32);(76.031,2.11);(77.036,100.0);(78.044,34.02);(79.049,22.55);(80.048,2.8);(81.032,1.27);(87.021,1.61);(88.027,3.08);(89.038,82.69);(90.045,27.39);(91.053,7.88);(92.05,1.75);(93.054,1.73);(94.042,4.93);(95.049,22.74);(96.041,1.0);(102.046,4.55);(103.055,28.28);(104.051,34.97);(105.048,22.98);(106.045,2.98);(107.048,2.48);(113.037,3.91);(114.046,5.37);(115.055,51.33);(116.052,8.02);(117.058,15.31);(118.047,1.87);(128.049,2.82);(129.054,1.28);(130.066,30.9);(131.056,13.07);(132.05,4.57);(133.056,6.57);(140.048,6.11);(141.06,5.2);(142.066,4.33);(143.068,1.09);(144.048,1.35);(158.06,2.92);(159.07,1.51)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(115.979,1.49);(132.083,2.75);(160.073,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(56.942,1.44);(67.04,6.45);(72.937,1.11);(74.951,1.12);(79.052,1.45);(91.053,1.8);(94.04,1.24);(96.939,2.75);(103.053,1.15);(105.07,13.12);(107.049,1.15);(115.054,44.86);(116.05,1.8);(117.058,26.02);(130.067,4.33);(131.066,7.95);(132.083,44.89);(133.065,16.68);(140.051,1.12);(142.065,18.46);(143.072,11.85);(144.048,2.18);(145.052,1.56);(159.069,14.88);(160.076,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.021,4.92);(41.031,2.26);(43.016,1.71);(50.015,1.35);(51.023,22.44);(51.938,2.67);(52.029,4.69);(53.038,4.61);(54.034,1.77);(55.017,4.87);(55.934,5.36);(56.941,7.94);(59.929,1.23);(62.014,2.05);(63.022,27.46);(64.026,4.03);(65.038,52.67);(66.045,7.9);(67.042,9.22);(67.934,10.27);(68.941,3.75);(72.936,8.76);(75.022,5.32);(76.031,2.11);(77.036,100.0);(78.044,34.02);(79.049,22.55);(80.048,2.8);(81.032,1.27);(87.021,1.61);(88.027,3.08);(89.038,82.69);(90.045,27.39);(91.053,7.88);(92.05,1.75);(93.054,1.73);(94.042,4.93);(95.049,22.74);(96.041,1.0);(102.046,4.55);(103.055,28.28);(104.051,34.97);(105.048,22.98);(106.045,2.98);(107.048,2.48);(113.037,3.91);(114.046,5.37);(115.055,51.33);(116.052,8.02);(117.058,15.31);(118.047,1.87);(128.049,2.82);(129.054,1.28);(130.066,30.9);(131.056,13.06);(132.05,4.57);(133.056,6.57);(140.048,6.11);(141.06,5.2);(142.066,4.33);(143.068,1.09);(144.048,1.35);(158.06,2.92);(159.07,1.51)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(43.015,1.18);(51.941,1.44);(54.034,1.47);(55.018,3.55);(55.935,1.22);(56.942,6.82);(63.021,1.59);(65.037,20.6);(66.043,2.19);(67.04,13.5);(67.934,6.79);(68.94,1.37);(72.935,5.64);(77.037,33.67);(78.044,6.44);(79.052,26.2);(80.047,2.91);(89.038,17.72);(90.045,10.72);(91.055,11.13);(92.053,1.12);(93.056,1.43);(94.042,6.59);(95.05,8.92);(96.939,2.8);(102.046,1.28);(103.055,17.62);(104.051,12.64);(105.067,31.85);(106.053,4.13);(107.049,4.83);(114.046,2.32);(115.054,100.0);(116.052,13.72);(117.058,56.16);(118.054,1.71);(128.051,2.15);(130.066,36.08);(131.066,27.28);(132.076,11.43);(133.055,28.9);(134.065,1.42);(140.051,5.93);(141.057,9.14);(142.066,9.92);(143.071,15.79);(144.052,3.87);(145.052,3.1);(158.062,7.62);(159.069,22.9);(160.077,2.81)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(67.04199,2.1);(91.05255,1.5);(105.0695,5.6);(115.05352,23.6);(117.05651,10.6);(130.06336,1.4);(131.07201,1.3);(132.07974,18.5);(133.06325,5.4);(142.06333,8.2);(143.07065,3.6);(148.0748,1.1);(159.06556,5.0);(160.07305,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(45.03785,3.0);(51.02428,6.2);(54.03638,4.5);(55.02912,1.7);(62.02558,2.1);(64.0478,1.7);(65.03943,21.4);(66.04745,3.1);(67.05494,11.3);(77.0408,27.8);(78.04544,6.8);(79.05432,24.1);(87.03598,3.2);(89.04063,23.1);(90.06044,5.5);(91.05501,8.4);(92.0497,2.3);(93.06951,1.3);(94.04264,6.8);(102.03511,3.5);(103.0531,10.9);(104.05172,18.0);(105.07064,16.7);(106.0686,2.6);(114.04713,2.6);(115.05611,100.0);(116.04868,12.1);(117.05905,64.8);(118.05825,8.0);(120.08008,2.5);(121.07786,3.2);(130.0667,24.7);(131.05071,12.9);(132.05604,5.0);(133.05236,27.9);(134.07165,1.7);(140.0474,1.1);(141.06981,3.7);(142.0857,7.2);(143.07321,12.6);(144.05827,3.9);(158.0615,10.3);(159.06924,13.1);(160.07262,3.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.02443,2.5);(40.03122,1.6);(51.02337,5.9);(55.01935,4.7);(63.02397,1.7);(64.01808,1.4);(65.03924,19.5);(67.04255,6.3);(75.02346,1.3);(76.0305,2.7);(77.03898,44.5);(78.0459,9.0);(79.05429,13.1);(80.05133,1.1);(89.03855,20.3);(90.04687,8.9);(91.05391,7.0);(92.04913,2.2);(93.03265,1.3);(94.04068,8.4);(102.0448,2.2);(103.05391,13.9);(104.04859,13.3);(105.06833,19.3);(106.06357,1.2);(107.04804,5.4);(114.04461,2.9);(115.05362,100.0);(116.04887,16.5);(117.05644,48.6);(118.0405,3.9);(128.0467,1.7);(130.06389,25.0);(131.0716,8.7);(132.07773,2.5);(133.05115,15.5);(140.04855,8.9);(141.05467,5.7);(142.0647,6.0);(143.07188,6.4);(144.04315,2.3);(145.04916,1.8);(158.05975,3.1);(159.06537,19.5);(160.07182,2.1)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(115.05332,1.5);(132.07941,1.7);(160.07309,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(91.05588,1.8);(103.05349,2.1);(105.07163,5.8);(115.05592,14.7);(116.0673,1.1);(117.05861,6.9);(131.075,1.2);(132.08158,21.6);(133.0653,8.2);(142.06461,8.3);(143.07123,3.9);(159.07173,3.6);(160.07567,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(56.942,1.3);(67.04,6.31);(72.937,1.0);(74.951,1.0);(79.052,1.3);(91.053,1.7);(94.04,1.1);(96.939,2.6);(103.053,1.0);(105.07,13.01);(107.049,1.0);(115.054,44.74);(116.05,1.7);(117.058,25.93);(130.067,4.2);(131.066,7.81);(132.083,44.74);(133.065,16.52);(140.051,1.0);(142.065,18.32);(143.072,11.71);(144.048,2.0);(145.052,1.4);(159.069,14.71);(160.076,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(43.015,1.0);(51.941,1.3);(54.034,1.3);(55.018,3.4);(55.935,1.1);(56.942,6.71);(63.021,1.4);(65.037,20.42);(66.043,2.0);(67.04,13.41);(67.934,6.61);(68.94,1.2);(72.935,5.51);(77.037,33.53);(78.044,6.31);(79.052,26.03);(80.047,2.8);(89.038,17.62);(90.045,10.61);(91.055,11.01);(92.053,1.0);(93.056,1.3);(94.042,6.41);(95.05,8.81);(96.939,2.6);(102.046,1.1);(103.055,17.52);(104.051,12.51);(105.067,31.73);(106.053,4.0);(107.049,4.7);(114.046,2.2);(115.054,100.0);(116.052,13.61);(117.058,56.06);(118.054,1.6);(128.051,2.0);(130.066,35.94);(131.066,27.13);(132.076,11.31);(133.055,28.83);(134.065,1.3);(140.051,5.81);(141.057,9.01);(142.066,9.81);(143.071,15.62);(144.052,3.7);(145.052,3.0);(158.062,7.51);(159.069,22.82);(160.077,2.7)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(132.08359,1.8);(132.0954,2.1);(160.07647,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.02114,7.3);(51.02623,3.6);(54.03337,3.0);(55.01791,11.4);(63.02263,9.9);(65.03831,12.8);(66.04551,13.4);(67.0404,1.5);(75.02064,3.3);(77.03842,76.7);(78.0338,6.8);(79.05306,27.5);(80.04816,9.3);(88.02989,2.7);(89.03812,59.1);(90.04575,9.9);(91.05362,24.7);(92.0494,3.9);(94.04023,5.7);(102.04484,3.3);(103.0543,21.1);(104.04815,22.6);(105.06992,21.2);(106.04169,10.5);(107.05046,1.3);(114.04483,3.1);(115.05433,100.0);(116.06003,22.3);(117.05712,86.0);(117.6625,1.1);(126.03079,2.3);(130.06567,29.0);(131.07197,25.3);(132.08114,6.1);(133.05229,9.8);(141.05906,6.8);(142.03928,3.7);(143.07298,6.4);(144.04337,6.4);(145.05239,3.6);(157.05325,2.9);(158.05903,27.4);(159.0675,31.3);(160.07975,5.3)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(115.05436,2.8);(142.06385,1.5);(160.07534,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.021,4.8);(41.031,2.1);(43.016,1.6);(50.015,1.2);(51.023,22.32);(52.029,4.5);(53.038,4.5);(54.034,1.6);(55.017,4.7);(55.934,5.21);(56.941,7.81);(59.929,1.1);(62.014,1.9);(63.022,27.33);(64.026,3.9);(65.038,52.55);(66.045,7.81);(67.042,9.11);(67.934,10.11);(68.941,3.6);(72.936,8.61);(75.022,5.21);(76.031,2.0);(77.036,100.0);(78.044,33.93);(79.049,22.42);(80.048,2.6);(81.032,1.1);(87.021,1.5);(88.027,2.9);(89.038,82.58);(90.045,27.23);(91.053,7.71);(92.05,1.6);(93.054,1.6);(94.042,4.8);(95.049,22.62);(102.046,4.4);(103.055,28.13);(104.051,34.83);(105.048,22.82);(106.045,2.8);(107.048,2.3);(113.037,3.8);(114.046,5.21);(115.055,51.25);(116.052,7.91);(117.058,15.22);(118.047,1.7);(128.049,2.7);(129.054,1.1);(130.066,30.83);(131.056,12.91);(132.05,4.4);(133.056,6.41);(140.048,6.01);(141.06,5.11);(142.066,4.2);(144.048,1.2);(158.06,2.8);(159.07,1.4)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(67.04149,2.2);(91.05208,2.2);(103.05453,1.1);(105.0704,9.3);(115.05389,22.5);(116.04836,2.5);(117.0571,10.9);(130.06537,1.3);(131.07294,3.1);(132.08115,20.2);(133.06349,6.4);(141.05631,1.2);(142.06454,8.7);(143.07203,8.0);(144.04308,3.8);(145.04955,1.4);(159.06673,7.6);(160.07573,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(38.47884,4.5);(43.00062,11.9);(51.20376,8.8);(68.99402,10.7);(83.59467,1.2);(92.27656,2.1);(101.02064,5.3);(119.03293,2.7);(131.03838,34.0);(131.864,4.6);(139.7726,1.1);(144.04534,12.6);(145.05375,33.7);(175.08981,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(42.99977,1.1);(49.81205,1.8);(103.04691,2.0);(131.03532,6.0);(145.05316,6.7);(146.05885,2.3);(175.08746,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(119.01569,1.9);(156.9425,1.2);(175.04239,100.0);(176.04437,5.47);(193.05284,1.01)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(59.01292,2.4);(68.99485,1.7);(71.05977,2.0);(73.02807,3.7);(112.98671,8.9);(131.01253,2.9);(144.0624,2.0);(145.05307,3.3);(175.08891,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(43.86645,5.5);(61.53878,1.2);(68.99583,74.2);(79.10568,2.4);(80.98115,16.8);(87.04439,7.6);(94.37696,1.1);(103.0391,16.1);(112.98615,9.6);(118.06476,12.5);(120.48154,14.6);(131.04108,25.9);(131.73734,1.8);(145.05271,25.2);(146.05589,34.7);(175.08795,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00567,29.4);(42.99847,68.7);(47.327,4.3);(54.51141,30.1);(56.28295,13.7);(68.99669,100.0);(72.99147,23.9);(81.19591,11.3);(83.14942,11.0);(131.06015,22.4);(144.0624,49.4);(164.70743,9.1);(173.01123,3.1)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(39.78816,7.6);(41.00241,70.9);(42.99872,100.0);(46.93645,13.9);(51.50194,23.5);(77.50531,40.5);(84.88178,8.9);(110.93582,6.9);(131.03508,61.0);(137.98673,14.7);(144.04513,69.6)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(115.05548,1.1);(132.08246,1.8);(160.07694,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.02373,3.2);(51.02364,4.0);(54.0348,1.9);(55.01867,2.5);(63.02396,3.6);(65.03969,15.1);(66.04687,2.6);(67.04225,9.1);(77.03971,51.2);(78.0473,5.1);(79.05529,23.7);(80.05062,3.0);(89.03944,22.4);(90.0478,13.3);(91.05578,10.1);(92.05045,2.0);(93.05805,1.4);(94.04223,7.0);(103.05584,20.4);(104.05071,10.8);(105.07078,22.2);(106.04235,2.6);(107.05041,5.4);(114.04734,2.4);(115.0556,100.0);(116.05015,10.2);(117.05861,53.5);(120.0466,1.3);(128.04969,1.3);(130.06644,30.3);(131.07453,10.8);(132.08144,6.0);(133.05357,20.2);(140.05038,3.4);(141.05876,4.9);(142.06667,7.7);(143.07419,15.0);(144.04577,2.7);(145.05449,1.1);(158.06101,6.7);(159.06919,15.6);(160.07692,2.5)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(27.0234751,0.0832815477);(29.03912516,0.041957915);(30.03437413,0.063880377);(42.03437413,0.0885607293);(44.05002419,0.679872608);(46.06567426,0.1523672401);(57.03403978,0.0680317349);(106.0656743,0.0333211856);(107.0609232,0.0405549446);(109.0765733,0.0445623442);(123.0922234,0.0257368422);(128.0500242,0.0284663295);(130.0656743,0.0617317439);(132.0449388,1.105984466);(133.0653399,0.1311830936);(133.0765733,0.0345540184);(134.0605889,0.4363635841);(135.0922234,0.0414026449);(136.0762389,0.0769770539);(142.0656743,0.5614333692);(145.0765733,0.0651148656);(146.0605889,1.404549105);(147.0922234,0.1336578619);(148.0762389,1.429245699);(149.0714879,0.0287558834);(150.091889,0.291303943);(151.087138,0.0449645627);(159.0922234,1.084267859);(160.0762389,42.41179184);(161.0714879,0.214816692);(177.102788,49.09130792)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(27.0234751,0.3048251001);(30.03437413,1.385348986);(44.05002419,1.212253403);(46.06567426,0.3755842957);(52.01872406,0.1678703116);(95.04968984,0.1479558631);(104.0500242,0.1961903667);(106.0656743,0.1686568173);(108.0449388,0.1823649974);(116.0500242,0.1910545508);(118.0656743,0.7301172734);(128.0500242,0.4162463559);(130.0656743,0.8051890126);(131.0609232,0.2170340631);(132.0449388,2.810495318);(132.0813243,0.2299295756);(133.0653399,1.998521941);(133.0765733,0.4779914871);(134.0605889,2.639024087);(135.0922234,0.7004123026);(142.0656743,2.209135321);(144.0449388,0.4503841044);(145.0765733,0.1637554006);(146.0605889,4.191398502);(147.0922234,0.4860536291);(148.0762389,2.281456);(150.091889,4.180143842);(159.0922234,0.9133271256);(160.0762389,48.83093986);(161.0714879,0.8314058508);(177.102788,20.10493426)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,3.072124426);(29.03912516,0.8128994247);(42.03437413,2.218325424);(44.05002419,3.72168235);(46.06567426,0.7527751314);(52.01872406,1.772880961);(54.03437413,1.007445926);(66.03437413,1.049756434);(76.01872406,1.412413187);(92.05002419,1.991237903);(95.04968984,1.506044305);(104.0500242,3.808514335);(106.0656743,1.800283588);(116.0500242,2.315815856);(118.0656743,3.853359565);(119.0496898,2.804203195);(128.0500242,3.55196805);(130.0656743,6.391195745);(131.0609232,0.9145350522);(132.0449388,11.53009971);(133.0653399,5.837990552);(134.0605889,2.441029256);(142.0656743,8.579126282);(144.0449388,0.8332386804);(145.0765733,0.7285800507);(146.0605889,4.772453583);(148.0762389,1.650157694);(150.091889,0.9813264636);(159.0922234,1.197119012);(160.0762389,14.71152216);(161.0714879,1.979895698)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(16.01872406,1.484750642);(17.00273965,0.1462545869);(26.003074,0.029141663);(28.01872406,0.095266812);(30.03437413,0.1393765202);(44.05002419,0.0199454568);(105.0452732,0.014392372);(107.0609232,0.0672250593);(117.0452732,0.0473703655);(119.0609232,0.0467493747);(120.0449388,0.0751797943);(121.0765733,0.1422637974);(122.0605889,0.0226915082);(128.0500242,0.0254912687);(129.0452732,0.0202440169);(130.0292887,0.0596456997);(131.0609232,0.0604209419);(132.0449388,0.1961080205);(133.0765733,0.1520820106);(143.0609232,0.0565847646);(144.0449388,0.250021216);(145.0401878,0.0244192752);(145.0765733,0.0940944967);(146.0605889,1.233044708);(147.0558378,0.0416981686);(148.0762389,0.1595441969);(149.0714879,0.3272053261);(157.0765733,0.7512982809);(158.0605889,1.117101632);(159.0558378,0.2916438894);(175.087138,92.80874414)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(16.01872406,1.705872326);(17.00273965,0.1210372478);(28.01872406,1.125475281);(30.03437413,0.8582401);(44.05002419,0.1654756026);(81.04527316,0.1956395071);(106.0292887,0.1241491341);(107.0609232,0.1457247895);(114.0343741,0.0782311187);(117.0452732,0.0784625166);(120.0449388,0.2292762277);(121.0765733,0.0978065141);(122.0605889,0.3012999594);(128.0500242,0.1749823701);(129.0452732,0.4470100434);(130.0292887,0.4674923242);(131.0609232,0.6890306521);(132.0449388,1.436616378);(133.0765733,1.171746194);(143.0609232,0.2818081826);(144.0449388,0.9307924403);(145.0401878,0.0932380286);(145.0765733,0.244323403);(146.0605889,4.262584751);(147.0558378,0.2136847592);(148.0762389,1.166713186);(149.0714879,0.4505431762);(157.0765733,1.609870935);(158.0605889,3.633607335);(159.0558378,1.156537467);(175.087138,76.34272805)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(16.01872406,2.667632981);(28.01872406,4.732221265);(30.03437413,1.430045633);(41.00273965,1.102888742);(42.03437413,1.222282002);(44.05002419,1.355705725);(88.01872406,1.245812435);(90.03437413,2.632810748);(102.0343741,1.357706983);(104.0500242,1.849995354);(106.0292887,2.568769312);(107.0609232,2.441193287);(114.0343741,3.377559803);(116.0500242,4.087397941);(117.0452732,1.175735485);(122.0605889,1.148458092);(128.0500242,1.636665133);(129.0452732,1.384865503);(130.0292887,6.851925597);(131.0609232,2.481373623);(132.0449388,12.32407311);(133.0765733,3.606538475);(134.0605889,2.887314359);(140.0500242,2.217269452);(144.0449388,4.022863156);(146.0605889,4.952661128);(148.0762389,1.875095279);(157.0765733,1.354357913);(158.0605889,11.08435848);(159.0558378,3.41084424);(175.087138,5.513578763)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(158.06114,21.64);(158.06114,21.64);(158.06114,21.64);(158.06114,21.64);(158.06114,21.64);(158.06114,21.64);(158.06114,21.64);(158.06114,21.64);(175.08769,100.0);(175.08769,100.0);(175.08769,100.0);(175.08769,100.0);(175.08769,100.0);(175.08769,100.0);(175.08769,100.0);(175.08769,100.0);(175.08769,100.0);(175.08769,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(130.02984,13.73);(130.02984,13.73);(130.02984,13.73);(130.02984,13.73);(130.02984,13.73);(132.04549,100.0);(132.04549,100.0);(132.04549,100.0);(132.04549,100.0);(132.04549,100.0);(132.04549,100.0);(132.04549,100.0);(132.04549,100.0);(132.04549,100.0);(173.07204,51.0);(173.07204,51.0);(173.07204,51.0);(173.07204,51.0);(173.07204,51.0);(175.08769,95.53);(175.08769,95.53);(175.08769,95.53);(175.08769,95.53);(175.08769,95.53);(175.08769,95.53);(175.08769,95.53);(175.08769,95.53);(175.08769,95.53);(175.08769,95.53)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,56.09);(66.03492,25.79);(68.05057,14.88);(90.03492,30.61);(90.03492,30.61);(93.03459,24.52);(93.03459,24.52);(102.03492,30.9);(102.03492,30.9);(104.05057,24.29);(104.05057,24.29);(104.05057,24.29);(105.04582,12.46);(106.02984,16.03);(106.02984,16.03);(106.02984,16.03);(107.06147,13.37);(107.06147,13.37);(108.04549,23.93);(108.04549,23.93);(116.05057,28.39);(116.05057,28.39);(116.05057,28.39);(117.04582,23.52);(117.04582,23.52);(117.04582,23.52);(120.04549,16.12);(130.02984,69.3);(130.02984,69.3);(130.02984,69.3);(130.02984,69.3);(130.02984,69.3);(130.06622,19.0);(130.06622,19.0);(132.04549,100.0);(132.04549,100.0);(132.04549,100.0);(132.04549,100.0);(132.04549,100.0);(132.04549,100.0);(132.04549,100.0);(132.04549,100.0);(132.04549,100.0);(133.07712,15.79);(133.07712,15.79);(133.07712,15.79);(133.07712,15.79);(133.07712,15.79);(143.06147,13.07);(145.07712,20.69);(158.06114,20.08);(158.06114,20.08);(158.06114,20.08);(158.06114,20.08);(158.06114,20.08);(158.06114,20.08);(158.06114,20.08);(158.06114,20.08);(173.07204,27.55);(173.07204,27.55);(173.07204,27.55);(173.07204,27.55);(173.07204,27.55)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(160.07569,74.84);(160.07569,74.84);(160.07569,74.84);(160.07569,74.84);(160.07569,74.84);(160.07569,74.84);(160.07569,74.84);(160.07569,74.84);(160.07569,74.84);(160.07569,74.84);(160.07569,74.84);(177.10224,100.0);(177.10224,100.0);(177.10224,100.0);(177.10224,100.0);(177.10224,100.0);(177.10224,100.0);(177.10224,100.0);(177.10224,100.0);(177.10224,100.0);(177.10224,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(132.08078,11.18);(134.06004,9.54);(134.06004,9.54);(134.06004,9.54);(134.06004,9.54);(134.06004,9.54);(134.06004,9.54);(134.06004,9.54);(134.06004,9.54);(134.06004,9.54);(142.06513,9.19);(143.04914,5.56);(160.07569,100.0);(160.07569,100.0);(160.07569,100.0);(160.07569,100.0);(160.07569,100.0);(160.07569,100.0);(160.07569,100.0);(160.07569,100.0);(160.07569,100.0);(160.07569,100.0);(160.07569,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(44.04948,12.18);(53.03858,19.66);(79.05423,16.5);(81.06988,14.94);(90.03383,13.62);(90.03383,13.62);(92.04948,39.83);(92.04948,39.83);(92.04948,39.83);(92.04948,39.83);(95.04914,30.55);(95.04914,30.55);(95.04914,30.55);(95.04914,30.55);(99.08044,17.28);(99.08044,17.28);(99.08044,17.28);(99.08044,17.28);(102.03383,12.02);(102.03383,12.02);(104.04948,89.11);(104.04948,89.11);(106.06513,26.22);(106.06513,26.22);(106.06513,26.22);(107.04914,12.25);(108.04439,18.04);(108.04439,18.04);(108.04439,18.04);(116.04948,18.56);(116.04948,18.56);(118.06513,21.32);(118.06513,21.32);(118.06513,21.32);(128.04948,19.71);(128.04948,19.71);(128.04948,19.71);(130.06513,14.35);(130.06513,14.35);(131.04914,16.13);(132.04439,54.3);(132.04439,54.3);(132.04439,54.3);(132.04439,54.3);(132.04439,54.3);(132.04439,54.3);(132.04439,54.3);(132.08078,32.01);(133.06479,45.48);(134.06004,15.09);(134.06004,15.09);(134.06004,15.09);(134.06004,15.09);(134.06004,15.09);(134.06004,15.09);(134.06004,15.09);(134.06004,15.09);(134.06004,15.09);(142.06513,100.0);(143.04914,61.23);(144.04439,24.34);(144.04439,24.34);(144.04439,24.34);(147.09167,14.74);(158.06004,16.99);(158.06004,16.99);(158.06004,16.99);(160.07569,24.49);(160.07569,24.49);(160.07569,24.49);(160.07569,24.49);(160.07569,24.49);(160.07569,24.49);(160.07569,24.49);(160.07569,24.49);(160.07569,24.49);(160.07569,24.49);(160.07569,24.49)

Food Sources

Name	Group
Banana	Fruit, Tropical fruits	Publications	Show
Cherry tomato	Vegetables, Fruit vegetables	Publications	Show
Chinese cabbage	Vegetables, Cabbages	Publications	Show
Eggplant	Vegetables, Fruit vegetables	Publications	Show
Grape	Fruit, Berries	Publications	Show
Hot chili (Capsicum annuum, C. frutescens)	Vegetables, Fruit vegetables	Publications	Show
Kiwi	Fruit, Tropical fruits	Publications	Show
Peach	Fruit, Drupes	Publications	Show
Pineapple	Fruit, Tropical fruits	Publications	Show
Spinach	Vegetables, Leaf vegetables	Publications	Show
Tomato	Vegetables, Fruit vegetables	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Serotonin		5-Hydroxyindole acetic acid	human	blood, urine	host metabolism	Not Available	Not Available	Not Available	C₁₀H₉NO₃	191.058243154		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Serotonin