PhytoHub: Showing entry for p-Hydroxybenzaldehyde

p-Hydroxybenzaldehyde

Identification

PhytoHub ID

PHUB000542

Name

p-Hydroxybenzaldehyde

Systematic Name

4-Hydroxybenzaldehyde

Synonyms

4-Formylphenol

CAS Number

123-08-0

Average Mass

122.123

Monoisotopic Mass

122.036779433

Chemical Formula

C₇H₆O₂

IUPAC Name

4-hydroxybenzaldehyde

InChI Key

RGHHSNMVTDWUBI-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H

SMILES

OC1=CC=C(C=O)C=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 9.51e+00 g/l
LogS (ALOGPS): -1.11
LogP (ALOGPS): 1.27
Hydrogen Acceptors: 2
Hydrogen Donors: 1
Rotatable Bond Count: 1
Polar Surface Area: 37.3
Refractivity: 34.6229
Polarizability: 11.975088213270883
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -7.095242156206047
pKa (strongest acidic): 7.320724001562799
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: Yes
MDDR-like Rule: No

Taxonomy as Food Phytochemical

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

Taxonomy as Metabolite

Metabolite Family: (Poly)phenol metabolites
Metabolite Class: Phenolic acid metabolites
Metabolite Sub-class: Benzoic and hippuric acids

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Cyanidin 3-O-glucoside	Polyphenols	Flavonoids	Anthocyanins	Show Food Phytochemical
Coffee Chlorogenic acids	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Organooxygen compounds
Super-class: Organic oxygen compounds
Sub-class: Carbonyl compounds
Direct Parent Name: Hydroxybenzaldehydes
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "Benzoyl derivatives", "Hydrocarbon derivatives", "Organic oxides"]
External Descriptor Annotations: ["a small molecule", "hydroxybenzaldehyde"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzenoid", "Benzoyl", "Hydrocarbon derivative", "Hydroxybenzaldehyde", "Monocyclic benzene moiety", "Organic oxide", "Phenol"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	EI-B	positive	Not Available	View Spectrum	(18.0,18.5);(28.0,7.6);(38.0,2.2);(39.0,2.83);(40.0,5.4);(41.0,3.3);(43.0,6.5);(50.0,0.22);(51.0,4.4);(53.0,4.4);(55.0,4.4);(57.0,0.65);(65.0,44.6);(66.0,6.5);(69.0,4.4);(71.0,0.65);(73.0,4.4);(77.0,3.3);(81.0,2.2);(83.0,0.33);(85.0,2.2);(92.0,2.2);(93.0,42.4);(94.0,0.65);(97.0,3.3);(107.0,3.3);(111.0,2.2);(113.0,0.11);(120.0,2.2);(121.0,99.99);(122.0,90.2);(123.0,0.87);(60.0,2.2);(63.0,6.5);(64.0,4.4)
GC-MS	EI-B	positive	Not Available	View Spectrum	(17.0,6.06);(18.0,2.61);(29.0,7.31);(37.0,3.27);(38.0,9.09);(39.0,32.79);(40.0,3.53);(42.0,2.97);(43.0,3.4);(44.0,1.42);(50.0,7.63);(51.0,5.82);(53.0,6.76);(55.0,1.97);(61.0,2.93);(62.0,7.45);(63.0,11.96);(64.0,3.98);(65.0,34.95);(66.0,7.78);(69.0,2.33);(74.0,1.59);(93.0,33.46);(94.0,4.77);(121.0,99.99);(122.0,81.27);(123.0,6.53)
GC-MS	EI-B	positive	Not Available	View Spectrum	(18.0,1.26);(27.0,1.78);(28.0,5.46);(29.0,5.29);(32.0,1.1);(37.0,1.94);(38.0,5.93);(39.0,31.11);(40.0,3.52);(47.0,1.09);(50.0,4.4);(51.0,4.2);(53.0,4.85);(55.0,2.05);(61.0,1.56);(62.0,4.14);(63.0,10.79);(64.0,4.56);(65.0,39.99);(66.0,7.47);(74.0,2.01);(75.0,1.59);(92.0,2.68);(93.0,32.98);(94.0,6.08);(121.0,99.99);(122.0,90.64);(123.0,10.85)
GC-MS	EI-B	positive	Not Available	View Spectrum	(86.1,0.359622);(86.8,0.15528);(87.85,2.350301);(88.8,11.199558);(90.05,2.90249);(91.05,13.695572);(92.05,1.73752);(93.05,1.344781);(94.05,0.418742);(95.05,1.746596);(96.1,0.70747);(97.05,0.446216);(98.0,0.166564);(99.0,0.442536);(100.0,0.172942);(101.1,0.170244);(102.05,3.870722);(103.1,1.276095);(104.1,6.025267);(105.0,2.320128);(106.1,0.630933);(107.1,1.075678);(108.05,0.447443);(109.05,0.953269);(110.0,0.215381);(111.0,0.191341);(112.0,0.039495);(113.0,0.068196);(114.0,0.212437);(115.15,0.26248);(116.1,2.475163);(117.1,0.954741);(118.1,0.531583);(119.05,1.02956);(120.05,3.814792);(121.05,4.07163);(122.1,0.85073);(123.05,0.864222);(124.1,0.202625);(125.1,0.113333);(126.1,0.033853);(127.1,0.051269);(128.1,0.028456);(129.1,0.048816);(130.05,0.262235);(131.1,0.589231);(132.05,0.311542);(133.05,0.967006);(134.1,0.813443);(135.1,13.72182);(136.1,2.329695);(137.1,1.07764);(138.1,0.222249);(139.1,0.187906);(140.1,0.033853);(141.1,0.038759);(142.1,0.010794);(143.1,0.026003);(144.1,0.044646);(145.05,0.268613);(146.1,1.950938);(147.1,1.461793);(148.1,1.608978);(149.1,7.416411);(150.1,12.240402);(151.15,4.115295);(152.15,0.832822);(153.1,0.203606);(154.1,0.099595);(155.1,0.047345);(156.1,0.105728);(157.1,0.041702);(158.1,0.227156);(159.15,0.208022);(160.1,3.137495);(161.1,0.934625);(162.1,1.615356);(163.1,1.389918);(164.1,0.565436);(165.1,3.477248);(166.1,1.512572);(167.05,0.460444);(168.1,0.068932);(169.1,0.016681);(170.1,0.006378);(172.1,0.146694);(173.0,0.071139);(174.05,0.615479);(175.15,0.425365);(176.05,67.836134);(177.05,45.443886);(178.1,9.61045);(179.05,1.997056);(180.1,0.286275);(181.1,1.68993);(182.1,0.180792);(183.1,0.072366);(184.1,0.003925);(185.1,0.033117);(186.1,0.014228);(188.1,0.066233);(189.1,0.02404);(190.1,1.148534);(191.05,9.701214);(192.05,12.182755);(193.05,3.898933);(194.05,0.939777);(195.05,0.244327);(196.0,0.132957);(197.0,0.038759);(198.0,0.031645);(199.0,0.026003);(200.0,0.047345);(201.0,0.021832);(202.0,0.003925);(204.0,0.015454);(205.0,0.015945);(206.0,0.074819);(207.15,0.573286);(208.1,59.196369);(209.1,9.57856);(210.05,2.641482);(211.1,0.279161);(212.1,0.027965);(213.1,0.065743);(214.1,0.023059);(215.1,0.013983);(216.1,0.005397);(217.1,0.033117);(218.1,0.010058);(219.1,0.127315);(220.1,0.02772);(221.1,0.035079);(222.15,0.681958);(223.1,100.0);(224.1,18.221759);(225.05,5.683307);(226.1,0.610082);(227.1,0.062308);(228.1,0.001227);(229.1,0.002453);(230.1,0.015945);(233.1,0.015454);(234.1,0.039495);(235.1,0.025021);(236.1,0.012265);(237.1,0.017908);(238.1,0.02404);(239.1,0.000491);(240.1,0.012756);(241.1,0.026984);(242.1,0.031645);(243.1,0.003434);(244.1,0.021832);(245.1,0.024531);(247.1,0.003434);(248.1,0.036306);(249.1,0.029682);(250.1,0.021342);(251.1,0.019134);(252.1,0.015209);(253.1,0.094689);(254.1,0.053968);(255.1,0.012756);(256.1,0.029682);(257.1,0.001227);(258.1,0.023304);(259.1,0.007114);(260.1,0.023059);(262.1,0.015454);(263.1,0.03557);(264.1,0.059855);(265.1,0.008095);(266.1,0.021342);(267.1,0.008831);(268.1,0.014228);(269.1,0.006378);(270.1,0.009567);(272.1,0.005151);(273.1,0.015945);(275.1,0.001227);(276.1,0.000736);(278.1,0.026493);(279.1,0.000491);(281.1,0.052741);(282.1,0.015945);(283.1,0.014228);(284.1,0.008831);(285.1,0.010794);(287.1,0.001227);(289.1,0.020115);(290.1,0.011284);(291.1,0.024531);(292.1,0.026984);(293.1,0.007114);(294.1,0.023304);(295.1,0.02772);(297.1,0.01202);(298.1,0.007114);(299.1,0.001472);(300.1,0.004661);(301.1,0.025021);(302.1,0.006378);(303.1,0.007605);(304.1,0.03189);(305.1,0.027229);(306.1,0.00834);(307.1,0.008831);(308.1,0.010303);(309.1,0.018153);(310.1,0.01202);(311.1,0.023795);(312.1,0.005151);(314.1,0.02404);(315.1,0.013983);(316.1,0.001962);(317.1,0.011284);(318.1,0.000491);(320.1,0.014228);(321.1,0.01619);(323.1,0.002453);(324.1,0.027965);(326.1,0.029928);(327.1,0.041457);(328.1,0.025757);(329.1,0.004416);(330.1,0.002698);(331.1,0.013492);(332.1,0.023304);(333.1,0.012265);(334.1,0.010794);(335.1,0.001227);(336.1,0.00834);(337.1,0.013492);(338.1,0.021832);(339.1,0.01202);(340.1,0.013492);(341.1,0.013492);(342.1,0.04759);(343.1,0.020606);(344.1,0.011529);(345.1,0.021832);(346.1,0.023795);(347.1,0.002453);(348.1,0.003434);(350.1,0.007114);(351.1,0.013492);(352.1,0.014719);(353.1,0.015945);(354.1,0.010058);(355.1,0.021832);(356.1,0.025267);(357.1,0.007359);(358.1,0.011284);(359.1,0.001472);(360.1,0.021832);(361.1,0.011284);(362.1,0.032381);(363.1,0.017908);(365.1,0.010058);(366.1,0.023795);(368.1,0.001472);(369.1,0.002453);(370.1,0.017908);(371.1,0.026493);(372.1,0.015209);(373.1,0.01987);(375.1,0.017417);(376.1,0.030418);(377.1,0.003434);(379.1,0.000491);(380.1,0.000491);(382.1,0.031154);(383.1,0.015945);(384.1,0.001962);(385.1,0.015945);(386.1,0.012265);(387.1,0.02772);(389.1,0.018643);(390.1,0.001962);(391.1,0.018153);(393.1,0.001962);(394.1,0.012756);(395.1,0.004416);(397.1,0.018153);(398.1,0.033853);(399.1,0.024531);(400.1,0.037042);(402.1,0.006378);(403.1,0.040967);(404.1,0.007605);(405.1,0.013983);(406.1,0.01619);(407.1,0.011529);(408.1,0.013492);(409.1,0.005397);(411.1,0.019134);(412.1,0.000736);(414.1,0.003189);(415.1,0.019134);(416.1,0.02772);(417.1,0.001227);(418.1,0.03189);(421.1,0.009322);(422.1,0.017908);(423.1,0.010058);(424.1,0.005397);(428.1,0.021097);(429.1,0.020115);(431.1,0.006623);(432.1,0.013247);(434.1,0.001962);(436.1,0.006623);(437.1,0.002453);(438.1,0.01202);(439.1,0.006378);(440.1,0.009567);(441.1,0.027965);(442.1,0.021832);(443.1,0.012756);(444.1,0.007359);(445.1,0.018643);(446.1,0.001472);(447.1,0.021097);(450.1,0.024531);(451.1,0.007359);(452.1,0.01987);(453.1,0.010058);(454.1,0.001962);(455.1,0.008831);(456.1,0.02404);(459.1,0.014719);(460.1,0.023059);(462.1,0.003925);(463.1,0.005397);(464.1,0.013492);(465.1,0.004661);(466.1,0.023304);(467.1,0.020115);(470.1,0.009567);(471.1,0.020606);(472.1,0.011529);(473.1,0.009322);(474.1,0.007605);(475.1,0.008831);(476.1,0.043665);(477.1,0.009322);(478.1,0.008831);(479.1,0.018643);(480.1,0.001472);(481.1,0.023059);(482.1,0.001472);(483.1,0.01619);(484.1,0.012265);(485.1,0.018643);(486.1,0.010303);(487.1,0.010058);(489.1,0.005887);(491.1,0.008831);(493.1,0.011529);(494.1,0.007605);(496.1,0.007359);(497.1,0.003189);(498.1,0.015945);(499.1,0.009567)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,4.204204);(86.0,0.900901);(87.0,0.900901);(88.0,2.302302);(89.0,18.218218);(90.0,8.308308);(91.0,27.627628);(92.0,5.805806);(93.0,5.305305);(94.0,1.401401);(95.0,5.105105);(96.0,1.701702);(97.0,1.001001);(98.0,0.3003);(99.0,1.301301);(100.0,0.3003);(101.0,0.600601);(102.0,7.007007);(103.0,3.103103);(104.0,10.710711);(105.0,5.305305);(106.0,1.701702);(107.0,3.503504);(108.0,1.101101);(109.0,2.602603);(110.0,0.500501);(111.0,0.4004);(114.0,0.3003);(115.0,0.500501);(116.0,3.803804);(117.0,1.701702);(118.0,1.501502);(119.0,3.603604);(120.0,8.408408);(121.0,8.608609);(122.0,1.901902);(123.0,2.402402);(124.0,0.4004);(125.0,0.2002);(130.0,0.4004);(131.0,0.900901);(132.0,0.900901);(133.0,2.202202);(134.0,1.801802);(135.0,31.731732);(136.0,5.405405);(137.0,2.602603);(138.0,0.3003);(139.0,0.2002);(145.0,0.500501);(146.0,3.403403);(147.0,3.203203);(148.0,3.103103);(149.0,14.514515);(150.0,26.726727);(151.0,9.409409);(152.0,2.002002);(153.0,0.500501);(158.0,0.2002);(159.0,0.2002);(160.0,4.004004);(161.0,1.801802);(162.0,3.203203);(163.0,2.302302);(164.0,1.101101);(165.0,4.904905);(166.0,3.203203);(167.0,0.700701);(168.0,0.1001);(172.0,0.1001);(174.0,0.800801);(175.0,0.4004);(176.0,71.971972);(177.0,64.964965);(178.0,17.517518);(179.0,4.204204);(180.0,0.700701);(181.0,2.702703);(182.0,0.500501);(183.0,0.1001);(188.0,0.1001);(189.0,0.2002);(190.0,1.801802);(191.0,4.304304);(192.0,13.513514);(193.0,4.904905);(194.0,1.601602);(195.0,0.4004);(196.0,0.2002);(197.0,0.1001);(198.0,0.1001);(199.0,0.1001);(200.0,0.1001);(201.0,0.1001);(206.0,0.1001);(207.0,0.2002);(208.0,61.961962);(209.0,14.214214);(210.0,3.703704);(211.0,0.500501);(214.0,0.1001);(215.0,0.1001);(216.0,0.1001);(217.0,0.1001);(218.0,0.1001);(219.0,0.1001);(222.0,0.2002);(223.0,100.0);(224.0,18.218218);(225.0,5.405405);(226.0,0.600601)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,4.804805);(86.0,0.500501);(87.0,0.600601);(88.0,2.202202);(89.0,25.725726);(90.0,12.012012);(91.0,50.25025);(92.0,8.608609);(93.0,7.707708);(94.0,1.701702);(95.0,7.307307);(96.0,1.501502);(97.0,0.800801);(98.0,0.500501);(99.0,1.601602);(101.0,0.2002);(102.0,8.708709);(103.0,3.503504);(104.0,11.311311);(105.0,6.106106);(106.0,1.601602);(107.0,3.903904);(108.0,0.500501);(109.0,2.602603);(111.0,1.301301);(114.0,0.2002);(116.0,4.504505);(117.0,2.002002);(118.0,1.101101);(119.0,3.903904);(120.0,9.90991);(121.0,9.90991);(122.0,1.501502);(123.0,2.502503);(124.0,0.4004);(130.0,0.2002);(131.0,0.1001);(132.0,0.3003);(133.0,1.801802);(134.0,1.301301);(135.0,38.538539);(136.0,5.205205);(137.0,2.102102);(145.0,0.500501);(146.0,2.802803);(147.0,3.103103);(148.0,2.802803);(149.0,16.016016);(150.0,31.031031);(151.0,10.810811);(152.0,1.701702);(153.0,0.1001);(156.0,0.1001);(157.0,0.1001);(158.0,0.1001);(159.0,0.1001);(160.0,4.104104);(161.0,1.201201);(162.0,2.202202);(163.0,1.901902);(164.0,0.700701);(165.0,4.904905);(166.0,2.402402);(167.0,0.1001);(176.0,82.482482);(177.0,74.074074);(178.0,13.813814);(179.0,2.602603);(181.0,2.202202);(182.0,0.2002);(188.0,0.2002);(190.0,1.401401);(191.0,3.803804);(192.0,14.014014);(193.0,4.004004);(194.0,0.700701);(195.0,0.2002);(196.0,0.3003);(204.0,0.1001);(207.0,0.2002);(208.0,74.274274);(209.0,10.610611);(210.0,3.003003);(211.0,0.2002);(223.0,100.0);(224.0,14.914915);(225.0,4.004004);(226.0,0.2002);(229.0,0.1001);(243.0,0.1001);(311.0,0.1001);(317.0,0.1001);(320.0,0.1001);(323.0,0.1001);(328.0,0.1001);(339.0,0.1001);(342.0,0.1001);(354.0,0.1001);(359.0,0.1001);(368.0,0.1001);(376.0,0.1001);(413.0,0.1001);(424.0,0.2002);(453.0,0.1001);(457.0,0.1001)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,5.805806);(86.0,1.401401);(87.0,1.101101);(88.0,3.203203);(89.0,28.928929);(90.0,14.114114);(91.0,48.948949);(92.0,9.90991);(93.0,8.608609);(94.0,2.302302);(95.0,8.408408);(96.0,2.602603);(97.0,1.401401);(98.0,0.500501);(99.0,2.002002);(100.0,0.500501);(101.0,0.700701);(102.0,10.810811);(103.0,4.704705);(104.0,13.413413);(105.0,7.807808);(106.0,2.402402);(107.0,5.205205);(108.0,1.501502);(109.0,3.803804);(110.0,0.700701);(111.0,0.600601);(112.0,0.1001);(114.0,0.500501);(115.0,0.600601);(116.0,5.505506);(117.0,2.302302);(118.0,2.002002);(119.0,5.505506);(120.0,11.611612);(121.0,12.112112);(122.0,2.402402);(123.0,3.303303);(124.0,0.600601);(125.0,0.3003);(128.0,0.1001);(130.0,0.500501);(131.0,1.201201);(132.0,1.101101);(133.0,2.902903);(134.0,2.202202);(135.0,40.44044);(136.0,6.206206);(137.0,3.103103);(138.0,0.4004);(139.0,0.2002);(144.0,0.1001);(145.0,0.600601);(146.0,4.004004);(147.0,3.703704);(148.0,3.603604);(149.0,18.418418);(150.0,33.033033);(151.0,11.911912);(152.0,2.202202);(153.0,0.500501);(156.0,0.1001);(158.0,0.3003);(159.0,0.2002);(160.0,5.105105);(161.0,1.901902);(162.0,3.503504);(163.0,2.602603);(164.0,1.101101);(165.0,6.006006);(166.0,3.103103);(167.0,0.700701);(168.0,0.2002);(172.0,0.1001);(174.0,0.900901);(175.0,0.4004);(176.0,80.680681);(177.0,73.373373);(178.0,16.116116);(179.0,3.703704);(180.0,0.500501);(181.0,2.902903);(182.0,0.4004);(183.0,0.1001);(188.0,0.1001);(189.0,0.1001);(190.0,1.801802);(191.0,5.005005);(192.0,15.515516);(193.0,5.105105);(194.0,1.301301);(195.0,0.3003);(196.0,0.3003);(197.0,0.1001);(198.0,0.1001);(199.0,0.1001);(200.0,0.1001);(206.0,0.1001);(207.0,0.2002);(208.0,69.86987);(209.0,11.911912);(210.0,3.503504);(211.0,0.3003);(214.0,0.1001);(215.0,0.1001);(216.0,0.1001);(217.0,0.1001);(218.0,0.1001);(219.0,0.1001);(222.0,0.2002);(223.0,100.0);(224.0,17.717718);(225.0,5.105105);(226.0,0.500501)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,6.206206);(86.0,1.301301);(87.0,1.101101);(88.0,3.703704);(89.0,29.82983);(90.0,14.314314);(91.0,47.847848);(92.0,10.11011);(93.0,8.908909);(94.0,2.102102);(95.0,7.907908);(96.0,2.302302);(97.0,1.301301);(98.0,0.600601);(99.0,1.901902);(100.0,0.600601);(101.0,0.800801);(102.0,12.612613);(103.0,4.804805);(104.0,11.211211);(105.0,7.307307);(106.0,2.202202);(107.0,5.605606);(108.0,1.501502);(109.0,3.603604);(110.0,0.700701);(111.0,0.700701);(112.0,0.3003);(113.0,0.2002);(114.0,0.600601);(115.0,0.700701);(116.0,6.906907);(117.0,2.302302);(118.0,1.801802);(119.0,5.405405);(120.0,11.311311);(121.0,12.012012);(122.0,2.202202);(123.0,3.003003);(124.0,0.500501);(125.0,0.3003);(126.0,0.3003);(127.0,0.2002);(128.0,0.2002);(129.0,0.2002);(130.0,0.600601);(131.0,1.001001);(132.0,1.101101);(133.0,2.902903);(134.0,1.701702);(135.0,38.838839);(136.0,5.505506);(137.0,2.702703);(138.0,0.500501);(139.0,0.2002);(141.0,0.1001);(142.0,0.1001);(143.0,0.2002);(144.0,0.2002);(145.0,0.600601);(146.0,4.404404);(147.0,3.303303);(148.0,3.103103);(149.0,17.317317);(150.0,30.23023);(151.0,10.610611);(152.0,1.801802);(153.0,0.600601);(154.0,0.1001);(155.0,0.1001);(156.0,0.2002);(157.0,0.3003);(158.0,0.500501);(159.0,0.4004);(160.0,5.705706);(161.0,2.002002);(162.0,3.203203);(163.0,2.302302);(164.0,0.900901);(165.0,6.106106);(166.0,2.702703);(167.0,0.700701);(168.0,0.3003);(170.0,0.1001);(171.0,0.2002);(172.0,0.2002);(173.0,0.2002);(174.0,1.001001);(175.0,0.500501);(176.0,100.0);(177.0,70.970971);(178.0,16.016016);(179.0,3.203203);(180.0,0.500501);(181.0,2.602603);(182.0,0.600601);(183.0,0.2002);(184.0,0.1001);(185.0,0.1001);(186.0,0.1001);(187.0,0.1001);(188.0,0.1001);(189.0,0.1001);(190.0,1.101101);(191.0,5.805806);(192.0,15.415415);(193.0,4.904905);(194.0,1.101101);(195.0,0.500501);(196.0,0.4004);(197.0,0.2002);(198.0,0.1001);(199.0,0.3003);(200.0,0.2002);(201.0,0.2002);(202.0,0.1001);(203.0,0.1001);(205.0,0.2002);(206.0,0.2002);(207.0,0.3003);(208.0,65.265265);(209.0,10.910911);(210.0,2.902903);(211.0,0.4004);(212.0,0.2002);(213.0,0.2002);(214.0,0.2002);(215.0,0.2002);(216.0,0.3003);(217.0,0.3003);(218.0,0.3003);(219.0,0.1001);(220.0,0.1001);(222.0,0.2002);(223.0,94.494494);(224.0,16.416416);(225.0,4.504505);(226.0,0.600601);(227.0,0.2002);(228.0,0.2002);(229.0,0.2002);(230.0,0.1001);(231.0,0.1001);(232.0,0.1001);(233.0,0.2002);(234.0,0.1001);(235.0,0.2002);(237.0,0.2002);(238.0,0.1001);(239.0,0.2002);(240.0,0.1001);(241.0,0.2002);(242.0,0.1001);(243.0,0.2002);(244.0,0.1001);(245.0,0.2002);(246.0,0.1001);(247.0,0.1001);(248.0,0.2002);(249.0,0.2002);(250.0,0.1001);(251.0,0.1001);(252.0,0.1001);(253.0,0.1001);(254.0,0.1001);(255.0,0.2002);(256.0,0.1001);(257.0,0.1001);(259.0,0.2002);(260.0,0.1001);(261.0,0.1001);(262.0,0.1001);(263.0,0.2002);(264.0,0.2002);(265.0,0.1001);(266.0,0.2002);(267.0,0.2002);(268.0,0.2002);(269.0,0.1001);(270.0,0.1001);(271.0,0.2002);(272.0,0.2002);(273.0,0.1001);(274.0,0.1001);(275.0,0.2002);(276.0,0.2002);(278.0,0.2002);(279.0,0.1001);(280.0,0.1001);(281.0,0.1001);(282.0,0.1001);(283.0,0.2002);(284.0,0.2002);(285.0,0.1001);(286.0,0.2002);(287.0,0.2002);(288.0,0.1001);(289.0,0.1001);(290.0,0.3003);(291.0,0.1001);(292.0,0.2002);(294.0,0.1001);(295.0,0.1001);(296.0,0.2002);(297.0,0.2002);(298.0,0.1001);(299.0,0.1001);(301.0,0.2002);(302.0,0.2002);(303.0,0.2002);(304.0,0.2002);(305.0,0.1001);(306.0,0.1001);(307.0,0.1001);(308.0,0.3003);(309.0,0.1001);(310.0,0.1001);(311.0,0.3003);(312.0,0.1001);(313.0,0.2002);(314.0,0.1001);(315.0,0.1001);(317.0,0.2002);(318.0,0.1001);(319.0,0.1001);(320.0,0.1001);(321.0,0.2002);(322.0,0.2002);(325.0,0.1001);(326.0,0.2002);(327.0,0.1001);(328.0,0.1001);(329.0,0.2002);(330.0,0.1001);(331.0,0.2002);(333.0,0.1001);(334.0,0.2002);(335.0,0.2002);(336.0,0.2002);(337.0,0.2002);(338.0,0.1001);(339.0,0.1001);(340.0,0.3003);(342.0,0.1001);(343.0,0.2002);(344.0,0.2002);(345.0,0.1001);(346.0,0.1001);(347.0,0.3003);(349.0,0.2002);(350.0,0.2002);(351.0,0.1001);(352.0,0.1001);(353.0,0.1001);(354.0,0.2002);(355.0,0.2002);(356.0,0.2002);(357.0,0.2002);(358.0,0.1001);(359.0,0.1001);(360.0,0.1001);(361.0,0.2002);(362.0,0.1001);(364.0,0.1001);(365.0,0.1001);(366.0,0.2002);(367.0,0.2002);(369.0,0.3003);(370.0,0.1001);(371.0,0.1001);(372.0,0.1001);(373.0,0.1001);(374.0,0.1001);(375.0,0.2002);(376.0,0.1001);(377.0,0.1001);(378.0,0.1001);(379.0,0.1001);(380.0,0.1001);(381.0,0.1001);(382.0,0.2002);(383.0,0.1001);(384.0,0.1001);(385.0,0.1001);(386.0,0.1001);(387.0,0.2002);(388.0,0.1001);(389.0,0.1001);(390.0,0.1001);(391.0,0.2002);(392.0,0.1001);(393.0,0.2002);(394.0,0.1001);(396.0,0.1001);(397.0,0.1001);(398.0,0.1001);(399.0,0.1001);(400.0,0.2002);(401.0,0.2002);(402.0,0.1001);(404.0,0.1001);(406.0,0.1001);(407.0,0.1001);(408.0,0.2002);(409.0,0.1001);(410.0,0.2002);(411.0,0.1001);(412.0,0.1001);(413.0,0.1001);(414.0,0.1001);(415.0,0.2002);(416.0,0.1001);(417.0,0.1001);(418.0,0.1001);(419.0,0.1001);(420.0,0.2002);(421.0,0.1001);(422.0,0.1001);(423.0,0.1001);(424.0,0.1001);(425.0,0.2002);(426.0,0.1001);(427.0,0.2002);(428.0,0.1001);(429.0,0.2002);(430.0,0.1001);(431.0,0.1001);(432.0,0.1001);(433.0,0.2002);(434.0,0.2002);(435.0,0.2002);(436.0,0.1001);(437.0,0.1001);(438.0,0.1001);(439.0,0.2002);(441.0,0.1001);(442.0,0.2002);(443.0,0.1001);(444.0,0.2002);(445.0,0.1001);(446.0,0.1001);(447.0,0.1001);(448.0,0.1001);(449.0,0.1001);(450.0,0.1001);(452.0,0.2002);(453.0,0.1001);(454.0,0.2002);(455.0,0.1001);(456.0,0.1001);(457.0,0.1001);(458.0,0.1001);(459.0,0.1001);(460.0,0.2002);(461.0,0.1001);(462.0,0.1001);(464.0,0.2002);(465.0,0.2002);(466.0,0.1001);(468.0,0.2002);(469.0,0.1001);(470.0,0.2002);(471.0,0.1001);(472.0,0.1001);(473.0,0.1001);(474.0,0.2002);(475.0,0.2002);(476.0,0.1001);(477.0,0.1001);(480.0,0.1001);(481.0,0.1001);(484.0,0.1001);(485.0,0.1001);(486.0,0.1001);(487.0,0.2002);(489.0,0.1001);(490.0,0.1001);(492.0,0.1001);(494.0,0.1001);(497.0,0.1001);(498.0,0.2002);(499.0,0.1001)
GC-MS	EI-B	positive	Not Available	View Spectrum	(18.0,18.5);(28.0,7.6);(38.0,2.2);(39.0,2.83);(40.0,5.4);(41.0,3.3);(43.0,6.5);(50.0,0.22);(51.0,4.4);(53.0,4.4);(55.0,4.4);(57.0,0.65);(65.0,44.6);(66.0,6.5);(69.0,4.4);(71.0,0.65);(73.0,4.4);(77.0,3.3);(81.0,2.2);(83.0,0.33);(85.0,2.2);(92.0,2.2);(93.0,42.4);(94.0,0.65);(97.0,3.3);(107.0,3.3);(111.0,2.2);(113.0,0.11);(120.0,2.2);(121.0,99.99);(122.0,90.2);(123.0,0.87);(60.0,2.2);(63.0,6.5);(64.0,4.4)
GC-MS	EI-B	positive	Not Available	View Spectrum	(17.0,6.06);(18.0,2.61);(29.0,7.31);(37.0,3.27);(38.0,9.09);(39.0,32.79);(40.0,3.53);(42.0,2.97);(43.0,3.4);(44.0,1.42);(50.0,7.63);(51.0,5.82);(53.0,6.76);(55.0,1.97);(61.0,2.93);(62.0,7.45);(63.0,11.96);(64.0,3.98);(65.0,34.95);(66.0,7.78);(69.0,2.33);(74.0,1.59);(93.0,33.46);(94.0,4.77);(121.0,99.99);(122.0,81.27);(123.0,6.53)
GC-MS	EI-B	positive	Not Available	View Spectrum	(18.0,1.26);(27.0,1.78);(28.0,5.46);(29.0,5.29);(32.0,1.1);(37.0,1.94);(38.0,5.93);(39.0,31.11);(40.0,3.52);(47.0,1.09);(50.0,4.4);(51.0,4.2);(53.0,4.85);(55.0,2.05);(61.0,1.56);(62.0,4.14);(63.0,10.79);(64.0,4.56);(65.0,39.99);(66.0,7.47);(74.0,2.01);(75.0,1.59);(92.0,2.68);(93.0,32.98);(94.0,6.08);(121.0,99.99);(122.0,90.64);(123.0,10.85)
GC-MS	EI-B	positive	Not Available	View Spectrum	(86.1,0.359622);(86.8,0.15528);(87.85,2.350301);(88.8,11.199558);(90.05,2.90249);(91.05,13.695572);(92.05,1.73752);(93.05,1.344781);(94.05,0.418742);(95.05,1.746596);(96.1,0.70747);(97.05,0.446216);(98.0,0.166564);(99.0,0.442536);(100.0,0.172942);(101.1,0.170244);(102.05,3.870722);(103.1,1.276095);(104.1,6.025267);(105.0,2.320128);(106.1,0.630933);(107.1,1.075678);(108.05,0.447443);(109.05,0.953269);(110.0,0.215381);(111.0,0.191341);(112.0,0.039495);(113.0,0.068196);(114.0,0.212437);(115.15,0.26248);(116.1,2.475163);(117.1,0.954741);(118.1,0.531583);(119.05,1.02956);(120.05,3.814792);(121.05,4.07163);(122.1,0.85073);(123.05,0.864222);(124.1,0.202625);(125.1,0.113333);(126.1,0.033853);(127.1,0.051269);(128.1,0.028456);(129.1,0.048816);(130.05,0.262235);(131.1,0.589231);(132.05,0.311542);(133.05,0.967006);(134.1,0.813443);(135.1,13.72182);(136.1,2.329695);(137.1,1.07764);(138.1,0.222249);(139.1,0.187906);(140.1,0.033853);(141.1,0.038759);(142.1,0.010794);(143.1,0.026003);(144.1,0.044646);(145.05,0.268613);(146.1,1.950938);(147.1,1.461793);(148.1,1.608978);(149.1,7.416411);(150.1,12.240402);(151.15,4.115295);(152.15,0.832822);(153.1,0.203606);(154.1,0.099595);(155.1,0.047345);(156.1,0.105728);(157.1,0.041702);(158.1,0.227156);(159.15,0.208022);(160.1,3.137495);(161.1,0.934625);(162.1,1.615356);(163.1,1.389918);(164.1,0.565436);(165.1,3.477248);(166.1,1.512572);(167.05,0.460444);(168.1,0.068932);(169.1,0.016681);(170.1,0.006378);(172.1,0.146694);(173.0,0.071139);(174.05,0.615479);(175.15,0.425365);(176.05,67.836134);(177.05,45.443886);(178.1,9.61045);(179.05,1.997056);(180.1,0.286275);(181.1,1.68993);(182.1,0.180792);(183.1,0.072366);(184.1,0.003925);(185.1,0.033117);(186.1,0.014228);(188.1,0.066233);(189.1,0.02404);(190.1,1.148534);(191.05,9.701214);(192.05,12.182755);(193.05,3.898933);(194.05,0.939777);(195.05,0.244327);(196.0,0.132957);(197.0,0.038759);(198.0,0.031645);(199.0,0.026003);(200.0,0.047345);(201.0,0.021832);(202.0,0.003925);(204.0,0.015454);(205.0,0.015945);(206.0,0.074819);(207.15,0.573286);(208.1,59.196369);(209.1,9.57856);(210.05,2.641482);(211.1,0.279161);(212.1,0.027965);(213.1,0.065743);(214.1,0.023059);(215.1,0.013983);(216.1,0.005397);(217.1,0.033117);(218.1,0.010058);(219.1,0.127315);(220.1,0.02772);(221.1,0.035079);(222.15,0.681958);(223.1,100.0);(224.1,18.221759);(225.05,5.683307);(226.1,0.610082);(227.1,0.062308);(228.1,0.001227);(229.1,0.002453);(230.1,0.015945);(233.1,0.015454);(234.1,0.039495);(235.1,0.025021);(236.1,0.012265);(237.1,0.017908);(238.1,0.02404);(239.1,0.000491);(240.1,0.012756);(241.1,0.026984);(242.1,0.031645);(243.1,0.003434);(244.1,0.021832);(245.1,0.024531);(247.1,0.003434);(248.1,0.036306);(249.1,0.029682);(250.1,0.021342);(251.1,0.019134);(252.1,0.015209);(253.1,0.094689);(254.1,0.053968);(255.1,0.012756);(256.1,0.029682);(257.1,0.001227);(258.1,0.023304);(259.1,0.007114);(260.1,0.023059);(262.1,0.015454);(263.1,0.03557);(264.1,0.059855);(265.1,0.008095);(266.1,0.021342);(267.1,0.008831);(268.1,0.014228);(269.1,0.006378);(270.1,0.009567);(272.1,0.005151);(273.1,0.015945);(275.1,0.001227);(276.1,0.000736);(278.1,0.026493);(279.1,0.000491);(281.1,0.052741);(282.1,0.015945);(283.1,0.014228);(284.1,0.008831);(285.1,0.010794);(287.1,0.001227);(289.1,0.020115);(290.1,0.011284);(291.1,0.024531);(292.1,0.026984);(293.1,0.007114);(294.1,0.023304);(295.1,0.02772);(297.1,0.01202);(298.1,0.007114);(299.1,0.001472);(300.1,0.004661);(301.1,0.025021);(302.1,0.006378);(303.1,0.007605);(304.1,0.03189);(305.1,0.027229);(306.1,0.00834);(307.1,0.008831);(308.1,0.010303);(309.1,0.018153);(310.1,0.01202);(311.1,0.023795);(312.1,0.005151);(314.1,0.02404);(315.1,0.013983);(316.1,0.001962);(317.1,0.011284);(318.1,0.000491);(320.1,0.014228);(321.1,0.01619);(323.1,0.002453);(324.1,0.027965);(326.1,0.029928);(327.1,0.041457);(328.1,0.025757);(329.1,0.004416);(330.1,0.002698);(331.1,0.013492);(332.1,0.023304);(333.1,0.012265);(334.1,0.010794);(335.1,0.001227);(336.1,0.00834);(337.1,0.013492);(338.1,0.021832);(339.1,0.01202);(340.1,0.013492);(341.1,0.013492);(342.1,0.04759);(343.1,0.020606);(344.1,0.011529);(345.1,0.021832);(346.1,0.023795);(347.1,0.002453);(348.1,0.003434);(350.1,0.007114);(351.1,0.013492);(352.1,0.014719);(353.1,0.015945);(354.1,0.010058);(355.1,0.021832);(356.1,0.025267);(357.1,0.007359);(358.1,0.011284);(359.1,0.001472);(360.1,0.021832);(361.1,0.011284);(362.1,0.032381);(363.1,0.017908);(365.1,0.010058);(366.1,0.023795);(368.1,0.001472);(369.1,0.002453);(370.1,0.017908);(371.1,0.026493);(372.1,0.015209);(373.1,0.01987);(375.1,0.017417);(376.1,0.030418);(377.1,0.003434);(379.1,0.000491);(380.1,0.000491);(382.1,0.031154);(383.1,0.015945);(384.1,0.001962);(385.1,0.015945);(386.1,0.012265);(387.1,0.02772);(389.1,0.018643);(390.1,0.001962);(391.1,0.018153);(393.1,0.001962);(394.1,0.012756);(395.1,0.004416);(397.1,0.018153);(398.1,0.033853);(399.1,0.024531);(400.1,0.037042);(402.1,0.006378);(403.1,0.040967);(404.1,0.007605);(405.1,0.013983);(406.1,0.01619);(407.1,0.011529);(408.1,0.013492);(409.1,0.005397);(411.1,0.019134);(412.1,0.000736);(414.1,0.003189);(415.1,0.019134);(416.1,0.02772);(417.1,0.001227);(418.1,0.03189);(421.1,0.009322);(422.1,0.017908);(423.1,0.010058);(424.1,0.005397);(428.1,0.021097);(429.1,0.020115);(431.1,0.006623);(432.1,0.013247);(434.1,0.001962);(436.1,0.006623);(437.1,0.002453);(438.1,0.01202);(439.1,0.006378);(440.1,0.009567);(441.1,0.027965);(442.1,0.021832);(443.1,0.012756);(444.1,0.007359);(445.1,0.018643);(446.1,0.001472);(447.1,0.021097);(450.1,0.024531);(451.1,0.007359);(452.1,0.01987);(453.1,0.010058);(454.1,0.001962);(455.1,0.008831);(456.1,0.02404);(459.1,0.014719);(460.1,0.023059);(462.1,0.003925);(463.1,0.005397);(464.1,0.013492);(465.1,0.004661);(466.1,0.023304);(467.1,0.020115);(470.1,0.009567);(471.1,0.020606);(472.1,0.011529);(473.1,0.009322);(474.1,0.007605);(475.1,0.008831);(476.1,0.043665);(477.1,0.009322);(478.1,0.008831);(479.1,0.018643);(480.1,0.001472);(481.1,0.023059);(482.1,0.001472);(483.1,0.01619);(484.1,0.012265);(485.1,0.018643);(486.1,0.010303);(487.1,0.010058);(489.1,0.005887);(491.1,0.008831);(493.1,0.011529);(494.1,0.007605);(496.1,0.007359);(497.1,0.003189);(498.1,0.015945);(499.1,0.009567)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,4.204204);(86.0,0.900901);(87.0,0.900901);(88.0,2.302302);(89.0,18.218218);(90.0,8.308308);(91.0,27.627628);(92.0,5.805806);(93.0,5.305305);(94.0,1.401401);(95.0,5.105105);(96.0,1.701702);(97.0,1.001001);(98.0,0.3003);(99.0,1.301301);(100.0,0.3003);(101.0,0.600601);(102.0,7.007007);(103.0,3.103103);(104.0,10.710711);(105.0,5.305305);(106.0,1.701702);(107.0,3.503504);(108.0,1.101101);(109.0,2.602603);(110.0,0.500501);(111.0,0.4004);(114.0,0.3003);(115.0,0.500501);(116.0,3.803804);(117.0,1.701702);(118.0,1.501502);(119.0,3.603604);(120.0,8.408408);(121.0,8.608609);(122.0,1.901902);(123.0,2.402402);(124.0,0.4004);(125.0,0.2002);(130.0,0.4004);(131.0,0.900901);(132.0,0.900901);(133.0,2.202202);(134.0,1.801802);(135.0,31.731732);(136.0,5.405405);(137.0,2.602603);(138.0,0.3003);(139.0,0.2002);(145.0,0.500501);(146.0,3.403403);(147.0,3.203203);(148.0,3.103103);(149.0,14.514515);(150.0,26.726727);(151.0,9.409409);(152.0,2.002002);(153.0,0.500501);(158.0,0.2002);(159.0,0.2002);(160.0,4.004004);(161.0,1.801802);(162.0,3.203203);(163.0,2.302302);(164.0,1.101101);(165.0,4.904905);(166.0,3.203203);(167.0,0.700701);(168.0,0.1001);(172.0,0.1001);(174.0,0.800801);(175.0,0.4004);(176.0,71.971972);(177.0,64.964965);(178.0,17.517518);(179.0,4.204204);(180.0,0.700701);(181.0,2.702703);(182.0,0.500501);(183.0,0.1001);(188.0,0.1001);(189.0,0.2002);(190.0,1.801802);(191.0,4.304304);(192.0,13.513514);(193.0,4.904905);(194.0,1.601602);(195.0,0.4004);(196.0,0.2002);(197.0,0.1001);(198.0,0.1001);(199.0,0.1001);(200.0,0.1001);(201.0,0.1001);(206.0,0.1001);(207.0,0.2002);(208.0,61.961962);(209.0,14.214214);(210.0,3.703704);(211.0,0.500501);(214.0,0.1001);(215.0,0.1001);(216.0,0.1001);(217.0,0.1001);(218.0,0.1001);(219.0,0.1001);(222.0,0.2002);(223.0,100.0);(224.0,18.218218);(225.0,5.405405);(226.0,0.600601)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,4.804805);(86.0,0.500501);(87.0,0.600601);(88.0,2.202202);(89.0,25.725726);(90.0,12.012012);(91.0,50.25025);(92.0,8.608609);(93.0,7.707708);(94.0,1.701702);(95.0,7.307307);(96.0,1.501502);(97.0,0.800801);(98.0,0.500501);(99.0,1.601602);(101.0,0.2002);(102.0,8.708709);(103.0,3.503504);(104.0,11.311311);(105.0,6.106106);(106.0,1.601602);(107.0,3.903904);(108.0,0.500501);(109.0,2.602603);(111.0,1.301301);(114.0,0.2002);(116.0,4.504505);(117.0,2.002002);(118.0,1.101101);(119.0,3.903904);(120.0,9.90991);(121.0,9.90991);(122.0,1.501502);(123.0,2.502503);(124.0,0.4004);(130.0,0.2002);(131.0,0.1001);(132.0,0.3003);(133.0,1.801802);(134.0,1.301301);(135.0,38.538539);(136.0,5.205205);(137.0,2.102102);(145.0,0.500501);(146.0,2.802803);(147.0,3.103103);(148.0,2.802803);(149.0,16.016016);(150.0,31.031031);(151.0,10.810811);(152.0,1.701702);(153.0,0.1001);(156.0,0.1001);(157.0,0.1001);(158.0,0.1001);(159.0,0.1001);(160.0,4.104104);(161.0,1.201201);(162.0,2.202202);(163.0,1.901902);(164.0,0.700701);(165.0,4.904905);(166.0,2.402402);(167.0,0.1001);(176.0,82.482482);(177.0,74.074074);(178.0,13.813814);(179.0,2.602603);(181.0,2.202202);(182.0,0.2002);(188.0,0.2002);(190.0,1.401401);(191.0,3.803804);(192.0,14.014014);(193.0,4.004004);(194.0,0.700701);(195.0,0.2002);(196.0,0.3003);(204.0,0.1001);(207.0,0.2002);(208.0,74.274274);(209.0,10.610611);(210.0,3.003003);(211.0,0.2002);(223.0,100.0);(224.0,14.914915);(225.0,4.004004);(226.0,0.2002);(229.0,0.1001);(243.0,0.1001);(311.0,0.1001);(317.0,0.1001);(320.0,0.1001);(323.0,0.1001);(328.0,0.1001);(339.0,0.1001);(342.0,0.1001);(354.0,0.1001);(359.0,0.1001);(368.0,0.1001);(376.0,0.1001);(413.0,0.1001);(424.0,0.2002);(453.0,0.1001);(457.0,0.1001)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,5.805806);(86.0,1.401401);(87.0,1.101101);(88.0,3.203203);(89.0,28.928929);(90.0,14.114114);(91.0,48.948949);(92.0,9.90991);(93.0,8.608609);(94.0,2.302302);(95.0,8.408408);(96.0,2.602603);(97.0,1.401401);(98.0,0.500501);(99.0,2.002002);(100.0,0.500501);(101.0,0.700701);(102.0,10.810811);(103.0,4.704705);(104.0,13.413413);(105.0,7.807808);(106.0,2.402402);(107.0,5.205205);(108.0,1.501502);(109.0,3.803804);(110.0,0.700701);(111.0,0.600601);(112.0,0.1001);(114.0,0.500501);(115.0,0.600601);(116.0,5.505506);(117.0,2.302302);(118.0,2.002002);(119.0,5.505506);(120.0,11.611612);(121.0,12.112112);(122.0,2.402402);(123.0,3.303303);(124.0,0.600601);(125.0,0.3003);(128.0,0.1001);(130.0,0.500501);(131.0,1.201201);(132.0,1.101101);(133.0,2.902903);(134.0,2.202202);(135.0,40.44044);(136.0,6.206206);(137.0,3.103103);(138.0,0.4004);(139.0,0.2002);(144.0,0.1001);(145.0,0.600601);(146.0,4.004004);(147.0,3.703704);(148.0,3.603604);(149.0,18.418418);(150.0,33.033033);(151.0,11.911912);(152.0,2.202202);(153.0,0.500501);(156.0,0.1001);(158.0,0.3003);(159.0,0.2002);(160.0,5.105105);(161.0,1.901902);(162.0,3.503504);(163.0,2.602603);(164.0,1.101101);(165.0,6.006006);(166.0,3.103103);(167.0,0.700701);(168.0,0.2002);(172.0,0.1001);(174.0,0.900901);(175.0,0.4004);(176.0,80.680681);(177.0,73.373373);(178.0,16.116116);(179.0,3.703704);(180.0,0.500501);(181.0,2.902903);(182.0,0.4004);(183.0,0.1001);(188.0,0.1001);(189.0,0.1001);(190.0,1.801802);(191.0,5.005005);(192.0,15.515516);(193.0,5.105105);(194.0,1.301301);(195.0,0.3003);(196.0,0.3003);(197.0,0.1001);(198.0,0.1001);(199.0,0.1001);(200.0,0.1001);(206.0,0.1001);(207.0,0.2002);(208.0,69.86987);(209.0,11.911912);(210.0,3.503504);(211.0,0.3003);(214.0,0.1001);(215.0,0.1001);(216.0,0.1001);(217.0,0.1001);(218.0,0.1001);(219.0,0.1001);(222.0,0.2002);(223.0,100.0);(224.0,17.717718);(225.0,5.105105);(226.0,0.500501)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,6.206206);(86.0,1.301301);(87.0,1.101101);(88.0,3.703704);(89.0,29.82983);(90.0,14.314314);(91.0,47.847848);(92.0,10.11011);(93.0,8.908909);(94.0,2.102102);(95.0,7.907908);(96.0,2.302302);(97.0,1.301301);(98.0,0.600601);(99.0,1.901902);(100.0,0.600601);(101.0,0.800801);(102.0,12.612613);(103.0,4.804805);(104.0,11.211211);(105.0,7.307307);(106.0,2.202202);(107.0,5.605606);(108.0,1.501502);(109.0,3.603604);(110.0,0.700701);(111.0,0.700701);(112.0,0.3003);(113.0,0.2002);(114.0,0.600601);(115.0,0.700701);(116.0,6.906907);(117.0,2.302302);(118.0,1.801802);(119.0,5.405405);(120.0,11.311311);(121.0,12.012012);(122.0,2.202202);(123.0,3.003003);(124.0,0.500501);(125.0,0.3003);(126.0,0.3003);(127.0,0.2002);(128.0,0.2002);(129.0,0.2002);(130.0,0.600601);(131.0,1.001001);(132.0,1.101101);(133.0,2.902903);(134.0,1.701702);(135.0,38.838839);(136.0,5.505506);(137.0,2.702703);(138.0,0.500501);(139.0,0.2002);(141.0,0.1001);(142.0,0.1001);(143.0,0.2002);(144.0,0.2002);(145.0,0.600601);(146.0,4.404404);(147.0,3.303303);(148.0,3.103103);(149.0,17.317317);(150.0,30.23023);(151.0,10.610611);(152.0,1.801802);(153.0,0.600601);(154.0,0.1001);(155.0,0.1001);(156.0,0.2002);(157.0,0.3003);(158.0,0.500501);(159.0,0.4004);(160.0,5.705706);(161.0,2.002002);(162.0,3.203203);(163.0,2.302302);(164.0,0.900901);(165.0,6.106106);(166.0,2.702703);(167.0,0.700701);(168.0,0.3003);(170.0,0.1001);(171.0,0.2002);(172.0,0.2002);(173.0,0.2002);(174.0,1.001001);(175.0,0.500501);(176.0,100.0);(177.0,70.970971);(178.0,16.016016);(179.0,3.203203);(180.0,0.500501);(181.0,2.602603);(182.0,0.600601);(183.0,0.2002);(184.0,0.1001);(185.0,0.1001);(186.0,0.1001);(187.0,0.1001);(188.0,0.1001);(189.0,0.1001);(190.0,1.101101);(191.0,5.805806);(192.0,15.415415);(193.0,4.904905);(194.0,1.101101);(195.0,0.500501);(196.0,0.4004);(197.0,0.2002);(198.0,0.1001);(199.0,0.3003);(200.0,0.2002);(201.0,0.2002);(202.0,0.1001);(203.0,0.1001);(205.0,0.2002);(206.0,0.2002);(207.0,0.3003);(208.0,65.265265);(209.0,10.910911);(210.0,2.902903);(211.0,0.4004);(212.0,0.2002);(213.0,0.2002);(214.0,0.2002);(215.0,0.2002);(216.0,0.3003);(217.0,0.3003);(218.0,0.3003);(219.0,0.1001);(220.0,0.1001);(222.0,0.2002);(223.0,94.494494);(224.0,16.416416);(225.0,4.504505);(226.0,0.600601);(227.0,0.2002);(228.0,0.2002);(229.0,0.2002);(230.0,0.1001);(231.0,0.1001);(232.0,0.1001);(233.0,0.2002);(234.0,0.1001);(235.0,0.2002);(237.0,0.2002);(238.0,0.1001);(239.0,0.2002);(240.0,0.1001);(241.0,0.2002);(242.0,0.1001);(243.0,0.2002);(244.0,0.1001);(245.0,0.2002);(246.0,0.1001);(247.0,0.1001);(248.0,0.2002);(249.0,0.2002);(250.0,0.1001);(251.0,0.1001);(252.0,0.1001);(253.0,0.1001);(254.0,0.1001);(255.0,0.2002);(256.0,0.1001);(257.0,0.1001);(259.0,0.2002);(260.0,0.1001);(261.0,0.1001);(262.0,0.1001);(263.0,0.2002);(264.0,0.2002);(265.0,0.1001);(266.0,0.2002);(267.0,0.2002);(268.0,0.2002);(269.0,0.1001);(270.0,0.1001);(271.0,0.2002);(272.0,0.2002);(273.0,0.1001);(274.0,0.1001);(275.0,0.2002);(276.0,0.2002);(278.0,0.2002);(279.0,0.1001);(280.0,0.1001);(281.0,0.1001);(282.0,0.1001);(283.0,0.2002);(284.0,0.2002);(285.0,0.1001);(286.0,0.2002);(287.0,0.2002);(288.0,0.1001);(289.0,0.1001);(290.0,0.3003);(291.0,0.1001);(292.0,0.2002);(294.0,0.1001);(295.0,0.1001);(296.0,0.2002);(297.0,0.2002);(298.0,0.1001);(299.0,0.1001);(301.0,0.2002);(302.0,0.2002);(303.0,0.2002);(304.0,0.2002);(305.0,0.1001);(306.0,0.1001);(307.0,0.1001);(308.0,0.3003);(309.0,0.1001);(310.0,0.1001);(311.0,0.3003);(312.0,0.1001);(313.0,0.2002);(314.0,0.1001);(315.0,0.1001);(317.0,0.2002);(318.0,0.1001);(319.0,0.1001);(320.0,0.1001);(321.0,0.2002);(322.0,0.2002);(325.0,0.1001);(326.0,0.2002);(327.0,0.1001);(328.0,0.1001);(329.0,0.2002);(330.0,0.1001);(331.0,0.2002);(333.0,0.1001);(334.0,0.2002);(335.0,0.2002);(336.0,0.2002);(337.0,0.2002);(338.0,0.1001);(339.0,0.1001);(340.0,0.3003);(342.0,0.1001);(343.0,0.2002);(344.0,0.2002);(345.0,0.1001);(346.0,0.1001);(347.0,0.3003);(349.0,0.2002);(350.0,0.2002);(351.0,0.1001);(352.0,0.1001);(353.0,0.1001);(354.0,0.2002);(355.0,0.2002);(356.0,0.2002);(357.0,0.2002);(358.0,0.1001);(359.0,0.1001);(360.0,0.1001);(361.0,0.2002);(362.0,0.1001);(364.0,0.1001);(365.0,0.1001);(366.0,0.2002);(367.0,0.2002);(369.0,0.3003);(370.0,0.1001);(371.0,0.1001);(372.0,0.1001);(373.0,0.1001);(374.0,0.1001);(375.0,0.2002);(376.0,0.1001);(377.0,0.1001);(378.0,0.1001);(379.0,0.1001);(380.0,0.1001);(381.0,0.1001);(382.0,0.2002);(383.0,0.1001);(384.0,0.1001);(385.0,0.1001);(386.0,0.1001);(387.0,0.2002);(388.0,0.1001);(389.0,0.1001);(390.0,0.1001);(391.0,0.2002);(392.0,0.1001);(393.0,0.2002);(394.0,0.1001);(396.0,0.1001);(397.0,0.1001);(398.0,0.1001);(399.0,0.1001);(400.0,0.2002);(401.0,0.2002);(402.0,0.1001);(404.0,0.1001);(406.0,0.1001);(407.0,0.1001);(408.0,0.2002);(409.0,0.1001);(410.0,0.2002);(411.0,0.1001);(412.0,0.1001);(413.0,0.1001);(414.0,0.1001);(415.0,0.2002);(416.0,0.1001);(417.0,0.1001);(418.0,0.1001);(419.0,0.1001);(420.0,0.2002);(421.0,0.1001);(422.0,0.1001);(423.0,0.1001);(424.0,0.1001);(425.0,0.2002);(426.0,0.1001);(427.0,0.2002);(428.0,0.1001);(429.0,0.2002);(430.0,0.1001);(431.0,0.1001);(432.0,0.1001);(433.0,0.2002);(434.0,0.2002);(435.0,0.2002);(436.0,0.1001);(437.0,0.1001);(438.0,0.1001);(439.0,0.2002);(441.0,0.1001);(442.0,0.2002);(443.0,0.1001);(444.0,0.2002);(445.0,0.1001);(446.0,0.1001);(447.0,0.1001);(448.0,0.1001);(449.0,0.1001);(450.0,0.1001);(452.0,0.2002);(453.0,0.1001);(454.0,0.2002);(455.0,0.1001);(456.0,0.1001);(457.0,0.1001);(458.0,0.1001);(459.0,0.1001);(460.0,0.2002);(461.0,0.1001);(462.0,0.1001);(464.0,0.2002);(465.0,0.2002);(466.0,0.1001);(468.0,0.2002);(469.0,0.1001);(470.0,0.2002);(471.0,0.1001);(472.0,0.1001);(473.0,0.1001);(474.0,0.2002);(475.0,0.2002);(476.0,0.1001);(477.0,0.1001);(480.0,0.1001);(481.0,0.1001);(484.0,0.1001);(485.0,0.1001);(486.0,0.1001);(487.0,0.2002);(489.0,0.1001);(490.0,0.1001);(492.0,0.1001);(494.0,0.1001);(497.0,0.1001);(498.0,0.2002);(499.0,0.1001)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(23.99945142,0.8190453303);(25.00727602,1.806762411);(27.02292522,1.686172643);(51.99436552,1.65686065);(53.00219012,0.9355189962);(54.01001472,0.8456710417);(55.01783932,0.8270371348);(63.02292522,1.059871834);(63.99436552,1.053201494);(65.00219012,1.282332247);(65.03857442,1.367127432);(66.01001472,1.276654556);(67.01783932,0.8107211107);(68.02566392,1.278507434);(78.01001472,1.725220364);(79.01783932,1.596791748);(80.02566392,1.289823947);(81.03348852,1.850387932);(90.01001472,1.281644944);(91.01783932,1.670687059);(92.02566392,2.29944148);(93.03348852,3.486178687);(94.04131312,10.63791278);(104.0256639,6.185075241);(105.0334885,3.707624379);(106.0049288,0.9343355654);(107.0127534,1.528096241);(120.020578,1.484448628);(121.0284026,5.932649197);(122.0362272,34.89253771);(123.0396236,2.791659779)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.26864663);(57.01550142,1.02943971);(59.03115062,1.220866322);(65.00219012,1.00871813);(71.03115062,1.295215468);(73.01041552,0.7214616889);(73.04679982,14.49564764);(74.04796012,1.240338012);(75.02606472,1.095964669);(75.06244902,1.11546756);(81.03348852,0.823393512);(89.04171392,0.8391218034);(91.01783932,1.735682975);(92.02566392,1.051202935);(93.03348852,4.119357704);(104.0256639,0.7558002228);(105.0334885,1.175548103);(113.0417139,1.043654325);(120.020578,1.067664452);(121.0284026,4.758863422);(122.0362272,5.352319056);(123.0440518,2.540195511);(149.0417139,1.191357997);(151.0573631,2.387997425);(165.0730123,0.8935353145);(166.0808369,0.8241089782);(178.0444526,1.154731238);(179.0522772,7.168791008);(180.0544211,1.10241373);(193.0679264,1.288354013);(194.075751,3.284783432)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(51.99436552,1.539416581);(63.02292522,1.29163384);(63.99436552,0.9785468936);(65.00219012,1.191436059);(65.03857442,1.638702732);(66.01001472,1.216041862);(68.02566392,1.207434228);(78.01001472,1.251660034);(79.01783932,1.522392422);(80.02566392,1.042613921);(81.03348852,1.509764483);(90.01001472,1.190797475);(91.01783932,1.75299255);(92.02566392,2.136449038);(93.03348852,3.763870476);(94.04131312,9.88976848);(104.0256639,4.574527414);(105.0334885,3.007641792);(107.0127534,1.188279796);(121.0284026,1.940471712);(122.0362272,33.56041473);(123.0396236,2.685080138)
LC-MS/MS	LC-ESI-ITFT	negative	Not Available	View Spectrum	(93.0345,0.117998);(108.0218,0.255479);(121.0294,100.0)
LC-MS/MS	Not Available	negative	Not Available	View Spectrum	(58.749516,0.04045);(73.670242,0.080013);(91.017509,0.20559);(92.025383,0.395543);(93.033195,0.57129);(95.012146,0.074192);(108.020248,0.618091);(109.257942,0.049653);(110.52494,0.047707);(120.020355,0.452526);(121.028244,100.0);(122.031593,2.385424)
LC-MS/MS	LC-ESI-QFT	positive	Not Available	View Spectrum	(53.0393,2.07672899);(67.0549,0.983373229);(77.0389,1.022190593);(81.0704,1.099825322);(95.0495,64.69560717);(105.045,2.988937051);(123.0442,21.89946303);(123.0807,4.463996895);(123.1001,0.7698777253)
LC-MS/MS	LC-ESI-QTOF	positive	low	View Spectrum	(42.0353,33.73477718);(43.02,7.22936275);(77.0386,25.30108289);(95.0527,33.73477718)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(95.049,5.2);(123.0441,94.8)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(95.049,17.38);(123.0441,82.62)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(77.0383,0.8600860086);(95.049,38.51385139);(123.0441,60.62606261)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(77.0383,2.480248025);(95.049,59.30593059);(123.044,38.21382138)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(67.054,1.63);(77.0384,8.3);(95.049,75.61);(123.0441,14.46)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(65.0384,0.73);(67.054,3.7);(77.0383,18.79);(95.049,71.89);(123.0441,4.89)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(50.0149,1.31);(51.0227,1.9);(53.0384,0.6);(65.0384,1.69);(67.054,5.25);(77.0383,29.25);(94.0411,0.64);(95.049,57.95);(123.044,1.41)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(50.0149,2.73);(51.0227,6.96);(53.0384,0.73);(55.0176,0.84);(65.0384,2.69);(67.054,5.28);(77.0383,36.45);(94.0412,1.19);(95.049,42.66);(123.0441,0.47)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(50.0149,8.569143086);(51.0227,14.17858214);(53.0384,0.6499350065);(55.0177,1.069893011);(65.0384,3.689631037);(66.0462,0.5399460054);(67.054,3.879612039);(77.0132,0.4899510049);(77.0383,38.29617038);(94.0412,1.919808019);(95.049,26.71732827)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(50.0149,12.67253451);(51.0227,28.89577916);(53.0384,0.4300860172);(55.0176,1.200240048);(65.0019,0.4400880176);(65.0383,3.920784157);(66.0097,0.400080016);(66.0462,1.220244049);(67.054,2.310462092);(77.0132,0.9901980396);(77.0383,29.78595719);(94.0411,2.130426085);(95.049,15.60312062)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(50.0149,22.34);(51.0227,41.48);(55.0176,0.99);(65.0019,0.79);(65.0383,4.02);(66.0098,0.79);(66.0461,1.73);(67.0539,0.81);(77.0131,1.95);(77.0383,16.79);(94.0411,1.7);(95.0489,6.61)
LC-MS/MS	n/a	positive	low	View Spectrum	(95.049,100.0)
LC-MS/MS	n/a	positive	low	View Spectrum	(77.0,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(92.02588,3.5);(120.02368,1.8);(121.02819,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.0025,3.1);(65.03801,5.1);(67.03112,1.8);(91.01872,11.3);(92.02557,100.0);(93.03229,16.5);(95.01281,2.1);(120.02125,25.9);(121.03047,88.3)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(121.02824,100.0);(122.03159,2.39)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00422,9.73);(65.03838,1.29);(91.01558,5.58);(92.02797,86.07);(93.03241,12.94);(120.0199,27.81);(121.03067,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(93.03322,1.75);(121.02826,100.0);(122.03159,4.25)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00263,10.5);(49.00689,1.7);(53.0149,2.0);(65.03788,6.1);(67.01759,2.2);(91.02371,1.8);(92.0257,100.0);(93.04401,1.7)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(67.05124,1.8);(72.93573,1.9);(77.03822,40.8);(81.93746,2.7);(92.99522,1.8);(95.049,100.0);(123.04386,41.3)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(41.03792,1.7);(51.02185,5.6);(52.02973,2.6);(55.01779,4.9);(55.93319,1.8);(62.98092,1.8);(67.05356,8.2);(77.03825,100.0);(81.93716,2.2);(95.04852,26.4);(105.04445,1.7)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.03529,100.0);(43.02002,21.43);(77.03856,75.0);(95.05273,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.02227,4.5);(41.03837,13.1);(50.01544,3.6);(51.02233,100.0);(55.01563,1.1);(55.93322,5.4);(77.03836,68.0);(79.01724,2.8);(81.93761,1.1)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(121.0294,100.0)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(27.0234751,0.0040803069);(43.01838972,0.0521050836);(45.03403978,0.0120331068);(51.0234751,0.0212858825);(55.01838972,0.3631324937);(57.03403978,0.1455985149);(67.01838972,0.0823867442);(69.03403978,0.1815029239);(79.01838972,0.2102016827);(81.03403978,0.4211976075);(91.01838972,0.3045532055);(92.99765427,0.0766504965);(93.03403978,0.5965548455);(95.01330434,0.2375340502);(97.0289544,0.1358320532);(123.0446045,97.155351)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(27.0234751,0.1034844885);(43.01838972,0.5286701603);(45.03403978,0.1500413841);(51.0234751,0.2820529948);(55.01838972,0.2731624837);(57.03403978,0.1403249022);(67.01838972,0.6071617833);(69.03403978,1.034506681);(79.01838972,1.330174736);(81.03403978,4.040334448);(91.01838972,1.187057058);(92.99765427,0.3474912215);(93.03403978,3.564524132);(95.01330434,0.8941157158);(97.0289544,0.5766901717);(123.0446045,84.94020764)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,4.044966364);(43.01838972,1.341629625);(45.03403978,0.249562115);(51.0234751,6.784862878);(55.01838972,9.180657967);(57.03403978,1.954727066);(67.01838972,4.533180116);(69.03403978,2.032151258);(79.01838972,14.67203291);(81.03403978,15.56061907);(91.01838972,10.1332183);(92.99765427,1.649093228);(93.03403978,15.80549243);(95.01330434,3.144287072);(97.0289544,1.08144265);(123.0446045,7.832076947)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(25.00782503,0.0000201009);(29.00273965,0.0000397604);(41.00273965,0.0749286703);(43.01838972,0.0402163521);(49.00782503,0.0005997289);(53.00273965,0.0142209527);(55.01838972,0.0045576893);(65.00273965,0.0228512117);(67.01838972,0.0384627178);(77.00273965,0.0083491071);(79.01838972,0.2135798345);(89.00273965,0.0878735838);(91.01838972,0.1814911989);(92.99765427,0.0740215327);(95.01330434,0.3443077877);(121.0289544,98.89447977)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(25.00782503,0.005504728);(29.00273965,0.00136812);(41.00273965,0.1023640716);(43.01838972,0.0202748459);(49.00782503,0.0185707672);(53.00273965,0.2011033572);(55.01838972,0.0667137413);(65.00273965,0.0983033403);(67.01838972,0.5359951936);(77.00273965,0.0575477454);(79.01838972,0.81909868);(89.00273965,1.071787825);(91.01838972,0.7388250654);(92.99765427,0.9312455414);(95.01330434,1.019338894);(121.0289544,94.31195808)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(25.00782503,0.2379697042);(29.00273965,0.3191949548);(41.00273965,4.676880195);(43.01838972,0.6490801674);(49.00782503,3.577383121);(53.00273965,12.50288936);(55.01838972,0.3508417733);(65.00273965,4.906406374);(67.01838972,15.29833713);(77.00273965,7.511027709);(79.01838972,6.2123028);(89.00273965,6.256007578);(91.01838972,6.349415404);(92.99765427,1.631530489);(95.01330434,3.402080626);(121.0289544,26.11865262)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(27.0234751,0.0040803069);(43.01838972,0.0521050836);(45.03403978,0.0120331068);(51.0234751,0.0212858825);(55.01838972,0.3631324937);(57.03403978,0.1455985149);(67.01838972,0.0823867442);(69.03403978,0.1815029239);(79.01838972,0.2102016827);(81.03403978,0.4211976075);(91.01838972,0.3045532055);(92.99765427,0.0766504965);(93.03403978,0.5965548455);(95.01330434,0.2375340502);(97.0289544,0.1358320532);(123.0446045,97.155351)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(27.0234751,0.1034844885);(43.01838972,0.5286701603);(45.03403978,0.1500413841);(51.0234751,0.2820529948);(55.01838972,0.2731624837);(57.03403978,0.1403249022);(67.01838972,0.6071617833);(69.03403978,1.034506681);(79.01838972,1.330174736);(81.03403978,4.040334448);(91.01838972,1.187057058);(92.99765427,0.3474912215);(93.03403978,3.564524132);(95.01330434,0.8941157158);(97.0289544,0.5766901717);(123.0446045,84.94020764)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,4.044966364);(43.01838972,1.341629625);(45.03403978,0.249562115);(51.0234751,6.784862878);(55.01838972,9.180657967);(57.03403978,1.954727066);(67.01838972,4.533180116);(69.03403978,2.032151258);(79.01838972,14.67203291);(81.03403978,15.56061907);(91.01838972,10.1332183);(92.99765427,1.649093228);(93.03403978,15.80549243);(95.01330434,3.144287072);(97.0289544,1.08144265);(123.0446045,7.832076947)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(25.00782503,0.0000201009);(29.00273965,0.0000397604);(41.00273965,0.0749286703);(43.01838972,0.0402163521);(49.00782503,0.0005997289);(53.00273965,0.0142209527);(55.01838972,0.0045576893);(65.00273965,0.0228512117);(67.01838972,0.0384627178);(77.00273965,0.0083491071);(79.01838972,0.2135798345);(89.00273965,0.0878735838);(91.01838972,0.1814911989);(92.99765427,0.0740215327);(95.01330434,0.3443077877);(121.0289544,98.89447977)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(25.00782503,0.005504728);(29.00273965,0.00136812);(41.00273965,0.1023640716);(43.01838972,0.0202748459);(49.00782503,0.0185707672);(53.00273965,0.2011033572);(55.01838972,0.0667137413);(65.00273965,0.0983033403);(67.01838972,0.5359951936);(77.00273965,0.0575477454);(79.01838972,0.81909868);(89.00273965,1.071787825);(91.01838972,0.7388250654);(92.99765427,0.9312455414);(95.01330434,1.019338894);(121.0289544,94.31195808)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(25.00782503,0.2379697042);(29.00273965,0.3191949548);(41.00273965,4.676880195);(43.01838972,0.6490801674);(49.00782503,3.577383121);(53.00273965,12.50288936);(55.01838972,0.3508417733);(65.00273965,4.906406374);(67.01838972,15.29833713);(77.00273965,7.511027709);(79.01838972,6.2123028);(89.00273965,6.256007578);(91.01838972,6.349415404);(92.99765427,1.631530489);(95.01330434,3.402080626);(121.0289544,26.11865262)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(121.0295,100.0);(121.0295,100.0);(121.0295,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(93.03459,44.61);(93.03459,44.61);(93.03459,44.61);(93.03459,44.61);(93.03459,44.61);(121.0295,100.0);(121.0295,100.0);(121.0295,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,62.5);(51.02402,18.05);(55.01894,9.79);(65.00329,34.95);(65.03967,10.98);(67.01894,25.65);(67.01894,25.65);(93.03459,100.0);(93.03459,100.0);(93.03459,100.0);(93.03459,100.0);(93.03459,100.0);(121.0295,24.8);(121.0295,24.8);(121.0295,24.8)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(95.04914,68.22);(95.04914,68.22);(95.04914,68.22);(95.04914,68.22);(95.04914,68.22);(105.03349,16.13);(105.03349,16.13);(105.03349,16.13);(105.03349,16.13);(105.03349,16.13);(105.03349,16.13);(105.03349,16.13);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(51.02293,12.05);(63.02293,10.67);(65.03858,22.03);(77.03858,38.42);(79.01784,14.48);(79.01784,14.48);(79.01784,14.48);(93.03349,25.06);(93.03349,25.06);(93.03349,25.06);(93.03349,25.06);(95.04914,100.0);(95.04914,100.0);(95.04914,100.0);(95.04914,100.0);(95.04914,100.0);(105.03349,26.15);(105.03349,26.15);(105.03349,26.15);(105.03349,26.15);(105.03349,26.15);(105.03349,26.15);(105.03349,26.15);(123.04406,61.14);(123.04406,61.14);(123.04406,61.14);(123.04406,61.14)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,27.55);(51.02293,100.0);(53.03858,26.3);(55.01784,11.16);(63.02293,16.01);(65.00219,10.14);(65.03858,15.53);(77.00219,10.0);(77.00219,10.0);(77.03858,31.97);(79.01784,14.96);(79.01784,14.96);(79.01784,14.96);(93.03349,10.48);(93.03349,10.48);(93.03349,10.48);(93.03349,10.48)

Food Sources

	Name	Group
	Vanilla	Herbs and Spices	Publications	Show

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Cyanidin 3-O-glucoside	Blackberry	Fruit, Berries	Publications	Show
Cyanidin 3-O-glucoside	Blackcurrant	Fruit, Berries	Publications	Show
Cyanidin 3-O-glucoside	Elderberry	Fruit, Berries	Publications	Show
Cyanidin 3-O-glucoside	European plum	Fruit, Drupes	Publications	Show
Cyanidin 3-O-glucoside	Lettuce	Vegetables, Leaf vegetables	Publications	Show
Cyanidin 3-O-glucoside	Olive, black	Fruit, Drupes	Publications	Show
Cyanidin 3-O-glucoside	Peach	Fruit, Drupes	Publications	Show
Cyanidin 3-O-glucoside	Pomegranate juice	Beverages, Non-alcoholic	Publications	Show
Cyanidin 3-O-glucoside	Red raspberry	Fruit, Berries	Publications	Show
Cyanidin 3-O-glucoside	Strawberry	Fruit, Berries	Publications	Show
Cyanidin 3-O-glucoside	Sweet cherry	Fruit, Drupes	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
	Cyanidin 3-O-glucoside		p-Hydroxybenzaldehyde	human	feces, urine	Not Available	Not Available	Not Available	Not Available	C₇H₆O₂	122.036779433		Publications
	Coffee Chlorogenic acids		p-Hydroxybenzaldehyde	human	plasma	host-gut microbiota co-metabolite	5h-8h	50-200 nmol/L	Not Available	C₇H₆O₂	122.036779433	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value
	Coffee Chlorogenic acids		p-Hydroxybenzaldehyde	Microbiota	Effect, clusters	Publications

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Showing entry for p-Hydroxybenzaldehyde