PhytoHub: Showing entry for Ferulic acid

Ferulic acid

Identification

PhytoHub ID

PHUB000608

Name

Ferulic acid

Systematic Name

4’-hydroxy-3’-methoxycinnamic acid

Synonyms

3-(4-hydroxy-3-methoxyphenyl)acrylic acid
3-Methoxy-4-hydroxycinnamic acid
4-Hydroxy-3-methoxycinnamic acid
4’-hydroxy-3’-methoxycinnamic acid
trans-ferulic acid

CAS Number

537-98-4

Average Mass

194.186

Monoisotopic Mass

194.057908802

Chemical Formula

C₁₀H₁₀O₄

IUPAC Name

(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

InChI Key

KSEBMYQBYZTDHS-HWKANZROSA-N

InChI Identifier

InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+

SMILES

COC1=C(O)C=CC(\C=C\C(O)=O)=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 9.06e-01 g/l
LogS (ALOGPS): -2.33
LogP (ALOGPS): 1.58
Hydrogen Acceptors: 4
Hydrogen Donors: 2
Rotatable Bond Count: 3
Polar Surface Area: 66.76
Refractivity: 51.50400000000002
Polarizability: 19.349332656403057
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -4.893961534479146
pKa (strongest acidic): 3.5753044752877954
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

ChEBI: 17620
PubChem: 445858
MetaboLights: MTBLC17620
PeakForestCompound: 000472

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
Cyanidin 3-O-glucoside	Polyphenols	Flavonoids	Anthocyanins	Show Food Phytochemical
Caffeic acid	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show Food Phytochemical
5-O-Caffeoylquinic acid	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show Food Phytochemical
Orange flavanones	Polyphenols	Flavonoids	Flavanones	Show Food Phytochemical
Cocoa Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Black tea Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Blueberry (Poly)phenols	Polyphenols	Not specified	Not Available	Show Food Phytochemical
Coffee Chlorogenic acids	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show Food Phytochemical
Grape (Poly)phenols	Polyphenols	Not specified	Not specified	Show Food Phytochemical
Wheat (Poly)phenols	Polyphenols	Not specified	Not specified	Show Food Phytochemical
Rosemary tea (poly)phenols	Polyphenols	Not specified	Not specified	Show Food Phytochemical
Olive oil (Poly)phenols	Polyphenols	Not specified	Not specified	Show Food Phytochemical
Cranberry (Poly)phenols	Polyphenols	Not specified	Not specified	Show Food Phytochemical
Globe artichoke (Poly)phenols	Polyphenols	Not specified	Not specified	Show Food Phytochemical
Cyanidin-3-glucoside	Polyphenols	Flavonoids	Anthocyanins	Show Food Phytochemical
Red Raspberries Anthocyanins	Polyphenols	Flavonoids	Anthocyanins	Show Food Phytochemical
Tomato (Poly)phenols	Polyphenols	Not specified	Not specified	Show Food Phytochemical
Ferulic acid	Polyphenols	Phenolic acids	Hydroxycinnamic acids	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", "Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboxylic acids", "Cinnamic acids", "Coumaric acids and derivatives", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds", "Styrenes"]
External Descriptor Annotations: ["Coniferyl alcohol derivatives", "ferulic acids"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cinnamic acid", "Coumaric acid or derivatives", "Ether", "Hydrocarbon derivative", "Hydroxycinnamic acid", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenol ether", "Phenoxy compound", "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	(82.0,0.008008008);(83.0,0.0560560561);(84.0,0.016016016);(85.0,0.027027027);(86.0,0.01001001);(87.0,0.027027027);(88.0,0.1411411411);(89.0,0.4824824825);(90.0,0.0690690691);(91.0,0.1101101101);(92.0,0.028028028);(93.0,0.025025025);(94.0,0.008008008);(95.0,0.021021021);(96.0,0.005005005);(97.0,0.006006006);(98.0,0.006006006);(99.0,0.019019019);(100.0,0.008008008);(101.0,0.039039039);(102.0,0.1431431431);(103.0,0.0940940941);(104.0,0.037037037);(105.0,0.0700700701);(106.0,0.012012012);(107.0,0.03003003);(108.0,0.006006006);(109.0,0.028028028);(110.0,0.011011011);(111.0,0.011011011);(112.0,0.002002002);(113.0,0.009009009);(114.0,0.009009009);(115.0,0.1881881882);(116.0,0.0750750751);(117.0,0.2412412412);(118.0,0.0880880881);(119.0,0.0780780781);(120.0,0.018018018);(121.0,0.024024024);(122.0,0.009009009);(123.0,0.007007007);(124.0,0.009009009);(125.0,0.023023023);(126.0,0.005005005);(127.0,0.012012012);(128.0,0.023023023);(129.0,0.037037037);(130.0,0.032032032);(131.0,0.0680680681);(132.0,0.025025025);(133.0,0.0940940941);(134.0,0.02002002);(135.0,0.1051051051);(136.0,0.02002002);(137.0,0.046046046);(138.0,0.008008008);(139.0,0.1471471471);(140.0,0.018018018);(141.0,0.006006006);(142.0,0.019019019);(143.0,0.035035035);(144.0,0.016016016);(145.0,0.2192192192);(146.0,0.0880880881);(147.0,0.2412412412);(148.0,0.0730730731);(149.0,0.0600600601);(150.0,0.021021021);(151.0,0.019019019);(152.0,0.004004004);(153.0,0.004004004);(154.0,0.1061061061);(155.0,0.014014014);(156.0,0.002002002);(157.0,0.007007007);(158.0,0.01001001);(159.0,0.036036036);(160.0,0.1741741742);(161.0,0.1271271271);(162.0,0.032032032);(163.0,0.0650650651);(164.0,0.021021021);(165.0,0.021021021);(166.0,0.021021021);(167.0,0.006006006);(168.0,0.003003003);(169.0,0.002002002);(170.0,0.001001001);(171.0,0.009009009);(172.0,0.006006006);(173.0,0.043043043);(174.0,0.025025025);(175.0,0.2552552553);(176.0,0.0570570571);(177.0,0.045045045);(178.0,0.02002002);(179.0,0.2042042042);(180.0,0.038038038);(181.0,0.016016016);(182.0,0.003003003);(183.0,0.002002002);(184.0,0.001001001);(185.0,0.009009009);(186.0,0.006006006);(187.0,0.02002002);(188.0,0.03003003);(189.0,0.0690690691);(190.0,0.1641641642);(191.0,0.2402402402);(192.0,0.1401401401);(193.0,0.043043043);(194.0,0.012012012);(195.0,0.006006006);(196.0,0.003003003);(197.0,0.002002002);(198.0,0.001001001);(199.0,0.002002002);(200.0,0.002002002);(201.0,0.011011011);(202.0,0.009009009);(203.0,0.1711711712);(204.0,0.0850850851);(205.0,0.0920920921);(206.0,0.033033033);(207.0,0.036036036);(208.0,0.011011011);(209.0,0.1001001001);(210.0,0.02002002);(211.0,0.007007007);(212.0,0.002002002);(213.0,0.003003003);(214.0,0.002002002);(215.0,0.003003003);(216.0,0.007007007);(217.0,0.031031031);(218.0,0.1661661662);(219.0,0.3483483483);(220.0,0.0900900901);(221.0,0.0720720721);(222.0,0.04004004);(223.0,0.023023023);(224.0,0.009009009);(225.0,0.003003003);(226.0,0.001001001);(229.0,0.001001001);(230.0,0.001001001);(231.0,0.011011011);(232.0,0.022022022);(233.0,0.0770770771);(234.0,0.029029029);(235.0,0.023023023);(236.0,0.018018018);(237.0,0.007007007);(238.0,0.003003003);(239.0,0.003003003);(240.0,0.002002002);(241.0,0.001001001);(242.0,0.001001001);(243.0,0.001001001);(244.0,0.001001001);(245.0,0.003003003);(246.0,0.002002002);(247.0,0.02002002);(248.0,0.023023023);(249.0,0.7067067067);(250.0,0.1951951952);(251.0,0.0790790791);(252.0,0.018018018);(253.0,0.012012012);(254.0,0.009009009);(255.0,0.003003003);(256.0,0.002002002);(257.0,0.001001001);(258.0,0.001001001);(259.0,0.001001001);(260.0,0.001001001);(261.0,0.003003003);(262.0,0.003003003);(263.0,0.028028028);(264.0,0.042042042);(265.0,0.044044044);(266.0,0.021021021);(267.0,0.009009009);(268.0,0.004004004);(269.0,0.003003003);(270.0,0.003003003);(271.0,0.003003003);(272.0,0.003003003);(273.0,0.003003003);(274.0,0.003003003);(275.0,0.004004004);(276.0,0.004004004);(277.0,0.007007007);(278.0,0.01001001);(279.0,0.1781781782);(280.0,0.0880880881);(281.0,0.044044044);(282.0,0.013013013);(283.0,0.004004004);(284.0,0.001001001);(289.0,0.001001001);(290.0,0.001001001);(291.0,0.003003003);(292.0,0.019019019);(293.0,0.5885885886);(294.0,0.2782782783);(295.0,0.0970970971);(296.0,0.026026026);(297.0,0.007007007);(298.0,0.006006006);(299.0,0.009009009);(300.0,0.01001001);(301.0,0.011011011);(302.0,0.01001001);(303.0,0.01001001);(304.0,0.01001001);(305.0,0.007007007);(306.0,0.006006006);(307.0,0.0560560561);(308.0,0.9239239239);(309.0,0.3333333333);(310.0,0.1211211211);(311.0,0.027027027);(312.0,0.006006006);(313.0,0.004004004);(314.0,0.006006006);(315.0,0.007007007);(316.0,0.007007007);(317.0,0.007007007);(318.0,0.007007007);(319.0,0.006006006);(320.0,0.003003003);(321.0,0.006006006);(322.0,0.045045045);(323.0,1.0);(324.0,0.3103103103);(325.0,0.1191191191);(326.0,0.024024024);(327.0,0.005005005);(328.0,0.005005005);(329.0,0.008008008);(330.0,0.009009009);(331.0,0.009009009);(332.0,0.009009009);(333.0,0.009009009);(334.0,0.008008008);(335.0,0.003003003);(336.0,0.004004004);(337.0,0.1081081081);(338.0,0.8118118118);(339.0,0.2112112112);(340.0,0.0720720721);(341.0,0.013013013);(342.0,0.003003003);(343.0,0.001001001)
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum	(82.0,0.016016016);(83.0,0.0900900901);(84.0,0.028028028);(85.0,0.042042042);(86.0,0.017017017);(87.0,0.046046046);(88.0,0.2232232232);(89.0,0.7947947948);(90.0,0.1141141141);(91.0,0.1861861862);(92.0,0.045045045);(93.0,0.038038038);(94.0,0.013013013);(95.0,0.035035035);(96.0,0.009009009);(97.0,0.011011011);(98.0,0.011011011);(99.0,0.033033033);(100.0,0.014014014);(101.0,0.0660660661);(102.0,0.2352352352);(103.0,0.1661661662);(104.0,0.0650650651);(105.0,0.1221221221);(106.0,0.022022022);(107.0,0.0510510511);(108.0,0.011011011);(109.0,0.049049049);(110.0,0.019019019);(111.0,0.018018018);(112.0,0.003003003);(113.0,0.014014014);(114.0,0.016016016);(115.0,0.3123123123);(116.0,0.1261261261);(117.0,0.4234234234);(118.0,0.1481481481);(119.0,0.1361361361);(120.0,0.031031031);(121.0,0.042042042);(122.0,0.016016016);(123.0,0.012012012);(124.0,0.014014014);(125.0,0.037037037);(126.0,0.008008008);(127.0,0.022022022);(128.0,0.041041041);(129.0,0.0640640641);(130.0,0.0540540541);(131.0,0.1171171171);(132.0,0.04004004);(133.0,0.1621621622);(134.0,0.033033033);(135.0,0.1781781782);(136.0,0.034034034);(137.0,0.0760760761);(138.0,0.012012012);(139.0,0.2062062062);(140.0,0.024024024);(141.0,0.01001001);(142.0,0.028028028);(143.0,0.0530530531);(144.0,0.024024024);(145.0,0.3463463463);(146.0,0.1321321321);(147.0,0.3723723724);(148.0,0.1171171171);(149.0,0.0990990991);(150.0,0.034034034);(151.0,0.03003003);(152.0,0.008008008);(153.0,0.006006006);(154.0,0.1481481481);(155.0,0.02002002);(156.0,0.003003003);(157.0,0.011011011);(158.0,0.017017017);(159.0,0.0600600601);(160.0,0.2832832833);(161.0,0.2052052052);(162.0,0.0500500501);(163.0,0.1151151151);(164.0,0.031031031);(165.0,0.035035035);(166.0,0.034034034);(167.0,0.009009009);(168.0,0.004004004);(169.0,0.003003003);(170.0,0.002002002);(171.0,0.013013013);(172.0,0.01001001);(173.0,0.0660660661);(174.0,0.038038038);(175.0,0.3993993994);(176.0,0.0870870871);(177.0,0.0690690691);(178.0,0.032032032);(179.0,0.3193193193);(180.0,0.0580580581);(181.0,0.025025025);(182.0,0.005005005);(183.0,0.003003003);(184.0,0.003003003);(185.0,0.014014014);(186.0,0.009009009);(187.0,0.031031031);(188.0,0.045045045);(189.0,0.1081081081);(190.0,0.2602602603);(191.0,0.3843843844);(192.0,0.1971971972);(193.0,0.0630630631);(194.0,0.017017017);(195.0,0.01001001);(196.0,0.004004004);(197.0,0.003003003);(198.0,0.002002002);(199.0,0.004004004);(200.0,0.003003003);(201.0,0.016016016);(202.0,0.012012012);(203.0,0.2602602603);(204.0,0.1231231231);(205.0,0.1321321321);(206.0,0.045045045);(207.0,0.049049049);(208.0,0.014014014);(209.0,0.1271271271);(210.0,0.025025025);(211.0,0.009009009);(212.0,0.003003003);(213.0,0.005005005);(214.0,0.003003003);(215.0,0.004004004);(216.0,0.01001001);(217.0,0.043043043);(218.0,0.2572572573);(219.0,0.5125125125);(220.0,0.1291291291);(221.0,0.1041041041);(222.0,0.049049049);(223.0,0.033033033);(224.0,0.011011011);(225.0,0.004004004);(226.0,0.001001001);(229.0,0.002002002);(230.0,0.002002002);(231.0,0.015015015);(232.0,0.031031031);(233.0,0.1091091091);(234.0,0.037037037);(235.0,0.03003003);(236.0,0.023023023);(237.0,0.01001001);(238.0,0.004004004);(239.0,0.004004004);(240.0,0.002002002);(241.0,0.002002002);(242.0,0.001001001);(243.0,0.002002002);(244.0,0.002002002);(245.0,0.003003003);(246.0,0.003003003);(247.0,0.026026026);(248.0,0.027027027);(249.0,1.0);(250.0,0.2712712713);(251.0,0.0940940941);(252.0,0.019019019);(253.0,0.017017017);(254.0,0.008008008);(255.0,0.003003003);(256.0,0.002002002);(257.0,0.001001001);(258.0,0.001001001);(259.0,0.002002002);(260.0,0.002002002);(261.0,0.004004004);(262.0,0.003003003);(263.0,0.043043043);(264.0,0.0570570571);(265.0,0.0550550551);(266.0,0.023023023);(267.0,0.009009009);(268.0,0.004004004);(269.0,0.003003003);(270.0,0.003003003);(271.0,0.003003003);(272.0,0.003003003);(273.0,0.004004004);(274.0,0.004004004);(275.0,0.005005005);(276.0,0.004004004);(277.0,0.008008008);(278.0,0.01001001);(279.0,0.2052052052);(280.0,0.0840840841);(281.0,0.033033033);(282.0,0.01001001);(283.0,0.003003003);(284.0,0.001001001);(289.0,0.001001001);(290.0,0.001001001);(291.0,0.003003003);(292.0,0.024024024);(293.0,0.6526526527);(294.0,0.2552552553);(295.0,0.0920920921);(296.0,0.022022022);(297.0,0.007007007);(298.0,0.005005005);(299.0,0.007007007);(300.0,0.008008008);(301.0,0.01001001);(302.0,0.009009009);(303.0,0.01001001);(304.0,0.009009009);(305.0,0.006006006);(306.0,0.006006006);(307.0,0.0550550551);(308.0,0.7637637638);(309.0,0.2752752753);(310.0,0.1021021021);(311.0,0.024024024);(312.0,0.006006006);(313.0,0.003003003);(314.0,0.004004004);(315.0,0.005005005);(316.0,0.005005005);(317.0,0.006006006);(318.0,0.005005005);(319.0,0.005005005);(320.0,0.003003003);(321.0,0.004004004);(322.0,0.033033033);(323.0,0.7367367367);(324.0,0.2402402402);(325.0,0.0930930931);(326.0,0.02002002);(327.0,0.005005005);(328.0,0.003003003);(329.0,0.006006006);(330.0,0.007007007);(331.0,0.007007007);(332.0,0.008008008);(333.0,0.007007007);(334.0,0.006006006);(335.0,0.003003003);(336.0,0.003003003);(337.0,0.0590590591);(338.0,0.9229229229);(339.0,0.2612612613);(340.0,0.1031031031);(341.0,0.021021021);(342.0,0.004004004);(343.0,0.001001001)
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum	(85.0,0.039039039);(86.0,0.013013013);(87.0,0.036036036);(88.0,0.1971971972);(89.0,0.7257257257);(90.0,0.0970970971);(91.0,0.1651651652);(92.0,0.036036036);(93.0,0.039039039);(94.0,0.015015015);(95.0,0.033033033);(96.0,0.004004004);(97.0,0.012012012);(98.0,0.009009009);(99.0,0.033033033);(100.0,0.008008008);(101.0,0.0550550551);(102.0,0.2132132132);(103.0,0.1431431431);(104.0,0.0550550551);(105.0,0.1091091091);(106.0,0.018018018);(107.0,0.0520520521);(108.0,0.007007007);(109.0,0.045045045);(110.0,0.022022022);(111.0,0.019019019);(112.0,0.002002002);(113.0,0.009009009);(114.0,0.015015015);(115.0,0.2832832833);(116.0,0.1181181181);(117.0,0.4154154154);(118.0,0.1381381381);(119.0,0.1261261261);(120.0,0.033033033);(121.0,0.046046046);(122.0,0.016016016);(123.0,0.011011011);(124.0,0.016016016);(125.0,0.041041041);(126.0,0.004004004);(127.0,0.024024024);(128.0,0.041041041);(129.0,0.0690690691);(130.0,0.0570570571);(131.0,0.1181181181);(132.0,0.043043043);(133.0,0.1661661662);(134.0,0.035035035);(135.0,0.1861861862);(136.0,0.038038038);(137.0,0.0810810811);(138.0,0.013013013);(139.0,0.2162162162);(140.0,0.029029029);(141.0,0.008008008);(142.0,0.028028028);(143.0,0.0550550551);(144.0,0.027027027);(145.0,0.3623623624);(146.0,0.1241241241);(147.0,0.3793793794);(148.0,0.1141141141);(149.0,0.0970970971);(150.0,0.034034034);(151.0,0.035035035);(152.0,0.005005005);(153.0,0.002002002);(154.0,0.1791791792);(155.0,0.026026026);(156.0,0.003003003);(157.0,0.008008008);(158.0,0.017017017);(159.0,0.0600600601);(160.0,0.2642642643);(161.0,0.2082082082);(162.0,0.0520520521);(163.0,0.1111111111);(164.0,0.036036036);(165.0,0.039039039);(166.0,0.038038038);(167.0,0.008008008);(168.0,0.001001001);(170.0,0.002002002);(171.0,0.01001001);(172.0,0.009009009);(173.0,0.0780780781);(174.0,0.042042042);(175.0,0.3983983984);(176.0,0.0930930931);(177.0,0.0730730731);(178.0,0.034034034);(179.0,0.3263263263);(180.0,0.0610610611);(181.0,0.025025025);(182.0,0.002002002);(185.0,0.012012012);(186.0,0.008008008);(187.0,0.032032032);(188.0,0.046046046);(189.0,0.1111111111);(190.0,0.2542542543);(191.0,0.3813813814);(192.0,0.2052052052);(193.0,0.0720720721);(194.0,0.019019019);(195.0,0.009009009);(196.0,0.002002002);(199.0,0.001001001);(200.0,0.002002002);(201.0,0.014014014);(202.0,0.009009009);(203.0,0.2472472472);(204.0,0.1251251251);(205.0,0.1261261261);(206.0,0.047047047);(207.0,0.0530530531);(208.0,0.012012012);(209.0,0.1321321321);(210.0,0.023023023);(211.0,0.008008008);(213.0,0.002002002);(214.0,0.001001001);(215.0,0.003003003);(216.0,0.008008008);(217.0,0.039039039);(218.0,0.2462462462);(219.0,0.5115115115);(220.0,0.1261261261);(221.0,0.1051051051);(222.0,0.0550550551);(223.0,0.038038038);(224.0,0.007007007);(225.0,0.005005005);(231.0,0.014014014);(232.0,0.037037037);(233.0,0.1161161161);(234.0,0.035035035);(235.0,0.033033033);(236.0,0.032032032);(237.0,0.009009009);(238.0,0.002002002);(239.0,0.001001001);(240.0,0.001001001);(247.0,0.024024024);(248.0,0.022022022);(249.0,0.8608608609);(250.0,0.2312312312);(251.0,0.0900900901);(252.0,0.018018018);(253.0,0.013013013);(254.0,0.005005005);(261.0,0.002002002);(263.0,0.0540540541);(264.0,0.0600600601);(265.0,0.0620620621);(266.0,0.03003003);(267.0,0.008008008);(268.0,0.003003003);(269.0,0.001001001);(275.0,0.003003003);(276.0,0.003003003);(277.0,0.007007007);(278.0,0.007007007);(279.0,0.2382382382);(280.0,0.0940940941);(281.0,0.044044044);(282.0,0.012012012);(291.0,0.004004004);(292.0,0.02002002);(293.0,0.6876876877);(294.0,0.2802802803);(295.0,0.1031031031);(296.0,0.025025025);(297.0,0.005005005);(298.0,0.002002002);(299.0,0.003003003);(300.0,0.01001001);(301.0,0.01001001);(302.0,0.007007007);(303.0,0.01001001);(304.0,0.01001001);(305.0,0.005005005);(306.0,0.006006006);(307.0,0.0520520521);(308.0,0.8588588589);(309.0,0.3613613614);(310.0,0.1341341341);(311.0,0.034034034);(312.0,0.006006006);(314.0,0.002002002);(315.0,0.005005005);(316.0,0.004004004);(317.0,0.005005005);(318.0,0.002002002);(319.0,0.001001001);(320.0,0.001001001);(321.0,0.002002002);(322.0,0.035035035);(323.0,0.8168168168);(324.0,0.3213213213);(325.0,0.1181181181);(326.0,0.032032032);(327.0,0.002002002);(328.0,0.004004004);(329.0,0.005005005);(330.0,0.007007007);(331.0,0.005005005);(332.0,0.004004004);(333.0,0.007007007);(334.0,0.005005005);(335.0,0.002002002);(336.0,0.004004004);(337.0,0.0680680681);(338.0,1.0);(339.0,0.3453453453);(340.0,0.1321321321);(341.0,0.03003003);(342.0,0.003003003)
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum	(60.0,0.015015015);(61.0,0.032032032);(62.0,0.012012012);(63.0,0.033033033);(64.0,0.005005005);(65.0,0.008008008);(66.0,0.003003003);(67.0,0.005005005);(69.0,0.003003003);(70.0,0.007007007);(71.0,0.007007007);(72.0,0.024024024);(73.0,1.0);(74.0,0.0950950951);(75.0,0.2162162162);(76.0,0.033033033);(77.0,0.0720720721);(78.0,0.011011011);(79.0,0.023023023);(80.0,0.003003003);(81.0,0.003003003);(82.0,0.002002002);(83.0,0.014014014);(84.0,0.003003003);(85.0,0.007007007);(86.0,0.002002002);(87.0,0.006006006);(88.0,0.041041041);(89.0,0.1271271271);(90.0,0.017017017);(91.0,0.028028028);(92.0,0.006006006);(93.0,0.006006006);(94.0,0.002002002);(95.0,0.005005005);(96.0,0.001001001);(97.0,0.002002002);(98.0,0.002002002);(99.0,0.005005005);(100.0,0.002002002);(101.0,0.01001001);(102.0,0.043043043);(103.0,0.026026026);(104.0,0.01001001);(105.0,0.019019019);(106.0,0.003003003);(107.0,0.008008008);(108.0,0.002002002);(109.0,0.007007007);(110.0,0.003003003);(111.0,0.003003003);(113.0,0.002002002);(114.0,0.002002002);(115.0,0.0550550551);(116.0,0.022022022);(117.0,0.0770770771);(118.0,0.025025025);(119.0,0.022022022);(120.0,0.005005005);(121.0,0.006006006);(122.0,0.003003003);(123.0,0.002002002);(124.0,0.003003003);(125.0,0.008008008);(126.0,0.001001001);(127.0,0.004004004);(128.0,0.007007007);(129.0,0.012012012);(130.0,0.01001001);(131.0,0.022022022);(132.0,0.007007007);(133.0,0.029029029);(134.0,0.005005005);(135.0,0.032032032);(136.0,0.006006006);(137.0,0.013013013);(138.0,0.002002002);(139.0,0.0520520521);(140.0,0.006006006);(141.0,0.002002002);(142.0,0.006006006);(143.0,0.01001001);(144.0,0.004004004);(145.0,0.0700700701);(146.0,0.023023023);(147.0,0.0740740741);(148.0,0.021021021);(149.0,0.017017017);(150.0,0.006006006);(151.0,0.005005005);(152.0,0.001001001);(153.0,0.001001001);(154.0,0.045045045);(155.0,0.005005005);(157.0,0.002002002);(158.0,0.003003003);(159.0,0.01001001);(160.0,0.042042042);(161.0,0.035035035);(162.0,0.008008008);(163.0,0.02002002);(164.0,0.005005005);(165.0,0.006006006);(166.0,0.006006006);(167.0,0.001001001);(171.0,0.002002002);(172.0,0.001001001);(173.0,0.012012012);(174.0,0.007007007);(175.0,0.0690690691);(176.0,0.016016016);(177.0,0.013013013);(178.0,0.005005005);(179.0,0.0630630631);(180.0,0.011011011);(181.0,0.005005005);(182.0,0.001001001);(185.0,0.002002002);(186.0,0.001001001);(187.0,0.005005005);(188.0,0.006006006);(189.0,0.019019019);(190.0,0.045045045);(191.0,0.0740740741);(192.0,0.04004004);(193.0,0.012012012);(194.0,0.003003003);(195.0,0.002002002);(201.0,0.003003003);(202.0,0.002002002);(203.0,0.043043043);(204.0,0.023023023);(205.0,0.025025025);(206.0,0.008008008);(207.0,0.01001001);(208.0,0.002002002);(209.0,0.03003003);(210.0,0.005005005);(211.0,0.001001001);(216.0,0.002002002);(217.0,0.007007007);(218.0,0.044044044);(219.0,0.1021021021);(220.0,0.026026026);(221.0,0.021021021);(222.0,0.01001001);(223.0,0.007007007);(224.0,0.002002002);(231.0,0.003003003);(232.0,0.006006006);(233.0,0.023023023);(234.0,0.007007007);(235.0,0.005005005);(236.0,0.004004004);(237.0,0.001001001);(247.0,0.005005005);(248.0,0.004004004);(249.0,0.1991991992);(250.0,0.0500500501);(251.0,0.018018018);(252.0,0.003003003);(253.0,0.003003003);(254.0,0.001001001);(263.0,0.009009009);(264.0,0.012012012);(265.0,0.011011011);(266.0,0.004004004);(267.0,0.001001001);(277.0,0.001001001);(278.0,0.001001001);(279.0,0.0530530531);(280.0,0.019019019);(281.0,0.008008008);(282.0,0.002002002);(292.0,0.002002002);(293.0,0.1431431431);(294.0,0.0540540541);(295.0,0.02002002);(296.0,0.004004004);(297.0,0.001001001);(298.0,0.001001001);(299.0,0.001001001);(300.0,0.001001001);(301.0,0.001001001);(302.0,0.001001001);(303.0,0.001001001);(304.0,0.002002002);(305.0,0.001001001);(306.0,0.001001001);(307.0,0.009009009);(308.0,0.1901901902);(309.0,0.0650650651);(310.0,0.025025025);(311.0,0.005005005);(312.0,0.001001001);(315.0,0.001001001);(316.0,0.001001001);(317.0,0.001001001);(318.0,0.001001001);(319.0,0.001001001);(322.0,0.004004004);(323.0,0.1861861862);(324.0,0.0580580581);(325.0,0.023023023);(326.0,0.004004004);(329.0,0.001001001);(330.0,0.001001001);(331.0,0.001001001);(332.0,0.001001001);(333.0,0.001001001);(334.0,0.001001001);(337.0,0.01001001);(338.0,0.2312312312);(339.0,0.0660660661);(340.0,0.026026026);(341.0,0.005005005);(342.0,0.001001001)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.051);(71.0,0.136);(72.0,0.117);(76.0,0.201);(77.0,0.28);(78.0,0.057);(79.0,0.11);(80.0,0.013);(81.0,0.033);(82.0,0.019);(83.0,0.094);(84.0,0.026);(85.0,0.108);(86.0,0.018);(87.0,0.039);(88.0,0.183);(89.0,0.544);(90.0,0.095);(91.0,0.147);(92.0,0.039);(93.0,0.035);(94.0,0.016);(95.0,0.032);(96.0,0.013);(97.0,0.025);(98.0,0.016);(99.0,0.048);(100.0,0.017);(101.0,0.064);(102.0,0.165);(103.0,0.121);(104.0,0.05);(105.0,0.081);(106.0,0.023);(107.0,0.043);(108.0,0.011);(109.0,0.04);(110.0,0.016);(111.0,0.023);(113.0,0.029);(114.0,0.016);(115.0,0.214);(116.0,0.097);(117.0,0.301);(118.0,0.125);(119.0,0.12);(120.0,0.028);(121.0,0.03);(122.0,0.016);(123.0,0.011);(124.0,0.017);(125.0,0.043);(126.0,0.012);(127.0,0.029);(128.0,0.034);(129.0,0.06);(130.0,0.048);(131.0,0.09);(132.0,0.048);(133.0,0.11);(134.0,0.032);(135.0,0.154);(136.0,0.029);(137.0,0.07);(138.0,0.012);(139.0,0.2);(140.0,0.029);(141.0,0.022);(142.0,0.024);(143.0,0.047);(144.0,0.027);(145.0,0.295);(146.0,0.113);(150.0,0.027);(151.0,0.028);(152.0,0.009);(153.0,0.008);(154.0,0.157);(155.0,0.037);(156.0,0.01);(157.0,0.009);(158.0,0.019);(159.0,0.054);(160.0,0.251);(161.0,0.151);(162.0,0.043);(163.0,0.09);(164.0,0.027);(165.0,0.037);(166.0,0.036);(167.0,0.009);(168.0,0.014);(169.0,0.009);(171.0,0.015);(172.0,0.013);(173.0,0.055);(174.0,0.033);(175.0,0.342);(176.0,0.078);(177.0,0.059);(178.0,0.025);(179.0,0.273);(180.0,0.055);(181.0,0.024);(182.0,0.009);(183.0,0.013);(185.0,0.013);(186.0,0.012);(187.0,0.03);(188.0,0.036);(189.0,0.096);(190.0,0.219);(191.0,0.338);(192.0,0.182);(193.0,0.064);(194.0,0.016);(195.0,0.011);(196.0,0.016);(199.0,0.007);(201.0,0.016);(202.0,0.013);(203.0,0.218);(204.0,0.177);(205.0,0.107);(206.0,0.051);(207.0,0.048);(208.0,0.013);(209.0,0.104);(210.0,0.028);(211.0,0.008);(213.0,0.008);(215.0,0.005);(216.0,0.019);(217.0,0.04);(218.0,0.21);(219.0,0.467);(220.0,0.112);(221.0,0.089);(222.0,0.052);(223.0,0.034);(224.0,0.015);(225.0,0.005);(231.0,0.018);(232.0,0.03);(233.0,0.092);(234.0,0.036);(235.0,0.027);(236.0,0.025);(237.0,0.014);(238.0,0.009);(239.0,0.005);(245.0,0.018);(246.0,0.009);(247.0,0.027);(248.0,0.024);(249.0,0.844);(250.0,0.205);(251.0,0.07);(252.0,0.019);(253.0,0.02);(254.0,0.008);(261.0,0.006);(263.0,0.04);(264.0,0.061);(265.0,0.056);(266.0,0.027);(267.0,0.011);(270.0,0.006);(271.0,0.007);(272.0,0.013);(273.0,0.005);(275.0,0.006);(277.0,0.009);(278.0,0.011);(279.0,0.21);(280.0,0.073);(281.0,0.038);(282.0,0.011);(291.0,0.004);(292.0,0.012);(293.0,0.592);(294.0,0.232);(295.0,0.096);(296.0,0.024);(297.0,0.01);(298.0,0.007);(299.0,0.009);(300.0,0.018);(301.0,0.01);(302.0,0.009);(303.0,0.009);(304.0,0.009);(305.0,0.011);(306.0,0.005);(307.0,0.036);(308.0,0.75);(309.0,0.283);(310.0,0.104);(311.0,0.032);(312.0,0.009);(314.0,0.004);(315.0,0.008);(316.0,0.011);(317.0,0.007);(318.0,0.008);(319.0,0.005);(321.0,0.009);(322.0,0.018);(323.0,0.751);(324.0,0.264);(325.0,0.098);(326.0,0.024);(327.0,0.009);(329.0,0.006);(330.0,0.012);(331.0,0.008);(332.0,0.008);(333.0,0.008);(334.0,0.01);(335.0,0.007);(336.0,0.007);(337.0,0.042);(338.0,1.0);(339.0,0.296);(340.0,0.118);(341.0,0.029);(342.0,0.012);(343.0,0.006)
GC-MS	EI-B	positive	Not Available	View Spectrum	(53.0,0.8);(55.0,2.8);(65.0,0.8);(67.0,0.12);(69.0,1.6);(77.0,9.6);(78.0,2.8);(79.0,0.12);(89.0,2.8);(91.0,1.6);(95.0,2.8);(105.0,0.36);(107.0,7.2);(119.0,1.2);(123.0,1.6);(133.0,15.6);(134.0,0.24);(135.0,11.6);(145.0,2.4);(148.0,1.6);(149.0,0.24);(150.0,18.8);(151.0,4.4);(161.0,2.0);(177.0,0.72);(179.0,18.8);(180.0,0.8);(193.0,4.8);(194.0,99.99);(195.0,10.8)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,2.31);(29.0,1.18);(39.0,2.47);(41.0,1.0);(45.0,3.34);(50.0,2.53);(51.0,6.16);(52.0,2.91);(53.0,2.39);(55.0,2.84);(62.0,1.81);(63.0,4.01);(65.0,2.21);(66.0,1.17);(67.0,3.03);(69.0,2.15);(76.0,1.09);(77.0,8.9);(78.0,4.8);(79.0,2.57);(81.0,1.37);(89.0,6.09);(91.0,1.8);(95.0,4.82);(105.0,7.95);(106.0,2.33);(107.0,5.22);(109.0,1.93);(117.0,4.31);(118.0,1.56);(123.0,4.93);(133.0,17.75);(134.0,5.95);(135.0,1.63);(137.0,1.09);(145.0,5.74);(148.0,4.3);(149.0,3.19);(150.0,1.24);(151.0,6.68);(152.0,1.06);(161.0,4.67);(163.0,1.09);(170.0,1.15);(177.0,8.98);(178.0,1.35);(179.0,20.73);(180.0,2.22);(193.0,6.66);(194.0,99.99);(195.0,11.69);(196.0,1.45)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,1.63);(39.0,2.52);(41.0,1.07);(45.0,2.02);(50.0,2.11);(51.0,5.71);(52.0,2.52);(53.0,1.68);(55.0,2.65);(62.0,1.19);(63.0,2.97);(65.0,1.69);(67.0,2.8);(69.0,2.03);(77.0,7.57);(78.0,4.06);(79.0,2.17);(81.0,1.08);(89.0,4.99);(91.0,1.67);(95.0,4.52);(105.0,6.61);(106.0,1.77);(107.0,4.72);(109.0,1.44);(117.0,2.15);(123.0,4.39);(133.0,13.59);(134.0,5.09);(145.0,1.02);(147.0,2.61);(148.0,2.73);(149.0,2.95);(151.0,5.08);(161.0,2.65);(177.0,17.67);(178.0,2.12);(179.0,20.38);(180.0,3.16);(193.0,2.81);(194.0,99.99);(195.0,22.11);(196.0,2.66)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(82.0,0.800801);(83.0,5.605606);(84.0,1.601602);(85.0,2.702703);(86.0,1.001001);(87.0,2.702703);(88.0,14.114114);(89.0,48.248248);(90.0,6.906907);(91.0,11.011011);(92.0,2.802803);(93.0,2.502503);(94.0,0.800801);(95.0,2.102102);(96.0,0.500501);(97.0,0.600601);(98.0,0.600601);(99.0,1.901902);(100.0,0.800801);(101.0,3.903904);(102.0,14.314314);(103.0,9.409409);(104.0,3.703704);(105.0,7.007007);(106.0,1.201201);(107.0,3.003003);(108.0,0.600601);(109.0,2.802803);(110.0,1.101101);(111.0,1.101101);(112.0,0.2002);(113.0,0.900901);(114.0,0.900901);(115.0,18.818819);(116.0,7.507508);(117.0,24.124124);(118.0,8.808809);(119.0,7.807808);(120.0,1.801802);(121.0,2.402402);(122.0,0.900901);(123.0,0.700701);(124.0,0.900901);(125.0,2.302302);(126.0,0.500501);(127.0,1.201201);(128.0,2.302302);(129.0,3.703704);(130.0,3.203203);(131.0,6.806807);(132.0,2.502503);(133.0,9.409409);(134.0,2.002002);(135.0,10.510511);(136.0,2.002002);(137.0,4.604605);(138.0,0.800801);(139.0,14.714715);(140.0,1.801802);(141.0,0.600601);(142.0,1.901902);(143.0,3.503504);(144.0,1.601602);(145.0,21.921922);(146.0,8.808809);(147.0,24.124124);(148.0,7.307307);(149.0,6.006006);(150.0,2.102102);(151.0,1.901902);(152.0,0.4004);(153.0,0.4004);(154.0,10.610611);(155.0,1.401401);(156.0,0.2002);(157.0,0.700701);(158.0,1.001001);(159.0,3.603604);(160.0,17.417417);(161.0,12.712713);(162.0,3.203203);(163.0,6.506507);(164.0,2.102102);(165.0,2.102102);(166.0,2.102102);(167.0,0.600601);(168.0,0.3003);(169.0,0.2002);(170.0,0.1001);(171.0,0.900901);(172.0,0.600601);(173.0,4.304304);(174.0,2.502503);(175.0,25.525526);(176.0,5.705706);(177.0,4.504505);(178.0,2.002002);(179.0,20.42042);(180.0,3.803804);(181.0,1.601602);(182.0,0.3003);(183.0,0.2002);(184.0,0.1001);(185.0,0.900901);(186.0,0.600601);(187.0,2.002002);(188.0,3.003003);(189.0,6.906907);(190.0,16.416416);(191.0,24.024024);(192.0,14.014014);(193.0,4.304304);(194.0,1.201201);(195.0,0.600601);(196.0,0.3003);(197.0,0.2002);(198.0,0.1001);(199.0,0.2002);(200.0,0.2002);(201.0,1.101101);(202.0,0.900901);(203.0,17.117117);(204.0,8.508509);(205.0,9.209209);(206.0,3.303303);(207.0,3.603604);(208.0,1.101101);(209.0,10.01001);(210.0,2.002002);(211.0,0.700701);(212.0,0.2002);(213.0,0.3003);(214.0,0.2002);(215.0,0.3003);(216.0,0.700701);(217.0,3.103103);(218.0,16.616617);(219.0,34.834835);(220.0,9.009009);(221.0,7.207207);(222.0,4.004004);(223.0,2.302302);(224.0,0.900901);(225.0,0.3003);(226.0,0.1001);(229.0,0.1001);(230.0,0.1001);(231.0,1.101101);(232.0,2.202202);(233.0,7.707708);(234.0,2.902903);(235.0,2.302302);(236.0,1.801802);(237.0,0.700701);(238.0,0.3003);(239.0,0.3003);(240.0,0.2002);(241.0,0.1001);(242.0,0.1001);(243.0,0.1001);(244.0,0.1001);(245.0,0.3003);(246.0,0.2002);(247.0,2.002002);(248.0,2.302302);(249.0,70.670671);(250.0,19.51952);(251.0,7.907908);(252.0,1.801802);(253.0,1.201201);(254.0,0.900901);(255.0,0.3003);(256.0,0.2002);(257.0,0.1001);(258.0,0.1001);(259.0,0.1001);(260.0,0.1001);(261.0,0.3003);(262.0,0.3003);(263.0,2.802803);(264.0,4.204204);(265.0,4.404404);(266.0,2.102102);(267.0,0.900901);(268.0,0.4004);(269.0,0.3003);(270.0,0.3003);(271.0,0.3003);(272.0,0.3003);(273.0,0.3003);(274.0,0.3003);(275.0,0.4004);(276.0,0.4004);(277.0,0.700701);(278.0,1.001001);(279.0,17.817818);(280.0,8.808809);(281.0,4.404404);(282.0,1.301301);(283.0,0.4004);(284.0,0.1001);(289.0,0.1001);(290.0,0.1001);(291.0,0.3003);(292.0,1.901902);(293.0,58.858859);(294.0,27.827828);(295.0,9.70971);(296.0,2.602603);(297.0,0.700701);(298.0,0.600601);(299.0,0.900901);(300.0,1.001001);(301.0,1.101101);(302.0,1.001001);(303.0,1.001001);(304.0,1.001001);(305.0,0.700701);(306.0,0.600601);(307.0,5.605606);(308.0,92.392392);(309.0,33.333333);(310.0,12.112112);(311.0,2.702703);(312.0,0.600601);(313.0,0.4004);(314.0,0.600601);(315.0,0.700701);(316.0,0.700701);(317.0,0.700701);(318.0,0.700701);(319.0,0.600601);(320.0,0.3003);(321.0,0.600601);(322.0,4.504505);(323.0,100.0);(324.0,31.031031);(325.0,11.911912);(326.0,2.402402);(327.0,0.500501);(328.0,0.500501);(329.0,0.800801);(330.0,0.900901);(331.0,0.900901);(332.0,0.900901);(333.0,0.900901);(334.0,0.800801);(335.0,0.3003);(336.0,0.4004);(337.0,10.810811);(338.0,81.181181);(339.0,21.121121);(340.0,7.207207);(341.0,1.301301);(342.0,0.3003);(343.0,0.1001)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(82.0,1.601602);(83.0,9.009009);(84.0,2.802803);(85.0,4.204204);(86.0,1.701702);(87.0,4.604605);(88.0,22.322322);(89.0,79.479479);(90.0,11.411411);(91.0,18.618619);(92.0,4.504505);(93.0,3.803804);(94.0,1.301301);(95.0,3.503504);(96.0,0.900901);(97.0,1.101101);(98.0,1.101101);(99.0,3.303303);(100.0,1.401401);(101.0,6.606607);(102.0,23.523524);(103.0,16.616617);(104.0,6.506507);(105.0,12.212212);(106.0,2.202202);(107.0,5.105105);(108.0,1.101101);(109.0,4.904905);(110.0,1.901902);(111.0,1.801802);(112.0,0.3003);(113.0,1.401401);(114.0,1.601602);(115.0,31.231231);(116.0,12.612613);(117.0,42.342342);(118.0,14.814815);(119.0,13.613614);(120.0,3.103103);(121.0,4.204204);(122.0,1.601602);(123.0,1.201201);(124.0,1.401401);(125.0,3.703704);(126.0,0.800801);(127.0,2.202202);(128.0,4.104104);(129.0,6.406406);(130.0,5.405405);(131.0,11.711712);(132.0,4.004004);(133.0,16.216216);(134.0,3.303303);(135.0,17.817818);(136.0,3.403403);(137.0,7.607608);(138.0,1.201201);(139.0,20.620621);(140.0,2.402402);(141.0,1.001001);(142.0,2.802803);(143.0,5.305305);(144.0,2.402402);(145.0,34.634635);(146.0,13.213213);(147.0,37.237237);(148.0,11.711712);(149.0,9.90991);(150.0,3.403403);(151.0,3.003003);(152.0,0.800801);(153.0,0.600601);(154.0,14.814815);(155.0,2.002002);(156.0,0.3003);(157.0,1.101101);(158.0,1.701702);(159.0,6.006006);(160.0,28.328328);(161.0,20.520521);(162.0,5.005005);(163.0,11.511512);(164.0,3.103103);(165.0,3.503504);(166.0,3.403403);(167.0,0.900901);(168.0,0.4004);(169.0,0.3003);(170.0,0.2002);(171.0,1.301301);(172.0,1.001001);(173.0,6.606607);(174.0,3.803804);(175.0,39.93994);(176.0,8.708709);(177.0,6.906907);(178.0,3.203203);(179.0,31.931932);(180.0,5.805806);(181.0,2.502503);(182.0,0.500501);(183.0,0.3003);(184.0,0.3003);(185.0,1.401401);(186.0,0.900901);(187.0,3.103103);(188.0,4.504505);(189.0,10.810811);(190.0,26.026026);(191.0,38.438438);(192.0,19.71972);(193.0,6.306306);(194.0,1.701702);(195.0,1.001001);(196.0,0.4004);(197.0,0.3003);(198.0,0.2002);(199.0,0.4004);(200.0,0.3003);(201.0,1.601602);(202.0,1.201201);(203.0,26.026026);(204.0,12.312312);(205.0,13.213213);(206.0,4.504505);(207.0,4.904905);(208.0,1.401401);(209.0,12.712713);(210.0,2.502503);(211.0,0.900901);(212.0,0.3003);(213.0,0.500501);(214.0,0.3003);(215.0,0.4004);(216.0,1.001001);(217.0,4.304304);(218.0,25.725726);(219.0,51.251251);(220.0,12.912913);(221.0,10.41041);(222.0,4.904905);(223.0,3.303303);(224.0,1.101101);(225.0,0.4004);(226.0,0.1001);(229.0,0.2002);(230.0,0.2002);(231.0,1.501502);(232.0,3.103103);(233.0,10.910911);(234.0,3.703704);(235.0,3.003003);(236.0,2.302302);(237.0,1.001001);(238.0,0.4004);(239.0,0.4004);(240.0,0.2002);(241.0,0.2002);(242.0,0.1001);(243.0,0.2002);(244.0,0.2002);(245.0,0.3003);(246.0,0.3003);(247.0,2.602603);(248.0,2.702703);(249.0,100.0);(250.0,27.127127);(251.0,9.409409);(252.0,1.901902);(253.0,1.701702);(254.0,0.800801);(255.0,0.3003);(256.0,0.2002);(257.0,0.1001);(258.0,0.1001);(259.0,0.2002);(260.0,0.2002);(261.0,0.4004);(262.0,0.3003);(263.0,4.304304);(264.0,5.705706);(265.0,5.505506);(266.0,2.302302);(267.0,0.900901);(268.0,0.4004);(269.0,0.3003);(270.0,0.3003);(271.0,0.3003);(272.0,0.3003);(273.0,0.4004);(274.0,0.4004);(275.0,0.500501);(276.0,0.4004);(277.0,0.800801);(278.0,1.001001);(279.0,20.520521);(280.0,8.408408);(281.0,3.303303);(282.0,1.001001);(283.0,0.3003);(284.0,0.1001);(289.0,0.1001);(290.0,0.1001);(291.0,0.3003);(292.0,2.402402);(293.0,65.265265);(294.0,25.525526);(295.0,9.209209);(296.0,2.202202);(297.0,0.700701);(298.0,0.500501);(299.0,0.700701);(300.0,0.800801);(301.0,1.001001);(302.0,0.900901);(303.0,1.001001);(304.0,0.900901);(305.0,0.600601);(306.0,0.600601);(307.0,5.505506);(308.0,76.376376);(309.0,27.527528);(310.0,10.21021);(311.0,2.402402);(312.0,0.600601);(313.0,0.3003);(314.0,0.4004);(315.0,0.500501);(316.0,0.500501);(317.0,0.600601);(318.0,0.500501);(319.0,0.500501);(320.0,0.3003);(321.0,0.4004);(322.0,3.303303);(323.0,73.673674);(324.0,24.024024);(325.0,9.309309);(326.0,2.002002);(327.0,0.500501);(328.0,0.3003);(329.0,0.600601);(330.0,0.700701);(331.0,0.700701);(332.0,0.800801);(333.0,0.700701);(334.0,0.600601);(335.0,0.3003);(336.0,0.3003);(337.0,5.905906);(338.0,92.292292);(339.0,26.126126);(340.0,10.31031);(341.0,2.102102);(342.0,0.4004);(343.0,0.1001)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,3.903904);(86.0,1.301301);(87.0,3.603604);(88.0,19.71972);(89.0,72.572573);(90.0,9.70971);(91.0,16.516517);(92.0,3.603604);(93.0,3.903904);(94.0,1.501502);(95.0,3.303303);(96.0,0.4004);(97.0,1.201201);(98.0,0.900901);(99.0,3.303303);(100.0,0.800801);(101.0,5.505506);(102.0,21.321321);(103.0,14.314314);(104.0,5.505506);(105.0,10.910911);(106.0,1.801802);(107.0,5.205205);(108.0,0.700701);(109.0,4.504505);(110.0,2.202202);(111.0,1.901902);(112.0,0.2002);(113.0,0.900901);(114.0,1.501502);(115.0,28.328328);(116.0,11.811812);(117.0,41.541542);(118.0,13.813814);(119.0,12.612613);(120.0,3.303303);(121.0,4.604605);(122.0,1.601602);(123.0,1.101101);(124.0,1.601602);(125.0,4.104104);(126.0,0.4004);(127.0,2.402402);(128.0,4.104104);(129.0,6.906907);(130.0,5.705706);(131.0,11.811812);(132.0,4.304304);(133.0,16.616617);(134.0,3.503504);(135.0,18.618619);(136.0,3.803804);(137.0,8.108108);(138.0,1.301301);(139.0,21.621622);(140.0,2.902903);(141.0,0.800801);(142.0,2.802803);(143.0,5.505506);(144.0,2.702703);(145.0,36.236236);(146.0,12.412412);(147.0,37.937938);(148.0,11.411411);(149.0,9.70971);(150.0,3.403403);(151.0,3.503504);(152.0,0.500501);(153.0,0.2002);(154.0,17.917918);(155.0,2.602603);(156.0,0.3003);(157.0,0.800801);(158.0,1.701702);(159.0,6.006006);(160.0,26.426426);(161.0,20.820821);(162.0,5.205205);(163.0,11.111111);(164.0,3.603604);(165.0,3.903904);(166.0,3.803804);(167.0,0.800801);(168.0,0.1001);(170.0,0.2002);(171.0,1.001001);(172.0,0.900901);(173.0,7.807808);(174.0,4.204204);(175.0,39.83984);(176.0,9.309309);(177.0,7.307307);(178.0,3.403403);(179.0,32.632633);(180.0,6.106106);(181.0,2.502503);(182.0,0.2002);(185.0,1.201201);(186.0,0.800801);(187.0,3.203203);(188.0,4.604605);(189.0,11.111111);(190.0,25.425425);(191.0,38.138138);(192.0,20.520521);(193.0,7.207207);(194.0,1.901902);(195.0,0.900901);(196.0,0.2002);(199.0,0.1001);(200.0,0.2002);(201.0,1.401401);(202.0,0.900901);(203.0,24.724725);(204.0,12.512513);(205.0,12.612613);(206.0,4.704705);(207.0,5.305305);(208.0,1.201201);(209.0,13.213213);(210.0,2.302302);(211.0,0.800801);(213.0,0.2002);(214.0,0.1001);(215.0,0.3003);(216.0,0.800801);(217.0,3.903904);(218.0,24.624625);(219.0,51.151151);(220.0,12.612613);(221.0,10.510511);(222.0,5.505506);(223.0,3.803804);(224.0,0.700701);(225.0,0.500501);(231.0,1.401401);(232.0,3.703704);(233.0,11.611612);(234.0,3.503504);(235.0,3.303303);(236.0,3.203203);(237.0,0.900901);(238.0,0.2002);(239.0,0.1001);(240.0,0.1001);(247.0,2.402402);(248.0,2.202202);(249.0,86.086086);(250.0,23.123123);(251.0,9.009009);(252.0,1.801802);(253.0,1.301301);(254.0,0.500501);(261.0,0.2002);(263.0,5.405405);(264.0,6.006006);(265.0,6.206206);(266.0,3.003003);(267.0,0.800801);(268.0,0.3003);(269.0,0.1001);(275.0,0.3003);(276.0,0.3003);(277.0,0.700701);(278.0,0.700701);(279.0,23.823824);(280.0,9.409409);(281.0,4.404404);(282.0,1.201201);(291.0,0.4004);(292.0,2.002002);(293.0,68.768769);(294.0,28.028028);(295.0,10.31031);(296.0,2.502503);(297.0,0.500501);(298.0,0.2002);(299.0,0.3003);(300.0,1.001001);(301.0,1.001001);(302.0,0.700701);(303.0,1.001001);(304.0,1.001001);(305.0,0.500501);(306.0,0.600601);(307.0,5.205205);(308.0,85.885886);(309.0,36.136136);(310.0,13.413413);(311.0,3.403403);(312.0,0.600601);(314.0,0.2002);(315.0,0.500501);(316.0,0.4004);(317.0,0.500501);(318.0,0.2002);(319.0,0.1001);(320.0,0.1001);(321.0,0.2002);(322.0,3.503504);(323.0,81.681682);(324.0,32.132132);(325.0,11.811812);(326.0,3.203203);(327.0,0.2002);(328.0,0.4004);(329.0,0.500501);(330.0,0.700701);(331.0,0.500501);(332.0,0.4004);(333.0,0.700701);(334.0,0.500501);(335.0,0.2002);(336.0,0.4004);(337.0,6.806807);(338.0,100.0);(339.0,34.534535);(340.0,13.213213);(341.0,3.003003);(342.0,0.3003)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(60.0,1.501502);(61.0,3.203203);(62.0,1.201201);(63.0,3.303303);(64.0,0.500501);(65.0,0.800801);(66.0,0.3003);(67.0,0.500501);(69.0,0.3003);(70.0,0.700701);(71.0,0.700701);(72.0,2.402402);(73.0,100.0);(74.0,9.50951);(75.0,21.621622);(76.0,3.303303);(77.0,7.207207);(78.0,1.101101);(79.0,2.302302);(80.0,0.3003);(81.0,0.3003);(82.0,0.2002);(83.0,1.401401);(84.0,0.3003);(85.0,0.700701);(86.0,0.2002);(87.0,0.600601);(88.0,4.104104);(89.0,12.712713);(90.0,1.701702);(91.0,2.802803);(92.0,0.600601);(93.0,0.600601);(94.0,0.2002);(95.0,0.500501);(96.0,0.1001);(97.0,0.2002);(98.0,0.2002);(99.0,0.500501);(100.0,0.2002);(101.0,1.001001);(102.0,4.304304);(103.0,2.602603);(104.0,1.001001);(105.0,1.901902);(106.0,0.3003);(107.0,0.800801);(108.0,0.2002);(109.0,0.700701);(110.0,0.3003);(111.0,0.3003);(113.0,0.2002);(114.0,0.2002);(115.0,5.505506);(116.0,2.202202);(117.0,7.707708);(118.0,2.502503);(119.0,2.202202);(120.0,0.500501);(121.0,0.600601);(122.0,0.3003);(123.0,0.2002);(124.0,0.3003);(125.0,0.800801);(126.0,0.1001);(127.0,0.4004);(128.0,0.700701);(129.0,1.201201);(130.0,1.001001);(131.0,2.202202);(132.0,0.700701);(133.0,2.902903);(134.0,0.500501);(135.0,3.203203);(136.0,0.600601);(137.0,1.301301);(138.0,0.2002);(139.0,5.205205);(140.0,0.600601);(141.0,0.2002);(142.0,0.600601);(143.0,1.001001);(144.0,0.4004);(145.0,7.007007);(146.0,2.302302);(147.0,7.407407);(148.0,2.102102);(149.0,1.701702);(150.0,0.600601);(151.0,0.500501);(152.0,0.1001);(153.0,0.1001);(154.0,4.504505);(155.0,0.500501);(157.0,0.2002);(158.0,0.3003);(159.0,1.001001);(160.0,4.204204);(161.0,3.503504);(162.0,0.800801);(163.0,2.002002);(164.0,0.500501);(165.0,0.600601);(166.0,0.600601);(167.0,0.1001);(171.0,0.2002);(172.0,0.1001);(173.0,1.201201);(174.0,0.700701);(175.0,6.906907);(176.0,1.601602);(177.0,1.301301);(178.0,0.500501);(179.0,6.306306);(180.0,1.101101);(181.0,0.500501);(182.0,0.1001);(185.0,0.2002);(186.0,0.1001);(187.0,0.500501);(188.0,0.600601);(189.0,1.901902);(190.0,4.504505);(191.0,7.407407);(192.0,4.004004);(193.0,1.201201);(194.0,0.3003);(195.0,0.2002);(201.0,0.3003);(202.0,0.2002);(203.0,4.304304);(204.0,2.302302);(205.0,2.502503);(206.0,0.800801);(207.0,1.001001);(208.0,0.2002);(209.0,3.003003);(210.0,0.500501);(211.0,0.1001);(216.0,0.2002);(217.0,0.700701);(218.0,4.404404);(219.0,10.21021);(220.0,2.602603);(221.0,2.102102);(222.0,1.001001);(223.0,0.700701);(224.0,0.2002);(231.0,0.3003);(232.0,0.600601);(233.0,2.302302);(234.0,0.700701);(235.0,0.500501);(236.0,0.4004);(237.0,0.1001);(247.0,0.500501);(248.0,0.4004);(249.0,19.91992);(250.0,5.005005);(251.0,1.801802);(252.0,0.3003);(253.0,0.3003);(254.0,0.1001);(263.0,0.900901);(264.0,1.201201);(265.0,1.101101);(266.0,0.4004);(267.0,0.1001);(277.0,0.1001);(278.0,0.1001);(279.0,5.305305);(280.0,1.901902);(281.0,0.800801);(282.0,0.2002);(292.0,0.2002);(293.0,14.314314);(294.0,5.405405);(295.0,2.002002);(296.0,0.4004);(297.0,0.1001);(298.0,0.1001);(299.0,0.1001);(300.0,0.1001);(301.0,0.1001);(302.0,0.1001);(303.0,0.1001);(304.0,0.2002);(305.0,0.1001);(306.0,0.1001);(307.0,0.900901);(308.0,19.019019);(309.0,6.506507);(310.0,2.502503);(311.0,0.500501);(312.0,0.1001);(315.0,0.1001);(316.0,0.1001);(317.0,0.1001);(318.0,0.1001);(319.0,0.1001);(322.0,0.4004);(323.0,18.618619);(324.0,5.805806);(325.0,2.302302);(326.0,0.4004);(329.0,0.1001);(330.0,0.1001);(331.0,0.1001);(332.0,0.1001);(333.0,0.1001);(334.0,0.1001);(337.0,1.001001);(338.0,23.123123);(339.0,6.606607);(340.0,2.602603);(341.0,0.500501);(342.0,0.1001)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.051);(71.0,0.136);(72.0,0.117);(76.0,0.201);(77.0,0.28);(78.0,0.057);(79.0,0.11);(80.0,0.013);(81.0,0.033);(82.0,0.019);(83.0,0.094);(84.0,0.026);(85.0,0.108);(86.0,0.018);(87.0,0.039);(88.0,0.183);(89.0,0.544);(90.0,0.095);(91.0,0.147);(92.0,0.039);(93.0,0.035);(94.0,0.016);(95.0,0.032);(96.0,0.013);(97.0,0.025);(98.0,0.016);(99.0,0.048);(100.0,0.017);(101.0,0.064);(102.0,0.165);(103.0,0.121);(104.0,0.05);(105.0,0.081);(106.0,0.023);(107.0,0.043);(108.0,0.011);(109.0,0.04);(110.0,0.016);(111.0,0.023);(113.0,0.029);(114.0,0.016);(115.0,0.214);(116.0,0.097);(117.0,0.301);(118.0,0.125);(119.0,0.12);(120.0,0.028);(121.0,0.03);(122.0,0.016);(123.0,0.011);(124.0,0.017);(125.0,0.043);(126.0,0.012);(127.0,0.029);(128.0,0.034);(129.0,0.06);(130.0,0.048);(131.0,0.09);(132.0,0.048);(133.0,0.11);(134.0,0.032);(135.0,0.154);(136.0,0.029);(137.0,0.07);(138.0,0.012);(139.0,0.2);(140.0,0.029);(141.0,0.022);(142.0,0.024);(143.0,0.047);(144.0,0.027);(145.0,0.295);(146.0,0.113);(150.0,0.027);(151.0,0.028);(152.0,0.009);(153.0,0.008);(154.0,0.157);(155.0,0.037);(156.0,0.01);(157.0,0.009);(158.0,0.019);(159.0,0.054);(160.0,0.251);(161.0,0.151);(162.0,0.043);(163.0,0.09);(164.0,0.027);(165.0,0.037);(166.0,0.036);(167.0,0.009);(168.0,0.014);(169.0,0.009);(171.0,0.015);(172.0,0.013);(173.0,0.055);(174.0,0.033);(175.0,0.342);(176.0,0.078);(177.0,0.059);(178.0,0.025);(179.0,0.273);(180.0,0.055);(181.0,0.024);(182.0,0.009);(183.0,0.013);(185.0,0.013);(186.0,0.012);(187.0,0.03);(188.0,0.036);(189.0,0.096);(190.0,0.219);(191.0,0.338);(192.0,0.182);(193.0,0.064);(194.0,0.016);(195.0,0.011);(196.0,0.016);(199.0,0.007);(201.0,0.016);(202.0,0.013);(203.0,0.218);(204.0,0.177);(205.0,0.107);(206.0,0.051);(207.0,0.048);(208.0,0.013);(209.0,0.104);(210.0,0.028);(211.0,0.008);(213.0,0.008);(215.0,0.005);(216.0,0.019);(217.0,0.04);(218.0,0.21);(219.0,0.467);(220.0,0.112);(221.0,0.089);(222.0,0.052);(223.0,0.034);(224.0,0.015);(225.0,0.005);(231.0,0.018);(232.0,0.03);(233.0,0.092);(234.0,0.036);(235.0,0.027);(236.0,0.025);(237.0,0.014);(238.0,0.009);(239.0,0.005);(245.0,0.018);(246.0,0.009);(247.0,0.027);(248.0,0.024);(249.0,0.844);(250.0,0.205);(251.0,0.07);(252.0,0.019);(253.0,0.02);(254.0,0.008);(261.0,0.006);(263.0,0.04);(264.0,0.061);(265.0,0.056);(266.0,0.027);(267.0,0.011);(270.0,0.006);(271.0,0.007);(272.0,0.013);(273.0,0.005);(275.0,0.006);(277.0,0.009);(278.0,0.011);(279.0,0.21);(280.0,0.073);(281.0,0.038);(282.0,0.011);(291.0,0.004);(292.0,0.012);(293.0,0.592);(294.0,0.232);(295.0,0.096);(296.0,0.024);(297.0,0.01);(298.0,0.007);(299.0,0.009);(300.0,0.018);(301.0,0.01);(302.0,0.009);(303.0,0.009);(304.0,0.009);(305.0,0.011);(306.0,0.005);(307.0,0.036);(308.0,0.75);(309.0,0.283);(310.0,0.104);(311.0,0.032);(312.0,0.009);(314.0,0.004);(315.0,0.008);(316.0,0.011);(317.0,0.007);(318.0,0.008);(319.0,0.005);(321.0,0.009);(322.0,0.018);(323.0,0.751);(324.0,0.264);(325.0,0.098);(326.0,0.024);(327.0,0.009);(329.0,0.006);(330.0,0.012);(331.0,0.008);(332.0,0.008);(333.0,0.008);(334.0,0.01);(335.0,0.007);(336.0,0.007);(337.0,0.042);(338.0,1.0);(339.0,0.296);(340.0,0.118);(341.0,0.029);(342.0,0.012);(343.0,0.006)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,4.604605);(86.0,1.301301);(87.0,4.304304);(88.0,23.123123);(89.0,87.487487);(90.0,12.212212);(91.0,20.22022);(92.0,4.404404);(93.0,4.204204);(94.0,1.201201);(95.0,3.503504);(96.0,0.700701);(97.0,1.001001);(98.0,1.001001);(99.0,3.303303);(100.0,1.401401);(101.0,6.406406);(102.0,24.224224);(103.0,16.816817);(104.0,6.406406);(105.0,13.213213);(106.0,1.901902);(107.0,5.405405);(108.0,1.001001);(109.0,4.804805);(110.0,1.601602);(111.0,1.701702);(112.0,0.2002);(113.0,1.101101);(114.0,1.101101);(115.0,31.031031);(116.0,12.812813);(117.0,44.444444);(118.0,15.715716);(119.0,14.214214);(120.0,2.902903);(121.0,4.104104);(122.0,1.401401);(123.0,1.101101);(124.0,1.301301);(125.0,3.603604);(126.0,0.600601);(127.0,1.801802);(128.0,3.703704);(129.0,6.606607);(130.0,5.705706);(131.0,12.212212);(132.0,4.004004);(133.0,17.717718);(134.0,3.203203);(135.0,19.61962);(136.0,3.303303);(137.0,8.108108);(138.0,1.001001);(139.0,21.821822);(140.0,2.302302);(141.0,0.800801);(142.0,2.602603);(143.0,4.804805);(144.0,2.102102);(145.0,38.438438);(146.0,12.712713);(147.0,38.038038);(148.0,11.811812);(149.0,10.21021);(150.0,3.103103);(151.0,2.602603);(152.0,0.500501);(153.0,0.4004);(154.0,15.915916);(155.0,1.901902);(156.0,0.2002);(157.0,0.900901);(158.0,1.501502);(159.0,6.006006);(160.0,30.830831);(161.0,22.122122);(162.0,5.005005);(163.0,12.012012);(164.0,2.702703);(165.0,3.103103);(166.0,3.103103);(167.0,0.700701);(168.0,0.3003);(169.0,0.2002);(170.0,0.1001);(171.0,1.101101);(172.0,0.800801);(173.0,6.606607);(174.0,3.503504);(175.0,42.842843);(176.0,8.908909);(177.0,7.007007);(178.0,2.602603);(179.0,33.533534);(180.0,5.705706);(181.0,2.302302);(182.0,0.4004);(183.0,0.2002);(184.0,0.1001);(185.0,1.201201);(186.0,0.700701);(187.0,2.602603);(188.0,4.104104);(189.0,11.111111);(190.0,26.326326);(191.0,39.239239);(192.0,19.81982);(193.0,6.006006);(194.0,1.401401);(195.0,0.800801);(196.0,0.3003);(197.0,0.2002);(199.0,0.2002);(200.0,0.2002);(201.0,1.301301);(202.0,0.700701);(203.0,25.525526);(204.0,11.811812);(205.0,12.812813);(206.0,3.903904);(207.0,5.305305);(208.0,1.201201);(209.0,12.412412);(210.0,2.002002);(211.0,0.700701);(212.0,0.1001);(213.0,0.3003);(214.0,0.1001);(215.0,0.3003);(216.0,0.700701);(217.0,3.403403);(218.0,25.225225);(219.0,50.750751);(220.0,12.312312);(221.0,10.11011);(222.0,4.104104);(223.0,2.802803);(224.0,0.600601);(225.0,0.3003);(229.0,0.1001);(230.0,0.1001);(231.0,1.301301);(232.0,2.802803);(233.0,10.610611);(234.0,2.902903);(235.0,2.602603);(236.0,2.102102);(237.0,0.800801);(238.0,0.3003);(239.0,0.2002);(240.0,0.1001);(243.0,0.1001);(245.0,0.2002);(246.0,0.1001);(247.0,2.002002);(248.0,1.801802);(249.0,98.498498);(250.0,23.323323);(251.0,8.208208);(252.0,1.201201);(253.0,1.201201);(254.0,0.4004);(255.0,0.1001);(256.0,0.1001);(257.0,0.1001);(259.0,0.1001);(261.0,0.3003);(262.0,0.2002);(263.0,4.304304);(264.0,6.606607);(265.0,5.505506);(266.0,1.901902);(267.0,0.600601);(268.0,0.2002);(269.0,0.2002);(270.0,0.2002);(271.0,0.2002);(272.0,0.2002);(273.0,0.2002);(274.0,0.2002);(275.0,0.3003);(276.0,0.2002);(277.0,0.600601);(278.0,0.600601);(279.0,25.425425);(280.0,9.009009);(281.0,3.303303);(282.0,0.700701);(283.0,0.2002);(291.0,0.2002);(292.0,1.401401);(293.0,76.876877);(294.0,23.923924);(295.0,9.209209);(296.0,1.801802);(297.0,0.500501);(298.0,0.3003);(299.0,0.4004);(300.0,0.600601);(301.0,0.600601);(302.0,0.600601);(303.0,0.600601);(304.0,0.600601);(305.0,0.4004);(306.0,0.3003);(307.0,4.404404);(308.0,89.88989);(309.0,29.62963);(310.0,11.511512);(311.0,2.302302);(312.0,0.500501);(313.0,0.2002);(314.0,0.3003);(315.0,0.4004);(316.0,0.4004);(317.0,0.4004);(318.0,0.4004);(319.0,0.3003);(320.0,0.1001);(321.0,0.2002);(322.0,2.302302);(323.0,85.785786);(324.0,29.129129);(325.0,11.011011);(326.0,2.202202);(327.0,0.4004);(328.0,0.2002);(329.0,0.4004);(330.0,0.600601);(331.0,0.600601);(332.0,0.600601);(333.0,0.600601);(334.0,0.500501);(335.0,0.2002);(336.0,0.1001);(337.0,5.005005);(338.0,100.0);(339.0,30.530531);(340.0,11.811812);(341.0,2.302302);(342.0,0.4004);(343.0,0.1001);(344.0,0.1001);(346.0,0.1001);(360.0,0.1001);(362.0,0.1001)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.131660605);(43.98927962,1.880855153);(44.99710422,5.0044983);(49.00727602,1.270438955);(108.020578,1.161046029);(109.0284026,2.375082543);(122.0362272,2.30810953);(123.0440518,1.999417287);(124.0518764,2.134352424);(133.0284026,1.837324086);(134.0362272,2.720226786);(135.0440518,5.014539096);(146.0362272,2.93959659);(147.0440518,3.147819117);(148.0518764,9.276038706);(149.059701,5.4153356);(150.0311413,1.174615168);(150.0675256,7.441375613);(159.0440518,1.167680109);(162.0311413,1.510085225);(163.0389659,1.673312374);(164.0467905,2.640715104);(165.0546151,1.738087546);(166.0624397,1.801192251);(176.0467905,5.075455434);(177.0546151,5.601624202);(178.0260554,2.74690439);(179.03388,4.047610755);(193.0495292,2.267321059);(194.0573538,10.31238472);(195.0607586,1.185295245)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.03115062,1.616546629);(71.03115062,0.883882878);(73.04679982,10.75364602);(74.04796012,0.9201490168);(75.02606472,2.942944114);(89.04171392,2.160943568);(90.04953852,0.7942729581);(195.0835756,0.8411153189);(205.0679264,1.285178908);(207.0835756,1.274482668);(219.0835756,0.8059382428);(221.0992248,2.575462935);(237.0941389,1.001709279);(248.0863143,0.8127206539);(249.0941389,3.989635355);(250.0965768,0.7972500039);(251.0734038,1.966247201);(264.0812284,0.8464280659);(265.0710659,0.8766981643);(265.089053,3.131788373);(266.0968776,1.632913838);(267.0867151,0.985343616);(267.1047022,1.635516004);(269.1023643,0.9808085336);(279.0867151,1.137768998);(293.1023643,1.483058554);(322.105103,1.568433582);(323.1129276,7.630978084);(324.1149254,2.091860557);(325.1126396,0.8352540554);(338.1364014,1.010632121)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(43.98927962,0.8805982837);(44.99710422,2.397859355);(92.99710422,0.7872568083);(108.020578,0.8242583351);(109.0284026,1.688354113);(122.0362272,1.638590092);(123.0440518,1.419441024);(124.0518764,1.515235169);(133.0284026,1.234097781);(134.0362272,1.931163405);(135.0440518,2.895552127);(146.0362272,1.525728426);(147.0440518,2.802966789);(148.0518764,5.555692505);(149.059701,3.083317005);(150.0311413,0.950036854);(150.0675256,3.813766439);(151.0389659,1.125265949);(161.0233167,0.9609129634);(162.0311413,1.072050808);(163.0389659,1.187930226);(164.0467905,1.874715887);(165.0546151,1.233915893);(166.0624397,1.278715649);(176.0467905,5.910859393);(177.0546151,2.657893497);(178.0260554,1.950102566);(179.03388,2.900018482);(193.0495292,1.60963324);(194.0573538,7.580434853);(195.0607586,0.8712876446)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(43.98927962,0.8805982837);(44.99710422,2.397859355);(92.99710422,0.7872568083);(108.020578,0.8242583351);(109.0284026,1.688354113);(122.0362272,1.638590092);(123.0440518,1.419441024);(124.0518764,1.515235169);(133.0284026,1.234097781);(134.0362272,1.931163405);(135.0440518,2.895552127);(146.0362272,1.525728426);(147.0440518,2.802966789);(148.0518764,5.555692505);(149.059701,3.083317005);(150.0311413,0.950036854);(150.0675256,3.813766439);(151.0389659,1.125265949);(161.0233167,0.9609129634);(162.0311413,1.072050808);(163.0389659,1.187930226);(164.0467905,1.874715887);(165.0546151,1.233915893);(166.0624397,1.278715649);(176.0467905,5.910859393);(177.0546151,2.657893497);(178.0260554,1.950102566);(179.03388,2.900018482);(193.0495292,1.60963324);(194.0573538,7.580434853);(195.0607586,0.8712876446)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.8868466354);(71.03115062,0.7338580513);(73.04679982,7.025781863);(97.02840262,0.8847370353);(107.0127534,1.03950542);(109.0284026,1.368075862);(119.0127534,0.6757814901);(123.0440518,0.9261329106);(165.0546151,1.25996851);(193.0495292,2.523226124);(194.0573538,2.639995122);(195.0651784,1.215784868);(205.0679264,1.908630206);(207.0471913,0.7653651419);(207.0835756,1.588176755);(219.0835756,1.066190372);(220.0914002,1.41760823);(221.0628405,1.035265973);(221.0992248,2.013871563);(222.0706651,0.7356099036);(222.1070494,0.9424195251);(223.0784897,1.121889391);(233.0628405,1.613854131);(236.0863143,0.8578911085);(248.0863143,1.290900875);(249.0941389,3.330776821);(250.0655792,1.707151875);(251.0734038,7.048973767);(252.0757847,1.330220548);(265.089053,0.6804860768);(266.0968776,1.89517478)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(57.01550142,1.469678507);(59.03115062,1.603679331);(71.03115062,1.444006659);(72.03897522,0.8381738212);(73.01041552,0.9440325961);(73.04679982,10.45529844);(74.04796012,0.8946205373);(74.05462442,1.162457042);(75.02606472,3.161512831);(75.06244902,1.088031397);(89.04171392,2.962314365);(90.04953852,1.184606234);(91.05736312,0.9001143292);(135.0440518,0.845725051);(147.0440518,1.890630125);(148.0518764,2.242715926);(149.059701,4.829489953);(150.0675256,1.924006469);(151.0753502,0.8684064909);(176.0467905,0.9029633078);(177.0546151,4.089108656);(193.0495292,2.312968381);(194.0573538,1.955423292);(195.0651784,1.318742365);(223.0784897,0.8640705077);(236.0863143,0.8616041601);(249.0941389,1.068406587);(250.0655792,1.481301014);(251.0734038,7.063505213);(252.0757847,1.332962795);(266.0968776,2.197102965)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.03857442,0.7183331394);(55.05422362,1.057272289);(57.06987282,2.213481195);(59.03115062,0.9661240726);(59.08552202,0.754364572);(75.02606472,0.9255675949);(107.0127534,0.8616737523);(109.0284026,1.284870356);(123.0440518,1.017596192);(165.0546151,1.095284565);(193.0495292,2.038174739);(194.0573538,2.167347697);(195.0471913,0.7003588272);(195.0651784,1.165961135);(205.0679264,1.933062824);(207.0471913,0.9267382089);(207.0835756,2.317679515);(209.0992248,1.255564076);(221.0628405,1.145147052);(233.0628405,1.577335575);(235.0421054,0.7194020436);(235.0784897,1.415089657);(237.0577546,3.537095832);(250.0655792,1.521707216);(251.0734038,4.699084571);(252.0757847,0.8867700545);(252.0812284,2.401607891);(253.089053,2.997135284);(292.1125268,0.8800355755);(293.1203514,3.633066425);(294.1228946,0.8108754318)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,1.077785686);(57.01550142,1.057777031);(57.06987282,2.921692965);(59.03115062,3.140048459);(59.08552202,0.7899011516);(73.01041552,1.511055877);(75.02606472,6.508715561);(77.04171392,2.069179616);(115.0937474,0.9611447878);(117.0730123,1.775400439);(131.0886615,0.9424087913);(147.0440518,1.083297071);(148.0518764,1.035067899);(149.059701,2.460101073);(150.0675256,0.8879757402);(177.0546151,2.893332822);(179.0702643,1.686743043);(193.0495292,1.62554091);(194.0573538,1.681272984);(195.0651784,1.239068075);(221.0628405,0.8822110416);(223.0784897,0.855844276);(235.0421054,0.7739569382);(237.0577546,2.650485341);(250.0655792,1.690835302);(251.0734038,5.114234903);(252.0757847,0.9651135865);(252.0812284,2.773461319);(253.089053,1.358306985);(292.1125268,0.8061699917);(293.1203514,2.264735606)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,0.7544923386);(57.06987282,1.278921403);(59.03115062,1.626375925);(73.01041552,1.10857005);(75.02606472,3.30449187);(205.0679264,0.9273543493);(207.0835756,1.745778766);(233.0628405,0.9507523789);(235.0784897,1.964384565);(251.0734038,3.597260855);(252.0757847,0.6788435399);(291.1410865,1.249442364);(307.0816292,2.257580132);(307.1360006,1.260573065);(309.0972784,7.679421172);(309.1336627,0.7070816673);(309.1516498,1.242626918);(310.0992134,2.016873165);(311.0968297,0.8173485991);(311.1129276,2.467520777);(311.1493119,0.7038277427);(335.1493119,0.8383595678);(351.144226,2.402951013);(352.1463347,0.7139536855);(365.1598752,3.834800289);(366.1620332,1.183455164);(366.1676998,1.040391538);(367.1755244,1.461527833);(406.1989982,0.8947975542);(407.2068228,3.107374387);(408.2091088,1.066112867)
LC-MS/MS	Quattro_QQQ	Positive	low	View Spectrum	(144.0,29.346);(145.0,7.761);(152.0,14.893);(176.0,100.0);(177.0,36.418);(194.0,11.584)
LC-MS/MS	Quattro_QQQ	Positive	med	View Spectrum	(88.0,99.01);(89.0,55.53);(92.0,25.564);(116.0,100.0);(117.0,41.198);(133.0,26.305);(144.0,31.42);(148.0,25.464)
LC-MS/MS	Quattro_QQQ	Positive	high	View Spectrum	(62.0,23.692);(64.0,24.141);(76.0,26.921);(77.0,45.377);(78.0,23.31);(88.0,100.0);(89.0,45.489)
LC-MS/MS	EI-B (HITACHI M-52)	Positive	Not Available	View Spectrum	(53.0,0.008008008);(55.0,0.028028028);(65.0,0.008008008);(67.0,0.001001001);(69.0,0.016016016);(77.0,0.0960960961);(78.0,0.028028028);(79.0,0.001001001);(89.0,0.028028028);(91.0,0.016016016);(95.0,0.028028028);(105.0,0.004004004);(107.0,0.0720720721);(119.0,0.012012012);(123.0,0.016016016);(133.0,0.1561561562);(134.0,0.002002002);(135.0,0.1161161161);(145.0,0.024024024);(148.0,0.016016016);(149.0,0.002002002);(150.0,0.1881881882);(151.0,0.044044044);(161.0,0.02002002);(177.0,0.007007007);(179.0,0.1881881882);(180.0,0.008008008);(193.0,0.048048048);(194.0,1.0);(195.0,0.1081081081)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(46.2,0.001001001);(59.2,0.021021021);(94.9,0.005005005);(96.8,0.027027027);(101.2,0.001001001);(116.9,0.002002002);(118.7,0.001001001);(129.4,0.001001001);(132.8,0.001001001);(134.0,0.031031031);(146.0,0.016016016);(146.9,0.001001001);(149.3,0.031031031);(156.8,0.001001001);(178.4,0.019019019);(193.4,1.0)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(59.1,0.048048048);(72.7,0.001001001);(86.8,0.003003003);(89.2,0.003003003);(95.3,0.015015015);(97.2,0.047047047);(106.1,0.002002002);(106.8,0.002002002);(111.3,0.003003003);(117.1,0.0590590591);(117.5,0.01001001);(118.1,0.001001001);(133.9,1.0);(135.1,0.001001001);(146.0,0.014014014);(149.3,0.1211211211);(178.4,0.2292292292);(193.1,0.1341341341)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(59.1,0.0630630631);(89.0,0.0790790791);(92.1,0.003003003);(95.3,0.024024024);(97.0,0.0810810811);(105.9,0.037037037);(108.2,0.002002002);(117.2,0.0700700701);(118.1,0.004004004);(133.0,0.0770770771);(133.8,1.0);(145.7,0.003003003);(178.0,0.03003003)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(42.1,0.032032032);(45.8,0.023023023);(59.0,0.2702702703);(80.1,0.1331331331);(89.1,1.0);(92.2,0.0640640641);(95.0,0.0960960961);(97.1,0.4454454454);(105.7,0.046046046);(106.0,0.1101101101);(108.1,0.041041041);(117.0,0.1011011011);(131.5,0.032032032);(133.0,0.6696696697);(133.8,0.6196196196)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(41.9,0.019019019);(59.3,0.1551551552);(80.3,0.4174174174);(89.1,1.0);(90.8,0.048048048);(92.2,0.0970970971);(95.1,0.0970970971);(96.9,0.4954954955);(106.0,0.0870870871);(108.0,0.039039039);(132.0,0.1551551552);(133.0,0.4564564565);(133.3,0.1941941942);(134.3,0.048048048);(134.9,0.048048048)
LC-MS/MS	LC-ESI-QTOF (UPLC Q-Tof Premier, Waters)	Positive	Not Available	View Spectrum	(177.0556,0.1931931932);(195.0657,1.0)
LC-MS/MS	LC-ESI-QTOF (UPLC Q-Tof Premier, Waters)	Positive	Not Available	View Spectrum	(145.0324,0.2392392392);(149.0614,0.1391391391);(177.0544,0.7277277277);(194.9949,0.1291291291);(195.0657,1.0)
LC-MS/MS	LC-ESI-QTOF (UPLC Q-Tof Premier, Waters)	Negative	Not Available	View Spectrum	(134.0369,1.0);(149.061,0.1211211211);(178.0264,0.2692692693);(193.0501,0.3383383383)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(46.2,0.122532);(59.2,2.069435);(94.9,0.530973);(96.8,2.668482);(101.2,0.068074);(116.9,0.176991);(118.7,0.136147);(129.4,0.122532);(132.8,0.108918);(134.0,3.144997);(146.0,1.606535);(146.9,0.136147);(149.3,3.117767);(156.8,0.081688);(178.4,1.933288);(193.4,100.0)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(59.1,4.832714);(72.7,0.049566);(86.8,0.272615);(89.2,0.297398);(95.3,1.486989);(97.2,4.659232);(106.1,0.198265);(106.8,0.223048);(111.3,0.297398);(117.1,5.923172);(117.5,1.016109);(118.1,0.148699);(133.9,100.0);(135.1,0.123916);(146.0,1.363073);(149.3,12.094176);(178.4,22.874845);(193.1,13.457249)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(59.1,6.345733);(89.0,7.877462);(92.1,0.273523);(95.3,2.407002);(97.0,8.150985);(105.9,3.665208);(108.2,0.164114);(117.2,7.056893);(118.1,0.437637);(133.0,7.658643);(133.8,100.0);(145.7,0.273523);(178.0,3.008753)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(42.1,3.211009);(45.8,2.293578);(59.0,27.06422);(80.1,13.302752);(89.1,100.0);(92.2,6.422018);(95.0,9.633028);(97.1,44.495413);(105.7,4.587156);(106.0,11.009174);(108.1,4.12844);(117.0,10.091743);(131.5,3.211009);(133.0,66.972477);(133.8,61.926606)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(41.9,1.941748);(59.3,15.533981);(80.3,41.747573);(89.1,100.0);(90.8,4.854369);(92.2,9.708738);(95.1,9.708738);(96.9,49.514563);(106.0,8.737864);(108.0,3.883495);(132.0,15.533981);(133.0,45.631068);(133.3,19.417476);(134.3,4.854369);(134.9,4.854369)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(134.0369,100.0);(149.061,12.094082);(178.0264,26.911988);(193.0501,33.816388)
LC-MS/MS	Linear Ion Trap	negative	Not Available	View Spectrum	(134.075192,29.186892);(149.060588,100.0);(177.995003,70.024824);(192.981138,3.426595)
LC-MS/MS	Linear Ion Trap	negative	Not Available	View Spectrum	(134.066874,26.661762);(149.041618,100.0);(177.969254,69.781331);(192.994519,3.634149)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(177.0556,19.301225);(195.0657,100.0)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(145.0324,11.24);(149.0614,6.524);(177.0544,34.25);(194.9949,6.052);(195.0657,47.05)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(90.835549,0.411762);(94.878859,0.226085);(102.798261,0.434765);(104.889603,0.638193);(108.889026,0.47872);(115.830302,0.326874);(116.832204,3.188161);(118.805599,1.846278);(120.878818,0.228451);(122.818609,0.277339);(126.841039,0.769887);(128.871943,1.103784);(130.86033,0.443561);(132.875631,6.12271);(133.901557,0.175445);(134.912932,0.502078);(135.84712,0.225424);(136.812407,0.813728);(138.878508,0.85092);(141.783495,0.221843);(142.842041,1.945806);(143.872868,0.406946);(144.850759,12.753017);(145.852097,0.656154);(146.853424,1.068842);(148.912044,0.186511);(150.869885,0.243818);(152.831303,0.35678);(154.836379,7.175529);(155.834565,0.290243);(156.921349,0.645564);(158.84693,1.396768);(159.886785,0.281684);(160.877614,6.064617);(161.848706,0.351956);(162.832541,1.758634);(164.833512,0.201737);(168.829733,0.592105);(170.861627,4.177253);(171.831432,0.337992);(172.870287,12.386095);(173.918481,0.846453);(174.931513,1.319342);(175.885412,2.316455);(176.833337,0.219203);(177.083337,0.178648);(178.827994,0.394056);(180.826918,3.446428);(181.835325,0.2258);(182.925471,0.396886);(183.947727,0.405419);(184.861308,10.292083);(185.863762,0.598443);(186.849653,25.908497);(187.865809,0.728876);(188.892893,31.585654);(189.892628,2.499738);(190.854359,1.19491);(193.843668,0.244382);(196.887128,0.219737);(198.815438,34.439214);(199.90469,2.067538);(200.882298,0.623188);(201.920413,2.826578);(202.903529,1.853931);(204.868684,2.07136);(206.880882,3.226568);(207.812747,0.284385);(212.90436,0.297897);(216.860428,3.313171);(217.832221,0.355282)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(90.821254,0.265165);(102.823588,0.371487);(104.86595,0.562042);(106.900552,0.166566);(108.871908,0.255128);(115.854198,0.225133);(116.833524,2.6951);(118.82039,1.659517);(120.918002,0.235207);(122.862855,0.246914);(126.843488,0.846178);(128.839078,0.829441);(130.858929,0.319264);(132.885481,5.343416);(134.947595,0.543728);(135.857552,0.340668);(136.8206,0.763373);(138.865007,0.81507);(141.856024,0.203667);(142.843558,1.708032);(143.847564,0.421234);(144.842165,11.840796);(145.834675,0.613594);(146.838807,0.969253);(148.850617,0.227347);(150.882553,0.178217);(152.833336,0.216843);(154.850464,6.286957);(155.833879,0.25971);(156.895536,0.522253);(158.813781,1.302355);(160.017413,0.264456);(160.872663,5.302827);(161.936998,0.261725);(162.831616,1.77736);(168.83348,0.464705);(170.875315,4.05619);(171.904895,0.367984);(172.892268,11.490145);(173.870357,0.723758);(174.915869,1.008452);(175.908336,2.241358);(176.808851,0.266517);(178.855398,0.294351);(180.8261,1.992526);(181.895892,0.273798);(182.828068,0.285206);(183.949469,0.493084);(184.876621,10.627906);(185.859325,0.603108);(186.845087,24.111513);(187.867792,0.640122);(188.886318,31.097307);(189.896639,2.159822);(190.895794,1.132021);(193.919441,0.25041);(198.817232,30.133612);(199.911024,2.458664);(200.936397,0.558361);(201.922423,2.887016);(202.889641,1.772831);(204.852186,1.80031);(206.855058,3.044366);(207.916671,0.168133);(212.833338,0.271964);(212.927949,0.328505);(216.845159,2.995662);(217.884149,0.304834)
LC-MS/MS	Not Available	positive	Not Available	View 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2068);(1493.41333,0.523088);(1502.108887,0.939506);(1502.387573,0.744631);(1511.866211,0.972328);(1512.391724,0.672834);(1512.933838,0.966174);(1513.147705,1.362079);(1513.456787,0.709758);(1513.680176,1.415414);(1537.255615,1.126177);(1537.785034,1.489261);(1537.990479,0.539498);(1538.540405,1.809268);(1538.861938,1.591828);(1549.747559,0.52719);(1550.2854,1.419516);(1551.347778,0.562063);(1552.959961,0.802068);(1562.872925,1.046175);(1563.391479,0.884121);(1564.165039,0.551806);(1564.486328,0.785657);(1573.591675,0.584627);(1577.063843,0.629757);(1601.385376,0.631808);(1604.927734,0.607192);(1615.255249,1.165152);(1615.807983,0.974379);(1616.036621,1.70465);(1616.348999,1.515929);(1616.869995,0.668732);(1617.995117,0.65027);(1619.325684,0.539498);(1624.535645,0.754887);(1629.472778,0.904634);(1630.810303,1.602084);(1631.025391,0.560011);(1631.665161,0.615397);(1642.620972,1.202076);(1643.134521,1.103612);(1653.924927,0.584627);(1654.153931,1.399003);(1654.418945,1.204127);(1657.961792,0.572319);(1664.101685,0.722066);(1667.961182,0.814376);(1668.764038,0.800016);(1669.085938,0.853351);(1670.44397,0.553858);(1678.757568,0.660526);(1690.749634,0.586679);(1695.766846,0.582576);(1704.136108,1.28618);(1704.665527,0.570268);(1709.168579,1.009251);(1709.710693,0.916942);(1710.306641,0.777452);(1710.560547,1.624649);(1710.771484,0.80617);(1711.331055,0.880018);(1717.586914,0.738477);(1718.124634,0.849248);(1718.702271,0.523088);(1722.32251,0.525139);(1724.339111,0.529242);(1725.459839,0.539498);(1725.709717,0.514882);(1726.259155,0.54155);(1731.102661,0.738477);(1731.634521,0.615397);(1732.231812,0.549755);(1732.474854,0.713861);(1737.803467,0.623603);(1761.375977,0.855402);(1761.953735,1.407208);(1775.921997,0.582576);(1776.729614,1.261564);(1790.476318,0.531293);(1804.266968,0.875915);(1816.690186,0.812324);(1816.964722,0.756939);(1831.754028,0.715912);(1831.994873,1.117972);(1858.515991,0.892326);(1859.082764,0.933352);(1859.713379,0.590781);(1859.942505,0.908737);(1862.040039,0.560011);(1872.253662,1.224641);(1872.851929,1.003097);(1887.838379,0.617449);(1890.192383,1.253359);(1890.718872,0.865659);(1891.376831,1.06874);(1891.639282,0.730271);(1892.185547,1.251308);(1897.847046,0.570268);(1904.361938,0.871813);(1915.019409,0.72822);(1915.592285,0.615397);(1916.451172,0.914891);(1918.584839,0.810273);(1919.150635,0.592833);(1919.775269,0.603089);(1920.037476,0.707707);(1944.162964,0.529242);(1944.785034,0.607192);(1945.037231,1.413362);(1945.378784,1.148742);(1945.955566,0.625654);(1957.96228,0.69745);(1958.231689,0.596935);(1959.417236,0.720015);(1971.153687,0.748733);(1972.049805,0.537447);(1972.378662,1.616443);(1972.658813,0.808222);(1972.871704,0.978482);(1973.606812,0.826684);(1973.848022,0.914891);(1986.515747,1.03797);(1987.140137,0.937455);(1998.30188,0.695399);(2021.417847,0.637962);(2034.243042,1.035919);(2035.4646,0.545652);(2035.733521,0.63591);(2036.312378,0.832838);(2037.583618,0.99079);(2063.675537,1.173357);(2071.671387,0.605141);(2072.920898,0.656424);(2100.774658,0.674886);(2104.157715,1.074894);(2123.200439,0.859505);(2124.436035,0.555909);(2124.727295,0.549755);(2164.266602,1.181563);(2164.9021,0.691296);(2214.051514,0.925147);(2214.668945,0.586679);(2215.97168,0.761041);(2217.884277,0.951814);(2225.208252,1.054381);(2229.040039,0.590781);(2244.764893,0.882069);(2245.389404,0.611295);(2246.696533,1.493364);(2246.984375,1.017457);(2247.307129,0.658475);(2248.631592,0.970276);(2254.410645,0.904634);(2255.990723,0.86771);(2256.331787,1.089253);(2260.813477,0.717963);(2299.635498,0.521036);(2302.932861,0.818478);(2303.550781,0.648218);(2304.239014,0.578473);(2304.507568,0.55796);(2316.606689,0.664629);(2349.652588,1.915937);(2350.303223,2.486205);(2350.94165,0.775401);(2351.607178,1.163101);(2353.568848,1.245154);(2366.434326,1.142588);(2367.079834,1.087202);(2367.360352,1.28618);(2367.760742,1.362079);(2368.403076,1.357977);(2369.143555,0.633859);(2369.356934,0.980533);(2369.709717,1.961066);(2370.295654,1.081048);(2371.052979,0.724117);(2371.335205,0.832838);(2371.713623,0.968225);(2383.614014,0.910788);(2384.229004,1.060535);(2385.224609,0.916942);(2385.574463,1.296437);(2386.128662,0.814376);(2403.131592,0.594884);(2419.090576,0.582576);(2433.532227,0.607192);(2434.188232,0.572319);(2435.111328,0.605141);(2465.68335,0.752836);(2477.432617,0.549755);(2494.678955,0.564114);(2495.360596,0.857453);(2495.644531,2.086197);(2496.030762,1.362079);(2496.632324,0.931301);(2497.396973,0.69745);(2497.705566,1.263616);(2498.10083,0.906685);(2498.371338,1.444132);(2498.800293,1.413362);(2506.86084,0.63591);(2530.681152,0.621551);(2531.346436,0.6195);(2561.057861,0.832838);(2575.498291,0.834889);(2608.617432,0.921045);(2609.314941,0.781554);(2610.681396,0.974379);(2627.304443,1.074894);(2629.799072,1.216435);(2630.393066,0.676937);(2631.187744,0.818478);(2631.492676,0.533344);(2675.473633,0.724117);(2713.845459,0.55796);(2743.19043,1.382592);(2747.831055,0.701553);(2762.340332,0.683091);(2764.898438,0.900531);(2766.317139,0.672834);(2796.625244,0.578473);(2813.881836,0.691296);(2816.042725,0.678988);(2878.603516,0.824632);(2879.364014,0.644116);(2881.179199,2.092351);(2881.89209,1.239);(2900.452393,1.11592);(2900.780029,1.056432);(2903.390137,0.834889);(2904.033936,0.580525);(2905.587891,0.816427);(2920.935303,0.871813);(2921.639648,0.861556);(2922.729736,0.531293);(2923.159668,0.662578);(2939.239258,0.674886);(2940.790771,0.621551);(2942.569824,0.826684);(2951.393066,0.596935);(2959.210693,0.888223);(2960.227295,0.598987)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.0298,1.6);(61.04745,1.2);(65.04743,3.7);(77.04792,2.1);(78.05557,1.4);(79.05996,1.9);(89.04793,45.9);(90.05098,2.2);(91.06411,5.2);(93.04151,2.3);(101.04764,2.6);(105.04198,1.4);(106.04997,4.1);(117.04395,100.0);(118.05112,2.7);(119.02054,2.0);(121.07401,1.4);(125.07258,1.4);(131.05946,1.2);(134.04589,15.8);(145.039,93.1);(149.07041,20.4);(150.07835,1.5);(162.04197,7.3);(177.06518,22.2)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(45.03277,52.5);(77.0423,6.4);(78.04775,4.4);(89.03855,31.9);(93.03252,13.4);(95.05758,4.0);(101.04055,4.1);(103.05447,9.9);(106.03541,1.7);(117.03384,65.6);(121.06171,6.1);(125.05706,2.2);(134.0368,12.0);(145.02824,100.0);(149.06017,55.7);(162.02768,3.0);(177.05526,23.6);(178.06924,2.8)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.02199,4.2);(45.03292,21.6);(52.02449,8.1);(55.05389,1.4);(56.02074,4.6);(63.02234,25.0);(65.03829,10.1);(77.03857,15.1);(78.04584,40.2);(79.05296,7.5);(89.03823,100.0);(103.0547,8.6);(105.03305,7.4);(106.04238,12.0);(107.0475,4.7);(108.16406,1.1);(117.03031,11.3);(120.05279,2.3);(134.0357,14.3)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(45.03966,100.0);(55.03668,4.0);(63.02889,33.5);(65.04618,10.6);(77.04484,5.1);(78.05396,19.1);(79.06091,2.1);(82.34772,1.8);(89.04547,98.2);(105.03998,16.7);(106.04706,2.3);(108.0411,2.9);(117.03816,18.5);(123.10024,3.9);(134.06163,1.4);(135.04962,4.7);(165.14788,3.4)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(43.0217,1.2);(52.03561,2.3);(53.00621,1.1);(63.02826,20.2);(65.04359,3.8);(77.04439,8.0);(78.05181,34.5);(89.04432,100.0);(91.05877,5.5);(93.0384,4.5);(105.03896,4.8);(106.04747,10.6);(107.05351,3.2);(117.03976,7.1);(118.04895,1.3);(134.04304,4.6)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(90.04449,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.0299,1.9);(51.02991,3.5);(52.03928,2.3);(62.02306,2.1);(63.03151,22.2);(65.04729,11.6);(66.019,1.8);(76.03863,1.6);(77.04776,20.9);(78.05529,35.0);(89.04813,100.0);(91.0669,2.4);(105.04274,4.8);(106.05057,4.0);(117.04389,10.4);(134.04598,13.1)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(102.9327,1.0);(117.0339,2.99);(126.9492,1.23);(132.9824,1.35);(134.0363,100.0);(134.9356,1.58);(149.0598,13.88);(151.0363,1.61);(152.9532,1.25);(158.8452,4.0);(160.8395,21.14);(178.0267,39.76);(193.0474,23.47)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(102.9297,1.34);(106.0396,4.04);(106.9921,1.27);(108.0174,1.75);(108.9594,3.06);(114.8903,1.44);(117.0342,1.11);(133.0282,8.94);(134.0377,100.0);(149.0605,3.72);(152.8914,1.98);(158.8406,1.49);(160.2397,2.13);(160.8415,32.73);(164.8779,1.24);(178.0198,3.85);(179.0446,1.1);(193.0139,1.99)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(89.04767,1.2);(117.04377,4.4);(135.05508,1.1);(145.0397,52.2);(149.06967,2.3);(177.06554,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(91.94984,3.6);(106.04522,5.9);(107.05019,5.3);(115.9678,4.8);(117.03487,8.9);(133.02625,6.4);(134.03783,8.4);(135.02985,6.1);(145.02652,44.6);(149.0493,4.8);(150.05666,5.9);(156.97105,4.3);(177.05292,100.0);(178.0658,20.9);(179.10797,5.5);(194.05727,13.7);(195.06827,4.6)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(117.03322,2.88);(121.0283,1.76);(134.03618,100.0);(135.03943,3.86);(137.02325,8.59);(139.03888,2.54);(149.05972,24.62);(150.06317,1.1);(175.04237,12.88);(178.02637,69.0);(179.02968,3.41);(193.05,26.19);(194.05324,1.36)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(45.03964,18.4);(78.05186,2.1);(89.06824,53.0);(107.07727,3.1);(113.07573,1.4);(117.03811,6.4);(125.06913,1.3);(133.09072,8.4);(134.04157,2.1);(137.10092,2.2);(145.03483,36.0);(149.06545,6.7);(151.08199,1.5);(177.06047,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(45.04029,100.0);(55.06036,3.7);(89.04385,27.6);(93.05514,3.6);(95.08394,4.1);(97.06939,4.9);(105.05693,2.1);(107.05282,3.1);(117.03938,49.7);(121.08661,3.8);(134.04205,25.1);(137.07983,2.9);(145.03374,68.3);(149.066,33.1);(177.05768,8.5)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(104.9409,5.06);(105.0313,28.43);(108.0565,8.59);(114.1446,40.4);(118.9376,26.27);(131.2982,17.69);(133.0289,100.0);(137.4143,5.85);(141.3461,6.16);(147.8855,11.81);(151.7113,6.61);(152.9641,5.29);(160.844,34.62);(164.1651,10.6);(166.7002,4.66);(181.8761,4.53)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(39.0241,6.5);(40.02618,3.2);(43.00084,2.4);(45.99352,6.0);(49.00804,10.5);(63.03336,2.0);(65.00277,1.1);(77.05751,1.6);(89.03962,100.0);(89.74302,1.3);(91.01819,5.5);(106.0429,2.9);(108.02168,1.7);(132.02095,17.9);(133.03106,32.2);(134.03852,7.6)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(56.97841,3.3);(58.81915,21.7);(67.28308,20.1);(67.90599,5.1);(89.03951,100.0);(106.04078,90.8);(132.74272,32.0);(161.88396,12.4);(169.85529,18.6);(186.92669,15.6)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(117.0341,9.0);(134.03719,100.0);(149.06197,9.7);(178.02698,11.6);(193.05125,23.4)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(89.03969,12.1);(106.04294,3.4);(117.03356,11.3);(133.02921,2.9);(134.03702,100.0);(178.02674,3.3)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(49.01005,1.59);(77.04044,2.45);(89.04034,44.84);(104.0236,1.31);(105.0363,4.81);(106.0433,11.67);(108.0214,3.61);(115.022,1.37);(117.0369,4.24);(132.0236,6.71);(133.0328,100.0);(134.0378,94.01);(178.0304,1.5)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00224,1.94);(49.00764,5.44);(51.02611,1.54);(65.00402,9.8);(67.0201,1.38);(77.04044,5.56);(88.03364,4.47);(89.04034,52.67);(91.02153,4.29);(104.0272,6.15);(105.0363,11.72);(106.0433,6.07);(108.025,5.46);(115.022,2.97);(132.0236,25.56);(133.0328,100.0);(134.0378,18.43)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(95.37526,1.0);(139.99318,1.2);(145.02844,11.31);(147.1739,1.2);(154.9935,1.0);(177.05527,100.0);(178.05885,15.92);(194.06035,8.21);(195.06671,7.41)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(52.7163,1.4);(78.27105,1.5);(80.12791,4.7);(91.05467,6.7);(117.03317,33.5);(133.02696,6.3);(134.03873,100.0);(179.77067,1.5)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(40.77207,2.0);(58.67533,9.8);(117.03243,15.0);(134.03762,100.0);(134.64683,1.7);(149.05964,14.3);(161.04068,1.5);(178.02727,11.9);(193.04958,6.4)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(73.79571,9.8);(89.04326,37.1);(89.60914,12.9);(93.03111,14.4);(103.05397,13.4);(105.03664,12.4);(106.03824,10.8);(110.0366,11.3);(117.03474,100.0);(133.02312,13.4);(134.03395,9.8);(145.02692,11.3);(179.11958,10.3)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(107.0133,10.43);(108.0275,1.46);(112.3858,1.41);(115.0492,1.46);(117.0316,11.48);(118.0699,1.01);(118.972,2.42);(131.3794,1.01);(135.0394,3.26);(145.0267,48.59);(148.0329,1.73);(148.9913,1.78);(150.1253,1.54);(151.0001,16.56);(153.0745,1.36);(159.0029,1.78);(162.029,2.13);(164.9491,1.38);(169.169,1.2);(175.1007,1.29);(177.0537,100.0);(178.1175,2.19);(194.2028,2.33);(194.9906,29.86)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(105.03233,65.9);(135.03998,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(139.99318,1.2);(145.02844,11.3);(147.1739,1.2);(177.05527,100.0);(178.05885,15.9);(194.06035,8.2);(195.06671,7.4)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(63.02478,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(89.04034,2.75);(106.0433,2.01);(117.0369,4.59);(133.0328,5.7);(134.0378,100.0);(149.061,13.67);(178.0304,32.79);(193.0521,31.89)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(99.08352,2.5);(113.06373,1.3);(126.05354,1.4);(145.02853,6.7);(153.05412,2.2);(177.05435,100.0);(178.05766,4.5);(179.05989,1.2);(194.0527,5.8);(195.06493,15.6)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(72.92495,29.3);(89.03808,100.0);(106.03929,20.7);(117.03339,27.1);(133.03339,27.9);(134.03838,44.3);(179.04402,12.9)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(89.04034,8.45);(106.0433,3.54);(117.0369,5.3);(133.0328,17.98);(134.0378,100.0);(149.061,1.86);(178.0304,12.05)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(89.03324,3.2);(94.96655,2.2);(105.03062,3.1);(111.08153,3.0);(117.03474,8.6);(133.03697,4.9);(145.02988,25.6);(147.02814,3.5);(149.05788,3.9);(151.03804,3.1);(152.04089,4.3);(153.12729,4.8);(177.05264,100.0);(178.05272,3.8);(194.06273,5.8);(195.05907,7.3)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(80.52229,2.9);(95.01676,1.9);(102.99989,1.8);(108.95803,2.2);(113.60563,2.0);(115.96564,3.1);(117.03218,5.9);(118.03635,6.6);(119.05247,3.1);(123.04168,7.2);(134.03975,4.3);(145.02614,19.5);(146.03409,3.1);(149.05537,11.9);(150.06616,2.3);(152.96382,3.4);(156.9679,3.2);(158.36459,2.1);(162.04187,2.5);(167.11349,2.0);(177.05568,100.0);(178.05931,2.7);(179.06943,4.8);(193.04732,3.9);(194.06029,3.8);(195.06926,13.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(105.0272,28.44);(106.0401,34.34);(107.0089,38.65);(117.0342,100.0);(118.04,21.6);(127.0314,12.35);(135.0411,32.39);(138.3064,12.58);(139.2798,9.5);(139.8913,8.22);(147.2283,8.48);(150.106,10.12);(157.2784,12.35);(160.7488,9.01);(183.8335,9.18)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(45.03303,16.1);(63.02255,2.2);(71.04777,5.4);(89.06001,14.5);(103.05171,1.3);(117.03361,22.5);(145.02783,35.3);(149.05842,11.4);(177.05473,100.0);(178.09214,2.4);(195.06126,6.3)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(101.0359,17.74);(104.6088,2.94);(107.0097,40.98);(107.7434,5.65);(109.499,12.24);(113.3854,4.04);(117.0316,97.13);(124.5845,2.96);(127.6208,3.35);(130.5294,2.95);(134.0326,8.35);(136.0439,3.24);(143.3799,6.44);(145.026,100.0);(145.6298,2.62);(149.0586,36.6);(150.9773,6.39);(156.5132,3.21);(159.0308,11.9);(162.0299,11.57);(177.0516,50.52);(183.719,2.79);(189.0169,7.21);(194.0094,2.94);(195.0904,4.08)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(145.0324,23.89);(149.0614,13.87);(177.0544,72.79);(195.0657,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(145.02942,16.8);(146.03519,1.1);(154.99475,2.3);(155.97205,1.2);(177.05544,100.0);(178.06253,5.4);(179.02502,1.5);(180.11905,1.1);(193.08932,1.2);(194.05891,11.9);(195.06105,11.3)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(89.04357,5.6);(117.03958,8.4);(134.04174,2.7);(145.03541,52.4);(149.06673,3.2);(153.06166,1.2);(177.06166,100.0);(195.06666,1.1)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(78.05111,3.0);(79.06074,4.2);(89.04501,62.3);(91.05964,3.8);(93.04067,5.9);(101.04254,1.5);(103.06011,1.8);(106.04531,4.7);(110.99565,2.1);(117.04025,99.3);(119.0518,1.4);(121.07097,7.1);(125.06597,2.9);(130.9965,1.3);(134.04227,25.5);(137.06681,1.3);(145.03495,100.0);(146.0386,1.1);(147.05111,1.2);(149.06724,43.2);(150.06905,2.3);(151.08496,1.1);(161.02423,1.3);(162.03836,2.9);(177.06145,37.9);(178.06473,1.2)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(63.02164,27.5);(65.03664,11.0);(76.03393,7.8);(77.03239,11.8);(89.0375,100.0);(90.04116,15.7);(101.03903,12.9);(106.0435,11.4);(107.04522,9.0);(117.03386,65.1);(118.04061,7.1);(121.06326,12.2);(123.04895,11.0);(134.03836,9.0);(135.04179,8.2);(145.03149,16.9)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(27.0234751,0.0632175754);(44.99765427,0.1039586654);(55.01838972,0.0522396513);(57.03403978,0.1114141611);(67.01838972,0.084271678);(71.01330434,1.424314177);(85.0289544,0.1324210397);(95.01330434,0.1057975562);(97.0289544,0.0843349682);(99.04460446,0.058970848);(111.0446045,0.0412212708);(119.0496898,0.1331028219);(121.0289544,0.0545971514);(123.0446045,0.0519205895);(125.0602545,0.5633494684);(133.0289544,0.0706823486);(135.0446045,0.1076492782);(139.0395191,0.1041224827);(141.0551691,0.1271378845);(145.0289544,0.3940139088);(147.0446045,0.4585295725);(149.0602545,10.1148853);(151.0395191,0.102127128);(151.0759046,0.9656141192);(153.0551691,0.063147602);(161.023869,0.2033183809);(163.0395191,0.8159325737);(165.0551691,0.5916443431);(177.0551691,36.97029795);(179.0344337,0.1936847655);(195.0657338,45.65208074)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(27.0234751,0.2307501017);(47.04968984,0.2416623569);(51.0234751,0.4001440843);(57.03403978,0.3369406365);(59.04968984,0.2813929201);(71.01330434,4.189837992);(77.03912516,0.2279086878);(91.01838972,0.2230533397);(95.01330434,0.4712473163);(95.04968984,0.2520311715);(97.0289544,0.2309120689);(107.0496898,0.320550931);(109.0289544,0.3797495962);(119.0496898,4.246091975);(121.0289544,0.4800032714);(121.0653399,0.5440316597);(125.0602545,0.7280820873);(133.0289544,0.5353708674);(135.0446045,0.8883555407);(139.0395191,0.2580429913);(145.0289544,4.287556991);(147.0446045,1.673805599);(149.0602545,29.99719586);(151.0395191,0.5249360468);(151.0759046,2.122847801);(161.023869,0.4433658799);(163.0395191,1.706577998);(165.0551691,2.254806994);(177.0551691,24.88278028);(179.0344337,0.2384069181);(195.0657338,16.40156003)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,3.521940364);(44.99765427,0.9173684638);(51.0234751,8.567358303);(67.01838972,1.320503307);(71.01330434,6.499555582);(77.03912516,9.198030605);(79.01838972,0.7231025357);(91.01838972,1.417617041);(93.03403978,1.10590102);(95.01330434,1.908036629);(95.04968984,0.6754823421);(105.0340398,2.148925482);(107.0496898,1.78468624);(109.0289544,2.143661809);(119.0496898,11.76848619);(121.0289544,2.740131999);(121.0653399,1.035365082);(123.0446045,1.176490239);(125.0602545,0.5982082872);(133.0289544,9.333928018);(133.0653399,2.3514616);(135.0446045,4.935916081);(145.0289544,1.357151458);(147.0446045,2.73168154);(149.0602545,12.6401303);(151.0759046,1.3705167);(161.023869,0.7996271272);(163.0395191,1.08566034);(165.0551691,0.7062872984);(177.0551691,2.742941293);(179.0344337,0.6938467243)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(15.0234751,0.0571826805);(17.00273965,0.2336299501);(31.01838972,0.256637798);(41.00273965,0.0691581832);(44.99765427,0.1621578705);(55.01838972,0.2529052877);(57.03403978,0.122759041);(59.04968984,0.0340286142);(71.01330434,0.0373629784);(97.0289544,0.1750605562);(99.04460446,0.0564512867);(107.0133043,0.0395847475);(117.0340398,0.1077285959);(119.0496898,0.1058206872);(121.0289544,0.070151249);(123.0446045,0.1416552768);(131.0496898,0.1377330425);(133.0289544,1.17760897);(137.023869,0.1360692436);(139.0395191,0.0355019764);(145.0289544,0.0287594892);(147.0446045,0.8159623647);(149.023869,0.0323922608);(149.0602545,11.94496008);(151.0395191,0.1189921169);(161.023869,0.3762906309);(163.0395191,0.3913844802);(167.0344337,0.1463299413);(175.0395191,4.158645578);(177.0187836,0.8065834485);(193.0500838,77.77051157)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,0.322505335);(31.01838972,0.2458036627);(44.99765427,1.197326368);(55.01838972,0.4264229984);(93.03403978,0.327769044);(107.0133043,0.2755545494);(107.0496898,0.3240577097);(117.0340398,1.331097306);(119.0133043,1.131628319);(119.0496898,0.9425581209);(121.0289544,0.7329042794);(123.0446045,0.2720181461);(131.0133043,0.4628804208);(131.0496898,0.293532581);(133.0289544,7.782819223);(135.008219,0.6890396174);(137.023869,0.6727207474);(145.0289544,0.3766891685);(147.008219,0.5353338149);(147.0446045,2.610306225);(149.023869,0.761214948);(149.0602545,15.53259192);(151.0395191,1.167241213);(159.008219,0.557152002);(161.023869,1.817986495);(163.0395191,1.61321142);(165.0187836,0.2374482343);(167.0344337,0.3313087671);(175.0395191,6.641644261);(177.0187836,7.270904946);(193.0500838,43.11632816)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,2.835270066);(44.99765427,7.033030127);(55.01838972,3.60911768);(75.0234751,1.431208876);(77.03912516,1.104585377);(93.03403978,1.036173297);(103.0183897,2.784472772);(105.0340398,1.49063083);(107.0133043,2.985877146);(117.0340398,4.841906429);(119.0133043,3.953644473);(119.0496898,2.935806659);(121.0289544,3.530289379);(131.0133043,2.694366118);(132.9925689,1.113282122);(133.0289544,15.68087557);(135.008219,1.804588529);(137.023869,1.131824416);(143.0133043,1.050204617);(145.0289544,3.917209831);(147.008219,4.242573329);(147.0446045,1.749529457);(149.023869,1.200929864);(149.0602545,2.122849861);(151.0395191,0.9315363782);(159.008219,2.731697314);(161.023869,2.028390217);(163.0395191,2.379729139);(175.0395191,6.277564428);(177.0187836,7.982571752);(193.0500838,1.388263949)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(145.02841,17.03);(145.02841,17.03);(147.04406,9.32);(147.04406,9.32);(147.04406,9.32);(149.05971,17.69);(149.05971,17.69);(149.05971,17.69);(149.05971,17.69);(149.05971,17.69);(149.05971,17.69);(149.05971,17.69);(149.05971,17.69);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(195.06519,12.78);(195.06519,12.78);(195.06519,12.78);(195.06519,12.78);(195.06519,12.78);(195.06519,12.78);(195.06519,12.78)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(53.00219,16.63);(55.01784,21.08);(55.01784,21.08);(107.04914,20.52);(107.04914,20.52);(107.04914,20.52);(107.04914,20.52);(117.03349,76.18);(117.03349,76.18);(119.04914,33.48);(119.04914,33.48);(123.04406,18.91);(123.04406,18.91);(123.04406,18.91);(123.04406,18.91);(123.04406,18.91);(123.04406,18.91);(125.05971,14.45);(125.05971,14.45);(125.05971,14.45);(125.05971,14.45);(125.05971,14.45);(135.04406,41.53);(135.04406,41.53);(135.04406,41.53);(135.04406,41.53);(135.04406,41.53);(135.04406,41.53);(145.02841,88.46);(145.02841,88.46);(147.04406,54.97);(147.04406,54.97);(147.04406,54.97);(149.05971,100.0);(149.05971,100.0);(149.05971,100.0);(149.05971,100.0);(149.05971,100.0);(149.05971,100.0);(149.05971,100.0);(149.05971,100.0);(163.03897,61.84);(163.03897,61.84);(163.03897,61.84);(163.03897,61.84);(177.05462,68.27);(177.05462,68.27);(177.05462,68.27);(177.05462,68.27);(177.05462,68.27);(177.05462,68.27);(177.05462,68.27);(177.05462,68.27);(195.06519,51.53);(195.06519,51.53);(195.06519,51.53);(195.06519,51.53);(195.06519,51.53);(195.06519,51.53);(195.06519,51.53)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(51.02293,22.59);(65.03858,27.32);(65.03858,27.32);(75.02293,41.38);(77.03858,100.0);(79.01784,19.28);(79.01784,19.28);(79.05423,22.49);(81.03349,16.67);(81.03349,16.67);(93.03349,14.96);(93.03349,14.96);(103.01784,11.37);(105.03349,64.77);(105.03349,64.77);(105.03349,64.77);(107.04914,58.97);(107.04914,58.97);(107.04914,58.97);(107.04914,58.97);(117.03349,37.87);(117.03349,37.87);(119.04914,27.77);(119.04914,27.77);(121.02841,11.9);(121.02841,11.9);(121.02841,11.9);(121.02841,11.9);(121.06479,41.62);(121.06479,41.62);(123.04406,23.04);(123.04406,23.04);(123.04406,23.04);(123.04406,23.04);(123.04406,23.04);(123.04406,23.04);(133.02841,27.39);(133.02841,27.39);(133.02841,27.39);(133.02841,27.39);(135.04406,39.57);(135.04406,39.57);(135.04406,39.57);(135.04406,39.57);(135.04406,39.57);(135.04406,39.57);(145.02841,26.61);(145.02841,26.61);(147.04406,25.49);(147.04406,25.49);(147.04406,25.49);(149.05971,91.87);(149.05971,91.87);(149.05971,91.87);(149.05971,91.87);(149.05971,91.87);(149.05971,91.87);(149.05971,91.87);(149.05971,91.87);(159.04406,12.81);(159.04406,12.81)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(149.0608,49.92);(149.0608,49.92);(149.0608,49.92);(149.0608,49.92);(149.0608,49.92);(193.05063,100.0);(193.05063,100.0);(193.05063,100.0);(193.05063,100.0);(193.05063,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(121.06589,4.0);(121.06589,4.0);(133.0295,100.0);(149.0608,17.06);(149.0608,17.06);(149.0608,17.06);(149.0608,17.06);(149.0608,17.06)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(73.0295,3.82);(77.03967,8.71);(79.01894,5.57);(79.01894,5.57);(91.01894,3.79);(93.03459,7.81);(93.03459,7.81);(95.05024,4.61);(95.05024,4.61);(97.0295,4.09);(97.0295,4.09);(105.03459,9.11);(105.03459,9.11);(117.03459,4.02);(117.03459,4.02);(119.05024,19.97);(119.05024,19.97);(121.0295,7.7);(121.0295,7.7);(121.06589,19.65);(121.06589,19.65);(133.0295,100.0);(149.0608,5.72);(149.0608,5.72);(149.0608,5.72);(149.0608,5.72);(149.0608,5.72)

Food Sources

Name	Group
American cranberry	Fruit, Berries	Publications	Show
Apple juice	Beverages, Non-alcoholic	Publications	Show
Beer	Beverages, Alcoholic	Publications	Show
Bilberry	Fruit, Berries	Publications	Show
Black mulberry	Fruit, Berries	Publications	Show
Blackberry	Fruit, Berries	Publications	Show
Blueberry	Fruit, Berries	Publications	Show
Broccoli	Vegetables, Cabbages	Publications	Show
Cocoa bean	Cocoa and cocoa products	Publications	Show
Coffee	Coffee and coffee products	Publications	Show
Common bean	Pulses and beans	Publications	Show
Common walnut	Nuts	Publications	Show
Common wheat	Cereals and cereal products	Publications	Show
Corn	Cereals and cereal products	Publications	Show
Date	Fruit, Other fruits	Publications	Show
Eggplant	Vegetables, Fruit vegetables	Publications	Show
European cranberry	Fruit, Berries	Publications	Show
Fennel	Herbs and Spices	Publications	Show
Grapefruit	Fruit, Citrus	Publications	Show
Hard wheat	Cereals and cereal products	Publications	Show
Olive, black	Fruit, Drupes	Publications	Show
Olive, green	Fruit, Drupes	Publications	Show
Orange juice	Beverages, Non-alcoholic	Publications	Show
Rapeseed	Oilseed crops	Publications	Show
Red raspberry	Fruit, Berries	Publications	Show
Rice	Cereals and cereal products	Publications	Show
Rosemary	Herbs and Spices	Publications	Show
Rye bread	Cereals and cereal products	Publications	Show
Spinach	Vegetables, Leaf vegetables	Publications	Show
Strawberry	Fruit, Berries	Publications	Show
Sweet orange	Fruit, Citrus	Publications	Show
Tarragon	Herbs and Spices	Publications	Show
Tomato	Vegetables, Fruit vegetables	Publications	Show
White wine	Beverages, Alcoholic	Publications	Show

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Caffeic acid	American cranberry	Fruit, Berries	Publications	Show
Ferulic acid	American cranberry	Fruit, Berries	Publications	Show
Caffeic acid	Apple	Fruit, Pomes	Publications	Show
5-O-Caffeoylquinic acid	Apple	Fruit, Pomes	Publications	Show
5-O-Caffeoylquinic acid	Apple cider	Beverages, Alcoholic	Publications	Show
Caffeic acid	Apple juice	Beverages, Non-alcoholic	Publications	Show
5-O-Caffeoylquinic acid	Apple juice	Beverages, Non-alcoholic	Publications	Show
Ferulic acid	Apple juice	Beverages, Non-alcoholic	Publications	Show
5-O-Caffeoylquinic acid	Apricot	Fruit, Drupes	Publications	Show
Caffeic acid	Beer	Beverages, Alcoholic	Publications	Show
Ferulic acid	Beer	Beverages, Alcoholic	Publications	Show
Ferulic acid	Bilberry	Fruit, Berries	Publications	Show
Ferulic acid	Black mulberry	Fruit, Berries	Publications	Show
Cyanidin 3-O-glucoside	Blackberry	Fruit, Berries	Publications	Show
Caffeic acid	Blackberry	Fruit, Berries	Publications	Show
5-O-Caffeoylquinic acid	Blackberry	Fruit, Berries	Publications	Show
Ferulic acid	Blackberry	Fruit, Berries	Publications	Show
Cyanidin 3-O-glucoside	Blackcurrant	Fruit, Berries	Publications	Show
5-O-Caffeoylquinic acid	Blackcurrant	Fruit, Berries	Publications	Show
Caffeic acid	Blueberry	Fruit, Berries	Publications	Show
5-O-Caffeoylquinic acid	Blueberry	Fruit, Berries	Publications	Show
Ferulic acid	Blueberry	Fruit, Berries	Publications	Show
Caffeic acid	Broccoli	Vegetables, Cabbages	Publications	Show
5-O-Caffeoylquinic acid	Broccoli	Vegetables, Cabbages	Publications	Show
Ferulic acid	Broccoli	Vegetables, Cabbages	Publications	Show
Caffeic acid	Carrot	Vegetables, Root vegetables	Publications	Show
5-O-Caffeoylquinic acid	Carrot	Vegetables, Root vegetables	Publications	Show
5-O-Caffeoylquinic acid	Cherry tomato	Vegetables, Fruit vegetables	Publications	Show
Caffeic acid	Cider	Beverages, Alcoholic	Publications	Show
5-O-Caffeoylquinic acid	Cider	Beverages, Alcoholic	Publications	Show
Ferulic acid	Cocoa bean	Cocoa and cocoa products	Publications	Show
Caffeic acid	Coffee	Coffee and coffee products	Publications	Show
5-O-Caffeoylquinic acid	Coffee	Coffee and coffee products	Publications	Show
Ferulic acid	Coffee	Coffee and coffee products	Publications	Show
Ferulic acid	Common bean	Pulses and beans	Publications	Show
Ferulic acid	Common walnut	Nuts	Publications	Show
Caffeic acid	Common wheat	Cereals and cereal products	Publications	Show
Ferulic acid	Common wheat	Cereals and cereal products	Publications	Show
Ferulic acid	Corn	Cereals and cereal products	Publications	Show
Ferulic acid	Date	Fruit, Other fruits	Publications	Show
Caffeic acid	Eggplant	Vegetables, Fruit vegetables	Publications	Show
5-O-Caffeoylquinic acid	Eggplant	Vegetables, Fruit vegetables	Publications	Show
Ferulic acid	Eggplant	Vegetables, Fruit vegetables	Publications	Show
Cyanidin 3-O-glucoside	Elderberry	Fruit, Berries	Publications	Show
Caffeic acid	European cranberry	Fruit, Berries	Publications	Show
5-O-Caffeoylquinic acid	European cranberry	Fruit, Berries	Publications	Show
Ferulic acid	European cranberry	Fruit, Berries	Publications	Show
Cyanidin 3-O-glucoside	European plum	Fruit, Drupes	Publications	Show
Caffeic acid	European plum	Fruit, Drupes	Publications	Show
5-O-Caffeoylquinic acid	European plum	Fruit, Drupes	Publications	Show
Ferulic acid	Fennel	Herbs and Spices	Publications	Show
5-O-Caffeoylquinic acid	Globe artichoke	Vegetables, Other vegetables	Publications	Show
Ferulic acid	Grapefruit	Fruit, Citrus	Publications	Show
5-O-Caffeoylquinic acid	Green tea	Teas and herbal teas	Publications	Show
Ferulic acid	Hard wheat	Cereals and cereal products	Publications	Show
Cyanidin 3-O-glucoside	Lettuce	Vegetables, Leaf vegetables	Publications	Show
5-O-Caffeoylquinic acid	Lettuce	Vegetables, Leaf vegetables	Publications	Show
Caffeic acid	Mate	Teas and herbal teas	Publications	Show
5-O-Caffeoylquinic acid	Mate	Teas and herbal teas	Publications	Show
Cyanidin 3-O-glucoside	Olive, black	Fruit, Drupes	Publications	Show
Caffeic acid	Olive, black	Fruit, Drupes	Publications	Show
5-O-Caffeoylquinic acid	Olive, black	Fruit, Drupes	Publications	Show
Ferulic acid	Olive, black	Fruit, Drupes	Publications	Show
Caffeic acid	Olive, green	Fruit, Drupes	Publications	Show
Ferulic acid	Olive, green	Fruit, Drupes	Publications	Show
Ferulic acid	Orange juice	Beverages, Non-alcoholic	Publications	Show
Cyanidin 3-O-glucoside	Peach	Fruit, Drupes	Publications	Show
5-O-Caffeoylquinic acid	Peach	Fruit, Drupes	Publications	Show
Caffeic acid	Pear	Fruit, Pomes	Publications	Show
5-O-Caffeoylquinic acid	Pear	Fruit, Pomes	Publications	Show
Cyanidin 3-O-glucoside	Pomegranate juice	Beverages, Non-alcoholic	Publications	Show
5-O-Caffeoylquinic acid	Potato	Vegetables, Tubers	Publications	Show
Ferulic acid	Rapeseed	Oilseed crops	Publications	Show
Cyanidin 3-O-glucoside	Red raspberry	Fruit, Berries	Publications	Show
Ferulic acid	Red raspberry	Fruit, Berries	Publications	Show
Ferulic acid	Rice	Cereals and cereal products	Publications	Show
5-O-Caffeoylquinic acid	Roasted coffee	Coffee and coffee products	Publications	Show
Ferulic acid	Rosemary	Herbs and Spices	Publications	Show
Ferulic acid	Rye bread	Cereals and cereal products	Publications	Show
Ferulic acid	Spinach	Vegetables, Leaf vegetables	Publications	Show
Cyanidin 3-O-glucoside	Strawberry	Fruit, Berries	Publications	Show
Caffeic acid	Strawberry	Fruit, Berries	Publications	Show
5-O-Caffeoylquinic acid	Strawberry	Fruit, Berries	Publications	Show
Ferulic acid	Strawberry	Fruit, Berries	Publications	Show
Cyanidin 3-O-glucoside	Sweet cherry	Fruit, Drupes	Publications	Show
Caffeic acid	Sweet cherry	Fruit, Drupes	Publications	Show
5-O-Caffeoylquinic acid	Sweet cherry	Fruit, Drupes	Publications	Show
Ferulic acid	Sweet orange	Fruit, Citrus	Publications	Show
Ferulic acid	Tarragon	Herbs and Spices	Publications	Show
Caffeic acid	Tomato	Vegetables, Fruit vegetables	Publications	Show
5-O-Caffeoylquinic acid	Tomato	Vegetables, Fruit vegetables	Publications	Show
Ferulic acid	Tomato	Vegetables, Fruit vegetables	Publications	Show
Ferulic acid	White wine	Beverages, Alcoholic	Publications	Show
Caffeic acid	White wine grape	Fruit, Berries	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
Ferulic acid	3-Hydroxybenzoic acid	human rat	plasma, urine	gut microbiota metabolite	Not Available	Not Available	Not Available	C₇H₆O₃	138.031694053		Publications
Ferulic acid	p-Hydroxybenzoic acid	human	plasma, urine	Not Available	Not Available	Not Available	Not Available	C₇H₆O₃	138.031694053		Publications
Ferulic acid	Protocatechuic acid	human	plasma, urine	Not Available	Not Available	Not Available	Not Available	C₇H₆O₄	154.026608673		Publications
Ferulic acid	Vanillic acid	human rat	urine	Not Available	Not Available	Not Available	Not Available	C₈H₈O₄	168.042258738		Publications
Ferulic acid	3',4'-Dihydroxyphenylacetic acid	human in vitro (human) rat	urine	gut microbiota metabolite	Not Available	Not Available	Not Available	C₈H₈O₄	168.042258738		Publications
Ferulic acid	Dihydrocaffeic acid	human	urine	gut microbiota metabolite	Not Available	Not Available	Not Available	C₉H₁₀O₄	182.057908802
Ferulic acid	Phloretic acid	human	urine	host metabolism	Not Available	Not Available	Not Available	C₉H₁₀O₃	166.062994182
Ferulic acid	Ferulic acid	human	plasma, urine	unchanged	1h-3h	20-50 nmol/L	<1%	C₁₀H₁₀O₄	194.057908802	Detailed Intervention Studies	Publications
Ferulic acid	3-(3'-Hydroxyphenyl)propionic acid	human rat	plasma, urine	gut microbiota metabolite	Not Available	Not Available	Not Available	C₉H₁₀O₃	166.062994182
Ferulic acid	3-Phenylpropionic acid	human	plasma	gut microbiota metabolite	Not Available	Not Available	Not Available	C₉H₁₀O₂	150.068079562
Ferulic acid	Dihydroferulic acid	rat	urine	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₂O₄	196.073558866		Publications
Ferulic acid	Ferulic acid-4'-O-glucuronide	rat	urine	Not Available	Not Available	Not Available	Not Available	C₁₆H₁₈O₁₀	370.08999678		Publications
Ferulic acid	Ferulic acid-4'-sulfate	human rat	plasma, urine	host metabolism	1h-3h	50-200 nmol/L	1-5%	C₁₀H₁₀O₇S	274.014723836	Detailed Intervention Studies	Publications
Ferulic acid	Ferulic acid sulfoglucuronide	rat	plasma	Not Available	Not Available	Not Available	Not Available	C₁₆H₁₈O₁₃S	450.375513		Publications
Ferulic acid	Feruloylglycine	human rat	urine	host-gut microbiota co-metabolite	Not Available	Not Available	10-30%	C₁₂H₁₃NO₅	251.079372523	Detailed Intervention Studies	Publications
Ferulic acid	Hippuric acid	human	plasma, urine	host-gut microbiota co-metabolite	Not Available	Not Available	Not Available	C₉H₉NO₃	179.058243154		Publications
Ferulic acid	Vanilloyl-glycine	rat	urine	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₁NO₅	225.063722458		Publications
Ferulic acid	veratric acid	human	plasma, urine	host metabolism	Not Available	Not Available	Not Available	C₉H₁₀O₄	182.057908802		Publications
Ferulic acid	Sinapic acid-O-sulfate	human	urine	host metabolism	Not Available	Not Available	<1%	C₁₁H₁₂O₈S	304.02528852	Detailed Intervention Studies	Publications
Ferulic acid	Dihydroferulic acid-4'-O-glucuronide	human	urine	host-gut microbiota co-metabolite	Not Available	Not Available	1-5%	C₁₆H₂₀O₁₀	372.105646844	Detailed Intervention Studies	Publications
Ferulic acid	Dihydroferulic acid-4'-sulfate	human	plasma, urine	host-gut microbiota co-metabolite	5h-8h	20-50 nmol/L	1-5%	C₁₀H₁₂O₇S	276.0303739	Detailed Intervention Studies	Publications
Ferulic acid	Dihydrocaffeic acid-3-sulfate	human	urine	host-gut microbiota co-metabolite	Not Available	Not Available	<1%	C₉H₁₀O₇S	262.014723836	Detailed Intervention Studies	Publications
Ferulic acid	Ferulic acid glucuronide	human	plasma	host metabolism	1h-3h	0.5-2µmol/L	Not Available			Detailed Intervention Studies	Publications
Cyanidin 3-O-glucoside	Ferulic acid	human	feces, serum, urine	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₀O₄	194.057908802		Publications
Caffeic acid	Ferulic acid	human rat	plasma, urine	host metabolism	Not Available	Not Available	Not Available	C₁₀H₁₀O₄	194.057908802		Publications
5-O-Caffeoylquinic acid	Ferulic acid	rat	plasma, urine	host metabolism	Not Available	Not Available	Not Available	C₁₀H₁₀O₄	194.057908802		Publications
Orange flavanones	Ferulic acid	human	plasma, urine	host-gut microbiota co-metabolite	1h-3h	<20 nmol/L	<1%	C₁₀H₁₀O₄	194.057908802	Detailed Intervention Studies	Publications
Cocoa Flavan-3-ols	Ferulic acid	human	urine	host-gut microbiota co-metabolite	Not Available	Not Available	<1%	C₁₀H₁₀O₄	194.057908802	Detailed Intervention Studies	Publications
Black tea Flavan-3-ols	Ferulic acid	human	urine	host-gut microbiota co-metabolite	Not Available	Not Available	<1%	C₁₀H₁₀O₄	194.057908802	Detailed Intervention Studies	Publications
Blueberry (Poly)phenols	Ferulic acid	human	plasma	host metabolism	1h-3h	<20 nmol/L	Not Available	C₁₀H₁₀O₄	194.057908802	Detailed Intervention Studies	Publications
Coffee Chlorogenic acids	Ferulic acid	human	plasma	host metabolism	1h-3h	50-200 nmol/L	Not Available	C₁₀H₁₀O₄	194.057908802	Detailed Intervention Studies	Publications
Grape (Poly)phenols	Ferulic acid	human	plasma	host metabolism	1h-3h	50-200 nmol/L	Not Available	C₁₀H₁₀O₄	194.057908802	Detailed Intervention Studies	Publications
Wheat (Poly)phenols	Ferulic acid	human	serum	host metabolism	1h-3h	<20 nmol/L	Not Available	C₁₀H₁₀O₄	194.057908802	Detailed Intervention Studies	Publications
Rosemary tea (poly)phenols	Ferulic acid	human	plasma	host-gut microbiota co-metabolite	5h-8h	50-200 nmol/L	Not Available	C₁₀H₁₀O₄	194.057908802	Detailed Intervention Studies	Publications
Olive oil (Poly)phenols	Ferulic acid	human	plasma	host-gut microbiota co-metabolite	Not Available	200-500 nmol/L	Not Available	C₁₀H₁₀O₄	194.057908802	Detailed Intervention Studies
Cranberry (Poly)phenols	Ferulic acid	human	plasma, urine	host-gut microbiota co-metabolite	8h-12h	50-200 nmol/L	<1%	C₁₀H₁₀O₄	194.057908802	Detailed Intervention Studies	Publications
Globe artichoke (Poly)phenols	Ferulic acid	human	plasma, urine	host-gut microbiota co-metabolite	5h-8h	0.5-2µmol/L	1-5%	C₁₀H₁₀O₄	194.057908802	Detailed Intervention Studies	Publications
Cyanidin-3-glucoside	Ferulic acid	human	serum, urine	host-gut microbiota co-metabolite	8h-12h	0.5-2µmol/L	<1%	C₁₀H₁₀O₄	194.057908802	Detailed Intervention Studies	Publications
Red Raspberries Anthocyanins	Ferulic acid	human	urine	host-gut microbiota co-metabolite	Not Available	Not Available	1-5%	C₁₀H₁₀O₄	194.057908802	Detailed Intervention Studies	Publications
Tomato (Poly)phenols	Ferulic acid	human	urine	host-gut microbiota co-metabolite	Not Available	Not Available	10-30%	C₁₀H₁₀O₄	194.057908802	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

Food Phytochemical	Metabolite	Effect	Value
Ferulic acid	Ferulic acid	Sex	No effect	Publications
Cocoa Flavan-3-ols	Ferulic acid	Microbiota	Effect, clusters	Publications
Coffee Chlorogenic acids	Ferulic acid	Microbiota	Effect, clusters	Publications
Globe artichoke (Poly)phenols	Ferulic acid	Microbiota	Effect, clusters	Publications
Tomato (Poly)phenols	Ferulic acid	Microbiota	Effect, clusters	Publications

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Showing entry for Ferulic acid