PhytoHub: Showing entry for Urolithin A-3,8-diglucuronide

Urolithin A-3,8-diglucuronide

Identification

PhytoHub ID

PHUB001999

Name

Urolithin A-3,8-diglucuronide

Systematic Name

Urolithin-3,8-diglucuronide

Synonyms

(2S,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxobenzo[c]chromen
3,8-dihydroxy-urolithin-diglucuronide
urolithin A-diglucuronide

CAS Number

Not Available

Average Mass

580.451

Monoisotopic Mass

580.106434693

Chemical Formula

C₂₅H₂₄O₁₆

IUPAC Name

(2S,3S,4S,5R,6S)-6-[(3-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-6-oxo-6H-benzo[c]chromen-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

InChI Key

SXMJSEFKPOZNAT-ILJCXFEASA-N

InChI Identifier

InChI=1S/C25H24O16/c26-13-15(28)19(21(32)33)40-24(17(13)30)37-7-1-3-9-10-4-2-8(6-12(10)39-23(36)11(9)5-7)38-25-18(31)14(27)16(29)20(41-25)22(34)35/h1-6,13-20,24-31H,(H,32,33)(H,34,35)/t13-,14-,15-,16-,17+,18+,19-,20-,24+,25+/m0/s1

SMILES

O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C=C2)C2=C(C=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C2)C(=O)O3)O[C@@H]([C@H]1O)C(O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 2.25e+00 g/l
LogS (ALOGPS): -2.41
LogP (ALOGPS): -0.41
Hydrogen Acceptors: 15
Hydrogen Donors: 8
Rotatable Bond Count: 6
Polar Surface Area: 259.2
Refractivity: 124.92449999999998
Polarizability: 53.13748186261595
Formal Charge: 0
Physiological Charge: -2
pKa (strongest basic): -3.731998649688452
pKa (strongest acidic): 2.821107768201382
Number of Rings: 5
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: Yes

External Links

No external links

Taxonomy as Metabolite

Family: (Poly)phenol metabolites
Class: Ellagitannin metabolites
Sub-class: Urolithins (and ellagic acid metabolites)

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Organooxygen compounds
Super-class: Organic oxygen compounds
Sub-class: Carbohydrates and carbohydrate conjugates
Direct Parent Name: Phenolic glycosides
Alternative Parent Names: ["1-benzopyrans", "2-benzopyrans", "Acetals", "Benzenoids", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acids", "Coumarins and derivatives", "Dicarboxylic acids and derivatives", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Isocoumarins and derivatives", "Lactones", "Monosaccharides", "O-glucuronides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Pyranones and derivatives", "Secondary alcohols"]
External Descriptor Annotations: Not Available
Substituent Names: ["1-benzopyran", "1-o-glucuronide", "2-benzopyran", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Coumarin", "Dicarboxylic acid or derivatives", "Glucuronic acid or derivatives", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxy acid", "Isocoumarin", "Lactone", "Monosaccharide", "O-glucuronide", "O-glycosyl compound", "Organic oxide", "Organoheterocyclic compound", "Oxacycle", "Oxane", "Phenolic glycoside", "Polyol", "Pyran", "Pyranone", "Secondary alcohol"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(58.00492882,0.9661040913);(59.01275342,1.816308242);(60.02057802,1.568703438);(89.02331672,1.511665646);(90.03114132,0.9694097756);(133.0131449,1.163796388);(177.0393574,2.583691431);(401.0503122,1.122683467);(403.0659614,1.222117743);(404.073786,3.246175804);(405.0816106,0.9416357275);(415.0659614,1.07343254);(431.0608755,1.035038581);(432.0687001,1.299170804);(445.0765247,1.84750924);(446.0843493,1.585212823);(460.0636142,1.177399872);(461.0714388,1.909465703);(462.0792634,1.390432275);(474.0792634,1.190225671);(475.087088,1.863192841);(476.0949126,1.349393848);(490.0741775,1.130296748);(491.0820021,2.105805188);(492.0898267,1.415843139);(505.0976513,1.082064494);(519.0769162,0.927258093);(535.1082146,1.644527066);(549.0874795,0.9727334514);(562.0953041,3.08056746);(563.1031287,3.165850358)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7680971368);(59.01275342,0.9044958936);(60.02057802,0.7744428426);(73.04679982,1.390586119);(87.00766752,0.9102696369);(89.02331672,1.176979338);(90.03114132,0.7547801847);(103.0025816,1.008142041);(117.036628,0.7659879682);(131.0522772,1.617649945);(161.0628405,1.044978958);(177.0393574,1.147184491);(205.0526687,0.7476861259);(206.0604933,0.9413616383);(249.0788812,1.800515807);(404.073786,1.521215949);(445.0765247,1.412241302);(446.0843493,0.8220755828);(461.0714388,0.9078006362);(476.1133098,0.8939319523);(546.1187872,0.7218461932);(547.1266118,1.279141771);(548.1344364,1.159652433);(562.1137013,0.7340493298);(563.1215259,1.178241496);(564.1293505,1.440571753);(577.1371751,0.7469880355);(607.1477384,1.143886476);(634.1348279,1.406647524);(635.1426525,1.700555524);(637.1219174,1.421345927)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7680971368);(59.01275342,0.9044958936);(60.02057802,0.7744428426);(73.04679982,1.390586119);(87.00766752,0.9102696369);(89.02331672,1.176979338);(90.03114132,0.7547801847);(103.0025816,1.008142041);(117.036628,0.7659879682);(131.0522772,1.617649945);(161.0628405,1.044978958);(177.0393574,1.147184491);(205.0526687,0.7476861259);(206.0604933,0.9413616383);(249.0788812,1.800515807);(404.073786,1.521215949);(445.0765247,1.412241302);(446.0843493,0.8220755828);(461.0714388,0.9078006362);(476.1133098,0.8939319523);(546.1187872,0.7218461932);(547.1266118,1.279141771);(548.1344364,1.159652433);(562.1137013,0.7340493298);(563.1215259,1.178241496);(564.1293505,1.440571753);(577.1371751,0.7469880355);(607.1477384,1.143886476);(634.1348279,1.406647524);(635.1426525,1.700555524);(637.1219174,1.421345927)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,1.610649736);(87.00766752,0.7387253402);(89.02331672,1.363239165);(89.04171392,0.9110617848);(90.03114132,0.8742259748);(131.0522772,1.756630268);(132.0601018,1.258031746);(147.0287941,0.80599845);(161.0628405,1.210349406);(162.0706651,0.7761804808);(177.0393574,1.328729211);(249.0788812,2.289978163);(404.073786,1.411567928);(415.0659614,0.7823996417);(476.1133098,1.035398846);(517.1160485,1.252873088);(518.1238731,1.212392775);(533.1109626,1.062570895);(534.1187872,0.8559556603);(546.1187872,0.9522723992);(547.1266118,1.490692209);(548.1344364,1.079610725);(562.1137013,0.7641126442);(563.1215259,1.558414675);(564.1293505,1.132432286);(577.1371751,0.8652006991);(607.1477384,1.324909278);(634.1348279,1.956148582);(635.1426525,2.063423066);(636.1455449,0.7724180778);(637.1219174,1.646277359)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6592119248);(59.01275342,1.089633378);(73.04679982,1.46941008);(87.00766752,0.842489615);(88.01549212,0.7734864668);(89.02331672,1.243695216);(89.04171392,1.059847127);(90.03114132,0.7975641328);(131.0522772,0.9599229627);(132.0601018,0.8214423635);(147.0287941,0.735319555);(161.0628405,1.104212529);(162.0706651,0.7081163565);(177.0393574,1.212211478);(249.0788812,1.902576216);(404.073786,1.607444529);(445.0765247,0.6583328659);(475.087088,0.8988984324);(476.1133098,0.9446035769);(491.0820021,0.8369547699);(533.1109626,0.6682929154);(547.1266118,0.6799858806);(563.1215259,0.734564124);(577.1371751,1.135313833);(578.1449997,1.420079954);(607.1477384,1.214372178);(634.1348279,1.882601317);(635.1377189,0.7044471568);(635.1426525,1.98659045);(636.1455449,0.7436566943);(637.1219174,1.501913477)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7609978533);(59.01275342,0.8961359188);(60.02057802,0.7672849078);(73.04679982,1.377733363);(87.00766752,0.9018562971);(89.02331672,1.166100883);(90.03114132,0.7478039857);(103.0025816,0.9988240974);(117.036628,0.7590308399);(131.0522772,1.602698509);(161.0628405,1.035320542);(177.0393574,1.13658142);(205.0526687,0.7407754951);(206.0604933,0.9326609248);(249.0788812,1.783874198);(404.073786,1.507155822);(445.0765247,1.399188394);(446.0843493,0.8144773934);(461.0714388,0.8994101166);(476.1133098,0.8856696167);(546.1187872,0.7151743928);(547.1266118,1.267319061);(548.1344364,1.148934125);(562.1137013,0.7272647397);(563.1215259,1.167351376);(564.1293505,1.427256995);(577.1371751,0.7400838569);(607.1477384,1.133313888);(634.1348279,1.393646318);(635.1426525,1.684837818);(637.1219174,1.408208868)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,1.596357991);(87.00766752,0.7321704242);(89.02331672,1.351142764);(89.04171392,0.9029776795);(90.03114132,0.8664687239);(131.0522772,1.741043197);(132.0601018,1.246868879);(147.0287941,0.798846601);(161.0628405,1.199609638);(162.0706651,0.7692932149);(177.0393574,1.316939026);(249.0788812,2.269658548);(404.073786,1.399042692);(415.0659614,0.7754571914);(476.1133098,1.026211463);(517.1160485,1.241755995);(518.1238731,1.201634876);(533.1109626,1.053142407);(534.1187872,0.848360527);(546.1187872,0.9438226206);(547.1266118,1.477464881);(548.1344364,1.070031038);(562.1137013,0.7573324596);(563.1215259,1.544586427);(564.1293505,1.122383898);(577.1371751,0.857523532);(607.1477384,1.313152988);(634.1348279,1.93879113);(635.1426525,2.045113738);(636.1455449,0.7655641967);(637.1219174,1.631669481)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.6844691097);(59.01275342,0.91444212);(73.04679982,1.748615246);(87.00766752,0.9167443648);(88.01549212,0.7999126661);(89.02331672,1.279042292);(89.04171392,0.9863389898);(90.03114132,0.7067313249);(117.036628,1.343216404);(147.0287941,0.808372146);(175.0421054,0.647491104);(177.0393574,1.332642369);(205.0526687,0.665858719);(219.0683179,0.6514559669);(249.0788812,2.091593523);(403.0659614,0.6435779304);(404.073786,1.767141068);(476.1133098,1.038448135);(517.1160485,0.6977954431);(533.1109626,0.7346865379);(535.1082146,1.487583156);(547.1266118,0.7475411769);(563.1215259,0.9756486923);(591.11644,0.8597931465);(607.1477384,0.6644055929);(621.1270033,0.7962935395);(634.1348279,2.254798273);(635.1377189,0.8437188579);(635.1426525,2.25991034);(636.1455449,0.8459707702);(637.1219174,1.333545038)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6646408096);(59.01275342,1.098664989);(73.04679982,1.481511284);(87.00766752,0.8494278678);(88.01549212,0.7798564499);(89.02331672,1.253937564);(89.04171392,1.068575409);(90.03114132,0.8041324055);(131.0522772,0.9678283281);(132.0601018,0.8282072834);(147.0287941,0.7413752178);(161.0628405,1.113306179);(162.0706651,0.7139479895);(177.0393574,1.222194544);(249.0788812,1.918244724);(404.073786,1.620682504);(445.0765247,0.6637545112);(475.087088,0.9063012353);(476.1133098,0.9523827807);(491.0820021,0.8438474409);(533.1109626,0.6737965859);(547.1266118,0.6855858475);(563.1215259,0.7406135655);(577.1371751,1.144663615);(578.1449997,1.431774904);(607.1477384,1.224373039);(634.1348279,1.898105322);(635.1377189,0.7102485725);(635.1426525,2.002950849);(636.1455449,0.7497810168);(637.1219174,1.51428236)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.6906977398);(59.01275342,0.9228112192);(73.04679982,1.764527545);(87.00766752,0.9250866866);(88.01549212,0.807191826);(89.02331672,1.290681504);(89.04171392,0.9953146187);(90.03114132,0.7131625399);(117.036628,1.355439597);(147.0287941,0.8157282866);(175.0421054,0.6533832363);(177.0393574,1.344769339);(205.0526687,0.6719179955);(219.0683179,0.6573841792);(249.0788812,2.110626906);(403.0659614,0.6494344531);(404.073786,1.783221951);(476.1133098,1.047897954);(517.1160485,0.7041453421);(533.1109626,0.7413721438);(535.1082146,1.501120079);(547.1266118,0.7543437592);(563.1215259,0.9845270401);(591.11644,0.8676172153);(607.1477384,0.6704516461);(621.1270033,0.8035397655);(634.1348279,2.27531681);(635.1377189,0.8513966516);(635.1426525,2.280475396);(636.1455449,0.8536690562);(637.1219174,1.345680222)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.324928839);(60.02057802,0.8346754916);(73.04679982,1.498739595);(87.00766752,0.9236943871);(89.02331672,1.268519448);(89.04171392,0.7206919916);(90.03114132,0.8134835615);(131.0522772,0.9601491136);(132.0601018,0.7008470327);(147.0287941,0.7499965782);(177.0393574,1.236407293);(203.091801,1.152592173);(204.0996256,0.9747684363);(233.1023643,1.00234996);(247.1180135,1.319132216);(404.073786,1.313490263);(517.1160485,0.883069618);(518.1238731,0.6654146091);(548.1528336,0.8617749613);(619.1661356,1.129004518);(620.1739602,0.8924032998);(635.1426525,0.703731114);(635.1610497,1.113096441);(636.1688743,1.095630652);(649.1766989,1.108640212);(650.1845235,0.7927446828);(679.1872622,1.095770116);(706.1743517,1.257620024);(707.1821763,1.344574309);(709.1614412,2.722404289);(710.1639894,1.221366818)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,0.8907496469);(73.04679982,1.55569338);(87.00766752,0.8577536742);(88.01549212,0.9027987568);(89.02331672,1.379832135);(89.04171392,0.8775178189);(103.0025816,1.041913869);(117.036628,1.576382976);(131.0522772,1.016970661);(161.0628405,1.079984788);(162.0706651,0.6925794386);(189.0577546,0.7287717421);(190.0655792,0.7090147782);(205.0526687,1.110548526);(206.0604933,0.9453039446);(219.0683179,1.222906404);(220.0761425,0.7135703928);(249.0788812,2.922005319);(473.089836,0.8025713467);(475.1054852,0.8736482926);(476.1133098,2.320567728);(477.1160801,0.7060327905);(517.1160485,1.482227274);(518.1238731,0.8840373942);(533.1109626,1.088138131);(607.1477384,1.182332969);(636.1688743,0.7970953747);(706.1743517,1.3407807);(707.1821763,1.439865592);(709.1614412,2.359503989);(710.1639894,1.058556913)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7724447276);(59.01275342,1.398231264);(73.04679982,1.398457127);(103.0025816,1.013848337);(117.036628,0.7702474128);(131.0522772,1.626806183);(159.0471913,0.7992552551);(160.0550159,0.9403425601);(161.0628405,2.309900443);(162.0706651,1.37774887);(189.0577546,0.7187864422);(205.0526687,1.195271683);(206.0604933,1.216879294);(219.0683179,0.9804596557);(249.0788812,2.843296669);(473.089836,0.7809528688);(475.1054852,0.8501152492);(476.1133098,2.258059712);(487.1054852,0.7465145653);(517.1160485,1.864823982);(518.1238731,1.214134908);(533.1109626,1.153342464);(547.1266118,0.7589805185);(591.11644,0.7455434235);(636.1688743,0.8889999542);(650.1845235,0.7148899502);(679.1872622,1.027226433);(706.1743517,1.068115022);(707.1821763,1.342651452);(709.1614412,2.540244947);(710.1639894,1.139643697)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8445925746);(73.04679982,1.529075756);(103.0025816,1.108543753);(117.036628,0.8408119954);(131.0522772,1.778753059);(161.0628405,1.149049289);(205.0526687,0.822148814);(206.0604933,1.035112633);(249.0788812,1.979830685);(473.089836,0.8538953929);(475.1054852,0.9295176748);(476.1133098,2.468966902);(487.1054852,0.8162404845);(503.1003993,0.786827787);(504.1082239,0.9876154953);(516.1082239,0.9221866125);(517.1160485,2.602980913);(518.1188621,0.8515984846);(518.1238731,1.539276639);(533.1109626,1.701450584);(591.11644,0.9707794346);(619.1661356,1.243035781);(620.1739602,1.356395988);(635.1426525,0.8727984629);(635.1610497,1.105521903);(636.1688743,1.820103522);(679.1872622,1.117949726);(706.1743517,1.007313293);(707.1821763,1.292704157);(709.1614412,2.777508789);(710.1639894,1.246088645)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7883032456);(59.01275342,0.7487305876);(73.04679982,1.427167865);(103.0025816,1.034662942);(117.036628,0.7857773908);(131.0522772,1.660204993);(132.0601018,0.689314019);(161.0628405,2.144937834);(162.0706651,1.375519227);(205.0526687,0.7673552882);(206.0604933,0.9661257662);(219.0683179,0.9759067404);(220.0761425,0.6946065514);(249.0788812,2.899236581);(475.1054852,0.8324590995);(476.1133098,2.227081712);(487.1054852,1.032935531);(504.1082239,0.7599193895);(517.1160485,1.286620914);(518.1238731,0.7489483627);(533.1109626,0.8268111594);(619.1661356,1.167379972);(620.1739602,1.058329197);(635.1426525,0.701930989);(635.1610497,1.075164947);(636.1688743,1.314543732);(679.1872622,1.043442038);(706.1743517,1.005475013);(707.1821763,1.280364683);(709.1614412,2.592396925);(710.1639894,1.163040918)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7730165251);(44.99710422,0.6201933158);(59.01275342,0.9520509212);(60.02057802,0.8151601648);(73.04679982,1.584409686);(87.00766752,0.8392145585);(88.01549212,0.7704796501);(89.02331672,1.238860531);(89.04171392,0.8937157862);(90.03114132,0.7944637176);(117.036628,1.21708025);(131.0522772,0.9958509556);(147.0287941,0.7324611066);(159.0471913,0.8042459246);(161.0628405,1.028956085);(175.0421054,1.087633713);(177.0393574,1.207499181);(278.1000171,0.6515323222);(321.118405,1.684073799);(404.073786,1.601195821);(445.0765247,0.6310129063);(461.0714388,0.6841360472);(548.1528336,0.841626029);(607.1477384,1.204157472);(635.1426525,0.6405049955);(706.1743517,1.365529966);(707.1769194,0.6276035696);(707.1821763,1.466443851);(708.1847452,0.674204034);(709.1614412,2.403057712);(710.1639894,1.078096653)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.362583618);(60.02057802,0.8130307889);(73.04679982,1.459874463);(87.00766752,0.8370223472);(88.01549212,0.7684669893);(89.02331672,1.235624357);(89.04171392,0.8138644884);(90.03114132,0.7923884053);(131.0522772,1.067386996);(132.0601018,0.7857328628);(147.0287941,0.7305477586);(175.0421054,0.680918287);(177.0393574,1.20434493);(203.091801,0.7278298156);(204.0996256,0.9237952497);(233.1023643,0.9763571435);(321.118405,1.679674632);(404.073786,1.597013149);(445.0765247,0.6502236327);(548.1528336,0.8394275184);(563.1215259,0.6458005391);(564.1293505,0.7079376202);(635.1426525,0.6830499402);(649.1766989,1.002775147);(650.1845235,1.254295202);(679.1872622,1.072340087);(706.1743517,1.115024417);(707.1821763,1.401617918);(708.1847452,0.6444000251);(709.1614412,2.651807234);(710.1639894,1.189694483)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.6406241973);(59.01275342,0.9370772651);(73.04679982,1.636604519);(87.00766752,0.8580206389);(88.01549212,0.7486728069);(89.02331672,1.197110914);(89.04171392,0.9231572537);(90.03114132,0.6614603658);(117.036628,1.257174236);(130.0444526,0.7385900262);(131.0522772,2.53231267);(132.0601018,1.329197009);(162.0706651,0.7286002845);(205.0526687,0.6232059289);(219.0683179,0.9668003669);(220.0761425,0.7400528753);(249.0788812,3.071399594);(473.089836,0.7173177446);(475.1054852,0.8818923428);(476.1133098,2.359330699);(477.1160801,0.7178264255);(477.1211344,0.6498533244);(487.1054852,0.8845444091);(607.1477384,1.243825747);(635.1610497,0.7068484503);(706.1743517,1.581434782);(707.1769194,0.7268343716);(707.1821763,1.592950885);(708.1847452,0.7323662016);(709.1614412,2.482221073);(710.1639894,1.113612136)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6981230396);(58.00492882,0.6502868899);(59.01275342,1.5558932);(60.02057802,0.6534023794);(73.04679982,1.556144531);(89.04171392,1.122406422);(117.0182308,0.6398692301);(131.0522772,1.016584062);(132.0601018,0.8699294082);(161.0628405,1.169390568);(162.0706651,0.7499141392);(219.0683179,0.9988344551);(220.0761425,0.8107629112);(249.0788812,3.161247713);(473.089836,0.7383015494);(475.1054852,0.9076904734);(476.1133098,2.428348558);(477.1160801,0.7388251109);(477.1211344,0.6688635824);(487.1054852,1.126284452);(547.1266118,0.8445617386);(563.1215259,0.6645083577);(619.1661356,0.6403585305);(649.1766989,1.068902224);(650.1845235,1.337008536);(679.1872622,1.14305456);(706.1743517,1.259750466);(707.1821763,1.574532181);(708.1847452,0.723898121);(709.1614412,2.826678204);(710.1639894,1.268147783)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7809883034);(59.01275342,0.741782854);(73.04679982,1.413924674);(103.0025816,1.025061942);(117.036628,0.7786153589);(131.0522772,1.644799369);(132.0601018,0.6827895983);(161.0628405,2.125034204);(162.0706651,1.362755301);(205.0526687,0.7602347295);(206.0604933,0.9571607465);(219.0683179,0.9668509596);(220.0761425,0.6881610537);(249.0788812,2.872333548);(475.1054852,0.8247344196);(476.1133098,2.20641584);(487.1054852,1.02335056);(504.1082239,0.752867831);(517.1160485,1.274681908);(518.1238731,0.7419986083);(533.1109626,0.8191388888);(619.1661356,1.156547444);(620.1739602,1.04850859);(635.1426525,0.6954175252);(635.1610497,1.065188114);(636.1688743,1.30234562);(679.1872622,1.033759573);(706.1743517,0.9961448575);(707.1821763,1.26848373);(709.1614412,2.568341165);(710.1639894,1.152248654)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7857357292);(59.01275342,1.041300699);(60.02057802,0.7928497997);(73.04679982,1.751436764);(89.04171392,0.9906977719);(117.0182308,0.7657301491);(131.0522772,1.910177467);(132.0601018,1.367996406);(161.0628405,1.316146149);(162.0706651,0.8440264818);(249.0788812,2.490145346);(475.1054852,0.9784242053);(476.1133098,2.394617256);(487.1054852,1.561318385);(503.1003993,0.7716494494);(589.1555723,1.084154281);(590.1633969,1.282922949);(605.1504864,0.8693986203);(606.158311,0.9386818462);(618.158311,0.9208132575);(619.1661356,1.441443838);(620.1739602,1.04394186);(635.1610497,1.385043108);(636.1688743,1.094885172);(649.1766989,0.8364218183);(679.1872622,1.280524031);(706.1743517,1.549794694);(707.1821763,1.66186486);(708.1847452,0.7640497059);(709.1614412,3.181419225);(710.1639894,1.427297148)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.6643635618);(59.01275342,0.7838260181);(73.04679982,1.697251543);(87.00766752,0.8989835251);(88.01549212,0.8253533078);(89.02331672,1.327092334);(89.04171392,0.9573663371);(90.03114132,0.8510455237);(103.0025816,0.613166474);(117.036628,1.303760859);(131.0522772,1.682512634);(132.0601018,0.7583015596);(147.0287941,0.7846270789);(159.0471913,0.6071729564);(162.0706651,0.6090392808);(175.0421054,0.6284717455);(177.0393574,1.293497425);(321.118405,1.980938667);(404.073786,1.37413964);(548.1528336,0.9015667408);(589.1555723,0.6060296734);(605.1504864,0.6341843287);(607.1477384,1.289917719);(619.1661356,0.6452135213);(635.1610497,0.6969161111);(706.1743517,1.640037403);(707.1769194,0.7537683935);(707.1821763,1.651980254);(708.1847452,0.7595052144);(709.1614412,2.574203785);(710.1639894,1.154878832)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(58.00492882,0.6900747211);(59.01275342,0.9907053979);(60.02057802,0.848256703);(73.04679982,1.523125957);(87.00766752,0.8732877356);(88.01549212,0.8017621026);(89.02331672,1.289159842);(89.04171392,1.098590987);(90.03114132,0.8267199537);(131.0522772,1.354251216);(147.0287941,0.762199958);(177.0393574,1.256525182);(233.1023643,0.8541992827);(234.1101889,1.065923574);(321.118405,1.924317181);(404.073786,1.334862388);(415.0659614,0.7398835246);(518.1238731,0.623443853);(547.1266118,0.8266416655);(548.1528336,0.8757971149);(563.1215259,0.6504086918);(605.1504864,0.6160573369);(619.1661356,0.6267712803);(649.1766989,1.046222051);(650.1845235,1.308639633);(679.1872622,1.118801009);(706.1743517,1.233020839);(707.1821763,1.541123455);(708.1847452,0.7085383118);(709.1614412,2.766701203);(710.1639894,1.24123998)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.6383531658);(58.00492882,0.6086625311);(59.01275342,0.7084491937);(73.04679982,1.630802708);(87.00766752,0.8637875588);(88.01549212,0.7930400268);(89.02331672,1.275135545);(89.04171392,0.9198846343);(90.03114132,0.8177263707);(117.036628,0.6548977432);(130.0444526,0.6473331165);(131.0522772,1.216124148);(132.0601018,0.7381620644);(147.0287941,0.7539082643);(161.0628405,1.28356763);(162.0706651,0.7224022318);(177.0393574,1.242855905);(321.118405,1.733385082);(403.0659614,0.60021702);(404.073786,1.648080357);(548.1528336,0.8662696394);(605.1504864,0.6093554751);(607.1477384,1.527353381);(619.1661356,0.6199528655);(635.1610497,0.6696312551);(706.1743517,1.61374983);(707.1769194,0.7416865095);(707.1821763,1.649216994);(708.1847452,0.7582347933);(709.1614412,2.473421527);(710.1639894,1.109664348)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,0.9882888003);(73.04679982,1.726045415);(89.02331672,1.262533361);(89.04171392,0.9736080564);(117.036628,1.325879161);(131.0522772,1.323590529);(132.0601018,1.132204976);(159.0471913,0.9363494605);(160.0550159,1.02288146);(161.0628405,1.435539269);(162.0706651,0.8025124854);(175.0421054,1.075749867);(176.04993,0.8234419909);(189.0577546,0.8629638781);(205.0526687,1.162782954);(219.0683179,1.047212973);(249.0788812,3.241971683);(473.089836,0.8904547716);(475.1054852,0.969314808);(476.1133098,2.574675279);(477.1160801,0.7833450194);(517.1160485,1.056409225);(547.1266118,1.30372888);(563.1215259,0.815667362);(607.1477384,1.311801172);(706.1743517,1.76234739);(707.1769194,0.8099826005);(707.1821763,1.780395512);(708.1847452,0.818544696);(709.1614412,2.617875151);(710.1639894,1.174471351)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7796461804);(59.01275342,1.737582233);(73.04679982,1.737862914);(89.04171392,1.253475147);(131.0522772,1.135295408);(132.0601018,0.9715151941);(161.0628405,1.305945854);(162.0706651,0.8374851725);(249.0788812,2.25016603);(473.089836,0.9704902648);(474.0976606,0.7561138693);(475.1054852,1.056438367);(476.1133098,2.806091194);(477.1160801,0.8537533175);(477.1211344,0.8139754388);(487.1054852,0.9276937791);(517.1160485,1.441864572);(518.1238731,1.057541481);(533.1109626,0.8626276736);(547.1266118,1.886370443);(563.1215259,1.354564006);(649.1766989,1.158614539);(650.1845235,1.77788795);(651.187048,0.7759889781);(679.1872622,1.28246912);(706.1743517,1.74374234);(707.1769194,0.8014316379);(707.1821763,1.867810351);(708.1847452,0.8587340544);(709.1614412,3.156762833);(710.1639894,1.416235419)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(58.00492882,0.683089098);(59.01275342,0.980676492);(60.02057802,0.8396698045);(73.04679982,1.507707361);(87.00766752,0.8644474481);(88.01549212,0.7936458687);(89.02331672,1.276109683);(89.04171392,1.087469955);(90.03114132,0.8183510716);(131.0522772,1.340542137);(147.0287941,0.7544842115);(177.0393574,1.243805384);(233.1023643,0.8455522275);(234.1101889,1.055133235);(321.118405,1.904837328);(404.073786,1.321349582);(415.0659614,0.7323936872);(518.1238731,0.6171327339);(547.1266118,0.8182735759);(548.1528336,0.8669314249);(563.1215259,0.6438246078);(605.1504864,0.6098209914);(619.1661356,0.6204264776);(649.1766989,1.035631151);(650.1845235,1.29539228);(679.1872622,1.107475391);(706.1743517,1.220538975);(707.1821763,1.52552267);(708.1847452,0.7013657819);(709.1614412,2.7386939);(710.1639894,1.228674914)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.349537161);(60.02057802,0.80513872);(73.04679982,1.445703499);(87.00766752,0.8288973929);(88.01549212,0.7610075001);(89.02331672,1.223630183);(89.04171392,0.8059643269);(90.03114132,0.7846967115);(131.0522772,1.05693693);(132.0601018,0.7781057742);(147.0287941,0.7234563504);(175.0421054,0.6743086307);(177.0393574,1.192654385);(203.091801,0.7207647903);(204.0996256,0.914827993);(233.1023643,0.9668796699);(321.118405,1.663370073);(404.073786,1.581510983);(445.0765247,0.6439119287);(548.1528336,0.8312792172);(563.1215259,0.6395317699);(564.1293505,0.701065688);(635.1426525,0.676419592);(649.1766989,0.9930412341);(650.1845235,1.242119791);(679.1872622,1.061930909);(706.1743517,1.104200904);(707.1821763,1.388012449);(708.1847452,0.6381448507);(709.1614412,2.62606621);(710.1639894,1.17814615)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.316311671);(60.02057802,0.8291755564);(73.04679982,1.488863936);(87.00766752,0.9176078788);(89.02331672,1.260160781);(89.04171392,0.7159431289);(90.03114132,0.8081232664);(131.0522772,0.9538223938);(132.0601018,0.6962289346);(147.0287941,0.7450546185);(177.0393574,1.228260222);(203.091801,1.144997386);(204.0996256,0.9683453853);(233.1023643,0.9957451658);(247.1180135,1.310602124);(404.073786,1.304835269);(517.1160485,0.8772507988);(518.1238731,0.6610299862);(548.1528336,0.8560964593);(619.1661356,1.121565157);(620.1739602,0.8865229781);(635.1426525,0.6990940118);(635.1610497,1.105761904);(636.1688743,1.088411202);(649.1766989,1.101335039);(650.1845235,0.7875210426);(679.1872622,1.088549748);(706.1743517,1.249333176);(707.1821763,1.335714493);(709.1614412,2.704465524);(710.1639894,1.213318854)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,0.8994288761);(73.04679982,1.570851645);(87.00766752,0.8661771204);(88.01549212,0.9115953893);(89.02331672,1.393276855);(89.04171392,0.8860681207);(103.0025816,1.052066002);(117.036628,1.591675186);(131.0522772,1.026879754);(161.0628405,1.090507875);(162.0706651,0.6993277496);(189.0577546,0.7358727014);(190.0655792,0.7159232308);(205.0526687,1.121369417);(206.0604933,0.9545147365);(219.0683179,1.234822081);(220.0761425,0.7205232342);(249.0788812,2.950476567);(473.089836,0.8103913899);(475.1054852,0.8821608907);(476.1133098,2.343178726);(477.1160801,0.7129121874);(517.1160485,1.496669705);(518.1238731,0.8926512209);(533.1109626,1.098740661);(607.1477384,1.193853309);(636.1688743,0.8048620614);(706.1743517,1.353844912);(707.1821763,1.453895262);(709.1614412,2.382494372);(710.1639894,1.068871212)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7627995271);(59.01275342,1.380772124);(73.04679982,1.380995167);(103.0025816,1.001188828);(117.036628,0.7607966465);(131.0522772,1.606492921);(159.0471913,0.7892752826);(160.0550159,0.9286008883);(161.0628405,2.281057664);(162.0706651,1.360545485);(189.0577546,0.7098112507);(205.0526687,1.180346816);(206.0604933,1.201684622);(219.0683179,0.9682170581);(249.0788812,2.80779359);(473.089836,0.7712014307);(475.1054852,0.8395002089);(476.1133098,2.229864247);(487.1054852,0.7371931441);(517.1160485,1.84153869);(518.1238731,1.198974503);(533.1109626,1.13894115);(547.1266118,0.7495034401);(591.11644,0.7362341286);(636.1688743,0.8778993765);(650.1845235,0.7059634126);(679.1872622,1.014399878);(706.1743517,1.054777908);(707.1821763,1.325886314);(709.1614412,2.50852595);(710.1639894,1.125413433)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7667980933);(44.99710422,0.6152042506);(59.01275342,0.9443922703);(60.02057802,0.808602714);(73.04679982,1.571664107);(87.00766752,0.8324636052);(88.01549212,0.7642816259);(89.02331672,1.228894677);(89.04171392,0.8865264048);(90.03114132,0.7880727566);(117.036628,1.207289605);(131.0522772,0.987839961);(147.0287941,0.7265689177);(159.0471913,0.7977762719);(161.0628405,1.02067878);(175.0421054,1.078884384);(177.0393574,1.19778561);(278.1000171,0.6462911545);(321.118405,1.670526485);(404.073786,1.588315208);(445.0765247,0.6259368043);(461.0714388,0.678632603);(548.1528336,0.8348556769);(607.1477384,1.194470783);(635.1426525,0.6353525356);(706.1743517,1.354545136);(707.1769194,0.6225548936);(707.1821763,1.454647232);(708.1847452,0.6687804866);(709.1614412,2.383726624);(710.1639894,1.069424043)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.6467351091);(59.01275342,0.9460160417);(73.04679982,1.652216084);(87.00766752,0.8662052946);(88.01549212,0.7558143941);(89.02331672,1.208530151);(89.04171392,0.9319632474);(90.03114132,0.6677700338);(117.036628,1.269166417);(130.0444526,0.7456354337);(131.0522772,2.556343071);(132.0601018,1.341876215);(162.0706651,0.7355503999);(205.0526687,0.629150688);(219.0683179,0.9760226721);(220.0761425,0.7471122369);(249.0788812,3.100697664);(473.089836,0.7241602359);(475.1054852,0.8903047107);(476.1133098,2.381836346);(477.1160801,0.7246737692);(477.1211344,0.6560522729);(487.1054852,0.892982075);(607.1477384,1.255690596);(635.1610497,0.7135910751);(706.1743517,1.596520083);(707.1769194,0.7337676421);(707.1821763,1.608146038);(708.1847452,0.7393522401);(709.1614412,2.505898971);(710.1639894,1.124234878)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7016463567);(58.00492882,0.6535687855);(59.01275342,1.563745548);(60.02057802,0.6566999984);(73.04679982,1.563998147);(89.04171392,1.12807103);(131.0522772,1.021714602);(132.0601018,0.874319805);(161.0628405,1.175292298);(162.0706651,0.7536988379);(219.0683179,1.003875415);(220.0761425,0.8148547041);(249.0788812,3.177202033);(473.089836,0.7420276412);(475.1054852,0.9122714444);(476.1133098,2.440604051);(477.1160801,0.742553845);(477.1211344,0.6722392316);(487.1054852,1.131968633);(547.1266118,0.8488241088);(563.1215259,0.6678620269);(619.1661356,0.6435903192);(649.1766989,1.074296805);(650.1845235,1.343756208);(679.1872622,1.148823376);(706.1743517,1.47661258);(707.1769194,0.6786576271);(707.1821763,1.582478597);(708.1847452,0.727551521);(709.1614412,2.840944004);(710.1639894,1.274547925)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.6586233198);(59.01275342,0.7770535951);(73.04679982,1.68258693);(87.00766752,0.8912161169);(88.01549212,0.8182220803);(89.02331672,1.315625975);(89.04171392,0.949094489);(90.03114132,0.8436923099);(103.0025816,0.6078685857);(117.036628,1.292496088);(131.0522772,1.668087284);(132.0601018,0.7517496734);(147.0287941,0.7778477346);(159.0471913,0.6019268534);(162.0706651,0.6037770523);(175.0421054,0.6230416163);(177.0393574,1.282321333);(321.118405,1.963822937);(404.073786,1.362266782);(548.1528336,0.8937770131);(589.1555723,0.6007934486);(605.1504864,0.6287048416);(607.1477384,1.278772557);(619.1661356,0.6396387397);(635.1610497,0.6908946081);(706.1743517,1.625867132);(707.1769194,0.7472556748);(707.1821763,1.637706794);(708.1847452,0.7529429283);(709.1614412,2.551962119);(710.1639894,1.144900434)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,1.181016879);(73.04679982,2.062644814);(89.02331672,1.508742393);(89.04171392,1.163473215);(90.03114132,0.8336514885);(117.036628,1.584441378);(205.0526687,0.7854386705);(249.0788812,2.467217728);(473.089836,1.06410405);(474.0976606,0.8290488427);(475.1054852,1.158342732);(476.1133098,3.076767602);(477.1160801,0.9361066217);(477.1211344,0.8924917567);(517.1160485,0.9282600187);(533.1109626,1.198918334);(534.1187872,0.9471290269);(547.1266118,1.04761275);(563.1215259,1.16854277);(564.1293505,0.9269649943);(577.1371751,0.9753559796);(607.1477384,3.135236029);(608.1506151,1.137367632);(663.1559638,1.017549851);(693.1665271,1.001127816);(706.1743517,2.300107957);(707.1769194,1.057139719);(707.1821763,2.207207749);(708.1847452,1.014773506);(709.1614412,2.795518792);(710.1639894,1.254168569)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,0.9796062951);(73.04679982,1.710881428);(89.02331672,1.25144151);(89.04171392,0.9650545273);(117.036628,1.314230792);(131.0522772,1.311962266);(132.0601018,1.122258111);(159.0471913,0.9281232629);(160.0550159,1.013895044);(161.0628405,1.422927493);(162.0706651,0.7954620981);(175.0421054,1.066298982);(176.04993,0.8162077297);(189.0577546,0.8553824016);(205.0526687,1.152567449);(219.0683179,1.038012796);(249.0788812,3.213489688);(473.089836,0.8826317768);(475.1054852,0.9607989968);(476.1133098,2.552055745);(477.1160801,0.7764630258);(517.1160485,1.047128255);(547.1266118,1.29227511);(563.1215259,0.808501404);(607.1477384,1.300276484);(706.1743517,1.746864476);(707.1769194,0.8028665852);(707.1821763,1.764754038);(708.1847452,0.8113534594);(709.1614412,2.59487609);(710.1639894,1.164153159)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.6437441952);(58.00492882,0.6138028168);(59.01275342,0.7144321992);(73.04679982,1.644575187);(87.00766752,0.8710824301);(88.01549212,0.7997374201);(89.02331672,1.285904338);(89.04171392,0.9276532574);(90.03114132,0.8246322454);(117.036628,0.6604284952);(130.0444526,0.6527999835);(131.0522772,1.226394577);(132.0601018,0.7443960014);(147.0287941,0.7602751814);(161.0628405,1.294407634);(162.0706651,0.7285030737);(177.0393574,1.25335209);(321.118405,1.748023891);(403.0659614,0.6052859815);(404.073786,1.66199875);(548.1528336,0.8735854724);(605.1504864,0.6145016129);(607.1477384,1.540252208);(619.1661356,0.6251885005);(635.1610497,0.6752864348);(706.1743517,1.627378294);(707.1769194,0.7479502112);(707.1821763,1.663144985);(708.1847452,0.7646382489);(709.1614412,2.494310103);(710.1639894,1.119035702)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.6991303641);(58.00492882,0.666612903);(59.01275342,1.073226187);(60.02057802,0.9189122301);(73.04679982,1.649994707);(87.00766752,0.9460282221);(88.01549212,0.8685448628);(89.02331672,1.396540388);(90.03114132,0.8955815777);(103.0025816,0.6452540821);(147.0287941,0.82568739);(177.0393574,1.361187425);(203.091801,1.079289135);(204.0996256,0.8340159002);(305.1418881,0.6871830225);(306.1497127,0.8359997268);(393.1579288,1.8649698);(404.073786,1.446049727);(620.1923574,0.8420297639);(636.1688743,0.6257288241);(707.1821763,0.9751021255);(707.2005735,0.6545695137);(721.2162227,0.6129930344);(722.2240473,0.6726059927);(751.226786,1.081913596);(778.2138755,1.037111718);(779.2217001,1.135111003);(780.2240469,0.6188291786);(781.200965,4.013555268);(782.2032898,2.143445493);(783.2027151,1.084383237)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.6568635246);(58.00492882,0.6263119491);(59.01275342,1.008342895);(60.02057802,0.8633581907);(73.04679982,1.678091176);(87.00766752,0.8888348501);(88.01549212,0.8160358484);(89.02331672,1.312110715);(89.04171392,0.9465585753);(90.03114132,0.8414380234);(103.0025816,0.6062444036);(117.036628,1.28904263);(131.0522772,0.8894582644);(147.0287941,0.7757693802);(175.0421054,0.7287518844);(177.0393574,1.278895061);(203.091801,0.6383279089);(204.0996256,0.6492814842);(233.1023643,0.969903319);(393.1579288,1.752220614);(403.0659614,0.5746007204);(404.073786,1.358626901);(620.1923574,0.7911237545);(679.1872622,1.133547141);(707.1821763,0.856459132);(778.2138755,1.022238418);(779.2217001,1.124311679);(780.2240469,0.6129417046);(781.200965,3.529142497);(782.2032898,1.884744092);(783.2027151,0.9535044888)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,0.9380393752);(73.04679982,1.638284844);(87.00766752,0.9239229905);(89.02331672,1.198340004);(89.04171392,0.924105072);(90.03114132,0.6621394963);(103.0025816,0.678409722);(117.036628,1.258464994);(131.0522772,0.9016288421);(189.0577546,0.7528870922);(190.0655792,0.6517598212);(203.091801,1.18038799);(204.0996256,1.269784562);(205.0526687,1.140797948);(206.0604933,0.8860846075);(233.1023643,1.012200597);(234.1101889,0.6491075157);(249.0788812,1.959622608);(321.118405,0.99073698);(476.1133098,0.8909131775);(548.1528336,1.315608031);(589.1555723,1.110126513);(590.1633969,0.7816737956);(605.1504864,0.7784099063);(679.1872622,1.106658044);(707.1821763,0.8361428955);(778.2138755,1.088919367);(779.2217001,1.097641659);(781.200965,3.445427009);(782.2032898,1.840035704);(783.2027151,0.9308862202)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.60880191);(59.01275342,0.8191407722);(73.04679982,1.534379681);(89.04171392,0.7378300755);(131.0522772,0.9829814972);(160.0550159,0.7569428698);(161.0628405,1.381375402);(162.0706651,0.7722331469);(189.0577546,0.7681964799);(203.091801,1.18000086);(204.0996256,0.997948468);(205.0526687,1.01053983);(206.0604933,0.7490110596);(233.1023643,1.026185881);(247.1180135,1.34989911);(249.0788812,1.132951749);(476.1133098,1.194627586);(548.1528336,0.8822680037);(589.1555723,1.401995458);(590.1633969,1.081041816);(605.1504864,0.8111449423);(619.1661356,0.74050961);(707.1821763,0.8911784926);(721.2162227,0.9854169269);(722.2240473,0.9488215979);(751.226786,1.006103978);(778.2138755,0.7800693291);(779.2217001,1.055573846);(781.200965,3.732325701);(782.2032898,1.993254401);(783.2027151,1.008400571)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7791277373);(73.04679982,1.410556249);(103.0025816,1.022619914);(117.036628,0.7767933124);(131.0522772,1.640880926);(161.0628405,1.059985843);(203.091801,1.100124404);(204.0996256,1.183442221);(205.0526687,0.758423605);(206.0604933,0.9548804807);(233.1023643,0.9433733549);(249.0788812,1.826372915);(321.118405,0.9233692134);(476.1133098,0.8303331929);(548.1528336,1.226149803);(589.1555723,1.881493782);(590.1580418,0.7762648207);(590.1633969,1.222706458);(605.1504864,1.171550292);(606.158311,0.7737715694);(691.2056594,0.9614262302);(692.213484,0.9970409676);(707.1821763,0.9462487823);(707.2005735,0.8517839112);(708.2083981,1.361382073);(709.2106723,0.6948344399);(751.226786,0.9206120991);(779.2217001,0.8259742533);(781.200965,3.431129469);(782.2032898,1.83240008);(783.2027151,0.9270233075)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.650435335);(44.99710422,0.6608670993);(73.04679982,1.559690827);(89.04171392,0.7500013295);(131.0522772,0.6785055912);(132.0601018,0.7293493093);(161.0628405,1.172055491);(162.0706651,0.7516231179);(203.091801,1.199466168);(204.0996256,1.014410638);(233.1023643,1.043113856);(234.1101889,0.6689316783);(249.0788812,1.14898113);(321.118405,1.970513234);(476.1133098,1.214334177);(548.1528336,0.8212239901);(559.145009,0.6418232571);(589.1555723,0.8222825779);(691.2056594,1.048608089);(692.213484,0.8288558872);(707.1821763,0.9368528055);(707.2005735,0.9371436626);(708.2083981,1.017653099);(721.2162227,1.029796791);(722.2240473,0.7363674615);(751.226786,1.01794611);(778.2138755,0.7104265974);(779.2217001,0.9853212549);(781.200965,3.793894192);(782.2032898,2.02613515);(783.2027151,1.025035159)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,0.9768272743);(73.04679982,1.706027871);(89.02331672,1.247891326);(89.04171392,0.9623167881);(90.03114132,0.6895189439);(90.04953852,0.7514510057);(117.036628,1.310502483);(131.0522772,1.072291782);(161.0628405,1.319730347);(205.0526687,0.6496417868);(249.0788812,2.040652942);(321.118405,1.03409224);(476.1133098,1.01315682);(517.1160485,0.7497234378);(533.1109626,0.7494199566);(548.1528336,1.370008383);(619.1661356,0.7513685246);(620.1739602,0.7228390682);(635.1610497,0.9604886725);(636.1688743,0.9952312249);(649.1766989,0.7171994679);(679.1872622,2.304836641);(680.1898101,1.03299458);(707.1821763,0.8259661321);(778.2138755,1.360634834);(779.2162212,0.7415740213);(779.2217001,1.290401943);(780.2240469,0.7034892381);(781.200965,3.342102336);(782.2032898,1.784855);(783.2027151,0.9029699373)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,0.947042126);(73.04679982,1.654008139);(89.02331672,1.209840968);(89.04171392,0.9329740895);(90.03114132,0.6684943221);(117.036628,1.270543002);(131.0522772,1.843618552);(132.0601018,0.8223960719);(159.0471913,0.7420074325);(160.0550159,0.8770564042);(175.0421054,1.325149961);(176.04993,0.9831454925);(203.091801,0.6764512146);(204.0996256,0.90262189);(233.1023643,1.021915103);(234.1101889,0.6553372682);(249.0788812,1.978429914);(321.118405,1.002560984);(476.1133098,0.9822639207);(517.1160485,0.7740982796);(548.1528336,1.328234464);(619.1661356,0.9386347023);(620.1739602,0.751277198);(679.1872622,1.117279098);(707.1821763,0.8419057405);(778.2138755,1.18020411);(779.2217001,1.194059944);(780.2240469,0.6509664099);(781.200965,3.478494193);(782.2032898,1.857695286);(783.2027151,0.9398203191)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,0.7437394249);(73.04679982,1.610450352);(87.00766752,0.9645319428);(88.01549212,0.6809066803);(89.04171392,0.9084045089);(90.04953852,0.7093521491);(103.0025816,1.078586937);(117.036628,1.544227472);(131.0522772,1.597100307);(159.0471913,0.8563677412);(160.0550159,0.7121010935);(161.0628405,1.538589949);(162.0706651,1.294848373);(189.0577546,0.826305049);(205.0526687,1.100014809);(206.0604933,0.7886542439);(249.0788812,1.098524874);(321.118405,1.87962909);(476.1133098,1.158326574);(548.1528336,0.8554586271);(589.1555723,1.323118145);(590.1633969,0.9272013771);(605.1504864,0.9278204433);(679.1872622,1.087855903);(707.1821763,0.851399089);(708.2083981,0.7364730763);(778.2138755,0.9810338343);(779.2217001,1.078992706);(781.200965,3.386889138);(782.2032898,1.808773462);(783.2027151,0.9150704452)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7730909137);(44.99710422,0.620252998);(73.04679982,1.584562156);(87.00766752,0.9490269683);(88.01549212,0.6699610182);(89.04171392,0.89380179);(90.04953852,0.6979492224);(103.0025816,1.061248514);(117.036628,1.49082913);(131.0522772,0.995946788);(159.0471913,0.8043233185);(161.0628405,1.029055103);(175.0421054,1.087738378);(219.0683179,0.6552625907);(249.0788812,1.080865946);(278.1000171,0.6515950203);(321.118405,1.684235861);(476.1133098,1.422608052);(548.1528336,0.8417070201);(589.1555723,1.048896372);(590.1633969,0.6311860732);(605.1504864,0.6943895315);(663.1559638,0.9278637803);(679.1872622,1.07036848);(707.1821763,0.9404274791);(708.2083981,0.7246341772);(778.2138755,0.9054718547);(779.2217001,0.9940549193);(781.200965,3.332444461);(782.2032898,1.779697197);(783.2027151,0.9003605705)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.6104110691);(59.01275342,0.6774388425);(73.04679982,1.559418952);(87.00766752,0.9339681842);(88.01549212,0.6593303421);(89.04171392,0.8796192972);(90.04953852,0.6868744406);(103.0025816,1.044409043);(117.036628,1.004410299);(130.0444526,0.6189979479);(131.0522772,1.162891768);(161.0628405,2.309954237);(162.0706651,1.385019153);(219.0683179,0.6448651434);(249.0788812,1.063715193);(321.118405,1.657511073);(476.1133098,1.400034671);(548.1528336,0.8283511465);(589.1555723,1.0322529);(590.1633969,0.6211706626);(605.1504864,0.6833712334);(663.1559638,0.7061821866);(679.1872622,1.29810299);(707.1821763,0.7840677287);(708.2083981,0.7131359691);(778.2138755,0.9823200796);(779.2217001,1.097656473);(780.2240469,0.5984100693);(781.200965,3.279566552);(782.2032898,1.751457667);(783.2027151,0.8860740056)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7793550123);(73.04679982,1.410967715);(89.04171392,0.6784855327);(103.0025816,1.022918216);(117.036628,0.7770158903);(131.0522772,1.641359579);(132.0601018,0.6813331321);(159.0471913,0.6630336286);(160.0550159,0.8535191054);(161.0628405,1.060295046);(162.0706651,0.6799526767);(204.0996256,0.8334917716);(205.0526687,0.7586448406);(206.0604933,0.9551590236);(233.1023643,0.9436485412);(249.0788812,1.826905676);(321.118405,0.9257767179);(476.1133098,0.9070341684);(517.1160485,0.7148115435);(548.1528336,1.226507476);(589.1555723,1.138168164);(590.1633969,0.6625344764);(605.1504864,0.7269588366);(707.1821763,0.9444360837);(708.2083981,0.8005581935);(751.226786,0.9251818491);(778.2138755,0.6596952631);(779.2217001,0.9055212821);(781.200965,3.432130345);(782.2032898,1.8329346);(783.2027151,0.9272937244)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,1.461274429);(87.00766752,0.9473644413);(89.04171392,1.053979094);(90.04953852,0.7035187296);(103.0025816,1.059389394);(131.0522772,1.299257401);(161.0628405,1.098098859);(162.0706651,0.704195744);(189.0577546,0.8986870349);(205.0526687,0.9938149272);(206.0604933,0.7598223372);(233.1023643,0.8195117174);(234.1101889,1.022638249);(249.0788812,1.078972461);(321.118405,1.846173967);(476.1133098,1.137709763);(548.1528336,0.8402324987);(589.1555723,1.499329553);(590.1633969,1.165270238);(605.1504864,0.959466816);(619.1661356,0.7052281588);(707.1821763,0.8776563336);(708.2083981,0.7233647467);(721.2162227,0.8959182938);(722.2240473,1.120636978);(751.226786,0.9581683297);(778.2138755,0.7429030621);(779.2217001,1.005281214);(781.200965,3.554499694);(782.2032898,1.898286143);(783.2027151,0.9603555019)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8007131853);(58.00492882,0.6335701935);(59.01275342,1.515896401);(60.02057802,0.6366055943);(73.04679982,1.641178015);(89.04171392,0.9257370195);(117.036628,1.260687414);(131.0522772,1.031531623);(159.0471913,1.413982261);(160.0550159,1.328992373);(161.0628405,2.430778564);(162.0706651,1.351971932);(175.0421054,1.54175115);(176.04993,0.8286429714);(249.0788812,1.119484913);(278.1000171,0.6748762855);(321.118405,1.744413027);(476.1133098,1.473437347);(548.1528336,0.8717809215);(619.1661356,1.083903812);(620.1739602,0.7103666443);(635.1610497,0.8257228726);(663.1559638,0.8238697511);(679.1872622,1.108612376);(707.1821763,0.8375353424);(778.2138755,1.079959031);(779.2217001,1.184797634);(780.2240469,0.6459168705);(781.200965,3.451511551);(782.2032898,1.843285164);(783.2027151,0.932530143)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6882761575);(59.01275342,1.533947646);(60.02057802,0.644186273);(73.04679982,1.534195432);(89.04171392,1.106575109);(131.0522772,1.002245353);(132.0601018,0.8576592325);(161.0628405,1.152896554);(162.0706651,0.7393367542);(203.091801,0.6791966651);(204.0996256,0.9062852787);(233.1023643,1.026062656);(234.1101889,0.6579970254);(249.0788812,1.986459586);(321.118405,1.006629986);(476.1133098,0.9862505451);(517.1160485,0.7772400412);(548.1528336,1.333625247);(619.1661356,1.307840628);(620.1739602,0.7695092803);(635.1610497,0.8456846191);(707.1821763,0.8888003357);(721.2162227,0.9129620261);(722.2240473,1.400936566);(723.226347,0.7311249298);(751.226786,1.010660016);(778.2138755,0.8611376653);(779.2217001,1.141679425);(781.200965,3.73187752);(782.2032898,1.99301505);(783.2027151,1.008279482)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7891789874);(73.04679982,1.428753334);(103.0025816,1.03581237);(117.036628,0.7866346694);(131.0522772,1.662049348);(161.0628405,1.073660344);(203.091801,1.114316718);(204.0996256,1.198709389);(205.0526687,0.7682077585);(206.0604933,0.9671990545);(233.1023643,0.9555434794);(249.0788812,1.849934303);(321.118405,0.9352812716);(476.1133098,0.8410450264);(548.1528336,1.241967926);(589.1555723,1.905766265);(590.1580418,0.7862791373);(590.1633969,1.23848016);(605.1504864,1.186664046);(606.158311,0.7837537215);(691.2056594,0.9738292484);(692.213484,1.009903439);(707.1821763,0.9584560016);(707.2005735,0.8627724728);(708.2083981,1.378944779);(709.2106723,0.7037982522);(751.226786,0.9324885887);(779.2217001,0.8366298537);(781.200965,3.475393251);(782.2032898,1.856039223);(783.2027151,0.9389825058)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7819563665);(44.99710422,0.6273657755);(73.04679982,1.60273319);(87.00766752,0.9599099752);(88.01549212,0.6776438245);(89.04171392,0.9040514998);(90.04953852,0.7059529846);(103.0025816,1.073418426);(117.036628,1.507867052);(131.0522772,1.00736785);(159.0471913,0.8135469301);(161.0628405,1.040855836);(175.0421054,1.100212064);(219.0683179,0.6627768422);(249.0788812,1.093260822);(278.1000171,0.6590672137);(321.118405,1.703549907);(476.1133098,1.43892187);(548.1528336,0.8513593309);(589.1555723,1.060924636);(590.1633969,0.6384242262);(605.1504864,0.7023524728);(663.1559638,0.9385040974);(679.1872622,1.082642976);(707.1821763,0.951211871);(708.2083981,0.7329439503);(778.2138755,0.9158553914);(779.2217001,1.005454286);(781.200965,3.370659409);(782.2032898,1.80010595);(783.2027151,0.9106854935)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7709112994);(73.04679982,1.395680963);(89.04171392,0.671134663);(103.0025816,1.011835683);(117.036628,0.768745169);(131.0522772,1.623576708);(132.0601018,0.6738054015);(159.0471913,0.6558501684);(160.0550159,0.8442718815);(161.0628405,1.048807563);(162.0706651,0.6725859117);(204.0996256,0.8244615284);(205.0526687,0.7504255064);(206.0604933,0.9448106092);(233.1023643,0.933424834);(249.0788812,1.807112556);(321.118405,0.9157466382);(476.1133098,0.8972071498);(517.1160485,0.7070671095);(548.1528336,1.21321921);(589.1555723,1.125836986);(590.1633969,0.6553564242);(605.1504864,0.7190827959);(707.1821763,0.9342038441);(708.2083981,0.7918847604);(751.226786,0.9151582143);(778.2138755,0.6525479716);(779.2217001,0.8957106545);(781.200965,3.394945848);(782.2032898,1.813076161);(783.2027151,0.9172472091)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7916714091);(44.99710422,0.6351601813);(59.01275342,0.7864265518);(73.04679982,1.622645581);(89.04171392,0.9152834551);(90.04953852,0.7147237597);(103.0025816,0.5862135601);(117.0182308,0.6163805788);(117.036628,1.246451538);(131.0522772,1.01988341);(159.0471913,1.106023591);(160.0550159,0.8429490782);(161.0628405,2.180251424);(162.0706651,1.304653688);(175.0421054,1.113881122);(249.0788812,1.104287177);(278.1000171,0.6672554789);(321.118405,1.724714847);(476.1133098,1.456799066);(533.1109626,0.62178084);(548.1528336,0.7892793861);(559.145009,0.6168571212);(663.1559638,0.6964329005);(679.1872622,1.096093755);(707.1821763,0.8578463583);(778.2138755,0.9884627703);(779.2217001,1.087163441);(780.2240469,0.5926895765);(781.200965,3.412536553);(782.2032898,1.822470505);(783.2027151,0.9219998696)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6890505569);(59.01275342,0.9131681302);(60.02057802,0.6952892375);(73.04679982,1.535921599);(89.04171392,0.8687919183);(90.04953852,0.6593794693);(117.0182308,0.6715066734);(131.0522772,1.675129179);(132.0601018,1.199663768);(159.0471913,0.7217512213);(160.0550159,0.9291059009);(161.0628405,1.154193711);(162.0706651,0.7401686034);(175.0421054,0.7163883819);(203.091801,0.6799608489);(204.0996256,0.9073049664);(233.1023643,1.027217109);(234.1101889,0.6587373569);(249.0788812,2.183731723);(321.118405,1.007762575);(476.1133098,0.9873602041);(517.1160485,0.7781145365);(548.1528336,1.069620869);(707.1821763,0.9203017463);(722.2240473,0.7008224378);(751.226786,1.007115025);(778.2138755,0.7808532309);(779.2217001,1.056634606);(781.200965,3.736076364);(782.2032898,1.995257448);(783.2027151,1.009413926)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.6494902749);(58.00492882,0.6192816388);(59.01275342,0.997024313);(60.02057802,0.853667052);(73.04679982,1.659254714);(87.00766752,0.8788577375);(88.01549212,0.8068758999);(89.02331672,1.297382358);(89.04171392,0.9359335178);(90.03114132,0.8319929371);(117.036628,0.6663234994);(131.0522772,0.7766961502);(145.0315421,0.6088302313);(147.0287941,0.7670614201);(177.0393574,1.264539548);(204.0996256,0.631438359);(233.1023643,0.9590162183);(247.0816292,0.6840727495);(393.1579288,1.577811456);(403.0659614,0.610688782);(404.073786,1.6768338);(620.1923574,0.7822434426);(679.1872622,1.381209009);(680.1898101,0.6190379805);(707.1821763,0.8119519291);(778.2138755,1.04520932);(779.2217001,1.16792968);(780.2240469,0.6367209576);(781.200965,3.489528105);(782.2032898,1.863587964);(783.2027151,0.9428014639)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,1.078854164);(73.04679982,1.884217732);(89.02331672,1.378230101);(89.04171392,1.062828097);(90.03114132,0.761537278);(117.036628,1.447380819);(131.0522772,1.866264687);(175.0421054,0.6977030669);(205.0526687,0.7174950628);(219.0683179,0.7019753989);(249.0788812,2.25379346);(321.118405,1.139462526);(476.1133098,1.024653566);(548.1528336,1.513101944);(605.1504864,0.794306424);(606.158311,0.7883972253);(619.1661356,0.850988715);(635.1610497,1.110165805);(636.1688743,0.752892458);(649.1766989,0.7921089556);(679.1872622,2.545570411);(680.1898101,1.140887987);(707.1821763,0.7900969341);(765.2060509,0.6850098556);(778.2138755,1.573848267);(779.2162212,0.8577797361);(779.2217001,1.505556115);(780.2240469,0.8207849732);(781.200965,3.69117562);(782.2032898,1.971278136);(783.2027151,0.9972826333)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,1.003276994);(73.04679982,1.75222228);(89.02331672,1.281680693);(89.04171392,0.9883736045);(90.03114132,0.7081891664);(117.036628,1.345987183);(131.0522772,1.124212826);(175.0421054,1.092064478);(176.04993,0.83593015);(189.0577546,0.9319504838);(205.0526687,1.184519251);(206.0604933,0.7175107651);(233.1023643,0.9078133397);(234.1101889,1.132826565);(249.0788812,2.095908051);(321.118405,1.059639547);(476.1133098,0.9528733207);(487.1054852,0.7446198133);(548.1528336,1.407104334);(589.1555723,0.834928531);(590.1633969,0.7858292089);(619.1661356,1.176902957);(679.1872622,1.183622548);(707.1821763,0.7806212552);(778.2138755,1.316402223);(779.2162212,0.7174663369);(779.2217001,1.339707338);(780.2240469,0.7303690912);(781.200965,3.685045365);(782.2032898,1.968004263);(783.2027151,0.9956263597)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6262555919);(44.99710422,0.7035903941);(59.01275342,0.8301064186);(73.04679982,1.797464447);(87.00766752,0.5997607582);(89.04171392,1.013893291);(103.0025816,0.6493704138);(117.0182308,0.6827875347);(117.036628,1.380740409);(131.0522772,1.781040423);(132.0601018,0.6402171629);(133.0131449,0.5934368069);(159.0471913,0.6430230136);(162.0706651,0.6449995337);(175.0421054,0.6655793732);(205.0526687,0.6290750939);(249.0788812,1.223259695);(321.118405,2.097901658);(476.1133098,1.292837642);(548.1528336,0.87431393);(559.145009,0.6833154183);(679.1872622,1.214183539);(691.2056594,0.6098496004);(707.1821763,0.8337525722);(778.2138755,1.162782094);(779.2162212,0.6337402014);(779.2217001,1.280965738);(780.2240469,0.6983448965);(781.200965,3.780192791);(782.2032898,2.018817895);(783.2027151,1.021333312)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.782504643);(44.99710422,0.6278056593);(59.01275342,0.7773205159);(73.04679982,1.603856962);(89.04171392,0.9046853846);(90.04953852,0.7064479706);(103.0025816,0.5794257912);(117.0182308,0.6092435058);(117.036628,1.232018871);(131.0522772,1.008074176);(159.0471913,1.09321694);(160.0550159,0.8331885678);(161.0628405,2.155006285);(162.0706651,1.289547098);(175.0421054,1.100983488);(249.0788812,1.091500631);(278.1000171,0.6595293253);(321.118405,1.704744368);(476.1133098,1.439930785);(533.1109626,0.6145812374);(548.1528336,0.7801403172);(559.145009,0.6097145303);(663.1559638,0.6883689014);(679.1872622,1.083402082);(707.1821763,0.8479133522);(778.2138755,0.9770173562);(779.2217001,1.074575172);(780.2240469,0.5858268217);(781.200965,3.37302278);(782.2032898,1.801368112);(783.2027151,0.9113240297)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.6720662459);(59.01275342,0.7458642262);(73.04679982,1.716929613);(89.04171392,0.9684661187);(90.04953852,0.7562528763);(103.0025816,0.620275575);(117.0182308,0.6521954522);(117.036628,0.6894845853);(130.0444526,0.681520451);(131.0522772,1.280350807);(132.0601018,0.7771463103);(145.0315421,0.6299928787);(161.0628405,1.351356153);(162.0706651,0.7605541603);(249.0788812,1.168451926);(277.0921925,0.5814983862);(321.118405,1.824929627);(476.1133098,1.541446565);(548.1528336,0.8351405671);(559.145009,0.6526996841);(679.1872622,1.429219173);(680.1898101,0.6405554443);(691.2056594,0.5825254793);(707.1821763,0.7519681852);(778.2138755,1.146326773);(779.2162212,0.6247717124);(779.2217001,1.281765611);(780.2240469,0.6987809633);(781.200965,3.610822432);(782.2032898,1.928365389);(783.2027151,0.9755727914)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,0.868494645);(73.04679982,1.880588093);(89.04171392,1.060780732);(117.036628,1.444592675);(131.0522772,1.862700321);(132.0601018,0.669823971);(159.0471913,0.9667422003);(160.0550159,1.003546009);(162.0706651,0.6748275023);(175.0421054,1.17206788);(176.04993,0.8971694431);(189.0577546,1.024169648);(190.0655792,0.6923829015);(205.0526687,1.208947248);(249.0788812,1.282791982);(321.118405,2.194919006);(476.1133098,1.352624849);(548.1528336,0.9989536816);(589.1555723,0.9717015457);(590.1633969,0.8674700543);(619.1661356,1.263121531);(635.1610497,0.9509149118);(679.1872622,1.270333392);(707.1821763,0.8378086815);(778.2138755,1.308462136);(779.2162212,0.7131388261);(779.2217001,1.437852775);(780.2240469,0.7838751011);(781.200965,3.955007602);(782.2032898,2.11217802);(783.2027151,1.068564816)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(58.00492882,0.6856974513);(59.01275342,1.640617423);(60.02057802,0.688982591);(73.04679982,1.64088244);(89.04171392,1.183525663);(131.0522772,1.458951592);(161.0628405,1.477257988);(162.0706651,0.8258345871);(233.1023643,0.9202394566);(234.1101889,1.148332655);(249.0788812,1.211591012);(321.118405,2.07309071);(476.1133098,1.277547828);(487.1054852,0.7079525847);(548.1528336,0.9435070685);(589.1555723,1.142081905);(590.1633969,1.10518324);(619.1661356,1.583818178);(620.1686327,0.6722482427);(635.1610497,1.023148626);(707.1821763,0.8378074086);(721.2162227,0.9764488449);(722.2240473,1.498356835);(723.226347,0.7819669086);(751.226786,1.080940693);(778.2138755,0.9880438816);(779.2217001,1.296838952);(780.2240469,0.7069985063);(781.200965,3.991389992);(782.2032898,2.131608093);(783.2027151,1.078394618)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,0.805847743);(73.04679982,1.536039827);(89.04171392,1.107905424);(103.0025816,0.6006903929);(117.0182308,0.6316024009);(131.0522772,1.365733276);(132.0601018,0.5735452643);(161.0628405,1.154282556);(162.0706651,0.7402255781);(189.0577546,0.5952414002);(233.1023643,0.8614416374);(234.1101889,1.074961039);(249.0788812,1.131558093);(321.118405,1.940632564);(476.1133098,1.195920132);(487.1054852,0.662718632);(548.1528336,0.8087710295);(559.145009,0.6320907117);(619.1661356,0.741310816);(635.1610497,0.583198781);(707.1821763,0.8147802498);(721.2162227,0.9417575194);(722.2240473,1.177973826);(723.226347,0.6147644737);(751.226786,1.007192548);(778.2138755,0.8436541839);(779.2217001,1.127642667);(780.2240469,0.6147576615);(781.200965,3.73636395);(782.2032898,1.995411034);(783.2027151,1.009491626)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6987882077);(59.01275342,0.9260730068);(60.02057802,0.7051150533);(73.04679982,1.557627218);(89.04171392,0.881069671);(90.04953852,0.6686978089);(117.0182308,0.6809963944);(131.0522772,1.698802077);(132.0601018,1.216617396);(159.0471913,0.7319509974);(160.0550159,0.9422360098);(161.0628405,1.170504757);(162.0706651,0.7506286536);(175.0421054,0.7265123705);(203.091801,0.6895700442);(204.0996256,0.9201269849);(233.1023643,1.041733724);(234.1101889,0.6680466221);(249.0788812,2.214592182);(321.118405,1.022004259);(476.1133098,1.001313562);(517.1160485,0.789110838);(548.1528336,1.084736733);(707.1821763,0.9333074351);(722.2240473,0.7107264486);(751.226786,1.021347558);(778.2138755,0.7918882356);(779.2217001,1.071566948);(781.200965,3.788874532);(782.2032898,2.023454393);(783.2027151,1.023678947)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.624800816);(44.99710422,0.6504535571);(73.04679982,1.535114167);(89.04171392,0.7381832643);(131.0522772,0.667717144);(132.0601018,0.717856666);(161.0628405,1.153586953);(162.0706651,0.7397794975);(203.091801,1.180565709);(204.0996256,0.9984261717);(233.1023643,1.026677102);(234.1101889,0.6583910594);(249.0788812,1.130876184);(321.118405,1.939463084);(476.1133098,1.195199437);(548.1528336,0.8082836415);(559.145009,0.6317097962);(589.1555723,0.8093255486);(691.2056594,1.03208476);(692.213484,0.8157952797);(707.1821763,0.9220904483);(707.2005735,0.9223767223);(708.2083981,1.00161754);(721.2162227,1.013569879);(722.2240473,0.7247642305);(751.226786,1.001905934);(778.2138755,0.6992321268);(779.2217001,0.9697951613);(781.200965,3.734112312);(782.2032898,1.994208544);(783.2027151,1.008883278)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,0.7538667204);(73.04679982,1.632379412);(87.00766752,0.9776657095);(88.01549212,0.6901783996);(89.04171392,0.9207740036);(90.04953852,0.7190112025);(103.0025816,1.093273759);(117.036628,1.565175833);(131.0522772,1.618684713);(159.0471913,0.8680286656);(160.0550159,0.7217975785);(161.0628405,1.559701253);(162.0706651,1.312479968);(189.0577546,0.8375566179);(205.0526687,1.114993409);(206.0604933,0.7993931322);(249.0788812,1.113483186);(321.118405,1.905223483);(476.1133098,1.174099189);(548.1528336,0.8671071723);(589.1555723,1.341134681);(590.1633969,0.9398268236);(605.1504864,0.9404543195);(679.1872622,1.102668938);(707.1821763,0.8629923566);(708.2083981,0.7465014279);(778.2138755,0.9943923026);(779.2217001,1.093685054);(781.200965,3.433007477);(782.2032898,1.833403034);(783.2027151,0.9275307082)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,1.478012114);(87.00766752,0.9582157139);(89.04171392,1.066051549);(103.0025816,1.07152382);(131.0522772,1.314139315);(161.0628405,1.110676669);(162.0706651,0.7122617212);(189.0577546,0.9089807483);(205.0526687,1.005198252);(206.0604933,0.7685254708);(233.1023643,0.8288985432);(234.1101889,1.03435172);(249.0788812,1.091331194);(321.118405,1.867320356);(476.1133098,1.150741283);(548.1528336,0.8498566639);(589.1555723,1.516503128);(590.1633969,1.17861744);(605.1504864,0.9704567113);(619.1661356,0.7133059615);(663.1559638,0.6938406046);(707.1821763,0.8877091577);(708.2083981,0.7316502889);(721.2162227,0.9061802936);(722.2240473,1.133472944);(751.226786,0.9691433519);(778.2138755,0.7514123994);(779.2217001,1.016795875);(781.200965,3.595213535);(782.2032898,1.920029434);(783.2027151,0.9713555763)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6333158957);(44.99710422,0.7115225578);(59.01275342,0.8394649035);(73.04679982,1.817728769);(87.00766752,0.6065223636);(89.04171392,1.02532376);(103.0025816,0.6566913104);(117.0182308,0.6904851704);(117.036628,1.396306652);(131.0522772,1.800953406);(132.0601018,0.6474348672);(133.0131449,0.600127117);(159.0471913,0.6502723506);(162.0706651,0.6522711536);(175.0421054,0.6730830069);(205.0526687,0.6361671843);(249.0788812,1.237050526);(321.118405,2.12155306);(476.1133098,1.307412883);(548.1528336,0.8841708032);(559.145009,0.6910190053);(679.1872622,1.227872047);(691.2056594,0.6167249457);(707.1821763,0.8431521632);(778.2138755,1.17589111);(779.2162212,0.6408848854);(779.2217001,1.295407138);(780.2240469,0.7062179233);(781.200965,3.82281007);(782.2032898,2.04157772);(783.2027151,1.032847658)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,0.8187569918);(73.04679982,1.560646362);(89.04171392,1.125653475);(103.0025816,0.6103131309);(117.0182308,0.6417203327);(131.0522772,1.387611591);(132.0601018,0.5827331519);(161.0628405,1.172773543);(162.0706651,0.752083595);(189.0577546,0.6047768482);(233.1023643,0.8752414706);(234.1101889,1.092181339);(249.0788812,1.149685046);(321.118405,1.971720457);(476.1133098,1.215078131);(487.1054852,0.6733350292);(548.1528336,0.8217271077);(559.145009,0.642216466);(619.1661356,0.7531862178);(635.1610497,0.5925413128);(707.1821763,0.8278325925);(721.2162227,0.9568439699);(722.2240473,1.196844335);(723.226347,0.624612671);(751.226786,1.023327233);(778.2138755,0.8571690716);(779.2217001,1.145706898);(780.2240469,0.6246057496);(781.200965,3.796218497);(782.2032898,2.027376449);(783.2027151,1.025663141)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.6697862071);(58.00492882,0.6386335808);(59.01275342,1.028180342);(60.02057802,0.8803433077);(73.04679982,1.711104791);(87.00766752,0.9063211773);(88.01549212,0.832089978);(89.02331672,1.337924281);(89.04171392,0.9651805195);(90.03114132,0.857991898);(103.0025816,0.6181712402);(117.036628,0.6871454533);(131.0522772,1.050888378);(145.0315421,0.6278555771);(147.0287941,0.7910313349);(177.0393574,1.304055165);(233.1023643,0.7373956494);(234.1101889,0.8413537022);(393.1579288,1.786692601);(404.073786,1.385355595);(620.1923574,0.8066877807);(679.1872622,1.424370432);(680.1898101,0.6383823084);(707.1821763,0.7494170726);(778.2138755,1.142437767);(779.2162212,0.6226521241);(779.2217001,1.277417118);(780.2240469,0.6964102927);(781.200965,3.598572426);(782.2032898,1.921823255);(783.2027151,0.9722630822)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,1.001561458);(73.04679982,1.749226099);(89.02331672,1.279489107);(89.04171392,0.986683553);(90.03114132,0.7069782112);(117.036628,1.343685637);(131.0522772,1.288000906);(132.0601018,0.7917649032);(159.0471913,0.6713689171);(161.0628405,1.376775981);(162.0706651,0.7748606448);(175.0421054,0.6477172956);(205.0526687,0.666091327);(219.0683179,0.6516835436);(249.0788812,2.092324191);(321.118405,1.060276427);(476.1133098,1.038810902);(548.1528336,1.404698282);(649.1766989,0.6720241977);(650.1845235,0.6814258198);(679.1872622,2.637702286);(680.1898101,1.182180166);(707.1821763,0.6882276711);(765.2060509,0.6562605741);(778.2138755,1.497405766);(779.2162212,0.8161169979);(779.2217001,1.456980852);(780.2240469,0.7943031665);(781.200965,3.426727506);(782.2032898,1.830049205);(783.2027151,0.9258339842)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(58.00492882,0.6821724797);(59.01275342,0.7676485511);(73.04679982,1.767075673);(89.04171392,0.9967519378);(117.036628,0.7096222399);(130.0444526,0.7014254986);(131.0522772,1.317745787);(132.0601018,0.7998442855);(145.0315421,0.6483929695);(159.0471913,0.6213341023);(160.0550159,0.7604780541);(161.0628405,1.390824974);(162.0706651,0.7827675315);(249.0788812,1.205362574);(277.0921925,0.598482107);(321.118405,1.878230024);(476.1133098,1.586467323);(548.1528336,0.9386567723);(589.1555723,0.630961449);(619.1661356,0.7878381143);(663.1559638,0.6525524269);(679.1872622,1.470962125);(680.1898101,0.6592640341);(707.1821763,0.7415125205);(778.2138755,1.266167056);(779.2162212,0.6900871362);(779.2217001,1.410956668);(780.2240469,0.7692121331);(781.200965,3.716283085);(782.2032898,1.984686817);(783.2027151,1.004066174)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.6603162644);(58.00492882,0.6296040975);(59.01275342,1.013643153);(60.02057802,0.8678963498);(73.04679982,1.686911901);(87.00766752,0.8935069247);(88.01549212,0.8203252622);(89.02331672,1.319007698);(89.04171392,0.9515340692);(90.03114132,0.8458609612);(103.0025816,0.6094310688);(117.036628,0.6774300725);(131.0522772,1.036030125);(145.0315421,0.6189784813);(147.0287941,0.7798471371);(177.0393574,1.285617449);(233.1023643,0.7269697934);(234.1101889,0.8294580088);(393.1579288,1.761430993);(404.073786,1.365768393);(620.1923574,0.7952822203);(679.1872622,1.404231608);(680.1898101,0.6293563777);(707.1821763,0.7388212487);(778.2138755,1.12628512);(779.2162212,0.6138485987);(779.2217001,1.259356031);(780.2240469,0.6865639186);(781.200965,3.547693094);(782.2032898,1.894651068);(783.2027151,0.9585164932)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.6428805297);(58.00492882,0.6129793214);(59.01275342,0.9868777766);(60.02057802,0.8449794366);(73.04679982,1.642368778);(87.00766752,0.869913761);(88.01549212,0.7986644695);(89.02331672,1.284179132);(89.04171392,0.9264086913);(90.03114132,0.8235258952);(117.036628,0.6595424455);(131.0522772,0.7687918537);(145.0315421,0.602634276);(147.0287941,0.7592551745);(177.0393574,1.251670557);(204.0996256,0.6250123248);(233.1023643,0.9492564834);(247.0816292,0.6771110646);(393.1579288,1.561754354);(403.0659614,0.6044739126);(404.073786,1.659768965);(620.1923574,0.7742826923);(679.1872622,1.367152694);(680.1898101,0.6127381427);(707.1821763,0.8036888409);(778.2138755,1.034572414);(779.2217001,1.156043871);(780.2240469,0.6302411633);(781.200965,3.454015808);(782.2032898,1.844622566);(783.2027151,0.9332067436)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,0.9551547973);(73.04679982,1.668176911);(89.02331672,1.220204859);(89.04171392,0.9409662495);(90.03114132,0.6742208622);(117.036628,1.281426887);(131.0522772,1.859411589);(132.0601018,0.8294409845);(159.0471913,0.7483637099);(160.0550159,0.884569555);(175.0421054,1.336501627);(176.04993,0.991567437);(203.091801,0.6822459161);(204.0996256,0.9103540432);(233.1023643,1.030669161);(234.1101889,0.6609511007);(249.0788812,1.995377789);(321.118405,1.011149248);(476.1133098,0.9906783134);(517.1160485,0.7807294576);(548.1528336,1.339612553);(619.1661356,0.9466753529);(620.1739602,0.7577128832);(679.1872622,1.126850075);(707.1821763,0.8491177793);(778.2138755,1.190314123);(779.2217001,1.20428865);(780.2240469,0.6565428002);(781.200965,3.508292108);(782.2032898,1.873608909);(783.2027151,0.9478711261)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,1.010479034);(73.04679982,1.764800636);(89.02331672,1.290881259);(89.04171392,0.9954686604);(90.03114132,0.7132729138);(117.036628,1.355649374);(131.0522772,1.132283006);(175.0421054,1.09990388);(176.04993,0.8419308881);(189.0577546,0.9386405054);(205.0526687,1.193022342);(206.0604933,0.7226614277);(233.1023643,0.9143300925);(234.1101889,1.140958579);(249.0788812,2.110953561);(321.118405,1.067246187);(476.1133098,0.9597135372);(487.1054852,0.7499650787);(548.1528336,1.417205255);(589.1555723,0.8409220789);(590.1633969,0.7914702966);(619.1661356,1.185351374);(679.1872622,1.192119202);(707.1821763,0.7862249575);(778.2138755,1.325852037);(779.2162212,0.7226166806);(779.2217001,1.349324449);(780.2240469,0.7356120576);(781.200965,3.711498523);(782.2032898,1.982131614);(783.2027151,1.00277348)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(58.00492882,0.6924273889);(59.01275342,0.7791883983);(73.04679982,1.793639631);(89.04171392,1.011735833);(117.036628,0.7202897938);(130.0444526,0.7119698331);(131.0522772,1.337555093);(132.0601018,0.8118681223);(145.0315421,0.6581400808);(159.0471913,0.6306744451);(160.0550159,0.7719101093);(161.0628405,1.411732859);(162.0706651,0.7945346582);(249.0788812,1.223482455);(277.0921925,0.6074789221);(321.118405,1.906464934);(476.1133098,1.610316245);(548.1528336,0.9527673387);(589.1555723,0.6404465171);(619.1661356,0.7996814657);(663.1559638,0.6623620661);(679.1872622,1.49307469);(680.1898101,0.6691745671);(707.1821763,0.7526594721);(778.2138755,1.285200994);(779.2162212,0.7004610243);(779.2217001,1.432167187);(780.2240469,0.7807754853);(781.200965,3.772148936);(782.2032898,2.014522062);(783.2027151,1.019160021)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6979876005);(59.01275342,1.555591349);(60.02057802,0.6532756163);(73.04679982,1.555842632);(89.04171392,1.12218867);(131.0522772,1.01638684);(132.0601018,0.8697606379);(161.0628405,1.169163701);(162.0706651,0.7497686524);(203.091801,0.6887799983);(204.0996256,0.9190727882);(233.1023643,1.040540201);(234.1101889,0.6672812358);(249.0788812,2.014488145);(321.118405,1.02083334);(476.1133098,1.000166349);(517.1160485,0.7882067475);(548.1528336,1.352442441);(619.1661356,1.326294006);(620.1739602,0.780366907);(635.1610497,0.8576170651);(707.1821763,0.901341136);(721.2162227,0.9258437432);(722.2240473,1.42070351);(723.226347,0.7414409607);(751.226786,1.024920233);(778.2138755,0.8732881507);(779.2217001,1.1577883);(781.200965,3.784533588);(782.2032898,2.021136105);(783.2027151,1.02250611)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(58.00492882,0.6756596748);(59.01275342,1.61660078);(60.02057802,0.6788967239);(73.04679982,1.616861917);(89.04171392,1.166200287);(131.0522772,1.437594315);(161.0628405,1.455632728);(162.0706651,0.8137453733);(233.1023643,0.9067682704);(234.1101889,1.131522462);(249.0788812,1.193854793);(321.118405,2.042743184);(476.1133098,1.258846081);(487.1054852,0.6975890201);(548.1528336,0.9296952727);(589.1555723,1.125363216);(590.1633969,1.089004702);(619.1661356,1.560633007);(620.1686327,0.6624073462);(635.1610497,1.008170975);(707.1821763,0.8255429273);(721.2162227,0.9621548216);(722.2240473,1.476422714);(723.226347,0.7705198642);(751.226786,1.065117036);(778.2138755,0.9735801211);(779.2217001,1.277854807);(780.2240469,0.6966489082);(781.200965,3.932960898);(782.2032898,2.100403943);(783.2027151,1.062608232)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.6940559918);(58.00492882,0.6617745463);(59.01275342,1.065436582);(60.02057802,0.9122426545);(73.04679982,1.638018847);(87.00766752,0.9391618354);(88.01549212,0.8622408596);(89.02331672,1.38640413);(90.03114132,0.8890813387);(103.0025816,0.6405707502);(147.0287941,0.8196944515);(177.0393574,1.351307762);(203.091801,1.071455524);(204.0996256,0.8279625124);(305.1418881,0.6821953654);(306.1497127,0.8299319402);(393.1579288,1.851433625);(404.073786,1.435554124);(620.1923574,0.8359182105);(636.1688743,0.6211872089);(707.1821763,0.9680247169);(707.2005735,0.6498185694);(721.2162227,0.6085438571);(722.2240473,0.6677241375);(751.226786,1.074060937);(778.2138755,1.029584236);(779.2217001,1.12687223);(780.2240469,0.6143376419);(781.200965,3.9844244);(782.2032898,2.127888107);(783.2027151,1.076512653)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.6500970243);(58.00492882,0.6198601675);(59.01275342,0.9979557262);(60.02057802,0.8544645419);(73.04679982,1.660804778);(87.00766752,0.8796787604);(88.01549212,0.8076296778);(89.02331672,1.298594364);(89.04171392,0.9368078604);(90.03114132,0.8327701792);(103.0025816,0.5999993423);(117.036628,1.275763909);(131.0522772,0.8802957529);(147.0287941,0.7677780036);(175.0421054,0.7212448457);(177.0393574,1.265720872);(203.091801,0.6317523482);(204.0996256,0.6425930882);(233.1023643,0.9599121246);(393.1579288,1.734170592);(403.0659614,0.5686816279);(404.073786,1.344631377);(620.1923574,0.782974209);(679.1872622,1.121870214);(707.1821763,0.847636552);(778.2138755,1.011708108);(779.2217001,1.112729889);(780.2240469,0.6066276529);(781.200965,3.492787999);(782.2032898,1.865328915);(783.2027151,0.9436822225)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,0.9459979468);(73.04679982,1.652184481);(87.00766752,0.931761795);(89.02331672,1.208507035);(89.04171392,0.9319454213);(90.03114132,0.6677572611);(103.0025816,0.6841655276);(117.036628,1.269142141);(131.0522772,0.9092784972);(189.0577546,0.7592747834);(190.0655792,0.6572895221);(203.091801,1.19040271);(204.0996256,1.280557747);(205.0526687,1.150476776);(206.0604933,0.8936023812);(233.1023643,1.020788371);(234.1101889,0.6546147137);(249.0788812,1.976248559);(321.118405,0.9991426519);(476.1133098,0.8984719181);(548.1528336,1.326769994);(589.1555723,1.119545117);(590.1633969,0.7883057207);(605.1504864,0.7850141397);(679.1872622,1.116047221);(707.1821763,0.8432369506);(778.2138755,1.098158044);(779.2217001,1.106954338);(781.200965,3.474658914);(782.2032898,1.855647049);(783.2027151,0.9387841025)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.587023725);(59.01275342,0.8077080442);(73.04679982,1.513312529);(89.04171392,0.7276996113);(131.0522772,0.969485085);(160.0550159,0.7465499855);(161.0628405,1.36240901);(162.0706651,0.7616303258);(189.0577546,0.7576490826);(203.091801,1.163799356);(204.0996256,0.9842465581);(205.0526687,0.9966650397);(206.0604933,0.7387270796);(233.1023643,1.01209627);(249.0788812,1.117396234);(321.118405,1.911918897);(476.1133098,1.178225256);(548.1528336,0.8701543956);(589.1555723,1.382745952);(590.1633969,1.066199028);(605.1504864,0.8000078594);(619.1661356,0.7303423556);(707.1821763,0.8789425428);(721.2162227,0.9718870761);(722.2240473,0.9357942037);(751.226786,0.9922900925);(778.2138755,0.7693589167);(779.2217001,1.041080735);(781.200965,3.681080579);(782.2032898,1.965886863);(783.2027151,0.9945551531)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,0.9928895048);(73.04679982,1.734080541);(89.02331672,1.268410735);(89.04171392,0.9781404188);(90.03114132,0.7008568872);(90.04953852,0.7638073143);(117.036628,1.332051424);(131.0522772,1.089923761);(161.0628405,1.341431024);(205.0526687,0.6603240194);(249.0788812,2.07420794);(321.118405,1.051096094);(476.1133098,1.029816426);(517.1160485,0.7620513395);(533.1109626,0.7617428681);(548.1528336,1.392535794);(619.1661356,0.7637234769);(620.1739602,0.7347249031);(635.1610497,0.976282243);(636.1688743,1.011596076);(649.1766989,0.7289925693);(679.1872622,2.342735682);(680.1898101,1.049980384);(707.1821763,0.8395477127);(778.2138755,1.383008114);(779.2162212,0.75376792);(779.2217001,1.311620365);(780.2240469,0.7150568986);(781.200965,3.397057412);(782.2032898,1.814203845);(783.2027151,0.9178177119)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.618455652);(59.01275342,0.6863667817);(73.04679982,1.579970471);(87.00766752,0.9462769133);(88.01549212,0.6680196302);(89.04171392,0.8912117645);(90.04953852,0.6959267312);(103.0025816,1.058173267);(117.036628,1.017556143);(130.0444526,0.627155697);(131.0522772,1.178217471);(161.0628405,2.340397031);(162.0706651,1.403272264);(219.0683179,0.6533637952);(249.0788812,1.077733853);(321.118405,1.679355345);(476.1133098,1.418485672);(548.1528336,0.8392679529);(589.1555723,1.045856919);(590.1633969,0.6293570458);(605.1504864,0.6923773554);(663.1559638,0.7154889332);(679.1872622,1.315210637);(707.1821763,0.7944009257);(708.2083981,0.7225343593);(778.2138755,0.9952660363);(779.2217001,1.112122444);(780.2240469,0.6062964915);(781.200965,3.322787827);(782.2032898,1.774540057);(783.2027151,0.8977515392)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7913089985);(58.00492882,0.6261290616);(59.01275342,1.498092556);(60.02057802,0.6291288123);(73.04679982,1.621902768);(89.04171392,0.9148644574);(117.036628,1.245880938);(131.0522772,1.019416528);(159.0471913,1.397375374);(160.0550159,1.313383672);(161.0628405,2.402229645);(162.0706651,1.336093341);(175.0421054,1.523643647);(176.04993,0.8189107559);(249.0788812,1.106336828);(278.1000171,0.6669500233);(321.118405,1.723925309);(476.1133098,1.456132174);(548.1528336,0.8615420609);(619.1661356,1.071173618);(620.1739602,0.7020235563);(635.1610497,0.816024953);(663.1559638,0.8141935959);(679.1872622,1.095591986);(707.1821763,0.8276986881);(778.2138755,1.067275168);(779.2217001,1.170882466);(780.2240469,0.6383307297);(781.200965,3.410974365);(782.2032898,1.821636216);(783.2027151,0.9215777973)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,1.084987448);(73.04679982,1.894929507);(89.02331672,1.386065337);(89.04171392,1.068870274);(90.03114132,0.7658666162);(117.036628,1.455609176);(131.0522772,1.876783167);(175.0421054,0.7016695077);(205.0526687,0.7215740212);(219.0683179,0.705966128);(249.0788812,2.266606273);(321.118405,1.145940369);(476.1133098,1.03047872);(548.1528336,1.521703926);(605.1504864,0.7988220548);(606.158311,0.7928792623);(619.1661356,0.8558265846);(635.1610497,1.116477096);(636.1688743,0.7571726505);(649.1766989,0.7966120938);(679.1872622,2.560041975);(680.1898101,1.147373934);(707.1821763,0.794588634);(765.2060509,0.6889041356);(778.2138755,1.582795592);(779.2162212,0.8626562126);(779.2217001,1.514115199);(780.2240469,0.8254511345);(781.200965,3.712159948);(782.2032898,1.982484849);(783.2027151,1.002952184)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.6818740617);(59.01275342,0.7567490146);(73.04679982,1.741985669);(89.04171392,0.9825994535);(90.04953852,0.7672892717);(103.0025816,0.6293275823);(117.0182308,0.661713283);(117.036628,0.699546596);(130.0444526,0.6914662369);(131.0522772,1.299035639);(132.0601018,0.7884876147);(145.0315421,0.6391866957);(161.0628405,1.371077203);(162.0706651,0.7716533267);(249.0788812,1.185503759);(277.0921925,0.5899844976);(321.118405,1.851561783);(476.1133098,1.563941704);(548.1528336,0.847328212);(559.145009,0.6622248734);(679.1872622,1.450076519);(680.1898101,0.6499034064);(691.2056594,0.5910265796);(707.1821763,0.7629420519);(778.2138755,1.163055722);(779.2162212,0.6338893342);(779.2217001,1.300471089);(780.2240469,0.708978641);(781.200965,3.66351706);(782.2032898,1.956507038);(783.2027151,0.9898098376)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,0.8579295408);(73.04679982,1.857711027);(89.04171392,1.047876497);(117.036628,1.427019426);(131.0522772,1.840232051);(132.0601018,0.6616756651);(159.0471913,0.9549819297);(160.0550159,0.9913380256);(162.0706651,0.6666183292);(175.0421054,1.157809854);(176.04993,0.8862555143);(189.0577546,1.011710781);(190.0655792,0.6839601697);(205.0526687,1.19424059);(249.0788812,1.267187014);(321.118405,2.168218153);(476.1133098,1.336170375);(548.1528336,0.9868015633);(589.1555723,0.9598809453);(590.1633969,0.8569174141);(619.1661356,1.247755851);(635.1610497,0.9393471777);(679.1872622,1.254879981);(707.1821763,0.8276168673);(778.2138755,1.292544895);(779.2162212,0.7044636016);(779.2217001,1.420361517);(780.2240469,0.7743393806);(781.200965,3.906895541);(782.2032898,2.086483698);(783.2027151,1.055565888)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,0.9944854793);(73.04679982,1.736867909);(89.02331672,1.270449583);(89.04171392,0.9797126855);(90.03114132,0.7019834473);(117.036628,1.334192568);(131.0522772,1.278901248);(132.0601018,0.7861711257);(159.0471913,0.6666257309);(161.0628405,1.367049131);(162.0706651,0.769386295);(175.0421054,0.6431412069);(205.0526687,0.6613854268);(219.0683179,0.6470794335);(249.0788812,2.07754203);(321.118405,1.05278563);(476.1133098,1.031471757);(548.1528336,1.394774162);(649.1766989,0.667276382);(650.1845235,0.6766115822);(679.1872622,2.619067057);(680.1898101,1.173828126);(707.1821763,0.6833653787);(765.2060509,0.6516241275);(778.2138755,1.486826673);(779.2162212,0.8103511741);(779.2217001,1.446687359);(780.2240469,0.7886914563);(781.200965,3.402517856);(782.2032898,1.817120003);(783.2027151,0.9192930157)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6561599595);(59.01275342,1.07832599);(60.02057802,0.6827844126);(73.04679982,1.883295278);(89.02331672,1.377555362);(89.04171392,1.06230777);(90.03114132,0.7611644529);(117.036628,1.446672226);(159.0471913,0.6394611197);(175.0421054,1.175546407);(176.04993,0.7638270871);(204.0996256,0.7170618446);(205.0526687,0.7171437994);(219.0683179,0.7016317335);(249.0788812,2.252690073);(305.1418881,0.7245898843);(306.1497127,0.8815074376);(393.1579288,1.018909924);(476.1133098,1.024151927);(620.1923574,1.342247864);(621.1945456,0.637678408);(691.2056594,0.8576194617);(692.213484,0.6571387732);(751.226786,1.135626314);(779.2217001,1.127980546);(850.2533993,0.9262114177);(851.2612239,0.9468707614);(853.2404888,4.774664286);(854.2426518,2.957750705);(855.2420064,1.678707543);(856.2428515,0.6299135077)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7647665147);(58.00492882,0.7123638816);(59.01275342,1.704420213);(60.02057802,0.7157767786);(73.04679982,1.704695536);(131.0522772,1.194775586);(132.0601018,1.043228638);(161.0628405,1.534707811);(162.0706651,0.8579508803);(203.091801,1.115069862);(204.0996256,0.8616652986);(249.0788812,1.258709179);(305.1418881,0.7099645992);(306.1497127,0.8637148933);(393.1579288,1.92679751);(394.1595751,0.6300854547);(476.1133098,1.327231022);(620.1923574,0.8699448389);(691.2056594,1.202665164);(692.213484,0.6589315605);(707.2005735,0.8906550527);(708.2083981,0.706057892);(779.2217001,1.148342167);(780.2240469,0.6260424207);(794.2635711,0.8395670367);(823.2663098,0.9983638983);(851.2612239,0.8712372752);(853.2404888,4.914612894);(854.2426518,3.044444359);(855.2420064,1.727911585);(856.2428515,0.6483766945)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8158017165);(73.04679982,1.476951922);(87.00766752,0.6534483037);(89.04171392,0.7102150539);(103.0025816,1.070755206);(117.036628,0.8126801387);(130.0444526,0.6143624695);(131.0522772,1.718118111);(132.0601018,0.7138614136);(161.0628405,1.109879971);(162.0706651,0.7117508093);(204.0996256,0.6087242114);(205.0526687,0.7941230291);(206.0604933,0.99982724);(219.0683179,0.6611324503);(249.0788812,1.912341311);(305.1418881,0.6151148737);(306.1497127,0.748324463);(393.1579288,0.8649674287);(476.1133098,0.8694174416);(620.1923574,1.139453701);(661.1950961,1.056858462);(662.2029207,0.615202151);(677.1900102,0.6791088161);(779.2217001,1.113632983);(780.2479219,0.7487300839);(823.2663098,0.8609819185);(851.2612239,0.6204294986);(853.2404888,4.258031306);(854.2426518,2.637713218);(855.2420064,1.497066357)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.5721628439);(44.99710422,0.6873865926);(59.01275342,0.8510909274);(73.04679982,1.622278616);(87.00766752,0.5859481702);(103.0025816,0.6344153073);(117.0182308,0.6670628265);(131.0522772,2.506540584);(132.0601018,1.267114726);(133.0131449,0.5797698605);(162.0706651,0.7817844987);(203.091801,1.061159576);(204.0996256,0.820006364);(249.0788812,1.195087825);(305.1418881,0.6756399387);(306.1497127,0.8219568669);(393.1579288,1.833642625);(394.1595751,0.5996227115);(476.1133098,1.26306338);(620.1923574,0.758098705);(631.1845328,0.5923940454);(779.2217001,1.121584918);(780.2240469,0.6114551544);(794.2635711,0.5880131897);(823.2663098,0.945699406);(824.2684723,0.5854049757);(851.2612239,0.7480634296);(853.2404888,4.677006091);(854.2426518,2.897254599);(855.2420064,1.644372239);(856.2428515,0.6170296246)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.7142042831);(58.00492882,0.6809857144);(59.01275342,1.096365969);(60.02057802,0.9387248562);(73.04679982,1.82457978);(87.00766752,0.9664254949);(88.01549212,0.8872715202);(89.02331672,1.426651134);(89.04171392,1.0291882);(90.03114132,0.9148911726);(103.0025816,0.6591663769);(117.0182308,0.6194112221);(117.036628,0.7327147389);(133.0131449,0.5976124281);(147.0287941,0.8434899994);(177.0393574,1.390535927);(306.1497127,0.6006019369);(403.0659614,0.6247603652);(404.073786,1.477227941);(465.1974526,1.68998463);(466.1989964,0.6969969453);(692.2318812,0.7682842167);(751.226786,1.355820505);(752.2291103,0.7234682732);(779.2217001,1.06078551);(850.2533993,0.851741325);(851.2612239,0.8881066297);(853.2404888,4.625804576);(854.2426518,2.86553691);(855.2420064,1.626370477);(856.2428515,0.6102746941)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,1.033842128);(60.02057802,0.6546177101);(73.04679982,1.805604257);(89.02331672,1.32072748);(89.04171392,1.018484703);(90.03114132,0.7297643619);(90.04953852,0.7953112362);(117.036628,1.386993087);(131.0522772,0.957045512);(175.0421054,0.6685934466);(203.091801,0.6868325191);(204.0996256,0.6986184235);(205.0526687,0.6875596794);(219.0683179,0.6726875281);(233.1023643,1.043603343);(249.0788812,2.159760519);(393.1579288,0.9768771357);(476.1133098,0.9819028923);(620.1923574,1.286876512);(691.2056594,0.6680511898);(707.2005735,0.6923831011);(708.2083981,0.8275800049);(721.2162227,0.6775244572);(751.226786,2.177557318);(752.2291103,1.161948522);(779.2217001,1.024107955);(850.2533993,1.022827714);(851.2612239,0.9631160614);(853.2404888,4.346456474);(854.2426518,2.69248976);(855.2420064,1.528155453)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(227.0338851,6.101194576);(385.0554084,2.774823108);(387.0710585,27.25281495);(405.0816232,17.26275363);(545.0925818,3.572298361);(563.1031465,17.29877751);(581.1137111,6.540605999)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(177.0393644,3.667891969);(213.0546206,6.288755528);(227.0338851,22.05797972);(229.0495352,10.81230038);(369.0604938,1.973921223);(387.0710585,21.80646422);(405.0816232,11.52404434);(563.1031465,2.416500184)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(43.01784114,0.6089257206);(59.01275576,0.7421455513);(87.00767038,1.773296764);(89.02332044,0.8475329677);(117.0182351,0.9943878799);(161.0444498,0.9649158322);(173.0080643,0.7290849733);(175.0237144,0.6864496335);(177.0393644,3.459690437);(179.0550145,0.7254780319);(199.0389705,1.698256537);(213.0546206,4.568675088);(227.0338851,29.5256831);(229.0495352,5.770070911);(257.0444498,2.15080162);(271.0600999,0.8495586928);(301.0706646,1.15719061);(317.0655792,0.6767656792);(369.0604938,0.5908704496);(371.0761439,0.7928489473);(377.0867085,0.7623115124);(387.0710585,8.366035605);(405.0816232,1.912530627);(431.0608877,0.6433657461);(475.0871025,0.73462176);(489.066367,0.5901341007);(495.1133172,0.61885525);(519.0769317,1.022062275);(521.0925818,0.8983310109);(537.1238819,0.8007891805);(563.1031465,1.687743856)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(71.01385292,1.353691065);(87.00876754,0.8794991399);(89.0244176,1.33256787);(103.0036822,1.0593454);(117.0193322,1.43171916);(147.0298969,1.21392167);(175.0248115,0.9414919456);(267.0298969,2.803501944);(297.0404616,2.452141587);(327.0510263,0.913008265);(357.061591,1.513579376);(359.077241,2.596135083);(385.0565056,5.596714081);(399.0721556,2.276653949);(403.0670703,11.96715399);(427.0670703,1.792680298);(429.0827203,1.991322974);(445.0776349,1.326150939);(457.0776349,1.568005302);(461.0725496,1.0101967);(517.0987643,3.539213697);(533.0936789,3.082668012);(535.109329,8.203069316);(561.0885936,6.65663586);(579.0991582,12.53922899)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(59.01385292,0.9601418193);(87.00876754,1.104419073);(89.0244176,1.059704603);(103.0400677,1.667733115);(131.0349823,1.028884525);(147.0298969,1.145445064);(175.0248115,1.44924617);(211.0400677,1.178654347);(225.0193322,1.917016029);(227.0349823,1.581257816);(269.045547,1.100915797);(285.0404616,1.705981572);(299.0561117,1.954266477);(341.0666763,1.430296984);(355.0459409,1.05042332);(357.061591,4.705074775);(359.077241,6.848223725);(385.0565056,9.727072788);(387.0721556,1.579681432);(403.0670703,16.06166864);(415.0670703,1.147698411);(489.1038497,1.390686196);(491.1194998,1.148755477);(517.0987643,6.050694465);(533.0936789,1.852893791);(535.109329,3.336395466);(561.0885936,5.595925419);(579.0991582,1.1016214)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(43.0189383,2.093802477);(59.01385292,2.315696652);(61.02950298,3.190670388);(73.02950298,1.03300818);(87.00876754,1.178065923);(91.04006766,0.9897324624);(117.0193322,0.915439711);(121.0506323,0.7969759728);(131.0349823,1.429666896);(147.0298969,1.07061109);(175.0248115,1.480371068);(225.0193322,7.703911618);(227.0349823,4.642217016);(229.0506323,1.403808018);(267.0298969,1.586236451);(269.045547,9.524699679);(299.0561117,1.206808716);(355.0459409,1.634386624);(357.061591,13.05766243);(359.077241,7.688611821);(385.0565056,1.913702064);(387.0721556,0.8449833258);(403.0670703,10.31630743);(489.1038497,2.681470083)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(59.01385,8.4);(59.01385,8.4);(129.01933,11.54);(161.04555,11.18);(170.99351,10.52);(170.99351,10.52);(170.99351,10.52);(175.02481,21.17);(175.02481,21.17);(175.02481,21.17);(175.02481,21.17);(175.02481,21.17);(177.04046,8.24);(177.04046,8.24);(225.01933,39.89);(227.03498,36.21);(229.05063,8.72);(383.04086,27.63);(383.04086,27.63);(383.04086,27.63);(383.04086,27.63);(383.04086,27.63);(383.04086,27.63);(383.04086,27.63);(385.05651,97.49);(385.05651,97.49);(385.05651,97.49);(385.05651,97.49);(385.05651,97.49);(385.05651,97.49);(385.05651,97.49);(385.05651,97.49);(385.05651,97.49);(385.05651,97.49);(385.05651,97.49);(387.07216,15.77);(387.07216,15.77);(387.07216,15.77);(401.05142,91.21);(401.05142,91.21);(401.05142,91.21);(401.05142,91.21);(401.05142,91.21);(401.05142,91.21);(401.05142,91.21);(401.05142,91.21);(401.05142,91.21);(401.05142,91.21);(401.05142,91.21);(401.05142,91.21);(401.05142,91.21);(401.05142,91.21);(401.05142,91.21);(401.05142,91.21);(401.05142,91.21);(401.05142,91.21);(401.05142,91.21);(401.05142,91.21);(401.05142,91.21);(401.05142,91.21);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(461.07255,13.75);(461.07255,13.75);(461.07255,13.75);(535.10933,10.86);(535.10933,10.86);(535.10933,10.86);(535.10933,10.86);(535.10933,10.86);(543.07803,16.78);(561.08859,59.65);(561.08859,59.65);(561.08859,59.65);(561.08859,59.65);(561.08859,59.65);(561.08859,59.65);(561.08859,59.65);(561.08859,59.65);(561.08859,59.65);(561.08859,59.65);(561.08859,59.65);(561.08859,59.65);(561.08859,59.65);(561.08859,59.65);(561.08859,59.65);(579.09916,75.21);(579.09916,75.21);(579.09916,75.21);(579.09916,75.21);(579.09916,75.21);(579.09916,75.21);(579.09916,75.21);(579.09916,75.21);(579.09916,75.21);(579.09916,75.21);(579.09916,75.21);(579.09916,75.21);(579.09916,75.21);(579.09916,75.21);(579.09916,75.21);(579.09916,75.21);(579.09916,75.21);(579.09916,75.21);(579.09916,75.21);(579.09916,75.21);(579.09916,75.21);(579.09916,75.21)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(41.00329,16.84);(59.01385,46.49);(59.01385,46.49);(72.99312,25.58);(75.00877,20.82);(84.99312,5.76);(87.00877,32.19);(87.00877,32.19);(87.00877,32.19);(89.02442,14.66);(89.02442,14.66);(100.98803,5.82);(147.0299,11.34);(149.04555,16.15);(175.02481,7.75);(175.02481,7.75);(175.02481,7.75);(175.02481,7.75);(175.02481,7.75);(193.03538,6.48);(193.03538,6.48);(225.01933,78.71);(227.03498,12.27);(229.05063,6.35);(285.04046,6.82);(285.04046,6.82);(357.06159,19.76);(357.06159,19.76);(357.06159,19.76);(359.07724,8.55);(359.07724,8.55);(359.07724,8.55);(383.04086,8.82);(383.04086,8.82);(383.04086,8.82);(383.04086,8.82);(383.04086,8.82);(383.04086,8.82);(383.04086,8.82);(385.05651,81.37);(385.05651,81.37);(385.05651,81.37);(385.05651,81.37);(385.05651,81.37);(385.05651,81.37);(385.05651,81.37);(385.05651,81.37);(385.05651,81.37);(385.05651,81.37);(385.05651,81.37);(399.03577,6.24);(399.03577,6.24);(399.03577,6.24);(401.05142,20.68);(401.05142,20.68);(401.05142,20.68);(401.05142,20.68);(401.05142,20.68);(401.05142,20.68);(401.05142,20.68);(401.05142,20.68);(401.05142,20.68);(401.05142,20.68);(401.05142,20.68);(401.05142,20.68);(401.05142,20.68);(401.05142,20.68);(401.05142,20.68);(401.05142,20.68);(401.05142,20.68);(401.05142,20.68);(401.05142,20.68);(401.05142,20.68);(401.05142,20.68);(401.05142,20.68);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(403.06707,100.0);(461.07255,5.61);(461.07255,5.61);(461.07255,5.61);(519.07803,13.58);(519.07803,13.58);(519.07803,13.58);(519.07803,13.58);(519.07803,13.58);(519.07803,13.58);(521.09368,7.38);(521.09368,7.38);(521.09368,7.38);(521.09368,7.38);(535.10933,8.8);(535.10933,8.8);(535.10933,8.8);(535.10933,8.8);(535.10933,8.8);(551.10424,11.36);(551.10424,11.36);(551.10424,11.36);(551.10424,11.36);(551.10424,11.36);(561.08859,14.26);(561.08859,14.26);(561.08859,14.26);(561.08859,14.26);(561.08859,14.26);(561.08859,14.26);(561.08859,14.26);(561.08859,14.26);(561.08859,14.26);(561.08859,14.26);(561.08859,14.26);(561.08859,14.26);(561.08859,14.26);(561.08859,14.26);(561.08859,14.26);(579.09916,11.18);(579.09916,11.18);(579.09916,11.18);(579.09916,11.18);(579.09916,11.18);(579.09916,11.18);(579.09916,11.18);(579.09916,11.18);(579.09916,11.18);(579.09916,11.18);(579.09916,11.18);(579.09916,11.18);(579.09916,11.18);(579.09916,11.18);(579.09916,11.18);(579.09916,11.18);(579.09916,11.18);(579.09916,11.18);(579.09916,11.18);(579.09916,11.18);(579.09916,11.18);(579.09916,11.18)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,9.63);(59.01385,27.54);(59.01385,27.54);(73.0295,8.41);(87.00877,18.97);(87.00877,18.97);(87.00877,18.97);(100.98803,6.42);(119.03498,6.79);(225.01933,100.0);(227.03498,19.99);(229.05063,9.26);(269.04555,5.49);(297.04046,19.3);(297.04046,19.3);(299.05611,22.58);(299.05611,22.58);(301.07176,6.36);(313.03538,5.19);(315.05103,7.82);(315.05103,7.82);(327.05103,11.1);(327.05103,11.1);(329.06668,11.41);(343.04594,9.33);(343.04594,9.33);(343.04594,9.33);(343.04594,9.33);(357.06159,13.53);(357.06159,13.53);(357.06159,13.53);(359.07724,5.26);(359.07724,5.26);(359.07724,5.26);(373.05651,6.6);(373.05651,6.6);(373.05651,6.6);(373.05651,6.6);(375.07216,17.05);(375.07216,17.05);(385.05651,14.12);(385.05651,14.12);(385.05651,14.12);(385.05651,14.12);(385.05651,14.12);(385.05651,14.12);(385.05651,14.12);(385.05651,14.12);(385.05651,14.12);(385.05651,14.12);(385.05651,14.12);(401.05142,5.71);(401.05142,5.71);(401.05142,5.71);(401.05142,5.71);(401.05142,5.71);(401.05142,5.71);(401.05142,5.71);(401.05142,5.71);(401.05142,5.71);(401.05142,5.71);(401.05142,5.71);(401.05142,5.71);(401.05142,5.71);(401.05142,5.71);(401.05142,5.71);(401.05142,5.71);(401.05142,5.71);(401.05142,5.71);(401.05142,5.71);(401.05142,5.71);(401.05142,5.71);(401.05142,5.71);(403.06707,16.95);(403.06707,16.95);(403.06707,16.95);(403.06707,16.95);(403.06707,16.95);(403.06707,16.95);(403.06707,16.95);(403.06707,16.95);(403.06707,16.95);(403.06707,16.95);(403.06707,16.95);(403.06707,16.95);(403.06707,16.95);(403.06707,16.95);(403.06707,16.95);(403.06707,16.95);(403.06707,16.95);(403.06707,16.95);(403.06707,16.95);(403.06707,16.95);(403.06707,16.95);(403.06707,16.95);(403.06707,16.95);(403.06707,16.95);(403.06707,16.95)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(131.03389,11.04);(159.0288,14.35);(159.0288,14.35);(177.03936,19.2);(177.03936,19.2);(177.03936,19.2);(177.03936,19.2);(177.03936,19.2);(359.07614,8.17);(359.07614,8.17);(387.07106,67.72);(387.07106,67.72);(387.07106,67.72);(387.07106,67.72);(387.07106,67.72);(387.07106,67.72);(387.07106,67.72);(387.07106,67.72);(387.07106,67.72);(387.07106,67.72);(387.07106,67.72);(387.07106,67.72);(387.07106,67.72);(387.07106,67.72);(405.08162,80.55);(405.08162,80.55);(405.08162,80.55);(405.08162,80.55);(405.08162,80.55);(405.08162,80.55);(405.08162,80.55);(405.08162,80.55);(405.08162,80.55);(405.08162,80.55);(405.08162,80.55);(405.08162,80.55);(405.08162,80.55);(405.08162,80.55);(405.08162,80.55);(405.08162,80.55);(405.08162,80.55);(405.08162,80.55);(405.08162,80.55);(405.08162,80.55);(405.08162,80.55);(405.08162,80.55);(405.08162,80.55);(517.09767,10.78);(517.09767,10.78);(535.10823,29.8);(535.10823,29.8);(535.10823,29.8);(535.10823,29.8);(535.10823,29.8);(535.10823,29.8);(535.10823,29.8);(535.10823,29.8);(535.10823,29.8);(535.10823,29.8);(535.10823,29.8);(545.09258,11.43);(545.09258,11.43);(545.09258,11.43);(545.09258,11.43);(563.10315,100.0);(563.10315,100.0);(563.10315,100.0);(563.10315,100.0);(563.10315,100.0);(563.10315,100.0);(563.10315,100.0);(563.10315,100.0);(563.10315,100.0);(563.10315,100.0);(563.10315,100.0);(563.10315,100.0);(563.10315,100.0);(563.10315,100.0);(563.10315,100.0);(563.10315,100.0);(563.10315,100.0);(563.10315,100.0);(563.10315,100.0);(563.10315,100.0);(563.10315,100.0);(563.10315,100.0);(563.10315,100.0);(563.10315,100.0);(563.10315,100.0);(563.10315,100.0);(563.10315,100.0);(581.11371,73.08);(581.11371,73.08);(581.11371,73.08);(581.11371,73.08);(581.11371,73.08);(581.11371,73.08);(581.11371,73.08);(581.11371,73.08);(581.11371,73.08);(581.11371,73.08);(581.11371,73.08);(581.11371,73.08);(581.11371,73.08);(581.11371,73.08);(581.11371,73.08);(581.11371,73.08);(581.11371,73.08);(581.11371,73.08);(581.11371,73.08);(581.11371,73.08);(581.11371,73.08);(581.11371,73.08);(581.11371,73.08);(581.11371,73.08)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(131.03389,8.21);(159.0288,10.71);(159.0288,10.71);(177.03936,12.6);(177.03936,12.6);(177.03936,12.6);(177.03936,12.6);(177.03936,12.6);(181.07066,9.82);(227.03389,19.85);(229.04954,35.76);(359.07614,10.47);(359.07614,10.47);(361.09179,8.52);(387.07106,100.0);(387.07106,100.0);(387.07106,100.0);(387.07106,100.0);(387.07106,100.0);(387.07106,100.0);(387.07106,100.0);(387.07106,100.0);(387.07106,100.0);(387.07106,100.0);(387.07106,100.0);(387.07106,100.0);(387.07106,100.0);(387.07106,100.0);(389.08671,19.41);(389.08671,19.41);(389.08671,19.41);(389.08671,19.41);(389.08671,19.41);(389.08671,19.41);(389.08671,19.41);(405.08162,99.89);(405.08162,99.89);(405.08162,99.89);(405.08162,99.89);(405.08162,99.89);(405.08162,99.89);(405.08162,99.89);(405.08162,99.89);(405.08162,99.89);(405.08162,99.89);(405.08162,99.89);(405.08162,99.89);(405.08162,99.89);(405.08162,99.89);(405.08162,99.89);(405.08162,99.89);(405.08162,99.89);(405.08162,99.89);(405.08162,99.89);(405.08162,99.89);(405.08162,99.89);(405.08162,99.89);(405.08162,99.89);(445.07654,10.31);(445.07654,10.31);(445.07654,10.31);(445.07654,10.31);(447.09219,19.77);(447.09219,19.77);(447.09219,19.77);(449.10784,11.9);(449.10784,11.9);(449.10784,11.9);(463.0871,12.09);(463.0871,12.09);(465.10275,27.33);(465.10275,27.33);(491.08202,9.54);(491.08202,9.54);(491.08202,9.54);(491.08202,9.54);(491.08202,9.54);(491.08202,9.54);(491.08202,9.54);(493.09767,18.04);(493.09767,18.04);(493.09767,18.04);(493.09767,18.04);(495.11332,11.57);(495.11332,11.57);(495.11332,11.57);(495.11332,11.57);(503.08202,24.11);(503.08202,24.11);(503.08202,24.11);(505.09767,34.92);(505.09767,34.92);(507.11332,63.47);(507.11332,63.47);(509.12897,13.65);(509.12897,13.65);(517.09767,12.28);(517.09767,12.28);(521.09258,8.23);(521.09258,8.23);(521.09258,8.23);(521.09258,8.23);(535.10823,31.24);(535.10823,31.24);(535.10823,31.24);(535.10823,31.24);(535.10823,31.24);(535.10823,31.24);(535.10823,31.24);(535.10823,31.24);(535.10823,31.24);(535.10823,31.24);(535.10823,31.24);(545.09258,40.82);(545.09258,40.82);(545.09258,40.82);(545.09258,40.82);(563.10315,99.46);(563.10315,99.46);(563.10315,99.46);(563.10315,99.46);(563.10315,99.46);(563.10315,99.46);(563.10315,99.46);(563.10315,99.46);(563.10315,99.46);(563.10315,99.46);(563.10315,99.46);(563.10315,99.46);(563.10315,99.46);(563.10315,99.46);(563.10315,99.46);(563.10315,99.46);(563.10315,99.46);(563.10315,99.46);(563.10315,99.46);(563.10315,99.46);(563.10315,99.46);(563.10315,99.46);(563.10315,99.46);(563.10315,99.46);(563.10315,99.46);(563.10315,99.46);(563.10315,99.46);(581.11371,15.92);(581.11371,15.92);(581.11371,15.92);(581.11371,15.92);(581.11371,15.92);(581.11371,15.92);(581.11371,15.92);(581.11371,15.92);(581.11371,15.92);(581.11371,15.92);(581.11371,15.92);(581.11371,15.92);(581.11371,15.92);(581.11371,15.92);(581.11371,15.92);(581.11371,15.92);(581.11371,15.92);(581.11371,15.92);(581.11371,15.92);(581.11371,15.92);(581.11371,15.92);(581.11371,15.92);(581.11371,15.92);(581.11371,15.92)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(59.01276,55.63);(59.01276,55.63);(61.02841,36.19);(61.02841,36.19);(73.02841,31.82);(73.02841,31.82);(89.02332,31.34);(89.02332,31.34);(101.02332,35.09);(101.02332,35.09);(129.01824,28.0);(133.04954,28.29);(161.04445,24.46);(161.04445,24.46);(161.04445,24.46);(161.04445,24.46);(179.05501,57.78);(179.05501,57.78);(179.05501,57.78);(179.05501,57.78);(179.05501,57.78);(179.05501,57.78);(179.05501,57.78);(387.07106,30.4);(387.07106,30.4);(387.07106,30.4);(387.07106,30.4);(387.07106,30.4);(387.07106,30.4);(387.07106,30.4);(387.07106,30.4);(387.07106,30.4);(387.07106,30.4);(387.07106,30.4);(387.07106,30.4);(387.07106,30.4);(387.07106,30.4);(389.08671,22.88);(389.08671,22.88);(389.08671,22.88);(389.08671,22.88);(389.08671,22.88);(389.08671,22.88);(389.08671,22.88);(405.08162,91.28);(405.08162,91.28);(405.08162,91.28);(405.08162,91.28);(405.08162,91.28);(405.08162,91.28);(405.08162,91.28);(405.08162,91.28);(405.08162,91.28);(405.08162,91.28);(405.08162,91.28);(405.08162,91.28);(405.08162,91.28);(405.08162,91.28);(405.08162,91.28);(405.08162,91.28);(405.08162,91.28);(405.08162,91.28);(405.08162,91.28);(405.08162,91.28);(405.08162,91.28);(405.08162,91.28);(405.08162,91.28);(415.06597,21.6);(415.06597,21.6);(415.06597,21.6);(417.08162,17.91);(417.08162,17.91);(433.07654,24.3);(433.07654,24.3);(443.06089,20.91);(443.06089,20.91);(443.06089,20.91);(445.07654,21.47);(445.07654,21.47);(445.07654,21.47);(445.07654,21.47);(449.10784,24.23);(449.10784,24.23);(449.10784,24.23);(465.10275,100.0);(465.10275,100.0);(477.10275,26.72);(477.10275,26.72);(481.13405,19.53);(481.13405,19.53);(489.06637,24.78);(489.06637,24.78);(489.06637,24.78);(489.06637,24.78);(489.06637,24.78);(491.08202,37.6);(491.08202,37.6);(491.08202,37.6);(491.08202,37.6);(491.08202,37.6);(491.08202,37.6);(491.08202,37.6);(495.11332,18.19);(495.11332,18.19);(495.11332,18.19);(495.11332,18.19);(503.08202,34.73);(503.08202,34.73);(503.08202,34.73);(505.09767,47.23);(505.09767,47.23);(507.11332,65.46);(507.11332,65.46);(509.12897,49.47);(509.12897,49.47);(553.1188,26.7);(553.1188,26.7);(553.1188,26.7);(553.1188,26.7);(553.1188,26.7);(553.1188,26.7);(553.1188,26.7);(553.1188,26.7);(553.1188,26.7);(581.11371,27.16);(581.11371,27.16);(581.11371,27.16);(581.11371,27.16);(581.11371,27.16);(581.11371,27.16);(581.11371,27.16);(581.11371,27.16);(581.11371,27.16);(581.11371,27.16);(581.11371,27.16);(581.11371,27.16);(581.11371,27.16);(581.11371,27.16);(581.11371,27.16);(581.11371,27.16);(581.11371,27.16);(581.11371,27.16);(581.11371,27.16);(581.11371,27.16);(581.11371,27.16);(581.11371,27.16);(581.11371,27.16);(581.11371,27.16)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

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 Urolithin A-3,8-diglucuronide