PhytoHub: Showing entry for Melatonin

Melatonin

Identification

PhytoHub ID

PHUB001644

Name

Melatonin

Systematic Name

Not Available

Synonyms

N-acetyl-5-methoxy tryptamine

CAS Number

73-31-4

Average Mass

232.283

Monoisotopic Mass

232.121177763

Chemical Formula

C₁₃H₁₆N₂O₂

IUPAC Name

N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

InChI Key

DRLFMBDRBRZALE-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)

SMILES

COC1=CC2=C(NC=C2CCNC(C)=O)C=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.43e-01 g/l
LogS (ALOGPS): -3.21
LogP (ALOGPS): 1.42
Hydrogen Acceptors: 2
Hydrogen Donors: 2
Rotatable Bond Count: 4
Polar Surface Area: 54.12
Refractivity: 66.27990000000001
Polarizability: 25.643523757216418
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -1.5686177648392254
pKa (strongest acidic): 15.795496949109145
Number of Rings: 2
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

ChEBI: 16796
HMDB: HMDB0001389
PeakForestCompound: 000902

Taxonomy as Food Phytochemical

Family: Miscellaneous phytochemicals
Class: Not Available
Sub-class: Not Available

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Indoles and derivatives
Super-class: Organoheterocyclic compounds
Sub-class: Indoles
Direct Parent Name: 3-alkylindoles
Alternative Parent Names: ["Alkyl aryl ethers", "Anisoles", "Azacyclic compounds", "Carboximidic acids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organonitrogen compounds", "Organopnictogen compounds", "Propargyl-type 1,3-dipolar organic compounds", "Substituted pyrroles"]
External Descriptor Annotations: ["Indole alkaloids", "Melatonin", "a small molecule", "acetamides", "tryptamines"]
Substituent Names: ["3-alkylindole", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Azacycle", "Benzenoid", "Carboximidic acid", "Carboximidic acid derivative", "Ether", "Heteroaromatic compound", "Hydrocarbon derivative", "Organic 1,3-dipolar compound", "Organic nitrogen compound", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Propargyl-type 1,3-dipolar organic compound", "Pyrrole", "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	(85.0,0.004004004);(86.0,0.034034034);(87.0,0.007007007);(88.0,0.005005005);(89.0,0.031031031);(90.0,0.006006006);(91.0,0.005005005);(92.0,0.001001001);(93.0,0.001001001);(95.0,0.001001001);(99.0,0.002002002);(100.0,0.008008008);(101.0,0.01001001);(102.0,0.1711711712);(103.0,0.039039039);(104.0,0.007007007);(105.0,0.004004004);(106.0,0.001001001);(107.0,0.001001001);(113.0,0.001001001);(114.0,0.005005005);(115.0,0.029029029);(116.0,0.03003003);(117.0,0.018018018);(118.0,0.001001001);(119.0,0.001001001);(127.0,0.001001001);(128.0,0.011011011);(129.0,0.048048048);(130.0,0.034034034);(131.0,0.017017017);(132.0,0.004004004);(133.0,0.003003003);(134.0,0.001001001);(141.0,0.001001001);(142.0,0.01001001);(143.0,0.011011011);(144.0,0.1141141141);(145.0,0.032032032);(146.0,0.01001001);(147.0,0.021021021);(148.0,0.004004004);(149.0,0.003003003);(156.0,0.008008008);(157.0,0.004004004);(158.0,0.023023023);(159.0,0.022022022);(160.0,0.024024024);(161.0,0.004004004);(162.0,0.002002002);(169.0,0.001001001);(170.0,0.006006006);(171.0,0.003003003);(172.0,0.016016016);(173.0,0.019019019);(174.0,0.014014014);(175.0,0.009009009);(176.0,0.001001001);(184.0,0.005005005);(185.0,0.004004004);(186.0,0.012012012);(187.0,0.008008008);(188.0,0.006006006);(189.0,0.003003003);(197.0,0.001001001);(198.0,0.001001001);(199.0,0.002002002);(200.0,0.019019019);(201.0,0.007007007);(202.0,0.031031031);(203.0,0.009009009);(204.0,0.001001001);(213.0,0.004004004);(214.0,0.006006006);(215.0,0.008008008);(216.0,0.01001001);(217.0,0.008008008);(218.0,0.006006006);(219.0,0.002002002);(228.0,0.003003003);(229.0,0.006006006);(230.0,0.032032032);(231.0,0.016016016);(232.0,1.0);(233.0,0.2082082082);(234.0,0.0640640641);(235.0,0.007007007);(244.0,0.011011011);(245.0,0.2612612613);(246.0,0.1031031031);(247.0,0.026026026);(248.0,0.005005005);(285.0,0.001001001);(287.0,0.002002002);(304.0,0.003003003);(318.0,0.001001001);(324.0,0.001001001);(361.0,0.018018018);(362.0,0.005005005);(375.0,0.001001001);(376.0,0.035035035);(377.0,0.014014014);(378.0,0.004004004);(421.0,0.001001001)
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum	(86.0,0.006006006);(87.0,0.015015015);(88.0,0.016016016);(89.0,0.1391391391);(90.0,0.1411411411);(91.0,0.039039039);(92.0,0.007007007);(94.0,0.004004004);(96.0,0.001001001);(98.0,0.003003003);(100.0,0.003003003);(101.0,0.021021021);(102.0,0.0590590591);(103.0,0.0600600601);(104.0,0.024024024);(105.0,0.001001001);(106.0,0.001001001);(109.0,0.002002002);(113.0,0.005005005);(114.0,0.008008008);(115.0,0.044044044);(116.0,0.0750750751);(117.0,0.3373373373);(118.0,0.0580580581);(119.0,0.008008008);(121.0,0.001001001);(127.0,0.005005005);(128.0,0.034034034);(129.0,0.038038038);(130.0,0.1191191191);(131.0,0.037037037);(132.0,0.019019019);(133.0,0.002002002);(141.0,0.003003003);(142.0,0.014014014);(143.0,0.016016016);(144.0,0.0530530531);(145.0,0.3503503504);(146.0,0.0650650651);(147.0,0.014014014);(148.0,0.003003003);(152.0,0.001001001);(154.0,0.002002002);(155.0,0.006006006);(156.0,0.009009009);(157.0,0.008008008);(158.0,0.1961961962);(159.0,0.0640640641);(160.0,1.0);(161.0,0.1201201201);(162.0,0.013013013);(164.0,0.002002002);(165.0,0.003003003);(169.0,0.003003003);(170.0,0.002002002);(171.0,0.005005005);(172.0,0.033033033);(173.0,0.9259259259);(174.0,0.1281281281);(175.0,0.013013013);(184.0,0.004004004);(186.0,0.003003003);(188.0,0.003003003);(189.0,0.015015015);(190.0,0.001001001);(194.0,0.001001001);(200.0,0.001001001);(206.0,0.002002002);(215.0,0.001001001);(230.0,0.001001001);(232.0,0.1211211211);(233.0,0.022022022);(234.0,0.001001001);(239.0,0.001001001);(253.0,0.001001001);(256.0,0.001001001);(260.0,0.001001001);(276.0,0.002002002);(291.0,0.002002002);(320.0,0.001001001);(329.0,0.002002002);(355.0,0.001001001);(370.0,0.002002002);(372.0,0.002002002);(390.0,0.001001001);(409.0,0.001001001);(410.0,0.001001001);(411.0,0.002002002);(416.0,0.001001001);(430.0,0.001001001);(444.0,0.002002002);(462.0,0.001001001);(470.0,0.001001001);(471.0,0.001001001);(493.0,0.001001001)
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum	(85.0,0.008008008);(86.0,0.014014014);(87.0,0.01001001);(88.0,0.011011011);(89.0,0.0680680681);(90.0,0.021021021);(91.0,0.019019019);(92.0,0.005005005);(93.0,0.008008008);(94.0,0.004004004);(95.0,0.007007007);(96.0,0.002002002);(97.0,0.002002002);(98.0,0.001001001);(99.0,0.003003003);(100.0,0.012012012);(101.0,0.027027027);(102.0,0.035035035);(103.0,0.033033033);(104.0,0.009009009);(105.0,0.013013013);(106.0,0.006006006);(107.0,0.004004004);(108.0,0.004004004);(109.0,0.004004004);(110.0,0.001001001);(112.0,0.001001001);(113.0,0.004004004);(114.0,0.012012012);(115.0,0.0730730731);(116.0,0.0700700701);(117.0,0.049049049);(118.0,0.007007007);(119.0,0.013013013);(120.0,0.005005005);(121.0,0.008008008);(124.0,0.002002002);(126.0,0.002002002);(127.0,0.008008008);(128.0,0.03003003);(129.0,0.03003003);(130.0,0.047047047);(131.0,0.028028028);(132.0,0.017017017);(133.0,0.011011011);(134.0,0.008008008);(135.0,0.007007007);(136.0,0.003003003);(138.0,0.001001001);(139.0,0.001001001);(140.0,0.008008008);(141.0,0.01001001);(142.0,0.023023023);(143.0,0.028028028);(144.0,0.0720720721);(145.0,0.0560560561);(146.0,0.03003003);(147.0,0.016016016);(148.0,0.008008008);(149.0,0.009009009);(150.0,0.002002002);(151.0,0.001001001);(152.0,0.001001001);(153.0,0.002002002);(154.0,0.007007007);(155.0,0.007007007);(156.0,0.026026026);(157.0,0.016016016);(158.0,0.026026026);(159.0,0.043043043);(160.0,0.0590590591);(161.0,0.009009009);(162.0,0.011011011);(163.0,0.004004004);(164.0,0.003003003);(165.0,0.001001001);(166.0,0.001001001);(167.0,0.001001001);(168.0,0.004004004);(169.0,0.006006006);(170.0,0.018018018);(171.0,0.012012012);(172.0,0.049049049);(173.0,0.027027027);(174.0,0.025025025);(175.0,0.037037037);(176.0,0.014014014);(177.0,0.005005005);(178.0,0.002002002);(179.0,0.001001001);(182.0,0.002002002);(183.0,0.002002002);(184.0,0.01001001);(185.0,0.007007007);(186.0,0.039039039);(187.0,0.028028028);(188.0,0.019019019);(189.0,0.009009009);(190.0,0.005005005);(192.0,0.002002002);(193.0,0.001001001);(195.0,0.001001001);(196.0,0.001001001);(198.0,0.009009009);(199.0,0.007007007);(200.0,0.039039039);(201.0,0.024024024);(202.0,0.0740740741);(203.0,0.022022022);(204.0,0.013013013);(205.0,0.003003003);(206.0,0.002002002);(210.0,0.002002002);(212.0,0.004004004);(213.0,0.008008008);(214.0,0.017017017);(215.0,0.032032032);(216.0,0.022022022);(217.0,0.018018018);(218.0,0.01001001);(219.0,0.005005005);(225.0,0.005005005);(226.0,0.001001001);(228.0,0.005005005);(229.0,0.018018018);(230.0,0.1301301301);(231.0,0.0580580581);(232.0,1.0);(233.0,0.2092092092);(234.0,0.0610610611);(235.0,0.01001001);(236.0,0.001001001);(237.0,0.001001001);(238.0,0.003003003);(239.0,0.002002002);(241.0,0.001001001);(243.0,0.004004004);(244.0,0.019019019);(245.0,0.7707707708);(246.0,0.1841841842);(247.0,0.0660660661);(248.0,0.01001001);(249.0,0.002002002);(250.0,0.002002002);(256.0,0.001001001);(257.0,0.003003003);(259.0,0.002002002);(260.0,0.016016016);(261.0,0.007007007);(268.0,0.003003003);(269.0,0.001001001);(273.0,0.002002002);(274.0,0.001001001);(275.0,0.001001001);(278.0,0.001001001);(281.0,0.002002002);(286.0,0.001001001);(287.0,0.003003003);(289.0,0.004004004);(298.0,0.001001001);(303.0,0.003003003);(304.0,0.1381381381);(305.0,0.041041041);(306.0,0.008008008);(308.0,0.002002002);(311.0,0.001001001);(312.0,0.001001001);(313.0,0.002002002);(317.0,0.001001001);(318.0,0.001001001);(326.0,0.003003003);(330.0,0.001001001);(331.0,0.001001001);(332.0,0.001001001);(333.0,0.001001001);(350.0,0.001001001);(351.0,0.001001001);(352.0,0.001001001);(361.0,0.002002002);(372.0,0.003003003);(379.0,0.001001001);(384.0,0.001001001);(385.0,0.001001001);(394.0,0.001001001);(400.0,0.002002002);(404.0,0.001001001);(422.0,0.001001001);(430.0,0.001001001);(435.0,0.001001001);(441.0,0.001001001);(446.0,0.001001001);(448.0,0.001001001);(452.0,0.001001001);(453.0,0.001001001);(469.0,0.001001001);(477.0,0.001001001);(479.0,0.001001001);(485.0,0.002002002);(488.0,0.001001001);(492.0,0.001001001);(493.0,0.002002002);(499.0,0.001001001)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.013);(71.0,0.009);(72.0,0.031);(76.0,0.022);(77.0,0.042);(78.0,0.006);(79.0,0.015);(81.0,0.011);(83.0,0.005);(84.0,0.01);(86.0,0.034);(87.0,0.008);(89.0,0.037);(90.0,0.007);(91.0,0.025);(92.0,0.003);(93.0,0.012);(95.0,0.005);(96.0,0.007);(97.0,0.002);(101.0,0.012);(102.0,0.223);(103.0,0.045);(104.0,0.015);(105.0,0.019);(106.0,0.003);(107.0,0.008);(109.0,0.002);(114.0,0.009);(115.0,0.038);(116.0,0.03);(117.0,0.02);(118.0,0.004);(119.0,0.01);(120.0,0.003);(121.0,0.007);(127.0,0.004);(128.0,0.017);(129.0,0.064);(130.0,0.038);(133.0,0.006);(141.0,0.005);(142.0,0.011);(143.0,0.015);(144.0,0.119);(145.0,0.035);(146.0,0.012);(155.0,0.003);(156.0,0.007);(157.0,0.007);(158.0,0.021);(159.0,0.025);(160.0,0.022);(161.0,0.004);(170.0,0.007);(171.0,0.004);(172.0,0.018);(173.0,0.016);(174.0,0.013);(175.0,0.012);(186.0,0.014);(187.0,0.008);(188.0,0.006);(200.0,0.016);(201.0,0.007);(202.0,0.029);(203.0,0.005);(213.0,0.003);(214.0,0.005);(215.0,0.005);(216.0,0.006);(217.0,0.004);(230.0,0.031);(231.0,0.011);(232.0,1.0);(233.0,0.199);(234.0,0.055);(235.0,0.005);(244.0,0.01);(245.0,0.267);(246.0,0.1);(247.0,0.022);(248.0,0.004);(260.0,0.002);(304.0,0.006);(361.0,0.015);(376.0,0.035);(377.0,0.011)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.013);(71.0,0.009);(72.0,0.031);(76.0,0.022);(77.0,0.042);(78.0,0.006);(79.0,0.015);(81.0,0.011);(83.0,0.005);(84.0,0.01);(86.0,0.034);(87.0,0.008);(89.0,0.037);(90.0,0.007);(91.0,0.025);(92.0,0.003);(93.0,0.012);(95.0,0.005);(96.0,0.007);(97.0,0.002);(101.0,0.012);(102.0,0.223);(103.0,0.045);(104.0,0.015);(105.0,0.019);(106.0,0.003);(107.0,0.008);(109.0,0.002);(114.0,0.009);(115.0,0.038);(116.0,0.03);(117.0,0.02);(118.0,0.004);(119.0,0.01);(120.0,0.003);(121.0,0.007);(127.0,0.004);(128.0,0.017);(129.0,0.064);(130.0,0.038);(133.0,0.006);(141.0,0.005);(142.0,0.011);(143.0,0.015);(144.0,0.119);(145.0,0.035);(146.0,0.012);(155.0,0.003);(156.0,0.007);(157.0,0.007);(158.0,0.021);(159.0,0.025);(160.0,0.022);(161.0,0.004);(170.0,0.007);(171.0,0.004);(172.0,0.018);(173.0,0.016);(174.0,0.013);(175.0,0.012);(186.0,0.014);(187.0,0.008);(188.0,0.006);(200.0,0.016);(201.0,0.007);(202.0,0.029);(203.0,0.005);(213.0,0.003);(214.0,0.005);(215.0,0.005);(216.0,0.006);(217.0,0.004);(230.0,0.031);(231.0,0.011);(232.0,1.0);(233.0,0.199);(234.0,0.055);(235.0,0.005);(244.0,0.01);(245.0,0.267);(246.0,0.1);(247.0,0.022);(248.0,0.004);(260.0,0.002);(304.0,0.006);(361.0,0.015);(376.0,0.035);(377.0,0.011)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,0.900901);(86.0,1.301301);(87.0,0.900901);(88.0,1.601602);(89.0,11.311311);(90.0,3.303303);(91.0,2.602603);(92.0,0.800801);(93.0,1.301301);(94.0,0.500501);(95.0,0.500501);(96.0,0.2002);(97.0,0.2002);(98.0,0.2002);(99.0,0.4004);(100.0,1.201201);(101.0,3.203203);(102.0,5.405405);(103.0,5.305305);(104.0,1.601602);(105.0,1.701702);(106.0,0.600601);(107.0,0.700701);(108.0,0.2002);(109.0,0.3003);(110.0,0.1001);(111.0,0.1001);(113.0,0.600601);(114.0,1.801802);(115.0,9.209209);(116.0,9.80981);(117.0,6.806807);(118.0,1.601602);(119.0,1.601602);(120.0,0.600601);(121.0,0.800801);(122.0,0.2002);(123.0,0.2002);(126.0,0.1001);(127.0,0.900901);(128.0,3.703704);(129.0,3.703704);(130.0,6.406406);(131.0,3.003003);(132.0,1.901902);(133.0,1.301301);(134.0,0.800801);(135.0,0.800801);(136.0,0.2002);(137.0,0.1001);(139.0,0.1001);(140.0,0.800801);(141.0,0.900901);(142.0,2.402402);(143.0,2.902903);(144.0,8.508509);(145.0,7.707708);(146.0,3.003003);(147.0,1.701702);(148.0,0.700701);(149.0,0.600601);(150.0,0.1001);(151.0,0.1001);(152.0,0.1001);(153.0,0.1001);(154.0,0.800801);(155.0,0.800801);(156.0,2.602603);(157.0,1.401401);(158.0,3.603604);(159.0,4.404404);(160.0,8.808809);(161.0,1.701702);(162.0,1.001001);(163.0,0.2002);(164.0,0.2002);(165.0,0.1001);(167.0,0.1001);(168.0,0.2002);(169.0,0.600601);(170.0,1.901902);(171.0,1.301301);(172.0,5.305305);(173.0,4.504505);(174.0,3.003003);(175.0,3.403403);(176.0,1.101101);(177.0,0.2002);(178.0,0.1001);(182.0,0.3003);(183.0,0.2002);(184.0,1.101101);(185.0,0.900901);(186.0,4.204204);(187.0,2.602603);(188.0,1.701702);(189.0,1.001001);(190.0,0.500501);(191.0,0.1001);(197.0,0.1001);(198.0,0.600601);(199.0,0.600601);(200.0,3.803804);(201.0,2.002002);(202.0,8.008008);(203.0,1.801802);(204.0,1.201201);(205.0,0.2002);(212.0,0.1001);(213.0,0.600601);(214.0,1.501502);(215.0,2.702703);(216.0,1.801802);(217.0,1.601602);(218.0,0.800801);(219.0,0.500501);(220.0,0.1001);(227.0,0.1001);(228.0,0.500501);(229.0,1.101101);(230.0,13.513514);(231.0,3.903904);(232.0,100.0);(233.0,20.12012);(234.0,5.405405);(235.0,0.700701);(236.0,0.1001);(237.0,0.1001);(238.0,0.1001);(239.0,0.1001);(240.0,0.1001);(241.0,0.1001);(242.0,0.1001);(243.0,0.1001);(244.0,1.701702);(245.0,79.479479);(246.0,18.018018);(247.0,5.005005);(248.0,0.800801);(249.0,0.1001);(258.0,0.1001);(259.0,0.2002);(260.0,1.301301);(261.0,0.500501);(262.0,0.2002);(273.0,0.2002);(274.0,0.1001);(286.0,0.1001);(288.0,0.1001);(289.0,0.3003);(290.0,0.1001);(303.0,0.3003);(304.0,14.514515);(305.0,3.603604);(306.0,0.900901);(307.0,0.1001)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,0.500501);(86.0,4.104104);(87.0,0.900901);(88.0,0.800801);(89.0,3.503504);(90.0,0.800801);(91.0,0.800801);(92.0,0.2002);(93.0,0.4004);(94.0,0.1001);(95.0,0.1001);(98.0,0.2002);(99.0,0.2002);(100.0,1.201201);(101.0,1.301301);(102.0,27.427427);(103.0,5.505506);(104.0,1.601602);(105.0,0.600601);(106.0,0.1001);(107.0,0.2002);(108.0,0.1001);(109.0,0.1001);(113.0,0.3003);(114.0,0.900901);(115.0,3.503504);(116.0,3.203203);(117.0,1.801802);(118.0,0.3003);(119.0,0.500501);(120.0,0.2002);(121.0,0.2002);(127.0,0.3003);(128.0,1.501502);(129.0,5.005005);(130.0,3.903904);(131.0,1.701702);(132.0,0.600601);(133.0,0.700701);(134.0,0.3003);(135.0,0.2002);(140.0,0.2002);(141.0,0.3003);(142.0,1.001001);(143.0,1.301301);(144.0,12.912913);(145.0,3.303303);(146.0,1.201201);(147.0,3.003003);(148.0,0.500501);(149.0,0.3003);(154.0,0.3003);(155.0,0.2002);(156.0,0.900901);(157.0,0.4004);(158.0,2.502503);(159.0,2.002002);(160.0,2.202202);(161.0,0.4004);(162.0,0.2002);(169.0,0.2002);(170.0,0.700701);(171.0,0.3003);(172.0,1.801802);(173.0,1.901902);(174.0,1.501502);(175.0,1.301301);(176.0,0.3003);(181.0,0.1001);(182.0,0.1001);(184.0,0.4004);(185.0,0.3003);(186.0,1.601602);(187.0,1.001001);(188.0,0.700701);(189.0,0.3003);(190.0,0.2002);(198.0,0.3003);(199.0,0.2002);(200.0,1.801802);(201.0,0.900901);(202.0,3.203203);(203.0,0.600601);(204.0,0.4004);(213.0,0.4004);(214.0,0.500501);(215.0,0.600601);(216.0,0.900901);(217.0,0.600601);(218.0,0.3003);(219.0,0.2002);(228.0,0.3003);(229.0,0.500501);(230.0,2.902903);(231.0,1.101101);(232.0,100.0);(233.0,20.22022);(234.0,5.405405);(235.0,0.600601);(244.0,1.101101);(245.0,23.923924);(246.0,9.80981);(247.0,2.402402);(248.0,0.4004);(260.0,0.1001);(261.0,0.1001);(287.0,0.2002);(288.0,0.1001);(303.0,0.1001);(304.0,0.1001);(320.0,0.1001);(361.0,1.601602);(362.0,0.500501);(363.0,0.1001);(375.0,0.2002);(376.0,3.603604);(377.0,1.401401);(378.0,0.4004)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,0.1001);(86.0,0.4004);(87.0,1.401401);(88.0,1.501502);(89.0,20.620621);(90.0,22.522523);(91.0,5.105105);(92.0,1.001001);(93.0,0.1001);(94.0,0.1001);(98.0,0.3003);(99.0,0.3003);(100.0,0.4004);(101.0,2.202202);(102.0,6.506507);(103.0,7.407407);(104.0,2.402402);(105.0,0.700701);(106.0,0.1001);(109.0,0.1001);(110.0,0.1001);(113.0,0.4004);(114.0,0.700701);(115.0,4.604605);(116.0,7.707708);(117.0,43.643644);(118.0,5.705706);(119.0,0.800801);(121.0,0.1001);(122.0,0.1001);(127.0,0.3003);(128.0,3.303303);(129.0,3.403403);(130.0,14.414414);(131.0,3.203203);(132.0,1.701702);(133.0,0.600601);(134.0,0.1001);(140.0,0.2002);(141.0,0.2002);(142.0,1.201201);(143.0,1.801802);(144.0,4.704705);(145.0,41.741742);(146.0,5.605606);(147.0,5.805806);(148.0,0.700701);(149.0,0.3003);(150.0,0.1001);(151.0,0.1001);(155.0,0.4004);(156.0,0.600601);(157.0,0.700701);(158.0,21.721722);(159.0,5.205205);(160.0,100.0);(161.0,11.511512);(162.0,1.301301);(163.0,0.2002);(164.0,0.1001);(166.0,0.1001);(170.0,0.1001);(171.0,0.1001);(172.0,2.502503);(173.0,90.19019);(174.0,12.112112);(175.0,1.201201);(176.0,0.3003);(179.0,0.1001);(181.0,0.1001);(185.0,0.1001);(186.0,0.1001);(187.0,0.2002);(188.0,0.3003);(189.0,1.101101);(190.0,0.2002);(199.0,0.1001);(201.0,0.1001);(205.0,0.1001);(207.0,0.800801);(208.0,0.2002);(210.0,0.1001);(212.0,0.1001);(213.0,0.3003);(214.0,0.4004);(215.0,0.1001);(217.0,0.2002);(221.0,1.901902);(222.0,0.4004);(223.0,0.2002);(224.0,0.1001);(225.0,0.2002);(226.0,0.1001);(231.0,0.1001);(232.0,12.312312);(233.0,1.601602);(234.0,0.1001);(236.0,0.1001);(237.0,0.1001);(238.0,0.1001);(239.0,0.1001);(240.0,0.1001);(241.0,0.2002);(255.0,0.1001);(256.0,0.1001);(264.0,0.1001);(265.0,0.1001);(266.0,0.1001);(267.0,0.2002);(270.0,0.1001);(279.0,0.1001);(280.0,0.1001);(281.0,1.301301);(282.0,0.3003);(283.0,0.2002);(295.0,0.4004);(296.0,0.1001);(313.0,0.1001);(315.0,0.1001);(323.0,0.1001);(325.0,0.2002);(327.0,0.1001);(328.0,0.1001);(329.0,0.1001);(341.0,0.2002);(342.0,0.1001);(344.0,0.1001);(353.0,0.1001);(354.0,0.1001);(355.0,1.101101);(356.0,0.4004);(357.0,0.3003);(358.0,0.1001);(359.0,0.2002);(370.0,0.1001);(375.0,0.1001);(378.0,0.1001);(383.0,0.1001);(390.0,0.1001);(392.0,0.1001);(395.0,0.1001);(398.0,0.1001);(401.0,0.2002);(403.0,0.1001);(404.0,0.1001);(410.0,0.1001);(412.0,0.1001);(415.0,0.1001);(419.0,0.1001);(421.0,0.1001);(424.0,0.1001);(426.0,0.1001);(427.0,0.2002);(429.0,0.500501);(430.0,0.1001);(431.0,0.2002);(432.0,0.2002);(434.0,0.1001);(436.0,0.1001);(440.0,0.1001);(448.0,0.1001);(450.0,0.1001);(455.0,0.1001);(456.0,0.1001);(457.0,0.1001);(460.0,0.1001);(461.0,0.2002);(462.0,0.1001);(465.0,0.1001);(470.0,0.1001);(471.0,0.1001);(475.0,0.1001);(476.0,0.1001);(484.0,0.1001);(485.0,0.1001);(498.0,0.1001)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(28.01817382,2.394002273);(43.01783932,11.01702895);(44.02566392,3.037440646);(45.03348852,4.985779897);(59.03656172,2.322470637);(72.04438632,3.811917093);(106.0651214,2.430217556);(130.0651214,2.430449048);(148.0631087,2.546419803);(158.0600355,1.912656111);(159.0678601,2.175254781);(160.0631087,2.863914584);(160.0756847,3.212284534);(161.0709333,1.874465509);(161.0835093,2.132274756);(162.0787579,2.154796325);(164.0944071,2.066631366);(172.0631087,2.559143962);(172.0756847,2.368109601);(173.0835093,2.573094611);(174.0787579,2.986952164);(174.0913339,3.034562035);(176.0944071,2.166765726);(186.0787579,2.71047744);(187.0865825,2.66875157);(188.0944071,5.45357977);(189.1022317,6.423192084);(202.1100563,2.266433596);(205.1097218,2.000794948);(216.0893212,2.829291029);(217.0971458,6.590847601)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(26.00252462,0.94518484);(28.01817382,1.103540067);(30.03382302,2.176970936);(41.00219012,0.9503749734);(43.01783932,10.77764879);(58.02873712,1.12601892);(59.03656172,1.359439997);(60.04438632,0.8498680982);(72.04438632,3.342524932);(146.0600355,1.39199622);(147.0678601,1.098294889);(158.0600355,1.136488094);(160.0631087,0.8007447822);(160.0756847,1.779688197);(161.0835093,0.7965088768);(162.0913339,0.7657804467);(172.0631087,0.8317047477);(172.0756847,1.5372211);(173.0835093,1.869559826);(174.0787579,1.141834303);(174.0913339,2.334315565);(176.0944071,0.8245679981);(187.0865825,0.8033903145);(188.0944071,1.257209435);(189.1022317,3.666696024);(190.1100563,0.9556396242);(202.1100563,0.8387747823);(205.1097218,1.293230131);(216.0893212,1.497195955);(217.0971458,4.503429999);(232.1206196,1.719746874)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(26.00252462,0.94518484);(28.01817382,1.103540067);(30.03382302,2.176970936);(41.00219012,0.9503749734);(43.01783932,10.77764879);(58.02873712,1.12601892);(59.03656172,1.359439997);(60.04438632,0.8498680982);(72.04438632,3.342524932);(146.0600355,1.39199622);(147.0678601,1.098294889);(158.0600355,1.136488094);(160.0631087,0.8007447822);(160.0756847,1.779688197);(161.0835093,0.7965088768);(162.0913339,0.7657804467);(172.0631087,0.8317047477);(172.0756847,1.5372211);(173.0835093,1.869559826);(174.0787579,1.141834303);(174.0913339,2.334315565);(176.0944071,0.8245679981);(187.0865825,0.8033903145);(188.0944071,1.257209435);(189.1022317,3.666696024);(190.1100563,0.9556396242);(202.1100563,0.8387747823);(205.1097218,1.293230131);(216.0893212,1.497195955);(217.0971458,4.503429999);(232.1206196,1.719746874)
LC-MS/MS	Quattro_QQQ	Positive	low	View Spectrum	(158.0,2.256);(173.0,100.0);(174.0,49.445);(215.0,10.011);(216.0,3.991);(232.0,21.721);(233.0,6.806)
LC-MS/MS	Quattro_QQQ	Positive	med	View Spectrum	(116.0,4.92);(129.0,7.313);(130.0,20.806);(131.0,8.178);(141.0,5.165);(142.0,28.749);(143.0,12.679);(146.0,4.103);(158.0,87.221);(159.0,21.877);(173.0,100.0);(174.0,49.136)
LC-MS/MS	Quattro_QQQ	Positive	high	View Spectrum	(90.0,7.152);(103.0,6.252);(104.0,9.32);(114.0,13.341);(115.0,6.306);(116.0,8.453);(129.0,100.0);(130.0,84.642);(131.0,25.238);(141.0,8.372);(142.0,38.619);(143.0,8.022);(157.0,6.164);(158.0,42.139);(159.0,8.917);(173.0,9.036);(174.0,5.571)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(58.1,0.007007007);(59.0,0.002002002);(95.1,0.001001001);(97.0,0.001001001);(127.5,0.001001001);(128.4,0.001001001);(144.0,0.029029029);(145.0,0.0770770771);(156.9,0.001001001);(159.2,0.001001001);(159.6,0.001001001);(169.3,0.001001001);(171.0,0.009009009);(174.5,0.001001001);(185.1,0.001001001);(186.9,0.001001001);(189.0,0.001001001);(213.1,0.001001001);(216.3,1.0);(231.3,0.5395395395)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(45.2,0.001001001);(58.3,0.0570570571);(58.9,0.006006006);(84.2,0.001001001);(94.9,0.001001001);(96.8,0.001001001);(97.1,0.001001001);(106.9,0.001001001);(117.9,0.003003003);(130.9,0.003003003);(132.1,0.001001001);(144.1,1.0);(145.0,0.4184184184);(146.9,0.001001001);(156.9,0.012012012);(158.3,0.002002002);(159.0,0.001001001);(170.9,0.006006006);(173.1,0.001001001);(174.0,0.002002002);(176.8,0.001001001);(216.3,0.4984984985);(231.1,0.01001001)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(42.2,0.004004004);(58.2,0.049049049);(59.0,0.004004004);(84.2,0.001001001);(94.9,0.001001001);(96.8,0.001001001);(116.0,0.001001001);(118.0,0.008008008);(130.0,0.001001001);(131.1,0.002002002);(131.9,0.001001001);(142.8,0.001001001);(144.1,1.0);(145.2,0.0620620621);(149.2,0.001001001);(157.0,0.003003003);(158.4,0.002002002);(170.9,0.001001001);(172.9,0.001001001);(174.3,0.001001001);(216.2,0.008008008)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(42.0,0.016016016);(58.3,0.0710710711);(59.0,0.004004004);(79.2,0.001001001);(89.4,0.001001001);(96.7,0.001001001);(104.0,0.001001001);(116.3,0.01001001);(117.2,0.008008008);(118.2,0.009009009);(131.1,0.003003003);(142.1,0.001001001);(143.1,0.002002002);(144.2,1.0);(144.9,0.011011011);(156.8,0.002002002);(158.4,0.001001001);(173.1,0.001001001)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(59.1,0.001001001);(114.2,0.001001001);(138.6,0.001001001);(143.8,0.001001001);(144.4,0.001001001);(145.2,0.001001001);(148.8,0.001001001);(169.0,0.001001001);(171.2,0.004004004);(185.1,0.001001001);(187.1,0.001001001);(199.4,0.001001001);(213.0,0.001001001);(216.2,0.018018018);(231.2,1.0)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(70.7,0.001001001);(86.2,0.002002002);(103.0,0.009009009);(103.5,0.001001001);(109.3,0.001001001);(124.9,0.001001001);(128.3,0.001001001);(133.0,0.003003003);(134.7,0.001001001);(141.5,0.001001001);(142.9,0.001001001);(144.0,0.001001001);(147.9,0.001001001);(157.4,0.002002002);(159.0,0.001001001);(174.1,0.1861861862);(183.1,0.003003003);(186.0,0.001001001);(191.2,0.01001001);(197.3,0.003003003);(197.9,0.003003003);(201.1,0.007007007);(204.2,0.001001001);(215.4,0.005005005);(216.3,0.0930930931);(217.2,0.001001001);(233.2,1.0)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(85.8,0.007007007);(86.4,0.002002002);(87.6,0.001001001);(96.9,0.001001001);(103.2,0.007007007);(109.6,0.002002002);(116.1,0.003003003);(118.1,0.001001001);(124.7,0.001001001);(127.2,0.002002002);(128.2,0.005005005);(128.9,0.001001001);(131.8,0.001001001);(143.3,0.005005005);(147.8,0.001001001);(156.6,0.001001001);(159.1,0.011011011);(159.9,0.001001001);(162.0,0.003003003);(174.2,1.0);(191.2,0.007007007);(198.0,0.005005005);(215.0,0.006006006);(216.3,0.0810810811);(233.0,0.024024024)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(43.1,0.008008008);(86.0,0.028028028);(91.1,0.007007007);(92.9,0.002002002);(98.3,0.004004004);(100.3,0.001001001);(101.4,0.002002002);(107.4,0.002002002);(115.3,0.005005005);(117.3,0.015015015);(131.0,0.034034034);(141.9,0.018018018);(143.3,0.0780780781);(144.2,0.018018018);(146.0,0.005005005);(147.2,0.006006006);(151.8,0.002002002);(157.9,0.004004004);(159.1,0.2042042042);(159.9,0.003003003);(162.1,0.011011011);(173.7,0.023023023);(174.2,1.0);(197.9,0.008008008);(216.2,0.011011011);(233.6,0.002002002)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(43.2,0.033033033);(57.3,0.017017017);(67.0,0.006006006);(70.6,0.011011011);(86.2,0.0570570571);(91.0,0.0530530531);(103.3,0.011011011);(107.1,0.011011011);(108.1,0.013013013);(115.1,0.0940940941);(117.1,0.0920920921);(120.9,0.009009009);(127.1,0.029029029);(128.1,0.015015015);(129.2,0.024024024);(130.2,0.1351351351);(131.0,0.5425425425);(131.9,0.02002002);(132.9,0.009009009);(141.1,0.006006006);(142.1,0.0920920921);(143.1,0.5125125125);(144.1,0.0900900901);(146.1,0.009009009);(147.0,0.0650650651);(158.0,0.0660660661);(159.2,1.0);(173.7,0.0520520521);(174.1,0.4704704705);(187.3,0.011011011)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(43.7,0.011011011);(86.1,0.046046046);(90.1,0.014014014);(91.4,0.0740740741);(103.3,0.035035035);(104.0,0.042042042);(105.1,0.0840840841);(107.0,0.014014014);(115.1,0.1611611612);(116.3,0.0700700701);(117.0,0.0880880881);(127.9,0.028028028);(130.2,1.0);(131.0,0.967967968);(131.8,0.028028028);(141.9,0.0910910911);(143.2,0.4034034034);(146.0,0.032032032);(146.8,0.032032032);(155.1,0.011011011);(158.0,0.0880880881);(159.1,0.3753753754);(173.2,0.021021021);(174.0,0.028028028)
LC-MS/MS	LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies)	Positive	Not Available	View Spectrum	(86.1,0.004004004);(131.0,0.001001001);(142.1,0.001001001);(142.9,0.001001001);(146.2,0.001001001);(147.1,0.001001001);(148.1,0.002002002);(159.1,0.002002002);(162.1,0.002002002);(171.1,0.001001001);(173.3,0.001001001);(174.1,1.0);(174.1,0.001001001);(175.0,0.004004004);(176.2,0.001001001);(176.9,0.001001001);(177.7,0.001001001);(179.1,0.001001001);(179.9,0.001001001);(181.2,0.001001001);(187.1,0.001001001);(188.1,0.011011011);(189.1,0.001001001);(191.1,0.021021021);(192.2,0.001001001);(193.1,0.001001001);(194.4,0.001001001);(195.9,0.001001001);(198.1,0.004004004);(200.6,0.001001001);(204.1,0.003003003);(205.1,0.001001001);(215.1,0.007007007);(216.1,0.2062062062);(217.0,0.001001001);(220.6,0.001001001);(228.2,0.001001001);(233.1,0.007007007);(278.2,0.001001001)
LC-MS/MS	LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies)	Positive	Not Available	View Spectrum	(74.2,0.001001001);(79.0,0.002002002);(88.1,0.001001001);(91.1,0.005005005);(103.0,0.001001001);(107.1,0.003003003);(115.1,0.016016016);(117.1,0.027027027);(118.1,0.041041041);(119.0,0.009009009);(129.0,0.023023023);(130.2,0.007007007);(131.0,0.034034034);(132.1,0.014014014);(133.0,0.004004004);(134.1,0.003003003);(142.1,0.0560560561);(143.0,0.1741741742);(144.1,0.0720720721);(145.0,0.014014014);(146.1,0.0640640641);(147.1,0.037037037);(148.1,0.002002002);(154.1,0.001001001);(156.1,0.002002002);(158.0,0.006006006);(159.0,1.0);(160.0,0.0600600601);(162.1,0.009009009);(175.1,0.3253253253);(175.9,0.004004004);(187.1,0.018018018);(188.1,0.001001001);(197.1,0.003003003);(202.3,0.001001001);(207.1,0.002002002);(225.1,0.001001001);(226.2,0.001001001);(228.9,0.005005005)
LC-MS/MS	DI-ESI-qTof	Positive	Not Available	View Spectrum	(115.047409,1507.0);(117.0606,844.0);(130.057968,9718.0);(131.066666,16266.0);(132.065552,1562.0);(142.057434,2950.0);(143.066391,18086.0);(144.072525,4957.0);(145.071564,769.0);(147.071548,2129.0);(159.062607,54214.0);(160.066345,4906.0);(174.086136,75054.0);(175.087814,6105.0)
LC-MS/MS	DI-ESI-qTof	Positive	Not Available	View Spectrum	(130.058624,1499.0);(131.066788,2654.0);(142.057693,455.0);(143.06636,2899.0);(144.072815,1125.0);(146.053619,932.0);(147.070435,490.0);(158.054382,921.0);(159.062714,10546.0);(160.06749,1726.0);(173.080505,1281.0);(174.086533,31059.0);(175.087479,3366.0);(176.091797,319.0);(216.096909,403.0);(255.105103,162.0)
LC-MS/MS	LC-ESI-qTof	Positive	Not Available	View Spectrum	(45.033588,156.0);(45.065651,164.0);(45.263615,164.0);(45.541225,148.0);(45.554661,148.0);(45.574814,160.0);(45.633953,120.0);(45.845684,164.0);(45.901909,88.0);(45.9977,144.0);(46.067921,112.0);(46.136845,56.0);(46.184174,116.0);(46.251827,44.0);(46.307343,36.0);(46.387917,144.0);(46.453735,144.0);(46.705036,68.0);(46.942017,136.0);(46.985664,144.0);(47.239765,172.0);(47.408176,56.0);(47.494553,92.0);(47.528851,136.0);(47.707401,156.0);(47.72665,156.0);(48.03653,96.0);(48.094482,44.0);(48.361252,168.0);(48.766262,160.0);(48.785721,164.0);(48.841347,160.0);(48.888649,112.0);(49.001438,60.0);(49.086464,48.0);(49.099014,88.0);(49.207859,176.0);(49.239975,108.0);(49.477692,164.0);(49.488892,160.0);(49.664066,164.0);(50.094204,136.0);(50.471035,136.0);(50.555912,84.0);(50.585632,172.0);(50.638023,72.0);(50.693275,160.0);(50.903225,124.0);(51.132107,116.0);(51.254578,148.0);(51.896366,44.0);(51.969517,136.0);(52.33527,172.0);(52.45562,132.0);(52.631634,136.0);(52.854233,156.0);(53.000481,68.0);(53.064255,152.0);(53.235477,56.0);(53.340088,128.0);(53.473904,136.0);(54.063519,112.0);(54.142574,152.0);(54.557827,164.0);(54.628414,100.0);(54.911182,132.0);(54.990898,176.0);(55.32793,108.0);(55.519073,176.0);(55.777416,88.0);(56.292919,76.0);(56.449825,48.0);(56.689342,168.0);(56.753799,136.0);(56.771793,176.0);(56.801788,124.0);(56.818291,96.0);(57.705383,128.0);(57.949062,140.0);(58.000587,156.0);(58.201088,124.0);(58.340622,128.0);(58.581066,132.0);(58.60849,40.0);(58.704521,164.0);(58.980865,128.0);(59.19046,164.0);(59.256325,164.0);(59.276245,48.0);(59.615379,164.0);(59.659954,152.0);(59.839958,164.0);(59.912342,176.0);(60.236298,172.0);(60.346024,156.0);(60.589012,136.0);(60.609154,156.0);(60.663399,172.0);(60.757996,164.0);(60.849564,40.0);(60.975388,128.0);(61.085785,124.0);(61.183826,128.0);(61.352077,116.0);(61.754951,140.0);(61.797188,128.0);(62.286312,144.0);(62.401031,172.0);(62.637093,96.0);(62.730064,136.0);(62.786827,148.0);(62.862549,136.0);(63.461948,128.0);(63.76366,136.0);(64.209442,124.0);(64.236557,172.0);(64.249321,172.0);(64.626373,164.0);(64.693596,176.0);(64.922722,104.0);(64.934891,148.0);(65.504555,132.0);(65.638321,172.0);(65.749634,160.0);(66.169907,156.0);(66.695511,80.0);(67.22319,104.0);(67.260727,60.0);(67.554863,140.0);(67.671059,92.0);(67.820137,136.0);(67.893913,136.0);(68.403259,84.0);(68.511978,176.0);(68.980614,124.0);(69.525536,148.0);(69.671654,160.0);(69.866348,168.0);(69.91275,168.0);(70.205948,88.0);(70.286018,124.0);(70.324402,128.0);(70.812614,140.0);(71.260506,144.0);(71.275627,176.0);(71.507698,84.0);(71.949341,140.0);(72.153763,132.0);(72.33139,52.0);(72.553307,172.0);(72.65506,176.0);(72.962448,136.0);(73.08831,160.0);(73.135963,172.0);(73.437546,144.0);(73.570641,100.0);(73.664566,144.0);(73.751709,120.0);(73.897064,80.0);(74.131653,68.0);(74.1745,108.0);(74.315125,160.0);(74.373474,128.0);(74.488518,160.0);(74.767059,44.0);(74.818695,84.0);(74.839355,76.0);(75.505447,108.0);(75.560806,64.0);(75.751236,84.0);(75.765091,148.0);(75.851738,152.0);(75.874275,160.0);(76.157127,140.0);(76.204025,132.0);(76.304832,56.0);(76.524055,72.0);(76.764511,32.0);(76.781952,44.0);(76.95121,68.0);(76.97216,40.0);(77.036789,72.0);(77.267548,32.0);(77.461868,148.0);(77.488144,152.0);(77.516182,128.0);(77.745903,148.0);(77.961914,108.0);(77.984756,140.0);(78.005852,28.0);(78.104324,68.0);(78.280319,160.0);(78.356056,144.0);(78.400108,76.0);(78.546448,172.0);(78.581726,48.0);(78.984512,92.0);(79.035812,148.0);(79.56398,160.0);(79.80825,152.0);(80.077881,176.0);(80.129539,172.0);(80.334557,152.0);(80.470184,156.0);(81.133934,44.0);(81.354591,164.0);(81.412048,116.0);(81.602516,140.0);(82.531075,124.0);(82.628738,148.0);(82.670357,172.0);(82.782593,144.0);(82.952904,168.0);(83.097984,96.0);(83.328568,132.0);(84.064186,144.0);(84.570419,152.0);(84.777374,112.0);(84.843361,72.0);(84.89653,120.0);(85.138771,112.0);(85.526711,72.0);(85.550636,136.0);(85.766159,144.0);(85.845436,60.0);(86.005943,164.0);(86.138893,136.0);(86.37365,44.0);(86.455055,80.0);(86.480965,36.0);(86.567978,160.0);(86.582794,84.0);(86.98143,160.0);(87.007416,136.0);(87.094696,156.0);(87.107697,156.0);(87.12999,148.0);(87.319588,156.0);(87.39772,148.0);(87.690086,140.0);(87.841118,148.0);(87.878433,124.0);(87.964279,136.0);(88.24263,144.0);(88.425949,176.0);(88.718163,108.0);(88.862564,148.0);(88.881332,136.0);(88.930122,136.0);(89.003334,144.0);(89.040894,164.0);(89.38868,176.0);(89.823891,176.0);(89.942764,40.0);(90.911789,76.0);(90.945953,80.0);(91.056778,400.0);(91.339279,144.0);(91.396347,168.0);(91.537209,116.0);(91.906998,132.0);(92.0177,172.0);(92.035072,160.0);(92.311951,148.0);(92.616249,120.0);(92.790634,156.0);(92.859665,144.0);(93.243645,148.0);(93.351303,132.0);(93.690056,72.0);(93.932953,148.0);(94.110504,156.0);(94.215439,132.0);(94.6035,116.0);(95.101662,60.0);(95.350266,168.0);(95.482468,140.0);(95.739357,156.0);(95.827011,168.0);(95.951744,140.0);(96.588364,144.0);(96.605972,116.0);(96.850655,80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0);(1196.30481,112.0);(1201.411255,152.0);(1202.011475,40.0);(1202.936279,92.0);(1204.759399,112.0);(1209.253906,160.0);(1209.579102,140.0);(1211.670532,172.0);(1217.094238,132.0);(1219.324097,180.0);(1220.352905,176.0);(1220.526733,160.0);(1224.500244,104.0);(1227.566528,152.0);(1227.873413,116.0);(1228.145386,172.0);(1228.933716,148.0);(1230.895142,176.0);(1232.704224,56.0);(1235.521973,160.0);(1240.809448,148.0);(1242.632935,164.0);(1251.193115,68.0);(1251.298706,136.0);(1257.191284,164.0);(1261.103882,96.0);(1262.956421,136.0);(1263.883057,152.0);(1264.484619,172.0);(1265.574707,164.0);(1265.737671,168.0);(1269.833618,164.0);(1270.472046,148.0);(1271.571899,144.0);(1274.263062,96.0);(1276.644287,156.0);(1282.097412,128.0);(1282.218506,148.0);(1284.12207,132.0);(1284.207642,180.0);(1287.754883,140.0);(1295.157715,124.0);(1295.716431,136.0);(1295.80957,132.0);(1296.074585,164.0);(1299.071411,156.0);(1299.78894,128.0);(1301.36084,80.0);(1301.640869,60.0);(1303.616211,116.0);(1303.817383,152.0);(1306.21167,168.0);(1310.300659,164.0);(1311.713013,172.0);(1313.147949,160.0);(1316.294312,148.0);(1317.919556,40.0);(1318.967407,136.0);(1320.695557,160.0);(1324.111694,88.0);(1324.756348,176.0);(1325.959106,40.0);(1326.270752,172.0);(1331.857788,132.0);(1336.699585,136.0);(1337.740356,52.0);(1337.805908,132.0);(1342.950317,140.0);(1344.511597,112.0);(1345.70874,160.0);(1350.985229,148.0);(1352.653687,172.0);(1354.271851,60.0);(1356.308838,136.0);(1357.049194,156.0);(1357.386475,176.0);(1357.863159,152.0);(1359.58728,180.0);(1359.829468,160.0);(1361.143433,56.0);(1362.972412,92.0);(1363.112061,60.0);(1363.751465,136.0);(1364.163086,104.0);(1364.339478,172.0);(1366.33252,92.0);(1368.234497,176.0);(1368.636108,112.0);(1368.871826,128.0);(1372.504517,384.0);(1372.836304,132.0);(1374.820679,60.0);(1375.84668,164.0);(1376.267578,164.0);(1376.629395,160.0);(1377.183228,180.0);(1380.309326,128.0);(1380.383301,168.0);(1381.455688,172.0);(1382.528564,140.0);(1383.276001,168.0);(1383.542603,88.0);(1384.668091,180.0);(1385.734741,160.0);(1386.505371,140.0);(1386.609131,152.0);(1391.413086,136.0);(1392.180542,88.0);(1392.247437,80.0);(1393.473022,116.0);(1396.557983,172.0);(1396.848022,132.0);(1397.249756,160.0);(1400.852905,140.0);(1401.575562,168.0);(1403.550781,120.0);(1406.915649,172.0);(1407.050049,96.0);(1407.587646,112.0);(1407.796631,48.0);(1410.030396,176.0);(1410.62085,48.0);(1411.323608,164.0);(1411.473145,132.0);(1411.974243,84.0);(1413.552612,148.0);(1413.7771,180.0);(1416.772095,108.0);(1417.866089,120.0);(1419.620361,68.0);(1420.137817,148.0);(1420.662842,156.0);(1422.313721,172.0);(1423.177002,116.0);(1425.129883,116.0);(1428.039062,148.0);(1436.565796,136.0);(1437.041016,160.0);(1437.69751,128.0);(1438.278687,176.0);(1439.516846,76.0);(1442.554077,124.0);(1442.818604,160.0);(1446.275635,152.0);(1450.327881,148.0);(1451.973145,124.0);(1453.634399,132.0);(1454.385742,160.0);(1455.258789,152.0);(1455.387817,168.0);(1458.297363,160.0);(1461.027222,144.0);(1461.689087,132.0);(1462.229492,128.0);(1465.412476,96.0);(1467.21106,128.0);(1467.99646,84.0);(1468.065063,164.0);(1468.248047,132.0);(1471.261963,160.0);(1471.872803,148.0);(1475.226807,108.0);(1476.190186,164.0);(1476.251343,88.0);(1479.457153,64.0);(1479.556641,176.0);(1480.284058,132.0);(1482.551514,100.0);(1486.892212,44.0);(1489.37207,156.0);(1489.579468,48.0);(1491.485107,136.0);(1491.954102,124.0);(1492.300049,164.0);(1493.530396,172.0);(1495.099976,172.0);(1495.677246,52.0);(1497.255493,112.0);(1502.165283,160.0)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(58.1,0.744308);(59.0,0.213441);(95.1,0.030101);(97.0,0.041046);(127.5,0.008209);(128.4,0.005473);(144.0,2.875985);(145.0,7.681151);(156.9,0.095775);(159.2,0.027364);(159.6,0.030101);(169.3,0.027364);(171.0,0.922176);(174.5,0.024628);(185.1,0.013682);(186.9,0.049256);(189.0,0.049256);(213.1,0.046519);(216.3,100.0);(231.3,53.904882)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(45.2,0.023043);(58.3,5.685811);(58.9,0.610634);(84.2,0.057607);(94.9,0.103693);(96.8,0.057607);(97.1,0.017282);(106.9,0.011521);(117.9,0.264992);(130.9,0.293796);(132.1,0.074889);(144.1,100.0);(145.0,41.793882);(146.9,0.017282);(156.9,1.192465);(158.3,0.218907);(159.0,0.040325);(170.9,0.645198);(173.1,0.040325);(174.0,0.224667);(176.8,0.063368);(216.3,49.876145);(231.1,1.008123)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(42.2,0.382552);(58.2,4.885858);(59.0,0.449083);(84.2,0.128903);(94.9,0.016633);(96.8,0.024949);(116.0,0.066531);(118.0,0.819161);(130.0,0.016633);(131.1,0.199592);(131.9,0.016633);(142.8,0.103954);(144.1,100.0);(145.2,6.162418);(149.2,0.020791);(157.0,0.253649);(158.4,0.174643);(170.9,0.033265);(172.9,0.037424);(174.3,0.079005);(216.2,0.785895)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(42.0,1.5625);(58.3,7.090643);(59.0,0.383772);(79.2,0.03655);(89.4,0.018275);(96.7,0.063962);(104.0,0.027412);(116.3,1.050804);(117.2,0.804094);(118.2,0.950292);(131.1,0.28326);(142.1,0.063962);(143.1,0.155336);(144.2,100.0);(144.9,1.105629);(156.8,0.191886);(158.4,0.091374);(173.1,0.063962)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(59.1,0.036508);(114.2,0.008244);(138.6,0.020021);(143.8,0.016488);(144.4,0.009422);(145.2,0.021198);(148.8,0.012955);(169.0,0.007066);(171.2,0.439278);(185.1,0.008244);(187.1,0.014132);(199.4,0.009422);(213.0,0.047108);(216.2,1.851328);(231.2,100.0)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(144.0462,7.412702);(145.0516,9.1893);(216.0894,91.750051);(216.1326,3.655299);(216.175,1.255871);(216.1977,0.530937);(216.2257,0.949561);(216.2637,0.561568);(216.3209,0.633041);(216.632,0.60241);(230.9915,1.53155);(231.114,100.0)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(116.0494,0.54315);(144.0446,95.443573);(144.0884,0.895192);(144.0966,1.106417);(144.13,0.613559);(144.1563,1.518809);(145.0526,53.429893);(145.0896,2.082076);(145.1655,0.764434);(157.0503,1.367934);(216.0895,100.0);(216.1334,2.695635);(216.1529,0.704084);(216.1782,1.036009);(216.2246,1.237176);(216.2553,0.563267);(216.3695,0.683967);(216.4098,0.523034);(216.6174,0.78455);(218.9087,0.54315);(231.1118,2.997385)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(116.0517,1.270367);(117.0363,1.132284);(118.0315,0.957378);(131.0431,0.625978);(144.045,100.0);(144.0815,2.678818);(144.0985,1.96999);(144.1283,0.561539);(144.1576,1.344012);(145.0521,1.693823)
LC-MS/MS	Not Available	negative	Not Available	View Spectrum	(56.907291,0.041431);(58.028397,5.830154);(59.425289,0.045535);(61.577042,0.048194);(62.175545,0.048053);(72.973335,0.076198);(85.530792,0.041708);(91.658157,0.047956);(111.300797,0.068142);(121.051102,0.044864);(131.036469,0.058253);(144.044357,23.057208);(145.052673,2.007508);(147.03096,0.340037);(148.03923,0.077402);(149.90036,0.055617);(157.052109,0.217938);(159.031616,0.881396);(160.039276,0.231894);(161.76181,0.056514);(176.035797,0.064469);(177.042252,1.149235);(189.10289,0.052661);(203.723633,0.057488);(216.09021,100.0);(217.062286,0.074025);(217.093414,5.856184);(231.113754,23.322663);(232.117599,1.505631)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(70.7,0.039722);(86.2,0.218471);(103.0,0.854022);(103.5,0.099305);(109.3,0.079444);(124.9,0.139027);(128.3,0.079444);(133.0,0.278054);(134.7,0.079444);(141.5,0.079444);(142.9,0.079444);(144.0,0.119166);(147.9,0.119166);(157.4,0.158888);(159.0,0.079444);(174.1,18.589871);(183.1,0.258193);(186.0,0.039722);(191.2,1.032771);(197.3,0.317776);(197.9,0.278054);(201.1,0.695134);(204.2,0.099305);(215.4,0.476663);(216.3,9.314796);(217.2,0.079444);(233.2,100.0)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(85.8,0.688417);(86.4,0.179587);(87.6,0.059862);(96.9,0.119725);(103.2,0.748279);(109.6,0.239449);(116.1,0.329243);(118.1,0.149656);(124.7,0.149656);(127.2,0.209518);(128.2,0.538761);(128.9,0.119725);(131.8,0.059862);(143.3,0.50883);(147.8,0.119725);(156.6,0.119725);(159.1,1.077522);(159.9,0.089793);(162.0,0.329243);(174.2,100.0);(191.2,0.688417);(198.0,0.50883);(215.0,0.568692);(216.3,8.081413);(233.0,2.424424)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(43.1,0.761697);(86.0,2.774755);(91.1,0.652884);(92.9,0.217628);(98.3,0.380849);(100.3,0.108814);(101.4,0.163221);(107.4,0.163221);(115.3,0.489663);(117.3,1.523395);(131.0,3.373232);(141.9,1.79543);(143.3,7.780196);(144.2,1.79543);(146.0,0.54407);(147.2,0.598477);(151.8,0.217628);(157.9,0.380849);(159.1,20.457018);(159.9,0.272035);(162.1,1.142546);(173.7,2.339499);(174.2,100.0);(197.9,0.816104);(216.2,1.142546);(233.6,0.217628)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(43.2,3.321033);(57.3,1.660517);(67.0,0.553506);(70.6,1.107011);(86.2,5.719557);(91.0,5.350554);(103.3,1.107011);(107.1,1.107011);(108.1,1.291513);(115.1,9.409594);(117.1,9.225092);(120.9,0.922509);(127.1,2.95203);(128.1,1.476015);(129.2,2.398524);(130.2,13.468635);(131.0,54.243542);(131.9,2.02952);(132.9,0.922509);(141.1,0.553506);(142.1,9.225092);(143.1,51.291513);(144.1,9.04059);(146.1,0.922509);(147.0,6.457565);(158.0,6.642066);(159.2,100.0);(173.7,5.166052);(174.1,47.04797);(187.3,1.107011)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(43.7,1.052632);(86.1,4.561404);(90.1,1.403509);(91.4,7.368421);(103.3,3.508772);(104.0,4.210526);(105.1,8.421053);(107.0,1.403509);(115.1,16.140351);(116.3,7.017544);(117.0,8.77193);(127.9,2.807018);(130.2,100.0);(131.0,96.842105);(131.8,2.807018);(141.9,9.122807);(143.2,40.350877);(146.0,3.157895);(146.8,3.157895);(155.1,1.052632);(158.0,8.77193);(159.1,37.54386);(173.2,2.105263);(174.0,2.807018)
LC-MS/MS	LC-ESI-IT	positive	Not Available	View Spectrum	(86.1,0.42762);(131.0,0.045361);(142.1,0.007462);(142.9,0.14099);(146.2,0.025447);(147.1,0.00469);(148.1,0.165417);(159.1,0.150604);(162.1,0.174028);(171.1,0.032223);(173.3,0.021649);(174.1,100.0);(175.0,0.36221);(176.2,0.020995);(176.9,0.005725);(177.7,0.036254);(179.1,0.093868);(179.9,0.003958);(181.2,0.006659);(187.1,0.01022);(188.1,1.138635);(189.1,0.002231);(191.1,2.117641);(192.2,0.014497);(193.1,0.009249);(194.4,0.015302);(195.9,0.007325);(198.1,0.357224);(200.6,0.004478);(204.1,0.300202);(205.1,0.038203);(215.1,0.739054);(216.1,20.607731);(217.0,0.077652);(220.6,0.005055);(228.2,0.004541);(233.1,0.660505);(278.2,0.031532)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(117.0686,0.600209);(130.0662,1.096033);(131.0725,1.043841);(143.0719,2.139875);(148.0715,0.678497);(158.058,0.704593);(159.066,3.966597);(159.0862,0.652401);(162.0902,0.574113);(173.0783,1.356994);(174.0892,100.0);(174.1258,0.887265);(174.1358,0.887265);(174.1547,2.661795);(174.1748,0.808977);(174.2106,1.878914);(174.2968,0.548017);(174.412,0.548017);(198.0916,0.730689);(216.1011,4.41023);(233.1226,1.017745)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(103.0575,2.278083);(115.0527,2.710134);(117.0688,0.824823);(130.061,1.335428);(130.068,2.788688);(131.0717,8.798115);(131.0839,0.942655);(142.0652,4.477612);(143.0709,9.858602);(144.0813,3.731343);(146.0973,2.120974);(147.0708,0.981932);(158.0617,1.335428);(159.0666,33.228594);(159.105,1.099764);(174.0897,100.0);(174.1273,4.516889);(174.1484,2.278083);(174.167,0.824823);(174.2124,1.492537);(216.0975,1.924588);(216.1043,1.492537)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(103.0513,4.176755);(103.0571,2.179177);(104.0488,2.905569);(104.0603,2.48184);(105.0554,6.598063);(115.0543,19.733656);(117.069,6.53753);(127.0518,1.513317);(130.0642,100.0);(130.0951,2.784504);(130.1012,2.118644);(130.1138,1.513317);(130.1679,1.452785);(131.0722,75.66586);(131.1094,1.694915);(131.152,1.271186);(132.0566,3.1477);(142.0642,4.903148);(143.073,31.416465);(144.0805,2.118644);(158.0583,7.748184);(159.0659,37.530266);(159.0974,1.57385);(174.0868,4.176755)
LC-MS/MS	Not Available	positive	Not Available	View 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LC-MS/MS	Not Available	positive	Not Available	View 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71,0.372024);(1386.609131,0.403912);(1391.413086,0.361395);(1392.180542,0.233844);(1392.247437,0.212585);(1393.473022,0.308248);(1396.557983,0.457058);(1396.848022,0.350765);(1397.249756,0.42517);(1400.852905,0.372024);(1401.575562,0.446429);(1403.550781,0.318878);(1406.915649,0.457058);(1407.050049,0.255102);(1407.587646,0.297619);(1407.796631,0.127551);(1410.030396,0.467687);(1410.62085,0.127551);(1411.323608,0.435799);(1411.473145,0.350765);(1411.974243,0.223214);(1413.552612,0.393282);(1413.7771,0.478316);(1416.772095,0.28699);(1417.866089,0.318878);(1419.620361,0.180697);(1420.137817,0.393282);(1420.662842,0.414541);(1422.313721,0.457058);(1423.177002,0.308248);(1425.129883,0.308248);(1428.039062,0.393282);(1436.565796,0.361395);(1437.041016,0.42517);(1437.69751,0.340136);(1438.278687,0.467687);(1439.516846,0.201956);(1442.554077,0.329507);(1442.818604,0.42517);(1446.275635,0.403912);(1450.327881,0.393282);(1451.973145,0.329507);(1453.634399,0.350765);(1454.385742,0.42517);(1455.258789,0.403912);(1455.387817,0.446429);(1458.297363,0.42517);(1461.027222,0.382653);(1461.689087,0.350765);(1462.229492,0.340136);(1465.412476,0.255102);(1467.21106,0.340136);(1467.99646,0.223214);(1468.065063,0.435799);(1468.248047,0.350765);(1471.261963,0.42517);(1471.872803,0.393282);(1475.226807,0.28699);(1476.190186,0.435799);(1476.251343,0.233844);(1479.457153,0.170068);(1479.556641,0.467687);(1480.284058,0.350765);(1482.551514,0.265731);(1486.892212,0.116922);(1489.37207,0.414541);(1489.579468,0.127551);(1491.485107,0.361395);(1491.954102,0.329507);(1492.300049,0.435799);(1493.530396,0.457058);(1495.099976,0.457058);(1495.677246,0.13818);(1497.255493,0.297619);(1502.165283,0.42517)
LC-MS/MS	Not Available	positive	Not Available	View Spectrum	(60.045036,0.030282);(61.575478,0.020027);(65.70575,0.014114);(70.452614,0.015266);(73.05407,0.034374);(86.060455,0.696173);(87.092056,0.274685);(90.254242,0.016743);(104.118439,0.018447);(106.390358,0.017434);(113.107536,0.145108);(115.054161,0.030762);(117.069794,0.03976);(121.202797,0.014794);(123.227074,0.020208);(129.278519,0.018503);(130.064224,0.133134);(130.133743,0.239214);(131.072739,0.094335);(131.145874,0.019604);(132.097,0.017928);(142.064896,0.084784);(143.072556,0.45797);(143.980057,0.017908);(144.080597,0.178789);(146.096008,0.023823);(147.080093,0.107254);(147.16011,0.101996);(148.075241,0.173458);(159.067535,1.897392);(160.075531,0.0292);(162.090942,0.280997);(163.32988,0.020125);(172.074158,0.021616);(173.08371,0.022553);(173.175339,0.127581);(174.01709,0.13054);(174.091003,100.0);(174.169296,0.118737);(175.094162,0.030875);(188.10675,0.130418);(191.117508,0.186897);(198.090652,0.509963);(201.077225,0.025741);(204.1017,0.177886);(215.116821,0.073565);(216.101456,5.265957);(233.127792,0.70526);(233.244125,0.258541)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(58.0298,6.1);(144.0454,100.0);(145.0533,5.08);(159.0325,1.72);(216.0903,3.62)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(112.987,7.11);(113.9374,3.17);(117.0172,7.48);(120.9424,11.94);(129.9352,4.76);(138.9446,1.62);(140.9535,6.8);(141.9365,2.35);(144.0535,2.75);(145.0526,7.9);(146.0247,4.38);(146.962,1.22);(151.6565,2.74);(157.0204,3.39);(157.9486,4.05);(158.9786,2.44);(162.8428,3.87);(164.9292,63.55);(170.928,8.75);(173.079,6.93);(175.562,1.44);(181.5761,8.2);(183.4749,1.72);(184.9507,15.5);(186.2966,2.25);(186.9499,7.65);(188.1005,2.33);(188.7273,1.54);(192.317,1.18);(192.8869,1.92);(215.1653,2.27);(216.0906,100.0);(217.0564,1.52);(217.622,1.62);(218.3781,2.9);(221.0403,1.87);(231.1159,41.94)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(117.07372,1.1);(130.06773,1.9);(131.07596,4.8);(142.06699,1.5);(143.07555,6.6);(144.08403,1.5);(159.07106,20.4);(174.09492,100.0);(216.10535,1.6)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(86.06236,1.2);(159.07099,3.3);(174.09521,100.0);(216.10526,8.0);(233.13165,6.8)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(144.04532,100.0);(145.05101,40.19);(158.05496,20.1);(184.30933,17.22);(216.08948,79.9);(231.11621,20.1)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(58.0298,4.61);(144.0454,7.19);(146.0248,1.2);(172.0403,1.12);(216.0904,100.0);(231.1138,61.48)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(104.9572,5.71);(106.1031,3.8);(108.0053,3.61);(112.9035,9.66);(120.284,6.9);(120.9395,65.02);(122.1976,2.2);(122.8881,15.47);(125.8703,4.55);(126.4099,3.3);(130.9667,15.28);(138.9452,74.48);(139.9008,2.67);(140.9607,49.04);(142.9422,22.87);(144.046,96.01);(145.0503,50.06);(146.0943,5.02);(149.8885,12.69);(156.9527,29.03);(157.9729,7.06);(158.6363,2.14);(162.6392,6.84);(164.9222,47.36);(166.3179,7.56);(166.8662,5.71);(170.8679,9.84);(172.7622,14.69);(178.8741,7.23);(184.9395,28.06);(186.9399,14.03);(187.9276,13.13);(215.0459,2.53);(216.0937,100.0);(225.4742,6.03);(231.056,8.66)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(58.0298,5.9);(144.0455,100.0);(145.0533,2.76)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(58.0299,5.85);(92.0509,1.34);(144.0455,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(101.9042,10.88);(107.0508,5.94);(116.0563,1.33);(118.9435,4.13);(120.9327,8.72);(122.9527,6.5);(129.2672,2.2);(129.9317,5.2);(134.1579,1.35);(136.9638,7.99);(138.9444,33.58);(140.9461,13.79);(143.4631,3.92);(144.0447,100.0);(145.079,3.52);(150.3095,2.17);(151.7946,14.6);(152.6706,1.77);(156.4087,1.75);(162.455,1.57);(166.8517,11.48);(185.6902,1.09);(186.3574,1.52);(209.1876,1.33);(216.9638,1.33);(222.1124,2.84)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(43.02933,1.2);(86.06072,1.8);(131.07224,4.8);(142.06599,1.4);(143.07557,6.4);(144.08187,1.5);(159.06978,14.8);(174.09146,100.0);(216.09951,1.7)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(58.02994,7.8);(116.05069,1.9);(144.04468,100.0);(145.06636,2.4)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(58.03012,19.8);(118.04136,2.6);(144.04784,100.0);(145.05297,39.8);(146.07159,1.1);(216.09214,66.3);(217.10104,2.5);(231.11888,2.2)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(86.06116,1.8);(130.06395,1.3);(159.06633,3.4);(174.09098,100.0);(191.1157,1.5);(216.10131,5.6);(233.12851,3.1)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(58.0284,5.83);(144.04436,23.06);(145.05267,2.01);(177.04225,1.15);(216.09021,100.0);(217.09341,5.86);(231.11375,23.32);(232.1176,1.51)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(43.01905,1.5);(77.04071,2.8);(78.04834,1.7);(89.04149,1.1);(90.04934,1.3);(91.05701,5.4);(103.05719,1.9);(104.06437,2.3);(105.06024,5.6);(115.057,14.7);(116.06294,2.3);(117.06003,3.9);(118.06659,1.4);(127.0568,2.4);(129.06007,1.1);(130.06781,97.6);(131.07561,100.0);(132.05891,3.1);(133.05543,1.6);(142.06842,6.0);(143.07553,39.4);(144.08248,2.1);(147.07204,1.8);(158.06225,6.6);(159.07069,59.1);(173.08753,1.5);(174.09441,6.8)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(63.02418,1.1);(65.05245,1.7);(77.03867,5.4);(78.04624,2.3);(90.04802,2.1);(91.05606,5.5);(103.05413,5.5);(104.04986,2.2);(105.05663,4.8);(106.05799,1.1);(115.05379,16.2);(116.06154,5.0);(117.07239,5.5);(128.04879,3.4);(130.06493,86.1);(131.07475,100.0);(132.04524,4.6);(140.0479,2.3);(142.0636,10.3);(143.07237,44.5);(144.08156,5.5);(145.067,3.6);(146.09481,3.4);(147.0739,3.1);(158.05976,3.6);(159.06776,57.9);(162.11017,1.5);(173.0852,6.4);(174.09117,11.2)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(58.02967,7.9);(144.04499,12.6);(145.05289,11.3);(216.08972,100.0);(217.09191,2.5);(231.11603,91.5)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(174.0912,100.0);(191.1178,1.15);(216.1017,12.96);(233.1282,11.35)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(174.0913,100.0);(216.1019,10.14);(233.1283,1.22)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.99828,2.2);(58.02971,7.5);(116.05005,1.9);(118.03165,1.6);(144.04621,100.0);(145.05342,1.6)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(77.0409,1.52);(86.0597,1.71);(91.0555,1.13);(115.0541,3.42);(117.0715,2.0);(130.0666,7.17);(131.074,19.05);(132.0785,1.34);(142.0671,5.01);(143.0747,22.06);(144.0826,5.57);(147.0831,1.71);(159.0693,54.03);(174.0916,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(43.0182,1.89);(44.0499,1.56);(51.021,1.26);(65.0388,1.94);(77.0397,6.14);(78.047,4.76);(89.0388,2.88);(91.0547,3.53);(103.0548,7.55);(104.06,3.45);(105.0593,5.12);(115.0552,17.8);(116.0568,2.23);(117.058,2.56);(127.0556,1.31);(128.0521,1.06);(130.0657,100.0);(131.0738,60.45);(132.0515,2.69);(142.0665,4.03);(143.0742,19.09);(144.0808,2.53);(147.0709,1.11);(158.0603,5.38);(159.0689,23.65);(173.0848,1.29);(174.0925,3.01)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(143.0717,1.65);(159.0708,3.28);(174.092,100.0);(216.1029,5.39);(233.1285,8.03)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(130.0662,1.1);(131.0725,1.04);(143.0719,2.14);(159.066,3.97);(173.0783,1.36);(174.0892,100.0);(174.1547,2.66);(174.2106,1.88);(216.1011,4.41);(233.1226,1.02)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(103.0575,2.28);(115.0527,2.71);(130.061,1.34);(130.068,2.79);(131.0717,8.8);(142.0652,4.48);(143.0709,9.86);(144.0813,3.73);(146.0973,2.12);(158.0617,1.34);(159.0666,33.23);(159.105,1.1);(174.0897,100.0);(174.1273,4.52);(174.1484,2.28);(174.2124,1.49);(216.0975,1.92);(216.1043,1.49)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(43.01735,1.45);(86.05857,1.65);(103.05598,1.49);(115.05431,8.79);(117.07269,3.8);(127.05267,1.39);(130.06639,24.97);(131.07185,36.29);(132.05377,1.6);(142.06442,7.88);(143.07317,34.77);(144.08212,9.91);(146.09541,1.36);(147.07921,3.78);(158.05707,3.51);(159.06789,75.69);(162.08931,1.91);(173.56508,2.67);(174.09425,100.0);(174.63538,1.36);(198.08884,2.48);(216.10545,9.53)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(159.0665,2.42);(174.0906,100.0);(216.1011,7.25);(233.1274,7.59)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(144.0462,7.41);(145.0516,9.19);(216.0894,91.75);(216.1326,3.66);(216.175,1.26);(230.9915,1.53);(231.114,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(103.0513,4.18);(103.0571,2.18);(104.0488,2.91);(104.0603,2.48);(105.0554,6.6);(115.0543,19.73);(117.069,6.54);(127.0518,1.51);(130.0642,100.0);(130.0951,2.78);(130.1012,2.12);(130.1138,1.51);(130.1679,1.45);(131.0722,75.67);(131.1094,1.69);(131.152,1.27);(132.0566,3.15);(142.0642,4.9);(143.073,31.42);(144.0805,2.12);(158.0583,7.75);(159.0659,37.53);(159.0974,1.57);(174.0868,4.18)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(117.0704,1.23);(130.0666,1.84);(131.0745,4.73);(142.0651,1.3);(143.0742,5.78);(144.0819,2.43);(147.0825,1.14);(159.0692,21.6);(174.0929,100.0);(216.1021,1.86)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(143.073,3.44);(144.0808,1.15);(159.0679,13.09);(174.0914,100.0);(198.0915,1.28);(216.102,4.15)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(144.0446,95.44);(144.0966,1.11);(144.1563,1.52);(145.0526,53.43);(145.0896,2.08);(157.0503,1.37);(216.0895,100.0);(216.1334,2.7);(216.1782,1.04);(216.2246,1.24);(231.1118,3.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(116.0517,1.27);(117.0363,1.13);(144.045,100.0);(144.0815,2.68);(144.0985,1.97);(144.1576,1.34);(145.0521,1.69)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(103.0562,4.02);(104.0557,5.18);(105.0577,5.92);(108.054,1.49);(115.0537,18.46);(116.0583,5.1);(117.0624,11.42);(121.0642,1.16);(128.0527,1.39);(130.0655,91.35);(131.0728,100.0);(132.0573,4.01);(133.0501,2.5);(140.054,1.16);(141.0569,1.4);(142.0654,10.6);(143.0741,50.2);(147.081,1.13);(158.0625,6.67);(159.0681,65.14);(173.0822,1.71);(174.0919,8.15)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(91.0542,1.36);(115.0543,2.61);(117.0698,2.63);(118.0651,1.08);(130.0651,2.3);(131.073,14.7);(142.0652,3.51);(143.073,23.05);(144.0808,5.32);(146.0964,1.08);(147.0804,2.6);(158.0602,1.23);(159.0679,73.04);(160.0754,1.13);(162.0912,1.04);(173.0836,2.35);(174.0913,100.0);(183.068,1.01);(198.0913,1.3);(216.1021,1.31)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(58.03032,16.9);(144.04622,100.0);(145.05399,43.4);(216.0914,70.6);(231.11538,1.5)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(58.03005,4.0);(144.0461,4.2);(145.05406,6.7);(216.09164,100.0);(231.11517,66.2)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(91.0542,3.57);(115.0542,7.84);(117.0698,4.21);(118.0651,1.44);(130.0651,19.27);(131.0729,55.61);(132.0569,1.91);(134.0598,1.01);(142.0651,4.27);(143.0729,41.54);(144.0807,5.33);(145.0647,1.06);(146.0599,1.08);(147.0804,2.3);(155.0729,1.08);(158.06,4.92);(159.0678,100.0);(160.0755,1.72);(173.0835,3.16);(174.0913,34.73);(183.0679,1.55)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(159.06754,1.9);(174.091,100.0);(216.10146,5.27)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(72.0444,2.38);(78.0464,1.74);(91.0542,6.08);(103.0542,2.11);(104.0621,2.36);(105.0574,1.22);(115.0543,16.96);(116.0621,2.51);(117.0574,4.0);(118.0652,1.25);(128.0621,1.11);(130.0652,82.74);(131.073,100.0);(132.0569,2.91);(133.0522,1.87);(134.0601,2.12);(137.0473,1.84);(142.0653,5.16);(143.073,48.81);(144.0808,3.87);(146.06,1.74);(147.068,2.1);(154.0652,1.44);(155.0728,1.38);(158.0602,9.51);(159.0679,73.4);(160.0758,1.52);(173.0836,2.23);(174.0914,8.7);(183.068,1.28)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(43.01891,5.3);(65.03846,1.1);(77.03968,1.8);(78.04781,2.8);(91.0558,6.5);(103.05577,7.2);(104.06375,6.8);(105.05905,8.9);(115.05607,13.8);(116.06347,2.1);(117.071,3.8);(127.05627,1.5);(128.0657,1.2);(130.06681,95.7);(131.07465,100.0);(132.04692,3.7);(142.06614,7.2);(143.0747,38.7);(144.08162,4.4);(147.07006,2.5);(158.06168,6.1);(159.0699,60.9);(173.08503,1.3);(174.09304,8.8)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(130.06683,1.7);(131.07485,5.0);(142.06766,1.2);(143.0748,5.4);(144.0829,2.1);(159.07,20.4);(174.0934,100.0);(216.10264,1.2)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(58.0298,11.31);(84.0456,1.2);(144.0455,100.0);(145.0531,7.35);(147.0329,2.89);(159.0325,4.66);(216.0904,47.45)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(143.07522,1.1);(159.06996,2.2);(174.09331,100.0);(216.10382,6.6);(233.13042,3.9)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(159.06755,1.95);(174.09122,100.0);(216.10155,5.05)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(58.0298,5.21);(144.0455,23.32);(145.0535,1.13);(159.0323,1.16);(160.0407,1.13);(216.0904,100.0);(231.1139,18.11)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(17.03912516,0.1935692332);(42.03437413,0.3851778983);(43.01838972,0.5197526863);(44.05002419,0.1353168085);(45.03403978,0.4733441585);(60.04493881,2.105815287);(72.04493881,0.4264144179);(86.06058888,0.4242173215);(88.07623894,0.0946138267);(146.0605889,0.9164488431);(148.0762389,0.2867504248);(157.0765733,0.5608365524);(158.0605889,0.1087547979);(159.0922234,0.6316586633);(160.0762389,1.522236021);(162.091889,0.4437869295);(172.0762389,3.008065102);(174.091889,7.289084117);(175.087138,0.9107067552);(187.087138,4.210651234);(189.102788,31.60737013);(191.1184381,7.412092119);(201.102788,1.749089551);(202.0868036,0.3101642624);(203.1184381,0.4852765722);(204.1024537,0.6278429764);(206.1181038,0.1550369897);(215.1184381,2.967424173);(216.1024537,0.2572247868);(217.0977027,0.68338586);(233.1290028,29.0978915)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(30.03437413,0.1978408892);(42.03437413,1.055168059);(43.01838972,0.6624083286);(44.05002419,0.4121147936);(60.04493881,1.835795827);(72.04493881,1.453111076);(74.06058888,0.2088370513);(133.0765733,0.2056798264);(142.0656743,0.4543252673);(144.0813243,0.5133493116);(146.0605889,1.744514549);(148.0762389,1.46503742);(157.0765733,1.447208131);(158.0605889,0.5338173888);(159.0922234,0.8123949283);(160.0762389,2.814893069);(162.091889,4.198943854);(172.0762389,18.15797514);(173.0714879,0.4765185157);(174.091889,14.87472699);(175.087138,2.000317031);(187.087138,0.5864819713);(189.102788,31.62187155);(191.1184381,5.843875961);(201.102788,0.4217703832);(202.0868036,0.2981786278);(206.1181038,0.6469259972);(215.1184381,1.557070989);(216.1024537,0.2303429623);(217.0977027,0.4920591155);(233.1290028,2.776444992)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(42.03437413,5.022420362);(43.01838972,1.061939656);(44.05002419,1.327542745);(45.03403978,0.8567705076);(60.04493881,3.003633689);(72.04493881,0.7245024532);(92.05002419,0.593210796);(116.0500242,1.563189017);(118.0656743,2.686719069);(128.0500242,4.108187162);(130.0656743,2.35735717);(131.0609232,0.7093909761);(133.0653399,0.8378161162);(133.0765733,1.28231936);(140.0500242,1.016354234);(142.0656743,7.658680883);(143.0609232,0.9155655494);(144.0813243,7.465990191);(146.0605889,6.38974204);(147.08099,3.396534695);(148.0762389,2.276307614);(157.0765733,3.596154269);(158.0605889,5.252505524);(159.0922234,3.00615331);(160.0762389,7.832687892);(162.091889,3.414441416);(172.0762389,3.760974381);(173.0714879,2.266970694);(174.091889,11.34048696);(175.087138,1.46042549);(189.102788,2.815025781)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.3570273321);(40.01872406,1.230321294);(41.00273965,0.1465204464);(41.99798862,0.520912384);(42.03437413,0.1143955258);(43.01838972,2.602671897);(45.03403978,0.2840874111);(58.02928875,5.09173027);(60.04493881,0.084772867);(70.02928875,0.0573655532);(72.04493881,0.175350377);(128.0500242,0.0663971019);(130.0656743,0.0647591174);(144.0449388,0.3114331454);(146.0605889,0.1298894153);(157.0765733,0.1866547201);(158.0605889,0.5927408793);(160.0762389,3.418061992);(172.0762389,0.5408731231);(173.0714879,1.29317155);(183.0922234,0.2392145129);(185.0714879,0.9843584565);(187.087138,2.984398869);(189.102788,15.59663072);(197.0714879,0.058421141);(199.087138,0.7133982922);(201.102788,0.5169963794);(205.0977027,0.2589660915);(213.102788,6.480094493);(215.0820526,1.136683416);(231.1133527,53.76170123)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(40.01872406,2.850202591);(41.00273965,1.602937867);(41.99798862,1.040293941);(42.03437413,0.2715396779);(43.01838972,1.953534285);(58.02928875,11.37165091);(72.04493881,0.3982484089);(128.0500242,0.6854873278);(130.0656743,0.4206968979);(144.0449388,2.667945926);(146.0605889,0.4306242143);(157.0765733,0.8013510061);(158.0605889,1.184616344);(160.0762389,7.217119709);(163.087138,0.2485824913);(171.0558378,0.2799447038);(172.0762389,1.047597333);(173.0714879,11.0682064);(183.0922234,0.6512202612);(185.0714879,1.099119413);(187.087138,3.580103526);(189.102788,23.5910125);(199.087138,0.7434053301);(201.102788,0.7028246776);(202.0868036,0.1864908949);(203.0820526,0.2834343408);(204.1024537,0.33099299);(205.0977027,0.3299750999);(213.102788,3.640384006);(215.0820526,3.868015082);(231.1133527,15.45244185)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(40.01872406,5.088168449);(41.00273965,2.517364344);(41.99798862,25.1218706);(43.01838972,3.792282709);(44.01363868,0.7443798499);(45.03403978,0.635811729);(54.03437413,0.871621653);(56.01363868,1.294360218);(58.02928875,28.85394515);(60.04493881,0.6463309326);(70.02928875,1.656849179);(72.04493881,1.025188148);(116.0500242,0.6446699851);(128.0500242,0.8013195842);(130.0292887,1.852763028);(131.0609232,1.490656476);(132.0449388,1.192458058);(133.0765733,0.5754032427);(144.0449388,3.268330657);(146.0605889,1.135685298);(156.0449388,0.6100504859);(157.0765733,1.281427259);(160.0762389,0.8985329384);(171.0558378,2.156171447);(172.0762389,1.040135984);(173.0714879,5.833385874);(185.0714879,1.352046802);(187.087138,0.9065236608);(189.102788,0.6502565183);(201.0664025,0.5868678621);(215.0820526,1.475141873)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(174.09134,74.17);(174.09134,74.17);(174.09134,74.17);(174.09134,74.17);(174.09134,74.17);(174.09134,74.17);(174.09134,74.17);(174.09134,74.17);(174.09134,74.17);(174.09134,74.17);(174.09134,74.17);(233.12845,100.0);(233.12845,100.0);(233.12845,100.0);(233.12845,100.0);(233.12845,100.0);(233.12845,100.0);(233.12845,100.0);(233.12845,100.0);(233.12845,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(72.04439,4.39);(142.06513,6.04);(146.09643,3.95);(147.08044,5.51);(147.08044,5.51);(174.09134,100.0);(174.09134,100.0);(174.09134,100.0);(174.09134,100.0);(174.09134,100.0);(174.09134,100.0);(174.09134,100.0);(174.09134,100.0);(174.09134,100.0);(174.09134,100.0);(174.09134,100.0);(191.11789,12.13);(191.11789,12.13);(191.11789,12.13);(191.11789,12.13);(191.11789,12.13);(191.11789,12.13);(191.11789,12.13);(233.12845,15.69);(233.12845,15.69);(233.12845,15.69);(233.12845,15.69);(233.12845,15.69);(233.12845,15.69);(233.12845,15.69);(233.12845,15.69);(233.12845,15.69)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(43.01784,20.3);(44.04948,8.63);(56.04948,33.63);(116.04948,15.43);(116.04948,15.43);(116.04948,15.43);(118.06513,14.87);(118.06513,14.87);(118.06513,14.87);(120.08078,14.88);(120.08078,14.88);(128.04948,11.53);(128.04948,11.53);(130.06513,24.78);(130.06513,24.78);(140.04948,28.62);(142.06513,100.0);(144.08078,52.65);(146.06004,26.88);(146.06004,26.88);(146.06004,26.88);(146.06004,26.88);(146.06004,26.88);(146.09643,33.34);(147.08044,11.15);(147.08044,11.15);(157.06479,11.21);(158.06004,21.11);(158.06004,21.11);(158.06004,21.11);(159.09167,8.59);(172.07569,25.01);(172.07569,25.01);(172.07569,25.01);(172.07569,25.01);(172.07569,25.01);(172.07569,25.01);(172.07569,25.01);(172.07569,25.01);(174.09134,60.87);(174.09134,60.87);(174.09134,60.87);(174.09134,60.87);(174.09134,60.87);(174.09134,60.87);(174.09134,60.87);(174.09134,60.87);(174.09134,60.87);(174.09134,60.87);(174.09134,60.87);(189.10224,16.47);(189.10224,16.47);(189.10224,16.47);(189.10224,16.47);(189.10224,16.47)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(144.04549,59.95);(160.07679,100.0);(160.07679,100.0);(160.07679,100.0);(160.07679,100.0);(160.07679,100.0);(160.07679,100.0);(231.1139,33.78);(231.1139,33.78);(231.1139,33.78);(231.1139,33.78);(231.1139,33.78);(231.1139,33.78);(231.1139,33.78);(231.1139,33.78);(231.1139,33.78);(231.1139,33.78)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(41.99854,23.39);(58.02984,66.2);(128.05057,8.1);(144.04549,100.0);(158.06114,8.3);(158.06114,8.3);(160.07679,13.84);(160.07679,13.84);(160.07679,13.84);(160.07679,13.84);(160.07679,13.84);(160.07679,13.84);(229.09825,6.39);(229.09825,6.39);(229.09825,6.39)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(40.01927,5.35);(41.99854,100.0);(42.03492,8.96);(58.02984,17.22);(128.05057,11.69);(130.06622,14.2);(142.06622,5.35);(144.04549,63.94);(154.02984,6.28);(156.04549,7.98);(169.04074,5.21);(173.07204,6.9);(173.07204,6.9);(173.07204,6.9);(185.07204,5.78);(185.07204,5.78);(185.07204,5.78);(197.07204,11.12);(197.07204,11.12);(197.07204,11.12);(229.09825,20.08);(229.09825,20.08);(229.09825,20.08)

Food Sources

Name	Group
Bell pepper (Capsicum annuum, mild varieties)	Vegetables, Fruit vegetables	Publications	Show
Coffee	Coffee and coffee products	Publications	Show
Common walnut	Nuts	Publications	Show
Corn	Cereals and cereal products	Publications	Show
Grape	Fruit, Berries	Publications	Show
Mustard	Condiments and seasonings	Publications	Show
Pistachio	Nuts	Publications	Show
Red wine	Beverages, Alcoholic	Publications	Show
Strawberry	Fruit, Berries	Publications	Show
Tart cherry	Fruit, Drupes	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
	Melatonin		6-Sulfatoxymelatonin	human	plasma (major), saliva, urine (major)	host metabolism	Not Available	Not Available	Not Available	C₁₃H₁₆N₂O₆S	328.072907417		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Melatonin