PhytoHub: Showing entry for Dihydrocaffeic acid

Dihydrocaffeic acid

Identification

PhytoHub ID

PHUB000604

Name

Dihydrocaffeic acid

Systematic Name

3-(3',4'-dihydroxyphenyl)propanoic acid

Synonyms

2,3-Dihydrocaffeic acid
3-(3,4-dihydroxyphenyl)propanoic acid
3-(3,4-dihydroxyphenyl)propionic acid
3-(3',4'-Dihydroxyphenyl)propionic acid
3,4-dihydroxy-dihydrocinnamic acid
3,4-dihydroxybenzenepropanoic acid
hydrocaffeic acid

CAS Number

1078-61-1

Average Mass

182.175

Monoisotopic Mass

182.057908802

Chemical Formula

C₉H₁₀O₄

IUPAC Name

3-(3,4-dihydroxyphenyl)propanoic acid

InChI Key

DZAUWHJDUNRCTF-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)

SMILES

OC(=O)CCC1=CC(O)=C(O)C=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 2.62e+00 g/l
LogS (ALOGPS): -1.84
LogP (ALOGPS): 1.04
Hydrogen Acceptors: 4
Hydrogen Donors: 3
Rotatable Bond Count: 3
Polar Surface Area: 77.76
Refractivity: 45.9284
Polarizability: 17.84878987605153
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -6.289086658260411
pKa (strongest acidic): 3.8379150142223004
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

ChEBI: 48400
ChEBI: 58744
PeakForestCompound: 000468

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Phenolic acids
Sub-class: Phenolic acids subclass not specified

Taxonomy as Metabolite

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

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Eriocitrin	Polyphenols	Flavonoids	Flavanones	Show Food Phytochemical
Eriodictyol	Polyphenols	Flavonoids	Flavanones	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
Ferulic 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
Coffee Chlorogenic acids	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show Food Phytochemical
Yerba mate Chlorogenic acids	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Phenylpropanoic acids
Super-class: Phenylpropanoids and polyketides
Sub-class: Not Available
Direct Parent Name: Phenylpropanoic acids
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acids", "Catechols", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides"]
External Descriptor Annotations: ["catechols", "monocarboxylic acid"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3-phenylpropanoic-acid", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Catechol", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.005);(71.0,0.005);(72.0,0.024);(76.0,0.016);(77.0,0.03);(78.0,0.006);(79.0,0.005);(80.0,0.0);(81.0,0.001);(82.0,0.015);(83.0,0.007);(84.0,0.002);(85.0,0.005);(86.0,0.001);(87.0,0.005);(88.0,0.004);(89.0,0.012);(90.0,0.004);(91.0,0.026);(92.0,0.003);(93.0,0.004);(94.0,0.001);(95.0,0.006);(96.0,0.001);(97.0,0.003);(98.0,0.0);(99.0,0.009);(100.0,0.001);(101.0,0.006);(102.0,0.004);(103.0,0.017);(104.0,0.009);(105.0,0.026);(106.0,0.003);(107.0,0.004);(108.0,0.001);(109.0,0.003);(110.0,0.001);(111.0,0.001);(112.0,0.0);(113.0,0.001);(114.0,0.001);(115.0,0.023);(116.0,0.015);(117.0,0.024);(118.0,0.006);(119.0,0.021);(120.0,0.003);(121.0,0.006);(122.0,0.001);(123.0,0.003);(124.0,0.0);(125.0,0.001);(126.0,0.0);(127.0,0.001);(128.0,0.002);(129.0,0.006);(130.0,0.001);(131.0,0.025);(132.0,0.004);(133.0,0.042);(134.0,0.007);(135.0,0.014);(136.0,0.006);(137.0,0.006);(138.0,0.001);(139.0,0.001);(140.0,0.0);(141.0,0.001);(142.0,0.0);(143.0,0.003);(144.0,0.001);(145.0,0.005);(146.0,0.001);(150.0,0.013);(151.0,0.016);(152.0,0.002);(153.0,0.002);(154.0,0.0);(155.0,0.001);(156.0,0.0);(157.0,0.001);(158.0,0.0);(159.0,0.002);(160.0,0.002);(161.0,0.014);(162.0,0.015);(163.0,0.017);(164.0,0.005);(165.0,0.006);(166.0,0.004);(167.0,0.002);(168.0,0.001);(169.0,0.001);(170.0,0.0);(171.0,0.0);(172.0,0.0);(173.0,0.001);(174.0,0.001);(175.0,0.004);(176.0,0.001);(177.0,0.023);(178.0,0.012);(179.0,1.0);(180.0,0.168);(181.0,0.055);(182.0,0.006);(183.0,0.001);(184.0,0.001);(185.0,0.001);(186.0,0.0);(187.0,0.001);(188.0,0.0);(189.0,0.003);(190.0,0.002);(191.0,0.011);(192.0,0.051);(193.0,0.067);(194.0,0.013);(195.0,0.007);(196.0,0.001);(197.0,0.001);(198.0,0.0);(199.0,0.0);(200.0,0.0);(201.0,0.0);(202.0,0.0);(203.0,0.004);(204.0,0.001);(205.0,0.006);(206.0,0.002);(207.0,0.01);(208.0,0.002);(209.0,0.006);(210.0,0.001);(211.0,0.001);(212.0,0.0);(213.0,0.0);(214.0,0.0);(215.0,0.0);(216.0,0.0);(217.0,0.001);(218.0,0.001);(219.0,0.006);(220.0,0.002);(221.0,0.01);(222.0,0.002);(223.0,0.01);(224.0,0.002);(225.0,0.001);(226.0,0.0);(227.0,0.0);(228.0,0.0);(229.0,0.0);(230.0,0.0);(231.0,0.0);(232.0,0.0);(233.0,0.002);(234.0,0.001);(235.0,0.003);(236.0,0.001);(237.0,0.005);(238.0,0.001);(239.0,0.001);(240.0,0.001);(241.0,0.0);(242.0,0.0);(243.0,0.0);(244.0,0.0);(245.0,0.0);(246.0,0.0);(247.0,0.0);(248.0,0.0);(249.0,0.001);(250.0,0.001);(251.0,0.004);(252.0,0.001);(253.0,0.001);(254.0,0.001);(255.0,0.0);(256.0,0.0);(257.0,0.0);(258.0,0.0);(259.0,0.0);(260.0,0.0);(261.0,0.0);(262.0,0.0);(263.0,0.001);(264.0,0.001);(265.0,0.025);(266.0,0.008);(267.0,0.18);(268.0,0.048);(269.0,0.02);(270.0,0.004);(271.0,0.001);(272.0,0.001);(273.0,0.001);(274.0,0.001);(275.0,0.001);(276.0,0.0);(277.0,0.001);(278.0,0.0);(279.0,0.001);(280.0,0.118);(281.0,0.039);(282.0,0.015);(283.0,0.003);(284.0,0.001);(285.0,0.0);(286.0,0.0);(287.0,0.0);(288.0,0.0);(289.0,0.0);(290.0,0.0);(291.0,0.001);(292.0,0.001);(293.0,0.003);(294.0,0.001);(295.0,0.006);(296.0,0.001);(297.0,0.001);(298.0,0.0);(299.0,0.0);(300.0,0.0);(301.0,0.0);(302.0,0.0);(303.0,0.0);(304.0,0.0);(305.0,0.0);(306.0,0.0);(307.0,0.001);(308.0,0.001);(309.0,0.001);(310.0,0.002);(311.0,0.001);(312.0,0.0);(313.0,0.0);(314.0,0.0);(315.0,0.0);(316.0,0.0);(317.0,0.0);(318.0,0.0);(319.0,0.0);(320.0,0.0);(321.0,0.0);(322.0,0.0);(323.0,0.0);(324.0,0.0);(325.0,0.001);(326.0,0.001);(327.0,0.0);(328.0,0.0);(329.0,0.0);(330.0,0.0);(331.0,0.0);(332.0,0.0);(333.0,0.0);(334.0,0.0);(335.0,0.0);(336.0,0.0);(337.0,0.0);(338.0,0.0);(339.0,0.0);(340.0,0.0);(341.0,0.0);(342.0,0.0);(343.0,0.0);(344.0,0.0);(345.0,0.0);(346.0,0.0);(347.0,0.0);(348.0,0.0);(349.0,0.0);(350.0,0.0);(351.0,0.0);(352.0,0.0);(353.0,0.0);(355.0,0.0);(356.0,0.0);(357.0,0.0);(358.0,0.0);(359.0,0.0);(360.0,0.0);(361.0,0.0);(362.0,0.0);(363.0,0.0);(364.0,0.0);(365.0,0.0);(366.0,0.0);(367.0,0.0);(368.0,0.0);(369.0,0.0);(370.0,0.0);(379.0,0.0);(380.0,0.0);(381.0,0.0);(382.0,0.0);(383.0,0.012);(384.0,0.008);(385.0,0.004);(386.0,0.001);(387.0,0.0);(388.0,0.0);(389.0,0.0);(390.0,0.0);(391.0,0.0);(392.0,0.0);(393.0,0.0);(394.0,0.0);(395.0,0.0);(396.0,0.001);(397.0,0.007);(398.0,0.123);(399.0,0.051);(400.0,0.025);(401.0,0.006);(402.0,0.001);(403.0,0.0);(404.0,0.0);(405.0,0.0);(406.0,0.0);(407.0,0.0);(408.0,0.0);(409.0,0.0);(410.0,0.0);(420.0,0.0);(421.0,0.0);(422.0,0.0);(423.0,0.0);(424.0,0.0);(425.0,0.0);(426.0,0.0);(440.0,0.0);(441.0,0.0);(442.0,0.0);(443.0,0.0);(460.0,0.0);(462.0,0.0);(464.0,0.0)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.005);(71.0,0.005);(72.0,0.024);(76.0,0.016);(77.0,0.03);(78.0,0.006);(79.0,0.005);(80.0,0.0);(81.0,0.001);(82.0,0.015);(83.0,0.007);(84.0,0.002);(85.0,0.005);(86.0,0.001);(87.0,0.005);(88.0,0.004);(89.0,0.012);(90.0,0.004);(91.0,0.026);(92.0,0.003);(93.0,0.004);(94.0,0.001);(95.0,0.006);(96.0,0.001);(97.0,0.003);(98.0,0.0);(99.0,0.009);(100.0,0.001);(101.0,0.006);(102.0,0.004);(103.0,0.017);(104.0,0.009);(105.0,0.026);(106.0,0.003);(107.0,0.004);(108.0,0.001);(109.0,0.003);(110.0,0.001);(111.0,0.001);(112.0,0.0);(113.0,0.001);(114.0,0.001);(115.0,0.023);(116.0,0.015);(117.0,0.024);(118.0,0.006);(119.0,0.021);(120.0,0.003);(121.0,0.006);(122.0,0.001);(123.0,0.003);(124.0,0.0);(125.0,0.001);(126.0,0.0);(127.0,0.001);(128.0,0.002);(129.0,0.006);(130.0,0.001);(131.0,0.025);(132.0,0.004);(133.0,0.042);(134.0,0.007);(135.0,0.014);(136.0,0.006);(137.0,0.006);(138.0,0.001);(139.0,0.001);(140.0,0.0);(141.0,0.001);(142.0,0.0);(143.0,0.003);(144.0,0.001);(145.0,0.005);(146.0,0.001);(150.0,0.013);(151.0,0.016);(152.0,0.002);(153.0,0.002);(154.0,0.0);(155.0,0.001);(156.0,0.0);(157.0,0.001);(158.0,0.0);(159.0,0.002);(160.0,0.002);(161.0,0.014);(162.0,0.015);(163.0,0.017);(164.0,0.005);(165.0,0.006);(166.0,0.004);(167.0,0.002);(168.0,0.001);(169.0,0.001);(170.0,0.0);(171.0,0.0);(172.0,0.0);(173.0,0.001);(174.0,0.001);(175.0,0.004);(176.0,0.001);(177.0,0.023);(178.0,0.012);(179.0,1.0);(180.0,0.168);(181.0,0.055);(182.0,0.006);(183.0,0.001);(184.0,0.001);(185.0,0.001);(186.0,0.0);(187.0,0.001);(188.0,0.0);(189.0,0.003);(190.0,0.002);(191.0,0.011);(192.0,0.051);(193.0,0.067);(194.0,0.013);(195.0,0.007);(196.0,0.001);(197.0,0.001);(198.0,0.0);(199.0,0.0);(200.0,0.0);(201.0,0.0);(202.0,0.0);(203.0,0.004);(204.0,0.001);(205.0,0.006);(206.0,0.002);(207.0,0.01);(208.0,0.002);(209.0,0.006);(210.0,0.001);(211.0,0.001);(212.0,0.0);(213.0,0.0);(214.0,0.0);(215.0,0.0);(216.0,0.0);(217.0,0.001);(218.0,0.001);(219.0,0.006);(220.0,0.002);(221.0,0.01);(222.0,0.002);(223.0,0.01);(224.0,0.002);(225.0,0.001);(226.0,0.0);(227.0,0.0);(228.0,0.0);(229.0,0.0);(230.0,0.0);(231.0,0.0);(232.0,0.0);(233.0,0.002);(234.0,0.001);(235.0,0.003);(236.0,0.001);(237.0,0.005);(238.0,0.001);(239.0,0.001);(240.0,0.001);(241.0,0.0);(242.0,0.0);(243.0,0.0);(244.0,0.0);(245.0,0.0);(246.0,0.0);(247.0,0.0);(248.0,0.0);(249.0,0.001);(250.0,0.001);(251.0,0.004);(252.0,0.001);(253.0,0.001);(254.0,0.001);(255.0,0.0);(256.0,0.0);(257.0,0.0);(258.0,0.0);(259.0,0.0);(260.0,0.0);(261.0,0.0);(262.0,0.0);(263.0,0.001);(264.0,0.001);(265.0,0.025);(266.0,0.008);(267.0,0.18);(268.0,0.048);(269.0,0.02);(270.0,0.004);(271.0,0.001);(272.0,0.001);(273.0,0.001);(274.0,0.001);(275.0,0.001);(276.0,0.0);(277.0,0.001);(278.0,0.0);(279.0,0.001);(280.0,0.118);(281.0,0.039);(282.0,0.015);(283.0,0.003);(284.0,0.001);(285.0,0.0);(286.0,0.0);(287.0,0.0);(288.0,0.0);(289.0,0.0);(290.0,0.0);(291.0,0.001);(292.0,0.001);(293.0,0.003);(294.0,0.001);(295.0,0.006);(296.0,0.001);(297.0,0.001);(298.0,0.0);(299.0,0.0);(300.0,0.0);(301.0,0.0);(302.0,0.0);(303.0,0.0);(304.0,0.0);(305.0,0.0);(306.0,0.0);(307.0,0.001);(308.0,0.001);(309.0,0.001);(310.0,0.002);(311.0,0.001);(312.0,0.0);(313.0,0.0);(314.0,0.0);(315.0,0.0);(316.0,0.0);(317.0,0.0);(318.0,0.0);(319.0,0.0);(320.0,0.0);(321.0,0.0);(322.0,0.0);(323.0,0.0);(324.0,0.0);(325.0,0.001);(326.0,0.001);(327.0,0.0);(328.0,0.0);(329.0,0.0);(330.0,0.0);(331.0,0.0);(332.0,0.0);(333.0,0.0);(334.0,0.0);(335.0,0.0);(336.0,0.0);(337.0,0.0);(338.0,0.0);(339.0,0.0);(340.0,0.0);(341.0,0.0);(342.0,0.0);(343.0,0.0);(344.0,0.0);(345.0,0.0);(346.0,0.0);(347.0,0.0);(348.0,0.0);(349.0,0.0);(350.0,0.0);(351.0,0.0);(352.0,0.0);(353.0,0.0);(355.0,0.0);(356.0,0.0);(357.0,0.0);(358.0,0.0);(359.0,0.0);(360.0,0.0);(361.0,0.0);(362.0,0.0);(363.0,0.0);(364.0,0.0);(365.0,0.0);(366.0,0.0);(367.0,0.0);(368.0,0.0);(369.0,0.0);(370.0,0.0);(379.0,0.0);(380.0,0.0);(381.0,0.0);(382.0,0.0);(383.0,0.012);(384.0,0.008);(385.0,0.004);(386.0,0.001);(387.0,0.0);(388.0,0.0);(389.0,0.0);(390.0,0.0);(391.0,0.0);(392.0,0.0);(393.0,0.0);(394.0,0.0);(395.0,0.0);(396.0,0.001);(397.0,0.007);(398.0,0.123);(399.0,0.051);(400.0,0.025);(401.0,0.006);(402.0,0.001);(403.0,0.0);(404.0,0.0);(405.0,0.0);(406.0,0.0);(407.0,0.0);(408.0,0.0);(409.0,0.0);(410.0,0.0);(420.0,0.0);(421.0,0.0);(422.0,0.0);(423.0,0.0);(424.0,0.0);(425.0,0.0);(426.0,0.0);(440.0,0.0);(441.0,0.0);(442.0,0.0);(443.0,0.0);(460.0,0.0);(462.0,0.0);(464.0,0.0)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.98927962,1.259941307);(44.99710422,5.046217562);(51.02292522,1.445184949);(59.01275342,1.230100917);(93.03348852,2.94903709);(95.01275342,1.12327021);(95.04913772,1.969538124);(107.0491377,0.9554357429);(108.020578,2.04753527);(109.0284026,5.145248148);(109.0647869,1.395236348);(110.0362272,3.274559089);(111.0440518,2.480733997);(112.0518764,1.141293834);(113.059701,1.063349484);(120.020578,1.046973953);(121.0284026,6.603603254);(122.0362272,4.419992646);(123.0440518,10.3472223);(134.0362272,1.445971008);(135.0440518,3.399993369);(136.0518764,8.955437117);(137.059701,5.961951493);(138.0675256,4.787211204);(152.0467905,1.076379231);(153.0546151,1.020201985);(154.0624397,0.9682851597);(164.0467905,4.175998092);(165.0546151,5.078852751);(181.0495292,1.523641343);(182.0573538,6.661603024)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.9031555253);(72.03897522,0.7789230531);(73.04679982,12.4398542);(74.04796012,1.064431505);(74.05462442,0.726725687);(75.02606472,5.210627257);(89.04171392,3.528771176);(90.04953852,1.348552951);(91.05736312,1.170667969);(117.036628,1.255502495);(131.0522772,1.048619738);(265.1074502,2.450421499);(267.1230994,6.971315721);(268.1249694,1.7497292);(280.130924,0.8659643902);(281.1387486,4.071284124);(282.140687,1.068646008);(297.1336627,1.844850655);(308.1258381,0.7273886545);(309.1336627,3.361844204);(310.1356621,0.9213221137);(324.1207522,0.833192242);(325.1285768,3.083795143);(326.1305793,0.8462781738);(326.1364014,3.202883398);(327.1384062,0.8794397699);(327.144226,1.681384763);(382.1446268,0.8610220747);(383.1524514,7.297970466);(384.154198,2.542246161);(385.1519929,1.20241988)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(43.98927962,0.9199605089);(44.99710422,3.68455328);(59.01275342,1.561730545);(108.020578,1.498683678);(109.0284026,4.042880816);(110.0362272,2.476364341);(111.0440518,1.831818856);(112.0518764,0.8034472296);(120.020578,0.8263858838);(121.0284026,8.15945171);(122.0362272,3.273376876);(123.0440518,15.13290931);(124.0474536,1.21301438);(134.0362272,1.055792215);(135.0440518,3.33007612);(136.0518764,6.809813748);(137.059701,6.987044846);(138.0675256,3.193591169);(152.0467905,0.7859305664);(153.0546151,0.7449121094);(154.0624397,0.7070044478);(164.0467905,2.770896474);(165.0546151,1.644105559);(180.0417046,0.923836878);(181.0495292,0.979539961);(182.0573538,4.883733416)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(57.01550142,1.329823872);(59.03115062,1.264665285);(71.03115062,1.389631983);(72.03897522,0.7877822287);(73.01041552,1.270504054);(73.04679982,11.01412077);(74.04796012,0.9424368614);(74.05462442,1.140996597);(75.02606472,3.889470128);(75.06244902,1.088119247);(89.04171392,5.168478805);(90.04953852,2.137097959);(91.05736312,1.801237556);(109.0284026,0.9894745486);(110.0362272,0.8299483129);(117.036628,2.695746218);(121.0284026,2.166854728);(122.0362272,0.9920946363);(123.0440518,7.471304386);(131.0522772,1.278134085);(135.0440518,1.388717345);(136.0518764,1.687153368);(137.059701,7.255414902);(138.0675256,0.8065912534);(139.0753502,1.532344163);(165.0546151,5.272020903);(181.0495292,2.093732246);(182.0573538,1.44942534);(237.0941389,0.8152839343);(239.0734038,2.885896586);(254.0968776,1.319029119)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,3.291999193);(71.03115062,0.8344671817);(73.04679982,9.072682613);(75.06244902,0.8419885291);(109.0284026,1.463021381);(121.0284026,1.417873325);(123.0440518,2.540408533);(137.059701,0.8647727588);(165.0730123,1.09650186);(167.0522772,1.362526828);(167.0886615,1.021325102);(179.0522772,1.365770965);(181.0495292,3.166579139);(181.0679264,1.197105058);(182.0573538,2.027419901);(183.0651784,1.760529982);(193.0679264,4.678795341);(194.075751,0.8397890889);(195.0835756,5.741999136);(196.0858164,0.9507234395);(207.0835756,1.038359829);(208.0914002,1.459103448);(209.0992248,2.114945417);(210.1070494,0.8244419255);(221.0628405,1.143628825);(236.0863143,1.059233389);(237.0941389,2.485273377);(239.0734038,4.469762929);(240.0757232,0.7934603304);(253.089053,0.8960970716);(254.0968776,1.778397283)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,3.430015864);(71.03115062,0.8817585423);(73.04679982,9.589637429);(74.04796012,0.8205491828);(75.06244902,0.8897061435);(109.0284026,1.528578229);(123.0440518,2.673293763);(137.059701,0.9079116214);(153.0546151,0.988990496);(167.0522772,1.206139507);(179.0522772,1.422862717);(180.0417046,0.8251095117);(181.0495292,3.332903551);(181.0679264,1.267900532);(182.0573538,2.151917648);(183.0651784,1.851108077);(193.0679264,2.35073712);(194.075751,0.8924332144);(195.0835756,5.578315901);(196.0858164,0.9236218179);(207.0835756,1.0972063);(208.0914002,1.55057073);(209.0992248,2.240020959);(210.1070494,0.8761239786);(221.0628405,1.193052975);(236.0863143,1.124096168);(237.0941389,2.626120089);(239.0734038,5.207193716);(240.0757232,0.9243670664);(253.089053,0.9468811536);(254.0968776,1.960252135)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.03115062,1.584306672);(71.03115062,1.154254068);(73.01041552,1.542917519);(73.04679982,12.63895362);(74.04796012,1.081467693);(74.05462442,0.9388992654);(75.02606472,3.978616381);(75.06244902,0.9038120041);(89.04171392,4.289157818);(90.04953852,1.751058362);(91.05736312,1.496141282);(117.036628,1.627936501);(131.0522772,1.322251456);(181.0679264,1.00987798);(193.0679264,1.84340724);(195.0835756,6.238944091);(196.0858164,1.033004402);(207.0835756,0.7940783553);(209.0992248,6.002840726);(210.1015429,1.062908341);(237.0941389,4.168946044);(239.0734038,2.528115073);(252.0812284,0.8382228039);(253.089053,2.293959413);(254.0968776,1.648542605);(255.1047022,1.671735347);(283.1180135,0.8106750571);(310.105103,0.8091952656);(311.1129276,5.410914972);(312.1148676,1.422710988);(326.1364014,0.8372736675)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.03115062,1.578077484);(71.03115062,1.127683611);(73.01041552,1.534077735);(73.04679982,12.41284259);(74.04796012,1.062120223);(74.05462442,0.9162744267);(75.02606472,3.952957795);(75.06244902,0.8830066209);(89.04171392,4.189979171);(90.04953852,1.707994599);(91.05736312,1.461700721);(117.036628,1.588126695);(131.0522772,1.291813767);(181.0679264,1.078859668);(193.0679264,3.252762299);(195.0835756,6.141834483);(196.0858164,1.016925615);(207.0835756,0.7757989959);(209.0992248,5.310723071);(210.1015429,0.9403567584);(237.0941389,4.085954237);(239.0734038,2.505244669);(252.0812284,0.8189272573);(253.089053,2.813900165);(254.0968776,1.607760503);(255.1047022,1.633252682);(283.1180135,1.12620018);(310.105103,0.7905679211);(311.1129276,5.183897399);(312.1148676,1.363020456);(326.1364014,0.8024645775)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,4.087376903);(59.03115062,1.016628903);(73.01041552,0.915972459);(73.04679982,10.8309067);(74.04796012,0.9267599224);(75.02606472,1.391443882);(109.0284026,0.7851521219);(125.059701,1.030204424);(195.0835756,1.648126037);(209.0628405,0.8582700444);(224.0863143,0.9896240647);(225.0941389,2.705811211);(239.0734038,3.459250749);(251.091801,0.9399334315);(252.0812284,0.8782729576);(253.089053,3.846066369);(253.1074502,0.8322429854);(254.0968776,2.108347115);(255.1047022,1.689831525);(265.1074502,2.479090666);(266.1152748,1.182187092);(267.1230994,3.623945651);(268.1249694,0.9095734262);(281.1387486,1.87345849);(282.1465732,1.010327248);(308.1258381,0.9842253857);(309.1336627,1.509371986);(310.105103,0.8757375318);(311.1129276,5.834366555);(312.1148676,1.534050609);(326.1364014,0.9003831752)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,0.9262635211);(57.01550142,1.046060095);(57.06987282,1.912168464);(59.03115062,2.862118683);(73.01041552,2.449171213);(75.02606472,8.657446885);(76.03388932,0.7400677746);(77.04171392,2.357656624);(103.0209788,1.536328686);(109.0284026,0.7660666181);(115.0937474,1.195756765);(117.036628,0.7884662145);(117.0730123,1.726495417);(121.0284026,1.797575416);(123.0440518,5.107364687);(131.0886615,1.855153604);(135.0440518,1.011270799);(136.0518764,0.8995256081);(137.059701,6.366280173);(138.0675256,0.908682672);(139.0753502,1.546589944);(165.0546151,5.956754988);(181.0495292,2.643130636);(182.0573538,1.036084026);(183.0651784,2.468963669);(211.0784897,0.7492341467);(225.0577546,0.9036049847);(239.0734038,3.888259449);(240.0812284,1.430505784);(241.089053,0.8954041579);(281.1203514,1.203836954)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.03857442,0.6994696192);(44.99710422,3.946361852);(47.01275342,1.350029499);(55.05422362,1.027131364);(57.06987282,2.150378841);(59.03115062,1.618112469);(59.08552202,0.7331542527);(75.02606472,0.8016265079);(109.0284026,0.9787797714);(111.0440518,0.7482045864);(115.0937474,0.8103265019);(121.0284026,0.7155222249);(123.0440518,1.116531591);(165.0546151,0.722877532);(167.0522772,1.681194712);(179.0522772,3.245783092);(181.0495292,4.237514673);(181.0679264,2.216371434);(182.0573538,3.293913869);(183.0651784,3.784355224);(193.0679264,2.239793512);(195.0835756,2.925177831);(211.0784897,0.9843960304);(221.0628405,1.254862075);(225.0577546,1.750348415);(237.1305232,1.141011397);(239.0734038,5.258699124);(240.0757232,0.9335101684);(240.0812284,1.439097493);(241.089053,1.536543448);(281.1203514,2.549700031)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.03857442,0.7175086432);(44.99710422,1.471855651);(47.01275342,1.17839509);(55.05422362,1.055952195);(56.06204822,0.5996283422);(57.06987282,2.210717477);(58.07769742,0.6252941516);(59.03115062,1.032850625);(59.08552202,0.7534359219);(115.0937474,0.8340710487);(123.0440518,0.8426093255);(167.0522772,0.9066041116);(179.0522772,1.695966546);(180.0417046,0.6469316436);(181.0495292,2.997885721);(181.0679264,2.307148891);(182.0573538,3.38450551);(183.0651784,2.993700269);(193.0679264,1.352010819);(195.0835756,2.050362865);(223.0784897,0.6757594646);(225.0577546,1.795489157);(237.1305232,1.196753347);(238.0655792,0.709783319);(239.0734038,32.65482728);(240.0757232,5.796797381);(240.0812284,1.484776346);(241.0733702,1.814300923);(241.089053,1.730449761);(281.1203514,2.757172154)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,1.225720741);(57.06987282,2.059560534);(59.03115062,1.025411105);(73.01041552,1.176288349);(75.02606472,3.991204008);(77.04171392,1.136223248);(115.0937474,2.568332377);(131.0886615,5.112305955);(133.1043107,2.356150548);(193.0679264,1.281377056);(195.0835756,0.7252168675);(237.1305232,2.49009133);(239.0734038,4.181849375);(240.0757232,0.7423506883);(251.1461724,2.765199065);(253.1618216,0.7733931667);(279.1410865,3.16814256);(295.0816292,2.279711598);(295.1360006,1.613899903);(297.0972784,7.777221517);(297.1516498,1.763121151);(298.0991502,1.955501241);(299.0966756,0.805868126);(299.1129276,1.814155065);(339.144226,2.009043377);(353.1598752,3.922785769);(354.1619881,1.166696967);(354.1676998,0.9671843689);(355.1755244,1.096799227);(395.2068228,2.192739528);(396.2090727,0.7277643345)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,1.21628186);(57.06987282,2.042059248);(59.03115062,1.02186345);(73.01041552,1.171014153);(75.02606472,4.002509023);(77.04171392,1.128786744);(115.0937474,2.545941186);(131.0886615,5.064605349);(133.1043107,2.336632259);(179.0522772,1.295256208);(193.0679264,1.2702583);(237.1305232,2.5057568);(239.0734038,4.150122841);(240.0757232,0.7367186791);(251.1461724,2.750357974);(253.1618216,0.7685374388);(279.1410865,3.144744902);(295.0816292,2.263376151);(295.1360006,1.600148281);(297.0972784,7.850565454);(297.1516498,1.53161687);(298.0991502,1.973942809);(299.0966756,0.8134679535);(299.1129276,1.811908778);(325.1649611,0.8463074235);(339.144226,1.988588033);(353.1598752,3.886530457);(354.1619881,1.155914079);(354.1676998,0.9797509472);(355.1755244,1.083870968);(395.2068228,2.168392027)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,2.741944102);(55.05422362,1.237289805);(57.06987282,2.187739888);(75.02606472,1.036225435);(115.0937474,1.765691656);(125.059701,0.7803177253);(131.0886615,0.7497105646);(239.0734038,4.996146009);(240.0757232,0.8869024433);(265.1254373,0.7020891668);(267.1410865,1.454787775);(279.1410865,0.7431356954);(293.1387486,1.081912627);(295.0816292,2.292502463);(295.1360006,2.488978541);(295.1543978,1.407696139);(297.0972784,7.964030414);(297.1516498,2.105077032);(298.0991502,2.00247239);(299.0966756,0.8252250821);(299.1129276,2.371084945);(307.1543978,1.576062966);(309.170047,0.7931982383);(339.144226,2.468001686);(340.1462859,0.7056546353);(353.1598752,3.902373102);(354.1619881,1.160625926);(354.1676998,0.9464190543);(355.1755244,1.529546791);(395.2068228,2.333391916);(396.2090727,0.7744464826)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(57.06987282,0.8553532586);(59.03115062,0.9595277649);(73.01041552,1.556641203);(75.02606472,4.793662447);(131.0886615,0.8141155411);(307.1543978,1.199886335);(309.170047,0.9928675566);(351.2169946,1.879263375);(353.1598752,5.758838462);(354.1619881,1.712767346);(365.2326438,1.731844084);(381.2275579,1.102413947);(393.2275579,2.179349867);(394.2298453,0.7475526599);(409.1681006,2.215336836);(409.222472,2.012918273);(410.1699479,0.8219733177);(411.1837498,13.98971768);(411.2381212,1.166313839);(412.1856007,5.194909164);(413.1835583,2.418928081);(413.199399,2.02527041);(414.2012535,0.752666867);(466.238522,1.425052985);(467.2463466,3.688290231);(468.2483717,1.539173366);(469.2619958,1.748940736);(470.2640239,0.7303813694);(509.2932942,4.156740784);(510.2954266,1.877996371);(511.2939946,0.8545534056)
LC-MS/MS	Quattro_QQQ	Positive	low	View Spectrum	(93.0,5.73);(111.0,6.835);(113.0,8.381);(119.0,5.358);(133.0,5.09);(135.0,14.005);(136.0,6.268);(137.0,34.11);(139.0,30.24);(140.0,23.129);(141.0,100.0);(151.0,9.361);(163.0,3.651);(165.0,24.49);(166.0,8.758);(183.0,30.912)
LC-MS/MS	Quattro_QQQ	Positive	med	View Spectrum	(65.0,67.506);(66.0,24.768);(67.0,12.485);(77.0,11.609);(79.0,10.881);(89.0,20.014);(91.0,30.471);(92.0,16.732);(93.0,100.0);(94.0,33.976);(95.0,53.945);(103.0,12.267);(107.0,9.88);(109.0,8.182);(111.0,10.652);(113.0,12.612);(119.0,9.889);(137.0,10.88)
LC-MS/MS	Quattro_QQQ	Positive	high	View Spectrum	(63.0,8.196);(65.0,100.0);(66.0,40.885);(67.0,15.859);(77.0,22.131);(78.0,11.931);(79.0,10.157);(89.0,24.814);(90.0,10.215);(91.0,18.272);(92.0,14.396);(93.0,16.418);(94.0,5.896);(95.0,7.941)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(44.7,0.003003003);(59.0,0.007007007);(72.6,0.001001001);(93.0,0.002002002);(99.0,0.003003003);(109.0,0.003003003);(119.1,0.003003003);(120.8,0.003003003);(123.0,0.001001001);(135.1,0.001001001);(137.0,0.0550550551);(141.2,0.003003003);(144.9,0.002002002);(148.7,0.001001001);(151.3,0.001001001);(181.2,1.0)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(45.2,0.013013013);(57.4,0.001001001);(59.0,0.2482482482);(73.2,0.003003003);(80.8,0.01001001);(84.8,0.002002002);(89.3,0.002002002);(91.1,0.004004004);(92.9,0.016016016);(94.4,0.002002002);(95.0,0.016016016);(99.4,0.008008008);(100.9,0.002002002);(104.7,0.004004004);(107.0,0.01001001);(109.1,0.2652652653);(118.0,0.003003003);(118.9,0.1221221221);(121.0,0.1681681682);(122.3,0.036036036);(135.0,0.1031031031);(137.2,1.0);(138.7,0.001001001);(141.0,0.001001001);(144.6,0.001001001);(149.3,0.007007007);(165.9,0.009009009);(181.2,0.3673673674)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(41.1,0.016016016);(45.2,0.027027027);(59.0,1.0);(70.7,0.002002002);(79.0,0.006006006);(80.9,0.039039039);(89.5,0.003003003);(91.3,0.016016016);(93.0,0.1161161161);(95.2,0.0570570571);(107.4,0.037037037);(107.8,0.031031031);(109.3,0.5335335335);(118.0,0.012012012);(118.9,0.2032032032);(121.1,0.4114114114);(121.9,0.1401401401);(135.3,0.3163163163);(137.0,0.1681681682);(166.0,0.009009009);(181.2,0.013013013)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(41.1,0.1831831832);(45.2,0.0500500501);(52.9,0.01001001);(57.0,0.008008008);(59.2,1.0);(67.2,0.016016016);(78.4,0.006006006);(81.2,0.0850850851);(90.2,0.012012012);(91.0,0.024024024);(93.0,0.3543543544);(96.7,0.006006006);(106.8,0.018018018);(107.5,0.042042042);(108.2,0.1071071071);(109.4,0.5885885886);(116.9,0.036036036);(119.0,0.1671671672);(121.0,0.1891891892);(122.3,0.046046046);(134.4,0.038038038);(135.3,0.2482482482)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(41.1,0.8498498498);(45.2,0.0900900901);(52.8,0.038038038);(59.2,1.0);(65.3,0.1051051051);(78.7,0.023023023);(80.8,0.1131131131);(89.9,0.0600600601);(91.4,0.1351351351);(93.3,0.4134134134);(108.0,0.6236236236);(109.0,0.6916916917);(117.0,0.2182182182);(118.9,0.0830830831);(121.3,0.1281281281);(133.6,0.0530530531);(135.2,0.0900900901)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(44.7,0.277901);(59.0,0.732647);(72.6,0.03158);(93.0,0.20211);(99.0,0.277901);(109.0,0.290532);(119.1,0.271585);(120.8,0.30948);(123.0,0.069475);(135.1,0.094739);(137.0,5.507484);(141.2,0.303164);(144.9,0.183162);(148.7,0.13895);(151.3,0.132634);(181.2,100.0)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(45.2,1.269358);(57.4,0.076161);(59.0,24.854024);(73.2,0.330033);(80.8,1.015486);(84.8,0.228484);(89.3,0.17771);(91.1,0.380807);(92.9,1.650165);(94.4,0.203097);(95.0,1.624778);(99.4,0.812389);(100.9,0.203097);(104.7,0.35542);(107.0,0.990099);(109.1,26.504189);(118.0,0.253872);(118.9,12.261995);(121.0,16.831683);(122.3,3.579589);(135.0,10.357959);(137.2,100.0);(138.7,0.101549);(141.0,0.126936);(144.6,0.101549);(149.3,0.71084);(165.9,0.88855);(181.2,36.735212)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(41.1,1.579779);(45.2,2.685624);(59.0,100.0);(70.7,0.236967);(79.0,0.552923);(80.9,3.870458);(89.5,0.315956);(91.3,1.579779);(93.0,11.611374);(95.2,5.687204);(107.4,3.71248);(107.8,3.080569);(109.3,53.396524);(118.0,1.184834);(118.9,20.300158);(121.1,41.153239);(121.9,13.981043);(135.3,31.674566);(137.0,16.824645);(166.0,0.947867);(181.2,1.263823)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(41.1,18.346774);(45.2,5.040323);(52.9,1.008065);(57.0,0.806452);(59.2,100.0);(67.2,1.612903);(78.4,0.604839);(81.2,8.467742);(90.2,1.209677);(91.0,2.419355);(93.0,35.483871);(96.7,0.604839);(106.8,1.814516);(107.5,4.233871);(108.2,10.685484);(109.4,58.870968);(116.9,3.629032);(119.0,16.733871);(121.0,18.951613);(122.3,4.637097);(134.4,3.830645);(135.3,24.798387)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(41.1,84.962406);(45.2,9.022556);(52.8,3.759398);(59.2,100.0);(65.3,10.526316);(78.7,2.255639);(80.8,11.278195);(89.9,6.015038);(91.4,13.533835);(93.3,41.353383);(108.0,62.406015);(109.0,69.172932);(117.0,21.804511);(118.9,8.270677);(121.3,12.781955);(133.6,5.263158);(135.2,9.022556)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(27.0234751,0.1002408025);(43.01838972,0.7094505869);(44.99765427,0.061885395);(55.01838972,0.7475062153);(57.03403978,0.704343813);(61.0289544,0.1887350814);(67.01838972,0.072861173);(69.03403978,0.0720707879);(71.01330434,0.2246992);(73.0289544,0.6645468285);(75.04460446,0.1655922757);(81.03403978,0.0619269856);(85.0289544,0.0802302489);(87.04460446,0.0683648053);(107.0496898,0.0723621789);(109.0289544,1.225281246);(111.0446045,0.5827591496);(119.0496898,0.119032053);(123.0446045,4.936551459);(133.0289544,0.254197248);(135.0446045,0.9698077557);(137.0602545,5.928955517);(139.0395191,0.065682209);(139.0759046,0.59647123);(141.0551691,0.0503272141);(147.0446045,8.876993748);(151.0395191,0.1211333186);(153.0551691,0.2250708961);(165.0551691,50.69802559);(167.0344337,0.1086453362);(183.0657338,21.24624966)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(27.0234751,0.514441837);(43.01838972,0.5643176719);(53.03912516,0.4655030439);(55.01838972,1.917440693);(57.03403978,0.612076401);(61.0289544,0.5632936024);(71.01330434,0.8563762261);(73.0289544,2.040182709);(79.05477522,0.4288226345);(81.03403978,0.6238294386);(93.03403978,0.8158486331);(99.04460446,0.4273752784);(101.0602545,0.3711882414);(105.0340398,1.177180713);(107.0496898,2.516432688);(109.0289544,2.877697356);(109.0653399,0.590931701);(111.0446045,1.46000972);(119.0496898,0.8261989567);(121.0289544,0.2883882633);(123.0446045,11.44935592);(133.0289544,1.373146206);(135.0446045,3.462360734);(137.0602545,19.84429632);(139.0395191,0.3463429007);(139.0759046,1.611107632);(147.0446045,7.634957753);(151.0395191,0.3653444074);(153.0551691,1.581222612);(165.0551691,22.79017829);(183.0657338,9.604151418)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,4.395978837);(41.03912516,1.795733575);(43.01838972,2.343337232);(51.0234751,8.264971434);(53.03912516,3.368426607);(55.01838972,1.622959912);(57.03403978,1.5749);(65.03912516,1.523770341);(67.01838972,1.400444342);(67.05477522,5.163005529);(69.03403978,1.113672104);(71.01330434,1.50733837);(73.0289544,1.250984976);(77.03912516,4.205154282);(79.01838972,2.090606225);(79.05477522,6.203655538);(81.03403978,1.488829141);(81.07042529,2.011571622);(93.03403978,3.856615042);(105.0340398,2.558109221);(107.0496898,4.568023407);(109.0289544,5.095946846);(109.0653399,1.323633598);(111.0446045,1.201678343);(119.0496898,5.220733517);(121.0653399,1.560829212);(123.0446045,12.69043483);(135.0446045,2.761076108);(137.0602545,3.755931527);(147.0446045,2.150199592);(165.0551691,1.931448697)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.2136879587);(29.00273965,0.0256349307);(41.00273965,0.5881149959);(44.99765427,0.1435402123);(53.00273965,0.0306126042);(55.01838972,0.0360770863);(59.01330434,1.716667911);(73.0289544,0.0321446697);(79.05477522,0.0360137999);(97.0289544,0.043086424);(105.0340398,0.0311049406);(107.0133043,0.0265270113);(107.0496898,0.0678099078);(109.0289544,0.184473139);(119.0496898,0.2954958486);(121.0289544,0.2448930398);(123.0446045,0.1592336228);(125.023869,0.0303682044);(125.0602545,0.0431266844);(133.0289544,0.144328743);(135.0446045,0.7317766617);(137.023869,0.0396879726);(137.0602545,11.49454251);(139.0395191,0.2037713137);(145.0289544,0.2117192762);(149.023869,0.0371587031);(151.0395191,0.249534697);(155.0344337,0.1299513047);(163.0395191,16.61751375);(165.0187836,0.1056814225);(181.0500838,66.08572065)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,0.2742244001);(41.00273965,2.272090425);(44.99765427,0.9020807202);(55.01838972,0.2571816546);(59.01330434,7.390432749);(79.05477522,0.2885005033);(95.04968984,0.4961961683);(97.0289544,0.2261555314);(105.0340398,0.3242526105);(107.0133043,0.2620423773);(107.0496898,0.5811267878);(109.0289544,0.6602657801);(119.0133043,0.2400289129);(119.0496898,0.8818719204);(121.0289544,2.297804834);(123.0446045,0.8309820308);(125.0602545,0.2555586037);(127.0395191,0.1627448336);(133.0289544,1.020986385);(135.0446045,2.239777126);(137.023869,0.515142805);(137.0602545,17.00386701);(139.0395191,1.0627034);(145.0289544,1.586407501);(149.023869,0.6109615373);(151.0395191,0.3501979612);(153.0187836,0.1868930179);(155.0344337,0.2607696601);(163.0395191,25.18608523);(165.0187836,0.9364361332);(181.0500838,30.43623138)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,19.10359939);(44.99765427,4.274506456);(55.01838972,1.159116743);(59.01330434,25.04562269);(65.03912516,0.7288544568);(68.99765427,0.5638774472);(77.03912516,0.5616183473);(79.05477522,0.9275150476);(91.01838972,0.9309983922);(95.04968984,0.5893765949);(97.0289544,0.6043635324);(105.0340398,1.500716735);(107.0133043,1.286440861);(107.0496898,2.07843892);(109.0289544,3.37789131);(117.0340398,1.192184058);(119.0133043,0.7190740724);(119.0496898,3.59018279);(121.0289544,4.259897527);(123.0446045,0.7510711393);(133.0289544,3.0932598);(135.008219,0.6777818875);(135.0446045,3.011382127);(137.023869,1.02263585);(137.0602545,4.585474297);(139.0395191,0.7334195509);(145.0289544,3.110546615);(149.023869,1.318938884);(151.0395191,0.8981175794);(163.0395191,6.917812946);(181.0500838,1.38528395)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(59.01385,47.7);(59.01385,47.7);(163.04007,17.47);(163.04007,17.47);(163.04007,17.47);(163.04007,17.47);(163.04007,17.47);(163.04007,17.47);(163.04007,17.47);(163.04007,17.47);(181.05063,100.0);(181.05063,100.0);(181.05063,100.0);(181.05063,100.0);(181.05063,100.0);(181.05063,100.0);(181.05063,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(41.00329,16.64);(59.01385,23.4);(59.01385,23.4);(107.05024,5.04);(107.05024,5.04);(109.06589,5.89);(109.06589,5.89);(119.05024,15.02);(119.05024,15.02);(133.0295,5.42);(133.0295,5.42);(133.0295,5.42);(133.0295,5.42);(133.0295,5.42);(135.04515,28.65);(135.04515,28.65);(135.04515,28.65);(135.04515,28.65);(135.04515,28.65);(135.04515,28.65);(135.04515,28.65);(135.04515,28.65);(137.0608,100.0);(137.0608,100.0);(137.0608,100.0);(137.0608,100.0);(137.0608,100.0);(137.0608,100.0);(137.0608,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,83.09);(51.02402,7.51);(53.00329,7.45);(55.01894,19.89);(59.01385,9.7);(59.01385,9.7);(63.02402,19.6);(65.00329,8.53);(65.03967,9.43);(65.03967,9.43);(67.01894,14.09);(91.01894,11.85);(91.01894,11.85);(93.03459,35.21);(93.03459,35.21);(93.03459,35.21);(107.05024,18.1);(107.05024,18.1);(109.0295,12.5);(109.0295,12.5);(109.0295,12.5);(109.0295,12.5);(109.0295,12.5);(109.0295,12.5);(109.06589,21.4);(109.06589,21.4);(119.05024,16.87);(119.05024,16.87);(121.0295,40.38);(121.0295,40.38);(121.0295,40.38);(121.0295,40.38);(121.0295,40.38);(133.0295,39.2);(133.0295,39.2);(133.0295,39.2);(133.0295,39.2);(133.0295,39.2);(135.04515,100.0);(135.04515,100.0);(135.04515,100.0);(135.04515,100.0);(135.04515,100.0);(135.04515,100.0);(135.04515,100.0);(135.04515,100.0);(137.0608,10.25);(137.0608,10.25);(137.0608,10.25);(137.0608,10.25);(137.0608,10.25);(137.0608,10.25);(137.0608,10.25);(163.04007,8.92);(163.04007,8.92);(163.04007,8.92);(163.04007,8.92);(163.04007,8.92);(163.04007,8.92);(163.04007,8.92);(163.04007,8.92)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(95.04914,24.37);(95.04914,24.37);(95.04914,24.37);(119.04914,14.71);(119.04914,14.71);(123.04406,98.3);(123.04406,98.3);(123.04406,98.3);(123.04406,98.3);(123.04406,98.3);(123.04406,98.3);(123.04406,98.3);(123.04406,98.3);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(165.05462,54.32);(165.05462,54.32);(165.05462,54.32);(165.05462,54.32);(165.05462,54.32);(165.05462,54.32);(165.05462,54.32);(165.05462,54.32);(165.05462,54.32);(183.06519,20.45);(183.06519,20.45);(183.06519,20.45);(183.06519,20.45);(183.06519,20.45);(183.06519,20.45);(183.06519,20.45)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(55.01784,15.4);(67.05423,11.36);(67.05423,11.36);(81.03349,11.6);(81.03349,11.6);(81.03349,11.6);(93.03349,8.68);(93.03349,8.68);(93.03349,8.68);(95.04914,57.79);(95.04914,57.79);(95.04914,57.79);(105.03349,20.56);(109.02841,13.42);(109.02841,13.42);(109.02841,13.42);(109.02841,13.42);(109.02841,13.42);(111.04406,13.47);(111.04406,13.47);(111.04406,13.47);(111.04406,13.47);(111.04406,13.47);(111.04406,13.47);(111.04406,13.47);(119.04914,28.69);(119.04914,28.69);(121.02841,8.22);(121.02841,8.22);(121.02841,8.22);(121.02841,8.22);(121.02841,8.22);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(137.05971,56.34);(137.05971,56.34);(137.05971,56.34);(137.05971,56.34);(137.05971,56.34);(137.05971,56.34);(137.05971,56.34);(137.05971,56.34);(137.05971,56.34);(137.05971,56.34);(147.04406,11.5);(147.04406,11.5);(147.04406,11.5);(165.05462,17.48);(165.05462,17.48);(165.05462,17.48);(165.05462,17.48);(165.05462,17.48);(165.05462,17.48);(165.05462,17.48);(165.05462,17.48);(165.05462,17.48);(183.06519,8.9);(183.06519,8.9);(183.06519,8.9);(183.06519,8.9);(183.06519,8.9);(183.06519,8.9);(183.06519,8.9)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,36.99);(51.02293,38.66);(53.03858,100.0);(55.01784,18.73);(65.03858,81.98);(65.03858,81.98);(67.05423,36.44);(67.05423,36.44);(77.03858,20.72);(79.01784,17.36);(79.05423,45.53);(81.03349,75.01);(81.03349,75.01);(81.03349,75.01);(93.03349,55.75);(93.03349,55.75);(93.03349,55.75);(95.04914,73.51);(95.04914,73.51);(95.04914,73.51);(105.03349,14.79);(109.02841,17.86);(109.02841,17.86);(109.02841,17.86);(109.02841,17.86);(109.02841,17.86);(111.04406,27.41);(111.04406,27.41);(111.04406,27.41);(111.04406,27.41);(111.04406,27.41);(111.04406,27.41);(111.04406,27.41);(117.03349,14.5);(117.03349,14.5);(119.04914,42.3);(119.04914,42.3);(121.02841,13.56);(121.02841,13.56);(121.02841,13.56);(121.02841,13.56);(121.02841,13.56);(123.04406,46.35);(123.04406,46.35);(123.04406,46.35);(123.04406,46.35);(123.04406,46.35);(123.04406,46.35);(123.04406,46.35);(123.04406,46.35);(137.05971,35.82);(137.05971,35.82);(137.05971,35.82);(137.05971,35.82);(137.05971,35.82);(137.05971,35.82);(137.05971,35.82);(137.05971,35.82);(137.05971,35.82);(137.05971,35.82);(147.04406,29.61);(147.04406,29.61);(147.04406,29.61)

Food Sources

Name	Group
Blueberry	Fruit, Berries		Show
Broccoli	Vegetables, Cabbages		Show
Cider	Beverages, Alcoholic		Show
Coffee	Coffee and coffee products		Show
Common wheat	Cereals and cereal products		Show
Corn	Cereals and cereal products		Show
Grapes	Fruit, Berries		Show
Lemon	Fruit, Citrus		Show
Lettuce	Vegetables, Leaf vegetables		Show
Lime	Fruit, Citrus		Show
Olive, black	Fruit, Drupes	Publications	Show
Olive, green	Fruit, Drupes	Publications	Show
Spinach	Vegetables, Leaf vegetables		Show
Wheat bread	Cereals and cereal products		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
Caffeic acid	Blackberry	Fruit, Berries	Publications	Show
5-O-Caffeoylquinic acid	Blackberry	Fruit, Berries	Publications	Show
Ferulic acid	Blackberry	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
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
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
Eriocitrin	Lemon	Fruit, Citrus	Publications	Show
5-O-Caffeoylquinic acid	Lettuce	Vegetables, Leaf vegetables	Publications	Show
Eriocitrin	Lime	Fruit, Citrus	Publications	Show
Caffeic acid	Mate	Teas and herbal teas	Publications	Show
5-O-Caffeoylquinic acid	Mate	Teas and herbal teas	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
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
5-O-Caffeoylquinic acid	Potato	Vegetables, Tubers	Publications	Show
Ferulic acid	Rapeseed	Oilseed crops	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
Caffeic acid	Strawberry	Fruit, Berries	Publications	Show
5-O-Caffeoylquinic acid	Strawberry	Fruit, Berries	Publications	Show
Ferulic acid	Strawberry	Fruit, Berries	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
Dihydrocaffeic acid	Vanillic acid	rat	urine	Not Available	Not Available	Not Available	Not Available	C₈H₈O₄	168.042258738
Dihydrocaffeic acid	3-(3'-Hydroxyphenyl)propionic acid	rat	urine	Not Available	Not Available	Not Available	Not Available	C₉H₁₀O₃	166.062994182		Publications
Dihydrocaffeic acid	Dihydroferulic acid	rat	urine	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₂O₄	196.073558866		Publications
Dihydrocaffeic acid	Dihydrocaffeic acid-3'-O-glucuronide	rat	urine	Not Available	Not Available	Not Available	Not Available	C₁₅H₁₈O₁₀	358.08999678		Publications
Dihydrocaffeic acid	Dihydrocaffeic acid-4'-O-glucuronide	rat	urine	Not Available	Not Available	Not Available	Not Available	C₁₅H₁₈O₁₀	358.08999678		Publications
Dihydrocaffeic acid	Dihydrocaffeic acid-4'-sulfate	rat	urine	Not Available	Not Available	Not Available	Not Available	C₉H₁₀O₇S	262.014723836		Publications
Eriocitrin	Dihydrocaffeic acid	in vitro (human) rat	plasma (major), urine (major)	gut microbiota metabolite	Not Available	Not Available	Not Available	C₉H₁₀O₄	182.057908802		Publications
Eriodictyol	Dihydrocaffeic acid	in vitro (human) rat	urine	gut microbiota metabolite	Not Available	Not Available	Not Available	C₉H₁₀O₄	182.057908802		Publications
Caffeic acid	Dihydrocaffeic acid	rat	urine	gut microbiota metabolite	Not Available	Not Available	Not Available	C₉H₁₀O₄	182.057908802		Publications
5-O-Caffeoylquinic acid	Dihydrocaffeic acid	rat	urine	gut microbiota metabolite	Not Available	Not Available	Not Available	C₉H₁₀O₄	182.057908802		Publications
Ferulic acid	Dihydrocaffeic acid	human	urine	gut microbiota metabolite	Not Available	Not Available	Not Available	C₉H₁₀O₄	182.057908802
Orange flavanones	Dihydrocaffeic acid	human	plasma, urine	gut microbiota metabolite	Not Available	Not Available	Not Available	C₉H₁₀O₄	182.057908802	Detailed Intervention Studies	Publications
Cocoa Flavan-3-ols	Dihydrocaffeic acid	human	urine	gut microbiota metabolite	Not Available	Not Available	<1%	C₉H₁₀O₄	182.057908802	Detailed Intervention Studies	Publications
Black tea Flavan-3-ols	Dihydrocaffeic acid	human	urine	gut microbiota metabolite	Not Available	Not Available	<1%	C₉H₁₀O₄	182.057908802	Detailed Intervention Studies	Publications
Coffee Chlorogenic acids	Dihydrocaffeic acid	human	plasma, urine	gut microbiota metabolite	5h-8h	50-200 nmol/L	<1%	C₉H₁₀O₄	182.057908802	Detailed Intervention Studies	Publications
Yerba mate Chlorogenic acids	Dihydrocaffeic acid	human	plasma, urine	gut microbiota metabolite	5h-8h	20-50 nmol/L	<1%	C₉H₁₀O₄	182.057908802	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value
	Cocoa Flavan-3-ols		Dihydrocaffeic acid	Microbiota	Effect, clusters	Publications
	Coffee Chlorogenic acids		Dihydrocaffeic acid	Microbiota	Effect, clusters	Publications

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Showing entry for Dihydrocaffeic acid