PhytoHub: Showing entry for Xanthohumol

Xanthohumol

Identification

PhytoHub ID

PHUB001402

Name

Xanthohumol

Systematic Name

Not Available

Synonyms

Not Available

CAS Number

6754-58-1

Average Mass

354.402

Monoisotopic Mass

354.146723808

Chemical Formula

C₂₁H₂₂O₅

IUPAC Name

(2E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

InChI Key

ORXQGKIUCDPEAJ-YRNVUSSQSA-N

InChI Identifier

InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+

SMILES

COC1=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C(CC=C(C)C)C(O)=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 5.56e-03 g/l
LogS (ALOGPS): -4.80
LogP (ALOGPS): 3.91
Hydrogen Acceptors: 5
Hydrogen Donors: 3
Rotatable Bond Count: 6
Polar Surface Area: 86.99000000000001
Refractivity: 103.5257
Polarizability: 38.5242701785884
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -4.896190778259284
pKa (strongest acidic): 7.010896021723353
Number of Rings: 2
Rule of Five: No
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

ChEBI: 66331
PubChem: 639665
KNApSAcK: C00007099
MetaboLights: MTBLC66331
Phenol-Explorer: 105
FooDB (Compounds): FDB016545
PeakForestCompound: 000854

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Miscellaneous polyphenols
Sub-class: Not Available

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Linear 1,3-diarylpropanoids
Super-class: Phenylpropanoids and polyketides
Sub-class: Chalcones and dihydrochalcones
Direct Parent Name: 3-prenylated chalcones
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "2'-Hydroxychalcones", "Acryloyl compounds", "Alkyl aryl ethers", "Anisoles", "Aryl ketones", "Benzoyl derivatives", "Cinnamylphenols", "Enones", "Hydrocarbon derivatives", "Hydroxycinnamic acids and derivatives", "Methoxybenzenes", "Methoxyphenols", "Organic oxides", "Phenoxy compounds", "Resorcinols", "Styrenes", "Vinylogous acids"]
External Descriptor Annotations: ["Chalcones and dihydrochalcones", "aromatic ether", "chalcones", "polyphenol"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "2'-hydroxychalcone", "3-prenylated chalcone", "Acryloyl-group", "Alkyl aryl ether", "Alpha,beta-unsaturated ketone", "Anisole", "Aromatic homomonocyclic compound", "Aryl ketone", "Benzenoid", "Benzoyl", "Cinnamylphenol", "Enone", "Ether", "Hydrocarbon derivative", "Hydroxycinnamic acid or derivatives", "Ketone", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenol ether", "Phenoxy compound", "Resorcinol", "Styrene", "Vinylogous acid"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(39.02292522,0.6626545626);(41.00219012,0.9007764541);(41.03857442,4.380102541);(43.05422362,2.21248846);(55.05422362,1.35674467);(105.0334885,1.004970835);(106.0413131,1.588986595);(107.0491377,1.02240405);(108.0569623,0.7761151182);(119.0491377,2.160043304);(147.0440518,1.244525457);(205.0859135,1.121618134);(233.0808276,0.6995421071);(234.0886522,0.8396834998);(235.0964768,3.97856502);(236.1043014,1.378983363);(286.0835663,0.6914191599);(297.0757417,1.509977371);(299.0913909,2.300117091);(311.0913909,2.240974702);(313.1070401,1.36668751);(323.1277752,1.190100135);(324.1355998,1.183360261);(325.1434244,1.295021871);(326.151249,0.8483189824);(336.1355998,1.552754634);(337.1434244,1.671189262);(338.1148647,1.5577414);(339.1226893,6.16350616);(340.1260882,1.408997714);(354.1461631,1.675832484)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.03857442,1.584520636);(43.05422362,0.6838143086);(55.05422362,0.7471915615);(73.04679982,3.148201747);(178.0808369,1.081501012);(179.0886615,0.8714458048);(180.0964861,0.5345205192);(191.0886615,0.7663136892);(219.0835756,7.767839025);(220.0859492,1.460054118);(379.1755244,3.540904216);(380.1777281,1.13345511);(380.183349,0.5331047445);(467.2068228,0.678342662);(469.222472,0.9850329293);(496.2095615,0.5632357945);(497.2173861,2.28049505);(498.2198516,0.937123073);(498.2252107,2.38603508);(499.2276776,0.9808505616);(499.2330353,1.098831681);(513.1943131,0.5490170428);(515.2099623,1.002539599);(527.2099623,0.7220562428);(527.2463466,0.5170997438);(554.2334361,1.135754581);(555.2356459,0.5505024005);(555.2412607,12.41089495);(556.2434718,6.017446243);(557.242319,2.766595355);(558.2430972,0.8082248344)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(39.02292522,0.6626545626);(41.00219012,0.9007764541);(41.03857442,4.380102541);(43.05422362,2.21248846);(55.05422362,1.35674467);(105.0334885,1.004970835);(106.0413131,1.588986595);(107.0491377,1.02240405);(108.0569623,0.7761151182);(119.0491377,2.160043304);(147.0440518,1.244525457);(205.0859135,1.121618134);(233.0808276,0.6995421071);(234.0886522,0.8396834998);(235.0964768,3.97856502);(236.1043014,1.378983363);(286.0835663,0.6914191599);(297.0757417,1.509977371);(299.0913909,2.300117091);(311.0913909,2.240974702);(313.1070401,1.36668751);(323.1277752,1.190100135);(324.1355998,1.183360261);(325.1434244,1.295021871);(326.151249,0.8483189824);(336.1355998,1.552754634);(337.1434244,1.671189262);(338.1148647,1.5577414);(339.1226893,6.16350616);(340.1260882,1.408997714);(354.1461631,1.675832484)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(39.02292522,0.6626545626);(41.00219012,0.9007764541);(41.03857442,4.380102541);(43.05422362,2.21248846);(55.05422362,1.35674467);(105.0334885,1.004970835);(106.0413131,1.588986595);(107.0491377,1.02240405);(108.0569623,0.7761151182);(119.0491377,2.160043304);(147.0440518,1.244525457);(205.0859135,1.121618134);(233.0808276,0.6995421071);(234.0886522,0.8396834998);(235.0964768,3.97856502);(236.1043014,1.378983363);(286.0835663,0.6914191599);(297.0757417,1.509977371);(299.0913909,2.300117091);(311.0913909,2.240974702);(313.1070401,1.36668751);(323.1277752,1.190100135);(324.1355998,1.183360261);(325.1434244,1.295021871);(326.151249,0.8483189824);(336.1355998,1.552754634);(337.1434244,1.671189262);(338.1148647,1.5577414);(339.1226893,6.16350616);(340.1260882,1.408997714);(354.1461631,1.675832484)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(107.049,22.0);(109.065,66.0);(119.049,999.0);(120.052,70.0);(131.085,29.0);(132.092,21.0);(133.065,208.0);(134.068,27.0);(145.029,24.0);(149.061,25.0);(151.076,106.0);(175.074,91.0);(176.009,102.0);(177.016,32.0);(190.025,22.0);(191.071,33.0);(219.064,702.0);(220.067,115.0);(233.081,95.0);(245.08,57.0);(246.089,23.0);(339.121,85.0);(340.127,22.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(107.049,22.0);(109.065,66.0);(119.049,999.0);(120.052,70.0);(131.085,29.0);(132.092,21.0);(133.065,208.0);(134.068,27.0);(145.029,24.0);(149.061,25.0);(151.076,106.0);(175.074,91.0);(176.009,102.0);(177.016,32.0);(190.025,22.0);(191.071,33.0);(219.064,702.0);(220.067,115.0);(233.081,95.0);(245.08,57.0);(246.089,23.0);(339.121,85.0);(340.127,22.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(233.0815,19.0);(353.1393,999.0);(354.1426,186.0);(355.1452,22.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(119.0503,239.0);(233.0817,682.0);(234.0848,68.0);(295.0605,29.0);(353.1389,999.0);(354.1419,154.0);(355.1446,21.0)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(119.0,5.24912);(131.0,0.11127);(145.0,0.16928);(165.0,0.2123);(173.0,0.12592);(175.0,0.20082);(189.0,0.37306);(190.0,0.21136);(218.0,0.72753);(233.0,22.27395);(247.0,0.48829);(283.0,0.25076);(295.0,0.61107);(309.0,0.19701);(310.0,0.11291);(311.0,0.11621);(321.0,0.12995);(338.0,0.18063);(353.0,100.0)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(119.0,43.9535);(121.0,0.12203);(125.0,0.16307);(133.0,0.98614);(134.0,0.20686);(138.0,0.16993);(145.0,1.70129);(148.0,0.1538);(149.0,0.17131);(150.0,0.40842);(157.0,0.33663);(159.0,0.83963);(161.0,0.17828);(162.0,0.25454);(163.0,0.79208);(165.0,3.53566);(171.0,0.12077);(172.0,0.12291);(173.0,0.9018);(174.0,0.31946);(175.0,2.25343);(176.0,0.11705);(177.0,0.34793);(185.0,0.18098);(189.0,5.1876);(190.0,1.43564);(192.0,0.39269);(195.0,0.11183);(200.0,0.13248);(201.0,0.8264);(203.0,1.08025);(204.0,0.4967);(205.0,0.66714);(207.0,0.53319);(218.0,7.58735);(219.0,0.36383);(224.0,0.11436);(231.0,0.18043);(232.0,0.5887);(233.0,91.20136);(241.0,0.13514);(244.0,0.17858);(247.0,2.99543);(251.0,0.17628);(268.0,0.29437);(269.0,0.11788);(270.0,0.7584);(277.0,0.7816);(281.0,0.25887);(283.0,2.2424);(293.0,0.38638);(294.0,0.24935);(295.0,7.69928);(298.0,0.20783);(309.0,1.28893);(310.0,0.33569);(311.0,0.54583);(323.0,0.5044);(325.0,0.15862);(335.0,0.16549);(338.0,1.36281);(353.0,100.0)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(97.0,0.31306);(98.0,0.13363);(119.0,100.0);(120.0,0.19459);(121.0,0.56644);(129.0,0.30017);(131.0,0.56131);(132.0,0.18298);(133.0,4.43989);(134.0,0.23198);(135.0,0.29653);(137.0,0.32729);(138.0,0.89025);(139.0,0.13157);(145.0,3.63674);(146.0,0.50122);(147.0,0.18014);(148.0,0.68443);(149.0,0.19024);(150.0,1.84015);(151.0,0.39258);(157.0,1.435);(159.0,3.77932);(160.0,0.38864);(161.0,1.88176);(162.0,1.04069);(163.0,9.4661);(164.0,0.61029);(165.0,13.08779);(169.0,0.18286);(171.0,0.23563);(173.0,3.0403);(174.0,1.94612);(175.0,18.06956);(176.0,1.76764);(177.0,1.58873);(182.0,0.15947);(185.0,0.17283);(187.0,0.49927);(189.0,21.29608);(190.0,10.52261);(191.0,1.05517);(192.0,1.40071);(197.0,0.31997);(199.0,0.65294);(200.0,0.38563);(201.0,1.42073);(203.0,7.58755);(204.0,2.85596);(205.0,2.01037);(207.0,1.72498);(208.0,0.36215);(209.0,0.63618);(211.0,0.35379);(213.0,0.49776);(217.0,1.285);(218.0,25.17148);(219.0,1.10338);(223.0,0.10076);(225.0,0.10426);(231.0,1.04601);(232.0,2.58759);(233.0,91.16499);(238.0,0.13534);(239.0,0.30226);(241.0,1.12711);(242.0,0.59225);(247.0,5.85542);(251.0,1.66594);(253.0,1.0814);(254.0,0.14762);(255.0,0.61624);(257.0,0.1708);(259.0,0.21571);(265.0,0.27433);(266.0,0.15664);(267.0,0.64724);(268.0,0.19398);(269.0,0.69044);(270.0,2.29327);(277.0,2.09463);(281.0,0.40799);(282.0,0.29677);(283.0,6.75985);(291.0,0.11914);(293.0,0.96099);(295.0,24.06269);(296.0,1.09743);(297.0,0.10492);(309.0,0.81209);(310.0,1.7533);(311.0,3.21641);(321.0,0.22428);(323.0,2.16353);(325.0,0.62525);(337.0,0.36949);(338.0,0.38599);(353.0,20.59917)
LC-MS/MS	LC-ESI-TOF	negative	Not Available	View Spectrum	(119.0503,23.923924);(233.0817,68.268268);(234.0848,6.806807);(295.0605,2.902903);(353.1389,100.0);(354.1419,15.415415);(355.1446,2.102102)
LC-MS/MS	Not Available	negative	Not Available	View Spectrum	(119.051804,77.740304);(165.090347,24.030354);(175.043671,18.296796);(233.079147,60.79258);(251.090393,16.273187);(295.052887,17.284992);(352.433228,10.286678);(353.138428,100.0)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(179.0,100.0);(235.0,1.39643);(257.0,1.43245);(299.0,84.27756);(355.0,9.24647)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(151.0,0.25923);(179.0,100.0);(197.0,0.11395);(235.0,0.35186);(257.0,1.79211);(299.0,11.14878);(355.0,0.17263)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(95.0,0.10263);(113.0,0.38713);(121.0,0.25673);(123.0,0.18551);(151.0,1.04119);(161.0,0.17381);(179.0,100.0);(257.0,1.51156);(299.0,0.8272)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(179.031,20.62062);(180.035,1.2012);(197.042,1.5015);(198.045,0.1001);(235.093,1.7017);(236.097,0.2002);(257.076,0.8008);(299.086,100.0);(299.451,0.1001);(300.09,14.01401);(301.092,0.4004);(355.148,16.71672);(356.151,3.2032)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(151.035,0.1001);(178.911,0.1001);(179.031,100.0);(180.035,6.30631);(181.037,0.2002);(197.041,6.70671);(198.044,0.5005);(235.093,2.2022);(236.097,0.2002);(257.076,4.1041);(258.08,0.5005);(299.086,46.44645);(300.089,7.00701);(301.093,0.2002);(355.148,1.9019);(356.151,0.4004)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(151.037,0.4008);(161.018,0.1002);(178.899,0.1002);(179.031,100.0);(180.035,6.91383);(181.038,0.1002);(197.042,6.51303);(198.045,0.4008);(235.092,0.8016);(257.076,3.60721);(258.08,0.4008);(299.087,3.40681);(300.089,0.501)
LC-MS/MS	LC-ESI-ITFT	positive	Not Available	View Spectrum	(102.592468,0.058881);(118.9104,0.060675);(147.044022,0.1866);(148.098907,0.060345);(178.774826,0.098243);(179.033676,19.700168);(220.612366,0.073117);(235.096512,7.852214);(246.242004,0.058082);(257.081177,0.236481);(267.000824,0.10637);(268.019806,0.067415);(288.696045,0.056561);(298.152283,0.090583);(298.530273,0.434999);(299.091248,100.0);(299.54895,0.102976);(299.651306,0.277947);(299.777313,0.091555);(300.09375,0.305579);(302.426392,0.099937);(313.144135,0.10342);(355.153412,1.605888);(356.156982,5.549051);(391.700897,0.079961)
LC-MS/MS	LC-ESI-ITFT	positive	Not Available	View Spectrum	(104.210976,0.054649);(112.977188,0.065562);(113.705765,0.05847);(122.794769,0.054762);(123.350853,0.089827);(147.044205,0.122478);(149.991898,0.058563);(159.858566,0.053864);(178.314789,0.058583);(179.033768,21.221619);(180.036987,0.388478);(193.048904,0.082504);(204.610825,0.052437);(220.616592,0.080986);(235.096695,7.56716);(236.09964,0.125431);(257.081665,0.304584);(260.202057,0.056062);(267.001068,0.116584);(298.160187,0.125708);(298.527679,0.325907);(298.71933,0.227743);(299.0914,100.0);(299.463562,0.156644);(299.65686,0.214184);(299.906006,0.054545);(300.094147,2.214582);(302.427368,0.074131);(313.143036,0.129927);(336.733215,0.067892);(356.157379,1.503973);(360.073395,0.057657)
LC-MS/MS	LC-ESI-ITFT	positive	Not Available	View Spectrum	(95.106125,0.05041);(118.95874,0.053542);(120.067192,0.060734);(123.4935,0.052858);(127.378456,0.050078);(128.032394,0.058451);(139.172211,0.060247);(147.043594,0.153217);(163.379791,0.059037);(163.760895,0.047454);(167.143692,0.05659);(167.402588,0.050069);(175.085724,0.058937);(179.033661,24.083948);(179.293228,0.099694);(180.036774,0.576812);(224.808563,0.052766);(235.096481,7.308357);(236.099258,0.138128);(257.080475,0.324747);(266.997772,0.143526);(286.881958,0.052883);(298.159912,0.110586);(298.530701,0.501913);(299.091217,100.0);(299.652924,0.364182);(300.094055,2.627386);(313.144775,0.151568)
LC-MS/MS	LC-ESI-ITFT	positive	Not Available	View Spectrum	(102.827988,0.051918);(104.606964,0.050782);(105.644608,0.059877);(122.052383,0.069762);(122.437096,0.062544);(123.350975,0.089618);(127.86235,0.056596);(147.0439,0.095872);(178.774139,0.103224);(179.033676,26.234475);(179.137558,0.081157);(179.296524,0.065243);(180.036758,0.304636);(208.766281,0.068049);(234.642334,0.058029);(235.096527,7.084769);(236.09877,0.089033);(254.087692,0.064574);(257.080994,0.343749);(266.998993,0.175705);(273.478333,0.062321);(280.577271,0.061361);(298.154572,0.083131);(299.091248,100.0);(299.651093,0.369219);(300.094269,1.495113);(302.433929,0.074574);(313.141632,0.111515)
LC-MS/MS	Not Available	positive	Not Available	View Spectrum	(70.074432,0.009754);(71.014992,0.029155);(72.895782,0.01198);(73.064819,0.044739);(73.902519,0.014842);(75.023056,0.023006);(75.35376,0.022476);(75.945427,0.029473);(76.355042,0.015691);(76.561676,0.013252);(77.004326,0.020885);(77.037292,0.040181);(78.944069,0.012192);(79.017654,0.247551);(79.054344,0.067427);(79.548286,0.00986);(80.006813,0.016857);(80.026711,0.121814);(80.699585,0.020991);(81.033409,0.035198);(81.316017,0.006679);(81.758377,0.02555);(81.815216,0.007739);(82.301132,0.015267);(82.863396,0.013888);(83.01387,0.134324);(83.050629,0.386752);(83.139481,0.018871);(84.020592,0.049086);(84.050476,0.020249);(85.270714,0.01463);(85.847404,0.015797);(86.156227,0.014948);(87.59845,0.018765);(88.283264,0.029049);(88.423302,0.036788);(88.464874,0.006043);(89.034882,0.022052);(89.118187,0.028943);(89.409599,0.027565);(90.011024,0.012828);(91.019203,0.05831);(92.429398,0.022582);(92.974709,0.021522);(92.997726,0.783257);(93.034813,0.254442);(93.100655,0.029791);(93.196877,0.008693);(93.378471,0.02714);(93.422783,0.009648);(93.588074,0.022688);(93.996658,0.084284);(94.362228,0.009118);(94.697594,0.006467);(95.021988,0.039651);(95.049568,1.123679);(96.018852,0.041347);(96.052078,0.053009);(97.028687,0.013994);(97.049934,0.020673);(98.03595,0.005407);(98.619743,0.027777);(99.31266,0.027353);(101.060852,0.141533);(103.00985,0.022158);(103.221825,0.021628);(103.267921,0.006255);(103.428848,0.011556);(104.714523,0.014948);(105.044098,0.376786);(105.07074,0.030003);(105.357422,0.007739);(106.04879,0.026292);(107.012695,0.234511);(107.051109,0.240978);(107.103752,0.005407);(107.189484,0.028519);(108.02066,1.455089);(108.052979,0.015479);(109.028641,0.104003);(111.044258,0.294516);(112.046654,0.01304);(112.942947,0.009224);(112.978249,0.010708);(113.023483,3.153807);(113.062645,0.025868);(113.103607,0.005831);(114.027519,0.080573);(114.207794,0.004347);(114.238853,0.017599);(114.278458,0.020991);(114.432831,0.025232);(114.800079,0.01357);(115.028893,0.02237);(115.17524,0.006573);(115.751579,0.009542);(116.063637,0.019083);(116.200989,0.01304);(116.301147,0.030109);(116.79216,0.041135);(118.926926,0.028625);(119.013794,0.16825);(119.050972,0.195602);(120.020195,0.046648);(120.967728,0.010602);(121.029091,1.623657);(121.068779,0.024278);(121.25087,0.020355);(121.385498,0.018553);(121.686699,0.006255);(122.036407,0.232602);(122.216019,0.026398);(122.98996,0.015054);(123.006935,0.029897);(123.043785,1.15241);(123.538414,0.008163);(123.78067,0.019613);(124.048782,0.134536);(125.024414,0.480365);(126.03405,0.074848);(127.032829,0.019825);(127.805725,0.014948);(128.349884,0.007209);(129.282333,0.005513);(130.617889,0.023006);(131.033829,1.368155);(132.004745,0.029685);(132.035004,0.077499);(133.029434,0.122132);(133.067764,0.016433);(133.923508,0.005619);(135.0009,0.012192);(135.046677,0.10888);(135.981094,0.025868);(136.015808,1.020418);(137.022552,0.059794);(137.878998,0.005513);(138.031219,0.040075);(138.233017,0.012086);(138.484589,0.006891);(138.916351,0.035092);(139.286453,0.012722);(139.394928,0.025656);(140.010391,0.020461);(141.015488,0.042619);(141.05661,0.015479);(142.051376,0.013464);(142.204147,0.025232);(143.033829,0.042513);(143.990875,0.006361);(144.200851,0.013252);(144.756821,0.015903);(145.461884,0.012828);(145.945587,0.004983);(146.396378,0.017281);(147.006714,0.158708);(147.043076,0.094674);(147.0793,0.006573);(148.011993,0.016963);(148.049973,0.022794);(148.916946,0.027459);(149.024719,0.570798);(150.027161,0.043997);(150.926392,0.012086);(151.039368,5.041023);(151.134094,0.010178);(151.259109,0.009754);(151.361328,0.010814);(151.859024,0.030745);(152.01506,0.012192);(152.04303,0.445167);(152.716156,0.006997);(153.120697,0.007315);(154.026138,0.398732);(154.361542,0.00933);(154.832169,0.005725);(155.02742,0.036152);(155.08519,0.014948);(161.023636,1.294791);(161.526215,0.017599);(161.947418,0.02131);(162.026108,0.093401);(162.205185,0.006573);(163.000992,0.035198);(163.041473,0.018129);(164.013474,0.113121);(165.013901,0.041771);(165.071167,0.044315);(166.133484,0.035516);(166.665741,0.005831);(167.036484,0.12457);(167.606323,0.011556);(168.05867,0.031487);(169.049652,0.234299);(171.405777,0.029049);(174.464783,0.006573);(175.741348,0.016115);(175.786102,0.010072);(176.654251,0.011238);(176.679489,0.02661);(177.010193,0.032865);(177.412018,0.017069);(177.476837,0.016009);(177.600433,0.013358);(177.825165,0.008799);(177.970963,0.02184);(177.994431,0.015267);(178.031021,0.024172);(178.060318,0.042831);(178.146988,0.016751);(178.183701,0.005831);(178.229034,0.02714);(178.256424,0.016009);(178.385513,0.017811);(178.406448,0.015903);(178.536194,0.032123);(178.571503,0.028307);(178.623474,0.034456);(178.645416,0.016645);(178.666351,0.045163);(178.719925,0.020143);(178.788071,0.048874);(178.80957,0.035092);(178.899017,0.107926);(178.952377,0.106229);(179.034424,100.0);(179.128952,0.046224);(179.180801,0.009966);(179.206894,0.064777);(179.259552,0.052161);(179.304901,0.027671);(179.352356,0.019613);(179.407593,0.013146);(179.442795,0.025762);(179.506577,0.016221);(179.571518,0.007951);(179.614716,0.013146);(179.673294,0.020037);(179.717285,0.011238);(179.759521,0.037424);(179.810211,0.009436);(179.833679,0.030957);(179.909424,0.022582);(179.961945,0.039757);(180.038086,7.930847);(180.095154,0.017069);(180.142151,0.009542);(180.218048,0.006785);(180.319824,0.028837);(180.345871,0.025868);(180.378647,0.012934);(180.464508,0.015373);(180.655502,0.026398);(180.730713,0.013676);(180.918686,0.01357);(181.007324,0.023006);(181.039032,0.240554);(181.066376,0.031275);(181.105133,0.005619);(181.211365,0.042619);(181.263565,0.015585);(181.288208,0.018977);(181.321609,0.024808);(181.350204,0.026186);(181.387314,0.039226);(181.442978,0.019507);(181.505035,0.01516);(181.528763,0.034774);(181.550552,0.0229);(181.574432,0.015479);(181.672363,0.01357);(181.907578,0.011344);(182.018982,0.085132);(182.258209,0.009542);(182.32399,0.021522);(182.482269,0.013888);(182.541809,0.013252);(182.743576,0.004241);(182.832703,0.009118);(183.051178,0.005831);(183.127396,0.011238);(183.215637,0.006255);(183.362427,0.008693);(183.820694,0.022158);(184.050125,0.017705);(184.180511,0.004135);(185.494949,0.009436);(186.290482,0.016857);(188.028885,0.005831);(188.165161,0.01198);(188.303543,0.018341);(188.384705,0.005513);(188.508804,0.017917);(189.744339,0.01092);(190.283737,0.00933);(192.495132,0.006255);(192.776596,0.007421);(192.937637,0.007951);(192.965088,0.018341);(193.047806,0.07453);(193.091232,0.008799);(193.192108,0.010814);(193.903976,0.005725);(194.048721,0.015479);(195.49559,0.008163);(195.887634,0.004771);(196.33699,0.012934);(196.758392,0.006785);(197.044968,3.598762);(197.151001,0.019613);(197.2771,0.004453);(197.334747,0.009224);(197.394165,0.028413);(197.674301,0.015797);(198.049026,0.27925);(198.16922,0.015585);(198.670898,0.010708);(199.051178,0.032441);(199.64119,0.016857);(199.71431,0.004877);(200.554047,0.010496);(201.23761,0.036576);(203.066711,0.034244);(205.050812,0.012086);(206.514557,0.015797);(212.072998,0.01145);(212.21315,0.008693);(214.056107,0.019825);(223.104462,0.02131);(225.055191,0.018659);(233.116226,0.015797);(234.277344,0.018023);(234.881439,0.010814);(235.098557,0.285717);(236.101852,0.01251);(240.214188,0.02555);(241.052887,0.027246);(248.539383,0.018447);(257.082581,1.130676);(258.085815,0.025444);(263.363953,0.006997);(266.553375,0.025126);(267.7966,0.012192);(268.48819,0.014312);(271.096375,0.011026);(276.594818,0.025444);(279.094482,0.018023);(280.205505,0.021522);(281.085907,0.011556);(287.090759,0.028943);(298.454071,0.014418);(298.725494,0.016751);(298.886322,0.007315);(299.035614,0.053115);(299.092651,4.311729);(299.363617,0.015054);(299.790527,0.009436);(300.032837,0.017811);(300.09729,0.445697);(310.454712,0.005725);(316.026276,0.022264);(316.261078,0.009542);(355.146606,0.139413);(356.152161,0.019189);(440.361877,0.012828);(467.304291,0.011026);(631.529602,0.007527);(943.136597,0.019613);(1042.646973,0.018553);(1156.540649,0.021522);(1373.775391,0.022052);(1417.934937,0.030851);(1420.312012,0.005195);(1421.357178,0.028201);(1552.376709,0.005937);(1555.988525,0.006997);(1624.125854,0.022052);(1631.463867,0.034774);(1642.630249,0.016115);(1682.770508,0.025762);(1683.052002,0.042831);(1730.595947,0.024384);(1731.024292,0.019189);(1788.17749,0.02184);(1796.918091,0.02343);(1841.926392,0.018553);(1864.386475,0.028095);(1934.098755,0.045375);(1973.927612,0.028413);(1980.039551,0.017705);(2003.186035,0.016115)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(179.031,20.62);(180.035,1.2);(197.042,1.5);(235.093,1.7);(299.086,100.0);(300.09,14.01);(355.148,16.72);(356.151,3.2)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(179.031,100.0);(180.035,6.31);(197.041,6.71);(235.093,2.2);(257.076,4.1);(299.086,46.45);(300.089,7.01);(355.148,1.9)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(179.0346,13.38);(180.0379,1.21);(235.0982,1.45);(299.0935,100.0);(300.0966,17.56);(301.099,2.29);(355.1555,94.62);(356.1586,19.92);(357.161,3.14)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(179.031,100.0);(180.035,6.91);(197.042,6.51);(257.076,3.61);(299.087,3.41)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(151.0376,3.51);(179.0346,100.0);(180.0376,10.89);(181.0392,1.16);(197.0452,3.95);(257.0821,1.05)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(121.0237,1.34);(123.0396,1.2);(136.0128,1.54);(149.022,1.12);(151.0379,9.06);(161.0228,2.79);(179.0348,100.0);(180.038,8.85);(197.0457,2.94)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(179.0349,100.0);(180.038,13.34);(181.0395,1.49);(197.0456,4.86);(257.0825,2.19);(299.0926,1.45)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(179.0346,100.0);(180.0378,10.66);(181.0394,1.28);(197.0453,3.6);(235.0979,1.55);(257.0822,1.95);(299.0926,40.53);(300.0957,6.85);(301.0988,1.06);(355.1538,3.1)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(179.0338,21.22);(235.0967,7.57);(299.0914,100.0);(300.0941,2.21);(356.1574,1.5)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(179.0337,19.7);(235.0965,7.85);(299.0912,100.0);(355.1534,1.61);(356.157,5.55)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(179.0337,24.08);(235.0965,7.31);(299.0912,100.0);(300.0941,2.63)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(179.0337,26.23);(235.0965,7.08);(299.0912,100.0);(300.0943,1.5)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(119.0498,13.58);(120.0532,1.32);(145.0294,1.03);(165.0921,1.25);(189.0921,1.55);(218.0584,2.8);(233.082,43.76);(234.0852,6.84);(251.0922,1.2);(295.0607,1.83);(338.1149,1.16);(353.139,100.0);(354.142,31.78);(355.1451,3.56)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(117.0343,3.63);(119.0502,100.0);(120.0534,9.63);(121.0295,2.23);(131.0141,15.05);(132.0198,2.31);(133.0662,8.22);(134.0695,1.07);(135.0092,4.51);(137.025,1.48);(143.0507,2.17);(145.0304,5.16);(147.0462,2.29);(148.0176,1.27);(149.0251,4.83);(149.9967,3.45);(155.0509,1.01);(157.0669,8.8);(158.0384,1.36);(159.0461,10.49);(160.0175,1.7);(161.0255,4.25);(162.0691,3.58);(163.0047,18.81);(164.0089,1.97);(165.093,3.41);(171.0459,1.11);(173.0619,4.04);(174.0333,1.1);(175.0048,45.4);(176.0094,5.35);(177.0203,4.55);(185.0621,1.09);(187.0413,5.45);(188.0129,1.56);(189.0569,12.72);(190.0639,4.82);(191.0357,2.29);(193.0152,1.14);(199.0419,1.02);(201.0562,1.22);(203.0363,11.36);(204.0403,1.64);(217.0521,6.24);(218.0574,1.55);(219.0668,1.13);(225.0569,1.69);(231.0674,1.2);(239.0726,1.7);(241.0513,1.19);(253.0516,1.32);(267.0671,5.75);(268.0708,1.08);(269.0456,1.33);(283.0619,1.46);(295.0621,4.65);(337.1081,1.21)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(119.0503,23.92);(233.0817,68.27);(234.0848,6.81);(295.0605,2.9);(353.1389,100.0);(354.1419,15.42);(355.1446,2.1)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(233.0833,2.1);(353.1402,100.0);(354.1429,43.42);(355.1466,4.61)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(117.0342,2.03);(119.0499,100.0);(120.0532,9.61);(121.0292,1.26);(131.0136,3.73);(133.0658,9.45);(134.0695,1.11);(135.0086,1.09);(145.0295,4.28);(147.0451,1.45);(149.0245,1.88);(149.996,4.73);(157.0661,6.97);(159.0454,5.58);(161.0246,2.14);(162.0687,4.5);(163.004,16.28);(164.0085,1.91);(165.0924,11.07);(166.096,1.75);(173.0611,3.55);(174.0678,1.35);(175.004,34.68);(176.0083,4.38);(177.0192,3.38);(187.0404,1.24);(189.0561,8.24);(190.0638,13.55);(191.068,2.11);(201.0556,1.31);(203.0353,11.84);(204.0408,2.39);(207.1033,1.03);(217.0511,6.34);(218.0585,7.51);(219.0653,2.44);(231.0663,1.59);(232.0742,3.38);(233.0819,8.97);(234.0855,1.48);(241.0513,1.45);(247.0975,1.96);(267.0664,4.02);(269.0456,1.94);(283.0609,5.49);(284.0645,1.12);(295.0609,16.3);(296.0645,3.59);(323.0919,3.19);(337.1076,1.53)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(117.0338,1.13);(119.0497,100.0);(120.0531,9.7);(133.0658,9.15);(145.0297,6.51);(149.9959,3.57);(157.0663,2.77);(159.0819,3.62);(162.0688,1.76);(163.004,9.02);(164.0099,1.19);(165.0925,18.81);(166.0958,2.58);(173.0613,3.79);(174.0686,2.28);(175.0042,13.88);(176.0087,1.41);(177.0196,1.65);(189.0928,16.11);(190.0641,17.27);(191.0682,2.54);(201.0565,1.91);(203.0357,5.01);(204.0793,2.6);(205.0872,2.22);(207.1034,2.88);(217.0509,2.86);(218.0588,26.33);(219.0639,5.64);(231.0665,1.38);(232.0746,5.88);(233.0824,91.8);(234.0857,15.19);(235.088,1.41);(247.0979,7.56);(248.1009,1.5);(249.1137,3.23);(251.0929,2.2);(267.0669,1.2);(269.0454,1.17);(270.0529,3.23);(277.1233,1.65);(283.0611,8.91);(284.0641,1.61);(295.0609,28.44);(296.0643,6.82);(309.1491,2.35);(310.1209,2.55);(311.1281,4.15);(323.0917,3.93);(337.107,1.25);(338.1143,1.86);(353.1385,38.7);(354.1416,10.55);(355.1453,1.21)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(179.031,20.52);(180.035,1.1);(197.042,1.4);(235.093,1.6);(299.086,100.0);(300.09,13.91);(355.148,16.62);(356.151,3.1)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(179.031,100.0);(180.035,6.21);(197.041,6.61);(235.093,2.1);(257.076,4.0);(299.086,46.35);(300.089,6.91);(355.148,1.8)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.05477522,0.4653183957);(57.07042529,0.8196448727);(69.07042529,2.283401902);(95.04968984,0.5702838476);(107.0496898,3.920221836);(109.0653399,1.271196366);(119.0496898,2.443450702);(121.0653399,0.5074695628);(147.0446045,2.370035657);(207.1021193,4.971609031);(209.1177694,1.52737747);(233.0813839,0.8121774412);(235.097034,2.45314413);(247.097034,1.944192539);(249.112684,2.042399644);(261.112684,1.257459544);(285.0762985,1.126816848);(287.0919486,0.5753327516);(293.0813839,0.4773548663);(297.0762985,0.6556930333);(299.0919486,3.074955854);(311.0919486,3.939379103);(313.1075986,3.863294799);(315.1232487,0.9131506263);(323.1283341,2.205170192);(325.1439842,1.061014193);(337.1439842,2.176611929);(337.1439842,7.900071132);(339.1232487,0.5689137204);(339.1232487,0.4222241314);(355.1545488,41.38063388)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(57.07042529,1.424010198);(67.05477522,1.242049437);(69.07042529,10.56727462);(107.0496898,5.607907679);(109.0653399,1.375151711);(119.0496898,4.173874684);(147.0446045,9.323036625);(179.0344337,3.188376992);(207.1021193,1.493737512);(217.0864693,1.68250459);(231.0657338,2.666563512);(233.0813839,1.80927087);(235.097034,6.685450621);(237.112684,1.60768864);(247.097034,3.440736501);(249.112684,1.384677284);(259.097034,1.129225275);(261.112684,2.281178117);(281.0813839,2.464658609);(297.0762985,2.002813506);(299.0919486,8.370155314);(311.0919486,1.858623519);(311.1283341,1.293794936);(313.1075986,1.280922598);(313.1439842,1.069256481);(315.1232487,1.563915088);(323.1283341,1.413274841);(325.1439842,1.779439889);(337.1439842,1.738556051);(337.1439842,3.94028031);(355.1545488,10.14159399)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(51.0234751,1.626782789);(53.03912516,2.945534527);(57.03403978,1.748149812);(57.07042529,1.605250122);(67.05477522,6.233489784);(69.07042529,4.958296301);(77.03912516,4.048610082);(79.01838972,1.353388742);(83.08607535,1.473588457);(89.03912516,3.082292021);(107.0496898,6.517372428);(119.0496898,11.25016921);(147.0446045,2.90155242);(149.0602545,1.865467205);(153.0551691,3.772846494);(163.0759046,6.386385266);(165.0915547,2.743239247);(167.0344337,1.445172713);(175.0759046,3.907515155);(177.0915547,1.420337285);(179.0344337,3.582148016);(189.0915547,3.983749467);(191.0708192,5.021306512);(193.0864693,1.618769472);(207.1021193,3.409452098);(217.0864693,2.681885214);(229.0864693,1.405384845);(259.097034,1.618084998);(281.0813839,2.210337528);(309.112684,1.460491922);(325.1439842,1.722949868)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(55.01838972,0.2231462306);(81.07042529,0.4895079874);(117.0340398,0.3466415126);(119.0496898,5.243226284);(145.0289544,0.9296620035);(147.0446045,0.7895479952);(165.0915547,0.3321898167);(177.0915547,0.2212765301);(191.0708192,1.100705257);(203.0708192,0.3162469016);(205.0864693,0.690105141);(207.1021193,10.55477899);(215.0708192,0.406391212);(219.0657338,0.5333569895);(229.0500838,0.2425904771);(233.0813839,2.336004405);(235.097034,4.86271401);(247.097034,0.2481780981);(285.0762985,0.9528264274);(309.112684,0.2477641051);(311.0919486,0.2519696741);(311.1283341,0.2957855064);(313.1075986,0.3231191537);(321.112684,0.234252738);(321.112684,0.9647021636);(323.1283341,0.4158972387);(323.1283341,0.8501158986);(335.1283341,0.5619809728);(335.1283341,3.449283155);(337.1075986,0.7344700427);(353.1388988,60.85156308)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(69.07042529,1.030479481);(105.0340398,0.8010563482);(117.0340398,0.8936189706);(119.0496898,7.162573517);(123.08099,0.8088710364);(129.0340398,0.9346637145);(139.0395191,0.8333253356);(145.0289544,7.512354961);(147.0446045,5.753972153);(149.0602545,1.308022141);(159.0446045,0.7812002571);(165.0915547,1.597774818);(175.0759046,2.390923858);(177.0915547,1.632078551);(189.0915547,0.8016201918);(191.0708192,10.10180169);(203.0708192,0.9054503327);(205.0864693,1.931424083);(207.1021193,18.27497326);(219.0657338,0.8591221684);(233.0813839,2.003066893);(235.097034,1.164463651);(245.0813839,0.8769002921);(247.097034,1.067742499);(269.0449984,1.247259303);(285.0762985,2.346755977);(321.112684,1.543884589);(323.1283341,1.421706472);(335.1283341,2.332027554);(337.1075986,3.372356239);(353.1388988,16.30852967)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,3.001640432);(55.01838972,5.457803881);(93.03403978,1.380815042);(105.0340398,2.262589524);(107.0496898,1.68598246);(109.0653399,2.301076315);(117.0340398,2.104326488);(119.0496898,3.002299297);(121.0653399,6.23789789);(123.08099,4.09378797);(129.0340398,1.524407868);(145.0289544,4.255241582);(147.0446045,5.071118531);(151.0759046,1.842215938);(159.0446045,12.00343775);(163.0759046,4.311344631);(165.0915547,3.655011743);(175.0759046,2.634172054);(177.0915547,1.694599986);(191.0708192,8.144654676);(201.0551691,2.004394039);(203.0708192,2.44528656);(219.0657338,2.981905827);(231.0657338,2.145333093);(245.0813839,1.442550852);(265.0864693,1.595486556);(269.0449984,2.672556597);(269.1177694,1.7119567);(321.112684,1.530245654);(335.1283341,1.889973376);(337.1075986,2.915886688)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(207.10267,6.86);(207.10267,6.86);(207.10267,6.86);(207.10267,6.86);(353.13945,100.0);(353.13945,100.0);(353.13945,100.0);(353.13945,100.0);(353.13945,100.0);(353.13945,100.0);(353.13945,100.0);(353.13945,100.0);(353.13945,100.0);(353.13945,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(107.05024,9.37);(107.05024,9.37);(107.05024,9.37);(107.05024,9.37);(109.06589,3.45);(109.06589,3.45);(109.06589,3.45);(117.03459,6.97);(117.03459,6.97);(119.05024,45.37);(119.05024,45.37);(119.05024,45.37);(119.05024,45.37);(145.0295,36.7);(145.0295,36.7);(145.0295,36.7);(147.04515,14.25);(147.04515,14.25);(191.07137,7.6);(191.07137,7.6);(191.07137,7.6);(191.07137,7.6);(201.05572,4.57);(203.07137,9.77);(203.07137,9.77);(203.07137,9.77);(203.07137,9.77);(205.08702,5.38);(205.08702,5.38);(205.08702,5.38);(205.08702,5.38);(205.08702,5.38);(207.10267,7.4);(207.10267,7.4);(207.10267,7.4);(207.10267,7.4);(233.08193,9.11);(233.08193,9.11);(233.08193,9.11);(233.08193,9.11);(235.09758,6.01);(235.09758,6.01);(235.09758,6.01);(235.09758,6.01);(245.08193,6.43);(245.08193,6.43);(245.08193,6.43);(245.08193,6.43);(247.09758,14.64);(247.09758,14.64);(247.09758,14.64);(247.09758,14.64);(247.09758,14.64);(247.09758,14.64);(247.09758,14.64);(299.12888,4.93);(299.12888,4.93);(321.11323,19.1);(321.11323,19.1);(321.11323,19.1);(321.11323,19.1);(321.11323,19.1);(321.11323,19.1);(323.12888,6.01);(323.12888,6.01);(323.12888,6.01);(323.12888,6.01);(323.12888,6.01);(325.14453,13.47);(325.14453,13.47);(325.14453,13.47);(325.14453,13.47);(335.12888,6.99);(335.12888,6.99);(335.12888,6.99);(335.12888,6.99);(351.1238,5.09);(351.1238,5.09);(353.13945,100.0);(353.13945,100.0);(353.13945,100.0);(353.13945,100.0);(353.13945,100.0);(353.13945,100.0);(353.13945,100.0);(353.13945,100.0);(353.13945,100.0);(353.13945,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,6.99);(93.03459,9.04);(93.07097,5.15);(97.0295,6.53);(101.03967,9.4);(107.05024,6.56);(107.05024,6.56);(107.05024,6.56);(107.05024,6.56);(109.06589,9.2);(109.06589,9.2);(109.06589,9.2);(111.08154,5.23);(117.03459,15.24);(117.03459,15.24);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(123.08154,4.86);(123.08154,4.86);(125.09719,6.68);(125.09719,6.68);(159.04515,8.2);(175.07645,6.52);(179.10775,5.8);(187.04007,6.79);(189.05572,9.61);(189.05572,9.61);(191.07137,33.45);(191.07137,33.45);(191.07137,33.45);(191.07137,33.45);(203.07137,25.18);(203.07137,25.18);(203.07137,25.18);(203.07137,25.18);(205.08702,12.11);(205.08702,12.11);(205.08702,12.11);(205.08702,12.11);(205.08702,12.11);(215.07137,5.27);(215.07137,5.27);(233.08193,4.58);(233.08193,4.58);(233.08193,4.58);(233.08193,4.58);(245.08193,5.78);(245.08193,5.78);(245.08193,5.78);(245.08193,5.78);(269.11832,5.06);(297.11323,4.83);(297.11323,4.83);(299.12888,11.05);(299.12888,11.05);(321.11323,4.81);(321.11323,4.81);(321.11323,4.81);(321.11323,4.81);(321.11323,4.81);(321.11323,4.81);(323.12888,5.16);(323.12888,5.16);(323.12888,5.16);(323.12888,5.16);(323.12888,5.16);(335.12888,7.68);(335.12888,7.68);(335.12888,7.68);(335.12888,7.68);(351.1238,66.99);(351.1238,66.99)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(147.04406,15.49);(147.04406,15.49);(147.04406,15.49);(147.04406,15.49);(147.04406,15.49);(149.05971,4.33);(149.05971,4.33);(149.05971,4.33);(179.03389,4.83);(235.09649,4.75);(235.09649,4.75);(235.09649,4.75);(235.09649,4.75);(235.09649,4.75);(299.0914,83.99);(299.0914,83.99);(299.0914,83.99);(299.0914,83.99);(299.0914,83.99);(299.0914,83.99);(299.0914,83.99);(299.0914,83.99);(299.0914,83.99);(299.0914,83.99);(355.154,100.0);(355.154,100.0);(355.154,100.0);(355.154,100.0);(355.154,100.0);(355.154,100.0);(355.154,100.0);(355.154,100.0);(355.154,100.0);(355.154,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(91.05423,9.36);(91.05423,9.36);(91.05423,9.36);(105.03349,8.67);(105.03349,8.67);(105.03349,8.67);(119.04914,13.16);(119.04914,13.16);(119.04914,13.16);(145.02841,9.38);(145.02841,9.38);(145.02841,9.38);(147.04406,76.03);(147.04406,76.03);(147.04406,76.03);(147.04406,76.03);(147.04406,76.03);(151.03897,38.66);(153.05462,26.49);(177.01824,35.42);(179.03389,100.0);(181.04954,20.99);(235.09649,24.66);(235.09649,24.66);(235.09649,24.66);(235.09649,24.66);(235.09649,24.66);(245.08084,8.09);(245.08084,8.09);(245.08084,8.09);(271.09649,8.34);(271.09649,8.34);(271.09649,8.34);(271.09649,8.34);(297.07575,19.64);(297.07575,19.64);(297.07575,19.64);(297.07575,19.64);(297.07575,19.64);(297.07575,19.64);(297.07575,19.64);(299.0914,73.8);(299.0914,73.8);(299.0914,73.8);(299.0914,73.8);(299.0914,73.8);(299.0914,73.8);(299.0914,73.8);(299.0914,73.8);(299.0914,73.8);(299.0914,73.8);(327.15909,7.88);(327.15909,7.88);(327.15909,7.88);(355.154,22.09);(355.154,22.09);(355.154,22.09);(355.154,22.09);(355.154,22.09);(355.154,22.09);(355.154,22.09);(355.154,22.09);(355.154,22.09);(355.154,22.09)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(81.06988,25.26);(91.05423,8.75);(91.05423,8.75);(91.05423,8.75);(103.05423,16.82);(107.04914,16.61);(107.04914,16.61);(109.06479,7.46);(109.06479,7.46);(109.06479,7.46);(109.06479,7.46);(109.06479,7.46);(117.03349,13.54);(119.04914,39.87);(119.04914,39.87);(119.04914,39.87);(121.06479,20.09);(121.06479,20.09);(121.06479,20.09);(121.06479,20.09);(145.02841,18.93);(145.02841,18.93);(145.02841,18.93);(147.04406,20.7);(147.04406,20.7);(147.04406,20.7);(147.04406,20.7);(147.04406,20.7);(151.03897,7.59);(165.01824,16.67);(167.03389,15.62);(169.04954,18.95);(177.01824,27.42);(179.03389,93.61);(181.04954,100.0);(193.04954,18.97);(193.04954,18.97);(195.06519,9.78);(207.10157,14.84);(207.10157,14.84);(207.10157,14.84);(221.08084,9.49);(221.08084,9.49);(237.11214,17.85);(237.11214,17.85);(237.11214,17.85);(237.11214,17.85);(237.11214,17.85);(237.11214,17.85);(245.08084,17.85);(245.08084,17.85);(245.08084,17.85);(247.09649,13.74);(247.09649,13.74);(247.09649,13.74);(269.08084,14.54);(269.08084,14.54);(269.08084,14.54);(269.08084,14.54);(271.09649,7.88);(271.09649,7.88);(271.09649,7.88);(271.09649,7.88);(279.06519,14.0);(279.06519,14.0);(279.06519,14.0);(281.08084,10.23);(281.08084,10.23);(281.08084,10.23);(327.15909,21.65);(327.15909,21.65);(327.15909,21.65);(355.154,10.65);(355.154,10.65);(355.154,10.65);(355.154,10.65);(355.154,10.65);(355.154,10.65);(355.154,10.65);(355.154,10.65);(355.154,10.65);(355.154,10.65)

Food Sources

	Name	Group
	Beer	Beverages, Alcoholic	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
Xanthohumol	6-Prenylnaringenin	human	plasma	gut microbiota metabolite	Not Available	Not Available	Not Available	C₂₀H₂₀O₅	340.131073744	Publications
Xanthohumol	8-Prenylnaringenin	human	plasma	host-gut microbiota co-metabolite	Not Available	Not Available	Not Available	C₂₀H₂₀O₅	340.131073744	Publications
Xanthohumol	Isoxanthohumol	human	plasma (major)	Not Available	Not Available	Not Available	Not Available	C₂₁H₂₂O₅	354.146723808	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Xanthohumol