PhytoHub: Showing entry for Coumaric acid (o-)

Coumaric acid (o-)

Identification

PhytoHub ID

PHUB000589

Name

Coumaric acid (o-)

Systematic Name

2’-hydroxycinnamic acid

Synonyms

2-Hydroxycinnamic acid
3-(2-hydroxyphenyl)acrylic acid
trans-2-coumaric acid
trans-2-hydroxycinnamic acid

CAS Number

614-60-8

Average Mass

164.16

Monoisotopic Mass

164.047344118

Chemical Formula

C₉H₈O₃

IUPAC Name

(2E)-3-(2-hydroxyphenyl)prop-2-enoic acid

InChI Key

PMOWTIHVNWZYFI-AATRIKPKSA-N

InChI Identifier

InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+

SMILES

OC(=O)\C=C\C1=C(O)C=CC=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.15e+00 g/l
LogS (ALOGPS): -2.15
LogP (ALOGPS): 1.90
Hydrogen Acceptors: 3
Hydrogen Donors: 2
Rotatable Bond Count: 2
Polar Surface Area: 57.53
Refractivity: 45.040800000000004
Polarizability: 16.27171443151333
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -6.042883115419331
pKa (strongest acidic): 3.845591042532155
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Phenolic acids
Sub-class: Hydroxycinnamic acids

Taxonomy as Metabolite

Metabolite Family: (Poly)phenol metabolites
Metabolite Class: Phenolic acid metabolites
Metabolite Sub-class: Cinnamic acids

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Cranberry (Poly)phenols	Polyphenols	Not specified	Not specified	Show Food Phytochemical
Coumarin	Polyphenols	Coumarins and Furanocoumarins	Not Available	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Cinnamic acids and derivatives
Super-class: Phenylpropanoids and polyketides
Sub-class: Hydroxycinnamic acids and derivatives
Direct Parent Name: Hydroxycinnamic acids
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Carbonyl compounds", "Carboxylic acids", "Cinnamic acids", "Coumaric acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Styrenes"]
External Descriptor Annotations: ["2-coumaric acid", "Monolignols", "phenols"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cinnamic acid", "Coumaric acid", "Coumaric acid or derivatives", "Hydrocarbon derivative", "Hydroxycinnamic acid", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Styrene"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum	(82.0,0.001001001);(83.0,0.009009009);(84.0,0.002002002);(85.0,0.01001001);(86.0,0.002002002);(87.0,0.007007007);(88.0,0.005005005);(89.0,0.0550550551);(90.0,0.037037037);(91.0,0.0510510511);(92.0,0.007007007);(93.0,0.003003003);(94.0,0.001001001);(95.0,0.003003003);(96.0,0.001001001);(97.0,0.004004004);(98.0,0.001001001);(99.0,0.002002002);(100.0,0.001001001);(101.0,0.015015015);(102.0,0.015015015);(103.0,0.016016016);(104.0,0.003003003);(105.0,0.013013013);(106.0,0.002002002);(107.0,0.002002002);(109.0,0.001001001);(110.0,0.002002002);(111.0,0.001001001);(113.0,0.002002002);(114.0,0.002002002);(115.0,0.043043043);(116.0,0.01001001);(117.0,0.011011011);(118.0,0.0630630631);(119.0,0.011011011);(120.0,0.002002002);(121.0,0.005005005);(122.0,0.001001001);(123.0,0.001001001);(127.0,0.001001001);(128.0,0.002002002);(129.0,0.003003003);(130.0,0.001001001);(131.0,0.016016016);(132.0,0.003003003);(133.0,0.025025025);(134.0,0.005005005);(135.0,0.044044044);(136.0,0.006006006);(137.0,0.003003003);(139.0,0.005005005);(142.0,0.001001001);(143.0,0.003003003);(144.0,0.01001001);(145.0,0.02002002);(146.0,0.04004004);(147.0,1.0);(148.0,0.1601601602);(149.0,0.0830830831);(150.0,0.009009009);(151.0,0.009009009);(152.0,0.001001001);(159.0,0.012012012);(160.0,0.003003003);(161.0,0.1571571572);(162.0,0.025025025);(163.0,0.013013013);(164.0,0.003003003);(165.0,0.001001001);(166.0,0.002002002);(173.0,0.001001001);(174.0,0.001001001);(175.0,0.036036036);(176.0,0.007007007);(177.0,0.013013013);(178.0,0.002002002);(179.0,0.01001001);(180.0,0.001001001);(181.0,0.004004004);(182.0,0.001001001);(189.0,0.002002002);(190.0,0.0600600601);(191.0,0.012012012);(192.0,0.009009009);(193.0,0.002002002);(195.0,0.001001001);(201.0,0.001001001);(202.0,0.001001001);(203.0,0.003003003);(205.0,0.005005005);(206.0,0.001001001);(207.0,0.001001001);(209.0,0.011011011);(210.0,0.003003003);(211.0,0.001001001);(217.0,0.003003003);(218.0,0.002002002);(219.0,0.0730730731);(220.0,0.016016016);(221.0,0.005005005);(222.0,0.001001001);(233.0,0.001001001);(235.0,0.004004004);(236.0,0.001001001);(237.0,0.001001001);(249.0,0.002002002);(250.0,0.001001001);(251.0,0.004004004);(252.0,0.001001001);(265.0,0.003003003);(266.0,0.001001001);(292.0,0.002002002);(293.0,0.1601601602);(294.0,0.045045045);(295.0,0.017017017);(296.0,0.003003003);(307.0,0.006006006);(308.0,0.0820820821);(309.0,0.021021021);(310.0,0.007007007);(311.0,0.001001001)
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum	(60.0,0.009009009);(61.0,0.022022022);(62.0,0.011011011);(63.0,0.033033033);(64.0,0.009009009);(65.0,0.014014014);(66.0,0.02002002);(67.0,0.005005005);(69.0,0.002002002);(70.0,0.006006006);(71.0,0.006006006);(72.0,0.023023023);(73.0,1.0);(74.0,0.1031031031);(75.0,0.1281281281);(76.0,0.021021021);(77.0,0.044044044);(78.0,0.007007007);(79.0,0.018018018);(80.0,0.001001001);(81.0,0.002002002);(82.0,0.001001001);(83.0,0.009009009);(84.0,0.002002002);(85.0,0.01001001);(86.0,0.002002002);(87.0,0.008008008);(88.0,0.004004004);(89.0,0.0520520521);(90.0,0.035035035);(91.0,0.049049049);(92.0,0.007007007);(93.0,0.003003003);(94.0,0.001001001);(95.0,0.003003003);(97.0,0.002002002);(98.0,0.001001001);(99.0,0.002002002);(100.0,0.001001001);(101.0,0.017017017);(102.0,0.015015015);(103.0,0.017017017);(104.0,0.004004004);(105.0,0.014014014);(106.0,0.002002002);(107.0,0.002002002);(109.0,0.001001001);(110.0,0.001001001);(111.0,0.001001001);(113.0,0.002002002);(114.0,0.002002002);(115.0,0.043043043);(116.0,0.009009009);(117.0,0.011011011);(118.0,0.0640640641);(119.0,0.012012012);(120.0,0.003003003);(121.0,0.006006006);(122.0,0.001001001);(123.0,0.001001001);(127.0,0.001001001);(128.0,0.002002002);(129.0,0.003003003);(130.0,0.002002002);(131.0,0.017017017);(132.0,0.003003003);(133.0,0.03003003);(134.0,0.006006006);(135.0,0.0540540541);(136.0,0.007007007);(137.0,0.004004004);(139.0,0.003003003);(141.0,0.001001001);(143.0,0.002002002);(144.0,0.007007007);(145.0,0.013013013);(146.0,0.024024024);(147.0,0.5805805806);(148.0,0.1001001001);(149.0,0.0590590591);(150.0,0.007007007);(151.0,0.007007007);(152.0,0.001001001);(159.0,0.009009009);(160.0,0.003003003);(161.0,0.1111111111);(162.0,0.018018018);(163.0,0.009009009);(164.0,0.002002002);(165.0,0.001001001);(166.0,0.001001001);(173.0,0.001001001);(174.0,0.001001001);(175.0,0.023023023);(176.0,0.005005005);(177.0,0.01001001);(178.0,0.001001001);(179.0,0.006006006);(180.0,0.001001001);(181.0,0.003003003);(189.0,0.002002002);(190.0,0.038038038);(191.0,0.008008008);(192.0,0.007007007);(193.0,0.002002002);(195.0,0.001001001);(201.0,0.001001001);(203.0,0.002002002);(205.0,0.004004004);(206.0,0.001001001);(209.0,0.007007007);(210.0,0.001001001);(217.0,0.002002002);(218.0,0.001001001);(219.0,0.043043043);(220.0,0.01001001);(221.0,0.003003003);(235.0,0.003003003);(249.0,0.001001001);(251.0,0.003003003);(265.0,0.002002002);(292.0,0.002002002);(293.0,0.0750750751);(294.0,0.022022022);(295.0,0.008008008);(296.0,0.001001001);(307.0,0.003003003);(308.0,0.044044044);(309.0,0.012012012);(310.0,0.004004004)
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum	(60.0,0.008008008);(61.0,0.02002002);(62.0,0.009009009);(63.0,0.029029029);(64.0,0.008008008);(65.0,0.013013013);(66.0,0.019019019);(67.0,0.006006006);(69.0,0.002002002);(70.0,0.006006006);(71.0,0.006006006);(72.0,0.023023023);(73.0,1.0);(74.0,0.1051051051);(75.0,0.1221221221);(76.0,0.02002002);(77.0,0.04004004);(78.0,0.007007007);(79.0,0.016016016);(80.0,0.002002002);(81.0,0.002002002);(82.0,0.001001001);(83.0,0.008008008);(84.0,0.002002002);(85.0,0.01001001);(86.0,0.002002002);(87.0,0.008008008);(88.0,0.004004004);(89.0,0.0500500501);(90.0,0.032032032);(91.0,0.046046046);(92.0,0.006006006);(93.0,0.003003003);(94.0,0.001001001);(95.0,0.002002002);(96.0,0.001001001);(97.0,0.003003003);(98.0,0.001001001);(99.0,0.002002002);(100.0,0.001001001);(101.0,0.017017017);(102.0,0.016016016);(103.0,0.018018018);(104.0,0.004004004);(105.0,0.014014014);(106.0,0.002002002);(107.0,0.002002002);(109.0,0.001001001);(110.0,0.002002002);(111.0,0.001001001);(113.0,0.002002002);(114.0,0.002002002);(115.0,0.043043043);(116.0,0.01001001);(117.0,0.012012012);(118.0,0.0590590591);(119.0,0.011011011);(120.0,0.002002002);(121.0,0.006006006);(123.0,0.001001001);(127.0,0.001001001);(128.0,0.002002002);(129.0,0.003003003);(130.0,0.002002002);(131.0,0.017017017);(132.0,0.003003003);(133.0,0.03003003);(134.0,0.005005005);(135.0,0.0530530531);(136.0,0.007007007);(137.0,0.004004004);(139.0,0.004004004);(142.0,0.001001001);(143.0,0.002002002);(144.0,0.008008008);(145.0,0.014014014);(146.0,0.022022022);(147.0,0.5705705706);(148.0,0.0990990991);(149.0,0.0580580581);(150.0,0.007007007);(151.0,0.007007007);(152.0,0.001001001);(159.0,0.009009009);(160.0,0.003003003);(161.0,0.1151151151);(162.0,0.018018018);(163.0,0.01001001);(164.0,0.002002002);(165.0,0.001001001);(166.0,0.001001001);(173.0,0.001001001);(174.0,0.001001001);(175.0,0.025025025);(176.0,0.005005005);(177.0,0.011011011);(178.0,0.002002002);(179.0,0.007007007);(180.0,0.001001001);(181.0,0.003003003);(189.0,0.001001001);(190.0,0.038038038);(191.0,0.008008008);(192.0,0.007007007);(193.0,0.002002002);(195.0,0.001001001);(203.0,0.002002002);(205.0,0.005005005);(206.0,0.001001001);(209.0,0.008008008);(210.0,0.001001001);(217.0,0.002002002);(218.0,0.001001001);(219.0,0.046046046);(220.0,0.012012012);(221.0,0.003003003);(235.0,0.003003003);(249.0,0.002002002);(251.0,0.003003003);(265.0,0.003003003);(266.0,0.001001001);(292.0,0.002002002);(293.0,0.0830830831);(294.0,0.024024024);(295.0,0.009009009);(296.0,0.001001001);(307.0,0.003003003);(308.0,0.0520520521);(309.0,0.015015015);(310.0,0.005005005);(311.0,0.001001001)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.025);(71.0,0.031);(72.0,0.127);(76.0,0.093);(77.0,0.128);(78.0,0.026);(79.0,0.031);(80.0,0.008);(81.0,0.014);(82.0,0.009);(83.0,0.051);(84.0,0.013);(85.0,0.062);(86.0,0.014);(87.0,0.043);(88.0,0.029);(89.0,0.263);(90.0,0.173);(91.0,0.272);(92.0,0.037);(93.0,0.024);(94.0,0.007);(95.0,0.019);(96.0,0.008);(97.0,0.028);(98.0,0.009);(99.0,0.019);(100.0,0.006);(101.0,0.089);(102.0,0.089);(103.0,0.101);(104.0,0.025);(105.0,0.083);(106.0,0.014);(107.0,0.015);(108.0,0.005);(109.0,0.011);(110.0,0.016);(111.0,0.009);(113.0,0.015);(114.0,0.015);(115.0,0.28);(116.0,0.069);(117.0,0.082);(118.0,0.399);(119.0,0.077);(120.0,0.022);(121.0,0.038);(122.0,0.007);(123.0,0.008);(127.0,0.009);(128.0,0.015);(129.0,0.025);(130.0,0.012);(131.0,0.12);(132.0,0.027);(133.0,0.211);(134.0,0.041);(135.0,0.34);(136.0,0.044);(137.0,0.027);(139.0,0.035);(140.0,0.005);(141.0,0.006);(142.0,0.006);(143.0,0.017);(144.0,0.051);(145.0,0.092);(146.0,0.174);(150.0,0.054);(151.0,0.056);(152.0,0.009);(153.0,0.005);(157.0,0.007);(158.0,0.004);(159.0,0.074);(160.0,0.024);(161.0,1.0);(162.0,0.154);(163.0,0.086);(164.0,0.021);(165.0,0.01);(166.0,0.014);(167.0,0.005);(171.0,0.006);(173.0,0.013);(174.0,0.01);(175.0,0.244);(176.0,0.053);(177.0,0.088);(178.0,0.017);(179.0,0.071);(180.0,0.013);(181.0,0.034);(182.0,0.007);(183.0,0.005);(185.0,0.006);(187.0,0.007);(189.0,0.018);(190.0,0.436);(191.0,0.086);(192.0,0.07);(193.0,0.018);(195.0,0.015);(201.0,0.01);(202.0,0.006);(203.0,0.023);(204.0,0.006);(205.0,0.038);(206.0,0.009);(207.0,0.01);(209.0,0.087);(210.0,0.02);(211.0,0.009);(215.0,0.006);(216.0,0.006);(217.0,0.026);(218.0,0.014);(219.0,0.514);(220.0,0.116);(221.0,0.038);(222.0,0.008);(223.0,0.006);(225.0,0.007);(233.0,0.008);(234.0,0.004);(235.0,0.034);(236.0,0.012);(237.0,0.008);(238.0,0.004);(245.0,0.004);(247.0,0.005);(249.0,0.027);(250.0,0.01);(251.0,0.037);(252.0,0.009);(253.0,0.006);(265.0,0.029);(266.0,0.011);(267.0,0.005);(292.0,0.013);(293.0,0.912);(294.0,0.26);(295.0,0.1);(296.0,0.017);(307.0,0.036);(308.0,0.707);(309.0,0.197);(310.0,0.075);(311.0,0.013)
GC-MS	EI-B	positive	Not Available	View Spectrum	(17.0,1.38);(18.0,4.16);(26.0,1.16);(27.0,2.69);(28.0,1.28);(29.0,2.08);(37.0,1.48);(38.0,4.03);(39.0,13.16);(40.0,1.58);(41.0,2.19);(43.0,2.0);(44.0,1.13);(45.0,5.16);(50.0,5.26);(51.0,8.61);(52.0,2.16);(53.0,3.03);(55.0,1.44);(59.0,1.48);(61.0,2.46);(62.0,6.53);(63.0,16.65);(64.0,6.17);(65.0,14.59);(66.0,1.97);(73.0,1.01);(74.0,2.92);(75.0,4.81);(76.0,1.4);(77.0,1.58);(78.0,1.36);(79.0,2.04);(86.0,1.36);(87.0,1.46);(89.0,21.63);(90.0,31.36);(91.0,30.48);(92.0,4.38);(101.0,2.53);(103.0,3.29);(107.0,2.14);(118.0,99.99);(119.0,13.28);(120.0,2.81);(146.0,34.5);(147.0,7.08);(164.0,28.74);(165.0,3.11)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(82.0,0.1001);(83.0,0.900901);(84.0,0.2002);(85.0,1.001001);(86.0,0.2002);(87.0,0.700701);(88.0,0.500501);(89.0,5.505506);(90.0,3.703704);(91.0,5.105105);(92.0,0.700701);(93.0,0.3003);(94.0,0.1001);(95.0,0.3003);(96.0,0.1001);(97.0,0.4004);(98.0,0.1001);(99.0,0.2002);(100.0,0.1001);(101.0,1.501502);(102.0,1.501502);(103.0,1.601602);(104.0,0.3003);(105.0,1.301301);(106.0,0.2002);(107.0,0.2002);(109.0,0.1001);(110.0,0.2002);(111.0,0.1001);(113.0,0.2002);(114.0,0.2002);(115.0,4.304304);(116.0,1.001001);(117.0,1.101101);(118.0,6.306306);(119.0,1.101101);(120.0,0.2002);(121.0,0.500501);(122.0,0.1001);(123.0,0.1001);(127.0,0.1001);(128.0,0.2002);(129.0,0.3003);(130.0,0.1001);(131.0,1.601602);(132.0,0.3003);(133.0,2.502503);(134.0,0.500501);(135.0,4.404404);(136.0,0.600601);(137.0,0.3003);(139.0,0.500501);(142.0,0.1001);(143.0,0.3003);(144.0,1.001001);(145.0,2.002002);(146.0,4.004004);(147.0,100.0);(148.0,16.016016);(149.0,8.308308);(150.0,0.900901);(151.0,0.900901);(152.0,0.1001);(159.0,1.201201);(160.0,0.3003);(161.0,15.715716);(162.0,2.502503);(163.0,1.301301);(164.0,0.3003);(165.0,0.1001);(166.0,0.2002);(173.0,0.1001);(174.0,0.1001);(175.0,3.603604);(176.0,0.700701);(177.0,1.301301);(178.0,0.2002);(179.0,1.001001);(180.0,0.1001);(181.0,0.4004);(182.0,0.1001);(189.0,0.2002);(190.0,6.006006);(191.0,1.201201);(192.0,0.900901);(193.0,0.2002);(195.0,0.1001);(201.0,0.1001);(202.0,0.1001);(203.0,0.3003);(205.0,0.500501);(206.0,0.1001);(207.0,0.1001);(209.0,1.101101);(210.0,0.3003);(211.0,0.1001);(217.0,0.3003);(218.0,0.2002);(219.0,7.307307);(220.0,1.601602);(221.0,0.500501);(222.0,0.1001);(233.0,0.1001);(235.0,0.4004);(236.0,0.1001);(237.0,0.1001);(249.0,0.2002);(250.0,0.1001);(251.0,0.4004);(252.0,0.1001);(265.0,0.3003);(266.0,0.1001);(292.0,0.2002);(293.0,16.016016);(294.0,4.504505);(295.0,1.701702);(296.0,0.3003);(307.0,0.600601);(308.0,8.208208);(309.0,2.102102);(310.0,0.700701);(311.0,0.1001)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(60.0,0.900901);(61.0,2.202202);(62.0,1.101101);(63.0,3.303303);(64.0,0.900901);(65.0,1.401401);(66.0,2.002002);(67.0,0.500501);(69.0,0.2002);(70.0,0.600601);(71.0,0.600601);(72.0,2.302302);(73.0,100.0);(74.0,10.31031);(75.0,12.812813);(76.0,2.102102);(77.0,4.404404);(78.0,0.700701);(79.0,1.801802);(80.0,0.1001);(81.0,0.2002);(82.0,0.1001);(83.0,0.900901);(84.0,0.2002);(85.0,1.001001);(86.0,0.2002);(87.0,0.800801);(88.0,0.4004);(89.0,5.205205);(90.0,3.503504);(91.0,4.904905);(92.0,0.700701);(93.0,0.3003);(94.0,0.1001);(95.0,0.3003);(97.0,0.2002);(98.0,0.1001);(99.0,0.2002);(100.0,0.1001);(101.0,1.701702);(102.0,1.501502);(103.0,1.701702);(104.0,0.4004);(105.0,1.401401);(106.0,0.2002);(107.0,0.2002);(109.0,0.1001);(110.0,0.1001);(111.0,0.1001);(113.0,0.2002);(114.0,0.2002);(115.0,4.304304);(116.0,0.900901);(117.0,1.101101);(118.0,6.406406);(119.0,1.201201);(120.0,0.3003);(121.0,0.600601);(122.0,0.1001);(123.0,0.1001);(127.0,0.1001);(128.0,0.2002);(129.0,0.3003);(130.0,0.2002);(131.0,1.701702);(132.0,0.3003);(133.0,3.003003);(134.0,0.600601);(135.0,5.405405);(136.0,0.700701);(137.0,0.4004);(139.0,0.3003);(141.0,0.1001);(143.0,0.2002);(144.0,0.700701);(145.0,1.301301);(146.0,2.402402);(147.0,58.058058);(148.0,10.01001);(149.0,5.905906);(150.0,0.700701);(151.0,0.700701);(152.0,0.1001);(159.0,0.900901);(160.0,0.3003);(161.0,11.111111);(162.0,1.801802);(163.0,0.900901);(164.0,0.2002);(165.0,0.1001);(166.0,0.1001);(173.0,0.1001);(174.0,0.1001);(175.0,2.302302);(176.0,0.500501);(177.0,1.001001);(178.0,0.1001);(179.0,0.600601);(180.0,0.1001);(181.0,0.3003);(189.0,0.2002);(190.0,3.803804);(191.0,0.800801);(192.0,0.700701);(193.0,0.2002);(195.0,0.1001);(201.0,0.1001);(203.0,0.2002);(205.0,0.4004);(206.0,0.1001);(209.0,0.700701);(210.0,0.1001);(217.0,0.2002);(218.0,0.1001);(219.0,4.304304);(220.0,1.001001);(221.0,0.3003);(235.0,0.3003);(249.0,0.1001);(251.0,0.3003);(265.0,0.2002);(292.0,0.2002);(293.0,7.507508);(294.0,2.202202);(295.0,0.800801);(296.0,0.1001);(307.0,0.3003);(308.0,4.404404);(309.0,1.201201);(310.0,0.4004)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(60.0,0.800801);(61.0,2.002002);(62.0,0.900901);(63.0,2.902903);(64.0,0.800801);(65.0,1.301301);(66.0,1.901902);(67.0,0.600601);(69.0,0.2002);(70.0,0.600601);(71.0,0.600601);(72.0,2.302302);(73.0,100.0);(74.0,10.510511);(75.0,12.212212);(76.0,2.002002);(77.0,4.004004);(78.0,0.700701);(79.0,1.601602);(80.0,0.2002);(81.0,0.2002);(82.0,0.1001);(83.0,0.800801);(84.0,0.2002);(85.0,1.001001);(86.0,0.2002);(87.0,0.800801);(88.0,0.4004);(89.0,5.005005);(90.0,3.203203);(91.0,4.604605);(92.0,0.600601);(93.0,0.3003);(94.0,0.1001);(95.0,0.2002);(96.0,0.1001);(97.0,0.3003);(98.0,0.1001);(99.0,0.2002);(100.0,0.1001);(101.0,1.701702);(102.0,1.601602);(103.0,1.801802);(104.0,0.4004);(105.0,1.401401);(106.0,0.2002);(107.0,0.2002);(109.0,0.1001);(110.0,0.2002);(111.0,0.1001);(113.0,0.2002);(114.0,0.2002);(115.0,4.304304);(116.0,1.001001);(117.0,1.201201);(118.0,5.905906);(119.0,1.101101);(120.0,0.2002);(121.0,0.600601);(123.0,0.1001);(127.0,0.1001);(128.0,0.2002);(129.0,0.3003);(130.0,0.2002);(131.0,1.701702);(132.0,0.3003);(133.0,3.003003);(134.0,0.500501);(135.0,5.305305);(136.0,0.700701);(137.0,0.4004);(139.0,0.4004);(142.0,0.1001);(143.0,0.2002);(144.0,0.800801);(145.0,1.401401);(146.0,2.202202);(147.0,57.057057);(148.0,9.90991);(149.0,5.805806);(150.0,0.700701);(151.0,0.700701);(152.0,0.1001);(159.0,0.900901);(160.0,0.3003);(161.0,11.511512);(162.0,1.801802);(163.0,1.001001);(164.0,0.2002);(165.0,0.1001);(166.0,0.1001);(173.0,0.1001);(174.0,0.1001);(175.0,2.502503);(176.0,0.500501);(177.0,1.101101);(178.0,0.2002);(179.0,0.700701);(180.0,0.1001);(181.0,0.3003);(189.0,0.1001);(190.0,3.803804);(191.0,0.800801);(192.0,0.700701);(193.0,0.2002);(195.0,0.1001);(203.0,0.2002);(205.0,0.500501);(206.0,0.1001);(209.0,0.800801);(210.0,0.1001);(217.0,0.2002);(218.0,0.1001);(219.0,4.604605);(220.0,1.201201);(221.0,0.3003);(235.0,0.3003);(249.0,0.2002);(251.0,0.3003);(265.0,0.3003);(266.0,0.1001);(292.0,0.2002);(293.0,8.308308);(294.0,2.402402);(295.0,0.900901);(296.0,0.1001);(307.0,0.3003);(308.0,5.205205);(309.0,1.501502);(310.0,0.500501);(311.0,0.1001)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.025);(71.0,0.031);(72.0,0.127);(76.0,0.093);(77.0,0.128);(78.0,0.026);(79.0,0.031);(80.0,0.008);(81.0,0.014);(82.0,0.009);(83.0,0.051);(84.0,0.013);(85.0,0.062);(86.0,0.014);(87.0,0.043);(88.0,0.029);(89.0,0.263);(90.0,0.173);(91.0,0.272);(92.0,0.037);(93.0,0.024);(94.0,0.007);(95.0,0.019);(96.0,0.008);(97.0,0.028);(98.0,0.009);(99.0,0.019);(100.0,0.006);(101.0,0.089);(102.0,0.089);(103.0,0.101);(104.0,0.025);(105.0,0.083);(106.0,0.014);(107.0,0.015);(108.0,0.005);(109.0,0.011);(110.0,0.016);(111.0,0.009);(113.0,0.015);(114.0,0.015);(115.0,0.28);(116.0,0.069);(117.0,0.082);(118.0,0.399);(119.0,0.077);(120.0,0.022);(121.0,0.038);(122.0,0.007);(123.0,0.008);(127.0,0.009);(128.0,0.015);(129.0,0.025);(130.0,0.012);(131.0,0.12);(132.0,0.027);(133.0,0.211);(134.0,0.041);(135.0,0.34);(136.0,0.044);(137.0,0.027);(139.0,0.035);(140.0,0.005);(141.0,0.006);(142.0,0.006);(143.0,0.017);(144.0,0.051);(145.0,0.092);(146.0,0.174);(150.0,0.054);(151.0,0.056);(152.0,0.009);(153.0,0.005);(157.0,0.007);(158.0,0.004);(159.0,0.074);(160.0,0.024);(161.0,1.0);(162.0,0.154);(163.0,0.086);(164.0,0.021);(165.0,0.01);(166.0,0.014);(167.0,0.005);(171.0,0.006);(173.0,0.013);(174.0,0.01);(175.0,0.244);(176.0,0.053);(177.0,0.088);(178.0,0.017);(179.0,0.071);(180.0,0.013);(181.0,0.034);(182.0,0.007);(183.0,0.005);(185.0,0.006);(187.0,0.007);(189.0,0.018);(190.0,0.436);(191.0,0.086);(192.0,0.07);(193.0,0.018);(195.0,0.015);(201.0,0.01);(202.0,0.006);(203.0,0.023);(204.0,0.006);(205.0,0.038);(206.0,0.009);(207.0,0.01);(209.0,0.087);(210.0,0.02);(211.0,0.009);(215.0,0.006);(216.0,0.006);(217.0,0.026);(218.0,0.014);(219.0,0.514);(220.0,0.116);(221.0,0.038);(222.0,0.008);(223.0,0.006);(225.0,0.007);(233.0,0.008);(234.0,0.004);(235.0,0.034);(236.0,0.012);(237.0,0.008);(238.0,0.004);(245.0,0.004);(247.0,0.005);(249.0,0.027);(250.0,0.01);(251.0,0.037);(252.0,0.009);(253.0,0.006);(265.0,0.029);(266.0,0.011);(267.0,0.005);(292.0,0.013);(293.0,0.912);(294.0,0.26);(295.0,0.1);(296.0,0.017);(307.0,0.036);(308.0,0.707);(309.0,0.197);(310.0,0.075);(311.0,0.013)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,1.101101);(86.0,0.2002);(87.0,0.800801);(88.0,0.4004);(89.0,7.207207);(90.0,4.904905);(91.0,7.407407);(92.0,1.001001);(93.0,0.500501);(94.0,0.1001);(95.0,0.3003);(97.0,0.4004);(99.0,0.3003);(101.0,2.202202);(102.0,2.102102);(103.0,2.302302);(104.0,0.500501);(105.0,1.801802);(106.0,0.2002);(107.0,0.1001);(109.0,0.1001);(110.0,0.2002);(111.0,0.1001);(113.0,0.1001);(114.0,0.2002);(115.0,6.006006);(116.0,1.301301);(117.0,1.601602);(118.0,9.009009);(119.0,1.501502);(120.0,0.2002);(121.0,0.800801);(122.0,0.1001);(123.0,0.1001);(127.0,0.1001);(128.0,0.2002);(129.0,0.4004);(130.0,0.1001);(131.0,2.502503);(132.0,0.2002);(133.0,4.504505);(134.0,0.900901);(135.0,8.408408);(136.0,1.001001);(137.0,0.3003);(139.0,0.600601);(141.0,0.1001);(142.0,0.1001);(143.0,0.4004);(144.0,1.001001);(145.0,1.901902);(146.0,3.503504);(147.0,100.0);(148.0,16.016016);(149.0,9.109109);(150.0,1.001001);(151.0,1.201201);(159.0,1.601602);(160.0,0.3003);(161.0,19.51952);(162.0,2.902903);(163.0,1.601602);(164.0,0.3003);(165.0,0.2002);(166.0,0.1001);(167.0,0.1001);(171.0,0.1001);(173.0,0.1001);(174.0,0.2002);(175.0,3.803804);(176.0,0.900901);(177.0,1.401401);(178.0,0.1001);(179.0,0.900901);(181.0,0.3003);(187.0,0.1001);(188.0,0.1001);(189.0,0.2002);(190.0,6.006006);(191.0,0.900901);(192.0,0.900901);(193.0,0.1001);(196.0,0.1001);(202.0,0.1001);(203.0,0.1001);(204.0,0.1001);(205.0,0.500501);(208.0,0.1001);(209.0,1.001001);(210.0,0.3003);(211.0,0.2002);(212.0,0.1001);(213.0,0.1001);(217.0,0.2002);(218.0,0.2002);(219.0,6.806807);(220.0,1.401401);(221.0,0.4004);(222.0,0.1001);(233.0,0.1001);(235.0,0.3003);(243.0,0.1001);(244.0,0.1001);(246.0,0.1001);(248.0,0.1001);(249.0,0.3003);(251.0,0.4004);(252.0,0.1001);(253.0,0.1001);(255.0,0.1001);(258.0,0.1001);(265.0,0.3003);(266.0,0.2002);(277.0,0.1001);(281.0,0.1001);(292.0,0.2002);(293.0,11.811812);(294.0,3.203203);(295.0,1.101101);(296.0,0.2002);(300.0,0.1001);(302.0,0.1001);(307.0,0.4004);(308.0,6.506507);(309.0,1.801802);(310.0,0.600601);(311.0,0.1001);(312.0,0.1001);(315.0,0.1001);(316.0,0.1001);(332.0,0.1001);(369.0,0.1001);(382.0,0.1001);(390.0,0.1001);(406.0,0.1001);(426.0,0.1001);(429.0,0.1001);(438.0,0.1001);(458.0,0.1001);(477.0,0.1001);(500.0,0.1001)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,1.119692669);(39.02292522,1.441365086);(43.98927962,1.985810398);(44.99710422,4.137702218);(46.00492882,1.006770438);(49.00727602,1.707516688);(51.02292522,1.208350182);(75.02292522,1.053217198);(77.03857442,1.168046794);(89.03857442,3.425646997);(91.05422362,2.716459562);(94.04131312,1.243669835);(104.0256639,2.903602679);(105.0334885,2.60631287);(116.0256639,3.247835829);(117.0334885,4.628424894);(118.0413131,10.46982607);(119.0491377,5.569297269);(120.020578,1.233217379);(120.0569623,8.221612212);(133.0284026,1.055205034);(134.0362272,1.701947648);(135.0440518,2.536102086);(136.0518764,2.749872987);(146.0362272,6.628398304);(147.0440518,5.360939455);(148.0154921,1.034441655);(149.0233167,2.120031604);(163.0389659,3.102104119);(164.0467905,11.43769501);(165.0501894,1.178884831)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.03115062,1.627347678);(71.03115062,0.9779681529);(73.04679982,9.934805158);(74.04796012,0.8500838863);(74.05462442,1.112106154);(75.02606472,2.628675298);(75.06244902,0.865587928);(89.04171392,2.025287546);(90.04953852,0.7409025071);(175.0573631,1.459045919);(177.0730123,1.631232976);(189.0730123,0.8052622486);(191.0522772,1.338809604);(191.0886615,3.960523627);(193.1043107,1.075615589);(195.0835756,1.030202629);(203.0522772,0.7407527367);(205.0679264,0.9396075559);(207.0835756,2.850129267);(218.075751,0.8754658721);(219.0835756,6.341118452);(220.0859492,1.191885681);(221.0628405,1.673284282);(234.0706651,0.9005699364);(235.0784897,3.011696605);(236.0863143,2.058075319);(237.0941389,1.668208459);(292.0945397,1.195974103);(293.1023643,5.613929503);(294.1042961,1.472301202);(308.1258381,0.9108659376)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(39.02292522,1.377627153);(43.98927962,1.246611517);(44.99710422,2.597482239);(49.00727602,0.7066594273);(91.05422362,1.003713923);(94.04131312,0.7807256635);(104.0256639,3.134583749);(105.0334885,3.819079057);(109.0284026,0.9266925554);(116.0256639,2.718095932);(117.0334885,5.177958958);(118.0049288,0.7780997559);(118.0413131,7.868528166);(119.044701,0.7146698647);(119.0491377,7.232744295);(120.020578,1.128811453);(120.0525304,0.6580089968);(120.0569623,4.91864594);(129.0334885,0.6577709288);(133.0284026,0.9728180576);(134.0362272,1.068413954);(135.0440518,1.573672157);(136.0518764,1.726259134);(146.0362272,4.546129488);(147.0440518,2.306912321);(148.0154921,0.649380667);(149.0233167,1.330870166);(162.0311413,1.707624916);(163.0389659,1.216718272);(164.0467905,6.865956613);(165.0501894,0.7076751128)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(59.1,0.001001001);(88.5,0.001001001);(91.0,0.001001001);(118.5,0.01001001);(118.9,0.3193193193);(141.4,0.001001001);(162.2,0.001001001);(163.1,1.0)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(59.2,0.001001001);(91.1,0.001001001);(93.3,0.002002002);(106.8,0.001001001);(116.9,0.007007007);(118.5,0.019019019);(119.0,1.0);(128.2,0.001001001);(135.3,0.002002002);(163.2,0.026026026)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(65.1,0.005005005);(91.2,0.048048048);(92.8,0.0710710711);(116.9,0.1271271271);(119.0,1.0);(119.8,0.001001001);(134.7,0.002002002);(162.8,0.003003003)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(58.8,0.011011011);(65.2,0.1881881882);(89.1,0.035035035);(91.1,0.1901901902);(93.0,0.8868868869);(104.2,0.006006006);(105.8,0.011011011);(117.2,0.6106106106);(119.0,1.0)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(40.9,0.0850850851);(42.9,0.036036036);(65.3,0.3793793794);(74.7,0.022022022);(89.3,0.0980980981);(91.1,0.1691691692);(92.3,0.018018018);(93.1,1.0);(117.3,0.3343343343);(119.0,0.2812812813)
LC-MS/MS	LC-ESI-QTOF (UPLC Q-Tof Premier, Waters)	Positive	Not Available	View Spectrum	(65.0384,0.0650650651);(69.0333,0.0630630631);(77.0382,0.3953953954);(91.053,0.7197197197);(95.0488,0.2982982983);(103.0533,1.0);(121.0633,0.1161161161);(123.0423,0.9099099099);(147.0425,0.7707707708);(165.0551,0.0570570571)
LC-MS/MS	LC-ESI-QTOF (UPLC Q-Tof Premier, Waters)	Negative	Not Available	View Spectrum	(119.0501,0.4304304304);(162.8392,1.0)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(59.1,0.101895);(88.5,0.030569);(91.0,0.061137);(118.5,0.978194);(118.9,31.883024);(141.4,0.040758);(162.2,0.142653);(163.1,100.0)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(59.2,0.106883);(91.1,0.06413);(93.3,0.235143);(106.8,0.138948);(116.9,0.694741);(118.5,1.902522);(119.0,100.0);(128.2,0.042753);(135.3,0.203078);(163.2,2.640017)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(65.1,0.479435);(91.2,4.844815);(92.8,7.090588);(116.9,12.742872);(119.0,100.0);(119.8,0.126167);(134.7,0.227101);(162.8,0.302801)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(58.8,1.117318);(65.2,18.808194);(89.1,3.538175);(91.1,18.994413);(93.0,88.640596);(104.2,0.558659);(105.8,1.117318);(117.2,61.080074);(119.0,100.0)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(40.9,8.482143);(42.9,3.571429);(65.3,37.946429);(74.7,2.232143);(89.3,9.821429);(91.1,16.964286);(92.3,1.785714);(93.1,100.0);(117.3,33.482143);(119.0,28.125)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(119.0501,43.081395);(162.8392,100.0)
LC-MS/MS	Linear Ion Trap	negative	Not Available	View Spectrum	(118.988981,100.0)
LC-MS/MS	Linear Ion Trap	negative	Not Available	View Spectrum	(118.988601,100.0)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(65.0384,6.470007);(69.0333,6.328279);(77.0382,39.551747);(91.053,72.017139);(95.0488,29.792353);(103.0533,100.0);(121.0633,11.654581);(123.0423,91.001978);(147.0425,77.125906);(165.0551,5.731707)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(91.05677,2.53);(93.0375,4.98);(117.03386,37.16);(119.05124,100.0)
LC-MS/MS	LC-ESI-UNKNOWN	Negative	medium	View Spectrum	(65.1,0.00500501);(91.2,0.04804805);(92.8,0.07107107);(116.9,0.12712713);(119.0,1.0);(119.8,0.001001);(134.7,0.002002);(162.8,0.003003)
LC-MS/MS	LC-ESI-UNKNOWN	Negative	high	View Spectrum	(65.3,0.37937938);(74.7,0.02202202);(89.3,0.0980981);(91.1,0.16916917);(92.3,0.01801802);(93.1,1.0);(117.3,0.33433433);(119.0,0.28128128)
LC-MS/MS	LC-ESI-UNKNOWN	Negative	high	View Spectrum	(58.8,0.01101101);(65.2,0.18818819);(89.1,0.03503504);(91.1,0.19019019);(93.0,0.88688689);(104.2,0.00600601);(105.8,0.01101101);(117.2,0.61061061);(119.0,1.0)
LC-MS/MS	LC-ESI-UNKNOWN	Negative	low	View Spectrum	(59.1,0.001001);(88.5,0.001001);(91.0,0.001001);(118.5,0.01001001);(118.9,0.31931932);(141.4,0.001001);(162.2,0.001001);(163.1,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(65.0384,0.06506507);(69.0333,0.06306306);(77.0382,0.3953954);(91.053,0.71971972);(95.0488,0.2982983);(103.0533,1.0);(121.0633,0.11611612);(123.0423,0.90990991);(147.0425,0.77077077);(165.0551,0.05705706)
LC-MS/MS	LC-ESI-QFT	Negative	medium	View Spectrum	(50.009195,0.00002014);(50.964236,0.00002902);(51.10759,0.0000242);(51.568349,0.00002093);(52.406083,0.00002503);(52.504324,0.00002106);(53.569888,0.0000281);(53.914471,0.00003302);(54.183662,0.00002568);(54.446643,0.00002168);(55.20072,0.0000213);(55.537103,0.00003374);(55.760831,0.00001903);(55.980042,0.00002886);(56.212993,0.0000346);(56.372631,0.00001801);(56.822426,0.00003241);(56.856595,0.00002321);(57.297498,0.00003236);(57.322089,0.00002095);(57.360341,0.00002833);(58.340907,0.00002122);(59.841569,0.00001776);(61.298185,0.000022);(61.864892,0.00002916);(61.946674,0.00001963);(61.987011,0.00062341);(63.109348,0.00003335);(63.900841,0.00001971);(65.593186,0.00002152);(65.736582,0.00002466);(67.779913,0.00003459);(68.679958,0.00003052);(69.149893,0.000025);(69.211097,0.0000404);(69.294305,0.00002707);(69.719056,0.0000311);(69.922878,0.00002956);(71.769969,0.00002983);(71.995489,0.00002645);(74.158205,0.00002051);(74.173658,0.00002393);(74.989569,0.00003237);(77.977093,0.00002873);(78.431574,0.00002218);(78.984592,0.0001397);(80.093591,0.00002675);(80.67156,0.00003233);(80.951671,0.00003136);(81.271325,0.00003263);(81.94534,0.0000236);(82.32351,0.00002696);(82.393725,0.00001796);(84.43898,0.00002991);(85.129885,0.00001796);(85.212915,0.00002661);(85.339391,0.00002052);(85.454173,0.00002221);(86.388089,0.00002215);(87.435383,0.00003545);(88.42047,0.00002351);(88.688912,0.00002688);(90.243317,0.00002948);(91.054004,0.00042596);(93.033218,0.000479);(95.655874,0.00002829);(96.389657,0.00002888);(98.589651,0.00001802);(98.651774,0.00002784);(99.924601,0.00020725);(100.209014,0.00002958);(100.245734,0.00003146);(101.005043,0.00003134);(102.039199,0.00002696);(103.286287,0.00002042);(104.591061,0.00002822);(109.596752,0.00002412);(110.252536,0.0000297);(110.430601,0.00002359);(110.549645,0.00002146);(111.035181,0.00002974);(111.5366,0.00002548);(112.236962,0.00003042);(115.861523,0.00004248);(115.919742,0.00025653);(116.92719,0.00010586);(117.033228,0.00241426);(117.927405,0.00006692);(118.041049,0.0000619);(118.637524,0.00002093);(118.692478,0.00009484);(119.041156,0.00410421);(119.048971,1.0);(119.407027,0.00008589);(120.052318,0.08023384);(121.05556,0.0005604);(122.24723,0.00003613);(124.8911,0.00003535);(128.709517,0.00003148);(129.374366,0.00001893);(146.237852,0.00003358);(149.008375,0.00316844);(155.431746,0.00003523);(155.735111,0.00003433);(160.665041,0.00002191);(161.912707,0.00003711);(162.839255,0.00002215);(163.038999,0.05077743);(164.001281,0.0000267);(164.042429,0.00450172);(165.039895,0.00117217);(167.891991,0.00002496)
LC-MS/MS	LC-ESI-QFT	Positive	medium	View Spectrum	(50.158994,0.00006054);(50.655941,0.00003897);(50.725686,0.00005514);(51.457989,0.00005831);(52.073769,0.00003911);(52.110878,0.00008442);(52.696475,0.00006748);(53.363092,0.0000777);(53.428038,0.00006816);(53.439999,0.00006246);(53.964113,0.00004672);(54.102149,0.00003179);(54.206079,0.00004607);(54.231831,0.00007885);(54.445438,0.00006049);(54.448911,0.00003284);(54.599097,0.00005667);(54.938314,0.00076931);(55.018765,0.00006198);(55.055021,0.00081075);(55.93517,0.00697257);(56.050318,0.00101187);(56.302205,0.00005002);(56.459493,0.00007601);(56.577951,0.00010669);(56.94306,0.0025598);(56.965581,0.00172319);(57.070707,0.00109859);(57.935606,0.00039709);(57.963494,0.00005093);(57.96495,0.00007374);(58.065972,0.00151285);(59.049936,0.00345883);(59.261782,0.00007995);(59.387698,0.00003498);(59.632527,0.00003514);(60.045187,0.00163265);(61.01142,0.03546873);(61.478366,0.00007018);(61.731522,0.00006078);(62.014793,0.0001502);(62.019232,0.00884817);(62.98254,0.00083869);(62.990671,0.01108428);(62.992437,0.00013848);(63.00723,0.00094711);(63.027011,0.000189);(63.998389,0.00012992);(64.015016,0.00088208);(64.986469,0.00112332);(66.059912,0.00005632);(66.145871,0.00005773);(66.174602,0.00006364);(66.486135,0.00003509);(67.054989,0.00268778);(68.963234,0.00042333);(69.034414,0.00005152);(69.070564,0.00059561);(69.964937,0.00005352);(70.004614,0.00007938);(70.006664,0.00256593);(70.06609,0.00011732);(70.942552,0.00020636);(70.958576,0.01457521);(71.408372,0.00005623);(71.930011,0.0064951);(71.940997,0.00055711);(72.937812,0.01626805);(73.065404,0.00006314);(73.938248,0.00006146);(73.945663,0.00058125);(74.024377,0.00331564);(74.060733,0.00068851);(74.368268,0.00005913);(74.918753,0.000026);(74.953533,0.00147321);(75.026962,0.00059546);(75.17172,0.00007361);(75.946066,0.00028982);(76.016399,0.00006401);(76.076425,0.00007053);(76.920664,0.00005156);(77.006235,0.00044839);(78.01403,0.03532917);(79.013484,0.00010434);(79.0176,0.00147903);(79.02185,0.04413952);(79.054928,0.00240749);(79.829965,0.00007327);(80.009772,0.00507748);(80.021372,0.0002396);(80.025231,0.00123468);(80.050172,0.00073413);(80.620888,0.00002543);(80.656312,0.00008058);(80.948527,0.00267854);(81.01749,0.00512584);(81.034125,0.00056265);(81.070517,0.00691963);(82.065909,0.00020134);(82.073898,0.00009554);(82.63986,0.00003499);(82.923032,0.00025671);(83.049762,0.00012584);(83.086221,0.00068903);(84.029154,0.01180955);(84.081399,0.00020882);(84.960266,0.00015014);(84.972232,0.00005418);(85.025293,0.00020582);(85.029964,1.0);(85.065359,0.00013146);(85.911579,0.00012836);(86.025011,0.01008503);(86.029408,0.02123644);(86.033343,0.05926757);(86.097005,0.00087215);(86.531044,0.00004821);(86.661678,0.00005269);(86.734539,0.00004512);(86.953384,0.00093044);(86.97376,0.00004927);(87.025752,0.13073863);(87.03405,0.00486952);(87.044635,0.00204098);(87.904149,0.00010674);(87.907025,0.00847759);(87.921497,0.00004893);(88.029122,0.00274453);(88.076458,0.00096508);(88.914906,0.0004906);(88.952996,0.00065056);(88.969004,0.00820251);(89.060247,0.00339702);(89.940402,0.01107384);(89.951154,0.00006763);(90.063716,0.00003282);(90.727308,0.00007269);(90.948258,0.03402628);(91.054828,0.00169811);(91.16777,0.00004763);(91.94872,0.00016064);(93.070336,0.00377196);(93.956429,0.00049076);(94.026878,0.00006217);(94.978423,0.00005572);(95.049607,0.00227859);(95.086073,0.00602201);(95.56445,0.00003065);(96.089667,0.00006858);(96.094405,0.00003008);(96.594492,0.00008073);(97.04023,0.00092736);(97.065314,0.00051126);(97.175801,0.00007652);(98.975814,0.00445435);(99.979204,0.00004302);(100.094426,0.00005653);(100.754191,0.00008652);(101.003838,0.00010336);(101.096549,0.00007118);(101.950297,0.00113038);(102.039539,0.00195827);(102.055577,0.00059739);(102.091799,0.00516018);(102.915116,0.00190234);(102.930403,0.00008462);(102.948164,0.00241524);(102.968824,0.00031966);(102.984534,0.00134158);(103.040403,0.20501847);(103.054651,0.00070032);(103.075788,0.00115748);(103.730477,0.00010184);(103.922215,0.00006515);(103.95572,0.00003286);(104.035439,0.00199475);(104.039789,0.00453927);(104.043783,0.0124648);(104.047127,0.00025666);(104.910004,0.00015785);(104.930708,0.00312587);(104.963788,0.01191474);(105.036287,0.02643874);(105.044705,0.00129725);(105.070302,0.00185674);(105.864667,0.00007223);(105.917439,0.01008119);(105.935146,0.00051107);(105.967656,0.00007303);(105.971763,0.00061045);(106.050265,0.00042388);(106.065614,0.00243074);(106.862427,0.00003765);(106.925368,0.00328007);(106.979395,0.00055697);(107.000318,0.0025307);(107.04952,0.00303615);(107.070524,0.00020242);(107.085906,0.00710264);(107.730125,0.00004942);(107.913251,0.00007917);(107.950811,0.0078187);(107.967535,0.00008739);(107.971968,0.00051267);(107.979003,0.00010022);(108.081069,0.0001666);(108.493851,0.00012962);(108.958628,0.00843355);(109.065175,0.00165815);(109.101576,0.00232673);(110.060501,0.00009108);(111.020446,0.000033);(113.92516,0.0000735);(114.091664,0.00052116);(114.986466,0.00247737);(115.984221,0.00023903);(116.005584,0.0093798);(116.053513,0.00010659);(116.909544,0.00128732);(116.986212,0.00493603);(117.055982,0.0086966);(117.070211,0.00005614);(117.455617,0.00006578);(117.484399,0.00018046);(117.917333,0.002538);(117.982643,0.0005344);(117.989749,0.00009316);(118.059368,0.00011887);(118.065179,0.00004526);(118.086597,0.00635925);(118.925168,0.00978666);(118.942847,0.00511946);(118.979175,0.00016532);(118.990033,0.00003806);(119.019176,0.00132017);(119.049203,0.00522122);(119.08582,0.00221728);(119.932879,0.00032903);(119.960729,0.00044503);(120.003426,0.00166894);(120.08108,0.08806469);(120.102227,0.01251303);(120.343623,0.00008292);(120.925628,0.0015143);(120.940768,0.00384886);(120.9584,0.00034451);(120.978823,0.00005332);(120.995063,0.00009796);(121.016915,0.0000994);(121.065031,0.00152976);(121.084377,0.00197345);(121.101393,0.00641305);(121.105778,0.00028957);(121.759254,0.00005616);(122.060141,0.00020106);(122.081337,0.0000919);(122.096776,0.00036079);(122.104647,0.0001512);(122.921217,0.00009816);(122.941153,0.02548876);(122.974197,0.00516799);(123.013414,0.00066921);(123.039364,0.00014014);(123.04432,0.02000361);(123.080717,0.00276841);(123.117197,0.00044161);(123.493508,0.00010454);(123.643694,0.00004566);(123.927862,0.00358131);(123.945547,0.00038241);(123.991604,0.00357941);(124.039404,0.00004158);(124.047707,0.00057876);(124.075975,0.00059105);(124.11238,0.00078159);(124.93616,0.00859584);(124.991354,0.00063038);(125.010868,0.00036806);(125.096535,0.00006825);(125.490768,0.00046092);(125.961214,0.00828354);(125.989581,0.01515159);(126.056211,0.00452924);(126.489781,0.00328392);(126.532557,0.00013422);(126.987966,0.00805594);(127.9879,0.00096782);(128.051991,0.00011502);(130.06541,0.00122567);(131.001258,0.00010168);(131.04941,0.00316516);(131.070303,0.000043);(131.085499,0.00019729);(131.974389,0.00026097);(132.044472,0.00120207);(132.080892,0.00584365);(132.101469,0.00005105);(132.958213,0.00250959);(132.99747,0.00051318);(133.03472,0.00029175);(133.084276,0.00061974);(133.101257,0.00056672);(133.4965,0.00004725);(133.912013,0.00065971);(133.948468,0.00968603);(133.959313,0.01178543);(133.964666,0.00012308);(133.996013,0.00032427);(134.060113,0.00155919);(134.919875,0.00330844);(134.944305,0.0001047);(134.956255,0.17663578);(134.97885,0.00148038);(134.989376,0.00175788);(134.996245,0.00567018);(135.117014,0.00130858);(135.384624,0.00003732);(135.496075,0.00008714);(135.927773,0.00543661);(135.956292,0.00330805);(135.960152,0.00050261);(135.993109,0.00072627);(136.000048,0.00003495);(136.061808,0.00167129);(136.076008,0.00004117);(136.311229,0.00003444);(136.935528,0.00593092);(136.951974,0.00548442);(136.957345,0.00110619);(136.989896,0.0001743);(137.001601,0.00011502);(137.011798,0.00210055);(137.029719,0.00023393);(137.059778,0.00010406);(137.096171,0.00083963);(137.47622,0.0011465);(137.928422,0.0000748);(137.943575,0.0000538);(137.970895,0.00047011);(138.014382,0.00003586);(138.091158,0.00009559);(138.49562,0.00015616);(138.915688,0.0002874);(138.935815,0.00126783);(138.951334,0.00333298);(138.989024,0.00003928);(139.00918,0.00050584);(139.112172,0.00003137);(139.123015,0.00048815);(139.923415,0.00042271);(140.951589,0.00335667);(140.984964,0.00007542);(141.938194,0.00034687);(142.946747,0.00015778);(144.98796,0.00267472);(144.994018,0.00009843);(145.101136,0.00011459);(146.00695,0.00032089);(146.060108,0.00082075);(146.09603,0.00005048);(146.481526,0.00026814);(146.974819,0.00109728);(146.985709,0.00121574);(147.04415,0.0070062);(147.080378,0.00060449);(147.116912,0.003459);(147.485295,0.00036792);(147.983987,0.00112132);(148.047557,0.00014987);(148.075803,0.00446989);(148.11197,0.00099531);(148.119954,0.00010192);(148.479302,0.00098941);(148.935448,0.00043875);(148.955955,0.00287456);(148.971935,0.01024943);(148.978324,0.00111491);(149.012432,0.00021299);(149.04473,0.00007375);(149.059892,0.00192467);(149.096209,0.00153705);(149.477881,0.00022723);(149.943143,0.0000987);(149.95437,0.00261479);(149.97187,0.00005351);(150.951138,0.20794169);(150.968954,0.00336856);(150.984037,0.00019381);(151.027328,0.00042894);(151.922615,0.00246899);(151.951735,0.00454627);(151.959215,0.00867506);(151.969993,0.00257236);(151.998924,0.00223585);(152.070434,0.00004757);(152.930605,0.0013546);(152.951906,0.02829243);(152.966771,0.09500816);(152.989413,0.00213285);(152.999511,0.00007303);(153.006949,0.00033543);(153.938584,0.00376864);(153.948964,0.00005304);(153.959455,0.00562501);(153.966709,0.00182893);(154.947074,0.00602556);(154.967599,0.00697561);(155.022433,0.00095879);(155.936871,0.00004535);(155.947723,0.00028513);(155.954855,0.01052177);(155.991097,0.00202293);(156.491255,0.0007471);(156.945538,0.00276435);(156.9895,0.00243623);(157.019261,0.00003914);(157.489355,0.00006551);(157.524148,0.00011457);(157.952133,0.00269785);(159.952001,0.00011503);(162.951177,0.00102381);(162.985827,0.00008817);(163.043575,0.00401701);(163.050648,0.00021977);(163.059052,0.00186718);(163.075458,0.00077755);(163.086748,0.00061259);(163.111636,0.00377085);(163.123045,0.02278675);(163.148097,0.00995213);(163.998954,0.00256926);(164.029465,0.00092148);(164.046412,0.00073397);(164.05717,0.00026701);(164.070711,0.00595674);(164.07842,0.00004657);(164.083586,0.0002197);(164.09231,0.00977109);(164.107279,0.02896836);(164.128185,0.20987456);(164.143592,0.00823877);(164.151316,0.00100569);(164.920621,0.0014231);(164.951564,0.00021608);(164.966823,0.02075707);(164.984444,0.00200995);(164.999711,0.0010447);(165.012948,0.00007124);(165.028752,0.00216909);(165.039342,0.00197609);(165.048042,0.00139223);(165.054872,0.00228252);(165.065814,0.00044458);(165.077115,0.00110762);(165.090763,0.0023625);(165.10255,0.0030951);(165.110638,0.00317269);(165.127509,0.00611748);(165.131996,0.01063023);(165.139309,0.00096883);(165.146216,0.00033048);(165.163822,0.00047299);(165.938129,0.0003461);(165.970873,0.00018409);(165.987444,0.00008052);(165.996191,0.00104059);(166.051053,0.00046718);(166.061416,0.00004052);(166.072792,0.00141294);(166.086214,0.02467519);(166.095294,0.00008633);(166.107502,0.03459396);(166.122742,0.02754669);(166.13137,0.002226);(166.159228,0.00279228);(166.921999,0.00198078);(166.946227,0.00329293);(166.966837,0.00224655);(166.98269,0.00781715);(166.999914,0.00036845);(167.055572,0.00148533);(167.079849,0.00126341);(167.08974,0.00013272);(167.106667,0.00079918);(167.109621,0.00072782);(167.118014,0.01546932);(167.125837,0.00054919);(167.142454,0.00005961);(167.154612,0.00045932);(167.953859,0.00108866);(167.965227,0.00039228);(167.986598,0.00007682);(168.92529,0.00018782);(168.961676,0.06805695);(169.037461,0.00007006);(169.909024,0.00123022);(169.933198,0.00366883);(169.962395,0.00139352);(170.009677,0.00067777)
LC-MS/MS	LC-ESI-QFT	Negative	medium	View Spectrum	(50.314846,0.00004158);(50.578346,0.00002402);(50.607916,0.00003967);(50.934633,0.00005309);(51.5612,0.00004725);(51.768121,0.00002562);(51.811535,0.00005131);(52.038589,0.0001097);(52.737236,0.00004048);(52.786717,0.00004576);(52.857838,0.00004634);(54.025308,0.0000382);(54.190528,0.00004646);(54.940554,0.00005233);(54.951715,0.0000488);(55.385701,0.00004146);(55.575402,0.00004139);(55.592312,0.00003846);(56.197213,0.00004091);(56.558522,0.00005004);(57.140507,0.00005078);(58.578573,0.00004224);(58.67946,0.00002334);(59.149487,0.00003683);(59.314018,0.00006001);(60.708606,0.00005007);(60.837286,0.00005473);(61.484731,0.00006374);(61.818072,0.00004615);(61.89705,0.00002475);(61.987028,0.00026815);(62.811064,0.00004549);(64.497323,0.00003797);(65.223666,0.00003988);(66.638047,0.00002545);(67.367983,0.00003832);(67.450537,0.00005248);(68.408144,0.00004288);(70.311631,0.00004763);(71.353152,0.00006272);(71.510113,0.00004101);(71.906635,0.00004698);(72.062739,0.00002322);(72.065114,0.00002975);(72.80477,0.00004677);(74.76813,0.00004553);(77.654174,0.00004273);(77.813311,0.00004991);(78.135497,0.00005661);(78.717013,0.00005186);(78.984611,0.00011485);(79.212698,0.00006356);(79.935203,0.0000486);(80.669773,0.00004079);(82.102162,0.00005707);(84.325792,0.00004803);(84.752514,0.00003895);(84.968057,0.00005753);(86.838162,0.00004923);(86.849828,0.00002531);(88.51922,0.00006);(88.55455,0.00004898);(89.244382,0.00005872);(89.489806,0.00003657);(90.348218,0.00004533);(91.054056,0.00089983);(91.176252,0.00005138);(93.033223,0.00086972);(93.28761,0.00004941);(97.090538,0.00005822);(97.675203,0.00004254);(98.57071,0.00004233);(99.92457,0.0002199);(100.768765,0.00004856);(101.094288,0.00004838);(102.705851,0.00004097);(103.886062,0.00004373);(105.160412,0.00004425);(106.38153,0.00004914);(107.11267,0.00004496);(107.252298,0.00004366);(108.05235,0.00004109);(112.796358,0.00003862);(114.834109,0.00005484);(115.919379,0.00011942);(116.92692,0.00004764);(117.033342,0.00436303);(117.825183,0.00004409);(118.036614,0.00005885);(118.041191,0.00004316);(118.693413,0.00059349);(119.024515,0.00201932);(119.030658,0.00008402);(119.041178,0.00351816);(119.048985,1.0);(119.073079,0.00271954);(119.079016,0.00003215);(119.406329,0.00054058);(120.052319,0.0792201);(120.059439,0.00006312);(120.305599,0.00004035);(121.055787,0.00044694);(126.856926,0.00004961);(129.794686,0.00005051);(130.179341,0.00004972);(130.500553,0.0000375);(133.694829,0.00004668);(134.264989,0.00004251);(134.388689,0.00004684);(134.887058,0.00002605);(135.733575,0.00005111);(141.88159,0.00004962);(148.024383,0.00005345);(149.002385,0.00007306);(149.008442,0.0027243);(151.130838,0.00005521);(153.935466,0.00005399);(154.895753,0.00005523);(157.339225,0.00004669);(158.66413,0.00004911);(161.35324,0.00004809);(163.039031,0.02547509);(164.042334,0.00251019);(165.039991,0.00025293);(166.507018,0.00005533);(167.41622,0.00004691)
LC-MS/MS	LC-ESI-QFT	Negative	high	View Spectrum	(50.422693,0.00004517);(51.109941,0.00002668);(51.517867,0.00004548);(51.996655,0.00004836);(52.201343,0.00004776);(52.634379,0.00004147);(52.977351,0.00004159);(53.18499,0.00004658);(53.391339,0.00004327);(53.447919,0.00004462);(53.546904,0.00004906);(54.069245,0.00004776);(54.541876,0.00004857);(55.857201,0.00005264);(56.524036,0.00004593);(58.869901,0.00005331);(59.077214,0.000041);(59.111456,0.00004169);(59.172487,0.0000533);(59.318091,0.00003723);(59.644995,0.00004258);(59.800887,0.00003831);(60.124098,0.00004386);(60.73384,0.00003281);(61.347796,0.00003743);(61.986959,0.00066746);(62.017486,0.00013436);(62.338838,0.00002797);(62.91523,0.00004214);(63.375075,0.00003488);(63.961158,0.00002873);(64.009265,0.00002895);(65.038296,0.00018934);(66.542577,0.00004067);(66.678301,0.00004371);(67.46605,0.00002788);(67.821756,0.00003683);(68.167003,0.0000461);(69.871102,0.00004434);(71.404829,0.00005062);(71.503519,0.00005585);(71.624646,0.00002483);(73.596237,0.00004925);(74.989404,0.00009015);(77.179569,0.00003829);(77.184408,0.0000486);(77.641119,0.00005812);(78.351883,0.00002748);(78.550803,0.00005277);(78.984679,0.00011123);(79.010204,0.00004928);(79.266893,0.00004981);(80.211819,0.00004834);(80.584341,0.00005107);(81.051088,0.00002895);(81.748566,0.00005122);(82.507369,0.00005626);(84.152742,0.00005592);(85.22409,0.00003105);(85.437379,0.00002836);(86.1403,0.00002652);(86.600963,0.00005108);(86.779977,0.00003658);(87.909738,0.00005012);(89.132747,0.0000356);(89.833481,0.00004126);(90.020707,0.00004314);(90.458518,0.00007068);(91.053996,0.00530152);(92.057165,0.00011982);(92.684482,0.00004198);(93.033213,0.00499223);(93.218104,0.00004328);(94.203737,0.00004089);(94.35165,0.00005061);(94.86495,0.00004654);(96.273968,0.00004577);(99.924502,0.00013143);(101.249572,0.00006057);(102.28547,0.00005636);(102.666968,0.00005028);(104.739491,0.000039);(105.30875,0.00005098);(106.124135,0.00004459);(106.915609,0.00004593);(109.691061,0.00003855);(111.727116,0.00005172);(111.932013,0.00004854);(112.526344,0.00002717);(115.721775,0.00004912);(115.919489,0.00024531);(116.927125,0.00009942);(116.94031,0.00004639);(117.033381,0.01579349);(117.207085,0.00004102);(117.927319,0.00013175);(118.036803,0.00095295);(118.041167,0.0000674);(118.692064,0.00054022);(119.024926,0.00280194);(119.030803,0.00015008);(119.041172,0.00378228);(119.04898,1.0);(119.073326,0.00194794);(119.407454,0.0005272);(119.538285,0.00004307);(120.02905,0.00004364);(120.052309,0.08043399);(120.564422,0.00004241);(121.055767,0.00056854);(121.553403,0.00004808);(121.662308,0.00004547);(123.446991,0.00004755);(123.620168,0.00005067);(125.338879,0.0000494);(125.454753,0.00005189);(125.920282,0.00005267);(129.178889,0.00005233);(133.534789,0.00006012);(143.215668,0.00005385);(144.47376,0.00004793);(145.911682,0.0000611);(147.589366,0.00005265);(149.008449,0.00408763);(162.768081,0.00003875);(163.039018,0.00471666)
LC-MS/MS	LC-ESI-QFT	Positive	medium	View Spectrum	(50.12719,0.00006358);(50.184059,0.00010332);(50.234454,0.00006165);(50.586224,0.00011634);(50.680596,0.00010341);(50.684582,0.00009531);(51.879514,0.00019424);(52.819694,0.00005513);(53.16061,0.00009037);(53.375586,0.0000665);(53.869117,0.00010427);(54.593065,0.0000561);(54.637086,0.00005792);(54.938312,0.0007884);(55.055019,0.00094408);(55.465353,0.00006802);(55.528488,0.00007942);(55.935174,0.00955705);(55.94305,0.00009989);(56.050281,0.00158615);(56.243259,0.00009041);(56.943021,0.00460028);(56.965575,0.00300012);(57.034274,0.00013837);(57.070628,0.00104702);(57.935641,0.00080738);(58.065897,0.00435127);(58.846236,0.00010657);(59.049911,0.00373734);(59.890502,0.00010089);(59.931064,0.00015064);(60.045214,0.00182124);(60.583784,0.0000606);(61.01141,0.04750426);(61.258845,0.00012107);(61.377575,0.00007347);(61.912978,0.00006852);(62.019232,0.01355009);(62.651019,0.00012646);(62.982532,0.00101024);(62.987649,0.00010558);(62.990667,0.01542101);(63.007178,0.00136807);(63.022546,0.00008223);(63.027451,0.00007147);(63.421926,0.00011768);(63.998485,0.0003466);(64.015009,0.00156264);(64.986455,0.00139498);(65.433708,0.00011701);(65.983651,0.00010645);(66.270076,0.00009972);(67.054988,0.00329262);(67.411111,0.00006228);(68.313014,0.00009977);(68.963384,0.00018673);(69.070578,0.00100513);(69.398019,0.00010598);(69.448024,0.00009798);(69.760691,0.0001069);(70.006614,0.00230484);(70.146094,0.00007181);(70.95857,0.02041809);(71.049834,0.00007894);(71.930019,0.00788487);(71.940935,0.00053447);(72.937815,0.02086745);(73.029121,0.00022427);(73.16072,0.0000684);(73.168769,0.0000551);(73.706037,0.00010449);(73.73862,0.00006379);(73.945627,0.00045695);(74.024347,0.00335183);(74.060719,0.00209134);(74.193755,0.00007629);(74.208722,0.00010676);(74.429488,0.00010456);(74.953548,0.00122649);(75.026891,0.000111);(75.645754,0.00012387);(75.658118,0.00009973);(75.946037,0.00032859);(76.076537,0.0000776);(76.581606,0.00011844);(77.006169,0.00026324);(77.493627,0.00011599);(77.941597,0.00011995);(77.957933,0.00010362);(78.014028,0.03827461);(78.258476,0.00005472);(78.956145,0.0000833);(79.01757,0.00124043);(79.021837,0.05611237);(79.054933,0.00353282);(80.009805,0.00551059);(80.021231,0.00008585);(80.025248,0.00050299);(80.050135,0.00087961);(80.948523,0.00246901);(81.01761,0.00499222);(81.034107,0.00030035);(81.070491,0.00861184);(81.346265,0.00009782);(81.613198,0.00012165);(82.065692,0.00028297);(82.924014,0.00026071);(82.945564,0.00009904);(83.08618,0.00100627);(83.761153,0.0000717);(84.029147,0.01261124);(84.081357,0.00043416);(84.656181,0.00006871);(84.813336,0.00013992);(84.930676,0.00010663);(84.960133,0.00006679);(84.972391,0.00010632);(85.025283,0.00171363);(85.029957,1.0);(85.245074,0.00019008);(85.457551,0.00010105);(85.485953,0.0000977);(85.911775,0.00022451);(86.024994,0.01010804);(86.029389,0.02131943);(86.033321,0.06059797);(86.035884,0.00255596);(86.096968,0.00085237);(86.137734,0.0000602);(86.953378,0.00030541);(86.973648,0.00009448);(87.025741,0.13119512);(87.034048,0.00602545);(87.0446,0.00178431);(87.907005,0.0095549);(88.029121,0.00220437);(88.076375,0.00111026);(88.914862,0.00104769);(88.952986,0.00083518);(88.968999,0.01137572);(89.060294,0.00226729);(89.940401,0.00949167);(90.948245,0.0416368);(91.054761,0.00238889);(91.948525,0.00020599);(93.070381,0.00479614);(93.956337,0.00061608);(94.026978,0.00011765);(94.70922,0.00010679);(94.973479,0.00012575);(95.049578,0.00367697);(95.086019,0.00665776);(96.081271,0.00024164);(96.652692,0.00011012);(97.040077,0.00053925);(97.065352,0.00073911);(97.65163,0.00010164);(97.663372,0.00013676);(98.975834,0.00480261);(99.171887,0.00010727);(99.488949,0.00009523);(100.751021,0.00008034);(101.881712,0.00006031);(101.950295,0.00072996);(102.039488,0.00169951);(102.055671,0.00027014);(102.079184,0.00006729);(102.091769,0.01197898);(102.915098,0.00186131);(102.948121,0.00212698);(102.969009,0.00034536);(102.984491,0.00123867);(103.04038,0.20562327);(103.054599,0.00155403);(103.075731,0.00024381);(104.035419,0.00193417);(104.0398,0.0040581);(104.043738,0.0132466);(104.047223,0.00029781);(104.133628,0.00006979);(104.4396,0.00012054);(104.930725,0.0030888);(104.96376,0.01476688);(105.036328,0.02600826);(105.044578,0.00117528);(105.070297,0.00219966);(105.917376,0.00889449);(105.935421,0.00020889);(105.971678,0.00054168);(106.050271,0.00065678);(106.065511,0.00221083);(106.925291,0.00377894);(106.96315,0.00008776);(106.979334,0.00066626);(107.000272,0.00302174);(107.049525,0.00432901);(107.085933,0.00856211);(107.950796,0.00894778);(107.972086,0.00044946);(108.080978,0.00006632);(108.49381,0.00077242);(108.9586,0.01039423);(109.065228,0.00217762);(109.101532,0.00236689);(109.493708,0.00011606);(110.105318,0.00010929);(110.824092,0.00012484);(114.091778,0.00007765);(114.986511,0.00278062);(115.98417,0.0001393);(116.005576,0.01036604);(116.05281,0.00015133);(116.909524,0.00091048);(116.986198,0.00649051);(117.055921,0.00890679);(117.425021,0.00011686);(117.483866,0.00010527);(117.917247,0.00113918);(117.98267,0.00109905);(117.989472,0.0001124);(118.059246,0.00008157);(118.065245,0.0000794);(118.086542,0.01077035);(118.925137,0.01101578);(118.942846,0.00537875);(118.982949,0.00007735);(119.019204,0.00270686);(119.049303,0.00578209);(119.085812,0.00331194);(119.089986,0.00009049);(119.602097,0.00012044);(119.932818,0.0000877);(119.960687,0.00030427);(120.003377,0.00097037);(120.020283,0.00011648);(120.081048,0.10024834);(120.1022,0.02488793);(120.925552,0.00226478);(120.940742,0.00652723);(120.95868,0.00028165);(121.016625,0.000501);(121.064985,0.00114247);(121.084308,0.00217896);(121.101387,0.00734542);(121.105744,0.00044047);(122.060198,0.00024637);(122.081689,0.00013805);(122.096533,0.00078687);(122.936083,0.00011205);(122.941119,0.02681794);(122.974092,0.00669795);(122.993765,0.00006812);(123.013226,0.00038836);(123.044293,0.02111786);(123.080712,0.00268334);(123.108013,0.00005974);(123.117014,0.00036345);(123.493868,0.00013147);(123.928003,0.00257157);(123.945841,0.00025064);(123.991626,0.00324658);(124.047486,0.00088414);(124.075937,0.00077403);(124.112143,0.00047425);(124.936054,0.01015168);(124.99156,0.0005726);(125.010722,0.00027327);(125.096367,0.00009146);(125.490765,0.00033002);(125.961229,0.00917314);(125.989546,0.014759);(126.056161,0.00422781);(126.489725,0.00303897);(126.988071,0.007938);(127.059122,0.00011049);(127.98787,0.00028675);(128.051702,0.00021502);(130.065194,0.00323356);(131.049333,0.003407);(131.085626,0.00011183);(131.974239,0.00031249);(132.044425,0.00147033);(132.080896,0.00847373);(132.958275,0.00242391);(132.99716,0.00069485);(133.034449,0.00011383);(133.084136,0.00065107);(133.101199,0.00091833);(133.49706,0.00009202);(133.912151,0.00021591);(133.948438,0.00788751);(133.959342,0.01205553);(133.996107,0.00032763);(134.060102,0.00227743);(134.919855,0.00281307);(134.956232,0.18114816);(134.978714,0.00125101);(134.989611,0.00060057);(134.996456,0.00700571);(135.117171,0.00036905);(135.49974,0.0001317);(135.927671,0.00431638);(135.955996,0.00262411);(135.959986,0.0005076);(135.993322,0.00034102);(136.000654,0.00009476);(136.061651,0.00200766);(136.07573,0.00007519);(136.935531,0.00697395);(136.952031,0.00628779);(136.957821,0.00024901);(137.011734,0.00278065);(137.02953,0.00022374);(137.096295,0.00111369);(137.476252,0.00029103);(137.927867,0.00018415);(137.935698,0.00006888);(137.943882,0.0002376);(137.970911,0.00049513);(138.915894,0.00028199);(138.936018,0.00035744);(138.951204,0.00567768);(139.009095,0.00037946);(139.122891,0.00074476);(139.923338,0.00070523);(140.95159,0.00438382);(142.946495,0.00033607);(144.987805,0.00042483);(146.060128,0.00089006);(146.481279,0.00012019);(146.974554,0.00012646);(147.044024,0.00553861);(147.080442,0.00020201);(147.116893,0.00323491);(148.07579,0.0057011);(148.112106,0.00095551);(148.144317,0.00007489);(148.935527,0.00012613);(148.955907,0.0023802);(148.971925,0.00855262);(148.97788,0.0005672);(149.012057,0.00032833);(149.045267,0.00039266);(149.059825,0.0006314);(149.095963,0.00070626);(149.133782,0.00008072);(149.954175,0.00263717);(150.914731,0.00009074);(150.951119,0.22090584);(150.968869,0.00429739);(151.027489,0.00038537);(151.898799,0.00014935);(151.922529,0.00273664);(151.944291,0.00007768);(151.951488,0.00433243);(151.959229,0.00552225);(151.9697,0.00217669);(151.9988,0.00322271);(152.07119,0.00010365);(152.930349,0.00075089);(152.951897,0.0278005);(152.966755,0.09615786);(152.989399,0.00196315);(153.006956,0.00063681);(153.938666,0.00382778);(153.959361,0.00547313);(153.966693,0.00164893);(154.94694,0.006074);(154.961361,0.00018717);(154.967309,0.00486953);(155.02232,0.00078657);(155.947849,0.00029309);(155.954802,0.0145355);(156.490603,0.00010858);(156.926615,0.00010187);(156.945416,0.00251238);(156.9546,0.00027882);(157.95204,0.00425593);(158.748586,0.00011031);(158.76127,0.00011943);(159.951615,0.00015768);(161.11236,0.00013323);(162.951907,0.00008156);(163.008379,0.0001312);(163.043529,0.00103598);(163.050566,0.00007596);(163.058754,0.00157752);(163.075799,0.00007972);(163.086654,0.00026678);(163.111833,0.00297884);(163.123004,0.02017535);(163.148154,0.00794063);(163.9988,0.00140424);(164.029103,0.00032193);(164.035181,0.00015262);(164.056689,0.00007997);(164.070598,0.00556926);(164.092268,0.00922336);(164.107216,0.02891174);(164.128158,0.20277861);(164.143475,0.00821514);(164.151124,0.00066699);(164.920935,0.00030531);(164.966828,0.01672024);(164.984429,0.00091546);(165.00031,0.000062);(165.028777,0.00027428);(165.039244,0.00024103);(165.048005,0.0005087);(165.054946,0.00090003);(165.065072,0.00023353);(165.077053,0.00156012);(165.090773,0.0010935);(165.102512,0.00239284);(165.110213,0.0024614);(165.132188,0.01091107);(165.139307,0.0013418);(165.14615,0.00022126);(165.938609,0.00041198);(165.996279,0.00103975);(166.049595,0.00010994);(166.072738,0.00167559);(166.086237,0.01867383);(166.099465,0.00014185);(166.107461,0.03057586);(166.122721,0.02784269);(166.130747,0.00152676);(166.151807,0.00007256);(166.159114,0.00206538);(166.922052,0.00109444);(166.946174,0.00238672);(166.966962,0.00161673);(166.982641,0.00756006);(167.000475,0.00023252);(167.055504,0.00238314);(167.080389,0.00040414);(167.106277,0.00031477);(167.11799,0.01415834);(167.12577,0.00039093);(167.143592,0.00013456);(167.154438,0.00031584);(167.953963,0.00124185);(167.964946,0.00021071);(168.925478,0.00010146);(168.96164,0.07069969);(168.982512,0.00007746);(169.909249,0.00176588);(169.933118,0.00355916);(169.96217,0.0006932);(170.009392,0.00018288)
LC-MS/MS	LC-ESI-QFT	Positive	high	View Spectrum	(51.091393,0.0000672);(51.46176,0.00010888);(51.879606,0.00011621);(54.319879,0.00013175);(54.33906,0.00008771);(54.526432,0.00009656);(54.938291,0.00209734);(55.018661,0.00068767);(55.055016,0.00279755);(55.079238,0.00013691);(55.78541,0.00009519);(55.935176,0.02257712);(55.946096,0.00073371);(56.050248,0.00507824);(56.942989,0.01371918);(56.965584,0.00572938);(57.054116,0.00007447);(57.070667,0.00277319);(57.607655,0.00013839);(57.667551,0.00013179);(57.935602,0.00601818);(58.065893,0.02237729);(58.369198,0.00012702);(58.783561,0.00007686);(58.992339,0.00009073);(59.000832,0.00008996);(59.04992,0.00616144);(59.556869,0.00007922);(59.690928,0.00010334);(59.931027,0.00445274);(59.967205,0.00014241);(60.045198,0.00310109);(61.011406,0.09386592);(62.010724,0.00009632);(62.014788,0.00122867);(62.019237,0.03319444);(62.900931,0.00016967);(62.982466,0.00170063);(62.990672,0.03025576);(62.992451,0.00031112);(63.007213,0.00370148);(63.022562,0.00022926);(63.027064,0.00152541);(63.998513,0.00219742);(64.013214,0.0001063);(64.015002,0.00534311);(64.986474,0.00313495);(64.988887,0.00013346);(65.086575,0.00014282);(65.436785,0.00014281);(65.51698,0.00009248);(65.656739,0.00008341);(65.850649,0.00008914);(67.054973,0.00787311);(67.432217,0.00007895);(67.5685,0.00008249);(67.935112,0.00008776);(68.050141,0.00017942);(68.390713,0.00013499);(68.963239,0.00136105);(69.034299,0.00012625);(69.070579,0.00271105);(70.006649,0.00415329);(70.065902,0.00036436);(70.774045,0.0000856);(70.942537,0.00103125);(70.958565,0.03947855);(71.049742,0.00029865);(71.929994,0.01462166);(71.940953,0.0013485);(72.139043,0.00014366);(72.937814,0.05259386);(73.029119,0.00075157);(73.368136,0.00015128);(73.588295,0.00013287);(73.93827,0.00023972);(73.945652,0.00057656);(74.024337,0.00428828);(74.060713,0.00410931);(74.634016,0.00009096);(74.953481,0.00201801);(75.946063,0.00150595);(76.01675,0.00010056);(76.076349,0.00033066);(76.233725,0.00008781);(77.006234,0.00082247);(78.014022,0.04837997);(79.017695,0.00032982);(79.021839,0.12414263);(79.054866,0.01003195);(80.009825,0.00722956);(80.021244,0.00043386);(80.025225,0.0012952);(80.042186,0.00013486);(80.050086,0.00316862);(80.058207,0.00009365);(80.94851,0.00209832);(81.017617,0.00608021);(81.034084,0.00175058);(81.070496,0.0140737);(81.71266,0.0001301);(82.065772,0.0022731);(82.073654,0.00010764);(82.344485,0.00050798);(82.347253,0.00089915);(82.35016,0.00048884);(83.049637,0.00025636);(83.086062,0.00076492);(83.940064,0.00008533);(84.02914,0.01249955);(84.081374,0.00192821);(84.813145,0.00009955);(84.81578,0.00011246);(84.960421,0.00030466);(84.972507,0.00019867);(85.025284,0.00049695);(85.029958,1.0);(85.245415,0.00010579);(85.911485,0.00024701);(86.004287,0.00049311);(86.024988,0.00989011);(86.029396,0.02169197);(86.033334,0.06022934);(86.083848,0.00010564);(86.096988,0.00113353);(86.953338,0.00108878);(86.973635,0.00048902);(87.025738,0.13560101);(87.034078,0.00570626);(87.044521,0.00082572);(87.843221,0.00017374);(87.907034,0.01537223);(88.02209,0.00012115);(88.029085,0.00218387);(88.076272,0.00474007);(88.538164,0.00012678);(88.914856,0.00368947);(88.952963,0.00169696);(88.96899,0.02257335);(89.060214,0.00145701);(89.184499,0.00013705);(89.940374,0.01405973);(89.951427,0.00011108);(90.948239,0.07451182);(91.054771,0.00886663);(93.057871,0.00009497);(93.070348,0.01141593);(93.237833,0.00007398);(93.893829,0.00014638);(93.956433,0.00361027);(94.065655,0.0007873);(94.073955,0.0001422);(94.834287,0.00016119);(95.049619,0.01303773);(95.086013,0.01016182);(95.95176,0.00021975);(96.044971,0.00044825);(96.081112,0.00014343);(96.089373,0.00013035);(96.60733,0.00016945);(97.040131,0.00173443);(97.065213,0.00063584);(97.815137,0.0001383);(98.9758,0.00596713);(99.48857,0.00030178);(99.991854,0.00007556);(101.950277,0.00079189);(102.039552,0.00185876);(102.055482,0.00073262);(102.091776,0.04466647);(102.095366,0.00035145);(102.915111,0.00645792);(102.930297,0.00029495);(102.948156,0.0047027);(102.984394,0.00144888);(103.040381,0.24767583);(103.054614,0.00848849);(103.09518,0.00149213);(103.97672,0.00015677);(104.035682,0.00171358);(104.039785,0.00516918);(104.043756,0.01544439);(104.910307,0.00045923);(104.930666,0.00439354);(104.963763,0.02042469);(105.036313,0.03152254);(105.044697,0.00160327);(105.070297,0.00560393);(105.641085,0.00013363);(105.917431,0.00908076);(105.935205,0.0006495);(105.971711,0.00009969);(106.050177,0.00012767);(106.06554,0.0074518);(106.925287,0.00639983);(106.963401,0.00031694);(106.979383,0.00262556);(107.000423,0.00227216);(107.049539,0.00735958);(107.069305,0.00011644);(107.073347,0.00027937);(107.085892,0.01219345);(107.786017,0.00015018);(107.950806,0.01149602);(107.971838,0.00069361);(108.081237,0.00045492);(108.088874,0.00007927);(108.178733,0.00014936);(108.493842,0.00561924);(108.958608,0.02186226);(109.065095,0.00481021);(109.101577,0.00228453);(110.024059,0.00024736);(110.060779,0.00012522);(111.021025,0.00009326);(114.798959,0.00014122);(114.986487,0.00241674);(115.501283,0.00012508);(115.984494,0.00039705);(116.00557,0.00864689);(116.053299,0.00017716);(116.070858,0.00313058);(116.909468,0.00072357);(116.986196,0.00709897);(117.055955,0.01033812);(117.499237,0.00060608);(118.065276,0.00079439);(118.086561,0.02765212);(118.3383,0.00013862);(118.439166,0.00015232);(118.925126,0.01450166);(118.942852,0.0057156);(118.979307,0.00009903);(119.019205,0.00505918);(119.049295,0.00877296);(119.085764,0.00496758);(119.917913,0.00008911);(119.960677,0.00057097);(120.003269,0.00040416);(120.019711,0.00011491);(120.081057,0.13694531);(120.102183,0.06099736);(120.925483,0.00543505);(120.940747,0.01624126);(120.958466,0.0011688);(121.016816,0.00179589);(121.0651,0.00150013);(121.084334,0.00354039);(121.101355,0.00996836);(121.105677,0.00248324);(122.060268,0.0004919);(122.081313,0.00075172);(122.096712,0.00179129);(122.104879,0.00019254);(122.414206,0.0001694);(122.920731,0.0001014);(122.941116,0.0459839);(122.945803,0.00043456);(122.974136,0.01067422);(123.013286,0.0005555);(123.044298,0.02411493);(123.080672,0.00491626);(123.116818,0.00022899);(123.928012,0.00325065);(123.945479,0.00049204);(123.991608,0.00328515);(124.03965,0.00013047);(124.047739,0.00030229);(124.075895,0.00277311);(124.087311,0.00032921);(124.112423,0.00085179);(124.936041,0.01626768);(124.95251,0.00015265);(124.991955,0.00008866);(125.010735,0.00034213);(125.096144,0.00015508);(125.408789,0.00010219);(125.961241,0.0137955);(125.989541,0.00990042);(126.056142,0.00555136);(126.490005,0.00109575);(126.766674,0.00016736);(126.987895,0.00543554);(127.058006,0.00016529);(130.065285,0.00880889);(130.087285,0.00013117);(131.049321,0.00246853);(131.068526,0.00047657);(132.044577,0.00232112);(132.080887,0.0130237);(132.958435,0.00311921);(132.997152,0.00012712);(133.084287,0.00098438);(133.101083,0.00041046);(133.942477,0.00014286);(133.948472,0.00448163);(133.959274,0.01096212);(134.060178,0.00313756);(134.266571,0.00008641);(134.919925,0.00375106);(134.956232,0.1830678);(134.978755,0.00087263);(134.989343,0.00063306);(134.996484,0.00923002);(135.117037,0.00067199);(135.92775,0.00325784);(135.955912,0.00207847);(135.960303,0.0004733);(135.999887,0.00013703);(136.061871,0.00245646);(136.075724,0.00018075);(136.919968,0.00015127);(136.935477,0.01029221);(136.952223,0.00846478);(137.011897,0.00397358);(137.029313,0.00100261);(137.059469,0.00012607);(137.096126,0.00052121);(137.927985,0.00093787);(137.943982,0.0004911);(137.970989,0.00064012);(138.091141,0.00010266);(138.915779,0.00359172);(138.9358,0.00142616);(138.951136,0.01543815);(139.009082,0.0008703);(139.026979,0.000114);(139.111711,0.00011637);(139.12296,0.00176256);(139.923508,0.00389693);(140.913229,0.00023584);(140.931455,0.00025996);(140.951475,0.0077454);(141.938586,0.00027147);(141.949318,0.00010237);(142.946816,0.0010705);(145.101623,0.00020727);(146.060112,0.00185693);(146.096447,0.00131362);(147.044122,0.00390914);(147.080743,0.00026703);(147.116926,0.00219891);(148.075738,0.00665002);(148.111973,0.00194448);(148.93513,0.0001722);(148.95578,0.00140352);(148.971827,0.00539701);(149.012133,0.00025703);(149.045118,0.00058888);(149.059926,0.00011716);(149.096062,0.00039921);(149.954209,0.00227678);(149.971805,0.00012353);(150.95111,0.23374833);(150.968902,0.00827852);(151.099199,0.00116548);(151.898403,0.00057557);(151.92257,0.00270326);(151.951789,0.00564375);(151.959197,0.00352817);(151.96978,0.00279111);(151.998913,0.00268457);(152.028725,0.00011299);(152.070889,0.00011021);(152.930626,0.00143699);(152.951898,0.02812064);(152.966745,0.11980755);(152.98931,0.00157884);(153.006978,0.00063239);(153.40984,0.00014806);(153.938793,0.00535589);(153.959439,0.00892863);(153.966399,0.00203728);(154.57424,0.00009281);(154.947039,0.00515633);(154.9619,0.00052268);(154.967379,0.00115);(155.022275,0.00175914);(155.928443,0.0001079);(155.936115,0.00023105);(155.954823,0.02809749);(156.532625,0.00010545);(156.926228,0.00081384);(156.945908,0.00215037);(156.954876,0.00088104);(157.952002,0.01031309);(158.9239,0.00009441);(158.942325,0.00054013);(159.771363,0.00008677);(159.95206,0.00074907);(162.951414,0.00020743);(163.039071,0.00014374);(163.050378,0.00010218);(163.058433,0.00126529);(163.086847,0.00010031);(163.111543,0.00194098);(163.123043,0.01568974);(163.130658,0.00015541);(163.148192,0.00336362);(163.180367,0.00017746);(163.99891,0.00051436);(164.034237,0.00009049);(164.07073,0.00440437);(164.082424,0.0001406);(164.092407,0.00795019);(164.107201,0.03179886);(164.128152,0.17493575);(164.143294,0.00889619);(164.15064,0.00023572);(164.966875,0.01374387);(164.984522,0.00020645);(165.048166,0.00102433);(165.055179,0.00015744);(165.069879,0.00022003);(165.077009,0.00058744);(165.090945,0.00022113);(165.10263,0.00156964);(165.110553,0.0022529);(165.132205,0.00993684);(165.139025,0.00127069);(165.146867,0.00013264);(165.435828,0.00014407);(165.971321,0.00014195);(165.996094,0.00218352);(166.049903,0.00009841);(166.072765,0.00103504);(166.086294,0.0127431);(166.107463,0.01823312);(166.115669,0.00012795);(166.122715,0.02858407);(166.130733,0.00070518);(166.159163,0.00153411);(166.92192,0.00034425);(166.946308,0.00139455);(166.966981,0.00133579);(166.982537,0.00953562);(167.00036,0.00013415);(167.055461,0.00397691);(167.106156,0.00008408);(167.118055,0.00791801);(167.125482,0.00029713);(167.154244,0.00023811);(167.601419,0.00015256);(167.953911,0.00132655);(167.964809,0.00044699);(168.055539,0.00012894);(168.961647,0.08818805);(169.909,0.00468767);(169.93324,0.00433834);(169.962651,0.00145723);(170.009438,0.00037303)
LC-MS/MS	ESI- LC-Q-TOF/MS	Positive	low	View Spectrum	(65.0384,0.064);(69.0333,0.063);(77.0382,0.395);(91.053,0.719);(95.0488,0.297);(103.0533,0.999);(121.0633,0.116);(123.0423,0.909);(147.0425,0.77);(165.0551,0.057)
LC-MS/MS	ESI- LC-Q-TOF/MS	Negative	low	View Spectrum	(119.0501,0.43);(162.8392,0.999)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(27.0234751,0.0677957747);(41.03912516,0.0721565722);(44.99765427,0.1029692904);(49.0289544,0.0529748);(51.0234751,0.1886588439);(53.03912516,0.1162731253);(55.01838972,0.282709739);(67.01838972,0.063071134);(69.03403978,0.0430638142);(71.01330434,1.157016733);(73.0289544,0.1381733377);(85.0289544,0.0779820504);(93.03403978,1.418636345);(95.01330434,0.057425245);(95.04968984,0.7850639603);(97.0289544,0.0399233723);(105.0340398,0.0418740652);(111.008219,0.05204113);(117.0340398,1.14142398);(119.0133043,0.0641927472);(119.0496898,10.12365906);(121.0289544,0.0928619452);(121.0653399,1.00213212);(123.0446045,0.0538645474);(133.0289544,0.07687732);(135.0446045,0.0685540727);(137.023869,0.1120085937);(139.0395191,0.0994392092);(147.0446045,37.16885125);(149.023869,0.2327045605);(165.0551691,45.00562127)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(27.0234751,0.4378445856);(41.03912516,0.5085158931);(51.0234751,2.037199267);(53.03912516,0.8817847082);(55.01838972,1.768331703);(55.05477522,0.8131316244);(65.03912516,0.4275132173);(67.01838972,0.5673615481);(69.03403978,0.3192024933);(71.01330434,5.561957251);(73.0289544,0.3591759929);(77.03912516,0.526451427);(85.0289544,0.5461520069);(87.04460446,0.3188383436);(89.03912516,1.820041313);(91.05477522,0.4889687523);(93.03403978,3.719703473);(95.04968984,2.197460631);(103.0547752,0.3106144282);(105.0340398,0.3017646628);(115.0183897,1.515389334);(117.0340398,3.011695507);(119.0133043,0.3400027736);(119.0496898,28.72997494);(121.0289544,0.4542822887);(121.0653399,2.110115087);(133.0289544,0.5163039383);(135.0446045,2.052618598);(139.0395191,0.303038511);(147.0446045,22.85574573);(165.0551691,14.19881998)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,6.151684321);(41.03912516,2.550457426);(44.99765427,0.8799799802);(51.0234751,4.817592955);(53.03912516,1.25373514);(55.01838972,3.670788192);(65.03912516,2.796226503);(67.01838972,2.724118284);(69.03403978,0.7152541167);(71.01330434,6.554284247);(73.0289544,1.017965295);(75.0234751,6.401385134);(77.03912516,4.259881563);(79.01838972,0.8040055302);(85.0289544,0.6336914723);(89.03912516,10.50089388);(91.01838972,0.5605504239);(91.05477522,2.486762737);(93.03403978,8.947563828);(95.01330434,0.602196953);(95.04968984,1.156345363);(103.0547752,4.403711219);(105.0340398,1.105151885);(117.0340398,6.674634224);(119.0133043,1.52844082);(119.0496898,11.05270894);(121.0289544,0.5558141636);(121.0653399,1.38472679);(137.023869,0.5530919104);(139.0395191,0.6044678895);(147.0446045,2.651888815)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.0363881445);(39.0234751,0.0187721671);(41.00273965,0.058983105);(44.99765427,0.1616426333);(47.01330434,0.0216805458);(51.0234751,0.0220193372);(53.00273965,0.0386511942);(65.00273965,0.0210780883);(67.01838972,0.0839974043);(68.99765427,0.2314639186);(71.01330434,0.6340262971);(83.01330434,0.0382407727);(91.01838972,0.1121929368);(92.99765427,0.0184468907);(93.03403978,1.031202303);(95.01330434,0.1202528334);(101.0391252,0.3072959253);(109.0289544,0.0402689843);(111.008219,0.0705251031);(115.0183897,0.1518930081);(117.0340398,0.829726915);(119.0133043,0.0333242907);(119.0496898,13.05653677);(121.0289544,0.1060112903);(131.0133043,0.0816755605);(133.0289544,0.0743417673);(135.008219,0.0213394418);(137.023869,0.2387016851);(145.0289544,4.476453229);(147.008219,0.0600396467);(163.0395191,77.80282781)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,0.2112735785);(39.0234751,0.1134703556);(41.00273965,0.0790095762);(44.99765427,1.233865106);(47.01330434,0.0822360018);(51.0234751,0.1408666977);(53.00273965,0.2425785739);(67.01838972,0.1184020343);(68.99765427,0.3316812237);(71.01330434,1.351220761);(77.03912516,0.2763643373);(83.01330434,0.1218944768);(89.03912516,0.1655374086);(91.01838972,0.7975532604);(93.03403978,5.444832657);(95.01330434,0.1590926262);(101.0391252,1.392731129);(109.0289544,0.2266483175);(111.008219,0.0947483418);(115.0183897,1.193382921);(117.0340398,3.13376663);(119.0133043,0.2502818648);(119.0496898,24.14020166);(121.0289544,0.682794608);(131.0133043,0.4682881871);(133.0289544,0.3434615854);(135.008219,0.2576100305);(137.023869,0.5486290857);(145.0289544,7.949232751);(147.008219,0.2737344189);(163.0395191,48.17460979)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(29.00273965,1.292544601);(39.0234751,0.5350297828);(41.00273965,4.356770148);(44.99765427,6.053051352);(49.00782503,1.207414089);(51.0234751,2.478174039);(53.00273965,1.409845194);(63.0234751,2.606224941);(65.00273965,0.9480504716);(67.01838972,2.183726534);(68.99765427,0.5912788808);(71.01330434,1.107953427);(77.00273965,1.078924747);(87.0234751,1.864162667);(89.03912516,1.815593998);(91.01838972,10.65837344);(93.03403978,17.98624108);(95.01330434,0.5728207589);(101.0391252,2.899329547);(113.0027397,0.9325593957);(115.0183897,4.670087878);(117.0340398,5.126908456);(119.0133043,0.5601677972);(119.0496898,7.67217596);(131.0133043,2.312802411);(133.0289544,0.8338364317);(135.008219,0.5693993163);(137.023869,1.679576085);(145.0289544,10.75986904);(147.008219,0.6397274812);(163.0395191,2.597380053)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(93.03459,17.95);(93.03459,17.95);(93.03459,17.95);(93.03459,17.95);(93.03459,17.95);(101.03967,20.09);(117.03459,53.21);(117.03459,53.21);(117.03459,53.21);(117.03459,53.21);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(145.0295,95.41);(145.0295,95.41);(145.0295,95.41);(145.0295,95.41);(145.0295,95.41);(145.0295,95.41);(163.04007,15.92);(163.04007,15.92);(163.04007,15.92);(163.04007,15.92);(163.04007,15.92);(163.04007,15.92)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(63.02402,11.12);(65.00329,9.26);(65.03967,29.37);(89.03967,20.8);(93.03459,36.49);(93.03459,36.49);(93.03459,36.49);(93.03459,36.49);(93.03459,36.49);(117.03459,100.0);(117.03459,100.0);(117.03459,100.0);(117.03459,100.0);(119.05024,12.12);(119.05024,12.12);(119.05024,12.12);(119.05024,12.12);(119.05024,12.12);(119.05024,12.12);(119.05024,12.12)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(119.04914,57.71);(119.04914,57.71);(119.04914,57.71);(119.04914,57.71);(119.04914,57.71);(119.04914,57.71);(119.04914,57.71);(129.03349,18.23);(129.03349,18.23);(147.04406,85.68);(147.04406,85.68);(147.04406,85.68);(147.04406,85.68);(147.04406,85.68);(147.04406,85.68);(165.05462,100.0);(165.05462,100.0);(165.05462,100.0);(165.05462,100.0);(165.05462,100.0);(165.05462,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(44.99711,9.68);(77.03858,6.16);(91.05423,14.05);(101.03858,17.29);(103.05423,4.95);(105.03349,11.23);(105.03349,11.23);(105.03349,11.23);(105.03349,11.23);(119.04914,100.0);(119.04914,100.0);(119.04914,100.0);(119.04914,100.0);(119.04914,100.0);(119.04914,100.0);(119.04914,100.0);(147.04406,6.96);(147.04406,6.96);(147.04406,6.96);(147.04406,6.96);(147.04406,6.96);(147.04406,6.96)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(51.02293,16.28);(53.03858,10.55);(63.02293,8.84);(65.03858,15.15);(75.02293,17.51);(77.03858,33.05);(87.02293,13.31);(89.03858,31.96);(91.05423,100.0);(101.03858,24.12);(103.05423,17.21);(105.03349,8.77);(105.03349,8.77);(105.03349,8.77);(105.03349,8.77);(119.04914,57.58);(119.04914,57.58);(119.04914,57.58);(119.04914,57.58);(119.04914,57.58);(119.04914,57.58);(119.04914,57.58)

Food Sources

Name	Group
American cranberry	Fruit, Berries	Publications	Show
Apple	Fruit, Pomes	Publications	Show
Apple juice	Beverages, Non-alcoholic	Publications	Show
Olive, black	Fruit, Drupes	Publications	Show
Olive, green	Fruit, Drupes	Publications	Show

Food Sources of its Food Phytochemical(s)

	Food Phytochemical	Food Source	Food Source Group
	Coumarin	Cassia cinnamon	Herbs and Spices		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
	Cranberry (Poly)phenols		Coumaric acid (o-)	human	plasma, urine	gut microbiota metabolite	3h-5h	<20 nmol/L	<1%	C₉H₈O₃	164.047344118	Detailed Intervention Studies	Publications
	Coumarin		Coumaric acid (o-)	human	plasma	host metabolism	1h-3h	0.5-2µmol/L	Not Available	C₉H₈O₃	164.047344118	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Coumaric acid (o-)