PhytoHub: Showing entry for Sinapaldehyde

Sinapaldehyde

Identification

PhytoHub ID

PHUB000637

Name

Sinapaldehyde

Systematic Name

Not Available

Synonyms

(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acrylaldehyde
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenal
(E)-sinapaldehyde
(E)-sinapoyl aldehyde
Sinapoyl aldehyde
sinapyl aldehyde

CAS Number

4206-58-0

Average Mass

208.213

Monoisotopic Mass

208.073558866

Chemical Formula

C₁₁H₁₂O₄

IUPAC Name

(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal

InChI Key

CDICDSOGTRCHMG-ONEGZZNKSA-N

InChI Identifier

InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+

SMILES

COC1=CC(\C=C\C=O)=CC(OC)=C1O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 6.79e-01 g/l
LogS (ALOGPS): -2.49
LogP (ALOGPS): 2.22
Hydrogen Acceptors: 4
Hydrogen Donors: 1
Rotatable Bond Count: 4
Polar Surface Area: 55.760000000000005
Refractivity: 57.0418
Polarizability: 21.34132621241922
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -4.244769839011704
pKa (strongest acidic): 8.935577431356307
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

ChEBI: 27949
PubChem: 5280802
MetaboLights: MTBLC27949
Phenol-Explorer: 631
FooDB (Compounds): FDB001515
PeakForestCompound: 000497

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Phenolic acids
Sub-class: Miscellaneous phenolic acids

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Phenols
Super-class: Benzenoids
Sub-class: Methoxyphenols
Direct Parent Name: Methoxyphenols
Alternative Parent Names: ["Aldehydes", "Alkyl aryl ethers", "Anisoles", "Cinnamaldehydes", "Dimethoxybenzenes", "Enals", "Hydrocarbon derivatives", "Organic oxides", "Phenoxy compounds", "Styrenes"]
External Descriptor Annotations: ["Sinapate derivatives", "cinnamaldehydes", "dimethoxybenzene", "phenols"]
Substituent Names: ["Aldehyde", "Alkyl aryl ether", "Alpha,beta-unsaturated aldehyde", "Anisole", "Aromatic homomonocyclic compound", "Carbonyl group", "Cinnamaldehyde", "Dimethoxybenzene", "Enal", "Ether", "Hydrocarbon derivative", "M-dimethoxybenzene", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound", "Styrene"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.021);(71.0,0.015);(72.0,0.025);(76.0,0.083);(77.0,0.084);(78.0,0.031);(79.0,0.03);(80.0,0.01);(81.0,0.011);(82.0,0.007);(83.0,0.027);(84.0,0.015);(85.0,0.017);(86.0,0.01);(87.0,0.013);(88.0,0.031);(89.0,0.155);(90.0,0.074);(91.0,0.13);(92.0,0.033);(93.0,0.018);(94.0,0.011);(95.0,0.023);(96.0,0.016);(97.0,0.005);(98.0,0.004);(99.0,0.037);(100.0,0.009);(101.0,0.023);(102.0,0.055);(103.0,0.074);(104.0,0.041);(105.0,0.035);(106.0,0.018);(107.0,0.017);(108.0,0.008);(109.0,0.031);(110.0,0.015);(111.0,0.005);(113.0,0.003);(114.0,0.009);(115.0,0.036);(116.0,0.07);(117.0,0.11);(118.0,0.173);(119.0,0.065);(120.0,0.024);(121.0,0.026);(122.0,0.008);(123.0,0.01);(124.0,0.021);(125.0,0.003);(126.0,0.002);(127.0,0.005);(128.0,0.04);(129.0,0.018);(130.0,0.049);(131.0,0.04);(132.0,0.039);(133.0,0.032);(134.0,0.025);(135.0,0.035);(136.0,0.012);(137.0,0.016);(139.0,0.012);(140.0,0.006);(141.0,0.003);(142.0,0.011);(143.0,0.009);(144.0,0.056);(145.0,0.024);(146.0,0.659);(150.0,0.012);(151.0,0.014);(152.0,0.005);(153.0,0.003);(154.0,0.002);(156.0,0.006);(157.0,0.007);(158.0,0.014);(159.0,0.02);(160.0,0.024);(161.0,0.03);(162.0,0.033);(163.0,0.023);(164.0,0.007);(165.0,0.009);(166.0,0.006);(167.0,0.004);(170.0,0.002);(171.0,0.002);(172.0,0.018);(173.0,0.015);(174.0,1.0);(175.0,0.131);(176.0,0.05);(177.0,0.038);(178.0,0.014);(179.0,0.013);(180.0,0.005);(181.0,0.004);(185.0,0.003);(186.0,0.013);(187.0,0.024);(188.0,0.027);(189.0,0.02);(190.0,0.031);(191.0,0.027);(192.0,0.01);(193.0,0.009);(194.0,0.003);(195.0,0.004);(196.0,0.001);(199.0,0.002);(200.0,0.006);(201.0,0.006);(202.0,0.045);(203.0,0.028);(204.0,0.13);(205.0,0.073);(206.0,0.032);(207.0,0.008);(209.0,0.005);(212.0,0.002);(214.0,0.002);(215.0,0.003);(216.0,0.014);(217.0,0.069);(218.0,0.065);(219.0,0.031);(220.0,0.056);(221.0,0.018);(222.0,0.009);(223.0,0.004);(228.0,0.006);(230.0,0.012);(231.0,0.013);(232.0,0.1);(233.0,0.13);(234.0,0.037);(235.0,0.023);(236.0,0.029);(237.0,0.006);(244.0,0.005);(245.0,0.003);(246.0,0.031);(247.0,0.481);(248.0,0.421);(249.0,0.092);(250.0,0.033);(251.0,0.009);(252.0,0.003);(253.0,0.001);(254.0,0.001);(260.0,0.003);(261.0,0.002);(262.0,0.12);(263.0,0.029);(264.0,0.009);(265.0,0.002);(266.0,0.001);(268.0,0.001);(276.0,0.007);(277.0,0.094);(278.0,0.102);(279.0,0.03);(280.0,0.008);(294.0,0.048);(295.0,0.009);(296.0,0.002);(309.0,0.161);(310.0,0.035);(311.0,0.01)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.01);(71.0,0.009);(72.0,0.017);(76.0,0.058);(77.0,0.063);(78.0,0.023);(79.0,0.023);(80.0,0.009);(81.0,0.01);(82.0,0.007);(83.0,0.02);(84.0,0.006);(85.0,0.011);(86.0,0.005);(87.0,0.016);(88.0,0.015);(89.0,0.14);(90.0,0.038);(91.0,0.108);(92.0,0.031);(93.0,0.017);(94.0,0.008);(95.0,0.021);(96.0,0.018);(97.0,0.005);(98.0,0.002);(99.0,0.016);(100.0,0.004);(101.0,0.021);(102.0,0.038);(103.0,0.067);(104.0,0.035);(105.0,0.029);(106.0,0.017);(107.0,0.015);(108.0,0.005);(109.0,0.053);(110.0,0.015);(111.0,0.007);(113.0,0.003);(114.0,0.005);(115.0,0.032);(116.0,0.123);(117.0,0.089);(118.0,0.177);(119.0,0.062);(120.0,0.019);(121.0,0.015);(122.0,0.006);(123.0,0.021);(124.0,0.03);(126.0,0.004);(127.0,0.003);(128.0,0.045);(129.0,0.017);(130.0,0.049);(131.0,0.038);(132.0,0.045);(133.0,0.029);(134.0,0.024);(135.0,0.044);(136.0,0.012);(137.0,0.019);(138.0,0.004);(139.0,0.028);(140.0,0.005);(141.0,0.003);(142.0,0.01);(143.0,0.009);(144.0,0.07);(145.0,0.02);(146.0,0.678);(150.0,0.013);(151.0,0.016);(152.0,0.004);(153.0,0.003);(154.0,0.002);(156.0,0.007);(157.0,0.007);(158.0,0.013);(159.0,0.019);(160.0,0.022);(161.0,0.027);(162.0,0.04);(163.0,0.028);(164.0,0.008);(165.0,0.013);(166.0,0.009);(167.0,0.006);(170.0,0.002);(171.0,0.002);(172.0,0.022);(173.0,0.016);(174.0,1.0);(175.0,0.2);(176.0,0.049);(177.0,0.043);(178.0,0.017);(179.0,0.017);(180.0,0.006);(181.0,0.003);(182.0,0.002);(185.0,0.003);(186.0,0.013);(187.0,0.018);(188.0,0.028);(189.0,0.024);(190.0,0.04);(191.0,0.038);(192.0,0.015);(193.0,0.01);(194.0,0.004);(195.0,0.006);(196.0,0.003);(198.0,0.002);(199.0,0.003);(200.0,0.007);(201.0,0.007);(202.0,0.043);(203.0,0.035);(204.0,0.074);(205.0,0.091);(206.0,0.046);(207.0,0.012);(208.0,0.003);(209.0,0.007);(210.0,0.002);(212.0,0.003);(214.0,0.002);(215.0,0.003);(216.0,0.016);(217.0,0.083);(218.0,0.079);(219.0,0.038);(220.0,0.086);(221.0,0.027);(222.0,0.012);(223.0,0.006);(224.0,0.002);(228.0,0.007);(229.0,0.002);(230.0,0.014);(231.0,0.019);(232.0,0.133);(233.0,0.21);(234.0,0.06);(235.0,0.041);(236.0,0.043);(237.0,0.009);(238.0,0.003);(239.0,0.002);(244.0,0.006);(245.0,0.004);(246.0,0.046);(247.0,0.203);(248.0,0.516);(249.0,0.125);(250.0,0.058);(251.0,0.019);(252.0,0.005);(258.0,0.002);(260.0,0.003);(262.0,0.045);(263.0,0.012);(264.0,0.006);(265.0,0.002);(276.0,0.012);(277.0,0.027);(278.0,0.183);(279.0,0.055);(280.0,0.016);(281.0,0.003);(294.0,0.075);(295.0,0.016);(296.0,0.005);(308.0,0.004);(309.0,0.325);(310.0,0.085);(311.0,0.026);(312.0,0.004)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.294411656);(41.00219012,1.074115329);(43.01783932,1.045746811);(75.99436552,1.035870555);(77.00219012,1.389834999);(78.01001472,1.277963521);(80.02566392,0.9582539996);(81.03348852,1.245374221);(92.02566392,0.9468909723);(93.03348852,2.889427861);(152.0467905,1.498794585);(153.0546151,1.229104913);(154.0624397,1.926203439);(163.0389659,1.667120348);(164.0467905,2.962877353);(165.0546151,4.70568581);(166.0624397,4.059631624);(167.0702643,4.85554084);(176.0467905,2.754659074);(177.0546151,4.883528697);(178.0624397,7.016706929);(179.0702643,8.127333012);(180.0736702,0.9323198924);(180.0780889,5.173362993);(190.0624397,2.910382718);(191.0702643,3.931026692);(192.0417046,2.976948283);(193.0495292,4.708200803);(207.0651784,2.814727276);(208.073003,15.72038044);(209.0764103,1.987574347)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(121.06451,0.00600601);(125.05861,0.00500501);(131.04834,0.01001001);(145.02805,0.03603604);(149.05426,0.01201201);(149.06046,0.03803804);(153.0493,0.00800801);(153.05588,0.01401401);(176.04584,0.00700701);(177.03381,0.00600601);(177.0538,0.20520521);(178.0437,0.00700701);(178.05815,0.02202202);(181.0779,0.00500501);(182.08757,0.01201201);(191.06712,0.06806807);(191.08012,0.01601602);(192.07025,0.00600601);(208.07117,0.00700701);(209.0423,0.00700701);(209.05566,0.00600601);(209.08002,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(51.01879,0.01401401);(57.03632,0.03803804);(62.88212,0.01101101);(78.05092,0.02002002);(84.379,0.00900901);(89.03793,0.02502503);(90.04157,0.01101101);(91.0052,0.01401401);(91.03835,0.00900901);(91.05072,0.05705706);(91.05584,0.02902903);(92.05424,0.05605606);(93.06815,0.03803804);(94.02818,0.01701702);(98.03297,0.01101101);(102.04599,0.03803804);(103.05137,0.08308308);(103.06712,0.01301301);(106.03804,0.01301301);(106.04179,0.02402402);(107.04333,0.01101101);(107.0518,0.02102102);(117.03035,0.03503504);(117.06722,0.02202202);(118.03754,0.03203203);(118.04581,0.01801802);(119.04798,0.0970971);(119.0568,0.01201201);(120.05246,0.02802803);(120.06409,0.01101101);(121.02666,0.01901902);(121.06431,0.11311311);(122.23535,0.01801802);(123.04378,0.01101101);(124.05424,0.01701702);(127.10378,0.02102102);(130.04327,0.01001001);(131.05072,0.05605606);(132.05447,0.01001001);(133.02155,0.01501502);(134.03551,0.06706707);(135.06595,0.01401401);(138.02602,0.01501502);(138.03505,0.01401401);(139.05054,0.02102102);(140.04326,0.01601602);(145.02142,0.02302302);(145.02966,0.0970971);(145.03706,0.04604605);(146.04111,0.01501502);(147.04521,0.04604605);(148.0428,0.02402402);(148.05367,0.02002002);(148.37712,0.01001001);(149.05539,0.0980981);(149.07278,0.01501502);(150.02686,0.01101101);(150.06401,0.02302302);(151.03879,0.02102102);(151.06071,0.01401401);(153.03694,0.00900901);(153.05405,0.06806807);(154.17479,0.01401401);(155.05901,0.01201201);(158.03976,0.01501502);(159.04941,0.02902903);(159.10742,0.01101101);(162.02376,0.01001001);(162.03291,0.02002002);(163.03593,0.01001001);(163.07825,0.01701702);(164.04094,0.04004004);(164.09718,0.01001001);(165.15274,0.01701702);(166.05551,0.02902903);(166.0639,0.06506507);(167.06987,0.01701702);(173.06227,0.01401401);(174.0367,0.00900901);(176.02585,0.02102102);(176.04654,0.03003003);(177.03447,0.01001001);(177.05412,0.54054054);(178.05406,0.03403403);(178.06377,0.05305305);(179.02484,0.01201201);(179.06026,0.01001001);(180.07483,0.01901902);(181.04956,0.02302302);(181.07794,0.01801802);(182.09657,0.01201201);(191.06358,0.05705706);(191.07382,0.21921922);(191.94801,0.00900901);(193.03268,0.00900901);(193.0531,0.04604605);(194.04562,0.01201201);(194.05669,0.01801802);(209.05956,0.03003003);(209.07214,0.24824825);(209.08025,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(53.03471,0.07607608);(65.02425,0.08508509);(65.04004,0.18618619);(77.00167,0.06106106);(77.03296,0.16216216);(77.03804,0.22322322);(78.04423,0.16516517);(79.03729,0.0950951);(79.05302,0.21321321);(79.058,0.10710711);(81.03352,0.08208208);(89.03088,0.05205205);(89.03864,0.32332332);(91.03287,0.08808809);(91.05287,1.0);(91.06029,0.23223223);(92.00933,0.07607608);(92.05842,0.12812813);(93.03844,0.1951952);(93.05664,0.08208208);(93.06885,0.18618619);(93.07883,0.05505506);(94.03802,0.07307307);(95.0489,0.1011011);(96.05083,0.07607608);(102.04552,0.07607608);(103.05332,0.85985986);(104.05563,0.17117117);(105.99782,0.07307307);(106.03176,0.07607608);(106.04004,0.27127127);(107.04218,0.07307307);(107.0533,0.05505506);(108.02276,0.1041041);(110.02967,0.07007007);(110.03571,0.13113113);(110.04008,0.05805806);(117.01424,0.1011011);(117.03533,0.51751752);(118.03969,0.62762763);(119.03585,0.14914915);(119.04797,0.38438438);(120.04478,0.06706707);(121.05533,0.10710711);(121.06301,0.26526527);(121.06815,0.1981982);(123.02936,0.06106106);(123.03965,0.05805806);(123.04784,0.07607608);(130.03378,0.13413413);(130.04335,0.10710711);(131.04945,0.38138138);(133.02571,0.28728729);(133.03258,0.0950951);(134.02869,0.15915916);(134.04105,0.08208208);(135.02509,0.11911912);(135.03767,0.08208208);(137.05933,0.27427427);(138.02946,0.25625626);(138.04004,0.08508509);(145.02921,0.2042042);(147.05032,0.2042042);(148.04108,0.04904905);(148.04816,0.07907908);(149.01796,0.06106106);(149.02707,0.12212212);(149.06566,0.05505506);(151.04329,0.06706707);(152.00291,0.06406406);(153.05783,0.06106106);(163.03134,0.08208208);(163.07562,0.18018018);(165.94409,0.05805806);(166.06036,0.09109109);(171.0564,0.1011011);(175.03008,0.1011011);(175.04608,0.07907908);(176.03587,0.07607608);(177.06422,0.05505506);(178.02252,0.05505506);(180.08238,0.08208208);(193.05136,0.18918919);(194.05142,0.05505506);(195.05443,0.05505506);(203.58934,0.11011011)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(51.33288,0.52752753);(66.04865,0.37737738);(105.03526,1.0);(130.0381,0.3963964);(178.01666,0.77377377);(209.08765,0.94294294)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(55.01838,0.06906907);(66.22071,0.03403403);(77.03925,0.2962963);(78.04447,0.1031031);(79.05185,0.05005005);(82.03796,0.05505506);(89.03713,0.24724725);(89.0461,0.07107107);(90.03493,0.03503504);(90.04417,0.04004004);(91.0428,0.15315315);(91.05462,1.0);(92.05814,0.25925926);(93.07145,0.06606607);(94.04167,0.08208208);(96.0229,0.06406406);(96.19083,0.03703704);(96.95296,0.04504505);(102.04422,0.08208208);(103.04086,0.04004004);(103.0535,0.10810811);(104.0604,0.05005005);(105.02737,0.08708709);(105.03284,0.04504505);(106.0421,0.23923924);(107.01318,0.06206206);(107.04549,0.04504505);(110.0332,0.12312312);(110.03996,0.04004004);(110.84293,0.03703704);(111.03846,0.05905906);(117.03132,0.15515516);(117.03838,0.03903904);(118.03421,0.04704705);(118.04288,0.11811812);(118.12072,0.05505506);(118.26986,0.02902903);(119.04164,0.03003003);(119.05241,0.15115115);(120.0556,0.03403403);(120.062,0.04404404);(121.0343,0.10810811);(121.06554,0.2972973);(121.09544,0.03003003);(121.89266,0.04004004);(122.0374,0.08408408);(123.03906,0.03703704);(123.04533,0.07107107);(125.05815,0.03703704);(130.03838,0.05205205);(131.05208,0.15015015);(132.05006,0.0960961);(132.058,0.05905906);(133.02505,0.15515516);(133.06087,0.02902903);(134.03682,0.16616617);(135.04689,0.05705706);(136.05096,0.07207207);(137.06064,0.04504505);(138.0275,0.03503504);(138.0347,0.06106106);(146.03658,0.04904905);(147.04245,0.28928929);(148.04601,0.07207207);(148.05246,0.1041041);(149.02487,0.04204204);(150.03084,0.04904905);(151.03464,0.12812813);(153.05022,0.03003003);(162.02963,0.03503504);(163.02762,0.08108108);(163.03981,0.11811812);(165.04398,0.03003003);(167.03441,0.14314314);(168.03853,0.03003003);(176.04118,0.04504505);(177.05157,0.05505506);(178.01939,0.05205205);(191.07117,0.05505506);(193.05727,0.08208208);(194.0486,0.05005005);(194.05695,0.06206206)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(55.02199,0.07407407);(67.05446,0.08808809);(75.0222,0.1011011);(77.03096,0.07407407);(77.03622,0.1011011);(77.04538,0.08008008);(78.03822,0.08808809);(78.04695,0.17017017);(78.05123,0.14114114);(81.03092,0.05305305);(81.03716,0.05305305);(89.03659,0.21021021);(89.04217,0.29429429);(90.0431,0.05005005);(90.42847,0.04804805);(91.03938,0.06606607);(91.05579,1.0);(92.06649,0.14614615);(93.04043,0.04504505);(93.06272,0.06606607);(95.04738,0.15615616);(102.04527,0.16416416);(103.05106,0.33433433);(103.05739,0.4014014);(105.03077,0.15415415);(105.03973,0.17017017);(106.04239,0.31031031);(110.02734,0.06606607);(117.03258,0.17517518);(117.0414,0.13813814);(118.04074,0.18318318);(119.04514,0.30530531);(120.01866,0.21221221);(120.04568,0.07707708);(120.06221,0.32632633);(121.06096,0.17817818);(121.07088,0.09309309);(121.73521,0.05005005);(122.03831,0.08508509);(123.03211,0.06606607);(123.04207,0.13513514);(126.05144,0.05805806);(126.48666,0.08508509);(127.00381,0.05005005);(127.03464,0.07707708);(130.03757,0.08208208);(130.04185,0.15615616);(130.96307,0.07207207);(131.04657,0.26826827);(132.99942,0.07207207);(133.01079,0.06106106);(133.0284,0.18818819);(133.03668,0.05005005);(134.03261,0.1011011);(135.04279,0.23123123);(135.96071,0.06406406);(137.02794,0.06606607);(137.05371,0.07707708);(137.06757,0.13013013);(138.0251,0.05305305);(138.03633,0.12512513);(146.0365,0.16416416);(147.02995,0.06606607);(147.04417,0.62562563);(148.05116,0.27327327);(149.0569,0.04804805);(149.06757,0.04504505);(150.06531,0.05605606);(151.02863,0.12212212);(151.04042,0.15415415);(152.0157,0.07707708);(153.0549,0.1031031);(163.03732,0.06406406);(163.0791,0.07707708);(163.08624,0.07207207);(167.03287,0.05305305);(177.04759,0.08808809);(179.02885,0.05805806);(179.26201,0.05805806);(193.04492,0.14914915);(193.05655,0.14114114);(209.07498,0.08008008)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(121.06737,0.01601602);(131.05005,0.01201201);(145.02922,0.02202202);(149.05284,0.00600601);(149.06203,0.01401401);(153.05211,0.01001001);(176.04887,0.00700701);(177.0545,0.22222222);(178.05675,0.03303303);(180.08281,0.00900901);(181.08809,0.02002002);(191.07336,0.08508509);(208.07336,0.01001001);(209.08066,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(65.04117,0.39039039);(91.05678,0.42442442);(107.07285,0.52452452);(117.02874,1.0);(133.03119,0.30530531);(162.03496,0.59259259)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(55.01868,0.01001001);(55.02248,0.01301301);(62.11189,0.01001001);(77.03082,0.01101101);(77.0377,0.01201201);(79.05351,0.00900901);(89.04014,0.01001001);(91.0459,0.00800801);(91.05308,0.07807808);(93.07139,0.00700701);(94.02975,0.01401401);(95.05141,0.01101101);(102.05006,0.01501502);(103.05411,0.08108108);(106.03349,0.00900901);(106.04341,0.02702703);(107.04654,0.00700701);(117.01841,0.00700701);(117.03297,0.05905906);(117.04336,0.00700701);(118.0438,0.02402402);(119.07471,0.01001001);(120.05556,0.03003003);(120.06381,0.00900901);(121.06221,0.03603604);(121.06796,0.02902903);(122.06342,0.01201201);(122.07121,0.01501502);(125.05867,0.01101101);(125.0669,0.00800801);(130.04222,0.02602603);(131.04234,0.04704705);(131.05003,0.04904905);(132.0434,0.01501502);(133.05901,0.02702703);(133.82376,0.00800801);(134.0172,0.01101101);(134.03253,0.01101101);(135.00136,0.01601602);(137.06102,0.00800801);(138.02309,0.01601602);(138.02798,0.00700701);(138.06688,0.00900901);(144.83406,0.00900901);(145.01111,0.00800801);(145.02869,0.09009009);(145.03723,0.02202202);(146.03391,0.02402402);(147.0414,0.01001001);(148.03946,0.00800801);(148.04759,0.02902903);(149.05638,0.09009009);(150.05408,0.00900901);(150.37762,0.00900901);(151.03169,0.01301301);(151.0408,0.01501502);(153.05049,0.02902903);(153.06332,0.01401401);(158.0434,0.01301301);(159.80891,0.01501502);(160.04744,0.01101101);(161.06177,0.01501502);(161.74335,0.01301301);(163.04332,0.01101101);(163.07047,0.01701702);(163.077,0.02002002);(164.03618,0.01701702);(164.04811,0.02802803);(165.05331,0.01301301);(167.03731,0.01001001);(167.07335,0.01001001);(176.03621,0.01201201);(176.0461,0.01701702);(177.03922,0.04304304);(177.05334,0.33533534);(177.11331,0.00900901);(177.68782,0.00700701);(178.04716,0.02102102);(178.05457,0.02402402);(178.06531,0.00700701);(181.04681,0.01401401);(181.08481,0.04804805);(182.07872,0.00900901);(182.08957,0.01301301);(191.0705,0.14614615);(193.03362,0.01301301);(193.05377,0.02502503);(194.0621,0.01301301);(208.07695,0.00700701);(209.04413,0.01301301);(209.05858,0.01501502);(209.07872,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(55.01954,0.02102102);(55.02281,0.01801802);(73.54948,0.02002002);(77.04343,0.01501502);(78.04311,0.00800801);(80.0262,0.01501502);(89.03073,0.02302302);(89.04289,0.00900901);(90.03792,0.00700701);(91.05069,0.05905906);(91.05518,0.02702703);(92.06754,0.01801802);(93.06402,0.00700701);(93.07109,0.02302302);(94.03585,0.00800801);(95.04782,0.01101101);(102.04841,0.02102102);(103.0474,0.03303303);(103.05338,0.05705706);(104.05919,0.01401401);(105.0182,0.01901902);(106.03775,0.00700701);(107.0461,0.02502503);(117.02989,0.03703704);(117.0377,0.04104104);(117.50624,0.01201201);(118.02898,0.01201201);(118.03432,0.00900901);(118.04336,0.01201201);(119.04585,0.05105105);(120.05048,0.00900901);(120.06145,0.01101101);(121.04569,0.00700701);(121.06457,0.06806807);(121.99865,0.00800801);(122.06641,0.02002002);(125.05941,0.01601602);(125.06985,0.02002002);(130.03847,0.01301301);(131.00046,0.01501502);(131.04295,0.02002002);(131.05217,0.03903904);(132.04819,0.00900901);(133.0287,0.01801802);(133.04596,0.01301301);(134.01517,0.01201201);(134.02957,0.04404404);(135.0345,0.01001001);(135.04187,0.00900901);(136.05161,0.00900901);(138.02504,0.01201201);(138.06419,0.00800801);(140.95683,0.00900901);(140.98718,0.01501502);(142.30624,0.00900901);(145.02673,0.08808809);(145.03914,0.02402402);(147.03247,0.01201201);(147.04398,0.01201201);(147.05392,0.00900901);(148.04254,0.00800801);(148.05251,0.01101101);(148.0607,0.00800801);(149.05553,0.07507508);(149.06824,0.01501502);(149.1544,0.01001001);(150.05792,0.00800801);(151.02013,0.01101101);(151.03517,0.03303303);(152.0031,0.00700701);(153.01134,0.01001001);(153.05396,0.05705706);(154.05809,0.01401401);(159.14101,0.00700701);(161.05203,0.01301301);(163.07097,0.02002002);(164.05347,0.01101101);(164.0802,0.01201201);(165.05119,0.01101101);(166.06134,0.01401401);(167.03571,0.02102102);(176.03523,0.01601602);(177.0006,0.02302302);(177.01891,0.01101101);(177.05431,0.2972973);(177.06918,0.00900901);(178.05806,0.01601602);(178.06667,0.03703704);(181.08084,0.04204204);(191.06676,0.18818819);(191.08267,0.01401401);(193.04565,0.00800801);(193.0593,0.01001001);(194.05702,0.01101101);(195.03296,0.00700701);(195.05299,0.00800801);(195.07033,0.00900901);(199.82307,0.01401401);(207.77542,0.00800801);(209.04709,0.02102102);(209.0808,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(77.03497,0.5005005);(89.03859,0.37037037);(91.05784,0.48148148);(119.04373,0.55555556);(147.04382,0.5005005);(209.08061,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(107.05312,0.00600601);(121.06403,0.02502503);(135.04126,0.00600601);(145.02502,0.01601602);(145.03026,0.00600601);(149.05443,0.00800801);(149.06293,0.01501502);(153.05518,0.02702703);(153.06169,0.01201201);(177.05409,0.2992993);(178.05807,0.03503504);(180.07901,0.00900901);(181.07704,0.01201201);(181.08636,0.02102102);(191.06955,0.06506507);(192.07649,0.00800801);(208.07138,0.00800801);(209.02292,0.00700701);(209.04492,0.00900901);(209.08031,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(51.019,0.014);(57.036,0.038);(62.882,0.011);(78.051,0.02);(89.038,0.025);(90.042,0.011);(91.005,0.014);(91.051,0.057);(91.056,0.029);(92.054,0.056);(93.068,0.038);(94.028,0.017);(98.033,0.011);(102.046,0.038);(103.051,0.083);(103.067,0.013);(106.038,0.013);(106.042,0.024);(107.043,0.011);(107.052,0.021);(117.03,0.035);(117.067,0.022);(118.038,0.032);(118.046,0.018);(119.048,0.097);(119.057,0.012);(120.052,0.028);(120.064,0.011);(121.027,0.019);(121.064,0.113);(122.235,0.018);(123.044,0.011);(124.054,0.017);(127.104,0.021);(130.043,0.01);(131.051,0.056);(132.054,0.01);(133.022,0.015);(134.036,0.067);(135.066,0.014);(138.026,0.015);(138.035,0.014);(139.051,0.021);(140.043,0.016);(145.021,0.023);(145.03,0.097);(145.037,0.046);(146.041,0.015);(147.045,0.046);(148.043,0.024);(148.054,0.02);(148.377,0.01);(149.055,0.098);(149.073,0.015);(150.027,0.011);(150.064,0.023);(151.039,0.021);(151.061,0.014);(153.054,0.068);(154.175,0.014);(155.059,0.012);(158.04,0.015);(159.049,0.029);(159.107,0.011);(162.024,0.01);(162.033,0.02);(163.036,0.01);(163.078,0.017);(164.041,0.04);(164.097,0.01);(165.153,0.017);(166.056,0.029);(166.064,0.065);(167.07,0.017);(173.062,0.014);(176.026,0.021);(176.047,0.03);(177.034,0.01);(177.054,0.541);(178.054,0.034);(178.064,0.053);(179.025,0.012);(179.06,0.01);(180.075,0.019);(181.05,0.023);(181.078,0.018);(182.097,0.012);(191.064,0.057);(191.074,0.219);(193.053,0.046);(194.046,0.012);(194.057,0.018);(209.06,0.03);(209.072,0.248);(209.08,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(121.067,0.016);(131.05,0.012);(145.029,0.022);(149.062,0.014);(153.052,0.01);(177.054,0.222);(178.057,0.033);(181.088,0.02);(191.073,0.085);(208.073,0.01);(209.081,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(55.022,0.074);(67.054,0.088);(75.022,0.101);(77.031,0.074);(77.036,0.101);(77.045,0.08);(78.038,0.088);(78.047,0.17);(78.051,0.141);(81.031,0.053);(81.037,0.053);(89.037,0.21);(89.042,0.294);(90.043,0.05);(90.428,0.048);(91.039,0.066);(91.056,1.0);(92.066,0.146);(93.04,0.045);(93.063,0.066);(95.047,0.156);(102.045,0.164);(103.051,0.334);(103.057,0.401);(105.031,0.154);(105.04,0.17);(106.042,0.31);(110.027,0.066);(117.033,0.175);(117.041,0.138);(118.041,0.183);(119.045,0.305);(120.019,0.212);(120.046,0.077);(120.062,0.326);(121.061,0.178);(121.071,0.093);(121.735,0.05);(122.038,0.085);(123.032,0.066);(123.042,0.135);(126.051,0.058);(126.487,0.085);(127.004,0.05);(127.035,0.077);(130.038,0.082);(130.042,0.156);(130.963,0.072);(131.047,0.268);(132.999,0.072);(133.011,0.061);(133.028,0.188);(133.037,0.05);(134.033,0.101);(135.043,0.231);(135.961,0.064);(137.028,0.066);(137.054,0.077);(137.068,0.13);(138.025,0.053);(138.036,0.125);(146.036,0.164);(147.03,0.066);(147.044,0.626);(148.051,0.273);(149.057,0.048);(149.068,0.045);(150.065,0.056);(151.029,0.122);(151.04,0.154);(152.016,0.077);(153.055,0.103);(163.037,0.064);(163.079,0.077);(163.086,0.072);(167.033,0.053);(177.048,0.088);(179.029,0.058);(179.262,0.058);(193.045,0.149);(193.057,0.141);(209.075,0.08)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(77.035,0.5);(89.039,0.37);(91.058,0.481);(119.044,0.556);(147.044,0.5);(209.081,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(55.02,0.021);(55.023,0.018);(73.549,0.02);(77.043,0.015);(80.026,0.015);(89.031,0.023);(91.051,0.059);(91.055,0.027);(92.068,0.018);(93.071,0.023);(95.048,0.011);(102.048,0.021);(103.047,0.033);(103.053,0.057);(104.059,0.014);(105.018,0.019);(107.046,0.025);(117.03,0.037);(117.038,0.041);(117.506,0.012);(118.029,0.012);(118.043,0.012);(119.046,0.051);(120.061,0.011);(121.065,0.068);(122.066,0.02);(125.059,0.016);(125.07,0.02);(130.038,0.013);(131.0,0.015);(131.043,0.02);(131.052,0.039);(133.029,0.018);(133.046,0.013);(134.015,0.012);(134.03,0.044);(135.034,0.01);(138.025,0.012);(140.987,0.015);(145.027,0.088);(145.039,0.024);(147.032,0.012);(147.044,0.012);(148.053,0.011);(149.056,0.075);(149.068,0.015);(149.154,0.01);(151.02,0.011);(151.035,0.033);(153.011,0.01);(153.054,0.057);(154.058,0.014);(161.052,0.013);(163.071,0.02);(164.053,0.011);(164.08,0.012);(165.051,0.011);(166.061,0.014);(167.036,0.021);(176.035,0.016);(177.001,0.023);(177.019,0.011);(177.054,0.297);(178.058,0.016);(178.067,0.037);(181.081,0.042);(191.067,0.188);(191.083,0.014);(193.059,0.01);(194.057,0.011);(199.823,0.014);(209.047,0.021);(209.081,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(131.048,0.01);(145.028,0.036);(149.054,0.012);(149.06,0.038);(153.056,0.014);(177.054,0.205);(178.058,0.022);(182.088,0.012);(191.067,0.068);(191.08,0.016);(209.08,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(55.018,0.069);(66.221,0.034);(77.039,0.296);(78.044,0.103);(79.052,0.05);(82.038,0.055);(89.037,0.247);(89.046,0.071);(90.035,0.035);(90.044,0.04);(91.043,0.153);(91.055,1.0);(92.058,0.259);(93.071,0.066);(94.042,0.082);(96.023,0.064);(96.191,0.037);(96.953,0.045);(102.044,0.082);(103.041,0.04);(103.054,0.108);(104.06,0.05);(105.027,0.087);(105.033,0.045);(106.042,0.239);(107.013,0.062);(107.045,0.045);(110.033,0.123);(110.04,0.04);(110.843,0.037);(111.038,0.059);(117.031,0.155);(117.038,0.039);(118.034,0.047);(118.043,0.118);(118.121,0.055);(118.27,0.029);(119.042,0.03);(119.052,0.151);(120.056,0.034);(120.062,0.044);(121.034,0.108);(121.066,0.297);(121.095,0.03);(121.893,0.04);(122.037,0.084);(123.039,0.037);(123.045,0.071);(125.058,0.037);(130.038,0.052);(131.052,0.15);(132.05,0.096);(132.058,0.059);(133.025,0.155);(133.061,0.029);(134.037,0.166);(135.047,0.057);(136.051,0.072);(137.061,0.045);(138.028,0.035);(138.035,0.061);(146.037,0.049);(147.042,0.289);(148.046,0.072);(148.052,0.104);(149.025,0.042);(150.031,0.049);(151.035,0.128);(153.05,0.03);(162.03,0.035);(163.028,0.081);(163.04,0.118);(165.044,0.03);(167.034,0.143);(168.039,0.03);(176.041,0.045);(177.052,0.055);(178.019,0.052);(191.071,0.055);(193.057,0.082);(194.049,0.05);(194.057,0.062)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(65.041,0.39);(91.057,0.424);(107.073,0.525);(117.029,1.0);(133.031,0.305);(162.035,0.593)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(55.019,0.01);(55.022,0.013);(62.112,0.01);(77.031,0.011);(77.038,0.012);(89.04,0.01);(91.053,0.078);(94.03,0.014);(95.051,0.011);(102.05,0.015);(103.054,0.081);(106.043,0.027);(117.033,0.059);(118.044,0.024);(119.075,0.01);(120.056,0.03);(121.062,0.036);(121.068,0.029);(122.063,0.012);(122.071,0.015);(125.059,0.011);(130.042,0.026);(131.042,0.047);(131.05,0.049);(132.043,0.015);(133.059,0.027);(134.017,0.011);(134.033,0.011);(135.001,0.016);(138.023,0.016);(145.029,0.09);(145.037,0.022);(146.034,0.024);(147.041,0.01);(148.048,0.029);(149.056,0.09);(151.032,0.013);(151.041,0.015);(153.05,0.029);(153.063,0.014);(158.043,0.013);(159.809,0.015);(160.047,0.011);(161.062,0.015);(161.743,0.013);(163.043,0.011);(163.07,0.017);(163.077,0.02);(164.036,0.017);(164.048,0.028);(165.053,0.013);(167.037,0.01);(167.073,0.01);(176.036,0.012);(176.046,0.017);(177.039,0.043);(177.053,0.335);(178.047,0.021);(178.055,0.024);(181.047,0.014);(181.085,0.048);(182.09,0.013);(191.07,0.146);(193.034,0.013);(193.054,0.025);(194.062,0.013);(209.044,0.013);(209.059,0.015);(209.079,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(121.064,0.025);(145.025,0.016);(149.063,0.015);(153.055,0.027);(153.062,0.012);(177.054,0.299);(178.058,0.035);(181.077,0.012);(181.086,0.021);(191.07,0.065);(209.08,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(53.035,0.076);(65.024,0.085);(65.04,0.186);(77.002,0.061);(77.033,0.162);(77.038,0.223);(78.044,0.165);(79.037,0.095);(79.053,0.213);(79.058,0.107);(81.034,0.082);(89.031,0.052);(89.039,0.323);(91.033,0.088);(91.053,1.0);(91.06,0.232);(92.009,0.076);(92.058,0.128);(93.038,0.195);(93.057,0.082);(93.069,0.186);(93.079,0.055);(94.038,0.073);(95.049,0.101);(96.051,0.076);(102.046,0.076);(103.053,0.86);(104.056,0.171);(105.998,0.073);(106.032,0.076);(106.04,0.271);(107.042,0.073);(107.053,0.055);(108.023,0.104);(110.03,0.07);(110.036,0.131);(110.04,0.058);(117.014,0.101);(117.035,0.518);(118.04,0.628);(119.036,0.149);(119.048,0.384);(120.045,0.067);(121.055,0.107);(121.063,0.265);(121.068,0.198);(123.029,0.061);(123.04,0.058);(123.048,0.076);(130.034,0.134);(130.043,0.107);(131.049,0.381);(133.026,0.287);(133.033,0.095);(134.029,0.159);(134.041,0.082);(135.025,0.119);(135.038,0.082);(137.059,0.274);(138.029,0.256);(138.04,0.085);(145.029,0.204);(147.05,0.204);(148.041,0.049);(148.048,0.079);(149.018,0.061);(149.027,0.122);(149.066,0.055);(151.043,0.067);(152.003,0.064);(153.058,0.061);(163.031,0.082);(163.076,0.18);(165.944,0.058);(166.06,0.091);(171.056,0.101);(175.03,0.101);(175.046,0.079);(176.036,0.076);(177.064,0.055);(178.023,0.055);(180.082,0.082);(193.051,0.189);(194.051,0.055);(195.054,0.055);(203.589,0.11)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(51.333,0.528);(66.049,0.377);(105.035,1.0);(130.038,0.396);(178.017,0.774);(209.088,0.943)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.01838972,2.97738545);(55.01838972,1.855474486);(57.03403978,0.132009706);(59.04968984,0.0141087448);(61.06533991,0.0268437686);(67.01838972,0.0317862744);(73.0289544,0.1825901581);(75.04460446,0.0167278679);(79.01838972,0.026375959);(105.0340398,0.0103692241);(121.0289544,0.0296914138);(123.0446045,0.0374357739);(135.0446045,0.0673023824);(137.0602545,0.0459715132);(139.0395191,0.0354835626);(143.0708192,0.0366337264);(145.0289544,0.0131669484);(147.0446045,0.0221170096);(149.023869,0.0175426308);(149.0602545,0.0549780485);(151.0395191,0.0273199387);(153.0551691,0.0216770557);(155.0708192,0.7058509517);(161.0602545,0.1717933827);(163.0395191,0.0668373043);(167.0708192,4.475470634);(177.0551691,1.291670862);(179.0708192,6.10461476);(191.0708192,18.83737246);(193.0500838,0.411043276);(209.0813839,62.25235472)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(43.01838972,1.912381948);(55.01838972,7.03294103);(57.03403978,0.6239460601);(59.01330434,0.1769234379);(59.04968984,0.341681921);(61.06533991,0.1897444826);(67.01838972,0.2755248748);(73.0289544,0.3295564265);(75.04460446,1.365034807);(79.01838972,0.9830927867);(105.0340398,0.2695245007);(121.0289544,0.4390232715);(123.0446045,0.3670067021);(125.0602545,0.2726507773);(135.0446045,1.107524752);(137.0602545,0.8993982153);(139.0395191,0.1403480511);(143.0708192,0.0840204783);(145.0289544,0.3672970574);(147.0446045,0.7507327732);(149.0602545,1.821235335);(151.0395191,0.1541071133);(155.0708192,1.192305509);(161.0602545,2.936224672);(163.0395191,0.151631813);(167.0708192,3.71245202);(177.0551691,7.411661901);(179.0708192,11.80642865);(191.0708192,20.64789365);(193.0500838,0.7855891393);(209.0813839,31.45211584)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(43.01838972,7.431703758);(55.01838972,10.14456978);(57.03403978,1.154159081);(67.01838972,1.147313012);(73.0289544,0.8542664387);(79.01838972,6.061270799);(81.03403978,2.954830477);(91.01838972,0.8265366345);(105.0340398,3.484281733);(107.0496898,4.292986269);(121.0289544,0.9630635818);(123.0446045,0.8105658478);(135.0446045,1.727347403);(137.0602545,6.247253914);(139.0395191,2.425554816);(145.0289544,0.6788635303);(147.0446045,1.126635606);(149.023869,0.368335402);(149.0602545,4.295312782);(155.0708192,0.7153944126);(159.0446045,0.8723520255);(161.023869,0.6943136466);(161.0602545,4.496464977);(163.0395191,6.496075582);(167.0708192,11.48281148);(177.0187836,0.3122438179);(177.0551691,1.227201089);(179.0708192,8.242339608);(191.0708192,6.796762641);(193.0500838,1.083436315);(209.0813839,0.5857535375)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.0621553395);(29.00273965,1.669709479);(31.01838972,0.2774251232);(41.00273965,0.4328784187);(53.00273965,0.0245389614);(55.01838972,0.2618807902);(57.03403978,0.1929996351);(59.04968984,0.0434028773);(65.00273965,0.0190864082);(85.0289544,0.0153886031);(91.01838972,0.0196226886);(103.0183897,0.0074442564);(119.0133043,0.01905887);(121.0289544,0.2968090181);(133.0289544,0.0289288753);(135.0446045,0.1500755842);(137.023869,0.0142247061);(145.0289544,0.0062064535);(147.0446045,0.0237730665);(149.023869,0.0124978798);(151.0395191,0.1211758538);(153.0551691,0.145024318);(159.0446045,0.0229927334);(161.023869,0.044453493);(165.0551691,0.1745927537);(175.0031336,0.0072140863);(175.0395191,0.431734825);(177.0551691,1.020699473);(189.0551691,5.725119465);(191.0344337,0.9717544322);(207.0657338,87.75713153)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,0.6148134552);(29.00273965,0.8061517871);(31.01838972,0.3105122457);(41.00273965,2.518909288);(55.01838972,0.9634205258);(57.03403978,0.1693631997);(85.0289544,0.2790168292);(103.0183897,0.5995241954);(105.0340398,0.1866323989);(119.0133043,0.2739634831);(121.0289544,0.2495970585);(133.0289544,6.596478926);(135.008219,0.1601263337);(135.0446045,3.017569914);(137.023869,0.1194100193);(145.0289544,0.232360647);(147.008219,0.4790849621);(147.0446045,0.99770416);(149.023869,1.901829573);(151.0395191,1.353983756);(153.0551691,0.2381470406);(159.008219,0.1119771251);(159.0446045,0.3813942368);(161.023869,1.906562333);(165.0551691,1.952485414);(175.0031336,0.243178011);(175.0395191,2.771074852);(177.0551691,6.742804175);(189.0551691,8.306206528);(191.0344337,8.191743017);(207.0657338,47.32397451)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(29.00273965,1.647303621);(31.01838972,0.6974680685);(41.00273965,10.45685776);(53.00273965,0.9617800614);(55.01838972,6.038461184);(71.01330434,1.946792371);(77.00273965,1.243366883);(79.01838972,1.799011712);(89.00273965,0.8594673207);(91.01838972,1.411774997);(103.0183897,4.593241424);(105.0340398,4.193744931);(119.0133043,6.802792026);(121.0289544,2.218903157);(133.0289544,3.565960263);(135.008219,1.73952079);(135.0446045,6.967672609);(137.023869,1.74053886);(145.0289544,2.40748425);(147.0446045,3.612728695);(151.0395191,0.7278988154);(159.008219,1.579625544);(159.0446045,1.839873121);(161.023869,8.851790216);(165.0551691,2.19954093);(175.0031336,2.372651461);(175.0395191,2.458100765);(177.0551691,3.829384921);(189.0551691,4.021898512);(191.0344337,5.864317181);(207.0657338,1.350047545)

Food Sources

	Name	Group
	Whisky	Beverages, Alcoholic	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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Showing entry for Sinapaldehyde